@MOLECULE FDBF00001 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 N -32.4280 -25.3550 -0.4550 N.2 1 UNK -0.2928 2 C -31.4230 -24.7110 -0.0600 C.2 1 UNK 0.0699 3 N1 -30.2350 -25.1840 -0.2900 N.pl3 1 UNK -0.3496 4 H -33.3333 -25.0066 -0.2865 H 1 UNK 0.1875 5 H1 -31.5404 -23.8166 0.4413 H 1 UNK 0.0988 6 H2 -30.1293 -26.0377 -0.7688 H 1 UNK 0.1431 7 H3 -29.4405 -24.6887 0.0145 H 1 UNK 0.1431 @BOND 1 1 2 2 2 2 3 1 3 1 4 1 4 2 5 1 5 3 6 1 6 3 7 1 @MOLECULE FDBF00002 16 16 0 0 0 SMALL GASTEIGER @ATOM 1 C -31.0910 -18.3900 0.0080 C.2 1 UNK 0.2025 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 -0.3040 4 C1 -29.4390 -20.0070 -0.7590 C.3 1 UNK 0.0145 5 C2 -27.8990 -19.9590 -0.7350 C.3 1 UNK -0.0357 6 C3 -27.4850 -18.6670 0.0030 C.3 1 UNK -0.0357 7 C4 -28.7420 -17.7850 0.1390 C.3 1 UNK 0.0145 8 H -31.8239 -19.0757 -0.2320 H 1 UNK 0.1253 9 H1 -29.8079 -20.1110 -1.7580 H 1 UNK 0.0464 10 H2 -29.8501 -20.8367 -0.2228 H 1 UNK 0.0464 11 H3 -27.5185 -19.9462 -1.7350 H 1 UNK 0.0281 12 H4 -27.5033 -20.8198 -0.2376 H 1 UNK 0.0281 13 H5 -26.7355 -18.1500 -0.5590 H 1 UNK 0.0281 14 H6 -27.0815 -18.8975 0.9668 H 1 UNK 0.0281 15 H7 -28.8532 -17.4161 1.1372 H 1 UNK 0.0464 16 H8 -28.7257 -16.9089 -0.4751 H 1 UNK 0.0464 @BOND 1 1 2 2 2 1 3 am 3 3 4 1 4 3 7 1 5 4 5 1 6 5 6 1 7 6 7 1 8 1 8 1 9 4 9 1 10 4 10 1 11 5 11 1 12 5 12 1 13 6 13 1 14 6 14 1 15 7 15 1 16 7 16 1 @MOLECULE FDBF00003 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 C -28.6620 -16.6600 -0.8600 C.2 1 UNK 0.1974 2 O -29.4260 -16.6470 -1.8120 O.2 1 UNK -0.2797 3 N -27.7470 -15.6850 -0.6800 N.am 1 UNK -0.3319 4 H -28.7172 -17.4330 -0.1785 H 1 UNK 0.1249 5 H1 -27.6855 -14.9427 -1.3238 H 1 UNK 0.1447 6 H2 -27.1409 -15.7158 0.0952 H 1 UNK 0.1447 @BOND 1 1 2 2 2 1 3 am 3 1 4 1 4 3 5 1 5 3 6 1 @MOLECULE FDBF00004 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 C -5.4270 -17.1480 -1.3510 C.3 1 UNK -0.0252 2 C1 -4.4750 -18.2650 -1.0320 C.2 1 UNK 0.0387 3 O -4.9490 -19.3320 -0.5600 O.co2 1 UNK -0.5501 4 O1 -3.2490 -18.0810 -1.2600 O.co2 1 UNK -0.5501 5 H -6.4243 -17.4485 -1.1061 H 1 UNK 0.0289 6 H1 -5.3699 -16.9177 -2.3944 H 1 UNK 0.0289 7 H2 -5.1650 -16.2820 -0.7798 H 1 UNK 0.0289 @BOND 1 1 2 1 2 2 3 ar 3 2 4 ar 4 1 5 1 5 1 6 1 6 1 7 1 @MOLECULE FDBF00005 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.6800 -18.1500 1.6290 C.ar 1 UNK -0.0618 2 C1 -0.6390 -18.3050 0.7100 C.ar 1 UNK -0.0618 3 C2 -0.5640 -19.4590 -0.0740 C.ar 1 UNK -0.0618 4 C3 -1.5220 -20.4650 0.0720 C.ar 1 UNK -0.0618 5 C4 -2.5370 -20.3300 1.0230 C.ar 1 UNK -0.0618 6 C5 -2.6130 -19.1740 1.8050 C.ar 1 UNK -0.0618 7 H -1.7593 -17.2793 2.1773 H 1 UNK 0.0618 8 H1 0.0750 -17.5666 0.6103 H 1 UNK 0.0618 9 H2 0.1987 -19.5681 -0.7606 H 1 UNK 0.0618 10 H3 -1.4802 -21.3077 -0.5223 H 1 UNK 0.0618 11 H4 -3.2305 -21.0839 1.1479 H 1 UNK 0.0618 12 H5 -3.3583 -19.0773 2.5122 H 1 UNK 0.0618 @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 1 7 1 8 2 8 1 9 3 9 1 10 4 10 1 11 5 11 1 12 6 12 1 @MOLECULE FDBF00006 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 C 14.6920 -0.0380 -0.0500 C.ar 1 UNK -0.0615 2 C1 14.7350 0.8620 1.0200 C.ar 1 UNK -0.0583 3 C2 15.1590 2.1750 0.8090 C.ar 1 UNK -0.0202 4 C3 15.5520 2.5870 -0.4680 C.ar 1 UNK 0.1169 5 O 15.9340 3.9050 -0.6840 O.3 1 UNK -0.5068 6 C4 15.5600 1.6740 -1.5240 C.ar 1 UNK -0.0202 7 C5 15.1420 0.3570 -1.3120 C.ar 1 UNK -0.0583 8 H 14.3281 -0.9931 0.0929 H 1 UNK 0.0618 9 H1 14.4535 0.5555 1.9644 H 1 UNK 0.0619 10 H2 15.1824 2.8421 1.5960 H 1 UNK 0.0654 11 H3 15.9282 4.5168 0.0257 H 1 UNK 0.2921 12 H4 15.8744 1.9712 -2.4609 H 1 UNK 0.0654 13 H5 15.1659 -0.3233 -2.0877 H 1 UNK 0.0619 @BOND 1 1 2 ar 2 1 7 ar 3 2 3 ar 4 3 4 ar 5 4 5 1 6 4 6 ar 7 6 7 ar 8 1 8 1 9 2 9 1 10 3 10 1 11 5 11 1 12 6 12 1 13 7 13 1 @MOLECULE FDBF00007 11 10 0 0 0 SMALL GASTEIGER @ATOM 1 C 12.2100 4.3410 0.0990 C.3 1 UNK -0.0588 2 C1 13.0650 5.5170 -0.4080 C.3 1 UNK -0.0655 3 C2 12.6820 3.9490 1.5120 C.3 1 UNK -0.0655 4 H 12.3215 3.5060 -0.5608 H 1 UNK 0.0260 5 H1 11.1802 4.6300 0.1295 H 1 UNK 0.0260 6 H2 14.0936 5.2237 -0.4369 H 1 UNK 0.0230 7 H3 12.9505 6.3516 0.2517 H 1 UNK 0.0230 8 H4 12.7450 5.7928 -1.3911 H 1 UNK 0.0230 9 H5 13.7119 3.6608 1.4769 H 1 UNK 0.0230 10 H6 12.0943 3.1296 1.8698 H 1 UNK 0.0230 11 H7 12.5677 4.7844 2.1708 H 1 UNK 0.0230 @BOND 1 1 2 1 2 1 3 1 3 1 4 1 4 1 5 1 5 2 6 1 6 2 7 1 7 2 8 1 8 3 9 1 9 3 10 1 10 3 11 1 @MOLECULE FDBF00008 18 18 0 0 0 SMALL GASTEIGER @ATOM 1 C -35.4580 -17.8660 0.6650 C.ar 1 UNK 0.0125 2 C1 -36.4340 -18.9260 0.1180 C.ar 1 UNK -0.0438 3 C2 -36.7240 -18.5770 -1.3590 C.ar 1 UNK -0.0438 4 C3 -36.1470 -17.1730 -1.6280 C.ar 1 UNK 0.0125 5 N -35.4500 -16.8790 -0.3930 N.ar 1 UNK -0.2900 6 C4 -34.7900 -15.7110 -0.2260 C.2 1 UNK 0.2764 7 O -34.1880 -15.4370 0.8000 O.2 1 UNK -0.2664 8 C5 -34.7890 -14.6910 -1.3330 C.3 1 UNK 0.0455 9 N1 -34.1160 -15.2350 -2.5230 N.4 1 UNK 0.2253 10 H -34.9416 -17.8614 1.5585 H 1 UNK 0.0814 11 H1 -36.8234 -19.7245 0.6432 H 1 UNK 0.0633 12 H2 -37.2149 -19.1753 -2.0417 H 1 UNK 0.0633 13 H3 -36.2352 -16.5896 -2.4747 H 1 UNK 0.0814 14 H4 -34.2724 -13.8134 -1.0048 H 1 UNK 0.0914 15 H5 -35.8000 -14.4466 -1.5842 H 1 UNK 0.0914 16 H6 -33.1512 -15.4702 -2.2902 H 1 UNK 0.1999 17 H7 -34.1259 -14.5380 -3.2676 H 1 UNK 0.1999 18 H8 -34.6044 -16.0740 -2.8361 H 1 UNK 0.1999 @BOND 1 1 2 ar 2 1 5 ar 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 5 6 am 7 6 7 2 8 6 8 1 9 8 9 1 10 1 10 1 11 2 11 1 12 3 12 1 13 4 13 1 14 8 14 1 15 8 15 1 16 9 16 1 17 9 17 1 18 9 18 1 @MOLECULE FDBF00009 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 O 15.1200 -6.6680 1.8580 O.2 1 UNK -0.2761 2 C 14.4410 -6.8490 0.8600 C.2 1 UNK 0.2184 3 N 14.9810 -7.0530 -0.3630 N.ar 1 UNK -0.2969 4 C1 16.4190 -7.0690 -0.5320 C.ar 1 UNK 0.0121 5 C2 16.5700 -7.6050 -1.9700 C.ar 1 UNK -0.0438 6 C3 15.1680 -7.6140 -2.6180 C.ar 1 UNK -0.0438 7 C4 14.1400 -7.2720 -1.5220 C.ar 1 UNK 0.0121 8 H 13.4132 -6.8463 0.9532 H 1 UNK 0.1287 9 H1 17.1539 -6.7927 0.1378 H 1 UNK 0.0813 10 H2 17.4499 -7.9040 -2.4188 H 1 UNK 0.0633 11 H3 14.9572 -7.8135 -3.6084 H 1 UNK 0.0633 12 H4 13.1123 -7.2137 -1.5952 H 1 UNK 0.0813 @BOND 1 1 2 2 2 2 3 am 3 3 4 ar 4 3 7 ar 5 4 5 ar 6 5 6 ar 7 6 7 ar 8 2 8 1 9 4 9 1 10 5 10 1 11 6 11 1 12 7 12 1 @MOLECULE FDBF00010 16 17 0 0 0 SMALL GASTEIGER @ATOM 1 N 1.3730 0.1410 2.4210 N.4 1 UNK -0.3606 2 C 1.9550 1.3590 2.4890 C.3 1 UNK 0.0027 3 C1 1.2330 2.2000 1.6370 C.3 1 UNK -0.0367 4 C2 0.2080 1.4500 1.0690 C.3 1 UNK -0.0004 5 C3 0.3240 0.1640 1.5800 C.3 1 UNK 0.0465 6 C4 -0.5590 -0.8500 1.2090 C.3 1 UNK -0.0378 7 C5 -1.5630 -0.5170 0.2930 C.3 1 UNK -0.0598 8 C6 -1.6770 0.7820 -0.2210 C.3 1 UNK -0.0611 9 C7 -0.7920 1.7970 0.1600 C.3 1 UNK -0.0526 10 H 1.6752 -0.6531 2.9183 H 1 UNK 0.1653 11 H1 2.7746 1.6183 3.0600 H 1 UNK 0.0807 12 H2 1.4258 3.1984 1.4609 H 1 UNK 0.0638 13 H3 -0.4755 -1.8041 1.5933 H 1 UNK 0.0638 14 H4 -2.2324 -1.2417 -0.0099 H 1 UNK 0.0618 15 H5 -2.4294 0.9944 -0.8946 H 1 UNK 0.0618 16 H6 -0.8750 2.7555 -0.2133 H 1 UNK 0.0624 @BOND 1 1 2 1 2 1 5 1 3 2 3 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 11 1 10 1 12 2 11 1 13 3 12 1 14 6 13 1 15 7 14 1 16 8 15 1 17 9 16 1 @MOLECULE FDBF00011 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 N 2.6380 10.5050 1.0110 N.ar 1 UNK -0.3508 2 C 3.3380 9.4510 0.5590 C.ar 1 UNK 0.0210 3 C1 4.5170 9.9170 -0.0190 C.ar 1 UNK 0.0452 4 N1 4.4390 11.2560 0.1150 N.ar 1 UNK -0.2443 5 C2 3.3060 11.6400 0.7360 C.ar 1 UNK 0.0933 6 H 1.7698 10.4545 1.4725 H 1 UNK 0.1662 7 H1 3.0506 8.4622 0.6283 H 1 UNK 0.0822 8 H2 5.2748 9.3647 -0.4500 H 1 UNK 0.0845 9 H3 3.0119 12.6046 0.9551 H 1 UNK 0.1026 @BOND 1 1 2 ar 2 1 5 ar 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 1 6 1 7 2 7 1 8 3 8 1 9 5 9 1 @MOLECULE FDBF00012 14 13 0 0 0 SMALL GASTEIGER @ATOM 1 C 13.6430 0.4210 1.4390 C.3 1 UNK -0.0496 2 C1 12.7580 -0.3140 2.4650 C.3 1 UNK -0.0629 3 C2 14.8320 -0.4790 1.0510 C.3 1 UNK -0.0629 4 C3 14.1910 1.7000 2.0960 C.3 1 UNK -0.0629 5 H 13.0693 0.6590 0.5678 H 1 UNK 0.0293 6 H1 13.3380 -0.5487 3.3330 H 1 UNK 0.0232 7 H2 12.3840 -1.2176 2.0309 H 1 UNK 0.0232 8 H3 11.9377 0.3142 2.7433 H 1 UNK 0.0232 9 H4 15.4019 -0.7138 1.9256 H 1 UNK 0.0232 10 H5 15.4535 0.0347 0.3476 H 1 UNK 0.0232 11 H6 14.4663 -1.3829 0.6104 H 1 UNK 0.0232 12 H7 14.7605 1.4394 2.9636 H 1 UNK 0.0232 13 H8 13.3759 2.3320 2.3809 H 1 UNK 0.0232 14 H9 14.8177 2.2179 1.4004 H 1 UNK 0.0232 @BOND 1 1 2 1 2 1 3 1 3 1 4 1 4 1 5 1 5 2 6 1 6 2 7 1 7 2 8 1 8 3 9 1 9 3 10 1 10 3 11 1 11 4 12 1 12 4 13 1 13 4 14 1 @MOLECULE FDBF00013 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.9630 14.0320 -1.6730 O.2 1 UNK -0.2687 2 C 0.5830 12.9200 -1.3470 C.2 1 UNK 0.2601 3 N 0.4400 11.8720 -2.1720 N.am 1 UNK -0.1851 4 C1 -0.0090 10.6600 -1.5180 C.2 1 UNK 0.0207 5 C2 -0.3200 11.1250 -0.0770 C.2 1 UNK -0.0409 6 C3 0.2090 12.5670 0.0600 C.2 1 UNK 0.0034 7 H -0.0995 9.7131 -1.9182 H 1 UNK 0.0803 8 H1 -0.7930 10.5737 0.6560 H 1 UNK 0.0632 9 H2 0.2863 13.1459 0.9108 H 1 UNK 0.0670 @BOND 1 1 2 2 2 2 3 1 3 2 6 1 4 3 4 2 5 4 5 1 6 5 6 2 7 4 7 1 8 5 8 1 9 6 9 1 @MOLECULE FDBF00014 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C 7.0420 -8.4880 1.3690 C.ar 1 UNK -0.0436 2 C1 8.0390 -8.2600 2.3200 C.ar 1 UNK -0.0589 3 C2 9.1430 -9.1150 2.3690 C.ar 1 UNK -0.0436 4 C3 9.2060 -10.1970 1.4880 C.ar 1 UNK 0.0276 5 N 8.2110 -10.4180 0.6030 N.ar 1 UNK -0.2633 6 C4 7.1390 -9.6020 0.5320 C.ar 1 UNK 0.0276 7 H 6.2426 -7.8407 1.2856 H 1 UNK 0.0633 8 H1 7.9612 -7.4694 2.9787 H 1 UNK 0.0618 9 H2 9.9025 -8.9491 3.0477 H 1 UNK 0.0633 10 H3 10.0191 -10.8320 1.5139 H 1 UNK 0.0829 11 H4 6.3861 -9.8021 -0.1448 H 1 UNK 0.0829 @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 1 7 1 8 2 8 1 9 3 9 1 10 4 10 1 11 6 11 1 @MOLECULE FDBF00015 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 N -0.9390 -8.1630 -1.8600 N.am 1 UNK -0.3295 2 C -1.7500 -9.2040 -1.5830 C.2 1 UNK 0.2074 3 O -1.5380 -10.3240 -2.0200 O.2 1 UNK -0.2763 4 C1 -2.9530 -8.9810 -0.7080 C.3 1 UNK 0.0119 5 H -0.1479 -8.2937 -2.4312 H 1 UNK 0.1449 6 H1 -1.1380 -7.2722 -1.4910 H 1 UNK 0.1449 7 H2 -2.9931 -7.9536 -0.4119 H 1 UNK 0.0322 8 H3 -2.8812 -9.6003 0.1616 H 1 UNK 0.0322 9 H4 -3.8404 -9.2305 -1.2513 H 1 UNK 0.0322 @BOND 1 1 2 am 2 2 3 2 3 2 4 1 4 1 5 1 5 1 6 1 6 4 7 1 7 4 8 1 8 4 9 1 @MOLECULE FDBF00016 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.4300 -3.9550 0.8310 C.ar 1 UNK -0.0617 2 C1 4.2340 -4.0840 1.9660 C.ar 1 UNK -0.0604 3 C2 5.4630 -3.4230 2.0300 C.ar 1 UNK -0.0434 4 C3 5.8740 -2.6130 0.9680 C.ar 1 UNK 0.0410 5 C4 5.0370 -2.4270 -0.1350 C.ar 1 UNK -0.0434 6 C5 3.8120 -3.0950 -0.2030 C.ar 1 UNK -0.0604 7 Cl 7.4400 -1.8350 1.0170 Cl 1 UNK -0.0835 8 H 2.5536 -4.4948 0.7557 H 1 UNK 0.0618 9 H1 3.9201 -4.6676 2.7572 H 1 UNK 0.0618 10 H2 6.0663 -3.5327 2.8601 H 1 UNK 0.0632 11 H3 5.3237 -1.7960 -0.8997 H 1 UNK 0.0632 12 H4 3.1904 -2.9540 -1.0146 H 1 UNK 0.0618 @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 1 8 1 9 2 9 1 10 3 10 1 11 5 11 1 12 6 12 1 @MOLECULE FDBF00017 12 11 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.1180 4.4960 -2.1320 C.3 1 UNK -0.0468 2 C1 -2.5900 4.3210 -1.8910 C.2 1 UNK -0.0913 3 C2 -3.1450 4.6250 -0.7130 C.2 1 UNK -0.0913 4 C3 -4.6180 4.4430 -0.4770 C.3 1 UNK -0.0468 5 H -0.8823 4.1969 -3.1319 H 1 UNK 0.0272 6 H1 -0.5690 3.8919 -1.4402 H 1 UNK 0.0272 7 H2 -0.8540 5.5239 -1.9956 H 1 UNK 0.0272 8 H3 -3.1862 3.9582 -2.6512 H 1 UNK 0.0566 9 H4 -2.5513 4.9911 0.0476 H 1 UNK 0.0566 10 H5 -5.0764 4.0579 -1.3638 H 1 UNK 0.0272 11 H6 -5.0586 5.3859 -0.2284 H 1 UNK 0.0272 12 H7 -4.7678 3.7557 0.3293 H 1 UNK 0.0272 @BOND 1 1 2 1 2 2 3 2 3 3 4 1 4 1 5 1 5 1 6 1 6 1 7 1 7 2 8 1 8 3 9 1 9 4 10 1 10 4 11 1 11 4 12 1 @MOLECULE FDBF00018 12 11 0 0 0 SMALL GASTEIGER @ATOM 1 C -4.9000 1.9440 -0.0590 C.3 1 UNK 0.0440 2 O -5.9890 1.8540 -0.9830 O.3 1 UNK -0.3950 3 C1 -6.1610 3.6250 1.3420 C.3 1 UNK -0.0632 4 C2 -4.8500 3.3470 0.5830 C.3 1 UNK -0.0326 5 H -3.9821 1.7612 -0.5777 H 1 UNK 0.0557 6 H1 -5.0394 1.2154 0.7121 H 1 UNK 0.0557 7 H2 -5.8713 2.5114 -1.6865 H 1 UNK 0.2094 8 H3 -6.1179 4.5987 1.7835 H 1 UNK 0.0230 9 H4 -6.2914 2.8908 2.1094 H 1 UNK 0.0230 10 H5 -6.9845 3.5786 0.6604 H 1 UNK 0.0230 11 H6 -4.7209 4.0829 -0.1829 H 1 UNK 0.0285 12 H7 -4.0303 3.3906 1.2694 H 1 UNK 0.0285 @BOND 1 2 1 1 2 1 4 1 3 4 3 1 4 1 5 1 5 1 6 1 6 2 7 1 7 3 8 1 8 3 9 1 9 3 10 1 10 4 11 1 11 4 12 1 @MOLECULE FDBF00019 18 17 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.1180 4.4960 -2.1320 C.3 1 UNK -0.0468 2 C1 -2.5900 4.3210 -1.8910 C.2 1 UNK -0.0910 3 C2 -3.1450 4.6250 -0.7130 C.2 1 UNK -0.0882 4 C3 -6.1610 3.6250 1.3420 C.3 1 UNK -0.0650 5 C4 -4.8500 3.3470 0.5830 C.3 1 UNK -0.0525 6 C5 -4.6180 4.4430 -0.4770 C.3 1 UNK -0.0350 7 H -0.8823 4.1969 -3.1319 H 1 UNK 0.0272 8 H1 -0.5690 3.8919 -1.4402 H 1 UNK 0.0272 9 H2 -0.8540 5.5239 -1.9956 H 1 UNK 0.0272 10 H3 -3.1862 3.9582 -2.6512 H 1 UNK 0.0566 11 H4 -2.5513 4.9911 0.0476 H 1 UNK 0.0569 12 H5 -6.3170 2.8620 2.0758 H 1 UNK 0.0230 13 H6 -6.9787 3.6287 0.6519 H 1 UNK 0.0230 14 H7 -6.0981 4.5774 1.8256 H 1 UNK 0.0230 15 H8 -4.0333 3.3427 1.2743 H 1 UNK 0.0266 16 H9 -4.9170 2.3953 0.0986 H 1 UNK 0.0266 17 H10 -5.0910 4.1561 -1.3929 H 1 UNK 0.0307 18 H11 -5.0345 5.3644 -0.1270 H 1 UNK 0.0307 @BOND 1 1 2 1 2 2 3 2 3 3 6 1 4 6 5 1 5 5 4 1 6 1 7 1 7 1 8 1 8 1 9 1 9 2 10 1 10 3 11 1 11 4 12 1 12 4 13 1 13 4 14 1 14 5 15 1 15 5 16 1 16 6 17 1 17 6 18 1 @MOLECULE FDBF00020 15 14 0 0 0 SMALL GASTEIGER @ATOM 1 C -4.9000 1.9440 -0.0590 C.3 1 UNK 0.0465 2 O -5.9890 1.8540 -0.9830 O.3 1 UNK -0.3948 3 C1 -6.1610 3.6250 1.3420 C.3 1 UNK -0.0606 4 C2 -4.8500 3.3470 0.5830 C.3 1 UNK -0.0235 5 C3 -4.6180 4.4430 -0.4770 C.3 1 UNK -0.0606 6 H -3.9821 1.7612 -0.5777 H 1 UNK 0.0560 7 H1 -5.0394 1.2154 0.7121 H 1 UNK 0.0560 8 H2 -5.8713 2.5114 -1.6865 H 1 UNK 0.2094 9 H3 -6.1179 4.5987 1.7835 H 1 UNK 0.0233 10 H4 -6.2914 2.8908 2.1094 H 1 UNK 0.0233 11 H5 -6.9845 3.5786 0.6604 H 1 UNK 0.0233 12 H6 -4.0278 3.3669 1.2675 H 1 UNK 0.0317 13 H7 -5.4296 4.4423 -1.1743 H 1 UNK 0.0233 14 H8 -3.7022 4.2497 -0.9954 H 1 UNK 0.0233 15 H9 -4.5613 5.3975 0.0033 H 1 UNK 0.0233 @BOND 1 2 1 1 2 5 4 1 3 1 4 1 4 4 3 1 5 1 6 1 6 1 7 1 7 2 8 1 8 3 9 1 9 3 10 1 10 3 11 1 11 4 12 1 12 5 13 1 13 5 14 1 14 5 15 1 @MOLECULE FDBF00021 22 21 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.1180 4.4960 -2.1320 C.3 1 UNK -0.0468 2 C1 -2.5900 4.3210 -1.8910 C.2 1 UNK -0.0910 3 C2 -3.1450 4.6250 -0.7130 C.2 1 UNK -0.0879 4 C3 -4.9000 1.9440 -0.0590 C.3 1 UNK 0.0470 5 O -5.9890 1.8540 -0.9830 O.3 1 UNK -0.3947 6 C4 -6.1610 3.6250 1.3420 C.3 1 UNK -0.0601 7 C5 -4.8500 3.3470 0.5830 C.3 1 UNK -0.0172 8 C6 -4.6180 4.4430 -0.4770 C.3 1 UNK -0.0301 9 H -0.8823 4.1969 -3.1319 H 1 UNK 0.0272 10 H1 -0.5690 3.8919 -1.4402 H 1 UNK 0.0272 11 H2 -0.8540 5.5239 -1.9956 H 1 UNK 0.0272 12 H3 -3.1862 3.9582 -2.6512 H 1 UNK 0.0566 13 H4 -2.5513 4.9911 0.0476 H 1 UNK 0.0569 14 H5 -3.9821 1.7612 -0.5777 H 1 UNK 0.0560 15 H6 -5.0394 1.2154 0.7121 H 1 UNK 0.0560 16 H7 -5.8713 2.5114 -1.6865 H 1 UNK 0.2094 17 H8 -6.1179 4.5987 1.7835 H 1 UNK 0.0233 18 H9 -6.2914 2.8908 2.1094 H 1 UNK 0.0233 19 H10 -6.9845 3.5786 0.6604 H 1 UNK 0.0233 20 H11 -4.0278 3.3669 1.2675 H 1 UNK 0.0323 21 H12 -5.0910 4.1561 -1.3929 H 1 UNK 0.0311 22 H13 -5.0345 5.3644 -0.1270 H 1 UNK 0.0311 @BOND 1 1 2 1 2 2 3 2 3 5 4 1 4 3 8 1 5 8 7 1 6 4 7 1 7 7 6 1 8 1 9 1 9 1 10 1 10 1 11 1 11 2 12 1 12 3 13 1 13 4 14 1 14 4 15 1 15 5 16 1 16 6 17 1 17 6 18 1 18 6 19 1 19 7 20 1 20 8 21 1 21 8 22 1 @MOLECULE FDBF00022 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.1180 4.4960 -2.1320 C.3 1 UNK -0.0471 2 C1 -2.5900 4.3210 -1.8910 C.2 1 UNK -0.0942 3 C2 -3.1450 4.6250 -0.7130 C.2 1 UNK -0.1029 4 H -0.8823 4.1969 -3.1319 H 1 UNK 0.0272 5 H1 -0.5690 3.8919 -1.4402 H 1 UNK 0.0272 6 H2 -0.8540 5.5239 -1.9956 H 1 UNK 0.0272 7 H3 -3.1862 3.9582 -2.6512 H 1 UNK 0.0564 8 H4 -2.5592 4.9886 0.0549 H 1 UNK 0.0532 9 H5 -4.1591 4.4960 -0.5718 H 1 UNK 0.0532 @BOND 1 1 2 1 2 2 3 2 3 1 4 1 4 1 5 1 5 1 6 1 6 2 7 1 7 3 8 1 8 3 9 1 @MOLECULE FDBF00023 15 15 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.3600 -2.8710 -1.5650 C.ar 1 UNK -0.0504 2 C1 -1.0070 -4.0500 -1.9440 C.ar 1 UNK -0.0588 3 C2 -2.4030 -4.1120 -1.9420 C.ar 1 UNK -0.0615 4 C3 -3.1510 -3.0040 -1.5370 C.ar 1 UNK -0.0617 5 C4 -2.5040 -1.8290 -1.1460 C.ar 1 UNK -0.0615 6 C5 -1.1090 -1.7600 -1.1660 C.ar 1 UNK -0.0588 7 C6 1.1630 -2.8010 -1.5940 C.3 1 UNK -0.0397 8 H -0.4541 -4.8747 -2.2253 H 1 UNK 0.0620 9 H1 -2.8814 -4.9765 -2.2398 H 1 UNK 0.0618 10 H2 -4.1818 -3.0533 -1.5266 H 1 UNK 0.0618 11 H3 -3.0567 -1.0121 -0.8424 H 1 UNK 0.0618 12 H4 -0.6313 -0.8890 -0.8863 H 1 UNK 0.0620 13 H5 1.5570 -3.7399 -1.9229 H 1 UNK 0.0278 14 H6 1.5289 -2.5850 -0.6120 H 1 UNK 0.0278 15 H7 1.4718 -2.0290 -2.2674 H 1 UNK 0.0278 @BOND 1 2 3 ar 2 2 1 ar 3 3 4 ar 4 7 1 1 5 1 6 ar 6 4 5 ar 7 6 5 ar 8 2 8 1 9 3 9 1 10 4 10 1 11 5 11 1 12 6 12 1 13 7 13 1 14 7 14 1 15 7 15 1 @MOLECULE FDBF00024 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 N 15.6910 -10.2730 -1.0320 N.am 1 UNK -0.3209 2 C 14.9030 -10.9540 -0.1750 C.2 1 UNK 0.1997 3 O 15.0430 -12.1390 0.0820 O.2 1 UNK -0.2795 4 C1 16.7850 -10.9650 -1.6890 C.3 1 UNK -0.0002 5 H 15.5263 -9.3188 -1.2097 H 1 UNK 0.1481 6 H1 14.1367 -10.4432 0.2908 H 1 UNK 0.1251 7 H2 16.8030 -11.9865 -1.3711 H 1 UNK 0.0426 8 H3 17.7108 -10.4947 -1.4308 H 1 UNK 0.0426 9 H4 16.6476 -10.9238 -2.7493 H 1 UNK 0.0426 @BOND 1 4 1 1 2 1 2 am 3 2 3 2 4 1 5 1 5 2 6 1 6 4 7 1 7 4 8 1 8 4 9 1 @MOLECULE FDBF00025 14 13 0 0 0 SMALL GASTEIGER @ATOM 1 C 14.8800 -7.8930 0.5510 C.3 1 UNK -0.0605 2 C1 15.3000 -6.7420 1.4830 C.3 1 UNK -0.0155 3 C2 15.7360 -5.5340 0.6360 C.3 1 UNK -0.0356 4 N 16.1210 -4.4280 1.5240 N.4 1 UNK 0.2185 5 H 14.5763 -8.7345 1.1380 H 1 UNK 0.0232 6 H1 15.7072 -8.1702 -0.0685 H 1 UNK 0.0232 7 H2 14.0646 -7.5743 -0.0642 H 1 UNK 0.0232 8 H3 16.1156 -7.0600 2.0983 H 1 UNK 0.0314 9 H4 14.4740 -6.4645 2.1040 H 1 UNK 0.0314 10 H5 14.9242 -5.2243 0.0116 H 1 UNK 0.0813 11 H6 16.5704 -5.8086 0.0251 H 1 UNK 0.0813 12 H7 15.3253 -4.1666 2.1061 H 1 UNK 0.1994 13 H8 16.4099 -3.6265 0.9632 H 1 UNK 0.1994 14 H9 16.8951 -4.7233 2.1190 H 1 UNK 0.1994 @BOND 1 1 2 1 2 3 2 1 3 3 4 1 4 1 5 1 5 1 6 1 6 1 7 1 7 2 8 1 8 2 9 1 9 3 10 1 10 3 11 1 11 4 12 1 12 4 13 1 13 4 14 1 @MOLECULE FDBF00026 12 11 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.5370 -6.3040 1.4230 C.3 1 UNK -0.0570 2 C1 -0.5170 -5.5060 2.2130 C.3 1 UNK 0.0209 3 C2 -1.5240 -4.9170 1.2680 C.2 1 UNK 0.2102 4 N -2.2470 -5.7790 0.5310 N.am 1 UNK -0.3293 5 O -1.6590 -3.7070 1.1970 O.2 1 UNK -0.2760 6 H 1.2513 -6.7209 2.1019 H 1 UNK 0.0234 7 H1 1.0358 -5.6531 0.7357 H 1 UNK 0.0234 8 H2 0.0562 -7.0924 0.8826 H 1 UNK 0.0234 9 H3 -1.0142 -6.1580 2.9004 H 1 UNK 0.0355 10 H4 -0.0329 -4.7169 2.7496 H 1 UNK 0.0355 11 H5 -2.9199 -5.4406 -0.1030 H 1 UNK 0.1449 12 H6 -2.1033 -6.7484 0.6255 H 1 UNK 0.1449 @BOND 1 4 3 am 2 5 3 2 3 3 2 1 4 1 2 1 5 1 6 1 6 1 7 1 7 1 8 1 8 2 9 1 9 2 10 1 10 4 11 1 11 4 12 1 @MOLECULE FDBF00027 12 11 0 0 0 SMALL GASTEIGER @ATOM 1 N 15.6910 -10.2730 -1.0320 N.am 1 UNK -0.3186 2 C 14.9030 -10.9540 -0.1750 C.2 1 UNK 0.2097 3 O 15.0430 -12.1390 0.0820 O.2 1 UNK -0.2761 4 C1 13.7970 -10.1830 0.4860 C.3 1 UNK 0.0121 5 C2 16.7850 -10.9650 -1.6890 C.3 1 UNK 0.0000 6 H 15.5263 -9.3188 -1.2097 H 1 UNK 0.1483 7 H1 13.8195 -9.1675 0.1495 H 1 UNK 0.0322 8 H2 13.9284 -10.2099 1.5476 H 1 UNK 0.0322 9 H3 12.8549 -10.6221 0.2320 H 1 UNK 0.0322 10 H4 16.8030 -11.9865 -1.3711 H 1 UNK 0.0426 11 H5 17.7108 -10.4947 -1.4308 H 1 UNK 0.0426 12 H6 16.6476 -10.9238 -2.7493 H 1 UNK 0.0426 @BOND 1 5 1 1 2 1 2 am 3 2 3 2 4 2 4 1 5 1 6 1 6 4 7 1 7 4 8 1 8 4 9 1 9 5 10 1 10 5 11 1 11 5 12 1 @MOLECULE FDBF00028 12 11 0 0 0 SMALL GASTEIGER @ATOM 1 C 13.7970 -10.1830 0.4860 C.3 1 UNK 0.0085 2 N 12.9220 -9.6110 -0.5220 N.am 1 UNK -0.3181 3 C1 11.7800 -9.0100 -0.1360 C.2 1 UNK 0.1999 4 O 11.4090 -8.9500 1.0260 O.2 1 UNK -0.2795 5 C2 14.3860 -9.0840 1.3950 C.3 1 UNK -0.0495 6 H 14.5972 -10.7020 0.0010 H 1 UNK 0.0459 7 H1 13.2260 -10.8560 1.0909 H 1 UNK 0.0459 8 H2 13.1606 -9.6619 -1.4758 H 1 UNK 0.1484 9 H3 11.1868 -8.5770 -0.8610 H 1 UNK 0.1251 10 H4 14.9607 -8.4021 0.8037 H 1 UNK 0.0245 11 H5 15.0155 -9.5326 2.1349 H 1 UNK 0.0245 12 H6 13.5903 -8.5552 1.8768 H 1 UNK 0.0245 @BOND 1 2 3 am 2 2 1 1 3 3 4 2 4 1 5 1 5 1 6 1 6 1 7 1 7 2 8 1 8 3 9 1 9 5 10 1 10 5 11 1 11 5 12 1 @MOLECULE FDBF00029 23 23 0 0 0 SMALL GASTEIGER @ATOM 1 C 13.7970 -10.1830 0.4860 C.3 1 UNK 0.0001 2 C1 10.9540 -8.3900 -1.2290 C.3 1 UNK 0.1019 3 C2 11.7870 -7.2790 -1.8980 C.3 1 UNK -0.0244 4 C3 11.3070 -5.9280 -1.3220 C.3 1 UNK -0.0350 5 C4 9.9700 -6.1830 -0.6000 C.3 1 UNK 0.0153 6 N 9.8610 -7.6260 -0.6630 N.am 1 UNK -0.2925 7 C5 8.7600 -8.2550 -0.1980 C.2 1 UNK 0.2031 8 O 8.6160 -9.4660 -0.2520 O.2 1 UNK -0.2793 9 N1 12.9220 -9.6110 -0.5220 N.am 1 UNK -0.3168 10 C6 11.7800 -9.0100 -0.1360 C.2 1 UNK 0.2333 11 O1 11.4090 -8.9500 1.0260 O.2 1 UNK -0.2738 12 H 14.6520 -10.6171 0.0113 H 1 UNK 0.0426 13 H1 13.2690 -10.9384 1.0296 H 1 UNK 0.0426 14 H2 14.1147 -9.4150 1.1599 H 1 UNK 0.0426 15 H3 10.6367 -9.1811 -1.8759 H 1 UNK 0.0596 16 H4 12.8253 -7.4202 -1.6815 H 1 UNK 0.0288 17 H5 11.6614 -7.3017 -2.9604 H 1 UNK 0.0288 18 H6 11.1661 -5.2223 -2.1139 H 1 UNK 0.0281 19 H7 12.0317 -5.5278 -0.6441 H 1 UNK 0.0281 20 H8 9.1570 -5.7096 -1.1097 H 1 UNK 0.0465 21 H9 9.9371 -5.7920 0.3955 H 1 UNK 0.0465 22 H10 8.0074 -7.6869 0.2214 H 1 UNK 0.1253 23 H11 13.1606 -9.6619 -1.4758 H 1 UNK 0.1484 @BOND 1 3 4 1 2 3 2 1 3 4 5 1 4 2 6 1 5 2 10 1 6 6 5 1 7 6 7 am 8 9 10 am 9 9 1 1 10 8 7 2 11 10 11 2 12 1 12 1 13 1 13 1 14 1 14 1 15 2 15 1 16 3 16 1 17 3 17 1 18 4 18 1 19 4 19 1 20 5 20 1 21 5 21 1 22 7 22 1 23 9 23 1 @MOLECULE FDBF00030 17 16 0 0 0 SMALL GASTEIGER @ATOM 1 C 14.8800 -7.8930 0.5510 C.3 1 UNK -0.0511 2 C1 15.3000 -6.7420 1.4830 C.3 1 UNK -0.0129 3 C2 15.7360 -5.5340 0.6360 C.3 1 UNK -0.0354 4 N 16.1210 -4.4280 1.5240 N.4 1 UNK 0.2185 5 C3 14.3860 -9.0840 1.3950 C.3 1 UNK -0.0651 6 H 14.0924 -7.5612 -0.0928 H 1 UNK 0.0264 7 H1 15.7188 -8.1979 -0.0391 H 1 UNK 0.0264 8 H2 16.1156 -7.0600 2.0983 H 1 UNK 0.0317 9 H3 14.4740 -6.4645 2.1040 H 1 UNK 0.0317 10 H4 14.9242 -5.2243 0.0116 H 1 UNK 0.0813 11 H5 16.5704 -5.8086 0.0251 H 1 UNK 0.0813 12 H6 15.3253 -4.1666 2.1061 H 1 UNK 0.1994 13 H7 16.4099 -3.6265 0.9632 H 1 UNK 0.1994 14 H8 16.8951 -4.7233 2.1190 H 1 UNK 0.1994 15 H9 13.5471 -8.7793 1.9852 H 1 UNK 0.0230 16 H10 15.1735 -9.4158 2.0389 H 1 UNK 0.0230 17 H11 14.0944 -9.8838 0.7469 H 1 UNK 0.0230 @BOND 1 1 5 1 2 1 2 1 3 3 2 1 4 3 4 1 5 1 6 1 6 1 7 1 7 2 8 1 8 2 9 1 9 3 10 1 10 3 11 1 11 4 12 1 12 4 13 1 13 4 14 1 14 5 15 1 15 5 16 1 16 5 17 1 @MOLECULE FDBF00031 15 14 0 0 0 SMALL GASTEIGER @ATOM 1 N 15.6910 -10.2730 -1.0320 N.am 1 UNK -0.3184 2 C 14.9030 -10.9540 -0.1750 C.2 1 UNK 0.2125 3 O 15.0430 -12.1390 0.0820 O.2 1 UNK -0.2758 4 C1 13.7970 -10.1830 0.4860 C.3 1 UNK 0.0211 5 C2 16.7850 -10.9650 -1.6890 C.3 1 UNK 0.0001 6 C3 14.3860 -9.0840 1.3950 C.3 1 UNK -0.0570 7 H 15.5263 -9.3188 -1.2097 H 1 UNK 0.1484 8 H1 13.2042 -10.8502 1.0762 H 1 UNK 0.0356 9 H2 13.1900 -9.7260 -0.2674 H 1 UNK 0.0356 10 H3 16.8030 -11.9865 -1.3711 H 1 UNK 0.0426 11 H4 17.7108 -10.4947 -1.4308 H 1 UNK 0.0426 12 H5 16.6476 -10.9238 -2.7493 H 1 UNK 0.0426 13 H6 14.9944 -9.5347 2.1511 H 1 UNK 0.0234 14 H7 13.5898 -8.5381 1.8564 H 1 UNK 0.0234 15 H8 14.9823 -8.4172 0.8079 H 1 UNK 0.0234 @BOND 1 5 1 1 2 1 2 am 3 2 3 2 4 2 4 1 5 4 6 1 6 1 7 1 7 4 8 1 8 4 9 1 9 5 10 1 10 5 11 1 11 5 12 1 12 6 13 1 13 6 14 1 14 6 15 1 @MOLECULE FDBF00032 16 15 0 0 0 SMALL GASTEIGER @ATOM 1 N 15.6910 -10.2730 -1.0320 N.am 1 UNK -0.3171 2 C 14.9030 -10.9540 -0.1750 C.2 1 UNK 0.2300 3 O 15.0430 -12.1390 0.0820 O.2 1 UNK -0.2741 4 C1 13.7970 -10.1830 0.4860 C.3 1 UNK 0.0878 5 C2 16.7850 -10.9650 -1.6890 C.3 1 UNK 0.0001 6 N1 12.9220 -9.6110 -0.5220 N.am 1 UNK -0.3093 7 C3 11.7800 -9.0100 -0.1360 C.2 1 UNK 0.2003 8 O1 11.4090 -8.9500 1.0260 O.2 1 UNK -0.2795 9 H 15.5263 -9.3188 -1.2097 H 1 UNK 0.1484 10 H1 13.2326 -10.8402 1.1141 H 1 UNK 0.0558 11 H2 14.2195 -9.3950 1.0738 H 1 UNK 0.0558 12 H3 16.8030 -11.9865 -1.3711 H 1 UNK 0.0426 13 H4 17.7108 -10.4947 -1.4308 H 1 UNK 0.0426 14 H5 16.6476 -10.9238 -2.7493 H 1 UNK 0.0426 15 H6 13.1606 -9.6619 -1.4758 H 1 UNK 0.1489 16 H7 11.1868 -8.5770 -0.8610 H 1 UNK 0.1251 @BOND 1 5 1 1 2 1 2 am 3 6 7 am 4 6 4 1 5 2 3 2 6 2 4 1 7 7 8 2 8 1 9 1 9 4 10 1 10 4 11 1 11 5 12 1 12 5 13 1 13 5 14 1 14 6 15 1 15 7 16 1 @MOLECULE FDBF00033 15 14 0 0 0 SMALL GASTEIGER @ATOM 1 N 15.6910 -10.2730 -1.0320 N.am 1 UNK -0.3293 2 C 14.9030 -10.9540 -0.1750 C.2 1 UNK 0.2105 3 O 15.0430 -12.1390 0.0820 O.2 1 UNK -0.2760 4 C1 13.7970 -10.1830 0.4860 C.3 1 UNK 0.0235 5 C2 14.8800 -7.8930 0.5510 C.3 1 UNK -0.0648 6 C3 14.3860 -9.0840 1.3950 C.3 1 UNK -0.0477 7 H 16.4306 -10.7323 -1.4917 H 1 UNK 0.1449 8 H1 15.5266 -9.3166 -1.1979 H 1 UNK 0.1449 9 H2 13.2042 -10.8502 1.0762 H 1 UNK 0.0358 10 H3 13.1900 -9.7260 -0.2674 H 1 UNK 0.0358 11 H4 15.2845 -7.1418 1.1967 H 1 UNK 0.0230 12 H5 14.0608 -7.4840 -0.0026 H 1 UNK 0.0230 13 H6 15.6377 -8.2263 -0.1270 H 1 UNK 0.0230 14 H7 15.2076 -9.4880 1.9488 H 1 UNK 0.0267 15 H8 13.6234 -8.7420 2.0632 H 1 UNK 0.0267 @BOND 1 1 2 am 2 2 3 2 3 2 4 1 4 4 6 1 5 5 6 1 6 1 7 1 7 1 8 1 8 4 9 1 9 4 10 1 10 5 11 1 11 5 12 1 12 5 13 1 13 6 14 1 14 6 15 1 @MOLECULE FDBF00034 15 14 0 0 0 SMALL GASTEIGER @ATOM 1 C 13.7970 -10.1830 0.4860 C.3 1 UNK 0.0111 2 C1 14.8800 -7.8930 0.5510 C.3 1 UNK -0.0639 3 N 12.9220 -9.6110 -0.5220 N.am 1 UNK -0.3179 4 C2 11.7800 -9.0100 -0.1360 C.2 1 UNK 0.1999 5 O 11.4090 -8.9500 1.0260 O.2 1 UNK -0.2795 6 C3 14.3860 -9.0840 1.3950 C.3 1 UNK -0.0402 7 H 14.5972 -10.7020 0.0010 H 1 UNK 0.0462 8 H1 13.2260 -10.8560 1.0909 H 1 UNK 0.0462 9 H2 15.2845 -7.1418 1.1967 H 1 UNK 0.0230 10 H3 14.0608 -7.4840 -0.0026 H 1 UNK 0.0230 11 H4 15.6377 -8.2263 -0.1270 H 1 UNK 0.0230 12 H5 13.1606 -9.6619 -1.4758 H 1 UNK 0.1484 13 H6 11.1868 -8.5770 -0.8610 H 1 UNK 0.1251 14 H7 15.2076 -9.4880 1.9488 H 1 UNK 0.0278 15 H8 13.6234 -8.7420 2.0632 H 1 UNK 0.0278 @BOND 1 3 4 am 2 3 1 1 3 4 5 2 4 1 6 1 5 2 6 1 6 1 7 1 7 1 8 1 8 2 9 1 9 2 10 1 10 2 11 1 11 3 12 1 12 4 13 1 13 6 14 1 14 6 15 1 @MOLECULE FDBF00035 26 26 0 0 0 SMALL GASTEIGER @ATOM 1 C 13.7970 -10.1830 0.4860 C.3 1 UNK 0.0088 2 C1 10.9540 -8.3900 -1.2290 C.3 1 UNK 0.1019 3 C2 11.7870 -7.2790 -1.8980 C.3 1 UNK -0.0244 4 C3 11.3070 -5.9280 -1.3220 C.3 1 UNK -0.0350 5 C4 9.9700 -6.1830 -0.6000 C.3 1 UNK 0.0153 6 N 9.8610 -7.6260 -0.6630 N.am 1 UNK -0.2925 7 C5 8.7600 -8.2550 -0.1980 C.2 1 UNK 0.2031 8 O 8.6160 -9.4660 -0.2520 O.2 1 UNK -0.2793 9 N1 12.9220 -9.6110 -0.5220 N.am 1 UNK -0.3140 10 C6 11.7800 -9.0100 -0.1360 C.2 1 UNK 0.2336 11 O1 11.4090 -8.9500 1.0260 O.2 1 UNK -0.2738 12 C7 14.3860 -9.0840 1.3950 C.3 1 UNK -0.0495 13 H 14.5972 -10.7020 0.0010 H 1 UNK 0.0459 14 H1 13.2260 -10.8560 1.0909 H 1 UNK 0.0459 15 H2 10.6367 -9.1811 -1.8759 H 1 UNK 0.0596 16 H3 12.8253 -7.4202 -1.6815 H 1 UNK 0.0288 17 H4 11.6614 -7.3017 -2.9604 H 1 UNK 0.0288 18 H5 11.1661 -5.2223 -2.1139 H 1 UNK 0.0281 19 H6 12.0317 -5.5278 -0.6441 H 1 UNK 0.0281 20 H7 9.1570 -5.7096 -1.1097 H 1 UNK 0.0465 21 H8 9.9371 -5.7920 0.3955 H 1 UNK 0.0465 22 H9 8.0074 -7.6869 0.2214 H 1 UNK 0.1253 23 H10 13.1606 -9.6619 -1.4758 H 1 UNK 0.1487 24 H11 14.9607 -8.4021 0.8037 H 1 UNK 0.0245 25 H12 15.0155 -9.5326 2.1349 H 1 UNK 0.0245 26 H13 13.5903 -8.5552 1.8768 H 1 UNK 0.0245 @BOND 1 3 4 1 2 3 2 1 3 4 5 1 4 2 6 1 5 2 10 1 6 6 5 1 7 6 7 am 8 9 10 am 9 9 1 1 10 8 7 2 11 10 11 2 12 1 12 1 13 1 13 1 14 1 14 1 15 2 15 1 16 3 16 1 17 3 17 1 18 4 18 1 19 4 19 1 20 5 20 1 21 5 21 1 22 7 22 1 23 9 23 1 24 12 24 1 25 12 25 1 26 12 26 1 @MOLECULE FDBF00036 20 19 0 0 0 SMALL GASTEIGER @ATOM 1 C 13.7970 -10.1830 0.4860 C.3 1 UNK -0.0653 2 C1 14.8800 -7.8930 0.5510 C.3 1 UNK -0.0485 3 C2 15.3000 -6.7420 1.4830 C.3 1 UNK -0.0127 4 C3 15.7360 -5.5340 0.6360 C.3 1 UNK -0.0354 5 N 16.1210 -4.4280 1.5240 N.4 1 UNK 0.2185 6 C4 14.3860 -9.0840 1.3950 C.3 1 UNK -0.0557 7 H 13.4596 -11.0008 1.0879 H 1 UNK 0.0230 8 H1 14.5500 -10.5263 -0.1923 H 1 UNK 0.0230 9 H2 12.9730 -9.7840 -0.0679 H 1 UNK 0.0230 10 H3 14.0924 -7.5612 -0.0928 H 1 UNK 0.0267 11 H4 15.7188 -8.1979 -0.0391 H 1 UNK 0.0267 12 H5 16.1156 -7.0600 2.0983 H 1 UNK 0.0317 13 H6 14.4740 -6.4645 2.1040 H 1 UNK 0.0317 14 H7 14.9242 -5.2243 0.0116 H 1 UNK 0.0813 15 H8 16.5704 -5.8086 0.0251 H 1 UNK 0.0813 16 H9 15.3253 -4.1666 2.1061 H 1 UNK 0.1994 17 H10 16.4099 -3.6265 0.9632 H 1 UNK 0.1994 18 H11 16.8951 -4.7233 2.1190 H 1 UNK 0.1994 19 H12 15.2076 -9.4880 1.9488 H 1 UNK 0.0263 20 H13 13.6234 -8.7420 2.0632 H 1 UNK 0.0263 @BOND 1 1 6 1 2 2 6 1 3 2 3 1 4 4 3 1 5 4 5 1 6 1 7 1 7 1 8 1 8 1 9 1 9 2 10 1 10 2 11 1 11 3 12 1 12 3 13 1 13 4 14 1 14 4 15 1 15 5 16 1 16 5 17 1 17 5 18 1 18 6 19 1 19 6 20 1 @MOLECULE FDBF00037 19 18 0 0 0 SMALL GASTEIGER @ATOM 1 N 15.6910 -10.2730 -1.0320 N.am 1 UNK -0.3169 2 C 14.9030 -10.9540 -0.1750 C.2 1 UNK 0.2328 3 O 15.0430 -12.1390 0.0820 O.2 1 UNK -0.2738 4 C1 13.7970 -10.1830 0.4860 C.3 1 UNK 0.0963 5 C2 16.7850 -10.9650 -1.6890 C.3 1 UNK 0.0001 6 N1 12.9220 -9.6110 -0.5220 N.am 1 UNK -0.3068 7 C3 11.7800 -9.0100 -0.1360 C.2 1 UNK 0.2005 8 O1 11.4090 -8.9500 1.0260 O.2 1 UNK -0.2795 9 C4 14.3860 -9.0840 1.3950 C.3 1 UNK -0.0381 10 H 15.5263 -9.3188 -1.2097 H 1 UNK 0.1484 11 H1 13.2199 -10.8461 1.0961 H 1 UNK 0.0592 12 H2 16.8030 -11.9865 -1.3711 H 1 UNK 0.0426 13 H3 17.7108 -10.4947 -1.4308 H 1 UNK 0.0426 14 H4 16.6476 -10.9238 -2.7493 H 1 UNK 0.0426 15 H5 13.1606 -9.6619 -1.4758 H 1 UNK 0.1492 16 H6 11.1868 -8.5770 -0.8610 H 1 UNK 0.1251 17 H7 14.9685 -8.4075 0.8051 H 1 UNK 0.0252 18 H8 15.0079 -9.5334 2.1408 H 1 UNK 0.0252 19 H9 13.5900 -8.5490 1.8694 H 1 UNK 0.0252 @BOND 1 5 1 1 2 1 2 am 3 6 7 am 4 6 4 1 5 2 3 2 6 2 4 1 7 7 8 2 8 4 9 1 9 1 10 1 10 4 11 1 11 5 12 1 12 5 13 1 13 5 14 1 14 6 15 1 15 7 16 1 16 9 17 1 17 9 18 1 18 9 19 1 @MOLECULE FDBF00038 18 17 0 0 0 SMALL GASTEIGER @ATOM 1 N 15.6910 -10.2730 -1.0320 N.am 1 UNK -0.3184 2 C 14.9030 -10.9540 -0.1750 C.2 1 UNK 0.2128 3 O 15.0430 -12.1390 0.0820 O.2 1 UNK -0.2758 4 C1 13.7970 -10.1830 0.4860 C.3 1 UNK 0.0237 5 C2 16.7850 -10.9650 -1.6890 C.3 1 UNK 0.0001 6 C3 14.8800 -7.8930 0.5510 C.3 1 UNK -0.0648 7 C4 14.3860 -9.0840 1.3950 C.3 1 UNK -0.0476 8 H 15.5263 -9.3188 -1.2097 H 1 UNK 0.1484 9 H1 13.2042 -10.8502 1.0762 H 1 UNK 0.0358 10 H2 13.1900 -9.7260 -0.2674 H 1 UNK 0.0358 11 H3 16.8030 -11.9865 -1.3711 H 1 UNK 0.0426 12 H4 17.7108 -10.4947 -1.4308 H 1 UNK 0.0426 13 H5 16.6476 -10.9238 -2.7493 H 1 UNK 0.0426 14 H6 15.2845 -7.1418 1.1967 H 1 UNK 0.0230 15 H7 14.0608 -7.4840 -0.0026 H 1 UNK 0.0230 16 H8 15.6377 -8.2263 -0.1270 H 1 UNK 0.0230 17 H9 15.2076 -9.4880 1.9488 H 1 UNK 0.0267 18 H10 13.6234 -8.7420 2.0632 H 1 UNK 0.0267 @BOND 1 5 1 1 2 1 2 am 3 2 3 2 4 2 4 1 5 4 7 1 6 6 7 1 7 1 8 1 8 4 9 1 9 4 10 1 10 5 11 1 11 5 12 1 12 5 13 1 13 6 14 1 14 6 15 1 15 6 16 1 16 7 17 1 17 7 18 1 @MOLECULE FDBF00039 22 21 0 0 0 SMALL GASTEIGER @ATOM 1 N 15.6910 -10.2730 -1.0320 N.am 1 UNK -0.3169 2 C 14.9030 -10.9540 -0.1750 C.2 1 UNK 0.2331 3 O 15.0430 -12.1390 0.0820 O.2 1 UNK -0.2738 4 C1 13.7970 -10.1830 0.4860 C.3 1 UNK 0.0988 5 C2 16.7850 -10.9650 -1.6890 C.3 1 UNK 0.0001 6 C3 14.8800 -7.8930 0.5510 C.3 1 UNK -0.0631 7 N1 12.9220 -9.6110 -0.5220 N.am 1 UNK -0.3066 8 C4 11.7800 -9.0100 -0.1360 C.2 1 UNK 0.2005 9 O1 11.4090 -8.9500 1.0260 O.2 1 UNK -0.2795 10 C5 14.3860 -9.0840 1.3950 C.3 1 UNK -0.0288 11 H 15.5263 -9.3188 -1.2097 H 1 UNK 0.1484 12 H1 13.2199 -10.8461 1.0961 H 1 UNK 0.0594 13 H2 16.8030 -11.9865 -1.3711 H 1 UNK 0.0426 14 H3 17.7108 -10.4947 -1.4308 H 1 UNK 0.0426 15 H4 16.6476 -10.9238 -2.7493 H 1 UNK 0.0426 16 H5 15.2845 -7.1418 1.1967 H 1 UNK 0.0230 17 H6 14.0608 -7.4840 -0.0026 H 1 UNK 0.0230 18 H7 15.6377 -8.2263 -0.1270 H 1 UNK 0.0230 19 H8 13.1606 -9.6619 -1.4758 H 1 UNK 0.1492 20 H9 11.1868 -8.5770 -0.8610 H 1 UNK 0.1251 21 H10 15.2076 -9.4880 1.9488 H 1 UNK 0.0285 22 H11 13.6234 -8.7420 2.0632 H 1 UNK 0.0285 @BOND 1 5 1 1 2 1 2 am 3 7 8 am 4 7 4 1 5 2 3 2 6 2 4 1 7 8 9 2 8 4 10 1 9 6 10 1 10 1 11 1 11 4 12 1 12 5 13 1 13 5 14 1 14 5 15 1 15 6 16 1 16 6 17 1 17 6 18 1 18 7 19 1 19 8 20 1 20 10 21 1 21 10 22 1 @MOLECULE FDBF00040 11 10 0 0 0 SMALL GASTEIGER @ATOM 1 C 15.3000 -6.7420 1.4830 C.3 1 UNK -0.0246 2 C1 15.7360 -5.5340 0.6360 C.3 1 UNK -0.0383 3 N 16.1210 -4.4280 1.5240 N.4 1 UNK 0.2183 4 H 15.0195 -7.5478 0.8373 H 1 UNK 0.0281 5 H1 14.4653 -6.4670 2.0934 H 1 UNK 0.0281 6 H2 16.1119 -7.0514 2.1074 H 1 UNK 0.0281 7 H3 14.9242 -5.2243 0.0116 H 1 UNK 0.0810 8 H4 16.5704 -5.8086 0.0251 H 1 UNK 0.0810 9 H5 15.3253 -4.1666 2.1061 H 1 UNK 0.1994 10 H6 16.4099 -3.6265 0.9632 H 1 UNK 0.1994 11 H7 16.8951 -4.7233 2.1190 H 1 UNK 0.1994 @BOND 1 1 2 1 2 2 3 1 3 1 4 1 4 1 5 1 5 1 6 1 6 2 7 1 7 2 8 1 8 3 9 1 9 3 10 1 10 3 11 1 @MOLECULE FDBF00041 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 C 7.4260 3.4200 -0.0480 C.3 1 UNK -0.0418 2 C1 6.6530 4.4430 -0.9030 C.3 1 UNK 0.0414 3 O 7.0770 5.7690 -0.5760 O.3 1 UNK -0.3953 4 H 7.1040 2.4306 -0.2977 H 1 UNK 0.0252 5 H1 7.2365 3.6058 0.9886 H 1 UNK 0.0252 6 H2 8.4743 3.5133 -0.2412 H 1 UNK 0.0252 7 H3 6.8428 4.2551 -1.9391 H 1 UNK 0.0554 8 H4 5.6058 4.3487 -0.7045 H 1 UNK 0.0554 9 H5 8.0262 5.8583 -0.7547 H 1 UNK 0.2094 @BOND 1 2 3 1 2 2 1 1 3 1 4 1 4 1 5 1 5 1 6 1 6 2 7 1 7 2 8 1 8 3 9 1 @MOLECULE FDBF00042 12 11 0 0 0 SMALL GASTEIGER @ATOM 1 C 7.4260 3.4200 -0.0480 C.3 1 UNK -0.0392 2 C1 6.9160 3.4200 1.4090 C.3 1 UNK 0.0496 3 O 7.1250 4.6970 2.0160 O.3 1 UNK -0.3923 4 C2 5.4210 3.0490 1.4670 C.3 1 UNK -0.0392 5 H 7.2606 2.4568 -0.4838 H 1 UNK 0.0254 6 H1 8.4727 3.6417 -0.0595 H 1 UNK 0.0254 7 H2 6.8982 4.1614 -0.6107 H 1 UNK 0.0254 8 H3 7.4719 2.6843 1.9517 H 1 UNK 0.0588 9 H4 6.6246 5.3715 1.5307 H 1 UNK 0.2098 10 H5 4.8517 3.7769 0.9277 H 1 UNK 0.0254 11 H6 5.0981 3.0278 2.4869 H 1 UNK 0.0254 12 H7 5.2755 2.0847 1.0267 H 1 UNK 0.0254 @BOND 1 1 2 1 2 2 4 1 3 2 3 1 4 1 5 1 5 1 6 1 6 1 7 1 7 2 8 1 8 3 9 1 9 4 10 1 10 4 11 1 11 4 12 1 @MOLECULE FDBF00043 13 12 0 0 0 SMALL GASTEIGER @ATOM 1 C 7.4260 3.4200 -0.0480 C.3 1 UNK 0.0345 2 C1 6.6530 4.4430 -0.9030 C.3 1 UNK 0.0597 3 O 7.0770 5.7690 -0.5760 O.3 1 UNK -0.3935 4 C2 8.0750 1.1000 -0.2070 C.2 1 UNK 0.2000 5 O1 8.9500 1.2460 0.6330 O.2 1 UNK -0.2795 6 N 7.2720 2.0970 -0.6280 N.am 1 UNK -0.3157 7 H 7.0374 3.4208 0.9489 H 1 UNK 0.0484 8 H1 8.4629 3.6829 -0.0242 H 1 UNK 0.0484 9 H2 6.8428 4.2551 -1.9391 H 1 UNK 0.0573 10 H3 5.6058 4.3487 -0.7045 H 1 UNK 0.0573 11 H4 8.0262 5.8583 -0.7547 H 1 UNK 0.2095 12 H5 7.9436 0.1619 -0.6166 H 1 UNK 0.1251 13 H6 6.5906 1.9311 -1.3189 H 1 UNK 0.1485 @BOND 1 2 3 1 2 2 1 1 3 6 4 am 4 6 1 1 5 4 5 2 6 1 7 1 7 1 8 1 8 2 9 1 9 2 10 1 10 3 11 1 11 4 12 1 12 6 13 1 @MOLECULE FDBF00044 16 15 0 0 0 SMALL GASTEIGER @ATOM 1 C 7.4260 3.4200 -0.0480 C.3 1 UNK 0.0371 2 C1 6.9160 3.4200 1.4090 C.3 1 UNK 0.0679 3 O 7.1250 4.6970 2.0160 O.3 1 UNK -0.3905 4 C2 5.4210 3.0490 1.4670 C.3 1 UNK -0.0375 5 C3 8.0750 1.1000 -0.2070 C.2 1 UNK 0.2000 6 O1 8.9500 1.2460 0.6330 O.2 1 UNK -0.2795 7 N 7.2720 2.0970 -0.6280 N.am 1 UNK -0.3154 8 H 6.8619 4.1260 -0.6209 H 1 UNK 0.0487 9 H1 8.4614 3.6896 -0.0578 H 1 UNK 0.0487 10 H2 7.4719 2.6843 1.9517 H 1 UNK 0.0606 11 H3 6.6246 5.3715 1.5307 H 1 UNK 0.2098 12 H4 4.8517 3.7769 0.9277 H 1 UNK 0.0255 13 H5 5.0981 3.0278 2.4869 H 1 UNK 0.0255 14 H6 5.2755 2.0847 1.0267 H 1 UNK 0.0255 15 H7 7.9436 0.1619 -0.6166 H 1 UNK 0.1251 16 H8 6.5906 1.9311 -1.3189 H 1 UNK 0.1485 @BOND 1 7 5 am 2 7 1 1 3 5 6 2 4 1 2 1 5 2 4 1 6 2 3 1 7 1 8 1 8 1 9 1 9 2 10 1 10 3 11 1 11 4 12 1 12 4 13 1 13 4 14 1 14 5 15 1 15 7 16 1 @MOLECULE FDBF00045 16 15 0 0 0 SMALL GASTEIGER @ATOM 1 C 7.4260 3.4200 -0.0480 C.3 1 UNK -0.0038 2 C1 6.9160 3.4200 1.4090 C.3 1 UNK 0.0545 3 O 7.1250 4.6970 2.0160 O.3 1 UNK -0.3920 4 C2 5.4210 3.0490 1.4670 C.3 1 UNK -0.0389 5 C3 6.6530 4.4430 -0.9030 C.3 1 UNK 0.0465 6 O1 7.0770 5.7690 -0.5760 O.3 1 UNK -0.3949 7 H 8.4657 3.6726 -0.0549 H 1 UNK 0.0312 8 H1 7.2746 2.4452 -0.4625 H 1 UNK 0.0312 9 H2 7.4719 2.6843 1.9517 H 1 UNK 0.0591 10 H3 6.6246 5.3715 1.5307 H 1 UNK 0.2098 11 H4 4.8517 3.7769 0.9277 H 1 UNK 0.0254 12 H5 5.0981 3.0278 2.4869 H 1 UNK 0.0254 13 H6 5.2755 2.0847 1.0267 H 1 UNK 0.0254 14 H7 6.8428 4.2551 -1.9391 H 1 UNK 0.0558 15 H8 5.6058 4.3487 -0.7045 H 1 UNK 0.0558 16 H9 8.0262 5.8583 -0.7547 H 1 UNK 0.2094 @BOND 1 5 6 1 2 5 1 1 3 1 2 1 4 2 4 1 5 2 3 1 6 1 7 1 7 1 8 1 8 2 9 1 9 3 10 1 10 4 11 1 11 4 12 1 12 4 13 1 13 5 14 1 14 5 15 1 15 6 16 1 @MOLECULE FDBF00046 14 14 0 0 0 SMALL GASTEIGER @ATOM 1 N -2.0260 1.9780 0.6860 N.pl3 1 UNK -0.3580 2 C -0.6430 1.8550 0.7170 C.ar 1 UNK 0.0245 3 C1 0.0710 1.7120 -0.4720 C.ar 1 UNK -0.0410 4 C2 1.4600 1.5900 -0.4410 C.ar 1 UNK -0.0600 5 C3 2.1350 1.6100 0.7790 C.ar 1 UNK -0.0616 6 C4 1.4210 1.7530 1.9690 C.ar 1 UNK -0.0600 7 C5 0.0320 1.8760 1.9380 C.ar 1 UNK -0.0410 8 H -2.5023 1.9632 -0.1755 H 1 UNK 0.1423 9 H1 -2.5301 2.0800 1.5255 H 1 UNK 0.1423 10 H2 -0.4283 1.6964 -1.3750 H 1 UNK 0.0636 11 H3 1.9884 1.4849 -1.3212 H 1 UNK 0.0618 12 H4 3.1627 1.5190 0.8016 H 1 UNK 0.0618 13 H5 1.9204 1.7678 2.8720 H 1 UNK 0.0618 14 H6 -0.4964 1.9825 2.8180 H 1 UNK 0.0636 @BOND 1 3 4 ar 2 3 2 ar 3 4 5 ar 4 1 2 1 5 2 7 ar 6 5 6 ar 7 7 6 ar 8 1 8 1 9 1 9 1 10 3 10 1 11 4 11 1 12 5 12 1 13 6 13 1 14 7 14 1 @MOLECULE FDBF00047 10 9 0 0 0 SMALL GASTEIGER @ATOM 1 C 6.0490 -0.7320 0.3560 C.3 1 UNK -0.0602 2 C1 5.6080 0.5600 -0.3440 C.3 1 UNK -0.0160 3 O 7.3280 0.6120 -1.9920 O.co2 1 UNK -0.5498 4 C2 5.9810 0.6190 -1.8110 C.2 1 UNK 0.0415 5 O1 5.1870 0.6990 -2.7390 O.co2 1 UNK -0.5498 6 H 5.7520 -0.7002 1.3835 H 1 UNK 0.0233 7 H1 7.1132 -0.8253 0.2951 H 1 UNK 0.0233 8 H2 5.5894 -1.5716 -0.1223 H 1 UNK 0.0233 9 H3 4.5442 0.6413 -0.2630 H 1 UNK 0.0322 10 H4 6.1186 1.3663 0.1399 H 1 UNK 0.0322 @BOND 1 5 4 ar 2 3 4 ar 3 4 2 1 4 2 1 1 5 1 6 1 6 1 7 1 7 1 8 1 8 2 9 1 9 2 10 1 @MOLECULE FDBF00048 16 16 0 0 0 SMALL GASTEIGER @ATOM 1 O 4.2380 1.9580 1.7560 O.2 1 UNK -0.2704 2 C 3.5840 1.4830 0.8120 C.2 1 UNK 0.2415 3 N 4.1840 0.7900 -0.2460 N.am 1 UNK -0.3253 4 C1 -0.6430 1.8550 0.7170 C.ar 1 UNK -0.0617 5 C2 0.0710 1.7120 -0.4720 C.ar 1 UNK -0.0610 6 C3 1.4600 1.5900 -0.4410 C.ar 1 UNK -0.0496 7 C4 2.1350 1.6100 0.7790 C.ar 1 UNK 0.0365 8 C5 1.4210 1.7530 1.9690 C.ar 1 UNK -0.0496 9 C6 0.0320 1.8760 1.9380 C.ar 1 UNK -0.0610 10 H 3.6297 0.4290 -0.9752 H 1 UNK 0.1453 11 H1 5.1602 0.6636 -0.2609 H 1 UNK 0.1453 12 H2 -1.6708 1.9453 0.6940 H 1 UNK 0.0618 13 H3 -0.4283 1.6964 -1.3750 H 1 UNK 0.0618 14 H4 1.9884 1.4849 -1.3212 H 1 UNK 0.0625 15 H5 1.9204 1.7678 2.8720 H 1 UNK 0.0625 16 H6 -0.4964 1.9825 2.8180 H 1 UNK 0.0618 @BOND 1 5 6 ar 2 5 4 ar 3 6 7 ar 4 3 2 am 5 4 9 ar 6 7 2 1 7 7 8 ar 8 2 1 2 9 9 8 ar 10 3 10 1 11 3 11 1 12 4 12 1 13 5 13 1 14 6 14 1 15 8 15 1 16 9 16 1 @MOLECULE FDBF00049 17 17 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.8050 1.9680 -0.5230 C.3 1 UNK -0.0024 2 N -2.0260 1.9780 0.6860 N.pl3 1 UNK -0.3469 3 C1 -0.6430 1.8550 0.7170 C.ar 1 UNK 0.0269 4 C2 0.0710 1.7120 -0.4720 C.ar 1 UNK -0.0409 5 C3 1.4600 1.5900 -0.4410 C.ar 1 UNK -0.0600 6 C4 2.1350 1.6100 0.7790 C.ar 1 UNK -0.0616 7 C5 1.4210 1.7530 1.9690 C.ar 1 UNK -0.0600 8 C6 0.0320 1.8760 1.9380 C.ar 1 UNK -0.0409 9 H -3.8413 2.0779 -0.2805 H 1 UNK 0.0425 10 H1 -2.6551 1.0412 -1.0362 H 1 UNK 0.0425 11 H2 -2.4981 2.7775 -1.1518 H 1 UNK 0.0425 12 H3 -2.5013 2.0780 1.5423 H 1 UNK 0.1457 13 H4 -0.4283 1.6964 -1.3750 H 1 UNK 0.0636 14 H5 1.9884 1.4849 -1.3212 H 1 UNK 0.0618 15 H6 3.1627 1.5190 0.8016 H 1 UNK 0.0618 16 H7 1.9204 1.7678 2.8720 H 1 UNK 0.0618 17 H8 -0.4964 1.9825 2.8180 H 1 UNK 0.0636 @BOND 1 1 2 1 2 4 5 ar 3 4 3 ar 4 5 6 ar 5 2 3 1 6 3 8 ar 7 6 7 ar 8 8 7 ar 9 1 9 1 10 1 10 1 11 1 11 1 12 2 12 1 13 4 13 1 14 5 14 1 15 6 15 1 16 7 16 1 17 8 17 1 @MOLECULE FDBF00050 21 21 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.8050 1.9680 -0.5230 C.3 1 UNK -0.0024 2 O 4.2380 1.9580 1.7560 O.2 1 UNK -0.2704 3 C1 3.5840 1.4830 0.8120 C.2 1 UNK 0.2415 4 N 4.1840 0.7900 -0.2460 N.am 1 UNK -0.3253 5 N1 -2.0260 1.9780 0.6860 N.pl3 1 UNK -0.3469 6 C2 -0.6430 1.8550 0.7170 C.ar 1 UNK 0.0269 7 C3 0.0710 1.7120 -0.4720 C.ar 1 UNK -0.0401 8 C4 1.4600 1.5900 -0.4410 C.ar 1 UNK -0.0479 9 C5 2.1350 1.6100 0.7790 C.ar 1 UNK 0.0366 10 C6 1.4210 1.7530 1.9690 C.ar 1 UNK -0.0479 11 C7 0.0320 1.8760 1.9380 C.ar 1 UNK -0.0401 12 H -3.8413 2.0779 -0.2805 H 1 UNK 0.0425 13 H1 -2.6551 1.0412 -1.0362 H 1 UNK 0.0425 14 H2 -2.4981 2.7775 -1.1518 H 1 UNK 0.0425 15 H3 3.6297 0.4290 -0.9752 H 1 UNK 0.1453 16 H4 5.1602 0.6636 -0.2609 H 1 UNK 0.1453 17 H5 -2.5013 2.0780 1.5423 H 1 UNK 0.1457 18 H6 -0.4283 1.6964 -1.3750 H 1 UNK 0.0636 19 H7 1.9884 1.4849 -1.3212 H 1 UNK 0.0626 20 H8 1.9204 1.7678 2.8720 H 1 UNK 0.0626 21 H9 -0.4964 1.9825 2.8180 H 1 UNK 0.0636 @BOND 1 1 5 1 2 7 8 ar 3 7 6 ar 4 8 9 ar 5 4 3 am 6 5 6 1 7 6 11 ar 8 9 3 1 9 9 10 ar 10 3 2 2 11 11 10 ar 12 1 12 1 13 1 13 1 14 1 14 1 15 4 15 1 16 4 16 1 17 5 17 1 18 7 18 1 19 8 19 1 20 10 20 1 21 11 21 1 @MOLECULE FDBF00051 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 N 1.6800 0.1410 1.1620 N.ar 1 UNK -0.3484 2 C 0.9670 0.6020 0.1190 C.ar 1 UNK 0.0322 3 C1 1.6560 0.3150 -1.0030 C.ar 1 UNK 0.0481 4 N1 2.8200 -0.3370 -0.6820 N.ar 1 UNK -0.2440 5 C2 2.8040 -0.4250 0.6290 C.ar 1 UNK 0.0935 6 C3 -0.3580 1.3000 0.3220 C.3 1 UNK -0.0230 7 H 1.4410 0.1994 2.1153 H 1 UNK 0.1665 8 H1 1.3533 0.5505 -1.9611 H 1 UNK 0.0847 9 H2 3.5497 -0.8678 1.1883 H 1 UNK 0.1027 10 H3 -0.7594 1.5864 -0.6276 H 1 UNK 0.0292 11 H4 -0.2132 2.1716 0.9256 H 1 UNK 0.0292 12 H5 -1.0395 0.6362 0.8118 H 1 UNK 0.0292 @BOND 1 3 4 ar 2 3 2 ar 3 4 5 ar 4 2 6 1 5 2 1 ar 6 5 1 ar 7 1 7 1 8 3 8 1 9 5 9 1 10 6 10 1 11 6 11 1 12 6 12 1 @MOLECULE FDBF00052 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 S 2.5770 0.5190 -1.7560 S.3 1 UNK -0.1675 2 C 2.8320 2.2740 -2.1060 C.3 1 UNK -0.0184 3 C1 1.8960 0.7440 -0.0890 C.3 1 UNK -0.0184 4 H 3.2474 2.3856 -3.0857 H 1 UNK 0.0340 5 H1 3.5048 2.6876 -1.3841 H 1 UNK 0.0340 6 H2 1.8947 2.7877 -2.0554 H 1 UNK 0.0340 7 H3 1.6610 -0.2111 0.3322 H 1 UNK 0.0340 8 H4 1.0077 1.3379 -0.1438 H 1 UNK 0.0340 9 H5 2.6178 1.2379 0.5275 H 1 UNK 0.0340 @BOND 1 2 1 1 2 1 3 1 3 2 4 1 4 2 5 1 5 2 6 1 6 3 7 1 7 3 8 1 8 3 9 1 @MOLECULE FDBF00053 18 18 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.3820 0.9090 -0.8820 O.3 1 UNK -0.3716 2 C 0.6310 1.5820 -0.1160 C.3 1 UNK 0.0843 3 C1 0.0170 1.7960 1.2560 C.3 1 UNK 0.1089 4 C2 -1.4300 2.1020 0.9180 C.3 1 UNK 0.1067 5 C3 -1.6720 1.2580 -0.3350 C.3 1 UNK 0.0766 6 O1 0.6580 2.8300 1.9710 O.3 1 UNK -0.3866 7 O2 -1.6050 3.4810 0.5970 O.3 1 UNK -0.3869 8 C4 1.8960 0.7440 -0.0890 C.3 1 UNK -0.0362 9 H 0.9259 2.5228 -0.5316 H 1 UNK 0.0620 10 H1 0.1176 0.9565 1.9117 H 1 UNK 0.0646 11 H2 -2.0949 1.8913 1.7294 H 1 UNK 0.0643 12 H3 -2.2118 0.3705 -0.0785 H 1 UNK 0.0586 13 H4 -2.2484 1.8054 -1.0513 H 1 UNK 0.0586 14 H5 0.6222 3.6504 1.4547 H 1 UNK 0.2100 15 H6 -1.0185 3.7188 -0.1381 H 1 UNK 0.2100 16 H7 1.6762 -0.2206 0.3186 H 1 UNK 0.0255 17 H8 2.6319 1.2285 0.5182 H 1 UNK 0.0255 18 H9 2.2718 0.6333 -1.0847 H 1 UNK 0.0255 @BOND 1 1 5 1 2 1 2 1 3 5 4 1 4 2 8 1 5 2 3 1 6 7 4 1 7 4 3 1 8 3 6 1 9 2 9 1 10 3 10 1 11 4 11 1 12 5 12 1 13 5 13 1 14 6 14 1 15 7 15 1 16 8 16 1 17 8 17 1 18 8 18 1 @MOLECULE FDBF00054 13 12 0 0 0 SMALL GASTEIGER @ATOM 1 S 2.5770 0.5190 -1.7560 S.3 1 UNK -0.2177 2 C 2.8320 2.2740 -2.1060 C.3 1 UNK -0.0273 3 C1 1.8960 0.7440 -0.0890 C.3 1 UNK -0.0273 4 C2 4.2710 0.1650 -1.2340 C.3 1 UNK -0.0273 5 H 3.2474 2.3856 -3.0857 H 1 UNK 0.0333 6 H1 3.5048 2.6876 -1.3841 H 1 UNK 0.0333 7 H2 1.8947 2.7877 -2.0554 H 1 UNK 0.0333 8 H3 0.8531 0.9731 -0.1577 H 1 UNK 0.0333 9 H4 2.4063 1.5478 0.3993 H 1 UNK 0.0333 10 H5 2.0271 -0.1562 0.4743 H 1 UNK 0.0333 11 H6 4.8809 -0.0087 -2.0959 H 1 UNK 0.0333 12 H7 4.2778 -0.7049 -0.6110 H 1 UNK 0.0333 13 H8 4.6571 0.9991 -0.6861 H 1 UNK 0.0333 @BOND 1 2 1 1 2 1 4 1 3 1 3 1 4 2 5 1 5 2 6 1 6 2 7 1 7 3 8 1 8 3 9 1 9 3 10 1 10 4 11 1 11 4 12 1 12 4 13 1 @MOLECULE FDBF00055 12 11 0 0 0 SMALL GASTEIGER @ATOM 1 S 2.5770 0.5190 -1.7560 S.3 1 UNK -0.1644 2 C 2.8320 2.2740 -2.1060 C.3 1 UNK -0.0181 3 C1 4.2710 0.1650 -1.2340 C.3 1 UNK -0.0094 4 C2 4.4270 -1.3130 -0.8870 C.3 1 UNK -0.0562 5 H 1.9144 2.7069 -2.4459 H 1 UNK 0.0340 6 H1 3.5795 2.3816 -2.8640 H 1 UNK 0.0340 7 H2 3.1531 2.7724 -1.2152 H 1 UNK 0.0340 8 H3 4.5044 0.7552 -0.3726 H 1 UNK 0.0373 9 H4 4.9369 0.4036 -2.0368 H 1 UNK 0.0373 10 H5 3.7649 -1.5627 -0.0844 H 1 UNK 0.0238 11 H6 5.4367 -1.5048 -0.5893 H 1 UNK 0.0238 12 H7 4.1888 -1.9077 -1.7440 H 1 UNK 0.0238 @BOND 1 2 1 1 2 1 3 1 3 3 4 1 4 2 5 1 5 2 6 1 6 2 7 1 7 3 8 1 8 3 9 1 9 4 10 1 10 4 11 1 11 4 12 1 @MOLECULE FDBF00056 26 26 0 0 0 SMALL GASTEIGER @ATOM 1 S 2.5770 0.5190 -1.7560 S.3 1 UNK -0.2120 2 C 2.8320 2.2740 -2.1060 C.3 1 UNK -0.0269 3 O -0.3820 0.9090 -0.8820 O.3 1 UNK -0.3705 4 C1 0.6310 1.5820 -0.1160 C.3 1 UNK 0.0953 5 C2 0.0170 1.7960 1.2560 C.3 1 UNK 0.1099 6 C3 -1.4300 2.1020 0.9180 C.3 1 UNK 0.1067 7 C4 -1.6720 1.2580 -0.3350 C.3 1 UNK 0.0766 8 O1 0.6580 2.8300 1.9710 O.3 1 UNK -0.3866 9 O2 -1.6050 3.4810 0.5970 O.3 1 UNK -0.3869 10 C5 1.8960 0.7440 -0.0890 C.3 1 UNK 0.0134 11 C6 4.2710 0.1650 -1.2340 C.3 1 UNK -0.0269 12 H 3.2474 2.3856 -3.0857 H 1 UNK 0.0333 13 H1 3.5048 2.6876 -1.3841 H 1 UNK 0.0333 14 H2 1.8947 2.7877 -2.0554 H 1 UNK 0.0333 15 H3 0.9259 2.5228 -0.5316 H 1 UNK 0.0630 16 H4 0.1176 0.9565 1.9117 H 1 UNK 0.0646 17 H5 -2.0949 1.8913 1.7294 H 1 UNK 0.0643 18 H6 -2.2118 0.3705 -0.0785 H 1 UNK 0.0586 19 H7 -2.2484 1.8054 -1.0513 H 1 UNK 0.0586 20 H8 0.6222 3.6504 1.4547 H 1 UNK 0.2100 21 H9 -1.0185 3.7188 -0.1381 H 1 UNK 0.2100 22 H10 2.6252 1.2340 0.5217 H 1 UNK 0.0395 23 H11 1.6533 -0.2193 0.3084 H 1 UNK 0.0395 24 H12 4.8809 -0.0087 -2.0959 H 1 UNK 0.0333 25 H13 4.2778 -0.7049 -0.6110 H 1 UNK 0.0333 26 H14 4.6571 0.9991 -0.6861 H 1 UNK 0.0333 @BOND 1 2 1 1 2 1 11 1 3 1 10 1 4 3 7 1 5 3 4 1 6 7 6 1 7 4 10 1 8 4 5 1 9 9 6 1 10 6 5 1 11 5 8 1 12 2 12 1 13 2 13 1 14 2 14 1 15 4 15 1 16 5 16 1 17 6 17 1 18 7 18 1 19 7 19 1 20 8 20 1 21 9 21 1 22 10 22 1 23 10 23 1 24 11 24 1 25 11 25 1 26 11 26 1 @MOLECULE FDBF00057 16 15 0 0 0 SMALL GASTEIGER @ATOM 1 S 2.5770 0.5190 -1.7560 S.3 1 UNK -0.2148 2 C 2.8320 2.2740 -2.1060 C.3 1 UNK -0.0270 3 C1 1.8960 0.7440 -0.0890 C.3 1 UNK -0.0270 4 C2 4.2710 0.1650 -1.2340 C.3 1 UNK -0.0183 5 C3 4.4270 -1.3130 -0.8870 C.3 1 UNK -0.0569 6 H 3.2474 2.3856 -3.0857 H 1 UNK 0.0333 7 H1 3.5048 2.6876 -1.3841 H 1 UNK 0.0333 8 H2 1.8947 2.7877 -2.0554 H 1 UNK 0.0333 9 H3 0.8531 0.9731 -0.1577 H 1 UNK 0.0333 10 H4 2.4063 1.5478 0.3993 H 1 UNK 0.0333 11 H5 2.0271 -0.1562 0.4743 H 1 UNK 0.0333 12 H6 4.5044 0.7552 -0.3726 H 1 UNK 0.0366 13 H7 4.9369 0.4036 -2.0368 H 1 UNK 0.0366 14 H8 3.7649 -1.5627 -0.0844 H 1 UNK 0.0237 15 H9 5.4367 -1.5048 -0.5893 H 1 UNK 0.0237 16 H10 4.1888 -1.9077 -1.7440 H 1 UNK 0.0237 @BOND 1 2 1 1 2 1 4 1 3 1 3 1 4 4 5 1 5 2 6 1 6 2 7 1 7 2 8 1 8 3 9 1 9 3 10 1 10 3 11 1 11 4 12 1 12 4 13 1 13 5 14 1 14 5 15 1 15 5 16 1 @MOLECULE FDBF00058 29 29 0 0 0 SMALL GASTEIGER @ATOM 1 S 2.5770 0.5190 -1.7560 S.3 1 UNK -0.2091 2 C 2.8320 2.2740 -2.1060 C.3 1 UNK -0.0267 3 O -0.3820 0.9090 -0.8820 O.3 1 UNK -0.3705 4 C1 0.6310 1.5820 -0.1160 C.3 1 UNK 0.0953 5 C2 0.0170 1.7960 1.2560 C.3 1 UNK 0.1099 6 C3 -1.4300 2.1020 0.9180 C.3 1 UNK 0.1067 7 C4 -1.6720 1.2580 -0.3350 C.3 1 UNK 0.0766 8 O1 0.6580 2.8300 1.9710 O.3 1 UNK -0.3866 9 O2 -1.6050 3.4810 0.5970 O.3 1 UNK -0.3869 10 C5 1.8960 0.7440 -0.0890 C.3 1 UNK 0.0136 11 C6 4.2710 0.1650 -1.2340 C.3 1 UNK -0.0180 12 C7 4.4270 -1.3130 -0.8870 C.3 1 UNK -0.0569 13 H 3.2474 2.3856 -3.0857 H 1 UNK 0.0333 14 H1 3.5048 2.6876 -1.3841 H 1 UNK 0.0333 15 H2 1.8947 2.7877 -2.0554 H 1 UNK 0.0333 16 H3 0.9259 2.5228 -0.5316 H 1 UNK 0.0630 17 H4 0.1176 0.9565 1.9117 H 1 UNK 0.0646 18 H5 -2.0949 1.8913 1.7294 H 1 UNK 0.0643 19 H6 -2.2118 0.3705 -0.0785 H 1 UNK 0.0586 20 H7 -2.2484 1.8054 -1.0513 H 1 UNK 0.0586 21 H8 0.6222 3.6504 1.4547 H 1 UNK 0.2100 22 H9 -1.0185 3.7188 -0.1381 H 1 UNK 0.2100 23 H10 2.6252 1.2340 0.5217 H 1 UNK 0.0395 24 H11 1.6533 -0.2193 0.3084 H 1 UNK 0.0395 25 H12 4.5044 0.7552 -0.3726 H 1 UNK 0.0366 26 H13 4.9369 0.4036 -2.0368 H 1 UNK 0.0366 27 H14 3.7649 -1.5627 -0.0844 H 1 UNK 0.0237 28 H15 5.4367 -1.5048 -0.5893 H 1 UNK 0.0237 29 H16 4.1888 -1.9077 -1.7440 H 1 UNK 0.0237 @BOND 1 2 1 1 2 1 11 1 3 1 10 1 4 11 12 1 5 3 7 1 6 3 4 1 7 7 6 1 8 4 10 1 9 4 5 1 10 9 6 1 11 6 5 1 12 5 8 1 13 2 13 1 14 2 14 1 15 2 15 1 16 4 16 1 17 5 17 1 18 6 18 1 19 7 19 1 20 7 20 1 21 8 21 1 22 9 22 1 23 10 23 1 24 10 24 1 25 11 25 1 26 11 26 1 27 12 27 1 28 12 28 1 29 12 29 1 @MOLECULE FDBF00059 15 15 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.3820 0.9090 -0.8820 O.3 1 UNK -0.3745 2 C 0.6310 1.5820 -0.1160 C.3 1 UNK 0.0762 3 C1 0.0170 1.7960 1.2560 C.3 1 UNK 0.1064 4 C2 -1.4300 2.1020 0.9180 C.3 1 UNK 0.1064 5 C3 -1.6720 1.2580 -0.3350 C.3 1 UNK 0.0762 6 O1 0.6580 2.8300 1.9710 O.3 1 UNK -0.3869 7 O2 -1.6050 3.4810 0.5970 O.3 1 UNK -0.3869 8 H 0.8801 2.5203 -0.5660 H 1 UNK 0.0586 9 H1 1.5364 1.0142 -0.0645 H 1 UNK 0.0586 10 H2 0.1176 0.9565 1.9117 H 1 UNK 0.0643 11 H3 -2.0949 1.8913 1.7294 H 1 UNK 0.0643 12 H4 -2.2118 0.3705 -0.0785 H 1 UNK 0.0586 13 H5 -2.2484 1.8054 -1.0513 H 1 UNK 0.0586 14 H6 0.6222 3.6504 1.4547 H 1 UNK 0.2100 15 H7 -1.0185 3.7188 -0.1381 H 1 UNK 0.2100 @BOND 1 1 2 1 2 1 5 1 3 2 3 1 4 3 6 1 5 3 4 1 6 4 7 1 7 4 5 1 8 2 8 1 9 2 9 1 10 3 10 1 11 4 11 1 12 5 12 1 13 5 13 1 14 6 14 1 15 7 15 1 @MOLECULE FDBF00060 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 O -1.4580 -0.9960 0.0080 O.co2 1 UNK -0.5417 2 C -0.7620 0.1480 0.0140 C.2 1 UNK 0.1067 3 O1 -1.1940 1.2820 -0.0180 O.co2 1 UNK -0.5417 4 C1 0.7110 -0.1450 -0.0000 C.2 1 UNK 0.1752 5 O2 1.0590 -1.3170 -0.0140 O.2 1 UNK -0.2911 6 C2 1.6440 1.0270 0.0100 C.3 1 UNK -0.0002 7 H 1.0769 1.9343 0.0218 H 1 UNK 0.0310 8 H1 2.2580 1.0015 -0.8659 H 1 UNK 0.0310 9 H2 2.2635 0.9823 0.8813 H 1 UNK 0.0310 @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 7 6 8 1 8 6 9 1 @MOLECULE FDBF00061 13 12 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.2540 0.6370 -0.3410 C.3 1 UNK -0.0649 2 C1 2.6270 0.4380 0.3070 C.3 1 UNK -0.0508 3 C2 3.7020 -0.0230 -0.6760 C.3 1 UNK -0.0135 4 O 5.9600 -0.7290 -0.8630 O.co2 1 UNK -0.5498 5 C3 5.0170 -0.2990 0.0170 C.2 1 UNK 0.0417 6 O1 5.2340 -0.1560 1.2120 O.co2 1 UNK -0.5498 7 H 0.5528 0.9583 0.4006 H 1 UNK 0.0230 8 H1 0.9237 -0.2870 -0.7677 H 1 UNK 0.0230 9 H2 1.3261 1.3788 -1.1088 H 1 UNK 0.0230 10 H3 2.9369 1.3676 0.7368 H 1 UNK 0.0266 11 H4 2.5203 -0.3324 1.0419 H 1 UNK 0.0266 12 H5 3.3696 -0.9190 -1.1573 H 1 UNK 0.0325 13 H6 3.8596 0.7606 -1.3873 H 1 UNK 0.0325 @BOND 1 4 5 ar 2 3 5 1 3 3 2 1 4 1 2 1 5 5 6 ar 6 1 7 1 7 1 8 1 8 1 9 1 9 2 10 1 10 2 11 1 11 3 12 1 12 3 13 1 @MOLECULE FDBF00062 16 15 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.1510 1.1550 0.5860 C.3 1 UNK -0.0653 2 C1 1.2540 0.6370 -0.3410 C.3 1 UNK -0.0556 3 C2 2.6270 0.4380 0.3070 C.3 1 UNK -0.0482 4 C3 3.7020 -0.0230 -0.6760 C.3 1 UNK -0.0132 5 O 5.9600 -0.7290 -0.8630 O.co2 1 UNK -0.5498 6 C4 5.0170 -0.2990 0.0170 C.2 1 UNK 0.0417 7 O1 5.2340 -0.1560 1.2120 O.co2 1 UNK -0.5498 8 H -0.7600 1.2569 0.0342 H 1 UNK 0.0230 9 H1 0.4362 2.1070 0.9825 H 1 UNK 0.0230 10 H2 0.0060 0.4631 1.3892 H 1 UNK 0.0230 11 H3 0.9366 -0.3059 -0.7347 H 1 UNK 0.0263 12 H4 1.3895 1.3944 -1.0846 H 1 UNK 0.0263 13 H5 2.9369 1.3676 0.7368 H 1 UNK 0.0269 14 H6 2.5203 -0.3324 1.0419 H 1 UNK 0.0269 15 H7 3.3696 -0.9190 -1.1573 H 1 UNK 0.0325 16 H8 3.8596 0.7606 -1.3873 H 1 UNK 0.0325 @BOND 1 5 6 ar 2 4 6 1 3 4 3 1 4 2 3 1 5 2 1 1 6 6 7 ar 7 1 8 1 8 1 9 1 9 1 10 1 10 2 11 1 11 2 12 1 12 3 13 1 13 3 14 1 14 4 15 1 15 4 16 1 @MOLECULE FDBF00063 17 16 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.4860 -0.6930 0.0390 C.3 1 UNK -0.0421 2 N -0.8810 -0.0260 0.0000 N.4 1 UNK 0.2347 3 C1 -1.0020 0.8120 -1.2650 C.3 1 UNK -0.0421 4 C2 -1.9660 -1.0930 0.0070 C.3 1 UNK -0.0421 5 C3 -1.0440 0.8710 1.2190 C.3 1 UNK -0.0421 6 H 0.5999 -1.3233 -0.8181 H 1 UNK 0.0778 7 H1 0.5703 -1.2818 0.9285 H 1 UNK 0.0778 8 H2 1.2491 0.0570 0.0341 H 1 UNK 0.0778 9 H3 -0.8875 0.1822 -2.1224 H 1 UNK 0.0778 10 H4 -0.2397 1.5629 -1.2697 H 1 UNK 0.0778 11 H5 -1.9638 1.2800 -1.2921 H 1 UNK 0.0778 12 H6 -1.8516 -1.7236 -0.8498 H 1 UNK 0.0778 13 H7 -2.9274 -0.6242 -0.0210 H 1 UNK 0.0778 14 H8 -1.8819 -1.6814 0.8967 H 1 UNK 0.0778 15 H9 -2.0055 1.3397 1.1909 H 1 UNK 0.0778 16 H10 -0.2812 1.6213 1.2143 H 1 UNK 0.0778 17 H11 -0.9599 0.2825 2.1087 H 1 UNK 0.0778 @BOND 1 3 2 1 2 2 4 1 3 2 1 1 4 2 5 1 5 1 6 1 6 1 7 1 7 1 8 1 8 3 9 1 9 3 10 1 10 3 11 1 11 4 12 1 12 4 13 1 13 4 14 1 14 5 15 1 15 5 16 1 16 5 17 1 @MOLECULE FDBF00064 14 13 0 0 0 SMALL GASTEIGER @ATOM 1 N -0.8810 -0.0260 0.0000 N.4 1 UNK 0.2287 2 C -1.0020 0.8120 -1.2650 C.3 1 UNK -0.0436 3 C1 -1.9660 -1.0930 0.0070 C.3 1 UNK -0.0436 4 C2 -1.0440 0.8710 1.2190 C.3 1 UNK -0.0436 5 H 0.0355 -0.4729 0.0261 H 1 UNK 0.2025 6 H1 -1.9636 1.2805 -1.2918 H 1 UNK 0.0777 7 H2 -0.8881 0.1821 -2.1224 H 1 UNK 0.0777 8 H3 -0.2393 1.5625 -1.2700 H 1 UNK 0.0777 9 H4 -2.9274 -0.6242 -0.0204 H 1 UNK 0.0777 10 H5 -1.8815 -1.6818 0.8964 H 1 UNK 0.0777 11 H6 -1.8520 -1.7233 -0.8501 H 1 UNK 0.0777 12 H7 -2.0056 1.3395 1.1911 H 1 UNK 0.0777 13 H8 -0.2813 1.6215 1.2141 H 1 UNK 0.0777 14 H9 -0.9597 0.2826 2.1087 H 1 UNK 0.0777 @BOND 1 1 2 1 2 1 3 1 3 1 4 1 4 1 5 1 5 2 6 1 6 2 7 1 7 2 8 1 8 3 9 1 9 3 10 1 10 3 11 1 11 4 12 1 12 4 13 1 13 4 14 1 @MOLECULE FDBF00065 10 9 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.6060 0.4590 -0.0330 C.3 1 UNK 0.0673 2 O -1.3440 0.0890 -1.3860 O.3 1 UNK -0.3928 3 C1 -2.7460 -0.4080 0.4860 C.3 1 UNK 0.0673 4 O1 -3.8930 -0.2040 -0.3330 O.3 1 UNK -0.3928 5 H -1.8860 1.4907 0.0125 H 1 UNK 0.0580 6 H1 -0.7307 0.3152 0.5654 H 1 UNK 0.0580 7 H2 -2.1435 0.2233 -1.9186 H 1 UNK 0.2095 8 H3 -2.4583 -1.4380 0.4505 H 1 UNK 0.0580 9 H4 -2.9717 -0.1413 1.4974 H 1 UNK 0.0580 10 H5 -3.6839 -0.4469 -1.2485 H 1 UNK 0.2095 @BOND 1 2 1 1 2 4 3 1 3 1 3 1 4 1 5 1 5 1 6 1 6 2 7 1 7 3 8 1 8 3 9 1 9 4 10 1 @MOLECULE FDBF00066 11 10 0 0 0 SMALL GASTEIGER @ATOM 1 N 3.1080 0.3680 -0.0220 N.4 1 UNK 0.2226 2 C 1.8960 -0.4430 -0.0280 C.3 1 UNK -0.0451 3 C1 4.2960 -0.4740 0.0000 C.3 1 UNK -0.0451 4 H 3.1063 0.9650 0.8050 H 1 UNK 0.2008 5 H1 3.1255 0.9345 -0.8700 H 1 UNK 0.2008 6 H2 1.8642 -1.0434 0.8571 H 1 UNK 0.0777 7 H3 1.8957 -1.0775 -0.8896 H 1 UNK 0.0777 8 H4 1.0388 0.1968 -0.0559 H 1 UNK 0.0777 9 H5 4.2910 -1.0747 0.8854 H 1 UNK 0.0777 10 H6 5.1704 0.1426 -0.0077 H 1 UNK 0.0777 11 H7 4.2994 -1.1086 -0.8615 H 1 UNK 0.0777 @BOND 1 2 1 1 2 1 3 1 3 1 4 1 4 1 5 1 5 2 6 1 6 2 7 1 7 2 8 1 8 3 9 1 9 3 10 1 10 3 11 1 @MOLECULE FDBF00067 14 13 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.8960 -0.4430 -0.0280 C.3 1 UNK -0.0653 2 C1 -1.9040 0.4580 -0.0210 C.3 1 UNK -0.0653 3 C2 0.6570 0.4520 -0.0400 C.3 1 UNK -0.0562 4 C3 -0.6270 -0.3840 -0.0370 C.3 1 UNK -0.0562 5 H 2.7759 0.1659 -0.0304 H 1 UNK 0.0230 6 H1 1.8927 -1.0684 -0.8962 H 1 UNK 0.0230 7 H2 1.8868 -1.0531 0.8510 H 1 UNK 0.0230 8 H3 -2.7571 -0.1879 -0.0197 H 1 UNK 0.0230 9 H4 -1.9305 1.0822 -0.8896 H 1 UNK 0.0230 10 H5 -1.9176 1.0686 0.8576 H 1 UNK 0.0230 11 H6 0.6690 1.0772 0.8283 H 1 UNK 0.0263 12 H7 0.6745 1.0450 -0.9305 H 1 UNK 0.0263 13 H8 -0.6223 -1.0085 0.8318 H 1 UNK 0.0263 14 H9 -0.6354 -0.9508 -0.9445 H 1 UNK 0.0263 @BOND 1 3 4 1 2 3 1 1 3 4 2 1 4 1 5 1 5 1 6 1 6 1 7 1 7 2 8 1 8 2 9 1 9 2 10 1 10 3 11 1 11 3 12 1 12 4 13 1 13 4 14 1 @MOLECULE FDBF00068 14 13 0 0 0 SMALL GASTEIGER @ATOM 1 N 3.1080 0.3680 -0.0220 N.4 1 UNK 0.2246 2 C 1.8960 -0.4430 -0.0280 C.3 1 UNK -0.0368 3 C1 4.2960 -0.4740 0.0000 C.3 1 UNK -0.0449 4 C2 0.6570 0.4520 -0.0400 C.3 1 UNK -0.0245 5 H 3.1063 0.9650 0.8050 H 1 UNK 0.2011 6 H1 3.1255 0.9345 -0.8700 H 1 UNK 0.2011 7 H2 1.8912 -1.0636 -0.8996 H 1 UNK 0.0811 8 H3 1.8787 -1.0484 0.8541 H 1 UNK 0.0811 9 H4 4.2910 -1.0747 0.8854 H 1 UNK 0.0777 10 H5 5.1704 0.1426 -0.0077 H 1 UNK 0.0777 11 H6 4.2994 -1.1086 -0.8615 H 1 UNK 0.0777 12 H7 0.6658 1.0615 -0.9194 H 1 UNK 0.0281 13 H8 0.6607 1.0779 0.8279 H 1 UNK 0.0281 14 H9 -0.2229 -0.1569 -0.0369 H 1 UNK 0.0281 @BOND 1 4 2 1 2 2 1 1 3 1 3 1 4 1 5 1 5 1 6 1 6 2 7 1 7 2 8 1 8 3 9 1 9 3 10 1 10 3 11 1 11 4 12 1 12 4 13 1 13 4 14 1 @MOLECULE FDBF00069 17 16 0 0 0 SMALL GASTEIGER @ATOM 1 N 3.1080 0.3680 -0.0220 N.4 1 UNK 0.2248 2 C 1.8960 -0.4430 -0.0280 C.3 1 UNK -0.0342 3 C1 0.6570 0.4520 -0.0400 C.3 1 UNK -0.0154 4 C2 -0.6270 -0.3840 -0.0370 C.3 1 UNK -0.0605 5 C3 4.2960 -0.4740 0.0000 C.3 1 UNK -0.0449 6 H 3.1063 0.9650 0.8050 H 1 UNK 0.2011 7 H1 3.1255 0.9345 -0.8700 H 1 UNK 0.2011 8 H2 1.8912 -1.0636 -0.8996 H 1 UNK 0.0813 9 H3 1.8787 -1.0484 0.8541 H 1 UNK 0.0813 10 H4 0.6690 1.0772 0.8283 H 1 UNK 0.0314 11 H5 0.6745 1.0450 -0.9305 H 1 UNK 0.0314 12 H6 -0.6600 -0.9838 0.8485 H 1 UNK 0.0232 13 H7 -0.6414 -1.0186 -0.8984 H 1 UNK 0.0232 14 H8 -1.4762 0.2666 -0.0590 H 1 UNK 0.0232 15 H9 4.2910 -1.0747 0.8854 H 1 UNK 0.0777 16 H10 5.1704 0.1426 -0.0077 H 1 UNK 0.0777 17 H11 4.2994 -1.1086 -0.8615 H 1 UNK 0.0777 @BOND 1 3 4 1 2 3 2 1 3 2 1 1 4 1 5 1 5 1 6 1 6 1 7 1 7 2 8 1 8 2 9 1 9 3 10 1 10 3 11 1 11 4 12 1 12 4 13 1 13 4 14 1 14 5 15 1 15 5 16 1 16 5 17 1 @MOLECULE FDBF00070 17 16 0 0 0 SMALL GASTEIGER @ATOM 1 N -3.1090 -0.3630 -0.0210 N.4 1 UNK 0.2266 2 C -1.9040 0.4580 -0.0210 C.3 1 UNK -0.0366 3 C1 -0.6270 -0.3840 -0.0370 C.3 1 UNK -0.0245 4 C2 -5.5850 -0.3690 0.0130 C.3 1 UNK -0.0245 5 C3 -4.3040 0.4680 0.0040 C.3 1 UNK -0.0366 6 H -3.1033 -0.9645 0.8028 H 1 UNK 0.2013 7 H1 -3.1205 -0.9247 -0.8723 H 1 UNK 0.2013 8 H2 -1.9142 1.0839 -0.8888 H 1 UNK 0.0811 9 H3 -1.9027 1.0370 0.8788 H 1 UNK 0.0811 10 H4 -0.6009 -0.9754 -0.9284 H 1 UNK 0.0281 11 H5 -0.6130 -1.0270 0.8181 H 1 UNK 0.0281 12 H6 0.2261 0.2614 -0.0120 H 1 UNK 0.0281 13 H7 -6.4352 0.2804 0.0314 H 1 UNK 0.0281 14 H8 -5.5957 -0.9953 0.8805 H 1 UNK 0.0281 15 H9 -5.6198 -0.9773 -0.8666 H 1 UNK 0.0281 16 H10 -4.3070 1.0947 -0.8633 H 1 UNK 0.0811 17 H11 -4.2831 1.0495 0.9020 H 1 UNK 0.0811 @BOND 1 3 2 1 2 1 2 1 3 1 5 1 4 5 4 1 5 1 6 1 6 1 7 1 7 2 8 1 8 2 9 1 9 3 10 1 10 3 11 1 11 3 12 1 12 4 13 1 13 4 14 1 14 4 15 1 15 5 16 1 16 5 17 1 @MOLECULE FDBF00072 20 19 0 0 0 SMALL GASTEIGER @ATOM 1 N -3.1090 -0.3630 -0.0210 N.4 1 UNK 0.2248 2 C 1.8960 -0.4430 -0.0280 C.3 1 UNK -0.0651 3 C1 -1.9040 0.4580 -0.0210 C.3 1 UNK -0.0339 4 C2 0.6570 0.4520 -0.0400 C.3 1 UNK -0.0511 5 C3 -0.6270 -0.3840 -0.0370 C.3 1 UNK -0.0128 6 C4 -4.3040 0.4680 0.0040 C.3 1 UNK -0.0449 7 H -3.1033 -0.9645 0.8028 H 1 UNK 0.2011 8 H1 -3.1205 -0.9247 -0.8723 H 1 UNK 0.2011 9 H2 2.7759 0.1659 -0.0304 H 1 UNK 0.0230 10 H3 1.8927 -1.0684 -0.8962 H 1 UNK 0.0230 11 H4 1.8868 -1.0531 0.8510 H 1 UNK 0.0230 12 H5 -1.9142 1.0839 -0.8888 H 1 UNK 0.0814 13 H6 -1.9027 1.0370 0.8788 H 1 UNK 0.0814 14 H7 0.6690 1.0772 0.8283 H 1 UNK 0.0264 15 H8 0.6745 1.0450 -0.9305 H 1 UNK 0.0264 16 H9 -0.6223 -1.0085 0.8318 H 1 UNK 0.0317 17 H10 -0.6354 -0.9508 -0.9445 H 1 UNK 0.0317 18 H11 -4.3056 1.0638 0.8928 H 1 UNK 0.0777 19 H12 -5.1729 -0.1563 -0.0085 H 1 UNK 0.0777 20 H13 -4.3118 1.1074 -0.8539 H 1 UNK 0.0777 @BOND 1 4 5 1 2 4 2 1 3 5 3 1 4 1 3 1 5 1 6 1 6 1 7 1 7 1 8 1 8 2 9 1 9 2 10 1 10 2 11 1 11 3 12 1 12 3 13 1 13 4 14 1 14 4 15 1 15 5 16 1 16 5 17 1 17 6 18 1 18 6 19 1 19 6 20 1 @MOLECULE FDBF00073 20 19 0 0 0 SMALL GASTEIGER @ATOM 1 N -3.1090 -0.3630 -0.0210 N.4 1 UNK 0.2268 2 C -1.9040 0.4580 -0.0210 C.3 1 UNK -0.0339 3 C1 0.6570 0.4520 -0.0400 C.3 1 UNK -0.0605 4 C2 -0.6270 -0.3840 -0.0370 C.3 1 UNK -0.0154 5 C3 -5.5850 -0.3690 0.0130 C.3 1 UNK -0.0245 6 C4 -4.3040 0.4680 0.0040 C.3 1 UNK -0.0366 7 H -3.1033 -0.9645 0.8028 H 1 UNK 0.2013 8 H1 -3.1205 -0.9247 -0.8723 H 1 UNK 0.2013 9 H2 -1.9142 1.0839 -0.8888 H 1 UNK 0.0814 10 H3 -1.9027 1.0370 0.8788 H 1 UNK 0.0814 11 H4 1.5063 -0.1988 -0.0513 H 1 UNK 0.0232 12 H5 0.6872 1.0625 0.8382 H 1 UNK 0.0232 13 H6 0.6742 1.0761 -0.9090 H 1 UNK 0.0232 14 H7 -0.6223 -1.0085 0.8318 H 1 UNK 0.0314 15 H8 -0.6354 -0.9508 -0.9445 H 1 UNK 0.0314 16 H9 -6.4352 0.2804 0.0314 H 1 UNK 0.0281 17 H10 -5.5957 -0.9953 0.8805 H 1 UNK 0.0281 18 H11 -5.6198 -0.9773 -0.8666 H 1 UNK 0.0281 19 H12 -4.3070 1.0947 -0.8633 H 1 UNK 0.0811 20 H13 -4.2831 1.0495 0.9020 H 1 UNK 0.0811 @BOND 1 3 4 1 2 4 2 1 3 1 2 1 4 1 6 1 5 6 5 1 6 1 7 1 7 1 8 1 8 2 9 1 9 2 10 1 10 3 11 1 11 3 12 1 12 3 13 1 13 4 14 1 14 4 15 1 15 5 16 1 16 5 17 1 17 5 18 1 18 6 19 1 19 6 20 1 @MOLECULE FDBF00074 12 11 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.5000 -3.9920 0.1110 C.3 1 UNK -0.0379 2 C1 1.8070 -3.5600 -0.5360 C.3 1 UNK -0.0618 3 C2 -0.7330 -1.9590 0.9050 C.2 1 UNK -0.1026 4 C3 0.0570 -3.0130 1.1570 C.2 1 UNK -0.0914 5 H 0.6374 -4.9502 0.5670 H 1 UNK 0.0305 6 H1 -0.2527 -4.0370 -0.6482 H 1 UNK 0.0305 7 H2 2.5738 -3.5090 0.2086 H 1 UNK 0.0233 8 H3 1.6814 -2.5970 -0.9852 H 1 UNK 0.0233 9 H4 2.0853 -4.2701 -1.2865 H 1 UNK 0.0233 10 H5 -1.0024 -1.3214 1.6704 H 1 UNK 0.0532 11 H6 -1.0715 -1.7855 -0.0543 H 1 UNK 0.0532 12 H7 0.3786 -3.1588 2.1267 H 1 UNK 0.0566 @BOND 1 2 1 1 2 1 4 1 3 3 4 2 4 1 5 1 5 1 6 1 6 2 7 1 7 2 8 1 8 2 9 1 9 3 10 1 10 3 11 1 11 4 12 1 @MOLECULE FDBF00075 12 11 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.0950 2.5860 0.7610 C.3 1 UNK -0.0468 2 C1 -3.7510 2.0080 -0.4640 C.2 1 UNK -0.0913 3 C2 -4.1060 0.7310 -0.6730 C.2 1 UNK -0.0913 4 C3 -3.8920 -0.3670 0.3290 C.3 1 UNK -0.0468 5 H -2.9399 3.6354 0.6210 H 1 UNK 0.0272 6 H1 -2.1531 2.1046 0.9219 H 1 UNK 0.0272 7 H2 -3.7257 2.4290 1.6110 H 1 UNK 0.0272 8 H3 -3.9506 2.6693 -1.2307 H 1 UNK 0.0566 9 H4 -4.5509 0.4899 -1.5724 H 1 UNK 0.0566 10 H5 -3.4248 0.0346 1.2039 H 1 UNK 0.0272 11 H6 -3.2634 -1.1209 -0.0968 H 1 UNK 0.0272 12 H7 -4.8353 -0.7970 0.5939 H 1 UNK 0.0272 @BOND 1 3 2 2 2 3 4 1 3 2 1 1 4 1 5 1 5 1 6 1 6 1 7 1 7 2 8 1 8 3 9 1 9 4 10 1 10 4 11 1 11 4 12 1 @MOLECULE FDBF00076 13 12 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.7510 2.0080 -0.4640 C.2 1 UNK -0.1023 2 C1 -4.1060 0.7310 -0.6730 C.2 1 UNK -0.0874 3 C2 -3.8920 -0.3670 0.3290 C.3 1 UNK -0.0170 4 C3 -3.7770 -1.7050 -0.3400 C.2 1 UNK -0.0874 5 C4 -2.6090 -2.2670 -0.6900 C.2 1 UNK -0.1023 6 H -3.9249 2.7178 -1.1927 H 1 UNK 0.0532 7 H1 -3.3041 2.2804 0.4254 H 1 UNK 0.0532 8 H2 -4.5509 0.4899 -1.5724 H 1 UNK 0.0569 9 H3 -4.7203 -0.3865 1.0061 H 1 UNK 0.0349 10 H4 -2.9786 -0.1724 0.8513 H 1 UNK 0.0349 11 H5 -4.6460 -2.2234 -0.5429 H 1 UNK 0.0569 12 H6 -1.7221 -1.7743 -0.5009 H 1 UNK 0.0532 13 H7 -2.5981 -3.1917 -1.1481 H 1 UNK 0.0532 @BOND 1 5 4 2 2 2 1 2 3 2 3 1 4 4 3 1 5 1 6 1 6 1 7 1 7 2 8 1 8 3 9 1 9 3 10 1 10 4 11 1 11 5 12 1 12 5 13 1 @MOLECULE FDBF00077 15 14 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.5000 -3.9920 0.1110 C.3 1 UNK -0.0376 2 C1 1.8070 -3.5600 -0.5360 C.3 1 UNK -0.0618 3 C2 -1.2730 -1.6260 -0.4550 C.3 1 UNK -0.0468 4 C3 -0.7330 -1.9590 0.9050 C.2 1 UNK -0.0910 5 C4 0.0570 -3.0130 1.1570 C.2 1 UNK -0.0885 6 H 0.6374 -4.9502 0.5670 H 1 UNK 0.0305 7 H1 -0.2527 -4.0370 -0.6482 H 1 UNK 0.0305 8 H2 2.5738 -3.5090 0.2086 H 1 UNK 0.0233 9 H3 1.6814 -2.5970 -0.9852 H 1 UNK 0.0233 10 H4 2.0853 -4.2701 -1.2865 H 1 UNK 0.0233 11 H5 -1.8734 -0.7425 -0.3938 H 1 UNK 0.0272 12 H6 -1.8705 -2.4394 -0.8105 H 1 UNK 0.0272 13 H7 -0.4601 -1.4587 -1.1304 H 1 UNK 0.0272 14 H8 -0.9842 -1.3408 1.6923 H 1 UNK 0.0566 15 H9 0.3786 -3.1588 2.1267 H 1 UNK 0.0569 @BOND 1 2 1 1 2 3 4 1 3 1 5 1 4 4 5 2 5 1 6 1 6 1 7 1 7 2 8 1 8 2 9 1 9 2 10 1 10 3 11 1 11 3 12 1 12 3 13 1 13 4 14 1 14 5 15 1 @MOLECULE FDBF00078 15 14 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.0950 2.5860 0.7610 C.3 1 UNK -0.0353 2 C1 -3.7510 2.0080 -0.4640 C.2 1 UNK -0.0911 3 C2 -4.1060 0.7310 -0.6730 C.2 1 UNK -0.1026 4 C3 -0.6520 2.2000 0.1140 C.3 1 UNK -0.0650 5 C4 -1.6980 3.2040 0.6150 C.3 1 UNK -0.0525 6 H -3.0193 1.7984 1.4813 H 1 UNK 0.0307 7 H1 -3.7213 3.4101 1.0320 H 1 UNK 0.0307 8 H2 -3.9506 2.6693 -1.2307 H 1 UNK 0.0566 9 H3 -3.9329 0.0214 0.0560 H 1 UNK 0.0532 10 H4 -4.5521 0.4585 -1.5628 H 1 UNK 0.0532 11 H5 0.2980 2.6856 0.0322 H 1 UNK 0.0230 12 H6 -0.9459 1.8274 -0.8450 H 1 UNK 0.0230 13 H7 -0.5784 1.3867 0.8054 H 1 UNK 0.0230 14 H8 -1.7541 4.0148 -0.0809 H 1 UNK 0.0266 15 H9 -1.3890 3.5334 1.5850 H 1 UNK 0.0266 @BOND 1 3 2 2 2 2 1 1 3 4 5 1 4 5 1 1 5 1 6 1 6 1 7 1 7 2 8 1 8 3 9 1 9 3 10 1 10 4 11 1 11 4 12 1 12 4 13 1 13 5 14 1 14 5 15 1 @MOLECULE FDBF00079 16 15 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.0950 2.5860 0.7610 C.3 1 UNK -0.0468 2 C1 -3.7510 2.0080 -0.4640 C.2 1 UNK -0.0907 3 C2 -4.1060 0.7310 -0.6730 C.2 1 UNK -0.0845 4 C3 -3.8920 -0.3670 0.3290 C.3 1 UNK -0.0168 5 C4 -3.7770 -1.7050 -0.3400 C.2 1 UNK -0.0874 6 C5 -2.6090 -2.2670 -0.6900 C.2 1 UNK -0.1023 7 H -2.9399 3.6354 0.6210 H 1 UNK 0.0272 8 H1 -2.1531 2.1046 0.9219 H 1 UNK 0.0272 9 H2 -3.7257 2.4290 1.6110 H 1 UNK 0.0272 10 H3 -3.9506 2.6693 -1.2307 H 1 UNK 0.0566 11 H4 -4.5509 0.4899 -1.5724 H 1 UNK 0.0572 12 H5 -4.7203 -0.3865 1.0061 H 1 UNK 0.0350 13 H6 -2.9786 -0.1724 0.8513 H 1 UNK 0.0350 14 H7 -4.6460 -2.2234 -0.5429 H 1 UNK 0.0569 15 H8 -1.7221 -1.7743 -0.5009 H 1 UNK 0.0532 16 H9 -2.5981 -3.1917 -1.1481 H 1 UNK 0.0532 @BOND 1 6 5 2 2 3 2 2 3 3 4 1 4 2 1 1 5 5 4 1 6 1 7 1 7 1 8 1 8 1 9 1 9 2 10 1 10 3 11 1 11 4 12 1 12 4 13 1 13 5 14 1 14 6 15 1 15 6 16 1 @MOLECULE FDBF00080 19 18 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.5000 -3.9920 0.1110 C.3 1 UNK -0.0376 2 C1 1.8070 -3.5600 -0.5360 C.3 1 UNK -0.0618 3 C2 -3.7770 -1.7050 -0.3400 C.2 1 UNK -0.1023 4 C3 -2.6090 -2.2670 -0.6900 C.2 1 UNK -0.0874 5 C4 -1.2730 -1.6260 -0.4550 C.3 1 UNK -0.0168 6 C5 -0.7330 -1.9590 0.9050 C.2 1 UNK -0.0842 7 C6 0.0570 -3.0130 1.1570 C.2 1 UNK -0.0879 8 H 0.6374 -4.9502 0.5670 H 1 UNK 0.0305 9 H1 -0.2527 -4.0370 -0.6482 H 1 UNK 0.0305 10 H2 2.5738 -3.5090 0.2086 H 1 UNK 0.0233 11 H3 1.6814 -2.5970 -0.9852 H 1 UNK 0.0233 12 H4 2.0853 -4.2701 -1.2865 H 1 UNK 0.0233 13 H5 -4.6639 -2.1976 -0.5292 H 1 UNK 0.0532 14 H6 -3.7879 -0.7804 0.1182 H 1 UNK 0.0532 15 H7 -2.6314 -3.1923 -1.1465 H 1 UNK 0.0569 16 H8 -1.3779 -0.5643 -0.5367 H 1 UNK 0.0350 17 H9 -0.5887 -1.9995 -1.1879 H 1 UNK 0.0350 18 H10 -0.9842 -1.3408 1.6923 H 1 UNK 0.0572 19 H11 0.3786 -3.1588 2.1267 H 1 UNK 0.0569 @BOND 1 4 5 1 2 4 3 2 3 2 1 1 4 5 6 1 5 1 7 1 6 6 7 2 7 1 8 1 8 1 9 1 9 2 10 1 10 2 11 1 11 2 12 1 12 3 13 1 13 3 14 1 14 4 15 1 15 5 16 1 16 5 17 1 17 6 18 1 18 7 19 1 @MOLECULE FDBF00081 17 16 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.2190 2.3800 -0.3790 C.3 1 UNK -0.0653 2 C1 0.7600 2.7870 0.0370 C.3 1 UNK -0.0536 3 C2 -0.6520 2.2000 0.1140 C.3 1 UNK -0.0559 4 C3 1.8160 1.7640 -0.3900 C.3 1 UNK -0.0559 5 C4 -1.6980 3.2040 0.6150 C.3 1 UNK -0.0653 6 H 3.9342 1.6436 -0.6809 H 1 UNK 0.0230 7 H1 3.4518 2.7194 0.6087 H 1 UNK 0.0230 8 H2 3.2507 3.2071 -1.0571 H 1 UNK 0.0230 9 H3 0.7569 3.5886 -0.6718 H 1 UNK 0.0265 10 H4 1.0197 3.1206 1.0199 H 1 UNK 0.0265 11 H5 -0.6366 1.3637 0.7813 H 1 UNK 0.0263 12 H6 -0.9331 1.9172 -0.8789 H 1 UNK 0.0263 13 H7 1.7931 0.9354 0.2866 H 1 UNK 0.0263 14 H8 1.5942 1.4431 -1.3864 H 1 UNK 0.0263 15 H9 -1.4498 3.5113 1.6094 H 1 UNK 0.0230 16 H10 -2.6636 2.7431 0.6147 H 1 UNK 0.0230 17 H11 -1.7102 4.0579 -0.0297 H 1 UNK 0.0230 @BOND 1 4 1 1 2 4 2 1 3 2 3 1 4 3 5 1 5 1 6 1 6 1 7 1 7 1 8 1 8 2 9 1 9 2 10 1 10 3 11 1 11 3 12 1 12 4 13 1 13 4 14 1 14 5 15 1 15 5 16 1 16 5 17 1 @MOLECULE FDBF00082 18 17 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.8920 -0.3670 0.3290 C.3 1 UNK -0.0468 2 C1 -3.0950 2.5860 0.7610 C.3 1 UNK -0.0350 3 C2 -3.7510 2.0080 -0.4640 C.2 1 UNK -0.0882 4 C3 -4.1060 0.7310 -0.6730 C.2 1 UNK -0.0910 5 C4 -0.6520 2.2000 0.1140 C.3 1 UNK -0.0650 6 C5 -1.6980 3.2040 0.6150 C.3 1 UNK -0.0525 7 H -4.2575 -1.2901 -0.0699 H 1 UNK 0.0272 8 H1 -4.4190 -0.1346 1.2308 H 1 UNK 0.0272 9 H2 -2.8470 -0.4586 0.5401 H 1 UNK 0.0272 10 H3 -3.0193 1.7984 1.4813 H 1 UNK 0.0307 11 H4 -3.7213 3.4101 1.0320 H 1 UNK 0.0307 12 H5 -3.9506 2.6693 -1.2307 H 1 UNK 0.0569 13 H6 -4.5509 0.4899 -1.5724 H 1 UNK 0.0566 14 H7 0.2980 2.6856 0.0322 H 1 UNK 0.0230 15 H8 -0.9459 1.8274 -0.8450 H 1 UNK 0.0230 16 H9 -0.5784 1.3867 0.8054 H 1 UNK 0.0230 17 H10 -1.7541 4.0148 -0.0809 H 1 UNK 0.0266 18 H11 -1.3890 3.5334 1.5850 H 1 UNK 0.0266 @BOND 1 4 3 2 2 4 1 1 3 3 2 1 4 5 6 1 5 6 2 1 6 1 7 1 7 1 8 1 8 1 9 1 9 2 10 1 10 2 11 1 11 3 12 1 12 4 13 1 13 5 14 1 14 5 15 1 15 5 16 1 16 6 17 1 17 6 18 1 @MOLECULE FDBF00083 19 18 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.8920 -0.3670 0.3290 C.3 1 UNK -0.0166 2 C1 -3.7770 -1.7050 -0.3400 C.2 1 UNK -0.0845 3 C2 -2.6090 -2.2670 -0.6900 C.2 1 UNK -0.0907 4 C3 -1.2730 -1.6260 -0.4550 C.3 1 UNK -0.0468 5 C4 -3.0950 2.5860 0.7610 C.3 1 UNK -0.0468 6 C5 -3.7510 2.0080 -0.4640 C.2 1 UNK -0.0907 7 C6 -4.1060 0.7310 -0.6730 C.2 1 UNK -0.0845 8 H -4.7203 -0.3865 1.0061 H 1 UNK 0.0350 9 H1 -2.9786 -0.1724 0.8513 H 1 UNK 0.0350 10 H2 -4.6460 -2.2234 -0.5429 H 1 UNK 0.0572 11 H3 -2.6314 -3.1923 -1.1465 H 1 UNK 0.0566 12 H4 -1.4111 -0.6784 0.0224 H 1 UNK 0.0272 13 H5 -0.7757 -1.4843 -1.3917 H 1 UNK 0.0272 14 H6 -0.6794 -2.2581 0.1719 H 1 UNK 0.0272 15 H7 -2.9399 3.6354 0.6210 H 1 UNK 0.0272 16 H8 -2.1531 2.1046 0.9219 H 1 UNK 0.0272 17 H9 -3.7257 2.4290 1.6110 H 1 UNK 0.0272 18 H10 -3.9506 2.6693 -1.2307 H 1 UNK 0.0566 19 H11 -4.5509 0.4899 -1.5724 H 1 UNK 0.0572 @BOND 1 3 4 1 2 3 2 2 3 7 6 2 4 7 1 1 5 6 5 1 6 2 1 1 7 1 8 1 8 1 9 1 9 2 10 1 10 3 11 1 11 4 12 1 12 4 13 1 13 4 14 1 14 5 15 1 15 5 16 1 16 5 17 1 17 6 18 1 18 7 19 1 @MOLECULE FDBF00084 22 21 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.5000 -3.9920 0.1110 C.3 1 UNK -0.0376 2 C1 1.8070 -3.5600 -0.5360 C.3 1 UNK -0.0618 3 C2 -3.7770 -1.7050 -0.3400 C.2 1 UNK -0.0907 4 C3 -2.6090 -2.2670 -0.6900 C.2 1 UNK -0.0845 5 C4 -1.2730 -1.6260 -0.4550 C.3 1 UNK -0.0166 6 C5 -0.7330 -1.9590 0.9050 C.2 1 UNK -0.0842 7 C6 0.0570 -3.0130 1.1570 C.2 1 UNK -0.0879 8 C7 -3.8920 -0.3670 0.3290 C.3 1 UNK -0.0468 9 H 0.6374 -4.9502 0.5670 H 1 UNK 0.0305 10 H1 -0.2527 -4.0370 -0.6482 H 1 UNK 0.0305 11 H2 2.5738 -3.5090 0.2086 H 1 UNK 0.0233 12 H3 1.6814 -2.5970 -0.9852 H 1 UNK 0.0233 13 H4 2.0853 -4.2701 -1.2865 H 1 UNK 0.0233 14 H5 -4.6460 -2.2234 -0.5429 H 1 UNK 0.0566 15 H6 -2.6314 -3.1923 -1.1465 H 1 UNK 0.0572 16 H7 -1.3779 -0.5643 -0.5367 H 1 UNK 0.0350 17 H8 -0.5887 -1.9995 -1.1879 H 1 UNK 0.0350 18 H9 -0.9842 -1.3408 1.6923 H 1 UNK 0.0572 19 H10 0.3786 -3.1588 2.1267 H 1 UNK 0.0569 20 H11 -2.9150 0.0451 0.4727 H 1 UNK 0.0272 21 H12 -4.3733 -0.4827 1.2776 H 1 UNK 0.0272 22 H13 -4.4697 0.2909 -0.2861 H 1 UNK 0.0272 @BOND 1 4 5 1 2 4 3 2 3 2 1 1 4 5 6 1 5 3 8 1 6 1 7 1 7 6 7 2 8 1 9 1 9 1 10 1 10 2 11 1 11 2 12 1 12 2 13 1 13 3 14 1 14 4 15 1 15 5 16 1 16 5 17 1 17 6 18 1 18 7 19 1 19 8 20 1 20 8 21 1 21 8 22 1 @MOLECULE FDBF00085 18 17 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.0950 2.5860 0.7610 C.3 1 UNK -0.0350 2 C1 -3.7510 2.0080 -0.4640 C.2 1 UNK -0.0911 3 C2 -4.1060 0.7310 -0.6730 C.2 1 UNK -0.1026 4 C3 0.7600 2.7870 0.0370 C.3 1 UNK -0.0653 5 C4 -0.6520 2.2000 0.1140 C.3 1 UNK -0.0556 6 C5 -1.6980 3.2040 0.6150 C.3 1 UNK -0.0499 7 H -3.0193 1.7984 1.4813 H 1 UNK 0.0307 8 H1 -3.7213 3.4101 1.0320 H 1 UNK 0.0307 9 H2 -3.9506 2.6693 -1.2307 H 1 UNK 0.0566 10 H3 -3.9329 0.0214 0.0560 H 1 UNK 0.0532 11 H4 -4.5521 0.4585 -1.5628 H 1 UNK 0.0532 12 H5 1.4382 2.0393 -0.3177 H 1 UNK 0.0230 13 H6 1.0646 3.1122 1.0098 H 1 UNK 0.0230 14 H7 0.7639 3.6197 -0.6349 H 1 UNK 0.0230 15 H8 -0.6366 1.3637 0.7813 H 1 UNK 0.0263 16 H9 -0.9331 1.9172 -0.8789 H 1 UNK 0.0263 17 H10 -1.7541 4.0148 -0.0809 H 1 UNK 0.0268 18 H11 -1.3890 3.5334 1.5850 H 1 UNK 0.0268 @BOND 1 3 2 2 2 2 1 1 3 4 5 1 4 5 6 1 5 6 1 1 6 1 7 1 7 1 8 1 8 2 9 1 9 3 10 1 10 3 11 1 11 4 12 1 12 4 13 1 13 4 14 1 14 5 15 1 15 5 16 1 16 6 17 1 17 6 18 1 @MOLECULE FDBF00086 20 19 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.2190 2.3800 -0.3790 C.3 1 UNK -0.0653 2 C1 -3.0950 2.5860 0.7610 C.3 1 UNK -0.0653 3 C2 0.7600 2.7870 0.0370 C.3 1 UNK -0.0533 4 C3 -0.6520 2.2000 0.1140 C.3 1 UNK -0.0533 5 C4 1.8160 1.7640 -0.3900 C.3 1 UNK -0.0559 6 C5 -1.6980 3.2040 0.6150 C.3 1 UNK -0.0559 7 H 3.9342 1.6436 -0.6809 H 1 UNK 0.0230 8 H1 3.4518 2.7194 0.6087 H 1 UNK 0.0230 9 H2 3.2507 3.2071 -1.0571 H 1 UNK 0.0230 10 H3 -3.7792 3.3300 1.1120 H 1 UNK 0.0230 11 H4 -3.0562 1.7782 1.4616 H 1 UNK 0.0230 12 H5 -3.4237 2.2189 -0.1888 H 1 UNK 0.0230 13 H6 0.7569 3.5886 -0.6718 H 1 UNK 0.0265 14 H7 1.0197 3.1206 1.0199 H 1 UNK 0.0265 15 H8 -0.6366 1.3637 0.7813 H 1 UNK 0.0265 16 H9 -0.9331 1.9172 -0.8789 H 1 UNK 0.0265 17 H10 1.7931 0.9354 0.2866 H 1 UNK 0.0263 18 H11 1.5942 1.4431 -1.3864 H 1 UNK 0.0263 19 H12 -1.7541 4.0148 -0.0809 H 1 UNK 0.0263 20 H13 -1.3890 3.5334 1.5850 H 1 UNK 0.0263 @BOND 1 5 1 1 2 5 3 1 3 3 4 1 4 4 6 1 5 6 2 1 6 1 7 1 7 1 8 1 8 1 9 1 9 2 10 1 10 2 11 1 11 2 12 1 12 3 13 1 13 3 14 1 14 4 15 1 15 4 16 1 16 5 17 1 17 5 18 1 18 6 19 1 19 6 20 1 @MOLECULE FDBF00087 21 20 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.8920 -0.3670 0.3290 C.3 1 UNK -0.0468 2 C1 -3.0950 2.5860 0.7610 C.3 1 UNK -0.0348 3 C2 -3.7510 2.0080 -0.4640 C.2 1 UNK -0.0882 4 C3 -4.1060 0.7310 -0.6730 C.2 1 UNK -0.0910 5 C4 0.7600 2.7870 0.0370 C.3 1 UNK -0.0653 6 C5 -0.6520 2.2000 0.1140 C.3 1 UNK -0.0556 7 C6 -1.6980 3.2040 0.6150 C.3 1 UNK -0.0499 8 H -4.2575 -1.2901 -0.0699 H 1 UNK 0.0272 9 H1 -4.4190 -0.1346 1.2308 H 1 UNK 0.0272 10 H2 -2.8470 -0.4586 0.5401 H 1 UNK 0.0272 11 H3 -3.0193 1.7984 1.4813 H 1 UNK 0.0307 12 H4 -3.7213 3.4101 1.0320 H 1 UNK 0.0307 13 H5 -3.9506 2.6693 -1.2307 H 1 UNK 0.0569 14 H6 -4.5509 0.4899 -1.5724 H 1 UNK 0.0566 15 H7 1.4382 2.0393 -0.3177 H 1 UNK 0.0230 16 H8 1.0646 3.1122 1.0098 H 1 UNK 0.0230 17 H9 0.7639 3.6197 -0.6349 H 1 UNK 0.0230 18 H10 -0.6366 1.3637 0.7813 H 1 UNK 0.0263 19 H11 -0.9331 1.9172 -0.8789 H 1 UNK 0.0263 20 H12 -1.7541 4.0148 -0.0809 H 1 UNK 0.0268 21 H13 -1.3890 3.5334 1.5850 H 1 UNK 0.0268 @BOND 1 4 3 2 2 4 1 1 3 3 2 1 4 5 6 1 5 6 7 1 6 7 2 1 7 1 8 1 8 1 9 1 9 1 10 1 10 2 11 1 11 2 12 1 12 3 13 1 13 4 14 1 14 5 15 1 15 5 16 1 16 5 17 1 17 6 18 1 18 6 19 1 19 7 20 1 20 7 21 1 @MOLECULE FDBF00088 16 16 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.0490 1.0210 0.7630 C.3 1 UNK -0.0397 2 C1 0.3620 0.5770 0.4530 C.ar 1 UNK -0.0502 3 C2 0.7800 -0.6800 0.8550 C.ar 1 UNK -0.0554 4 C3 2.0830 -1.0890 0.5690 C.ar 1 UNK -0.0199 5 C4 2.9480 -0.2350 -0.1160 C.ar 1 UNK 0.1169 6 C5 2.5100 1.0280 -0.5140 C.ar 1 UNK -0.0199 7 C6 1.2080 1.4370 -0.2280 C.ar 1 UNK -0.0554 8 O 4.2180 -0.6350 -0.3950 O.3 1 UNK -0.5068 9 H -1.2031 2.0098 0.3843 H 1 UNK 0.0278 10 H1 -1.1994 1.0174 1.8224 H 1 UNK 0.0278 11 H2 -1.7434 0.3502 0.3018 H 1 UNK 0.0278 12 H3 0.1352 -1.3075 1.3605 H 1 UNK 0.0621 13 H4 2.4070 -2.0233 0.8642 H 1 UNK 0.0654 14 H5 3.1497 1.6600 -1.0203 H 1 UNK 0.0654 15 H6 0.8782 2.3701 -0.5204 H 1 UNK 0.0621 16 H7 4.7993 -0.0619 -0.8550 H 1 UNK 0.2921 @BOND 1 6 7 ar 2 6 5 ar 3 8 5 1 4 7 2 ar 5 5 4 ar 6 2 1 1 7 2 3 ar 8 4 3 ar 9 1 9 1 10 1 10 1 11 1 11 1 12 3 12 1 13 4 13 1 14 6 14 1 15 7 15 1 16 8 16 1 @MOLECULE FDBF00089 18 17 0 0 0 SMALL GASTEIGER @ATOM 1 C 5.3900 0.0170 -0.3960 C.3 1 UNK -0.0627 2 C1 6.6190 0.9140 -0.5800 C.3 1 UNK -0.0274 3 C2 7.5110 1.0830 0.6680 C.3 1 UNK 0.0603 4 O 8.5800 1.9690 0.3110 O.3 1 UNK -0.3891 5 C3 6.7650 1.7450 1.8270 C.3 1 UNK -0.0363 6 C4 8.1360 -0.2370 1.1240 C.3 1 UNK -0.0363 7 H 4.8438 -0.0325 -1.3148 H 1 UNK 0.0231 8 H1 4.7632 0.4235 0.3701 H 1 UNK 0.0231 9 H2 5.7049 -0.9662 -0.1148 H 1 UNK 0.0231 10 H3 6.2778 1.8842 -0.8751 H 1 UNK 0.0290 11 H4 7.2290 0.4297 -1.3137 H 1 UNK 0.0290 12 H5 9.0838 1.5877 -0.4250 H 1 UNK 0.2101 13 H6 6.3337 2.6658 1.4939 H 1 UNK 0.0257 14 H7 7.4490 1.9401 2.6264 H 1 UNK 0.0257 15 H8 5.9903 1.0923 2.1717 H 1 UNK 0.0257 16 H9 8.6540 -0.6885 0.3038 H 1 UNK 0.0257 17 H10 7.3662 -0.8967 1.4662 H 1 UNK 0.0257 18 H11 8.8249 -0.0490 1.9209 H 1 UNK 0.0257 @BOND 1 2 1 1 2 2 3 1 3 4 3 1 4 3 6 1 5 3 5 1 6 1 7 1 7 1 8 1 8 1 9 1 9 2 10 1 10 2 11 1 11 4 12 1 12 5 13 1 13 5 14 1 14 5 15 1 15 6 16 1 16 6 17 1 17 6 18 1 @MOLECULE FDBF00090 21 20 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.5440 -0.0180 -1.6750 C.3 1 UNK -0.0652 2 C1 5.3900 0.0170 -0.3960 C.3 1 UNK -0.0533 3 C2 6.6190 0.9140 -0.5800 C.3 1 UNK -0.0248 4 C3 7.5110 1.0830 0.6680 C.3 1 UNK 0.0605 5 O 8.5800 1.9690 0.3110 O.3 1 UNK -0.3891 6 C4 6.7650 1.7450 1.8270 C.3 1 UNK -0.0363 7 C5 8.1360 -0.2370 1.1240 C.3 1 UNK -0.0363 8 H 3.6934 -0.6491 -1.5228 H 1 UNK 0.0230 9 H1 5.1329 -0.4016 -2.4818 H 1 UNK 0.0230 10 H2 4.2155 0.9722 -1.9125 H 1 UNK 0.0230 11 H3 5.7125 -0.9759 -0.1616 H 1 UNK 0.0264 12 H4 4.7930 0.4125 0.3990 H 1 UNK 0.0264 13 H5 6.2778 1.8842 -0.8751 H 1 UNK 0.0293 14 H6 7.2290 0.4297 -1.3137 H 1 UNK 0.0293 15 H7 9.0838 1.5877 -0.4250 H 1 UNK 0.2101 16 H8 6.3337 2.6658 1.4939 H 1 UNK 0.0257 17 H9 7.4490 1.9401 2.6264 H 1 UNK 0.0257 18 H10 5.9903 1.0923 2.1717 H 1 UNK 0.0257 19 H11 8.6540 -0.6885 0.3038 H 1 UNK 0.0257 20 H12 7.3662 -0.8967 1.4662 H 1 UNK 0.0257 21 H13 8.8249 -0.0490 1.9209 H 1 UNK 0.0257 @BOND 1 1 2 1 2 3 2 1 3 3 4 1 4 5 4 1 5 4 7 1 6 4 6 1 7 1 8 1 8 1 9 1 9 1 10 1 10 2 11 1 11 2 12 1 12 3 13 1 13 3 14 1 14 5 15 1 15 6 16 1 16 6 17 1 17 6 18 1 18 7 19 1 19 7 20 1 20 7 21 1 @MOLECULE FDBF00091 15 14 0 0 0 SMALL GASTEIGER @ATOM 1 C 6.6190 0.9140 -0.5800 C.3 1 UNK -0.0366 2 C1 7.5110 1.0830 0.6680 C.3 1 UNK 0.0577 3 O 8.5800 1.9690 0.3110 O.3 1 UNK -0.3894 4 C2 6.7650 1.7450 1.8270 C.3 1 UNK -0.0366 5 C3 8.1360 -0.2370 1.1240 C.3 1 UNK -0.0366 6 H 6.2083 1.8627 -0.8560 H 1 UNK 0.0257 7 H1 5.8245 0.2316 -0.3608 H 1 UNK 0.0257 8 H2 7.2057 0.5305 -1.3885 H 1 UNK 0.0257 9 H3 8.2125 2.8171 0.0169 H 1 UNK 0.2101 10 H4 6.3337 2.6658 1.4939 H 1 UNK 0.0257 11 H5 7.4490 1.9401 2.6264 H 1 UNK 0.0257 12 H6 5.9903 1.0923 2.1717 H 1 UNK 0.0257 13 H7 8.6540 -0.6885 0.3038 H 1 UNK 0.0257 14 H8 7.3662 -0.8967 1.4662 H 1 UNK 0.0257 15 H9 8.8249 -0.0490 1.9209 H 1 UNK 0.0257 @BOND 1 1 2 1 2 2 3 1 3 2 4 1 4 2 5 1 5 1 6 1 6 1 7 1 7 1 8 1 8 3 9 1 9 4 10 1 10 4 11 1 11 4 12 1 12 5 13 1 13 5 14 1 14 5 15 1 @MOLECULE FDBF00092 26 26 0 0 0 SMALL GASTEIGER @ATOM 1 C 11.7530 1.0020 0.9330 C.3 1 UNK -0.0286 2 C1 11.1330 -0.1450 0.0580 C.3 1 UNK -0.0267 3 C2 11.9020 -0.3660 -1.2390 C.2 1 UNK -0.0736 4 C3 12.6980 0.5800 -1.7700 C.2 1 UNK -0.0569 5 C4 12.9320 1.9260 -1.1510 C.3 1 UNK 0.0741 6 C5 12.0150 2.2350 0.0380 C.3 1 UNK -0.0178 7 O 12.7490 2.9250 -2.1520 O.3 1 UNK -0.3877 8 C6 13.0760 0.5160 1.5740 C.3 1 UNK -0.0594 9 C7 10.8200 1.4120 2.0930 C.3 1 UNK -0.0594 10 C8 11.7420 -1.7080 -1.8980 C.3 1 UNK -0.0437 11 H 10.1226 0.1132 -0.1813 H 1 UNK 0.0315 12 H1 11.1822 -1.0510 0.6251 H 1 UNK 0.0315 13 H2 13.1774 0.3661 -2.6585 H 1 UNK 0.0597 14 H3 13.9308 1.9207 -0.7673 H 1 UNK 0.0638 15 H4 12.4728 2.9975 0.6329 H 1 UNK 0.0298 16 H5 11.0722 2.5504 -0.3575 H 1 UNK 0.0298 17 H6 11.8341 2.8972 -2.4731 H 1 UNK 0.2102 18 H7 13.7576 0.2197 0.8042 H 1 UNK 0.0235 19 H8 12.8769 -0.3178 2.2144 H 1 UNK 0.0235 20 H9 13.5078 1.3102 2.1464 H 1 UNK 0.0235 21 H10 9.8880 1.7567 1.6963 H 1 UNK 0.0235 22 H11 11.2782 2.1957 2.6593 H 1 UNK 0.0235 23 H12 10.6473 0.5677 2.7272 H 1 UNK 0.0235 24 H13 11.0715 -2.3107 -1.3217 H 1 UNK 0.0274 25 H14 12.6945 -2.1917 -1.9579 H 1 UNK 0.0274 26 H15 11.3461 -1.5766 -2.8833 H 1 UNK 0.0274 @BOND 1 1 2 1 2 1 6 1 3 1 8 1 4 1 9 1 5 2 3 1 6 3 4 2 7 3 10 1 8 4 5 1 9 5 7 1 10 5 6 1 11 2 11 1 12 2 12 1 13 4 13 1 14 5 14 1 15 6 15 1 16 6 16 1 17 7 17 1 18 8 18 1 19 8 19 1 20 8 20 1 21 9 21 1 22 9 22 1 23 9 23 1 24 10 24 1 25 10 25 1 26 10 26 1 @MOLECULE FDBF00093 10 9 0 0 0 SMALL GASTEIGER @ATOM 1 S -0.4130 -0.2310 0.9460 S.3 1 UNK -0.0968 2 S1 0.4170 -0.2260 -0.9330 S.3 1 UNK -0.0968 3 C -1.7150 1.0300 0.7680 C.3 1 UNK -0.0078 4 C1 1.7100 1.0280 -0.7630 C.3 1 UNK -0.0078 5 H -2.2403 1.1335 1.6944 H 1 UNK 0.0349 6 H1 -2.3991 0.7306 0.0016 H 1 UNK 0.0349 7 H2 -1.2706 1.9667 0.5034 H 1 UNK 0.0349 8 H3 2.2307 1.1316 -1.6920 H 1 UNK 0.0349 9 H4 2.3981 0.7296 0.0002 H 1 UNK 0.0349 10 H5 1.2659 1.9644 -0.4966 H 1 UNK 0.0349 @BOND 1 2 4 1 2 2 1 1 3 3 1 1 4 3 5 1 5 3 6 1 6 3 7 1 7 4 8 1 8 4 9 1 9 4 10 1 @MOLECULE FDBF00094 13 12 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.9690 0.5940 -0.1700 C.3 1 UNK 0.0754 2 O 1.5770 1.7040 0.6390 O.3 1 UNK -0.3898 3 C1 3.3810 0.8490 -0.7330 C.3 1 UNK 0.0699 4 O1 3.7720 -0.2460 -1.5600 O.3 1 UNK -0.3925 5 C2 0.9200 0.4000 -1.2720 C.3 1 UNK -0.0368 6 H 2.0158 -0.3088 0.4024 H 1 UNK 0.0613 7 H1 1.5436 2.5056 0.0938 H 1 UNK 0.2099 8 H2 3.3762 1.7486 -1.3122 H 1 UNK 0.0583 9 H3 4.0736 0.9477 0.0766 H 1 UNK 0.0583 10 H4 3.1448 -0.3366 -2.2944 H 1 UNK 0.2095 11 H5 0.8527 1.2907 -1.8611 H 1 UNK 0.0255 12 H6 -0.0310 0.1941 -0.8269 H 1 UNK 0.0255 13 H7 1.2065 -0.4201 -1.8967 H 1 UNK 0.0255 @BOND 1 4 3 1 2 5 1 1 3 3 1 1 4 1 2 1 5 1 6 1 6 2 7 1 7 3 8 1 8 3 9 1 9 4 10 1 10 5 11 1 11 5 12 1 12 5 13 1 @MOLECULE FDBF00095 14 13 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.9540 -0.5760 0.2830 C.3 1 UNK 0.0670 2 O -1.6060 -2.5620 1.5040 O.2 1 UNK -0.2994 3 C1 -1.9080 -1.6760 0.7080 C.2 1 UNK 0.1373 4 O1 -2.6380 1.6000 1.2080 O.2 1 UNK -0.2761 5 C2 -2.4940 1.3600 0.0120 C.2 1 UNK 0.2103 6 N -1.7140 0.3460 -0.5230 N.am 1 UNK -0.3089 7 C3 -3.1600 2.1920 -1.0510 C.3 1 UNK 0.0122 8 H -0.5615 -0.0759 1.1437 H 1 UNK 0.0538 9 H1 -0.1277 -0.9757 -0.2669 H 1 UNK 0.0538 10 H2 -2.8594 -1.6805 0.3082 H 1 UNK 0.1043 11 H3 -1.6775 0.2511 -1.5022 H 1 UNK 0.1491 12 H4 -2.9012 1.8106 -2.0167 H 1 UNK 0.0322 13 H5 -2.8306 3.2067 -0.9683 H 1 UNK 0.0322 14 H6 -4.2216 2.1501 -0.9237 H 1 UNK 0.0322 @BOND 1 7 5 1 2 6 5 am 3 6 1 1 4 5 4 2 5 1 3 1 6 3 2 2 7 1 8 1 8 1 9 1 9 3 10 1 10 6 11 1 11 7 12 1 12 7 13 1 13 7 14 1 @MOLECULE FDBF00096 11 10 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.9540 -0.5760 0.2830 C.3 1 UNK 0.0260 2 O -1.6060 -2.5620 1.5040 O.2 1 UNK -0.3010 3 C1 -1.9080 -1.6760 0.7080 C.2 1 UNK 0.1225 4 C2 0.2770 -1.1430 -0.4380 C.3 1 UNK 0.0506 5 O1 -0.1770 -1.9470 -1.5360 O.3 1 UNK -0.3946 6 H -1.4663 0.0919 -0.3776 H 1 UNK 0.0361 7 H1 -0.6210 -0.0639 1.1615 H 1 UNK 0.0361 8 H2 -2.8594 -1.6805 0.3082 H 1 UNK 0.1027 9 H3 0.8842 -0.3411 -0.8030 H 1 UNK 0.0561 10 H4 0.8604 -1.7343 0.2365 H 1 UNK 0.0561 11 H5 -0.7042 -1.4011 -2.1402 H 1 UNK 0.2094 @BOND 1 5 4 1 2 4 1 1 3 1 3 1 4 3 2 2 5 1 6 1 6 1 7 1 7 3 8 1 8 4 9 1 9 4 10 1 10 5 11 1 @MOLECULE FDBF00097 15 14 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.2530 -0.0880 -0.9980 C.3 1 UNK 0.0705 2 O 2.2520 -0.7910 -1.7480 O.3 1 UNK -0.3925 3 C1 -0.9540 -0.5760 0.2830 C.3 1 UNK 0.0310 4 O1 -1.6060 -2.5620 1.5040 O.2 1 UNK -0.3009 5 C2 -1.9080 -1.6760 0.7080 C.2 1 UNK 0.1228 6 C3 0.2770 -1.1430 -0.4380 C.3 1 UNK 0.0846 7 O2 -0.1770 -1.9470 -1.5360 O.3 1 UNK -0.3891 8 H 0.7295 0.5946 -1.6344 H 1 UNK 0.0583 9 H1 1.6993 0.4753 -0.2053 H 1 UNK 0.0583 10 H2 1.8272 -1.2943 -2.4601 H 1 UNK 0.2095 11 H3 -1.4663 0.0919 -0.3776 H 1 UNK 0.0365 12 H4 -0.6210 -0.0639 1.1615 H 1 UNK 0.0365 13 H5 -2.8594 -1.6805 0.3082 H 1 UNK 0.1027 14 H6 0.8209 -1.6950 0.2998 H 1 UNK 0.0620 15 H7 -0.6603 -1.3902 -2.1663 H 1 UNK 0.2099 @BOND 1 2 1 1 2 7 6 1 3 1 6 1 4 6 3 1 5 3 5 1 6 5 4 2 7 1 8 1 8 1 9 1 9 2 10 1 10 3 11 1 11 3 12 1 12 5 13 1 13 6 14 1 14 7 15 1 @MOLECULE FDBF00098 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.9540 -0.5760 0.2830 C.3 1 UNK -0.0091 2 O -1.6060 -2.5620 1.5040 O.2 1 UNK -0.3013 3 C1 -1.9080 -1.6760 0.7080 C.2 1 UNK 0.1172 4 H -1.4442 0.0719 -0.4133 H 1 UNK 0.0303 5 H1 -0.0924 -1.0102 -0.1795 H 1 UNK 0.0303 6 H2 -0.6525 -0.0138 1.1420 H 1 UNK 0.0303 7 H3 -2.8594 -1.6805 0.3082 H 1 UNK 0.1023 @BOND 1 1 3 1 2 2 3 2 3 1 4 1 4 1 5 1 5 1 6 1 6 3 7 1 @MOLECULE FDBF00099 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.2830 0.7850 -0.5580 C.3 1 UNK -0.0564 2 S -1.7510 -1.5090 -2.1180 S.3 1 UNK -0.1785 3 C1 -1.5870 0.3010 -1.9780 C.3 1 UNK -0.0122 4 H -1.2012 1.8519 -0.5547 H 1 UNK 0.0237 5 H1 -0.3614 0.3556 -0.2245 H 1 UNK 0.0237 6 H2 -2.0738 0.4858 0.0977 H 1 UNK 0.0237 7 H3 -2.0192 -1.8414 -3.4092 H 1 UNK 0.1016 8 H4 -2.5046 0.7488 -2.2980 H 1 UNK 0.0371 9 H5 -0.7570 0.5873 -2.5896 H 1 UNK 0.0371 @BOND 1 2 3 1 2 3 1 1 3 1 4 1 4 1 5 1 5 1 6 1 6 2 7 1 7 3 8 1 8 3 9 1 @MOLECULE FDBF00100 11 10 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.9630 0.7540 -0.0510 O.3 1 UNK -0.4671 2 C 0.3000 1.8460 0.4340 C.2 1 UNK 0.2942 3 O1 -0.0110 2.0370 1.6020 O.2 1 UNK -0.2546 4 C1 1.3100 -0.2380 0.9220 C.3 1 UNK 0.0894 5 C2 0.1670 -1.2420 1.0260 C.3 1 UNK -0.0306 6 H 0.0377 2.5760 -0.2467 H 1 UNK 0.1511 7 H1 1.4667 0.2288 1.8720 H 1 UNK 0.0694 8 H2 2.2089 -0.7383 0.6278 H 1 UNK 0.0694 9 H3 -0.7278 -0.7345 1.3204 H 1 UNK 0.0262 10 H4 0.4112 -1.9862 1.7550 H 1 UNK 0.0262 11 H5 0.0156 -1.7098 0.0756 H 1 UNK 0.0262 @BOND 1 1 2 1 2 1 4 1 3 2 3 2 4 4 5 1 5 2 6 1 6 4 7 1 7 4 8 1 8 5 9 1 9 5 10 1 10 5 11 1 @MOLECULE FDBF00101 11 10 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.9630 0.7540 -0.0510 O.3 1 UNK -0.4681 2 C 0.3000 1.8460 0.4340 C.2 1 UNK 0.3037 3 O1 -0.0110 2.0370 1.6020 O.2 1 UNK -0.2512 4 C1 1.3100 -0.2380 0.9220 C.3 1 UNK 0.0816 5 C2 0.0090 2.7890 -0.7110 C.3 1 UNK 0.0332 6 H 1.8221 -1.0452 0.4414 H 1 UNK 0.0661 7 H1 0.4203 -0.6071 1.3879 H 1 UNK 0.0661 8 H2 1.9468 0.1972 1.6636 H 1 UNK 0.0661 9 H3 0.3913 2.3745 -1.6204 H 1 UNK 0.0342 10 H4 0.4781 3.7324 -0.5241 H 1 UNK 0.0342 11 H5 -1.0483 2.9276 -0.7990 H 1 UNK 0.0342 @BOND 1 5 2 1 2 1 2 1 3 1 4 1 4 2 3 2 5 4 6 1 6 4 7 1 7 4 8 1 8 5 9 1 9 5 10 1 10 5 11 1 @MOLECULE FDBF00102 14 13 0 0 0 SMALL GASTEIGER @ATOM 1 C 5.8120 0.7870 -0.0990 C.3 1 UNK 0.0421 2 C1 7.2050 0.3530 -0.5190 C.3 1 UNK -0.0552 3 O 3.6210 0.0790 0.3630 O.3 1 UNK -0.4679 4 C2 4.8490 -0.3760 -0.0360 C.2 1 UNK 0.3065 5 O1 5.1280 -1.5370 -0.3030 O.2 1 UNK -0.2509 6 C3 2.6000 -0.9080 0.4690 C.3 1 UNK 0.0817 7 H 5.4450 1.5009 -0.8066 H 1 UNK 0.0375 8 H1 5.8805 1.2115 0.8808 H 1 UNK 0.0375 9 H2 7.1647 -0.0762 -1.4983 H 1 UNK 0.0235 10 H3 7.5764 -0.3731 0.1737 H 1 UNK 0.0235 11 H4 7.8556 1.2024 -0.5284 H 1 UNK 0.0235 12 H5 1.6885 -0.4457 0.7858 H 1 UNK 0.0661 13 H6 2.8921 -1.6479 1.1846 H 1 UNK 0.0661 14 H7 2.4522 -1.3720 -0.4837 H 1 UNK 0.0661 @BOND 1 2 1 1 2 5 4 2 3 1 4 1 4 4 3 1 5 3 6 1 6 1 7 1 7 1 8 1 8 2 9 1 9 2 10 1 10 2 11 1 11 6 12 1 12 6 13 1 13 6 14 1 @MOLECULE FDBF00103 14 13 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.9630 0.7540 -0.0510 O.3 1 UNK -0.4651 2 C 0.3000 1.8460 0.4340 C.2 1 UNK 0.3039 3 O1 -0.0110 2.0370 1.6020 O.2 1 UNK -0.2512 4 C1 1.3100 -0.2380 0.9220 C.3 1 UNK 0.0896 5 C2 0.0090 2.7890 -0.7110 C.3 1 UNK 0.0332 6 C3 0.1670 -1.2420 1.0260 C.3 1 UNK -0.0306 7 H 1.4667 0.2288 1.8720 H 1 UNK 0.0694 8 H1 2.2089 -0.7383 0.6278 H 1 UNK 0.0694 9 H2 0.3913 2.3745 -1.6204 H 1 UNK 0.0342 10 H3 0.4781 3.7324 -0.5241 H 1 UNK 0.0342 11 H4 -1.0483 2.9276 -0.7990 H 1 UNK 0.0342 12 H5 -0.7278 -0.7345 1.3204 H 1 UNK 0.0262 13 H6 0.4112 -1.9862 1.7550 H 1 UNK 0.0262 14 H7 0.0156 -1.7098 0.0756 H 1 UNK 0.0262 @BOND 1 5 2 1 2 1 2 1 3 1 4 1 4 2 3 2 5 4 6 1 6 4 7 1 7 4 8 1 8 5 9 1 9 5 10 1 10 5 11 1 11 6 12 1 12 6 13 1 13 6 14 1 @MOLECULE FDBF00104 17 16 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.9630 0.7540 -0.0510 O.3 1 UNK -0.4679 2 C 0.3000 1.8460 0.4340 C.2 1 UNK 0.3068 3 O1 -0.0110 2.0370 1.6020 O.2 1 UNK -0.2509 4 C1 1.3100 -0.2380 0.9220 C.3 1 UNK 0.0817 5 C2 0.0090 2.7890 -0.7110 C.3 1 UNK 0.0447 6 C3 -0.7560 4.0270 -0.2510 C.3 1 UNK -0.0458 7 C4 -1.0150 4.9830 -1.4050 C.3 1 UNK -0.0648 8 H 1.8221 -1.0452 0.4414 H 1 UNK 0.0661 9 H1 0.4203 -0.6071 1.3879 H 1 UNK 0.0661 10 H2 1.9468 0.1972 1.6636 H 1 UNK 0.0661 11 H3 0.9354 3.0979 -1.1482 H 1 UNK 0.0377 12 H4 -0.5995 2.2691 -1.4212 H 1 UNK 0.0377 13 H5 -1.6935 3.7218 0.1648 H 1 UNK 0.0268 14 H6 -0.1628 4.5359 0.4798 H 1 UNK 0.0268 15 H7 -1.6080 4.4924 -2.1483 H 1 UNK 0.0230 16 H8 -0.0825 5.2845 -1.8345 H 1 UNK 0.0230 17 H9 -1.5367 5.8447 -1.0441 H 1 UNK 0.0230 @BOND 1 7 6 1 2 5 6 1 3 5 2 1 4 1 2 1 5 1 4 1 6 2 3 2 7 4 8 1 8 4 9 1 9 4 10 1 10 5 11 1 11 5 12 1 12 6 13 1 13 6 14 1 14 7 15 1 15 7 16 1 16 7 17 1 @MOLECULE FDBF00105 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.9630 0.7540 -0.0510 O.3 1 UNK -0.4701 2 C 0.3000 1.8460 0.4340 C.2 1 UNK 0.2940 3 O1 -0.0110 2.0370 1.6020 O.2 1 UNK -0.2546 4 C1 1.3100 -0.2380 0.9220 C.3 1 UNK 0.0814 5 H 0.0377 2.5760 -0.2467 H 1 UNK 0.1511 6 H1 1.8221 -1.0452 0.4414 H 1 UNK 0.0661 7 H2 0.4203 -0.6071 1.3879 H 1 UNK 0.0661 8 H3 1.9468 0.1972 1.6636 H 1 UNK 0.0661 @BOND 1 1 4 1 2 1 2 1 3 2 3 2 4 2 5 1 5 4 6 1 6 4 7 1 7 4 8 1 @MOLECULE FDBF00106 17 17 0 0 0 SMALL GASTEIGER @ATOM 1 N 1.1180 -1.8550 0.1620 N.ar 1 UNK -0.2565 2 C 1.7220 -0.6620 -0.0360 C.ar 1 UNK 0.0801 3 C1 1.0480 0.5470 -0.1020 C.ar 1 UNK 0.1479 4 C2 -0.3350 0.5300 0.0450 C.ar 1 UNK 0.0588 5 C3 -0.9920 -0.6780 0.2500 C.ar 1 UNK -0.0298 6 C4 -0.2260 -1.8330 0.3000 C.ar 1 UNK 0.0288 7 O 1.7190 1.7120 -0.3030 O.3 1 UNK -0.5043 8 O1 -0.6230 2.8600 0.3350 O.2 1 UNK -0.2956 9 C5 -1.0900 1.7760 -0.0170 C.2 1 UNK 0.1538 10 C6 3.2070 -0.7010 -0.1860 C.3 1 UNK -0.0188 11 H -2.0173 -0.7141 0.3614 H 1 UNK 0.0641 12 H1 -0.7122 -2.7305 0.4519 H 1 UNK 0.0830 13 H2 2.6509 1.7052 -0.4000 H 1 UNK 0.2922 14 H3 -2.0588 1.7483 -0.3716 H 1 UNK 0.1083 15 H4 3.5470 -1.7125 -0.1075 H 1 UNK 0.0294 16 H5 3.6589 -0.1120 0.5846 H 1 UNK 0.0294 17 H6 3.4793 -0.3064 -1.1426 H 1 UNK 0.0294 @BOND 1 1 2 ar 2 1 6 ar 3 2 3 ar 4 2 10 1 5 3 7 1 6 3 4 ar 7 4 5 ar 8 4 9 1 9 5 6 ar 10 8 9 2 11 5 11 1 12 6 12 1 13 7 13 1 14 9 14 1 15 10 15 1 16 10 16 1 17 10 17 1 @MOLECULE FDBF00107 13 12 0 0 0 SMALL GASTEIGER @ATOM 1 N -0.5500 0.5170 -0.3700 N.4 1 UNK 0.2289 2 C -0.7950 1.9370 -0.1270 C.3 1 UNK -0.0445 3 C1 0.7510 0.1850 -0.9470 C.3 1 UNK 0.0066 4 O 2.9550 -0.4390 -0.2970 O.co2 1 UNK -0.5444 5 C2 1.7340 -0.0640 0.1610 C.2 1 UNK 0.0862 6 O1 1.4660 0.0440 1.3510 O.co2 1 UNK -0.5444 7 H -0.6305 0.0286 0.5218 H 1 UNK 0.2014 8 H1 -1.2413 0.2316 -1.0636 H 1 UNK 0.2014 9 H2 -0.0968 2.3005 0.5978 H 1 UNK 0.0777 10 H3 -1.7914 2.0693 0.2399 H 1 UNK 0.0777 11 H4 -0.6762 2.4809 -1.0408 H 1 UNK 0.0777 12 H5 1.0923 0.9989 -1.5520 H 1 UNK 0.0878 13 H6 0.6621 -0.6927 -1.5525 H 1 UNK 0.0878 @BOND 1 3 1 1 2 3 5 1 3 1 2 1 4 4 5 ar 5 5 6 ar 6 1 7 1 7 1 8 1 8 2 9 1 9 2 10 1 10 2 11 1 11 3 12 1 12 3 13 1 @MOLECULE FDBF00108 15 15 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.4220 0.3110 -1.3830 C.3 1 UNK 0.0120 2 S 1.9480 -1.4030 1.1960 S.2 1 UNK -0.0856 3 C1 2.7050 -0.0310 0.4860 C.ar 1 UNK -0.0039 4 C2 1.8550 0.5580 -0.4190 C.ar 1 UNK 0.0223 5 N 0.6650 -0.1070 -0.4940 N.ar 1 UNK -0.3476 6 C3 0.5290 -1.1530 0.2740 C.ar 1 UNK 0.0424 7 C4 2.0650 1.7460 -1.2600 C.3 1 UNK -0.0238 8 H -0.1225 1.1820 -1.9275 H 1 UNK 0.0456 9 H1 -1.2919 0.5354 -0.8017 H 1 UNK 0.0456 10 H2 -0.6455 -0.4791 -2.0690 H 1 UNK 0.0456 11 H3 3.6569 0.3007 0.7071 H 1 UNK 0.0711 12 H4 -0.3148 -1.7454 0.3188 H 1 UNK 0.0887 13 H5 1.1903 1.9245 -1.8499 H 1 UNK 0.0292 14 H6 2.9030 1.5828 -1.9050 H 1 UNK 0.0292 15 H7 2.2544 2.5951 -0.6370 H 1 UNK 0.0292 @BOND 1 1 5 1 2 7 4 1 3 5 4 ar 4 5 6 ar 5 4 3 ar 6 6 2 ar 7 3 2 ar 8 1 8 1 9 1 9 1 10 1 10 1 11 3 11 1 12 6 12 1 13 7 13 1 14 7 14 1 15 7 15 1 @MOLECULE FDBF00109 18 18 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.4220 0.3110 -1.3830 C.3 1 UNK -0.0350 2 N -2.1230 -2.0010 -1.2940 N.pl3 1 UNK -0.3428 3 N1 -3.7200 -0.8640 0.0400 N.ar 1 UNK -0.2178 4 C1 -2.5410 -0.8300 -0.6150 C.ar 1 UNK 0.1225 5 C2 -1.7200 0.2790 -0.6600 C.ar 1 UNK 0.0072 6 C3 -2.1790 1.3890 0.0190 C.ar 1 UNK 0.0358 7 N2 -3.3470 1.4250 0.6940 N.ar 1 UNK -0.2402 8 C4 -4.0570 0.2810 0.6640 C.ar 1 UNK 0.1280 9 C5 -5.3540 0.2830 1.3990 C.3 1 UNK -0.0046 10 H -0.2457 -0.6395 -1.8417 H 1 UNK 0.0279 11 H1 0.3661 0.5251 -0.6917 H 1 UNK 0.0279 12 H2 -0.4519 1.0704 -2.1362 H 1 UNK 0.0279 13 H3 -1.2676 -2.0086 -1.7814 H 1 UNK 0.1437 14 H4 -2.6879 -2.8072 -1.2785 H 1 UNK 0.1437 15 H5 -1.5958 2.2403 0.0102 H 1 UNK 0.0834 16 H6 -5.8207 -0.6749 1.3015 H 1 UNK 0.0308 17 H7 -5.9950 1.0354 0.9892 H 1 UNK 0.0308 18 H8 -5.1772 0.4900 2.4338 H 1 UNK 0.0308 @BOND 1 1 5 1 2 2 4 1 3 5 4 ar 4 5 6 ar 5 4 3 ar 6 6 7 ar 7 3 8 ar 8 8 7 ar 9 8 9 1 10 1 10 1 11 1 11 1 12 1 12 1 13 2 13 1 14 2 14 1 15 6 15 1 16 9 16 1 17 9 17 1 18 9 18 1 @MOLECULE FDBF00110 14 14 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.0760 0.3460 0.8840 C.3 1 UNK -0.0317 2 S 1.9480 -1.4030 1.1960 S.2 1 UNK -0.0804 3 C1 2.7050 -0.0310 0.4860 C.ar 1 UNK 0.0091 4 C2 1.8550 0.5580 -0.4190 C.ar 1 UNK 0.0482 5 N 0.6650 -0.1070 -0.4940 N.ar 1 UNK -0.2524 6 C3 0.5290 -1.1530 0.2740 C.ar 1 UNK 0.0652 7 C4 2.0650 1.7460 -1.2600 C.3 1 UNK -0.0216 8 H 4.3779 1.2176 0.3417 H 1 UNK 0.0283 9 H1 4.7452 -0.4598 0.6653 H 1 UNK 0.0283 10 H2 4.0984 0.5534 1.9335 H 1 UNK 0.0283 11 H3 -0.3148 -1.7454 0.3188 H 1 UNK 0.0907 12 H4 1.1903 1.9245 -1.8499 H 1 UNK 0.0293 13 H5 2.9030 1.5828 -1.9050 H 1 UNK 0.0293 14 H6 2.2544 2.5951 -0.6370 H 1 UNK 0.0293 @BOND 1 7 4 1 2 5 4 ar 3 5 6 ar 4 4 3 ar 5 6 2 ar 6 3 1 1 7 3 2 ar 8 1 8 1 9 1 9 1 10 1 10 1 11 6 11 1 12 7 12 1 13 7 13 1 14 7 14 1 @MOLECULE FDBF00111 18 18 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.4220 0.3110 -1.3830 C.3 1 UNK 0.0121 2 C1 4.0760 0.3460 0.8840 C.3 1 UNK -0.0317 3 S 1.9480 -1.4030 1.1960 S.2 1 UNK -0.0824 4 C2 2.7050 -0.0310 0.4860 C.ar 1 UNK 0.0071 5 C3 1.8550 0.5580 -0.4190 C.ar 1 UNK 0.0252 6 N 0.6650 -0.1070 -0.4940 N.ar 1 UNK -0.3473 7 C4 0.5290 -1.1530 0.2740 C.ar 1 UNK 0.0426 8 C5 2.0650 1.7460 -1.2600 C.3 1 UNK -0.0235 9 H -0.1225 1.1820 -1.9275 H 1 UNK 0.0456 10 H1 -1.2919 0.5354 -0.8017 H 1 UNK 0.0456 11 H2 -0.6455 -0.4791 -2.0690 H 1 UNK 0.0456 12 H3 4.3779 1.2176 0.3417 H 1 UNK 0.0283 13 H4 4.7452 -0.4598 0.6653 H 1 UNK 0.0283 14 H5 4.0984 0.5534 1.9335 H 1 UNK 0.0283 15 H6 -0.3148 -1.7454 0.3188 H 1 UNK 0.0887 16 H7 1.1903 1.9245 -1.8499 H 1 UNK 0.0292 17 H8 2.9030 1.5828 -1.9050 H 1 UNK 0.0292 18 H9 2.2544 2.5951 -0.6370 H 1 UNK 0.0292 @BOND 1 1 6 1 2 8 5 1 3 6 5 ar 4 6 7 ar 5 5 4 ar 6 7 3 ar 7 4 2 1 8 4 3 ar 9 1 9 1 10 1 10 1 11 1 11 1 12 2 12 1 13 2 13 1 14 2 14 1 15 7 15 1 16 8 16 1 17 8 17 1 18 8 18 1 @MOLECULE FDBF00112 22 22 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.4220 0.3110 -1.3830 C.3 1 UNK 0.0121 2 C1 4.0760 0.3460 0.8840 C.3 1 UNK 0.0035 3 S 1.9480 -1.4030 1.1960 S.2 1 UNK -0.0821 4 C2 2.7050 -0.0310 0.4860 C.ar 1 UNK 0.0123 5 C3 1.8550 0.5580 -0.4190 C.ar 1 UNK 0.0255 6 N 0.6650 -0.1070 -0.4940 N.ar 1 UNK -0.3473 7 C4 0.5290 -1.1530 0.2740 C.ar 1 UNK 0.0427 8 C5 2.0650 1.7460 -1.2600 C.3 1 UNK -0.0235 9 C6 5.1630 -0.3200 0.0210 C.3 1 UNK 0.0487 10 O 6.4560 0.0910 0.4470 O.3 1 UNK -0.3947 11 H -0.1225 1.1820 -1.9275 H 1 UNK 0.0456 12 H1 -1.2919 0.5354 -0.8017 H 1 UNK 0.0456 13 H2 -0.6455 -0.4791 -2.0690 H 1 UNK 0.0456 14 H3 4.1756 1.4078 0.7966 H 1 UNK 0.0341 15 H4 4.2187 0.0102 1.8899 H 1 UNK 0.0341 16 H5 -0.3148 -1.7454 0.3188 H 1 UNK 0.0887 17 H6 1.1903 1.9245 -1.8499 H 1 UNK 0.0292 18 H7 2.9030 1.5828 -1.9050 H 1 UNK 0.0292 19 H8 2.2544 2.5951 -0.6370 H 1 UNK 0.0292 20 H9 5.0832 -1.3831 0.1123 H 1 UNK 0.0560 21 H10 5.0243 -0.0267 -0.9986 H 1 UNK 0.0560 22 H11 6.5904 -0.1711 1.3712 H 1 UNK 0.2094 @BOND 1 1 6 1 2 8 5 1 3 6 5 ar 4 6 7 ar 5 5 4 ar 6 9 10 1 7 9 2 1 8 7 3 ar 9 4 2 1 10 4 3 ar 11 1 11 1 12 1 12 1 13 1 13 1 14 2 14 1 15 2 15 1 16 7 16 1 17 8 17 1 18 8 18 1 19 8 19 1 20 9 20 1 21 9 21 1 22 10 22 1 @MOLECULE FDBF00113 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 S 1.9480 -1.4030 1.1960 S.2 1 UNK -0.0836 2 C 2.7050 -0.0310 0.4860 C.ar 1 UNK -0.0019 3 C1 1.8550 0.5580 -0.4190 C.ar 1 UNK 0.0453 4 N 0.6650 -0.1070 -0.4940 N.ar 1 UNK -0.2526 5 C2 0.5290 -1.1530 0.2740 C.ar 1 UNK 0.0650 6 C3 2.0650 1.7460 -1.2600 C.3 1 UNK -0.0218 7 H 3.6569 0.3007 0.7071 H 1 UNK 0.0712 8 H1 -0.3148 -1.7454 0.3188 H 1 UNK 0.0907 9 H2 3.0422 2.1427 -1.0793 H 1 UNK 0.0293 10 H3 1.3299 2.4861 -1.0218 H 1 UNK 0.0293 11 H4 1.9757 1.4735 -2.2909 H 1 UNK 0.0293 @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 2 7 1 8 5 8 1 9 6 9 1 10 6 10 1 11 6 11 1 @MOLECULE FDBF00114 15 15 0 0 0 SMALL GASTEIGER @ATOM 1 N -2.1230 -2.0010 -1.2940 N.pl3 1 UNK -0.3430 2 N1 -3.7200 -0.8640 0.0400 N.ar 1 UNK -0.2181 3 C -2.5410 -0.8300 -0.6150 C.ar 1 UNK 0.1196 4 C1 -1.7200 0.2790 -0.6600 C.ar 1 UNK -0.0039 5 C2 -2.1790 1.3890 0.0190 C.ar 1 UNK 0.0329 6 N2 -3.3470 1.4250 0.6940 N.ar 1 UNK -0.2405 7 C3 -4.0570 0.2810 0.6640 C.ar 1 UNK 0.1280 8 C4 -5.3540 0.2830 1.3990 C.3 1 UNK -0.0046 9 H -2.6882 -2.8069 -1.2791 H 1 UNK 0.1437 10 H1 -1.2673 -2.0088 -1.7808 H 1 UNK 0.1437 11 H2 -0.8218 0.2779 -1.1682 H 1 UNK 0.0667 12 H3 -1.5958 2.2403 0.0102 H 1 UNK 0.0831 13 H4 -5.8207 -0.6749 1.3015 H 1 UNK 0.0308 14 H5 -5.9950 1.0354 0.9892 H 1 UNK 0.0308 15 H6 -5.1772 0.4900 2.4338 H 1 UNK 0.0308 @BOND 1 1 3 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 8 1 9 1 9 1 10 1 10 1 11 4 11 1 12 5 12 1 13 8 13 1 14 8 14 1 15 8 15 1 @MOLECULE FDBF00115 17 16 0 0 0 SMALL GASTEIGER @ATOM 1 C 7.7250 -1.1770 0.3660 C.3 1 UNK -0.0470 2 C1 8.1060 0.3090 0.3500 C.3 1 UNK -0.0627 3 C2 8.8690 -1.9850 -0.2640 C.3 1 UNK -0.0627 4 C3 6.3710 -1.4430 -0.3520 C.3 1 UNK -0.0536 5 C4 5.9880 -2.9280 -0.3500 C.3 1 UNK -0.0650 6 H 7.5839 -1.4889 1.3797 H 1 UNK 0.0295 7 H1 8.2492 0.6296 -0.6607 H 1 UNK 0.0232 8 H2 9.0122 0.4508 0.9009 H 1 UNK 0.0232 9 H3 7.3223 0.8830 0.7987 H 1 UNK 0.0232 10 H4 9.0100 -1.6729 -1.2777 H 1 UNK 0.0232 11 H5 8.6243 -3.0264 -0.2422 H 1 UNK 0.0232 12 H6 9.7698 -1.8186 0.2889 H 1 UNK 0.0232 13 H7 5.6032 -0.8898 0.1473 H 1 UNK 0.0265 14 H8 6.4772 -1.1356 -1.3714 H 1 UNK 0.0265 15 H9 5.8742 -3.2656 0.6589 H 1 UNK 0.0230 16 H10 6.7570 -3.4953 -0.8314 H 1 UNK 0.0230 17 H11 5.0656 -3.0591 -0.8762 H 1 UNK 0.0230 @BOND 1 4 5 1 2 4 1 1 3 3 1 1 4 2 1 1 5 1 6 1 6 2 7 1 7 2 8 1 8 2 9 1 9 3 10 1 10 3 11 1 11 3 12 1 12 4 13 1 13 4 14 1 14 5 15 1 15 5 16 1 16 5 17 1 @MOLECULE FDBF00116 18 17 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.3700 1.0140 0.2900 C.3 1 UNK -0.0376 2 C1 3.6800 2.5130 0.2830 C.3 1 UNK -0.0618 3 C2 6.3710 -1.4430 -0.3520 C.3 1 UNK -0.0376 4 C3 5.9880 -2.9280 -0.3500 C.3 1 UNK -0.0618 5 C4 4.5040 0.2490 -0.3500 C.2 1 UNK -0.0882 6 C5 5.2430 -0.6670 0.2940 C.2 1 UNK -0.0882 7 H 3.2446 0.6828 1.2997 H 1 UNK 0.0305 8 H1 2.4714 0.8386 -0.2638 H 1 UNK 0.0305 9 H2 4.5781 2.6941 0.8357 H 1 UNK 0.0233 10 H3 2.8698 3.0469 0.7341 H 1 UNK 0.0233 11 H4 3.8087 2.8459 -0.7257 H 1 UNK 0.0233 12 H5 6.5138 -1.1064 -1.3576 H 1 UNK 0.0305 13 H6 7.2819 -1.2938 0.1892 H 1 UNK 0.0305 14 H7 5.0764 -3.0620 -0.8941 H 1 UNK 0.0233 15 H8 5.8538 -3.2604 0.6582 H 1 UNK 0.0233 16 H9 6.7666 -3.4978 -0.8127 H 1 UNK 0.0233 17 H10 4.7231 0.4420 -1.3398 H 1 UNK 0.0569 18 H11 5.0304 -0.8533 1.2865 H 1 UNK 0.0569 @BOND 1 3 4 1 2 3 6 1 3 5 1 1 4 5 6 2 5 2 1 1 6 1 7 1 7 1 8 1 8 2 9 1 9 2 10 1 10 2 11 1 11 3 12 1 12 3 13 1 13 4 14 1 14 4 15 1 15 4 16 1 16 5 17 1 17 6 18 1 @MOLECULE FDBF00117 21 20 0 0 0 SMALL GASTEIGER @ATOM 1 C 7.7250 -1.1770 0.3660 C.3 1 UNK -0.0407 2 C1 8.1060 0.3090 0.3500 C.3 1 UNK -0.0621 3 C2 8.8690 -1.9850 -0.2640 C.3 1 UNK -0.0621 4 C3 6.3710 -1.4430 -0.3520 C.3 1 UNK -0.0237 5 C4 5.9880 -2.9280 -0.3500 C.3 1 UNK -0.0587 6 C5 4.5040 0.2490 -0.3500 C.2 1 UNK -0.1024 7 C6 5.2430 -0.6670 0.2940 C.2 1 UNK -0.0880 8 H 7.5839 -1.4889 1.3797 H 1 UNK 0.0301 9 H1 8.2492 0.6296 -0.6607 H 1 UNK 0.0233 10 H2 9.0122 0.4508 0.9009 H 1 UNK 0.0233 11 H3 7.3223 0.8830 0.7987 H 1 UNK 0.0233 12 H4 9.0100 -1.6729 -1.2777 H 1 UNK 0.0233 13 H5 8.6243 -3.0264 -0.2422 H 1 UNK 0.0233 14 H6 9.7698 -1.8186 0.2889 H 1 UNK 0.0233 15 H7 6.5122 -1.1197 -1.3622 H 1 UNK 0.0343 16 H8 5.8451 -3.2581 0.6577 H 1 UNK 0.0235 17 H9 6.7705 -3.4988 -0.8048 H 1 UNK 0.0235 18 H10 5.0811 -3.0632 -0.9016 H 1 UNK 0.0235 19 H11 3.7478 0.7446 0.1476 H 1 UNK 0.0532 20 H12 4.6917 0.4581 -1.3430 H 1 UNK 0.0532 21 H13 5.0304 -0.8533 1.2865 H 1 UNK 0.0569 @BOND 1 4 5 1 2 4 7 1 3 4 1 1 4 6 7 2 5 3 1 1 6 2 1 1 7 1 8 1 8 2 9 1 9 2 10 1 10 2 11 1 11 3 12 1 12 3 13 1 13 3 14 1 14 4 15 1 15 5 16 1 16 5 17 1 17 5 18 1 18 6 19 1 19 6 20 1 20 7 21 1 @MOLECULE FDBF00118 27 26 0 0 0 SMALL GASTEIGER @ATOM 1 C 7.7250 -1.1770 0.3660 C.3 1 UNK -0.0407 2 C1 8.1060 0.3090 0.3500 C.3 1 UNK -0.0621 3 C2 8.8690 -1.9850 -0.2640 C.3 1 UNK -0.0621 4 C3 3.3700 1.0140 0.2900 C.3 1 UNK -0.0376 5 C4 3.6800 2.5130 0.2830 C.3 1 UNK -0.0618 6 C5 6.3710 -1.4430 -0.3520 C.3 1 UNK -0.0234 7 C6 5.9880 -2.9280 -0.3500 C.3 1 UNK -0.0587 8 C7 4.5040 0.2490 -0.3500 C.2 1 UNK -0.0879 9 C8 5.2430 -0.6670 0.2940 C.2 1 UNK -0.0849 10 H 7.5839 -1.4889 1.3797 H 1 UNK 0.0301 11 H1 8.2492 0.6296 -0.6607 H 1 UNK 0.0233 12 H2 9.0122 0.4508 0.9009 H 1 UNK 0.0233 13 H3 7.3223 0.8830 0.7987 H 1 UNK 0.0233 14 H4 9.0100 -1.6729 -1.2777 H 1 UNK 0.0233 15 H5 8.6243 -3.0264 -0.2422 H 1 UNK 0.0233 16 H6 9.7698 -1.8186 0.2889 H 1 UNK 0.0233 17 H7 3.2446 0.6828 1.2997 H 1 UNK 0.0305 18 H8 2.4714 0.8386 -0.2638 H 1 UNK 0.0305 19 H9 4.5781 2.6941 0.8357 H 1 UNK 0.0233 20 H10 2.8698 3.0469 0.7341 H 1 UNK 0.0233 21 H11 3.8087 2.8459 -0.7257 H 1 UNK 0.0233 22 H12 6.5122 -1.1197 -1.3622 H 1 UNK 0.0343 23 H13 5.8451 -3.2581 0.6577 H 1 UNK 0.0235 24 H14 6.7705 -3.4988 -0.8048 H 1 UNK 0.0235 25 H15 5.0811 -3.0632 -0.9016 H 1 UNK 0.0235 26 H16 4.7231 0.4420 -1.3398 H 1 UNK 0.0569 27 H17 5.0304 -0.8533 1.2865 H 1 UNK 0.0572 @BOND 1 6 7 1 2 6 9 1 3 6 1 1 4 8 4 1 5 8 9 2 6 3 1 1 7 5 4 1 8 2 1 1 9 1 10 1 10 2 11 1 11 2 12 1 12 2 13 1 13 3 14 1 14 3 15 1 15 3 16 1 16 4 17 1 17 4 18 1 18 5 19 1 19 5 20 1 20 5 21 1 21 6 22 1 22 7 23 1 23 7 24 1 24 7 25 1 25 8 26 1 26 9 27 1 @MOLECULE FDBF00119 11 10 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.3670 0.3330 1.3160 O.2 1 UNK -0.2531 2 C 3.2490 0.1290 0.1090 C.2 1 UNK 0.2968 3 N 2.2680 -0.6680 -0.4740 N.am 1 UNK -0.3026 4 N1 4.1000 0.6830 -0.8310 N.am 1 UNK -0.3134 5 C1 1.2560 -1.3610 0.2750 C.3 1 UNK 0.0015 6 H 2.2674 -0.7622 -1.4540 H 1 UNK 0.1499 7 H1 3.9679 0.4921 -1.7877 H 1 UNK 0.1465 8 H2 4.8376 1.2680 -0.5431 H 1 UNK 0.1465 9 H3 1.3861 -1.1629 1.3184 H 1 UNK 0.0426 10 H4 1.3394 -2.4131 0.0986 H 1 UNK 0.0426 11 H5 0.2891 -1.0230 -0.0344 H 1 UNK 0.0426 @BOND 1 4 2 am 2 3 2 am 3 3 5 1 4 2 1 2 5 3 6 1 6 4 7 1 7 4 8 1 8 5 9 1 9 5 10 1 10 5 11 1 @MOLECULE FDBF00120 14 13 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.0040 -0.5230 0.4750 C.3 1 UNK -0.0495 2 O 3.3670 0.3330 1.3160 O.2 1 UNK -0.2531 3 C1 3.2490 0.1290 0.1090 C.2 1 UNK 0.2970 4 N 2.2680 -0.6680 -0.4740 N.am 1 UNK -0.2998 5 N1 4.1000 0.6830 -0.8310 N.am 1 UNK -0.3134 6 C2 1.2560 -1.3610 0.2750 C.3 1 UNK 0.0102 7 H -0.7209 -1.0852 1.0363 H 1 UNK 0.0245 8 H1 -0.4178 -0.2681 -0.4782 H 1 UNK 0.0245 9 H2 0.2434 0.3717 1.0072 H 1 UNK 0.0245 10 H3 2.2674 -0.7622 -1.4540 H 1 UNK 0.1502 11 H4 3.9679 0.4921 -1.7877 H 1 UNK 0.1465 12 H5 4.8376 1.2680 -0.5431 H 1 UNK 0.1465 13 H6 1.6542 -1.6154 1.2350 H 1 UNK 0.0460 14 H7 0.9806 -2.2322 -0.2818 H 1 UNK 0.0460 @BOND 1 5 3 am 2 4 3 am 3 4 6 1 4 3 2 2 5 6 1 1 6 1 7 1 7 1 8 1 8 1 9 1 9 4 10 1 10 5 11 1 11 5 12 1 12 6 13 1 13 6 14 1 @MOLECULE FDBF00121 17 16 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.0040 -0.5230 0.4750 C.3 1 UNK -0.0402 2 C1 -0.6660 -0.1380 -0.8580 C.3 1 UNK -0.0639 3 O 3.3670 0.3330 1.3160 O.2 1 UNK -0.2531 4 C2 3.2490 0.1290 0.1090 C.2 1 UNK 0.2971 5 N 2.2680 -0.6680 -0.4740 N.am 1 UNK -0.2996 6 N1 4.1000 0.6830 -0.8310 N.am 1 UNK -0.3134 7 C3 1.2560 -1.3610 0.2750 C.3 1 UNK 0.0128 8 H -0.7034 -1.0866 1.0565 H 1 UNK 0.0278 9 H1 0.2794 0.3807 0.9729 H 1 UNK 0.0278 10 H2 -0.9606 -1.0248 -1.3792 H 1 UNK 0.0230 11 H3 0.0299 0.4125 -1.4559 H 1 UNK 0.0230 12 H4 -1.5281 0.4663 -0.6667 H 1 UNK 0.0230 13 H5 2.2674 -0.7622 -1.4540 H 1 UNK 0.1502 14 H6 3.9679 0.4921 -1.7877 H 1 UNK 0.1465 15 H7 4.8376 1.2680 -0.5431 H 1 UNK 0.1465 16 H8 1.6542 -1.6154 1.2350 H 1 UNK 0.0462 17 H9 0.9806 -2.2322 -0.2818 H 1 UNK 0.0462 @BOND 1 2 1 1 2 6 4 am 3 5 4 am 4 5 7 1 5 4 3 2 6 7 1 1 7 1 8 1 8 1 9 1 9 2 10 1 10 2 11 1 11 2 12 1 12 5 13 1 13 6 14 1 14 6 15 1 15 7 16 1 16 7 17 1 @MOLECULE FDBF00122 15 14 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.1480 2.5700 0.7010 C.2 1 UNK -0.0910 2 C1 -1.1390 2.5590 1.8560 C.3 1 UNK -0.0468 3 C2 -4.6440 2.4600 -0.0470 C.3 1 UNK -0.0376 4 C3 -4.5670 3.7210 -0.9180 C.3 1 UNK -0.0618 5 C4 -3.6260 2.5060 1.1110 C.2 1 UNK -0.0885 6 H -1.8528 2.6173 -0.2867 H 1 UNK 0.0566 7 H1 -1.6634 2.5063 2.7872 H 1 UNK 0.0272 8 H2 -0.5534 3.4540 1.8266 H 1 UNK 0.0272 9 H3 -0.4963 1.7089 1.7600 H 1 UNK 0.0272 10 H4 -4.4387 1.6044 -0.6559 H 1 UNK 0.0305 11 H5 -5.6263 2.4034 0.3733 H 1 UNK 0.0305 12 H6 -3.5907 3.7975 -1.3492 H 1 UNK 0.0233 13 H7 -4.7590 4.5835 -0.3146 H 1 UNK 0.0233 14 H8 -5.2976 3.6612 -1.6975 H 1 UNK 0.0233 15 H9 -3.9203 2.4945 2.1001 H 1 UNK 0.0569 @BOND 1 4 3 1 2 3 5 1 3 1 5 2 4 1 2 1 5 1 6 1 6 2 7 1 7 2 8 1 8 2 9 1 9 3 10 1 10 3 11 1 11 4 12 1 12 4 13 1 13 4 14 1 14 5 15 1 @MOLECULE FDBF00123 18 17 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.1480 2.5700 0.7010 C.2 1 UNK -0.0908 2 C1 -1.1390 2.5590 1.8560 C.2 1 UNK -0.0856 3 C2 0.3450 2.5410 1.4460 C.3 1 UNK -0.0286 4 C3 1.2830 2.4710 2.6510 C.3 1 UNK -0.0592 5 C4 0.6670 3.7840 0.6130 C.3 1 UNK -0.0592 6 C5 -3.6260 2.5060 1.1110 C.3 1 UNK -0.0468 7 H -1.8528 2.6173 -0.2867 H 1 UNK 0.0566 8 H1 -1.4357 2.5634 2.8444 H 1 UNK 0.0571 9 H2 0.5040 1.6562 0.8657 H 1 UNK 0.0338 10 H3 1.1512 3.3431 3.2567 H 1 UNK 0.0235 11 H4 2.2966 2.4223 2.3116 H 1 UNK 0.0235 12 H5 1.0578 1.5986 3.2281 H 1 UNK 0.0235 13 H6 0.5043 4.6612 1.2037 H 1 UNK 0.0235 14 H7 0.0320 3.8108 -0.2478 H 1 UNK 0.0235 15 H8 1.6898 3.7490 0.3007 H 1 UNK 0.0235 16 H9 -3.6987 2.4630 2.1777 H 1 UNK 0.0272 17 H10 -4.0762 1.6327 0.6873 H 1 UNK 0.0272 18 H11 -4.1333 3.3778 0.7538 H 1 UNK 0.0272 @BOND 1 5 3 1 2 1 6 1 3 1 2 2 4 3 2 1 5 3 4 1 6 1 7 1 7 2 8 1 8 3 9 1 9 4 10 1 10 4 11 1 11 4 12 1 12 5 13 1 13 5 14 1 14 5 15 1 15 6 16 1 16 6 17 1 17 6 18 1 @MOLECULE FDBF00124 20 19 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.6530 -2.5620 0.1810 C.3 1 UNK -0.0557 2 C1 -4.1410 -2.6930 -0.4930 C.3 1 UNK -0.0467 3 C2 -3.8730 -3.8340 -1.4810 C.3 1 UNK -0.0627 4 C3 -0.6870 -2.5670 1.3680 C.3 1 UNK -0.0653 5 C4 -3.0990 -2.7640 0.6460 C.3 1 UNK -0.0510 6 C5 -4.1330 -1.3150 -1.1900 C.3 1 UNK -0.0627 7 H -1.5772 -1.6235 -0.3273 H 1 UNK 0.0263 8 H1 -1.3910 -3.3666 -0.4739 H 1 UNK 0.0263 9 H2 -5.1216 -2.8101 -0.0811 H 1 UNK 0.0295 10 H3 -2.8934 -3.7229 -1.8969 H 1 UNK 0.0232 11 H4 -4.5993 -3.8039 -2.2661 H 1 UNK 0.0232 12 H5 -3.9392 -4.7715 -0.9696 H 1 UNK 0.0232 13 H6 -0.9358 -1.7671 2.0337 H 1 UNK 0.0230 14 H7 0.3143 -2.4377 1.0135 H 1 UNK 0.0230 15 H8 -0.7641 -3.4997 1.8867 H 1 UNK 0.0230 16 H9 -3.1722 -3.7256 1.1096 H 1 UNK 0.0268 17 H10 -3.3222 -1.9636 1.3202 H 1 UNK 0.0268 18 H11 -3.1707 -1.1405 -1.6242 H 1 UNK 0.0232 19 H12 -4.3441 -0.5507 -0.4716 H 1 UNK 0.0232 20 H13 -4.8787 -1.2990 -1.9572 H 1 UNK 0.0232 @BOND 1 3 2 1 2 6 2 1 3 2 5 1 4 1 5 1 5 1 4 1 6 1 7 1 7 1 8 1 8 2 9 1 9 3 10 1 10 3 11 1 11 3 12 1 12 4 13 1 13 4 14 1 14 4 15 1 15 5 16 1 16 5 17 1 17 6 18 1 18 6 19 1 19 6 20 1 @MOLECULE FDBF00125 20 19 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.6530 -2.5620 0.1810 C.3 1 UNK -0.0650 2 C1 -4.1410 -2.6930 -0.4930 C.3 1 UNK -0.0444 3 C2 -3.8730 -3.8340 -1.4810 C.3 1 UNK -0.0624 4 C3 -4.4180 -0.1430 -0.2450 C.3 1 UNK -0.0650 5 C4 -3.0990 -2.7640 0.6460 C.3 1 UNK -0.0533 6 C5 -4.1330 -1.3150 -1.1900 C.3 1 UNK -0.0533 7 H -0.9955 -2.6249 1.0228 H 1 UNK 0.0230 8 H1 -1.5564 -1.5992 -0.2758 H 1 UNK 0.0230 9 H2 -1.3973 -3.3208 -0.5287 H 1 UNK 0.0230 10 H3 -5.1216 -2.8101 -0.0811 H 1 UNK 0.0298 11 H4 -2.8934 -3.7229 -1.8969 H 1 UNK 0.0232 12 H5 -4.5993 -3.8039 -2.2661 H 1 UNK 0.0232 13 H6 -3.9392 -4.7715 -0.9696 H 1 UNK 0.0232 14 H7 -4.3960 0.7735 -0.7967 H 1 UNK 0.0230 15 H8 -3.6735 -0.1150 0.5231 H 1 UNK 0.0230 16 H9 -5.3835 -0.2691 0.1986 H 1 UNK 0.0230 17 H10 -3.1722 -3.7256 1.1096 H 1 UNK 0.0265 18 H11 -3.3222 -1.9636 1.3202 H 1 UNK 0.0265 19 H12 -4.8799 -1.3200 -1.9562 H 1 UNK 0.0265 20 H13 -3.1475 -1.1685 -1.5801 H 1 UNK 0.0265 @BOND 1 3 2 1 2 6 2 1 3 6 4 1 4 2 5 1 5 1 5 1 6 1 7 1 7 1 8 1 8 1 9 1 9 2 10 1 10 3 11 1 11 3 12 1 12 3 13 1 13 4 14 1 14 4 15 1 15 4 16 1 16 5 17 1 17 5 18 1 18 6 19 1 19 6 20 1 @MOLECULE FDBF00126 24 23 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.1480 2.5700 0.7010 C.2 1 UNK -0.0877 2 C1 -1.1390 2.5590 1.8560 C.2 1 UNK -0.0854 3 C2 0.3450 2.5410 1.4460 C.3 1 UNK -0.0286 4 C3 1.2830 2.4710 2.6510 C.3 1 UNK -0.0592 5 C4 0.6670 3.7840 0.6130 C.3 1 UNK -0.0592 6 C5 -3.6260 2.5060 1.1110 C.3 1 UNK -0.0350 7 C6 -4.6440 2.4600 -0.0470 C.3 1 UNK -0.0525 8 C7 -4.5670 3.7210 -0.9180 C.3 1 UNK -0.0650 9 H -1.8528 2.6173 -0.2867 H 1 UNK 0.0569 10 H1 -1.4357 2.5634 2.8444 H 1 UNK 0.0572 11 H2 0.5040 1.6562 0.8657 H 1 UNK 0.0338 12 H3 1.1512 3.3431 3.2567 H 1 UNK 0.0235 13 H4 2.2966 2.4223 2.3116 H 1 UNK 0.0235 14 H5 1.0578 1.5986 3.2281 H 1 UNK 0.0235 15 H6 0.5043 4.6612 1.2037 H 1 UNK 0.0235 16 H7 0.0320 3.8108 -0.2478 H 1 UNK 0.0235 17 H8 1.6898 3.7490 0.3007 H 1 UNK 0.0235 18 H9 -3.7640 1.6263 1.7042 H 1 UNK 0.0307 19 H10 -3.8219 3.4192 1.6332 H 1 UNK 0.0307 20 H11 -4.4387 1.6044 -0.6559 H 1 UNK 0.0266 21 H12 -5.6263 2.4034 0.3733 H 1 UNK 0.0266 22 H13 -3.5907 3.7975 -1.3492 H 1 UNK 0.0230 23 H14 -4.7590 4.5835 -0.3146 H 1 UNK 0.0230 24 H15 -5.2976 3.6612 -1.6975 H 1 UNK 0.0230 @BOND 1 8 7 1 2 7 6 1 3 5 3 1 4 1 6 1 5 1 2 2 6 3 2 1 7 3 4 1 8 1 9 1 9 2 10 1 10 3 11 1 11 4 12 1 12 4 13 1 13 4 14 1 14 5 15 1 15 5 16 1 16 5 17 1 17 6 18 1 18 6 19 1 19 7 20 1 20 7 21 1 21 8 22 1 22 8 23 1 23 8 24 1 @MOLECULE FDBF00127 23 22 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.6530 -2.5620 0.1810 C.3 1 UNK -0.0557 2 C1 -4.1410 -2.6930 -0.4930 C.3 1 UNK -0.0441 3 C2 -3.8730 -3.8340 -1.4810 C.3 1 UNK -0.0624 4 C3 -0.6870 -2.5670 1.3680 C.3 1 UNK -0.0653 5 C4 -4.4180 -0.1430 -0.2450 C.3 1 UNK -0.0650 6 C5 -3.0990 -2.7640 0.6460 C.3 1 UNK -0.0507 7 C6 -4.1330 -1.3150 -1.1900 C.3 1 UNK -0.0533 8 H -1.5772 -1.6235 -0.3273 H 1 UNK 0.0263 9 H1 -1.3910 -3.3666 -0.4739 H 1 UNK 0.0263 10 H2 -5.1216 -2.8101 -0.0811 H 1 UNK 0.0298 11 H3 -2.8934 -3.7229 -1.8969 H 1 UNK 0.0232 12 H4 -4.5993 -3.8039 -2.2661 H 1 UNK 0.0232 13 H5 -3.9392 -4.7715 -0.9696 H 1 UNK 0.0232 14 H6 -0.9358 -1.7671 2.0337 H 1 UNK 0.0230 15 H7 0.3143 -2.4377 1.0135 H 1 UNK 0.0230 16 H8 -0.7641 -3.4997 1.8867 H 1 UNK 0.0230 17 H9 -4.3960 0.7735 -0.7967 H 1 UNK 0.0230 18 H10 -3.6735 -0.1150 0.5231 H 1 UNK 0.0230 19 H11 -5.3835 -0.2691 0.1986 H 1 UNK 0.0230 20 H12 -3.1722 -3.7256 1.1096 H 1 UNK 0.0268 21 H13 -3.3222 -1.9636 1.3202 H 1 UNK 0.0268 22 H14 -4.8799 -1.3200 -1.9562 H 1 UNK 0.0265 23 H15 -3.1475 -1.1685 -1.5801 H 1 UNK 0.0265 @BOND 1 3 2 1 2 7 2 1 3 7 5 1 4 2 6 1 5 1 6 1 6 1 4 1 7 1 8 1 8 1 9 1 9 2 10 1 10 3 11 1 11 3 12 1 12 3 13 1 13 4 14 1 14 4 15 1 15 4 16 1 16 5 17 1 17 5 18 1 18 5 19 1 19 6 20 1 20 6 21 1 21 7 22 1 22 7 23 1 @MOLECULE FDBF00128 23 22 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.6530 -2.5620 0.1810 C.3 1 UNK -0.0650 2 C1 -4.1410 -2.6930 -0.4930 C.3 1 UNK -0.0441 3 C2 -3.8730 -3.8340 -1.4810 C.3 1 UNK -0.0624 4 C3 -4.4180 -0.1430 -0.2450 C.3 1 UNK -0.0557 5 C4 -4.4290 1.2220 -0.9480 C.3 1 UNK -0.0653 6 C5 -3.0990 -2.7640 0.6460 C.3 1 UNK -0.0533 7 C6 -4.1330 -1.3150 -1.1900 C.3 1 UNK -0.0507 8 H -0.9955 -2.6249 1.0228 H 1 UNK 0.0230 9 H1 -1.5564 -1.5992 -0.2758 H 1 UNK 0.0230 10 H2 -1.3973 -3.3208 -0.5287 H 1 UNK 0.0230 11 H3 -5.1216 -2.8101 -0.0811 H 1 UNK 0.0298 12 H4 -2.8934 -3.7229 -1.8969 H 1 UNK 0.0232 13 H5 -4.5993 -3.8039 -2.2661 H 1 UNK 0.0232 14 H6 -3.9392 -4.7715 -0.9696 H 1 UNK 0.0232 15 H7 -3.6627 -0.1276 0.5128 H 1 UNK 0.0263 16 H8 -5.3964 -0.2962 0.1602 H 1 UNK 0.0263 17 H9 -3.4642 1.4142 -1.3689 H 1 UNK 0.0230 18 H10 -4.6674 1.9867 -0.2385 H 1 UNK 0.0230 19 H11 -5.1630 1.2163 -1.7265 H 1 UNK 0.0230 20 H12 -3.1722 -3.7256 1.1096 H 1 UNK 0.0265 21 H13 -3.3222 -1.9636 1.3202 H 1 UNK 0.0265 22 H14 -4.8799 -1.3200 -1.9562 H 1 UNK 0.0268 23 H15 -3.1475 -1.1685 -1.5801 H 1 UNK 0.0268 @BOND 1 3 2 1 2 7 2 1 3 7 4 1 4 5 4 1 5 2 6 1 6 1 6 1 7 1 8 1 8 1 9 1 9 1 10 1 10 2 11 1 11 3 12 1 12 3 13 1 13 3 14 1 14 4 15 1 15 4 16 1 16 5 17 1 17 5 18 1 18 5 19 1 19 6 20 1 20 6 21 1 21 7 22 1 22 7 23 1 @MOLECULE FDBF00129 21 20 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.1480 2.5700 0.7010 C.2 1 UNK -0.0908 2 C1 -1.1390 2.5590 1.8560 C.3 1 UNK -0.0468 3 C2 -4.6440 2.4600 -0.0470 C.3 1 UNK -0.0260 4 C3 -4.5670 3.7210 -0.9180 C.3 1 UNK -0.0590 5 C4 -3.6260 2.5060 1.1110 C.2 1 UNK -0.0854 6 C5 -4.4180 -0.1430 -0.2450 C.3 1 UNK -0.0648 7 C6 -4.4290 1.2220 -0.9480 C.3 1 UNK -0.0499 8 H -1.8528 2.6173 -0.2867 H 1 UNK 0.0566 9 H1 -1.6634 2.5063 2.7872 H 1 UNK 0.0272 10 H2 -0.5534 3.4540 1.8266 H 1 UNK 0.0272 11 H3 -0.4963 1.7089 1.7600 H 1 UNK 0.0272 12 H4 -5.6107 2.4021 0.4079 H 1 UNK 0.0340 13 H5 -3.6009 3.7810 -1.3740 H 1 UNK 0.0235 14 H6 -4.7282 4.5857 -0.3087 H 1 UNK 0.0235 15 H7 -5.3182 3.6756 -1.6786 H 1 UNK 0.0235 16 H8 -3.9203 2.4945 2.1001 H 1 UNK 0.0572 17 H9 -4.2623 -0.9156 -0.9687 H 1 UNK 0.0230 18 H10 -5.3555 -0.2985 0.2467 H 1 UNK 0.0230 19 H11 -3.6285 -0.1661 0.4768 H 1 UNK 0.0230 20 H12 -5.2151 1.2076 -1.6738 H 1 UNK 0.0268 21 H13 -3.4475 1.3373 -1.3583 H 1 UNK 0.0268 @BOND 1 7 6 1 2 7 3 1 3 4 3 1 4 3 5 1 5 1 5 2 6 1 2 1 7 1 8 1 8 2 9 1 9 2 10 1 10 2 11 1 11 3 12 1 12 4 13 1 13 4 14 1 14 4 15 1 15 5 16 1 16 6 17 1 17 6 18 1 18 6 19 1 19 7 20 1 20 7 21 1 @MOLECULE FDBF00130 27 26 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.1480 2.5700 0.7010 C.2 1 UNK -0.0874 2 C1 -1.1390 2.5590 1.8560 C.2 1 UNK -0.0853 3 C2 0.3450 2.5410 1.4460 C.3 1 UNK -0.0286 4 C3 1.2830 2.4710 2.6510 C.3 1 UNK -0.0592 5 C4 0.6670 3.7840 0.6130 C.3 1 UNK -0.0592 6 C5 -3.6260 2.5060 1.1110 C.3 1 UNK -0.0324 7 C6 -4.6440 2.4600 -0.0470 C.3 1 UNK -0.0433 8 C7 -4.5670 3.7210 -0.9180 C.3 1 UNK -0.0624 9 C8 -4.4290 1.2220 -0.9480 C.3 1 UNK -0.0624 10 H -1.8528 2.6173 -0.2867 H 1 UNK 0.0569 11 H1 -1.4357 2.5634 2.8444 H 1 UNK 0.0572 12 H2 0.5040 1.6562 0.8657 H 1 UNK 0.0338 13 H3 1.1512 3.3431 3.2567 H 1 UNK 0.0235 14 H4 2.2966 2.4223 2.3116 H 1 UNK 0.0235 15 H5 1.0578 1.5986 3.2281 H 1 UNK 0.0235 16 H6 0.5043 4.6612 1.2037 H 1 UNK 0.0235 17 H7 0.0320 3.8108 -0.2478 H 1 UNK 0.0235 18 H8 1.6898 3.7490 0.3007 H 1 UNK 0.0235 19 H9 -3.7640 1.6263 1.7042 H 1 UNK 0.0310 20 H10 -3.8219 3.4192 1.6332 H 1 UNK 0.0310 21 H11 -5.6107 2.4021 0.4079 H 1 UNK 0.0298 22 H12 -3.6009 3.7810 -1.3740 H 1 UNK 0.0232 23 H13 -4.7282 4.5857 -0.3087 H 1 UNK 0.0232 24 H14 -5.3182 3.6756 -1.6786 H 1 UNK 0.0232 25 H15 -3.4629 1.2767 -1.4047 H 1 UNK 0.0232 26 H16 -5.1819 1.1988 -1.7079 H 1 UNK 0.0232 27 H17 -4.4934 0.3337 -0.3549 H 1 UNK 0.0232 @BOND 1 9 7 1 2 8 7 1 3 7 6 1 4 5 3 1 5 1 6 1 6 1 2 2 7 3 2 1 8 3 4 1 9 1 10 1 10 2 11 1 11 3 12 1 12 4 13 1 13 4 14 1 14 4 15 1 15 5 16 1 16 5 17 1 17 5 18 1 18 6 19 1 19 6 20 1 20 7 21 1 21 8 22 1 22 8 23 1 23 8 24 1 24 9 25 1 25 9 26 1 26 9 27 1 @MOLECULE FDBF00131 24 23 0 0 0 SMALL GASTEIGER @ATOM 1 C -4.6440 2.4600 -0.0470 C.3 1 UNK -0.0258 2 C1 -4.5670 3.7210 -0.9180 C.3 1 UNK -0.0590 3 C2 -3.6260 2.5060 1.1110 C.2 1 UNK -0.0854 4 C3 -4.4180 -0.1430 -0.2450 C.3 1 UNK -0.0554 5 C4 -4.4290 1.2220 -0.9480 C.3 1 UNK -0.0473 6 C5 -4.1330 -1.3150 -1.1900 C.3 1 UNK -0.0653 7 C6 -2.1480 2.5700 0.7010 C.2 1 UNK -0.0908 8 C7 -1.1390 2.5590 1.8560 C.3 1 UNK -0.0468 9 H -5.6107 2.4021 0.4079 H 1 UNK 0.0340 10 H1 -3.6009 3.7810 -1.3740 H 1 UNK 0.0235 11 H2 -4.7282 4.5857 -0.3087 H 1 UNK 0.0235 12 H3 -5.3182 3.6756 -1.6786 H 1 UNK 0.0235 13 H4 -3.9203 2.4945 2.1001 H 1 UNK 0.0572 14 H5 -3.6627 -0.1276 0.5128 H 1 UNK 0.0263 15 H6 -5.3964 -0.2962 0.1602 H 1 UNK 0.0263 16 H7 -5.2151 1.2076 -1.6738 H 1 UNK 0.0271 17 H8 -3.4475 1.3373 -1.3583 H 1 UNK 0.0271 18 H9 -3.1593 -1.1992 -1.6182 H 1 UNK 0.0230 19 H10 -4.8658 -1.3310 -1.9695 H 1 UNK 0.0230 20 H11 -4.1749 -2.2332 -0.6422 H 1 UNK 0.0230 21 H12 -1.8528 2.6173 -0.2867 H 1 UNK 0.0566 22 H13 -1.6634 2.5063 2.7872 H 1 UNK 0.0272 23 H14 -0.5534 3.4540 1.8266 H 1 UNK 0.0272 24 H15 -0.4963 1.7089 1.7600 H 1 UNK 0.0272 @BOND 1 6 4 1 2 5 4 1 3 5 1 1 4 2 1 1 5 1 3 1 6 7 3 2 7 7 8 1 8 1 9 1 9 2 10 1 10 2 11 1 11 2 12 1 12 3 13 1 13 4 14 1 14 4 15 1 15 5 16 1 16 5 17 1 17 6 18 1 18 6 19 1 19 6 20 1 20 7 21 1 21 8 22 1 22 8 23 1 23 8 24 1 @MOLECULE FDBF00132 19 19 0 0 0 SMALL GASTEIGER @ATOM 1 N 1.3040 -1.6960 0.3140 N.ar 1 UNK -0.2565 2 C 1.8200 -0.4830 0.0100 C.ar 1 UNK 0.0798 3 C1 1.0560 0.6520 -0.2060 C.ar 1 UNK 0.1431 4 C2 -0.3260 0.5360 -0.1040 C.ar 1 UNK 0.0224 5 C3 -0.8940 -0.6950 0.2070 C.ar 1 UNK -0.0347 6 C4 -0.0430 -1.7700 0.4040 C.ar 1 UNK 0.0284 7 O 1.6380 1.8420 -0.5090 O.3 1 UNK -0.5046 8 C5 3.3090 -0.4140 -0.0860 C.3 1 UNK -0.0188 9 C6 -1.1950 1.7320 -0.3270 C.3 1 UNK 0.0728 10 O1 -1.3950 2.4030 0.9090 O.3 1 UNK -0.3903 11 H -1.9170 -0.8040 0.2884 H 1 UNK 0.0637 12 H1 -0.4632 -2.6842 0.6337 H 1 UNK 0.0830 13 H2 1.1067 2.6004 -0.6522 H 1 UNK 0.2922 14 H3 3.6048 0.5851 -0.3294 H 1 UNK 0.0294 15 H4 3.6486 -1.0825 -0.8494 H 1 UNK 0.0294 16 H5 3.7403 -0.6951 0.8520 H 1 UNK 0.0294 17 H6 -2.1394 1.4193 -0.7210 H 1 UNK 0.0608 18 H7 -0.7227 2.3940 -1.0224 H 1 UNK 0.0608 19 H8 -1.8232 1.8013 1.5379 H 1 UNK 0.2098 @BOND 1 7 3 1 2 9 4 1 3 9 10 1 4 3 4 ar 5 3 2 ar 6 4 5 ar 7 8 2 1 8 2 1 ar 9 5 6 ar 10 1 6 ar 11 5 11 1 12 6 12 1 13 7 13 1 14 8 14 1 15 8 15 1 16 8 16 1 17 9 17 1 18 9 18 1 19 10 19 1 @MOLECULE FDBF00133 19 19 0 0 0 SMALL GASTEIGER @ATOM 1 N 1.3040 -1.6960 0.3140 N.ar 1 UNK -0.2562 2 C 1.8200 -0.4830 0.0100 C.ar 1 UNK 0.0794 3 C1 1.0560 0.6520 -0.2060 C.ar 1 UNK 0.1381 4 C2 -0.3260 0.5360 -0.1040 C.ar 1 UNK -0.0116 5 C3 -0.8940 -0.6950 0.2070 C.ar 1 UNK -0.0006 6 C4 -0.0430 -1.7700 0.4040 C.ar 1 UNK 0.0335 7 O 1.6380 1.8420 -0.5090 O.3 1 UNK -0.5050 8 C5 3.3090 -0.4140 -0.0860 C.3 1 UNK -0.0188 9 C6 -2.3670 -0.8770 0.3280 C.3 1 UNK 0.0708 10 O1 -2.9070 -1.2320 -0.9400 O.3 1 UNK -0.3904 11 H -0.9278 1.3600 -0.2584 H 1 UNK 0.0658 12 H1 -0.4632 -2.6842 0.6337 H 1 UNK 0.0833 13 H2 1.1067 2.6004 -0.6522 H 1 UNK 0.2922 14 H3 3.6048 0.5851 -0.3294 H 1 UNK 0.0294 15 H4 3.6486 -1.0825 -0.8494 H 1 UNK 0.0294 16 H5 3.7403 -0.6951 0.8520 H 1 UNK 0.0294 17 H6 -2.5735 -1.6542 1.0338 H 1 UNK 0.0608 18 H7 -2.8129 0.0364 0.6624 H 1 UNK 0.0608 19 H8 -2.5028 -2.0600 -1.2432 H 1 UNK 0.2098 @BOND 1 10 9 1 2 7 3 1 3 3 4 ar 4 3 2 ar 5 4 5 ar 6 8 2 1 7 2 1 ar 8 5 9 1 9 5 6 ar 10 1 6 ar 11 4 11 1 12 6 12 1 13 7 13 1 14 8 14 1 15 8 15 1 16 8 16 1 17 9 17 1 18 9 18 1 19 10 19 1 @MOLECULE FDBF00134 15 15 0 0 0 SMALL GASTEIGER @ATOM 1 N 1.3040 -1.6960 0.3140 N.ar 1 UNK -0.2565 2 C 1.8200 -0.4830 0.0100 C.ar 1 UNK 0.0794 3 C1 1.0560 0.6520 -0.2060 C.ar 1 UNK 0.1378 4 C2 -0.3260 0.5360 -0.1040 C.ar 1 UNK -0.0170 5 C3 -0.8940 -0.6950 0.2070 C.ar 1 UNK -0.0401 6 C4 -0.0430 -1.7700 0.4040 C.ar 1 UNK 0.0281 7 O 1.6380 1.8420 -0.5090 O.3 1 UNK -0.5050 8 C5 3.3090 -0.4140 -0.0860 C.3 1 UNK -0.0188 9 H -0.9278 1.3600 -0.2584 H 1 UNK 0.0655 10 H1 -1.9170 -0.8040 0.2884 H 1 UNK 0.0634 11 H2 -0.4632 -2.6842 0.6337 H 1 UNK 0.0829 12 H3 2.5707 1.9043 -0.5742 H 1 UNK 0.2922 13 H4 3.7242 -1.3803 0.1106 H 1 UNK 0.0294 14 H5 3.6806 0.2867 0.6322 H 1 UNK 0.0294 15 H6 3.5888 -0.0990 -1.0695 H 1 UNK 0.0294 @BOND 1 1 2 ar 2 1 6 ar 3 2 3 ar 4 2 8 1 5 3 7 1 6 3 4 ar 7 4 5 ar 8 5 6 ar 9 4 9 1 10 5 10 1 11 6 11 1 12 7 12 1 13 8 13 1 14 8 14 1 15 8 15 1 @MOLECULE FDBF00135 14 14 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.8860 0.7830 -0.0420 C.3 1 UNK -0.0525 2 S 2.5870 -1.3580 -0.3600 S.3 1 UNK -0.0900 3 S1 4.6240 -1.1510 -0.4690 S.3 1 UNK -0.0928 4 C1 4.7200 0.4920 0.2820 C.3 1 UNK 0.0049 5 C2 3.3870 1.1800 0.0120 C.3 1 UNK -0.0308 6 C3 2.2370 0.2520 0.4120 C.3 1 UNK 0.0134 7 H 0.1162 0.1035 0.2590 H 1 UNK 0.0241 8 H1 0.8803 0.8790 -1.1077 H 1 UNK 0.0241 9 H2 0.7110 1.7401 0.4033 H 1 UNK 0.0241 10 H3 5.5188 1.0517 -0.1579 H 1 UNK 0.0385 11 H4 4.9096 0.4226 1.3328 H 1 UNK 0.0385 12 H5 3.3110 1.4119 -1.0298 H 1 UNK 0.0284 13 H6 3.3309 2.0814 0.5858 H 1 UNK 0.0284 14 H7 2.1771 0.1757 1.4776 H 1 UNK 0.0418 @BOND 1 3 2 1 2 3 4 1 3 2 6 1 4 1 6 1 5 5 4 1 6 5 6 1 7 1 7 1 8 1 8 1 9 1 9 1 10 4 10 1 11 4 11 1 12 5 12 1 13 5 13 1 14 6 14 1 @MOLECULE FDBF00136 17 17 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.8860 0.7830 -0.0420 C.3 1 UNK -0.0432 2 S 2.5870 -1.3580 -0.3600 S.3 1 UNK -0.0897 3 S1 4.6240 -1.1510 -0.4690 S.3 1 UNK -0.0928 4 C1 4.7200 0.4920 0.2820 C.3 1 UNK 0.0050 5 C2 3.3870 1.1800 0.0120 C.3 1 UNK -0.0305 6 C3 2.2370 0.2520 0.4120 C.3 1 UNK 0.0160 7 C4 -0.2860 -0.1270 0.3330 C.3 1 UNK -0.0643 8 H 0.7293 1.7402 0.4097 H 1 UNK 0.0273 9 H1 0.9125 0.8373 -1.1103 H 1 UNK 0.0273 10 H2 5.5188 1.0517 -0.1579 H 1 UNK 0.0385 11 H3 4.9096 0.4226 1.3328 H 1 UNK 0.0385 12 H4 3.3110 1.4119 -1.0298 H 1 UNK 0.0284 13 H5 3.3309 2.0814 0.5858 H 1 UNK 0.0284 14 H6 2.1771 0.1757 1.4776 H 1 UNK 0.0420 15 H7 -0.3478 -0.2083 1.3981 H 1 UNK 0.0230 16 H8 -0.1336 -1.0977 -0.0906 H 1 UNK 0.0230 17 H9 -1.1960 0.2888 -0.0464 H 1 UNK 0.0230 @BOND 1 3 2 1 2 3 4 1 3 2 6 1 4 1 7 1 5 1 6 1 6 5 4 1 7 5 6 1 8 1 8 1 9 1 9 1 10 4 10 1 11 4 11 1 12 5 12 1 13 5 13 1 14 6 14 1 15 7 15 1 16 7 16 1 17 7 17 1 @MOLECULE FDBF00137 20 20 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.8860 0.7830 -0.0420 C.3 1 UNK -0.0406 2 S 2.5870 -1.3580 -0.3600 S.3 1 UNK -0.0897 3 S1 4.6240 -1.1510 -0.4690 S.3 1 UNK -0.0928 4 C1 4.7200 0.4920 0.2820 C.3 1 UNK 0.0050 5 C2 3.3870 1.1800 0.0120 C.3 1 UNK -0.0305 6 C3 2.2370 0.2520 0.4120 C.3 1 UNK 0.0162 7 C4 -1.6760 0.3880 -0.0540 C.3 1 UNK -0.0652 8 C5 -0.2860 -0.1270 0.3330 C.3 1 UNK -0.0549 9 H 0.7293 1.7402 0.4097 H 1 UNK 0.0276 10 H1 0.9125 0.8373 -1.1103 H 1 UNK 0.0276 11 H2 5.5188 1.0517 -0.1579 H 1 UNK 0.0385 12 H3 4.9096 0.4226 1.3328 H 1 UNK 0.0385 13 H4 3.3110 1.4119 -1.0298 H 1 UNK 0.0284 14 H5 3.3309 2.0814 0.5858 H 1 UNK 0.0284 15 H6 2.1771 0.1757 1.4776 H 1 UNK 0.0421 16 H7 -2.4169 -0.3205 0.2526 H 1 UNK 0.0230 17 H8 -1.7252 0.5191 -1.1148 H 1 UNK 0.0230 18 H9 -1.8567 1.3250 0.4300 H 1 UNK 0.0230 19 H10 -0.1382 -1.0699 -0.1507 H 1 UNK 0.0263 20 H11 -0.2822 -0.1827 1.4015 H 1 UNK 0.0263 @BOND 1 3 2 1 2 3 4 1 3 2 6 1 4 7 8 1 5 1 8 1 6 1 6 1 7 5 4 1 8 5 6 1 9 1 9 1 10 1 10 1 11 4 11 1 12 4 12 1 13 5 13 1 14 5 14 1 15 6 15 1 16 7 16 1 17 7 17 1 18 7 18 1 19 8 19 1 20 8 20 1 @MOLECULE FDBF00138 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 S 2.5870 -1.3580 -0.3600 S.3 1 UNK -0.0931 2 S1 4.6240 -1.1510 -0.4690 S.3 1 UNK -0.0931 3 C 4.7200 0.4920 0.2820 C.3 1 UNK 0.0047 4 C1 3.3870 1.1800 0.0120 C.3 1 UNK -0.0334 5 C2 2.2370 0.2520 0.4120 C.3 1 UNK 0.0047 6 H 5.5188 1.0517 -0.1579 H 1 UNK 0.0385 7 H1 4.9096 0.4226 1.3328 H 1 UNK 0.0385 8 H2 3.3110 1.4119 -1.0298 H 1 UNK 0.0281 9 H3 3.3309 2.0814 0.5858 H 1 UNK 0.0281 10 H4 2.1955 0.1512 1.4764 H 1 UNK 0.0385 11 H5 1.2937 0.6408 0.0896 H 1 UNK 0.0385 @BOND 1 1 2 1 2 1 5 1 3 2 3 1 4 3 4 1 5 4 5 1 6 3 6 1 7 3 7 1 8 4 8 1 9 4 9 1 10 5 10 1 11 5 11 1 @MOLECULE FDBF00139 15 14 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.3660 1.0280 -0.6570 C.3 1 UNK 0.1088 2 O 2.1210 -0.0280 -1.6080 O.2 1 UNK -0.2795 3 C1 1.7230 -0.2950 -0.4760 C.2 1 UNK 0.2004 4 N 0.5350 0.1670 0.0720 N.am 1 UNK -0.3074 5 O1 -1.8340 2.9120 -0.4580 O.3 1 UNK -0.4668 6 C2 -1.0590 2.0400 0.2470 C.2 1 UNK 0.3242 7 O2 -0.9280 2.0360 1.4660 O.2 1 UNK -0.2491 8 C3 -2.5370 3.8860 0.3200 C.3 1 UNK 0.0817 9 H -1.1109 0.4237 -1.1311 H 1 UNK 0.0577 10 H1 0.2113 1.5725 -1.3747 H 1 UNK 0.0577 11 H2 2.3146 -0.9063 0.1083 H 1 UNK 0.1251 12 H3 0.2984 -0.1014 0.9892 H 1 UNK 0.1490 13 H4 -3.1103 4.5146 -0.3289 H 1 UNK 0.0661 14 H5 -1.8347 4.4818 0.8648 H 1 UNK 0.0661 15 H6 -3.1916 3.3899 1.0058 H 1 UNK 0.0661 @BOND 1 2 3 2 2 1 4 1 3 1 6 1 4 3 4 am 5 5 6 1 6 5 8 1 7 6 7 2 8 1 9 1 9 1 10 1 10 3 11 1 11 4 12 1 12 8 13 1 13 8 14 1 14 8 15 1 @MOLECULE FDBF00141 18 18 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.3150 -0.6410 -0.6690 C.ar 1 UNK -0.0476 2 C1 -1.9530 -1.9400 -0.3540 C.ar 1 UNK -0.0586 3 C2 -2.8240 -2.7270 0.3980 C.ar 1 UNK -0.0615 4 C3 -4.0450 -2.2040 0.8240 C.ar 1 UNK -0.0617 5 C4 -4.3950 -0.8940 0.4980 C.ar 1 UNK -0.0615 6 C5 -3.5230 -0.1060 -0.2540 C.ar 1 UNK -0.0586 7 C6 -1.3700 0.2130 -1.4850 C.3 1 UNK -0.0305 8 C7 -0.3660 1.0280 -0.6570 C.3 1 UNK -0.0613 9 H -1.0484 -2.3213 -0.6724 H 1 UNK 0.0620 10 H1 -2.5655 -3.6965 0.6395 H 1 UNK 0.0618 11 H2 -4.6896 -2.7868 1.3807 H 1 UNK 0.0618 12 H3 -5.2986 -0.5076 0.8128 H 1 UNK 0.0618 13 H4 -3.7754 0.8644 -0.4981 H 1 UNK 0.0620 14 H5 -1.9546 0.8953 -2.0661 H 1 UNK 0.0311 15 H6 -0.7927 -0.4610 -2.0828 H 1 UNK 0.0311 16 H7 -0.8947 1.7219 -0.0375 H 1 UNK 0.0233 17 H8 0.2875 1.5627 -1.3142 H 1 UNK 0.0233 18 H9 0.2089 0.3673 -0.0423 H 1 UNK 0.0233 @BOND 1 7 1 1 2 7 8 1 3 1 2 ar 4 1 6 ar 5 2 3 ar 6 6 5 ar 7 3 4 ar 8 5 4 ar 9 2 9 1 10 3 10 1 11 4 11 1 12 5 12 1 13 6 13 1 14 7 14 1 15 7 15 1 16 8 16 1 17 8 17 1 18 8 18 1 @MOLECULE FDBF00142 18 17 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.3700 0.2130 -1.4850 C.3 1 UNK -0.0362 2 C1 -0.3660 1.0280 -0.6570 C.3 1 UNK 0.1173 3 O 2.1210 -0.0280 -1.6080 O.2 1 UNK -0.2795 4 C2 1.7230 -0.2950 -0.4760 C.2 1 UNK 0.2006 5 N 0.5350 0.1670 0.0720 N.am 1 UNK -0.3052 6 O1 -1.8340 2.9120 -0.4580 O.3 1 UNK -0.4666 7 C3 -1.0590 2.0400 0.2470 C.2 1 UNK 0.3271 8 O2 -0.9280 2.0360 1.4660 O.2 1 UNK -0.2488 9 C4 -2.5370 3.8860 0.3200 C.3 1 UNK 0.0817 10 H -0.8414 -0.4825 -2.1029 H 1 UNK 0.0253 11 H1 -1.9434 0.8735 -2.1013 H 1 UNK 0.0253 12 H2 -2.0249 -0.3200 -0.8278 H 1 UNK 0.0253 13 H3 0.2282 1.5956 -1.3424 H 1 UNK 0.0611 14 H4 2.3146 -0.9063 0.1083 H 1 UNK 0.1251 15 H5 0.2984 -0.1014 0.9892 H 1 UNK 0.1492 16 H6 -3.1103 4.5146 -0.3289 H 1 UNK 0.0661 17 H7 -1.8347 4.4818 0.8648 H 1 UNK 0.0661 18 H8 -3.1916 3.3899 1.0058 H 1 UNK 0.0661 @BOND 1 3 4 2 2 1 2 1 3 2 5 1 4 2 7 1 5 4 5 am 6 6 7 1 7 6 9 1 8 7 8 2 9 1 10 1 10 1 11 1 11 1 12 1 12 2 13 1 13 4 14 1 14 5 15 1 15 9 16 1 16 9 17 1 17 9 18 1 @MOLECULE FDBF00143 22 22 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.3150 -0.6410 -0.6690 C.ar 1 UNK -0.0459 2 C1 -1.9530 -1.9400 -0.3540 C.ar 1 UNK -0.0585 3 C2 -2.8240 -2.7270 0.3980 C.ar 1 UNK -0.0615 4 C3 -4.0450 -2.2040 0.8240 C.ar 1 UNK -0.0617 5 C4 -4.3950 -0.8940 0.4980 C.ar 1 UNK -0.0615 6 C5 -3.5230 -0.1060 -0.2540 C.ar 1 UNK -0.0585 7 C6 -1.3700 0.2130 -1.4850 C.3 1 UNK -0.0121 8 C7 -0.3660 1.0280 -0.6570 C.3 1 UNK 0.0153 9 O 2.1210 -0.0280 -1.6080 O.2 1 UNK -0.2795 10 C8 1.7230 -0.2950 -0.4760 C.2 1 UNK 0.2000 11 N 0.5350 0.1670 0.0720 N.am 1 UNK -0.3176 12 H -1.0484 -2.3213 -0.6724 H 1 UNK 0.0620 13 H1 -2.5655 -3.6965 0.6395 H 1 UNK 0.0618 14 H2 -4.6896 -2.7868 1.3807 H 1 UNK 0.0618 15 H3 -5.2986 -0.5076 0.8128 H 1 UNK 0.0618 16 H4 -3.7754 0.8644 -0.4981 H 1 UNK 0.0620 17 H5 -1.9546 0.8953 -2.0661 H 1 UNK 0.0328 18 H6 -0.7927 -0.4610 -2.0828 H 1 UNK 0.0328 19 H7 -0.9026 1.6393 0.0382 H 1 UNK 0.0465 20 H8 0.2113 1.6319 -1.3256 H 1 UNK 0.0465 21 H9 2.3146 -0.9063 0.1083 H 1 UNK 0.1251 22 H10 0.2984 -0.1014 0.9892 H 1 UNK 0.1484 @BOND 1 9 10 2 2 7 1 1 3 7 8 1 4 1 2 ar 5 1 6 ar 6 8 11 1 7 10 11 am 8 2 3 ar 9 6 5 ar 10 3 4 ar 11 5 4 ar 12 2 12 1 13 3 13 1 14 4 14 1 15 5 15 1 16 6 16 1 17 7 17 1 18 7 18 1 19 8 19 1 20 8 20 1 21 10 21 1 22 11 22 1 @MOLECULE FDBF00145 21 22 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.3590 2.3000 -0.0010 O.2 1 UNK -0.2870 2 C 1.0570 1.1120 -0.0010 C.2 1 UNK 0.1897 3 C1 -0.3590 0.6930 -0.0000 C.ar 1 UNK 0.0327 4 C2 -0.7010 -0.6600 -0.0010 C.ar 1 UNK 0.0325 5 C3 0.3490 -1.6940 -0.0010 C.2 1 UNK 0.1871 6 O1 0.0770 -2.8890 0.0000 O.2 1 UNK -0.2872 7 C4 1.7550 -1.2430 0.0000 C.2 1 UNK -0.0078 8 C5 2.1000 0.0500 0.0000 C.2 1 UNK 0.0004 9 C6 -2.0470 -1.0440 -0.0000 C.ar 1 UNK -0.0503 10 C7 -3.0470 -0.0710 0.0000 C.ar 1 UNK -0.0610 11 C8 -2.7080 1.2800 0.0010 C.ar 1 UNK -0.0610 12 C9 -1.3660 1.6650 0.0010 C.ar 1 UNK -0.0502 13 C10 3.5300 0.5000 0.0020 C.3 1 UNK -0.0359 14 H 2.5026 -1.9544 0.0007 H 1 UNK 0.0660 15 H1 -2.2992 -2.0447 0.0007 H 1 UNK 0.0625 16 H2 -4.0398 -0.3528 -0.0007 H 1 UNK 0.0618 17 H3 -3.4499 1.9974 0.0017 H 1 UNK 0.0618 18 H4 -1.1165 2.6664 0.0017 H 1 UNK 0.0625 19 H5 3.5674 1.5693 0.0016 H 1 UNK 0.0279 20 H6 4.0230 0.1256 -0.8707 H 1 UNK 0.0279 21 H7 4.0203 0.1263 0.8766 H 1 UNK 0.0279 @BOND 1 1 2 2 2 2 3 1 3 2 8 1 4 3 4 ar 5 3 12 ar 6 4 5 1 7 4 9 ar 8 5 6 2 9 5 7 1 10 7 8 2 11 8 13 1 12 9 10 ar 13 10 11 ar 14 11 12 ar 15 7 14 1 16 9 15 1 17 10 16 1 18 11 17 1 19 12 18 1 20 13 19 1 21 13 20 1 22 13 21 1 @MOLECULE FDBF00146 17 17 0 0 0 SMALL GASTEIGER @ATOM 1 N -0.7810 0.9310 0.7770 N.4 1 UNK 0.2333 2 C 0.0830 -0.2480 0.7250 C.3 1 UNK 0.0179 3 C1 -0.7240 -1.3170 -0.0030 C.3 1 UNK 0.0005 4 C2 -1.9890 -0.6110 -0.4750 C.3 1 UNK -0.0071 5 C3 -1.6500 0.8640 -0.3930 C.3 1 UNK -0.0329 6 O 2.1620 -0.9510 -0.1120 O.co2 1 UNK -0.5442 7 C4 1.3290 0.1150 -0.0240 C.2 1 UNK 0.0894 8 O1 1.5690 1.2160 -0.4950 O.co2 1 UNK -0.5442 9 H -0.2181 1.7812 0.7489 H 1 UNK 0.2020 10 H1 -1.3260 0.9495 1.6390 H 1 UNK 0.2020 11 H2 0.3786 -0.6036 1.6899 H 1 UNK 0.0915 12 H3 -0.9680 -2.1199 0.6609 H 1 UNK 0.0326 13 H4 -0.1776 -1.7450 -0.8173 H 1 UNK 0.0326 14 H5 -2.8146 -0.8459 0.1639 H 1 UNK 0.0319 15 H6 -2.2787 -0.9088 -1.4610 H 1 UNK 0.0319 16 H7 -1.1372 1.1912 -1.2733 H 1 UNK 0.0814 17 H8 -2.5120 1.4933 -0.3172 H 1 UNK 0.0814 @BOND 1 1 2 1 2 1 5 1 3 2 3 1 4 2 7 1 5 3 4 1 6 4 5 1 7 6 7 ar 8 7 8 ar 9 1 9 1 10 1 10 1 11 2 11 1 12 3 12 1 13 3 13 1 14 4 14 1 15 4 15 1 16 5 16 1 17 5 17 1 @MOLECULE FDBF00147 34 35 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.2820 -1.3080 -1.0620 C.3 1 UNK -0.0612 2 O 2.0720 1.0510 -0.1760 O.3 1 UNK -0.4628 3 C1 2.3560 2.2770 -0.7140 C.2 1 UNK 0.2945 4 O1 2.4490 2.5280 -1.9080 O.2 1 UNK -0.2546 5 C2 2.1530 -1.4100 -0.2370 C.3 1 UNK 0.0242 6 C3 0.6470 -1.5440 0.1350 C.3 1 UNK -0.0277 7 C4 0.3540 -2.9090 0.8250 C.3 1 UNK -0.0222 8 C5 1.3680 -3.2020 1.9000 C.2 1 UNK -0.0806 9 C6 2.5700 -2.6170 1.9660 C.2 1 UNK -0.0621 10 C7 3.0400 -1.6580 0.9830 C.2 1 UNK -0.0423 11 C8 4.2120 -1.0220 1.1620 C.2 1 UNK -0.0522 12 C9 4.7710 -0.0090 0.2040 C.3 1 UNK 0.0773 13 C10 4.0220 0.0360 -1.1300 C.3 1 UNK 0.0146 14 C11 2.5100 -0.0730 -0.9350 C.3 1 UNK 0.1124 15 O2 6.1390 -0.3040 -0.0680 O.3 1 UNK -0.3876 16 C12 0.2820 -4.1040 -0.1310 C.3 1 UNK -0.0587 17 H -0.0531 -0.3638 -1.5104 H 1 UNK 0.0233 18 H1 -1.2990 -1.3078 -0.7295 H 1 UNK 0.0233 19 H2 -0.1421 -2.0877 -1.7813 H 1 UNK 0.0233 20 H3 2.5046 3.0576 -0.0555 H 1 UNK 0.1512 21 H4 2.3470 -2.1710 -0.9637 H 1 UNK 0.0387 22 H5 0.4354 -0.7665 0.8390 H 1 UNK 0.0311 23 H6 -0.6216 -2.7916 1.2486 H 1 UNK 0.0343 24 H7 1.1220 -3.8926 2.6263 H 1 UNK 0.0575 25 H8 3.1921 -2.8592 2.7530 H 1 UNK 0.0617 26 H9 4.7598 -1.2434 2.0082 H 1 UNK 0.0600 27 H10 4.6613 0.9436 0.6788 H 1 UNK 0.0639 28 H11 4.2424 0.9613 -1.6201 H 1 UNK 0.0329 29 H12 4.3425 -0.7971 -1.7201 H 1 UNK 0.0329 30 H13 2.0104 -0.0700 -1.8812 H 1 UNK 0.0741 31 H14 6.2036 -1.1715 -0.4971 H 1 UNK 0.2102 32 H15 1.2406 -4.2596 -0.5802 H 1 UNK 0.0235 33 H16 -0.4418 -3.9072 -0.8941 H 1 UNK 0.0235 34 H17 -0.0031 -4.9798 0.4136 H 1 UNK 0.0235 @BOND 1 4 3 2 2 13 14 1 3 13 12 1 4 1 6 1 5 14 5 1 6 14 2 1 7 3 2 1 8 5 6 1 9 5 10 1 10 16 7 1 11 15 12 1 12 6 7 1 13 12 11 1 14 7 8 1 15 10 11 2 16 10 9 1 17 8 9 2 18 1 17 1 19 1 18 1 20 1 19 1 21 3 20 1 22 5 21 1 23 6 22 1 24 7 23 1 25 8 24 1 26 9 25 1 27 11 26 1 28 12 27 1 29 13 28 1 30 13 29 1 31 14 30 1 32 15 31 1 33 16 32 1 34 16 33 1 35 16 34 1 @MOLECULE FDBF00148 37 38 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.5710 3.2890 0.3990 C.3 1 UNK 0.0421 2 C1 3.6120 4.3020 -0.0670 C.3 1 UNK -0.0552 3 O 2.0720 1.0510 -0.1760 O.3 1 UNK -0.4606 4 C2 2.3560 2.2770 -0.7140 C.2 1 UNK 0.3071 5 O1 2.4490 2.5280 -1.9080 O.2 1 UNK -0.2509 6 C3 2.1530 -1.4100 -0.2370 C.3 1 UNK 0.0216 7 C4 0.6470 -1.5440 0.1350 C.3 1 UNK -0.0368 8 C5 0.3540 -2.9090 0.8250 C.3 1 UNK -0.0248 9 C6 1.3680 -3.2020 1.9000 C.2 1 UNK -0.0809 10 C7 2.5700 -2.6170 1.9660 C.2 1 UNK -0.0621 11 C8 3.0400 -1.6580 0.9830 C.2 1 UNK -0.0426 12 C9 4.2120 -1.0220 1.1620 C.2 1 UNK -0.0522 13 C10 4.7710 -0.0090 0.2040 C.3 1 UNK 0.0773 14 C11 4.0220 0.0360 -1.1300 C.3 1 UNK 0.0146 15 C12 2.5100 -0.0730 -0.9350 C.3 1 UNK 0.1125 16 O2 6.1390 -0.3040 -0.0680 O.3 1 UNK -0.3876 17 C13 0.2820 -4.1040 -0.1310 C.3 1 UNK -0.0589 18 H 2.9205 2.7901 1.2787 H 1 UNK 0.0375 19 H1 1.6511 3.7854 0.6278 H 1 UNK 0.0375 20 H2 4.5269 3.7951 -0.2928 H 1 UNK 0.0235 21 H3 3.7836 5.0193 0.7082 H 1 UNK 0.0235 22 H4 3.2557 4.8021 -0.9432 H 1 UNK 0.0235 23 H5 2.3470 -2.1710 -0.9637 H 1 UNK 0.0385 24 H6 0.0599 -1.4710 -0.7566 H 1 UNK 0.0278 25 H7 0.3968 -0.7595 0.8183 H 1 UNK 0.0278 26 H8 -0.6216 -2.7916 1.2486 H 1 UNK 0.0341 27 H9 1.1220 -3.8926 2.6263 H 1 UNK 0.0575 28 H10 3.1921 -2.8592 2.7530 H 1 UNK 0.0617 29 H11 4.7598 -1.2434 2.0082 H 1 UNK 0.0600 30 H12 4.6613 0.9436 0.6788 H 1 UNK 0.0639 31 H13 4.2424 0.9613 -1.6201 H 1 UNK 0.0329 32 H14 4.3425 -0.7971 -1.7201 H 1 UNK 0.0329 33 H15 2.0104 -0.0700 -1.8812 H 1 UNK 0.0741 34 H16 6.2036 -1.1715 -0.4971 H 1 UNK 0.2102 35 H17 1.2406 -4.2596 -0.5802 H 1 UNK 0.0235 36 H18 -0.4418 -3.9072 -0.8941 H 1 UNK 0.0235 37 H19 -0.0031 -4.9798 0.4136 H 1 UNK 0.0235 @BOND 1 5 4 2 2 14 15 1 3 14 13 1 4 15 6 1 5 15 3 1 6 4 3 1 7 4 1 1 8 6 7 1 9 6 11 1 10 17 8 1 11 16 13 1 12 2 1 1 13 7 8 1 14 13 12 1 15 8 9 1 16 11 12 2 17 11 10 1 18 9 10 2 19 1 18 1 20 1 19 1 21 2 20 1 22 2 21 1 23 2 22 1 24 6 23 1 25 7 24 1 26 7 25 1 27 8 26 1 28 9 27 1 29 10 28 1 30 12 29 1 31 13 30 1 32 14 31 1 33 14 32 1 34 15 33 1 35 16 34 1 36 17 35 1 37 17 36 1 38 17 37 1 @MOLECULE FDBF00149 11 10 0 0 0 SMALL GASTEIGER @ATOM 1 C -4.6040 0.0090 -0.2380 C.3 1 UNK 0.0493 2 O -4.3410 1.3490 -0.6490 O.3 1 UNK -0.3946 3 C1 -6.0960 -0.1060 0.0740 C.3 1 UNK 0.0100 4 O1 -7.7820 1.3210 0.9790 O.co2 1 UNK -0.5497 5 C2 -6.5070 0.8860 1.1350 C.2 1 UNK 0.0439 6 O2 -5.7690 1.2720 2.0320 O.co2 1 UNK -0.5497 7 H -4.0316 -0.2215 0.6361 H 1 UNK 0.0561 8 H1 -4.3326 -0.6772 -1.0129 H 1 UNK 0.0561 9 H2 -4.5911 1.9601 0.0615 H 1 UNK 0.2094 10 H3 -6.3051 -1.0962 0.4215 H 1 UNK 0.0347 11 H4 -6.6472 0.1033 -0.8189 H 1 UNK 0.0347 @BOND 1 2 1 1 2 1 3 1 3 3 5 1 4 4 5 ar 5 5 6 ar 6 1 7 1 7 1 8 1 8 2 9 1 9 3 10 1 10 3 11 1 @MOLECULE FDBF00150 37 38 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.2820 -1.3080 -1.0620 C.3 1 UNK -0.0519 2 O 2.0720 1.0510 -0.1760 O.3 1 UNK -0.4628 3 C1 2.3560 2.2770 -0.7140 C.2 1 UNK 0.2945 4 O1 2.4490 2.5280 -1.9080 O.2 1 UNK -0.2546 5 C2 2.1530 -1.4100 -0.2370 C.3 1 UNK 0.0244 6 C3 0.6470 -1.5440 0.1350 C.3 1 UNK -0.0251 7 C4 0.3540 -2.9090 0.8250 C.3 1 UNK -0.0219 8 C5 1.3680 -3.2020 1.9000 C.2 1 UNK -0.0806 9 C6 2.5700 -2.6170 1.9660 C.2 1 UNK -0.0621 10 C7 3.0400 -1.6580 0.9830 C.2 1 UNK -0.0423 11 C8 4.2120 -1.0220 1.1620 C.2 1 UNK -0.0522 12 C9 4.7710 -0.0090 0.2040 C.3 1 UNK 0.0773 13 C10 4.0220 0.0360 -1.1300 C.3 1 UNK 0.0146 14 C11 2.5100 -0.0730 -0.9350 C.3 1 UNK 0.1125 15 O2 6.1390 -0.3040 -0.0680 O.3 1 UNK -0.3876 16 C12 0.2820 -4.1040 -0.1310 C.3 1 UNK -0.0587 17 C13 -1.7430 -1.2620 -0.6170 C.3 1 UNK -0.0650 18 H -0.0273 -0.3777 -1.5251 H 1 UNK 0.0266 19 H1 -0.1604 -2.1152 -1.7537 H 1 UNK 0.0266 20 H2 2.5046 3.0576 -0.0555 H 1 UNK 0.1512 21 H3 2.3470 -2.1710 -0.9637 H 1 UNK 0.0388 22 H4 0.4354 -0.7665 0.8390 H 1 UNK 0.0313 23 H5 -0.6216 -2.7916 1.2486 H 1 UNK 0.0343 24 H6 1.1220 -3.8926 2.6263 H 1 UNK 0.0575 25 H7 3.1921 -2.8592 2.7530 H 1 UNK 0.0617 26 H8 4.7598 -1.2434 2.0082 H 1 UNK 0.0600 27 H9 4.6613 0.9436 0.6788 H 1 UNK 0.0639 28 H10 4.2424 0.9613 -1.6201 H 1 UNK 0.0329 29 H11 4.3425 -0.7971 -1.7201 H 1 UNK 0.0329 30 H12 2.0104 -0.0700 -1.8812 H 1 UNK 0.0741 31 H13 6.2036 -1.1715 -0.4971 H 1 UNK 0.2102 32 H14 1.2406 -4.2596 -0.5802 H 1 UNK 0.0235 33 H15 -0.4418 -3.9072 -0.8941 H 1 UNK 0.0235 34 H16 -0.0031 -4.9798 0.4136 H 1 UNK 0.0235 35 H17 -1.8796 -0.4583 0.0760 H 1 UNK 0.0230 36 H18 -2.0016 -2.1872 -0.1457 H 1 UNK 0.0230 37 H19 -2.3709 -1.1083 -1.4697 H 1 UNK 0.0230 @BOND 1 4 3 2 2 13 14 1 3 13 12 1 4 1 17 1 5 1 6 1 6 14 5 1 7 14 2 1 8 3 2 1 9 5 6 1 10 5 10 1 11 16 7 1 12 15 12 1 13 6 7 1 14 12 11 1 15 7 8 1 16 10 11 2 17 10 9 1 18 8 9 2 19 1 18 1 20 1 19 1 21 3 20 1 22 5 21 1 23 6 22 1 24 7 23 1 25 8 24 1 26 9 25 1 27 11 26 1 28 12 27 1 29 13 28 1 30 13 29 1 31 14 30 1 32 15 31 1 33 16 32 1 34 16 33 1 35 16 34 1 36 17 35 1 37 17 36 1 38 17 37 1 @MOLECULE FDBF00151 13 12 0 0 0 SMALL GASTEIGER @ATOM 1 C -4.6040 0.0090 -0.2380 C.3 1 UNK 0.0463 2 O -4.3410 1.3490 -0.6490 O.3 1 UNK -0.3949 3 C1 -4.2120 -0.9590 -1.3610 C.3 1 UNK -0.0064 4 C2 -2.7260 -0.9400 -1.7500 C.3 1 UNK 0.0463 5 O1 -2.5200 -1.8870 -2.8010 O.3 1 UNK -0.3949 6 H -4.0330 -0.2131 0.6392 H 1 UNK 0.0558 7 H1 -5.6466 -0.0990 -0.0232 H 1 UNK 0.0558 8 H2 -3.3960 1.4478 -0.8440 H 1 UNK 0.2094 9 H3 -4.4590 -1.9509 -1.0446 H 1 UNK 0.0309 10 H4 -4.7509 -0.6414 -2.2291 H 1 UNK 0.0309 11 H5 -2.4537 0.0383 -2.0872 H 1 UNK 0.0558 12 H6 -2.1223 -1.1942 -0.9039 H 1 UNK 0.0558 13 H7 -3.0707 -1.6490 -3.5632 H 1 UNK 0.2094 @BOND 1 5 4 1 2 4 3 1 3 3 1 1 4 2 1 1 5 1 6 1 6 1 7 1 7 2 8 1 8 3 9 1 9 3 10 1 10 4 11 1 11 4 12 1 12 5 13 1 @MOLECULE FDBF00152 14 13 0 0 0 SMALL GASTEIGER @ATOM 1 C -4.6040 0.0090 -0.2380 C.3 1 UNK 0.0575 2 O -4.3410 1.3490 -0.6490 O.3 1 UNK -0.3917 3 C1 -4.2120 -0.9590 -1.3610 C.3 1 UNK -0.0386 4 C2 -6.0960 -0.1060 0.0740 C.3 1 UNK 0.0126 5 O1 -7.7820 1.3210 0.9790 O.co2 1 UNK -0.5497 6 C3 -6.5070 0.8860 1.1350 C.2 1 UNK 0.0442 7 O2 -5.7690 1.2720 2.0320 O.co2 1 UNK -0.5497 8 H -4.0328 -0.2395 0.6320 H 1 UNK 0.0594 9 H1 -4.8673 1.5546 -1.4375 H 1 UNK 0.2098 10 H2 -4.7725 -0.7281 -2.2427 H 1 UNK 0.0255 11 H3 -4.4234 -1.9628 -1.0566 H 1 UNK 0.0255 12 H4 -3.1666 -0.8615 -1.5672 H 1 UNK 0.0255 13 H5 -6.3051 -1.0962 0.4215 H 1 UNK 0.0350 14 H6 -6.6472 0.1033 -0.8189 H 1 UNK 0.0350 @BOND 1 3 1 1 2 2 1 1 3 1 4 1 4 4 6 1 5 5 6 ar 6 6 7 ar 7 1 8 1 8 2 9 1 9 3 10 1 10 3 11 1 11 3 12 1 12 4 13 1 13 4 14 1 @MOLECULE FDBF00153 40 41 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.5710 3.2890 0.3990 C.3 1 UNK 0.0421 2 C1 3.6120 4.3020 -0.0670 C.3 1 UNK -0.0552 3 C2 -0.2820 -1.3080 -1.0620 C.3 1 UNK -0.0612 4 O 2.0720 1.0510 -0.1760 O.3 1 UNK -0.4606 5 C3 2.3560 2.2770 -0.7140 C.2 1 UNK 0.3071 6 O1 2.4490 2.5280 -1.9080 O.2 1 UNK -0.2509 7 C4 2.1530 -1.4100 -0.2370 C.3 1 UNK 0.0242 8 C5 0.6470 -1.5440 0.1350 C.3 1 UNK -0.0277 9 C6 0.3540 -2.9090 0.8250 C.3 1 UNK -0.0222 10 C7 1.3680 -3.2020 1.9000 C.2 1 UNK -0.0806 11 C8 2.5700 -2.6170 1.9660 C.2 1 UNK -0.0621 12 C9 3.0400 -1.6580 0.9830 C.2 1 UNK -0.0423 13 C10 4.2120 -1.0220 1.1620 C.2 1 UNK -0.0522 14 C11 4.7710 -0.0090 0.2040 C.3 1 UNK 0.0773 15 C12 4.0220 0.0360 -1.1300 C.3 1 UNK 0.0146 16 C13 2.5100 -0.0730 -0.9350 C.3 1 UNK 0.1127 17 O2 6.1390 -0.3040 -0.0680 O.3 1 UNK -0.3876 18 C14 0.2820 -4.1040 -0.1310 C.3 1 UNK -0.0587 19 H 2.9205 2.7901 1.2787 H 1 UNK 0.0375 20 H1 1.6511 3.7854 0.6278 H 1 UNK 0.0375 21 H2 4.5269 3.7951 -0.2928 H 1 UNK 0.0235 22 H3 3.7836 5.0193 0.7082 H 1 UNK 0.0235 23 H4 3.2557 4.8021 -0.9432 H 1 UNK 0.0235 24 H5 -0.0531 -0.3638 -1.5104 H 1 UNK 0.0233 25 H6 -1.2990 -1.3078 -0.7295 H 1 UNK 0.0233 26 H7 -0.1421 -2.0877 -1.7813 H 1 UNK 0.0233 27 H8 2.3470 -2.1710 -0.9637 H 1 UNK 0.0387 28 H9 0.4354 -0.7665 0.8390 H 1 UNK 0.0311 29 H10 -0.6216 -2.7916 1.2486 H 1 UNK 0.0343 30 H11 1.1220 -3.8926 2.6263 H 1 UNK 0.0575 31 H12 3.1921 -2.8592 2.7530 H 1 UNK 0.0617 32 H13 4.7598 -1.2434 2.0082 H 1 UNK 0.0600 33 H14 4.6613 0.9436 0.6788 H 1 UNK 0.0639 34 H15 4.2424 0.9613 -1.6201 H 1 UNK 0.0329 35 H16 4.3425 -0.7971 -1.7201 H 1 UNK 0.0329 36 H17 2.0104 -0.0700 -1.8812 H 1 UNK 0.0741 37 H18 6.2036 -1.1715 -0.4971 H 1 UNK 0.2102 38 H19 1.2406 -4.2596 -0.5802 H 1 UNK 0.0235 39 H20 -0.4418 -3.9072 -0.8941 H 1 UNK 0.0235 40 H21 -0.0031 -4.9798 0.4136 H 1 UNK 0.0235 @BOND 1 6 5 2 2 15 16 1 3 15 14 1 4 3 8 1 5 16 7 1 6 16 4 1 7 5 4 1 8 5 1 1 9 7 8 1 10 7 12 1 11 18 9 1 12 17 14 1 13 2 1 1 14 8 9 1 15 14 13 1 16 9 10 1 17 12 13 2 18 12 11 1 19 10 11 2 20 1 19 1 21 1 20 1 22 2 21 1 23 2 22 1 24 2 23 1 25 3 24 1 26 3 25 1 27 3 26 1 28 7 27 1 29 8 28 1 30 9 29 1 31 10 30 1 32 11 31 1 33 13 32 1 34 14 33 1 35 15 34 1 36 15 35 1 37 16 36 1 38 17 37 1 39 18 38 1 40 18 39 1 41 18 40 1 @MOLECULE FDBF00154 15 14 0 0 0 SMALL GASTEIGER @ATOM 1 C -4.2120 -0.9590 -1.3610 C.3 1 UNK -0.0390 2 C1 -0.2820 -1.3080 -1.0620 C.3 1 UNK -0.0629 3 C2 -2.7260 -0.9400 -1.7500 C.3 1 UNK 0.0522 4 O -2.5200 -1.8870 -2.8010 O.3 1 UNK -0.3921 5 C3 -1.7430 -1.2620 -0.6170 C.3 1 UNK -0.0300 6 H -4.8080 -0.7229 -2.2177 H 1 UNK 0.0254 7 H1 -4.3889 -0.2353 -0.5930 H 1 UNK 0.0254 8 H2 -4.4741 -1.9321 -1.0013 H 1 UNK 0.0254 9 H3 0.3397 -1.5368 -0.2218 H 1 UNK 0.0231 10 H4 -0.0017 -0.3571 -1.4647 H 1 UNK 0.0231 11 H5 -0.1609 -2.0623 -1.8112 H 1 UNK 0.0231 12 H6 -2.5180 0.0681 -2.0424 H 1 UNK 0.0590 13 H7 -2.7236 -2.7785 -2.4774 H 1 UNK 0.2098 14 H8 -2.0011 -2.2163 -0.2076 H 1 UNK 0.0287 15 H9 -1.8253 -0.4725 0.1005 H 1 UNK 0.0287 @BOND 1 4 3 1 2 3 1 1 3 3 5 1 4 2 5 1 5 1 6 1 6 1 7 1 7 1 8 1 8 2 9 1 9 2 10 1 10 2 11 1 11 3 12 1 12 4 13 1 13 5 14 1 14 5 15 1 @MOLECULE FDBF00155 16 15 0 0 0 SMALL GASTEIGER @ATOM 1 C -4.6040 0.0090 -0.2380 C.3 1 UNK 0.0465 2 O -4.3410 1.3490 -0.6490 O.3 1 UNK -0.3949 3 C1 -4.2120 -0.9590 -1.3610 C.3 1 UNK -0.0038 4 C2 -2.7260 -0.9400 -1.7500 C.3 1 UNK 0.0545 5 O1 -2.5200 -1.8870 -2.8010 O.3 1 UNK -0.3920 6 C3 -1.7430 -1.2620 -0.6170 C.3 1 UNK -0.0389 7 H -4.0330 -0.2131 0.6392 H 1 UNK 0.0558 8 H1 -5.6466 -0.0990 -0.0232 H 1 UNK 0.0558 9 H2 -3.3960 1.4478 -0.8440 H 1 UNK 0.2094 10 H3 -4.4590 -1.9509 -1.0446 H 1 UNK 0.0312 11 H4 -4.7509 -0.6414 -2.2291 H 1 UNK 0.0312 12 H5 -2.5180 0.0681 -2.0424 H 1 UNK 0.0591 13 H6 -2.7236 -2.7785 -2.4774 H 1 UNK 0.2098 14 H7 -1.9033 -2.2648 -0.2800 H 1 UNK 0.0254 15 H8 -1.9002 -0.5834 0.1952 H 1 UNK 0.0254 16 H9 -0.7400 -1.1624 -0.9760 H 1 UNK 0.0254 @BOND 1 5 4 1 2 4 3 1 3 4 6 1 4 3 1 1 5 2 1 1 6 1 7 1 7 1 8 1 8 2 9 1 9 3 10 1 10 3 11 1 11 4 12 1 12 5 13 1 13 6 14 1 14 6 15 1 15 6 16 1 @MOLECULE FDBF00156 19 18 0 0 0 SMALL GASTEIGER @ATOM 1 C -4.6040 0.0090 -0.2380 C.3 1 UNK 0.0465 2 O -4.3410 1.3490 -0.6490 O.3 1 UNK -0.3949 3 C1 -4.2120 -0.9590 -1.3610 C.3 1 UNK -0.0036 4 C2 -0.2820 -1.3080 -1.0620 C.3 1 UNK -0.0629 5 C3 -2.7260 -0.9400 -1.7500 C.3 1 UNK 0.0571 6 O1 -2.5200 -1.8870 -2.8010 O.3 1 UNK -0.3917 7 C4 -1.7430 -1.2620 -0.6170 C.3 1 UNK -0.0296 8 H -4.0330 -0.2131 0.6392 H 1 UNK 0.0558 9 H1 -5.6466 -0.0990 -0.0232 H 1 UNK 0.0558 10 H2 -3.3960 1.4478 -0.8440 H 1 UNK 0.2094 11 H3 -4.4590 -1.9509 -1.0446 H 1 UNK 0.0312 12 H4 -4.7509 -0.6414 -2.2291 H 1 UNK 0.0312 13 H5 0.3397 -1.5368 -0.2218 H 1 UNK 0.0231 14 H6 -0.0017 -0.3571 -1.4647 H 1 UNK 0.0231 15 H7 -0.1609 -2.0623 -1.8112 H 1 UNK 0.0231 16 H8 -2.5180 0.0681 -2.0424 H 1 UNK 0.0594 17 H9 -2.7236 -2.7785 -2.4774 H 1 UNK 0.2098 18 H10 -2.0011 -2.2163 -0.2076 H 1 UNK 0.0287 19 H11 -1.8253 -0.4725 0.1005 H 1 UNK 0.0287 @BOND 1 6 5 1 2 5 3 1 3 5 7 1 4 3 1 1 5 4 7 1 6 2 1 1 7 1 8 1 8 1 9 1 9 2 10 1 10 3 11 1 11 3 12 1 12 4 13 1 13 4 14 1 14 4 15 1 15 5 16 1 16 6 17 1 17 7 18 1 18 7 19 1 @MOLECULE FDBF00157 31 32 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.0720 1.0510 -0.1760 O.3 1 UNK -0.4628 2 C 2.3560 2.2770 -0.7140 C.2 1 UNK 0.2945 3 O1 2.4490 2.5280 -1.9080 O.2 1 UNK -0.2546 4 C1 2.1530 -1.4100 -0.2370 C.3 1 UNK 0.0216 5 C2 0.6470 -1.5440 0.1350 C.3 1 UNK -0.0368 6 C3 0.3540 -2.9090 0.8250 C.3 1 UNK -0.0248 7 C4 1.3680 -3.2020 1.9000 C.2 1 UNK -0.0809 8 C5 2.5700 -2.6170 1.9660 C.2 1 UNK -0.0621 9 C6 3.0400 -1.6580 0.9830 C.2 1 UNK -0.0426 10 C7 4.2120 -1.0220 1.1620 C.2 1 UNK -0.0522 11 C8 4.7710 -0.0090 0.2040 C.3 1 UNK 0.0773 12 C9 4.0220 0.0360 -1.1300 C.3 1 UNK 0.0146 13 C10 2.5100 -0.0730 -0.9350 C.3 1 UNK 0.1122 14 O2 6.1390 -0.3040 -0.0680 O.3 1 UNK -0.3876 15 C11 0.2820 -4.1040 -0.1310 C.3 1 UNK -0.0589 16 H 2.5046 3.0576 -0.0555 H 1 UNK 0.1512 17 H1 2.3470 -2.1710 -0.9637 H 1 UNK 0.0385 18 H2 0.0599 -1.4710 -0.7566 H 1 UNK 0.0278 19 H3 0.3968 -0.7595 0.8183 H 1 UNK 0.0278 20 H4 -0.6216 -2.7916 1.2486 H 1 UNK 0.0341 21 H5 1.1220 -3.8926 2.6263 H 1 UNK 0.0575 22 H6 3.1921 -2.8592 2.7530 H 1 UNK 0.0617 23 H7 4.7598 -1.2434 2.0082 H 1 UNK 0.0600 24 H8 4.6613 0.9436 0.6788 H 1 UNK 0.0639 25 H9 4.3522 -0.7784 -1.7404 H 1 UNK 0.0329 26 H10 4.2305 0.9757 -1.5974 H 1 UNK 0.0329 27 H11 2.0104 -0.0700 -1.8812 H 1 UNK 0.0741 28 H12 6.2036 -1.1715 -0.4971 H 1 UNK 0.2102 29 H13 1.2406 -4.2596 -0.5802 H 1 UNK 0.0235 30 H14 -0.4418 -3.9072 -0.8941 H 1 UNK 0.0235 31 H15 -0.0031 -4.9798 0.4136 H 1 UNK 0.0235 @BOND 1 1 13 1 2 1 2 1 3 2 3 2 4 4 5 1 5 4 13 1 6 4 9 1 7 5 6 1 8 6 7 1 9 6 15 1 10 7 8 2 11 8 9 1 12 9 10 2 13 10 11 1 14 11 14 1 15 11 12 1 16 12 13 1 17 2 16 1 18 4 17 1 19 5 18 1 20 5 19 1 21 6 20 1 22 7 21 1 23 8 22 1 24 10 23 1 25 11 24 1 26 12 25 1 27 12 26 1 28 13 27 1 29 14 28 1 30 15 29 1 31 15 30 1 32 15 31 1 @MOLECULE FDBF00158 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.6450 -3.1030 -0.4300 C.3 1 UNK 0.0361 2 O 4.4710 -4.0540 0.2270 O.3 1 UNK -0.3862 3 C1 5.0670 -4.9550 -0.6980 C.3 1 UNK 0.0361 4 H 3.2145 -2.4436 0.2944 H 1 UNK 0.0523 5 H1 2.8651 -3.6117 -0.9572 H 1 UNK 0.0523 6 H2 4.2332 -2.5374 -1.1221 H 1 UNK 0.0523 7 H3 5.6802 -5.6548 -0.1696 H 1 UNK 0.0523 8 H4 5.6686 -4.4069 -1.3926 H 1 UNK 0.0523 9 H5 4.3005 -5.4812 -1.2277 H 1 UNK 0.0523 @BOND 1 3 2 1 2 1 2 1 3 1 4 1 4 1 5 1 5 1 6 1 6 3 7 1 7 3 8 1 8 3 9 1 @MOLECULE FDBF00159 11 10 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.7090 3.4200 -0.3000 C.3 1 UNK 0.0580 2 O 2.3470 2.1360 0.1850 O.3 1 UNK -0.3032 3 N 0.9750 1.9620 -0.0260 N.4 1 UNK -0.2046 4 C1 0.5600 0.8020 0.3940 C.3 1 UNK 0.0100 5 H 3.7567 3.5760 -0.1489 H 1 UNK 0.0544 6 H1 2.1571 4.1693 0.2280 H 1 UNK 0.0544 7 H2 2.4860 3.4826 -1.3446 H 1 UNK 0.0544 8 H3 0.7832 2.0384 -1.0249 H 1 UNK 0.1535 9 H4 0.7564 0.7109 1.4419 H 1 UNK 0.0411 10 H5 1.0745 0.0265 -0.1340 H 1 UNK 0.0411 11 H6 -0.4921 0.7150 0.2194 H 1 UNK 0.0411 @BOND 1 1 2 1 2 3 2 1 3 3 4 1 4 1 5 1 5 1 6 1 6 1 7 1 7 3 8 1 8 4 9 1 9 4 10 1 10 4 11 1 @MOLECULE FDBF00160 11 10 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.4820 -0.2350 1.0340 C.3 1 UNK -0.0504 2 O 2.3470 2.1360 0.1850 O.3 1 UNK -0.3150 3 N 0.9750 1.9620 -0.0260 N.4 1 UNK -0.2045 4 C1 0.5600 0.8020 0.3940 C.3 1 UNK 0.0184 5 H 0.9145 -1.1035 1.2959 H 1 UNK 0.0243 6 H1 1.9275 0.1789 1.9144 H 1 UNK 0.0243 7 H2 2.2496 -0.5065 0.3398 H 1 UNK 0.0243 8 H3 2.6160 3.0093 -0.1403 H 1 UNK 0.2363 9 H4 0.7832 2.0384 -1.0249 H 1 UNK 0.1535 10 H5 0.1222 0.3213 -0.4558 H 1 UNK 0.0444 11 H6 -0.0513 1.0841 1.2257 H 1 UNK 0.0444 @BOND 1 3 2 1 2 3 4 1 3 4 1 1 4 1 5 1 5 1 6 1 6 1 7 1 7 2 8 1 8 3 9 1 9 4 10 1 10 4 11 1 @MOLECULE FDBF00161 18 18 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.8920 0.4740 0.2430 C.ar 1 UNK -0.0313 2 C1 -1.8450 1.4920 0.2750 C.ar 1 UNK -0.0573 3 C2 -3.1980 1.1860 0.1340 C.ar 1 UNK -0.0615 4 C3 -3.5990 -0.1390 -0.0400 C.ar 1 UNK -0.0617 5 C4 -2.6470 -1.1570 -0.0720 C.ar 1 UNK -0.0615 6 C5 -1.2940 -0.8510 0.0690 C.ar 1 UNK -0.0573 7 O 2.3470 2.1360 0.1850 O.3 1 UNK -0.3147 8 N 0.9750 1.9620 -0.0260 N.4 1 UNK -0.1999 9 C6 0.5600 0.8020 0.3940 C.3 1 UNK 0.0463 10 H -1.5485 2.4722 0.4031 H 1 UNK 0.0621 11 H1 -3.9028 1.9395 0.1583 H 1 UNK 0.0618 12 H2 -4.6003 -0.3655 -0.1450 H 1 UNK 0.0618 13 H3 -2.9437 -2.1371 -0.2001 H 1 UNK 0.0618 14 H4 -0.5895 -1.6047 0.0447 H 1 UNK 0.0621 15 H5 2.6160 3.0093 -0.1403 H 1 UNK 0.2363 16 H6 0.7832 2.0384 -1.0249 H 1 UNK 0.1539 17 H7 0.7926 0.7402 1.4366 H 1 UNK 0.0496 18 H8 1.0584 0.0971 -0.2381 H 1 UNK 0.0496 @BOND 1 5 4 ar 2 5 6 ar 3 4 3 ar 4 8 7 1 5 8 9 1 6 6 1 ar 7 3 2 ar 8 1 2 ar 9 1 9 1 10 2 10 1 11 3 11 1 12 4 12 1 13 5 13 1 14 6 14 1 15 7 15 1 16 8 16 1 17 9 17 1 18 9 18 1 @MOLECULE FDBF00162 15 15 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.8920 0.4740 0.2430 C.ar 1 UNK -0.0617 2 C1 -1.8450 1.4920 0.2750 C.ar 1 UNK -0.0612 3 C2 -3.1980 1.1860 0.1340 C.ar 1 UNK -0.0501 4 C3 -3.5990 -0.1390 -0.0400 C.ar 1 UNK 0.0548 5 C4 -2.6470 -1.1570 -0.0720 C.ar 1 UNK -0.0501 6 C5 -1.2940 -0.8510 0.0690 C.ar 1 UNK -0.0612 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 0.4174 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 0.1094 0.7004 0.3479 H 1 UNK 0.0618 12 H1 -1.5485 2.4722 0.4031 H 1 UNK 0.0618 13 H2 -3.9028 1.9395 0.1583 H 1 UNK 0.0623 14 H3 -2.9437 -2.1371 -0.2001 H 1 UNK 0.0623 15 H4 -0.5895 -1.6047 0.0447 H 1 UNK 0.0618 @BOND 1 10 8 1 2 7 8 1 3 8 4 1 4 8 9 1 5 5 4 ar 6 5 6 ar 7 4 3 ar 8 6 1 ar 9 3 2 ar 10 1 2 ar 11 1 11 1 12 2 12 1 13 3 13 1 14 5 14 1 15 6 15 1 @MOLECULE FDBF00163 14 13 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.4820 -0.2350 1.0340 C.3 1 UNK -0.0504 2 C1 2.7090 3.4200 -0.3000 C.3 1 UNK 0.0580 3 O 2.3470 2.1360 0.1850 O.3 1 UNK -0.3030 4 N 0.9750 1.9620 -0.0260 N.4 1 UNK -0.2018 5 C2 0.5600 0.8020 0.3940 C.3 1 UNK 0.0187 6 H 0.9145 -1.1035 1.2959 H 1 UNK 0.0243 7 H1 1.9275 0.1789 1.9144 H 1 UNK 0.0243 8 H2 2.2496 -0.5065 0.3398 H 1 UNK 0.0243 9 H3 3.7567 3.5760 -0.1489 H 1 UNK 0.0544 10 H4 2.1571 4.1693 0.2280 H 1 UNK 0.0544 11 H5 2.4860 3.4826 -1.3446 H 1 UNK 0.0544 12 H6 0.7832 2.0384 -1.0249 H 1 UNK 0.1538 13 H7 0.1222 0.3213 -0.4558 H 1 UNK 0.0445 14 H8 -0.0513 1.0841 1.2257 H 1 UNK 0.0445 @BOND 1 2 3 1 2 4 3 1 3 4 5 1 4 5 1 1 5 1 6 1 6 1 7 1 7 1 8 1 8 2 9 1 9 2 10 1 10 2 11 1 11 4 12 1 12 5 13 1 13 5 14 1 @MOLECULE FDBF00164 21 21 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.8920 0.4740 0.2430 C.ar 1 UNK -0.0313 2 C1 -1.8450 1.4920 0.2750 C.ar 1 UNK -0.0573 3 C2 -3.1980 1.1860 0.1340 C.ar 1 UNK -0.0615 4 C3 -3.5990 -0.1390 -0.0400 C.ar 1 UNK -0.0617 5 C4 -2.6470 -1.1570 -0.0720 C.ar 1 UNK -0.0615 6 C5 -1.2940 -0.8510 0.0690 C.ar 1 UNK -0.0573 7 C6 2.7090 3.4200 -0.3000 C.3 1 UNK 0.0580 8 O 2.3470 2.1360 0.1850 O.3 1 UNK -0.3027 9 N 0.9750 1.9620 -0.0260 N.4 1 UNK -0.1972 10 C7 0.5600 0.8020 0.3940 C.3 1 UNK 0.0465 11 H -1.5485 2.4722 0.4031 H 1 UNK 0.0621 12 H1 -3.9028 1.9395 0.1583 H 1 UNK 0.0618 13 H2 -4.6003 -0.3655 -0.1450 H 1 UNK 0.0618 14 H3 -2.9437 -2.1371 -0.2001 H 1 UNK 0.0618 15 H4 -0.5895 -1.6047 0.0447 H 1 UNK 0.0621 16 H5 3.7567 3.5760 -0.1489 H 1 UNK 0.0544 17 H6 2.1571 4.1693 0.2280 H 1 UNK 0.0544 18 H7 2.4860 3.4826 -1.3446 H 1 UNK 0.0544 19 H8 0.7832 2.0384 -1.0249 H 1 UNK 0.1541 20 H9 0.7926 0.7402 1.4366 H 1 UNK 0.0496 21 H10 1.0584 0.0971 -0.2381 H 1 UNK 0.0496 @BOND 1 7 8 1 2 5 4 ar 3 5 6 ar 4 4 3 ar 5 9 8 1 6 9 10 1 7 6 1 ar 8 3 2 ar 9 1 2 ar 10 1 10 1 11 2 11 1 12 3 12 1 13 4 13 1 14 5 14 1 15 6 15 1 16 7 16 1 17 7 17 1 18 7 18 1 19 9 19 1 20 10 20 1 21 10 21 1 @MOLECULE FDBF00165 14 13 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.1340 -1.1240 -0.0250 C.3 1 UNK -0.0641 2 C1 1.4820 -0.2350 1.0340 C.3 1 UNK -0.0411 3 O 2.3470 2.1360 0.1850 O.3 1 UNK -0.3150 4 N 0.9750 1.9620 -0.0260 N.4 1 UNK -0.2042 5 C2 0.5600 0.8020 0.3940 C.3 1 UNK 0.0210 6 H 2.7720 -1.8381 0.4524 H 1 UNK 0.0230 7 H1 2.7120 -0.5190 -0.6919 H 1 UNK 0.0230 8 H2 1.3743 -1.6372 -0.5767 H 1 UNK 0.0230 9 H3 2.2475 0.2710 1.5843 H 1 UNK 0.0276 10 H4 0.8974 -0.8537 1.6823 H 1 UNK 0.0276 11 H5 2.6160 3.0093 -0.1403 H 1 UNK 0.2363 12 H6 0.7832 2.0384 -1.0249 H 1 UNK 0.1535 13 H7 0.1222 0.3213 -0.4558 H 1 UNK 0.0447 14 H8 -0.0513 1.0841 1.2257 H 1 UNK 0.0447 @BOND 1 4 3 1 2 4 5 1 3 1 2 1 4 5 2 1 5 1 6 1 6 1 7 1 7 1 8 1 8 2 9 1 9 2 10 1 10 3 11 1 11 4 12 1 12 5 13 1 13 5 14 1 @MOLECULE FDBF00166 21 21 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.4820 -0.2350 1.0340 C.3 1 UNK -0.0434 2 C1 -0.8920 0.4740 0.2430 C.ar 1 UNK -0.0286 3 C2 -1.8450 1.4920 0.2750 C.ar 1 UNK -0.0570 4 C3 -3.1980 1.1860 0.1340 C.ar 1 UNK -0.0615 5 C4 -3.5990 -0.1390 -0.0400 C.ar 1 UNK -0.0617 6 C5 -2.6470 -1.1570 -0.0720 C.ar 1 UNK -0.0615 7 C6 -1.2940 -0.8510 0.0690 C.ar 1 UNK -0.0570 8 O 2.3470 2.1360 0.1850 O.3 1 UNK -0.3145 9 N 0.9750 1.9620 -0.0260 N.4 1 UNK -0.1971 10 C7 0.5600 0.8020 0.3940 C.3 1 UNK 0.0547 11 H 2.4803 0.1485 1.0688 H 1 UNK 0.0249 12 H1 1.4652 -1.1337 0.4536 H 1 UNK 0.0249 13 H2 1.1461 -0.4459 2.0278 H 1 UNK 0.0249 14 H3 -1.5485 2.4722 0.4031 H 1 UNK 0.0621 15 H4 -3.9028 1.9395 0.1583 H 1 UNK 0.0618 16 H5 -4.6003 -0.3655 -0.1450 H 1 UNK 0.0618 17 H6 -2.9437 -2.1371 -0.2001 H 1 UNK 0.0618 18 H7 -0.5895 -1.6047 0.0447 H 1 UNK 0.0621 19 H8 2.6160 3.0093 -0.1403 H 1 UNK 0.2363 20 H9 0.7832 2.0384 -1.0249 H 1 UNK 0.1542 21 H10 1.6149 0.9474 0.4983 H 1 UNK 0.0530 @BOND 1 6 5 ar 2 6 7 ar 3 5 4 ar 4 9 8 1 5 9 10 1 6 7 2 ar 7 4 3 ar 8 2 3 ar 9 2 10 1 10 10 1 1 11 1 11 1 12 1 12 1 13 1 13 1 14 3 14 1 15 4 15 1 16 5 16 1 17 6 17 1 18 7 18 1 19 8 19 1 20 9 20 1 21 10 21 1 @MOLECULE FDBF00167 21 21 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.8920 0.4740 0.2430 C.ar 1 UNK -0.0313 2 C1 -1.8450 1.4920 0.2750 C.ar 1 UNK -0.0567 3 C2 -3.1980 1.1860 0.1340 C.ar 1 UNK -0.0498 4 C3 -3.5990 -0.1390 -0.0400 C.ar 1 UNK 0.0548 5 C4 -2.6470 -1.1570 -0.0720 C.ar 1 UNK -0.0498 6 C5 -1.2940 -0.8510 0.0690 C.ar 1 UNK -0.0567 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 0.4174 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 -0.3147 12 N 0.9750 1.9620 -0.0260 N.4 1 UNK -0.1999 13 C7 0.5600 0.8020 0.3940 C.3 1 UNK 0.0463 14 H -1.5485 2.4722 0.4031 H 1 UNK 0.0621 15 H1 -3.9028 1.9395 0.1583 H 1 UNK 0.0623 16 H2 -2.9437 -2.1371 -0.2001 H 1 UNK 0.0623 17 H3 -0.5895 -1.6047 0.0447 H 1 UNK 0.0621 18 H4 2.6160 3.0093 -0.1403 H 1 UNK 0.2363 19 H5 0.7832 2.0384 -1.0249 H 1 UNK 0.1539 20 H6 0.7926 0.7402 1.4366 H 1 UNK 0.0496 21 H7 1.0584 0.0971 -0.2381 H 1 UNK 0.0496 @BOND 1 10 8 1 2 7 8 1 3 8 4 1 4 8 9 1 5 5 4 ar 6 5 6 ar 7 4 3 ar 8 12 11 1 9 12 13 1 10 6 1 ar 11 3 2 ar 12 1 2 ar 13 1 13 1 14 2 14 1 15 3 15 1 16 5 16 1 17 6 17 1 18 11 18 1 19 12 19 1 20 13 20 1 21 13 21 1 @MOLECULE FDBF00168 12 11 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.0250 -2.1860 0.6150 C.3 1 UNK -0.0416 2 C1 3.6450 -3.1030 -0.4300 C.3 1 UNK 0.0445 3 O 4.4710 -4.0540 0.2270 O.3 1 UNK -0.3832 4 C2 5.0670 -4.9550 -0.6980 C.3 1 UNK 0.0364 5 H 2.4001 -1.4648 0.1310 H 1 UNK 0.0252 6 H1 3.8008 -1.6821 1.1527 H 1 UNK 0.0252 7 H2 2.4383 -2.7665 1.2959 H 1 UNK 0.0252 8 H3 2.8713 -3.6097 -0.9682 H 1 UNK 0.0557 9 H4 4.2292 -2.5277 -1.1175 H 1 UNK 0.0557 10 H5 5.6802 -5.6548 -0.1696 H 1 UNK 0.0523 11 H6 5.6686 -4.4069 -1.3926 H 1 UNK 0.0523 12 H7 4.3005 -5.4812 -1.2277 H 1 UNK 0.0523 @BOND 1 4 3 1 2 2 3 1 3 2 1 1 4 1 5 1 5 1 6 1 6 1 7 1 7 2 8 1 8 2 9 1 9 4 10 1 10 4 11 1 11 4 12 1 @MOLECULE FDBF00169 15 14 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.1340 -1.1240 -0.0250 C.3 1 UNK -0.0632 2 C1 3.0250 -2.1860 0.6150 C.3 1 UNK -0.0323 3 C2 3.6450 -3.1030 -0.4300 C.3 1 UNK 0.0471 4 O 4.4710 -4.0540 0.2270 O.3 1 UNK -0.3830 5 C3 5.0670 -4.9550 -0.6980 C.3 1 UNK 0.0364 6 H 1.7175 -0.5006 0.7384 H 1 UNK 0.0230 7 H1 1.3439 -1.6006 -0.5668 H 1 UNK 0.0230 8 H2 2.7162 -0.5266 -0.6951 H 1 UNK 0.0230 9 H3 3.8081 -1.7002 1.1588 H 1 UNK 0.0285 10 H4 2.4198 -2.7820 1.2657 H 1 UNK 0.0285 11 H5 2.8713 -3.6097 -0.9682 H 1 UNK 0.0559 12 H6 4.2292 -2.5277 -1.1175 H 1 UNK 0.0559 13 H7 5.6802 -5.6548 -0.1696 H 1 UNK 0.0523 14 H8 5.6686 -4.4069 -1.3926 H 1 UNK 0.0523 15 H9 4.3005 -5.4812 -1.2277 H 1 UNK 0.0523 @BOND 1 5 4 1 2 3 4 1 3 3 2 1 4 1 2 1 5 1 6 1 6 1 7 1 7 1 8 1 8 2 9 1 9 2 10 1 10 3 11 1 11 3 12 1 12 5 13 1 13 5 14 1 14 5 15 1 @MOLECULE FDBF00170 17 16 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.1340 -1.1240 -0.0250 C.3 1 UNK -0.0641 2 C1 1.4820 -0.2350 1.0340 C.3 1 UNK -0.0411 3 C2 2.7090 3.4200 -0.3000 C.3 1 UNK 0.0580 4 O 2.3470 2.1360 0.1850 O.3 1 UNK -0.3030 5 N 0.9750 1.9620 -0.0260 N.4 1 UNK -0.2016 6 C3 0.5600 0.8020 0.3940 C.3 1 UNK 0.0213 7 H 2.7720 -1.8381 0.4524 H 1 UNK 0.0230 8 H1 2.7120 -0.5190 -0.6919 H 1 UNK 0.0230 9 H2 1.3743 -1.6372 -0.5767 H 1 UNK 0.0230 10 H3 2.2475 0.2710 1.5843 H 1 UNK 0.0276 11 H4 0.8974 -0.8537 1.6823 H 1 UNK 0.0276 12 H5 3.7567 3.5760 -0.1489 H 1 UNK 0.0544 13 H6 2.1571 4.1693 0.2280 H 1 UNK 0.0544 14 H7 2.4860 3.4826 -1.3446 H 1 UNK 0.0544 15 H8 0.7832 2.0384 -1.0249 H 1 UNK 0.1538 16 H9 0.1222 0.3213 -0.4558 H 1 UNK 0.0447 17 H10 -0.0513 1.0841 1.2257 H 1 UNK 0.0447 @BOND 1 3 4 1 2 5 4 1 3 5 6 1 4 1 2 1 5 6 2 1 6 1 7 1 7 1 8 1 8 1 9 1 9 2 10 1 10 2 11 1 11 3 12 1 12 3 13 1 13 3 14 1 14 5 15 1 15 6 16 1 16 6 17 1 @MOLECULE FDBF00171 22 22 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.4820 -0.2350 1.0340 C.3 1 UNK -0.0186 2 C1 -0.8920 0.4740 0.2430 C.ar 1 UNK -0.0009 3 C2 -1.8450 1.4920 0.2750 C.ar 1 UNK -0.0528 4 C3 -3.1980 1.1860 0.1340 C.ar 1 UNK -0.0611 5 C4 -3.5990 -0.1390 -0.0400 C.ar 1 UNK -0.0617 6 C5 -2.6470 -1.1570 -0.0720 C.ar 1 UNK -0.0611 7 C6 -1.2940 -0.8510 0.0690 C.ar 1 UNK -0.0528 8 C7 2.7090 3.4200 -0.3000 C.3 1 UNK 0.1072 9 O 2.3470 2.1360 0.1850 O.2 1 UNK -0.3969 10 N 0.9750 1.9620 -0.0260 N.2 1 UNK -0.0896 11 C8 0.5600 0.8020 0.3940 C.2 1 UNK 0.0841 12 H 2.4803 0.1485 1.0688 H 1 UNK 0.0294 13 H1 1.4652 -1.1337 0.4536 H 1 UNK 0.0294 14 H2 1.1461 -0.4459 2.0278 H 1 UNK 0.0294 15 H3 -1.5485 2.4722 0.4031 H 1 UNK 0.0624 16 H4 -3.9028 1.9395 0.1583 H 1 UNK 0.0618 17 H5 -4.6003 -0.3655 -0.1450 H 1 UNK 0.0618 18 H6 -2.9437 -2.1371 -0.2001 H 1 UNK 0.0618 19 H7 -0.5895 -1.6047 0.0447 H 1 UNK 0.0624 20 H8 3.7567 3.5760 -0.1489 H 1 UNK 0.0687 21 H9 2.1571 4.1693 0.2280 H 1 UNK 0.0687 22 H10 2.4860 3.4826 -1.3446 H 1 UNK 0.0687 @BOND 1 8 9 1 2 6 5 ar 3 6 7 ar 4 5 4 ar 5 10 9 1 6 10 11 2 7 7 2 ar 8 4 3 ar 9 2 3 ar 10 2 11 1 11 11 1 1 12 1 12 1 13 1 13 1 14 1 14 1 15 3 15 1 16 4 16 1 17 5 17 1 18 6 18 1 19 7 19 1 20 8 20 1 21 8 21 1 22 8 22 1 @MOLECULE FDBF00172 17 16 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.1340 -1.1240 -0.0250 C.3 1 UNK -0.0547 2 C1 1.4820 -0.2350 1.0340 C.3 1 UNK -0.0385 3 C2 3.0250 -2.1860 0.6150 C.3 1 UNK -0.0652 4 O 2.3470 2.1360 0.1850 O.3 1 UNK -0.3150 5 N 0.9750 1.9620 -0.0260 N.4 1 UNK -0.2042 6 C3 0.5600 0.8020 0.3940 C.3 1 UNK 0.0213 7 H 1.3677 -1.6083 -0.5935 H 1 UNK 0.0263 8 H1 2.7412 -0.5087 -0.6555 H 1 UNK 0.0263 9 H2 2.2475 0.2710 1.5843 H 1 UNK 0.0278 10 H3 0.8974 -0.8537 1.6823 H 1 UNK 0.0278 11 H4 2.4338 -2.8119 1.2503 H 1 UNK 0.0230 12 H5 3.7882 -1.7095 1.1940 H 1 UNK 0.0230 13 H6 3.4773 -2.7808 -0.1508 H 1 UNK 0.0230 14 H7 2.6160 3.0093 -0.1403 H 1 UNK 0.2363 15 H8 0.7832 2.0384 -1.0249 H 1 UNK 0.1535 16 H9 0.1222 0.3213 -0.4558 H 1 UNK 0.0447 17 H10 -0.0513 1.0841 1.2257 H 1 UNK 0.0447 @BOND 1 5 4 1 2 5 6 1 3 1 3 1 4 1 2 1 5 6 2 1 6 1 7 1 7 1 8 1 8 2 9 1 9 2 10 1 10 3 11 1 11 3 12 1 12 3 13 1 13 4 14 1 14 5 15 1 15 6 16 1 16 6 17 1 @MOLECULE FDBF00173 24 24 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.1340 -1.1240 -0.0250 C.3 1 UNK -0.0635 2 C1 1.4820 -0.2350 1.0340 C.3 1 UNK -0.0341 3 C2 -0.8920 0.4740 0.2430 C.ar 1 UNK -0.0283 4 C3 -1.8450 1.4920 0.2750 C.ar 1 UNK -0.0570 5 C4 -3.1980 1.1860 0.1340 C.ar 1 UNK -0.0615 6 C5 -3.5990 -0.1390 -0.0400 C.ar 1 UNK -0.0617 7 C6 -2.6470 -1.1570 -0.0720 C.ar 1 UNK -0.0615 8 C7 -1.2940 -0.8510 0.0690 C.ar 1 UNK -0.0570 9 O 2.3470 2.1360 0.1850 O.3 1 UNK -0.3145 10 N 0.9750 1.9620 -0.0260 N.4 1 UNK -0.1968 11 C8 0.5600 0.8020 0.3940 C.3 1 UNK 0.0573 12 H 2.7720 -1.8381 0.4524 H 1 UNK 0.0230 13 H1 2.7120 -0.5190 -0.6919 H 1 UNK 0.0230 14 H2 1.3743 -1.6372 -0.5767 H 1 UNK 0.0230 15 H3 2.2475 0.2710 1.5843 H 1 UNK 0.0282 16 H4 0.8974 -0.8537 1.6823 H 1 UNK 0.0282 17 H5 -1.5485 2.4722 0.4031 H 1 UNK 0.0621 18 H6 -3.9028 1.9395 0.1583 H 1 UNK 0.0618 19 H7 -4.6003 -0.3655 -0.1450 H 1 UNK 0.0618 20 H8 -2.9437 -2.1371 -0.2001 H 1 UNK 0.0618 21 H9 -0.5895 -1.6047 0.0447 H 1 UNK 0.0621 22 H10 2.6160 3.0093 -0.1403 H 1 UNK 0.2363 23 H11 0.7832 2.0384 -1.0249 H 1 UNK 0.1542 24 H12 1.6149 0.9474 0.4983 H 1 UNK 0.0532 @BOND 1 7 6 ar 2 7 8 ar 3 6 5 ar 4 10 9 1 5 10 11 1 6 1 2 1 7 8 3 ar 8 5 4 ar 9 3 4 ar 10 3 11 1 11 11 2 1 12 1 12 1 13 1 13 1 14 1 14 1 15 2 15 1 16 2 16 1 17 4 17 1 18 5 18 1 19 6 19 1 20 7 20 1 21 8 21 1 22 9 22 1 23 10 23 1 24 11 24 1 @MOLECULE FDBF00174 24 24 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.4820 -0.2350 1.0340 C.3 1 UNK -0.0434 2 C1 -0.8920 0.4740 0.2430 C.ar 1 UNK -0.0285 3 C2 -1.8450 1.4920 0.2750 C.ar 1 UNK -0.0565 4 C3 -3.1980 1.1860 0.1340 C.ar 1 UNK -0.0498 5 C4 -3.5990 -0.1390 -0.0400 C.ar 1 UNK 0.0548 6 C5 -2.6470 -1.1570 -0.0720 C.ar 1 UNK -0.0498 7 C6 -1.2940 -0.8510 0.0690 C.ar 1 UNK -0.0565 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 0.4174 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 -0.3145 13 N 0.9750 1.9620 -0.0260 N.4 1 UNK -0.1971 14 C8 0.5600 0.8020 0.3940 C.3 1 UNK 0.0547 15 H 2.4803 0.1485 1.0688 H 1 UNK 0.0249 16 H1 1.4652 -1.1337 0.4536 H 1 UNK 0.0249 17 H2 1.1461 -0.4459 2.0278 H 1 UNK 0.0249 18 H3 -1.5485 2.4722 0.4031 H 1 UNK 0.0621 19 H4 -3.9028 1.9395 0.1583 H 1 UNK 0.0623 20 H5 -2.9437 -2.1371 -0.2001 H 1 UNK 0.0623 21 H6 -0.5895 -1.6047 0.0447 H 1 UNK 0.0621 22 H7 2.6160 3.0093 -0.1403 H 1 UNK 0.2363 23 H8 0.7832 2.0384 -1.0249 H 1 UNK 0.1542 24 H9 1.6149 0.9474 0.4983 H 1 UNK 0.0530 @BOND 1 11 9 1 2 8 9 1 3 9 5 1 4 9 10 1 5 6 5 ar 6 6 7 ar 7 5 4 ar 8 13 12 1 9 13 14 1 10 7 2 ar 11 4 3 ar 12 2 3 ar 13 2 14 1 14 14 1 1 15 1 15 1 16 1 16 1 17 1 17 1 18 3 18 1 19 4 19 1 20 6 20 1 21 7 21 1 22 12 22 1 23 13 23 1 24 14 24 1 @MOLECULE FDBF00175 18 17 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.6450 -3.1030 -0.4300 C.3 1 UNK 0.0473 2 C1 2.1340 -1.1240 -0.0250 C.3 1 UNK -0.0538 3 C2 1.4820 -0.2350 1.0340 C.3 1 UNK -0.0652 4 C3 3.0250 -2.1860 0.6150 C.3 1 UNK -0.0297 5 O 4.4710 -4.0540 0.2270 O.3 1 UNK -0.3830 6 C4 5.0670 -4.9550 -0.6980 C.3 1 UNK 0.0364 7 H 2.8713 -3.6097 -0.9682 H 1 UNK 0.0560 8 H1 4.2292 -2.5277 -1.1175 H 1 UNK 0.0560 9 H2 1.3677 -1.6083 -0.5935 H 1 UNK 0.0263 10 H3 2.7412 -0.5087 -0.6555 H 1 UNK 0.0263 11 H4 0.8697 -0.8343 1.6750 H 1 UNK 0.0230 12 H5 0.8776 0.5063 0.5544 H 1 UNK 0.0230 13 H6 2.2423 0.2452 1.6138 H 1 UNK 0.0230 14 H7 3.8081 -1.7002 1.1588 H 1 UNK 0.0287 15 H8 2.4198 -2.7820 1.2657 H 1 UNK 0.0287 16 H9 5.6802 -5.6548 -0.1696 H 1 UNK 0.0523 17 H10 5.6686 -4.4069 -1.3926 H 1 UNK 0.0523 18 H11 4.3005 -5.4812 -1.2277 H 1 UNK 0.0523 @BOND 1 6 5 1 2 1 5 1 3 1 4 1 4 2 4 1 5 2 3 1 6 1 7 1 7 1 8 1 8 2 9 1 9 2 10 1 10 3 11 1 11 3 12 1 12 3 13 1 13 4 14 1 14 4 15 1 15 6 16 1 16 6 17 1 17 6 18 1 @MOLECULE FDBF00176 25 25 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.7090 3.4200 -0.3000 C.3 1 UNK 0.1072 2 C1 2.1340 -1.1240 -0.0250 C.3 1 UNK -0.0597 3 C2 1.4820 -0.2350 1.0340 C.3 1 UNK -0.0095 4 C3 -0.8920 0.4740 0.2430 C.ar 1 UNK -0.0006 5 C4 -1.8450 1.4920 0.2750 C.ar 1 UNK -0.0528 6 C5 -3.1980 1.1860 0.1340 C.ar 1 UNK -0.0611 7 C6 -3.5990 -0.1390 -0.0400 C.ar 1 UNK -0.0617 8 C7 -2.6470 -1.1570 -0.0720 C.ar 1 UNK -0.0611 9 C8 -1.2940 -0.8510 0.0690 C.ar 1 UNK -0.0528 10 O 2.3470 2.1360 0.1850 O.2 1 UNK -0.3968 11 N 0.9750 1.9620 -0.0260 N.2 1 UNK -0.0893 12 C9 0.5600 0.8020 0.3940 C.2 1 UNK 0.0869 13 H 3.7567 3.5760 -0.1489 H 1 UNK 0.0687 14 H1 2.1571 4.1693 0.2280 H 1 UNK 0.0687 15 H2 2.4860 3.4826 -1.3446 H 1 UNK 0.0687 16 H3 2.7720 -1.8381 0.4524 H 1 UNK 0.0233 17 H4 2.7120 -0.5190 -0.6919 H 1 UNK 0.0233 18 H5 1.3743 -1.6372 -0.5767 H 1 UNK 0.0233 19 H6 2.2475 0.2710 1.5843 H 1 UNK 0.0327 20 H7 0.8974 -0.8537 1.6823 H 1 UNK 0.0327 21 H8 -1.5485 2.4722 0.4031 H 1 UNK 0.0624 22 H9 -3.9028 1.9395 0.1583 H 1 UNK 0.0618 23 H10 -4.6003 -0.3655 -0.1450 H 1 UNK 0.0618 24 H11 -2.9437 -2.1371 -0.2001 H 1 UNK 0.0618 25 H12 -0.5895 -1.6047 0.0447 H 1 UNK 0.0624 @BOND 1 1 10 1 2 8 7 ar 3 8 9 ar 4 7 6 ar 5 11 10 1 6 11 12 2 7 2 3 1 8 9 4 ar 9 6 5 ar 10 4 5 ar 11 4 12 1 12 12 3 1 13 1 13 1 14 1 14 1 15 1 15 1 16 2 16 1 17 2 17 1 18 2 18 1 19 3 19 1 20 3 20 1 21 5 21 1 22 6 22 1 23 7 23 1 24 8 24 1 25 9 25 1 @MOLECULE FDBF00177 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 -4.0074 -0.2348 -0.0770 H 1 UNK 0.1412 @BOND 1 1 2 1 2 2 3 1 3 2 4 1 4 2 5 1 @MOLECULE FDBF00178 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.3470 2.1360 0.1850 O.3 1 UNK -0.3153 2 N 0.9750 1.9620 -0.0260 N.4 1 UNK -0.2073 3 C 0.5600 0.8020 0.3940 C.3 1 UNK 0.0097 4 H 2.6160 3.0093 -0.1403 H 1 UNK 0.2362 5 H1 0.7832 2.0384 -1.0249 H 1 UNK 0.1532 6 H2 0.7564 0.7109 1.4419 H 1 UNK 0.0411 7 H3 1.0745 0.0265 -0.1340 H 1 UNK 0.0411 8 H4 -0.4921 0.7150 0.2194 H 1 UNK 0.0411 @BOND 1 1 2 1 2 2 3 1 3 1 4 1 4 2 5 1 5 3 6 1 6 3 7 1 7 3 8 1 @MOLECULE FDBF00179 16 15 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.1990 2.7100 -0.6840 C.3 1 UNK -0.0416 2 C1 -2.6830 4.1470 -0.5610 C.3 1 UNK -0.0623 3 C2 -3.8250 2.4890 -2.0640 C.3 1 UNK -0.0623 4 C3 -2.1280 1.6480 -0.3530 C.3 1 UNK -0.0109 5 O -0.4460 2.5840 1.1250 O.co2 1 UNK -0.5498 6 C4 -1.5290 1.7730 1.0460 C.2 1 UNK 0.0420 7 O1 -2.0030 1.2290 2.0370 O.co2 1 UNK -0.5498 8 H -3.9592 2.5803 0.0577 H 1 UNK 0.0299 9 H1 -1.9180 4.3149 -1.2900 H 1 UNK 0.0232 10 H2 -2.2813 4.2991 0.4190 H 1 UNK 0.0232 11 H3 -3.4892 4.8308 -0.7261 H 1 UNK 0.0232 12 H4 -3.0774 2.6151 -2.8191 H 1 UNK 0.0232 13 H5 -4.6102 3.1995 -2.2174 H 1 UNK 0.0232 14 H6 -4.2247 1.4980 -2.1198 H 1 UNK 0.0232 15 H7 -1.3353 1.7382 -1.0660 H 1 UNK 0.0327 16 H8 -2.6174 0.6973 -0.3925 H 1 UNK 0.0327 @BOND 1 3 1 1 2 1 2 1 3 1 4 1 4 4 6 1 5 6 5 ar 6 6 7 ar 7 1 8 1 8 2 9 1 9 2 10 1 10 2 11 1 11 3 12 1 12 3 13 1 13 3 14 1 14 4 15 1 15 4 16 1 @MOLECULE FDBF00180 16 17 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.5180 -1.4310 -0.2250 C.ar 1 UNK -0.0600 2 C1 4.3370 -0.4170 0.2700 C.ar 1 UNK -0.0317 3 C2 5.6670 -0.6890 0.5910 C.ar 1 UNK -0.0600 4 C3 6.1780 -1.9760 0.4180 C.ar 1 UNK -0.0617 5 C4 5.3580 -2.9900 -0.0770 C.ar 1 UNK -0.0618 6 C5 4.0280 -2.7180 -0.3980 C.ar 1 UNK -0.0617 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 0.0432 12 H 2.5344 -1.2295 -0.4635 H 1 UNK 0.0618 13 H1 6.2733 0.0619 0.9566 H 1 UNK 0.0618 14 H2 7.1618 -2.1774 0.6561 H 1 UNK 0.0618 15 H3 5.7354 -3.9418 -0.2058 H 1 UNK 0.0618 16 H4 3.4214 -3.4687 -0.7634 H 1 UNK 0.0618 @BOND 1 10 9 ar 2 10 11 ar 3 6 1 ar 4 6 5 ar 5 1 2 ar 6 5 4 ar 7 9 8 ar 8 2 11 1 9 2 3 ar 10 4 3 ar 11 11 7 ar 12 8 7 ar 13 1 12 1 14 3 13 1 15 4 14 1 16 5 15 1 17 6 16 1 @MOLECULE FDBF00181 14 13 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.9720 -0.4750 -1.5930 C.3 1 UNK 0.0033 2 C1 -2.1280 1.6480 -0.3530 C.3 1 UNK 0.0535 3 O -0.4460 2.5840 1.1250 O.co2 1 UNK -0.5482 4 C2 -1.5290 1.7730 1.0460 C.2 1 UNK 0.0590 5 O1 -2.0030 1.2290 2.0370 O.co2 1 UNK -0.5482 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 0.2026 8 N -2.6620 0.3090 -0.5710 N.am 1 UNK -0.3016 9 H -1.1704 0.1021 -2.0045 H 1 UNK 0.0428 10 H1 -2.6609 -0.7333 -2.3699 H 1 UNK 0.0428 11 H2 -1.5794 -1.3678 -1.1530 H 1 UNK 0.0428 12 H3 -2.9173 2.3622 -0.4615 H 1 UNK 0.0525 13 H4 -1.3578 1.8310 -1.0729 H 1 UNK 0.0525 14 H5 -4.1242 -1.0763 0.0066 H 1 UNK 0.1253 @BOND 1 1 8 1 2 8 2 1 3 8 7 am 4 2 4 1 5 7 6 2 6 4 3 ar 7 4 5 ar 8 1 9 1 9 1 10 1 10 1 11 1 11 2 12 1 12 2 13 1 13 7 14 1 @MOLECULE FDBF00182 19 19 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.5350 -0.7250 -1.2340 C.ar 1 UNK -0.0303 2 C1 -0.1980 -1.1230 0.0600 C.ar 1 UNK -0.0571 3 C2 1.1370 -1.3550 0.3920 C.ar 1 UNK -0.0615 4 C3 2.1340 -1.1890 -0.5690 C.ar 1 UNK -0.0617 5 C4 1.7960 -0.7910 -1.8630 C.ar 1 UNK -0.0615 6 C5 0.4620 -0.5580 -2.1950 C.ar 1 UNK -0.0571 7 C6 -1.9720 -0.4750 -1.5930 C.3 1 UNK 0.0366 8 O -4.3160 0.5690 1.0340 O.2 1 UNK -0.2795 9 C7 -3.7600 -0.1260 0.1780 C.2 1 UNK 0.2002 10 N -2.6620 0.3090 -0.5710 N.am 1 UNK -0.3138 11 H -0.9358 -1.2457 0.7711 H 1 UNK 0.0621 12 H1 1.3869 -1.6495 1.3490 H 1 UNK 0.0618 13 H2 3.1215 -1.3605 -0.3231 H 1 UNK 0.0618 14 H3 2.5336 -0.6691 -2.5745 H 1 UNK 0.0618 15 H4 0.2124 -0.2620 -3.1516 H 1 UNK 0.0621 16 H5 -2.4699 -1.4159 -1.7016 H 1 UNK 0.0511 17 H6 -1.9929 0.0811 -2.5069 H 1 UNK 0.0511 18 H7 -4.1242 -1.0763 0.0066 H 1 UNK 0.1251 19 H8 -2.3265 1.2177 -0.3953 H 1 UNK 0.1488 @BOND 1 6 5 ar 2 6 1 ar 3 5 4 ar 4 7 1 1 5 7 10 1 6 1 2 ar 7 10 9 am 8 4 3 ar 9 2 3 ar 10 9 8 2 11 2 11 1 12 3 12 1 13 4 13 1 14 5 14 1 15 6 15 1 16 7 16 1 17 7 17 1 18 9 18 1 19 10 19 1 @MOLECULE FDBF00183 17 16 0 0 0 SMALL GASTEIGER @ATOM 1 C -4.2560 -1.5360 -0.1130 C.3 1 UNK 0.0124 2 C1 -1.9720 -0.4750 -1.5930 C.3 1 UNK 0.0035 3 C2 -2.1280 1.6480 -0.3530 C.3 1 UNK 0.0537 4 O -0.4460 2.5840 1.1250 O.co2 1 UNK -0.5482 5 C3 -1.5290 1.7730 1.0460 C.2 1 UNK 0.0590 6 O1 -2.0030 1.2290 2.0370 O.co2 1 UNK -0.5482 7 O2 -4.3160 0.5690 1.0340 O.2 1 UNK -0.2759 8 C4 -3.7600 -0.1260 0.1780 C.2 1 UNK 0.2125 9 N -2.6620 0.3090 -0.5710 N.am 1 UNK -0.2993 10 H -3.6520 -1.9756 -0.8790 H 1 UNK 0.0323 11 H1 -5.2738 -1.4955 -0.4406 H 1 UNK 0.0323 12 H2 -4.1907 -2.1277 0.7761 H 1 UNK 0.0323 13 H3 -1.1704 0.1021 -2.0045 H 1 UNK 0.0429 14 H4 -2.6609 -0.7333 -2.3699 H 1 UNK 0.0429 15 H5 -1.5794 -1.3678 -1.1530 H 1 UNK 0.0429 16 H6 -2.9173 2.3622 -0.4615 H 1 UNK 0.0525 17 H7 -1.3578 1.8310 -1.0729 H 1 UNK 0.0525 @BOND 1 2 9 1 2 9 3 1 3 9 8 am 4 3 5 1 5 1 8 1 6 8 7 2 7 5 4 ar 8 5 6 ar 9 1 10 1 10 1 11 1 11 1 12 1 12 2 13 1 13 2 14 1 14 2 15 1 15 3 16 1 16 3 17 1 @MOLECULE FDBF00184 22 22 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.5350 -0.7250 -1.2340 C.ar 1 UNK -0.0303 2 C1 -0.1980 -1.1230 0.0600 C.ar 1 UNK -0.0571 3 C2 1.1370 -1.3550 0.3920 C.ar 1 UNK -0.0615 4 C3 2.1340 -1.1890 -0.5690 C.ar 1 UNK -0.0617 5 C4 1.7960 -0.7910 -1.8630 C.ar 1 UNK -0.0615 6 C5 0.4620 -0.5580 -2.1950 C.ar 1 UNK -0.0571 7 C6 -4.2560 -1.5360 -0.1130 C.3 1 UNK 0.0122 8 C7 -1.9720 -0.4750 -1.5930 C.3 1 UNK 0.0368 9 O -4.3160 0.5690 1.0340 O.2 1 UNK -0.2761 10 C8 -3.7600 -0.1260 0.1780 C.2 1 UNK 0.2102 11 N -2.6620 0.3090 -0.5710 N.am 1 UNK -0.3114 12 H -0.9358 -1.2457 0.7711 H 1 UNK 0.0621 13 H1 1.3869 -1.6495 1.3490 H 1 UNK 0.0618 14 H2 3.1215 -1.3605 -0.3231 H 1 UNK 0.0618 15 H3 2.5336 -0.6691 -2.5745 H 1 UNK 0.0618 16 H4 0.2124 -0.2620 -3.1516 H 1 UNK 0.0621 17 H5 -3.6520 -1.9756 -0.8790 H 1 UNK 0.0322 18 H6 -5.2738 -1.4955 -0.4406 H 1 UNK 0.0322 19 H7 -4.1907 -2.1277 0.7761 H 1 UNK 0.0322 20 H8 -2.4699 -1.4159 -1.7016 H 1 UNK 0.0512 21 H9 -1.9929 0.0811 -2.5069 H 1 UNK 0.0512 22 H10 -2.3265 1.2177 -0.3953 H 1 UNK 0.1490 @BOND 1 6 5 ar 2 6 1 ar 3 5 4 ar 4 8 1 1 5 8 11 1 6 1 2 ar 7 11 10 am 8 4 3 ar 9 7 10 1 10 2 3 ar 11 10 9 2 12 2 12 1 13 3 13 1 14 4 14 1 15 5 15 1 16 6 16 1 17 7 17 1 18 7 18 1 19 7 19 1 20 8 20 1 21 8 21 1 22 11 22 1 @MOLECULE FDBF00185 18 17 0 0 0 SMALL GASTEIGER @ATOM 1 C -5.4570 -1.9270 0.7500 C.3 1 UNK -0.0450 2 C1 -4.2560 -1.5360 -0.1130 C.3 1 UNK 0.0237 3 O -4.3160 0.5690 1.0340 O.2 1 UNK -0.2760 4 C2 -3.7600 -0.1260 0.1780 C.2 1 UNK 0.2105 5 N -2.6620 0.3090 -0.5710 N.am 1 UNK -0.3293 6 C3 -5.9070 -3.3580 0.4610 C.3 1 UNK -0.0555 7 C4 -7.0770 -3.7640 1.3430 C.3 1 UNK -0.0653 8 H -6.2667 -1.2587 0.5434 H 1 UNK 0.0270 9 H1 -5.1677 -1.8655 1.7783 H 1 UNK 0.0270 10 H2 -3.4596 -2.2252 0.0757 H 1 UNK 0.0358 11 H3 -4.5689 -1.5648 -1.1358 H 1 UNK 0.0358 12 H4 -2.2565 -0.2868 -1.2417 H 1 UNK 0.1449 13 H5 -2.2946 1.2110 -0.4276 H 1 UNK 0.1449 14 H6 -5.0884 -4.0229 0.6417 H 1 UNK 0.0263 15 H7 -6.2227 -3.4105 -0.5600 H 1 UNK 0.0263 16 H8 -6.7818 -3.7182 2.3705 H 1 UNK 0.0230 17 H9 -7.3757 -4.7628 1.1019 H 1 UNK 0.0230 18 H10 -7.8969 -3.0967 1.1774 H 1 UNK 0.0230 @BOND 1 5 4 am 2 2 4 1 3 2 1 1 4 4 3 2 5 6 1 1 6 6 7 1 7 1 8 1 8 1 9 1 9 2 10 1 10 2 11 1 11 5 12 1 12 5 13 1 13 6 14 1 14 6 15 1 15 7 16 1 16 7 17 1 17 7 18 1 @MOLECULE FDBF00186 25 25 0 0 0 SMALL GASTEIGER @ATOM 1 C -5.4570 -1.9270 0.7500 C.3 1 UNK -0.0570 2 C1 -0.5350 -0.7250 -1.2340 C.ar 1 UNK -0.0303 3 C2 -0.1980 -1.1230 0.0600 C.ar 1 UNK -0.0571 4 C3 1.1370 -1.3550 0.3920 C.ar 1 UNK -0.0615 5 C4 2.1340 -1.1890 -0.5690 C.ar 1 UNK -0.0617 6 C5 1.7960 -0.7910 -1.8630 C.ar 1 UNK -0.0615 7 C6 0.4620 -0.5580 -2.1950 C.ar 1 UNK -0.0571 8 C7 -4.2560 -1.5360 -0.1130 C.3 1 UNK 0.0211 9 C8 -1.9720 -0.4750 -1.5930 C.3 1 UNK 0.0368 10 O -4.3160 0.5690 1.0340 O.2 1 UNK -0.2758 11 C9 -3.7600 -0.1260 0.1780 C.2 1 UNK 0.2130 12 N -2.6620 0.3090 -0.5710 N.am 1 UNK -0.3112 13 H -5.7630 -2.9227 0.5052 H 1 UNK 0.0234 14 H1 -6.2647 -1.2500 0.5650 H 1 UNK 0.0234 15 H2 -5.1834 -1.8818 1.7834 H 1 UNK 0.0234 16 H3 -0.9358 -1.2457 0.7711 H 1 UNK 0.0621 17 H4 1.3869 -1.6495 1.3490 H 1 UNK 0.0618 18 H5 3.1215 -1.3605 -0.3231 H 1 UNK 0.0618 19 H6 2.5336 -0.6691 -2.5745 H 1 UNK 0.0618 20 H7 0.2124 -0.2620 -3.1516 H 1 UNK 0.0621 21 H8 -3.4596 -2.2252 0.0757 H 1 UNK 0.0356 22 H9 -4.5689 -1.5648 -1.1358 H 1 UNK 0.0356 23 H10 -2.4699 -1.4159 -1.7016 H 1 UNK 0.0512 24 H11 -1.9929 0.0811 -2.5069 H 1 UNK 0.0512 25 H12 -2.3265 1.2177 -0.3953 H 1 UNK 0.1490 @BOND 1 7 6 ar 2 7 2 ar 3 6 5 ar 4 9 2 1 5 9 12 1 6 2 3 ar 7 12 11 am 8 5 4 ar 9 8 11 1 10 8 1 1 11 3 4 ar 12 11 10 2 13 1 13 1 14 1 14 1 15 1 15 1 16 3 16 1 17 4 17 1 18 5 18 1 19 6 19 1 20 7 20 1 21 8 21 1 22 8 22 1 23 9 23 1 24 9 24 1 25 12 25 1 @MOLECULE FDBF00187 21 20 0 0 0 SMALL GASTEIGER @ATOM 1 C -5.4570 -1.9270 0.7500 C.3 1 UNK -0.0450 2 C1 -4.2560 -1.5360 -0.1130 C.3 1 UNK 0.0239 3 C2 -1.9720 -0.4750 -1.5930 C.3 1 UNK 0.0001 4 O -4.3160 0.5690 1.0340 O.2 1 UNK -0.2758 5 C3 -3.7600 -0.1260 0.1780 C.2 1 UNK 0.2128 6 N -2.6620 0.3090 -0.5710 N.am 1 UNK -0.3184 7 C4 -5.9070 -3.3580 0.4610 C.3 1 UNK -0.0555 8 C5 -7.0770 -3.7640 1.3430 C.3 1 UNK -0.0653 9 H -6.2667 -1.2587 0.5434 H 1 UNK 0.0270 10 H1 -5.1677 -1.8655 1.7783 H 1 UNK 0.0270 11 H2 -3.4596 -2.2252 0.0757 H 1 UNK 0.0358 12 H3 -4.5689 -1.5648 -1.1358 H 1 UNK 0.0358 13 H4 -1.1704 0.1021 -2.0045 H 1 UNK 0.0426 14 H5 -2.6609 -0.7333 -2.3699 H 1 UNK 0.0426 15 H6 -1.5794 -1.3678 -1.1530 H 1 UNK 0.0426 16 H7 -2.3265 1.2177 -0.3953 H 1 UNK 0.1484 17 H8 -5.0884 -4.0229 0.6417 H 1 UNK 0.0263 18 H9 -6.2227 -3.4105 -0.5600 H 1 UNK 0.0263 19 H10 -6.7818 -3.7182 2.3705 H 1 UNK 0.0230 20 H11 -7.3757 -4.7628 1.1019 H 1 UNK 0.0230 21 H12 -7.8969 -3.0967 1.1774 H 1 UNK 0.0230 @BOND 1 3 6 1 2 6 5 am 3 2 5 1 4 2 1 1 5 5 4 2 6 7 1 1 7 7 8 1 8 1 9 1 9 1 10 1 10 2 11 1 11 2 12 1 12 3 13 1 13 3 14 1 14 3 15 1 15 6 16 1 16 7 17 1 17 7 18 1 18 8 19 1 19 8 20 1 20 8 21 1 @MOLECULE FDBF00188 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 4.2033 -0.0368 0.3350 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 FDBF00189 31 32 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.4790 1.4640 -0.8680 C.3 1 UNK 0.0214 2 C1 0.4580 2.0670 -2.2590 C.3 1 UNK -0.0570 3 O 1.9040 2.8170 0.4710 O.2 1 UNK -0.2756 4 C2 1.7870 1.7820 -0.1890 C.2 1 UNK 0.2161 5 N 2.8080 0.8580 -0.3640 N.am 1 UNK -0.2899 6 C3 4.1600 1.1230 0.1180 C.3 1 UNK 0.0295 7 C4 5.0390 -0.0050 -0.4420 C.3 1 UNK -0.0203 8 C5 4.1860 -0.7040 -1.4980 C.3 1 UNK -0.0245 9 C6 2.7420 -0.3820 -1.1280 C.3 1 UNK 0.0660 10 C7 5.4240 -0.8620 0.7610 C.3 1 UNK -0.0484 11 C8 5.4930 0.1480 1.8940 C.3 1 UNK -0.0511 12 C9 4.2880 1.0440 1.6440 C.3 1 UNK -0.0340 13 O1 2.0790 -2.6280 -0.9360 O.co2 1 UNK -0.5479 14 C10 2.1440 -1.4520 -0.2650 C.2 1 UNK 0.0622 15 O2 1.7660 -1.2950 0.8870 O.co2 1 UNK -0.5479 16 H 0.3658 0.4024 -0.9400 H 1 UNK 0.0356 17 H1 -0.3245 1.8760 -0.2939 H 1 UNK 0.0356 18 H2 1.2600 1.6580 -2.8372 H 1 UNK 0.0234 19 H3 0.5737 3.1284 -2.1894 H 1 UNK 0.0234 20 H4 -0.4746 1.8401 -2.7320 H 1 UNK 0.0234 21 H5 4.4360 2.1103 -0.1885 H 1 UNK 0.0503 22 H6 5.9497 0.2901 -0.9199 H 1 UNK 0.0319 23 H7 4.4154 -0.3287 -2.4734 H 1 UNK 0.0290 24 H8 4.3657 -1.7585 -1.5214 H 1 UNK 0.0290 25 H9 2.1346 -0.3058 -2.0056 H 1 UNK 0.0562 26 H10 6.3720 -1.3342 0.6088 H 1 UNK 0.0269 27 H11 4.7347 -1.6586 0.9484 H 1 UNK 0.0269 28 H12 6.4028 0.7095 1.8511 H 1 UNK 0.0266 29 H13 5.4795 -0.3089 2.8615 H 1 UNK 0.0266 30 H14 3.4062 0.6164 2.0735 H 1 UNK 0.0283 31 H15 4.4077 2.0105 2.0872 H 1 UNK 0.0283 @BOND 1 2 1 1 2 8 9 1 3 8 7 1 4 9 5 1 5 9 14 1 6 13 14 ar 7 1 4 1 8 7 6 1 9 7 10 1 10 5 4 am 11 5 6 1 12 14 15 ar 13 4 3 2 14 6 12 1 15 10 11 1 16 12 11 1 17 1 16 1 18 1 17 1 19 2 18 1 20 2 19 1 21 2 20 1 22 6 21 1 23 7 22 1 24 8 23 1 25 8 24 1 26 9 25 1 27 10 26 1 28 10 27 1 29 11 28 1 30 11 29 1 31 12 30 1 32 12 31 1 @MOLECULE FDBF00190 17 16 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.8890 1.7580 -0.6090 C.3 1 UNK 0.0421 2 C1 -2.1470 0.2510 -0.7620 C.3 1 UNK -0.0552 3 O -4.1680 2.2010 -0.2200 O.3 1 UNK -0.4649 4 C2 -2.9240 2.3620 0.3250 C.2 1 UNK 0.3068 5 O1 -2.6810 2.9100 1.3930 O.2 1 UNK -0.2509 6 C3 -5.2530 2.7310 0.5490 C.3 1 UNK 0.0896 7 C4 -6.5500 2.4730 -0.1860 C.3 1 UNK -0.0306 8 H -1.9562 2.2295 -1.5671 H 1 UNK 0.0375 9 H1 -0.9115 1.9108 -0.2014 H 1 UNK 0.0375 10 H2 -3.1241 0.0960 -1.1695 H 1 UNK 0.0235 11 H3 -2.0811 -0.2212 0.1959 H 1 UNK 0.0235 12 H4 -1.4155 -0.1712 -1.4189 H 1 UNK 0.0235 13 H5 -5.1186 3.7844 0.6805 H 1 UNK 0.0694 14 H6 -5.2810 2.2581 1.5084 H 1 UNK 0.0694 15 H7 -6.5173 2.9477 -1.1444 H 1 UNK 0.0262 16 H8 -7.3662 2.8697 0.3809 H 1 UNK 0.0262 17 H9 -6.6837 1.4192 -0.3143 H 1 UNK 0.0262 @BOND 1 2 1 1 2 1 4 1 3 3 4 1 4 3 6 1 5 7 6 1 6 4 5 2 7 1 8 1 8 1 9 1 9 2 10 1 10 2 11 1 11 2 12 1 12 6 13 1 13 6 14 1 14 7 15 1 15 7 16 1 16 7 17 1 @MOLECULE FDBF00191 17 16 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.8890 1.7580 -0.6090 C.3 1 UNK 0.0637 2 N -0.5740 2.0250 -0.0390 N.4 1 UNK 0.2265 3 O -4.1680 2.2010 -0.2200 O.3 1 UNK -0.4612 4 C1 -2.9240 2.3620 0.3250 C.2 1 UNK 0.3527 5 O1 -2.6810 2.9100 1.3930 O.2 1 UNK -0.2448 6 C2 -5.2530 2.7310 0.5490 C.3 1 UNK 0.0898 7 C3 -6.5500 2.4730 -0.1860 C.3 1 UNK -0.0306 8 H -2.0436 0.7025 -0.6917 H 1 UNK 0.0931 9 H1 -1.9693 2.1853 -1.5867 H 1 UNK 0.0931 10 H2 -0.5162 1.6108 0.8913 H 1 UNK 0.2000 11 H3 -0.4307 3.0327 0.0280 H 1 UNK 0.2000 12 H4 0.1449 1.6184 -0.6375 H 1 UNK 0.2000 13 H5 -5.1186 3.7844 0.6805 H 1 UNK 0.0694 14 H6 -5.2810 2.2581 1.5084 H 1 UNK 0.0694 15 H7 -6.5173 2.9477 -1.1444 H 1 UNK 0.0262 16 H8 -7.3662 2.8697 0.3809 H 1 UNK 0.0262 17 H9 -6.6837 1.4192 -0.3143 H 1 UNK 0.0262 @BOND 1 1 2 1 2 1 4 1 3 3 4 1 4 3 6 1 5 7 6 1 6 4 5 2 7 1 8 1 8 1 9 1 9 2 10 1 10 2 11 1 11 2 12 1 12 6 13 1 13 6 14 1 14 7 15 1 15 7 16 1 16 7 17 1 @MOLECULE FDBF00192 20 19 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.8890 1.7580 -0.6090 C.3 1 UNK 0.0714 2 C1 -2.1470 0.2510 -0.7620 C.3 1 UNK -0.0112 3 N -0.5740 2.0250 -0.0390 N.4 1 UNK 0.2286 4 O -4.1680 2.2010 -0.2200 O.3 1 UNK -0.4610 5 C2 -2.9240 2.3620 0.3250 C.2 1 UNK 0.3556 6 O1 -2.6810 2.9100 1.3930 O.2 1 UNK -0.2444 7 C3 -5.2530 2.7310 0.5490 C.3 1 UNK 0.0899 8 C4 -6.5500 2.4730 -0.1860 C.3 1 UNK -0.0306 9 H -1.9460 2.1896 -1.5864 H 1 UNK 0.0965 10 H1 -2.0982 -0.2185 0.1982 H 1 UNK 0.0290 11 H2 -1.4052 -0.1744 -1.4051 H 1 UNK 0.0290 12 H3 -3.1173 0.0965 -1.1857 H 1 UNK 0.0290 13 H4 -0.5176 1.6143 0.8930 H 1 UNK 0.2002 14 H5 -0.4290 3.0327 0.0242 H 1 UNK 0.2002 15 H6 0.1447 1.6148 -0.6353 H 1 UNK 0.2002 16 H7 -5.1186 3.7844 0.6805 H 1 UNK 0.0694 17 H8 -5.2810 2.2581 1.5084 H 1 UNK 0.0694 18 H9 -6.5173 2.9477 -1.1444 H 1 UNK 0.0262 19 H10 -7.3662 2.8697 0.3809 H 1 UNK 0.0262 20 H11 -6.6837 1.4192 -0.3143 H 1 UNK 0.0262 @BOND 1 2 1 1 2 1 3 1 3 1 5 1 4 4 5 1 5 4 7 1 6 8 7 1 7 5 6 2 8 1 9 1 9 2 10 1 10 2 11 1 11 2 12 1 12 3 13 1 13 3 14 1 14 3 15 1 15 7 16 1 16 7 17 1 17 8 18 1 18 8 19 1 19 8 20 1 @MOLECULE FDBF00193 21 21 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.1300 -0.5530 0.5450 C.3 1 UNK -0.0279 2 C1 -2.4490 -2.0160 0.3630 C.ar 1 UNK -0.0474 3 C2 -3.7660 -2.4410 0.4410 C.ar 1 UNK -0.0586 4 C3 -4.0610 -3.7940 0.2730 C.ar 1 UNK -0.0615 5 C4 -3.0340 -4.7060 0.0280 C.ar 1 UNK -0.0617 6 C5 -1.7130 -4.2650 -0.0480 C.ar 1 UNK -0.0615 7 C6 -1.4190 -2.9120 0.1210 C.ar 1 UNK -0.0586 8 C7 -1.8890 1.7580 -0.6090 C.3 1 UNK -0.0650 9 C8 -2.1470 0.2510 -0.7620 C.3 1 UNK -0.0519 10 H -2.8531 -0.1302 1.2108 H 1 UNK 0.0313 11 H1 -1.1344 -0.4967 0.9330 H 1 UNK 0.0313 12 H2 -4.5220 -1.7622 0.6218 H 1 UNK 0.0620 13 H3 -5.0384 -4.1202 0.3299 H 1 UNK 0.0618 14 H4 -3.2518 -5.7070 -0.0970 H 1 UNK 0.0618 15 H5 -0.9533 -4.9395 -0.2292 H 1 UNK 0.0618 16 H6 -0.4431 -2.5807 0.0664 H 1 UNK 0.0620 17 H7 -1.9215 2.2249 -1.5712 H 1 UNK 0.0230 18 H8 -0.9254 1.9121 -0.1701 H 1 UNK 0.0230 19 H9 -2.6404 2.1864 0.0209 H 1 UNK 0.0230 20 H10 -1.3928 -0.1498 -1.4065 H 1 UNK 0.0266 21 H11 -3.1386 0.1587 -1.1534 H 1 UNK 0.0266 @BOND 1 9 8 1 2 9 1 1 3 6 5 ar 4 6 7 ar 5 5 4 ar 6 7 2 ar 7 4 3 ar 8 2 3 ar 9 2 1 1 10 1 10 1 11 1 11 1 12 3 12 1 13 4 13 1 14 5 14 1 15 6 15 1 16 7 16 1 17 8 17 1 18 8 18 1 19 8 19 1 20 9 20 1 21 9 21 1 @MOLECULE FDBF00194 24 24 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.1300 -0.5530 0.5450 C.3 1 UNK -0.0229 2 C1 -2.4490 -2.0160 0.3630 C.ar 1 UNK -0.0472 3 C2 -3.7660 -2.4410 0.4410 C.ar 1 UNK -0.0586 4 C3 -4.0610 -3.7940 0.2730 C.ar 1 UNK -0.0615 5 C4 -3.0340 -4.7060 0.0280 C.ar 1 UNK -0.0617 6 C5 -1.7130 -4.2650 -0.0480 C.ar 1 UNK -0.0615 7 C6 -1.4190 -2.9120 0.1210 C.ar 1 UNK -0.0586 8 C7 -1.8890 1.7580 -0.6090 C.3 1 UNK -0.0351 9 C8 -2.1470 0.2510 -0.7620 C.3 1 UNK -0.0087 10 N -0.5740 2.0250 -0.0390 N.4 1 UNK 0.2185 11 H -2.8531 -0.1302 1.2108 H 1 UNK 0.0315 12 H1 -1.1344 -0.4967 0.9330 H 1 UNK 0.0315 13 H2 -4.5220 -1.7622 0.6218 H 1 UNK 0.0620 14 H3 -5.0384 -4.1202 0.3299 H 1 UNK 0.0618 15 H4 -3.2518 -5.7070 -0.0970 H 1 UNK 0.0618 16 H5 -0.9533 -4.9395 -0.2292 H 1 UNK 0.0618 17 H6 -0.4431 -2.5807 0.0664 H 1 UNK 0.0620 18 H7 -2.6365 2.1742 0.0336 H 1 UNK 0.0813 19 H8 -1.9277 2.2033 -1.5812 H 1 UNK 0.0813 20 H9 -1.3928 -0.1498 -1.4065 H 1 UNK 0.0320 21 H10 -3.1386 0.1587 -1.1534 H 1 UNK 0.0320 22 H11 -0.5152 1.6083 0.8901 H 1 UNK 0.1994 23 H12 -0.4319 3.0326 0.0307 H 1 UNK 0.1994 24 H13 0.1451 1.6209 -0.6390 H 1 UNK 0.1994 @BOND 1 9 8 1 2 9 1 1 3 8 10 1 4 6 5 ar 5 6 7 ar 6 5 4 ar 7 7 2 ar 8 4 3 ar 9 2 3 ar 10 2 1 1 11 1 11 1 12 1 12 1 13 3 13 1 14 4 14 1 15 5 15 1 16 6 16 1 17 7 17 1 18 8 18 1 19 8 19 1 20 9 20 1 21 9 21 1 22 10 22 1 23 10 23 1 24 10 24 1 @MOLECULE FDBF00195 25 26 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 0.2033 3 N 2.8080 0.8580 -0.3640 N.am 1 UNK -0.2925 4 C1 4.1600 1.1230 0.1180 C.3 1 UNK 0.0293 5 C2 5.0390 -0.0050 -0.4420 C.3 1 UNK -0.0203 6 C3 4.1860 -0.7040 -1.4980 C.3 1 UNK -0.0245 7 C4 2.7420 -0.3820 -1.1280 C.3 1 UNK 0.0658 8 C5 5.4240 -0.8620 0.7610 C.3 1 UNK -0.0484 9 C6 5.4930 0.1480 1.8940 C.3 1 UNK -0.0511 10 C7 4.2880 1.0440 1.6440 C.3 1 UNK -0.0340 11 O1 2.0790 -2.6280 -0.9360 O.co2 1 UNK -0.5479 12 C8 2.1440 -1.4520 -0.2650 C.2 1 UNK 0.0622 13 O2 1.7660 -1.2950 0.8870 O.co2 1 UNK -0.5479 14 H 0.8772 1.5917 -0.6373 H 1 UNK 0.1254 15 H1 4.4360 2.1103 -0.1885 H 1 UNK 0.0503 16 H2 5.9497 0.2901 -0.9199 H 1 UNK 0.0319 17 H3 4.3521 -1.7608 -1.4743 H 1 UNK 0.0290 18 H4 4.4270 -0.3744 -2.4870 H 1 UNK 0.0290 19 H5 2.1346 -0.3058 -2.0056 H 1 UNK 0.0562 20 H6 6.3720 -1.3342 0.6088 H 1 UNK 0.0269 21 H7 4.7347 -1.6586 0.9484 H 1 UNK 0.0269 22 H8 6.4028 0.7095 1.8511 H 1 UNK 0.0266 23 H9 5.4795 -0.3089 2.8615 H 1 UNK 0.0266 24 H10 3.4062 0.6164 2.0735 H 1 UNK 0.0283 25 H11 4.4077 2.0105 2.0872 H 1 UNK 0.0283 @BOND 1 1 2 2 2 2 3 am 3 3 4 1 4 3 7 1 5 4 5 1 6 4 10 1 7 5 6 1 8 5 8 1 9 6 7 1 10 7 12 1 11 8 9 1 12 9 10 1 13 11 12 ar 14 12 13 ar 15 2 14 1 16 4 15 1 17 5 16 1 18 6 17 1 19 6 18 1 20 7 19 1 21 8 20 1 22 8 21 1 23 9 22 1 24 9 23 1 25 10 24 1 26 10 25 1 @MOLECULE FDBF00196 17 17 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.4010 -0.2720 -0.2200 C.3 1 UNK -0.0396 2 C1 -2.8950 -0.3960 -0.0210 C.ar 1 UNK -0.0468 3 C2 -3.7510 0.1880 -0.9400 C.ar 1 UNK -0.0136 4 C3 -5.1290 0.0740 -0.7560 C.ar 1 UNK 0.1585 5 C4 -5.6310 -0.6210 0.3440 C.ar 1 UNK 0.1582 6 C5 -4.7550 -1.2030 1.2600 C.ar 1 UNK -0.0163 7 C6 -3.3770 -1.0890 1.0760 C.ar 1 UNK -0.0552 8 O -5.9750 0.6460 -1.6590 O.3 1 UNK -0.5033 9 O1 -6.9740 -0.7390 0.5340 O.3 1 UNK -0.5033 10 H -1.2051 0.2900 -1.1092 H 1 UNK 0.0278 11 H1 -0.9713 -1.2476 -0.3127 H 1 UNK 0.0278 12 H2 -0.9695 0.2293 0.6211 H 1 UNK 0.0278 13 H3 -3.3736 0.7016 -1.7516 H 1 UNK 0.0658 14 H4 -5.1262 -1.7179 2.0737 H 1 UNK 0.0655 15 H5 -2.7237 -1.5168 1.7507 H 1 UNK 0.0621 16 H6 -5.6295 1.1112 -2.3953 H 1 UNK 0.2923 17 H7 -7.5694 -0.3510 -0.0766 H 1 UNK 0.2923 @BOND 1 8 4 1 2 3 4 ar 3 3 2 ar 4 4 5 ar 5 1 2 1 6 2 7 ar 7 5 9 1 8 5 6 ar 9 7 6 ar 10 1 10 1 11 1 11 1 12 1 12 1 13 3 13 1 14 6 14 1 15 7 15 1 16 8 16 1 17 9 17 1 @MOLECULE FDBF00197 23 23 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.7850 0.9750 0.4560 C.3 1 UNK -0.0519 2 C1 -1.1020 2.2470 -0.3490 C.3 1 UNK -0.0650 3 C2 -1.4010 -0.2720 -0.2200 C.3 1 UNK -0.0278 4 C3 -2.8950 -0.3960 -0.0210 C.ar 1 UNK -0.0437 5 C4 -3.7510 0.1880 -0.9400 C.ar 1 UNK -0.0134 6 C5 -5.1290 0.0740 -0.7560 C.ar 1 UNK 0.1585 7 C6 -5.6310 -0.6210 0.3440 C.ar 1 UNK 0.1582 8 C7 -4.7550 -1.2030 1.2600 C.ar 1 UNK -0.0163 9 C8 -3.3770 -1.0890 1.0760 C.ar 1 UNK -0.0549 10 O -5.9750 0.6460 -1.6590 O.3 1 UNK -0.5033 11 O1 -6.9740 -0.7390 0.5340 O.3 1 UNK -0.5033 12 H -1.1884 1.0745 1.4420 H 1 UNK 0.0266 13 H1 0.2771 0.8522 0.4981 H 1 UNK 0.0266 14 H2 -2.1622 2.3823 -0.3992 H 1 UNK 0.0230 15 H3 -0.7075 2.1502 -1.3389 H 1 UNK 0.0230 16 H4 -0.6568 3.0932 0.1312 H 1 UNK 0.0230 17 H5 -1.2034 -0.2191 -1.2703 H 1 UNK 0.0313 18 H6 -0.9525 -1.1291 0.2373 H 1 UNK 0.0313 19 H7 -3.3736 0.7016 -1.7516 H 1 UNK 0.0658 20 H8 -5.1262 -1.7179 2.0737 H 1 UNK 0.0655 21 H9 -2.7237 -1.5168 1.7507 H 1 UNK 0.0621 22 H10 -5.6295 1.1112 -2.3953 H 1 UNK 0.2923 23 H11 -7.5694 -0.3510 -0.0766 H 1 UNK 0.2923 @BOND 1 10 6 1 2 5 6 ar 3 5 4 ar 4 6 7 ar 5 2 1 1 6 3 4 1 7 3 1 1 8 4 9 ar 9 7 11 1 10 7 8 ar 11 9 8 ar 12 1 12 1 13 1 13 1 14 2 14 1 15 2 15 1 16 2 16 1 17 3 17 1 18 3 18 1 19 5 19 1 20 8 20 1 21 9 21 1 22 10 22 1 23 11 23 1 @MOLECULE FDBF00198 20 19 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.7530 0.8470 0.7000 C.3 1 UNK -0.0444 2 C1 1.3310 1.9940 1.5410 C.3 1 UNK -0.0624 3 C2 -0.7850 0.9750 0.4560 C.3 1 UNK -0.0444 4 C3 -1.1020 2.2470 -0.3490 C.3 1 UNK -0.0624 5 C4 1.5750 0.7250 -0.6060 C.3 1 UNK -0.0624 6 C5 -1.4010 -0.2720 -0.2200 C.3 1 UNK -0.0624 7 H 0.8465 -0.0660 1.2501 H 1 UNK 0.0298 8 H1 1.2426 2.9128 0.9998 H 1 UNK 0.0232 9 H2 2.3627 1.7998 1.7479 H 1 UNK 0.0232 10 H3 0.7906 2.0688 2.4615 H 1 UNK 0.0232 11 H4 -1.2409 1.0487 1.4212 H 1 UNK 0.0298 12 H5 -0.6486 2.1795 -1.3158 H 1 UNK 0.0232 13 H6 -0.7160 3.1012 0.1671 H 1 UNK 0.0232 14 H7 -2.1619 2.3451 -0.4582 H 1 UNK 0.0232 15 H8 1.4903 1.6323 -1.1668 H 1 UNK 0.0232 16 H9 1.2002 -0.0906 -1.1885 H 1 UNK 0.0232 17 H10 2.6026 0.5489 -0.3655 H 1 UNK 0.0232 18 H11 -0.9780 -0.3946 -1.1952 H 1 UNK 0.0232 19 H12 -2.4602 -0.1456 -0.3040 H 1 UNK 0.0232 20 H13 -1.1910 -1.1386 0.3714 H 1 UNK 0.0232 @BOND 1 5 1 1 2 4 3 1 3 6 3 1 4 3 1 1 5 1 2 1 6 1 7 1 7 2 8 1 8 2 9 1 9 2 10 1 10 3 11 1 11 4 12 1 12 4 13 1 13 4 14 1 14 5 15 1 15 5 16 1 16 5 17 1 17 6 18 1 18 6 19 1 19 6 20 1 @MOLECULE FDBF00199 29 29 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.7530 0.8470 0.7000 C.3 1 UNK -0.0530 2 C1 1.3310 1.9940 1.5410 C.3 1 UNK -0.0650 3 C2 -0.7850 0.9750 0.4560 C.3 1 UNK -0.0401 4 C3 -1.1020 2.2470 -0.3490 C.3 1 UNK -0.0621 5 C4 -1.4010 -0.2720 -0.2200 C.3 1 UNK -0.0250 6 C5 -2.8950 -0.3960 -0.0210 C.ar 1 UNK -0.0434 7 C6 -3.7510 0.1880 -0.9400 C.ar 1 UNK -0.0133 8 C7 -5.1290 0.0740 -0.7560 C.ar 1 UNK 0.1585 9 C8 -5.6310 -0.6210 0.3440 C.ar 1 UNK 0.1582 10 C9 -4.7550 -1.2030 1.2600 C.ar 1 UNK -0.0163 11 C10 -3.3770 -1.0890 1.0760 C.ar 1 UNK -0.0549 12 O -5.9750 0.6460 -1.6590 O.3 1 UNK -0.5033 13 O1 -6.9740 -0.7390 0.5340 O.3 1 UNK -0.5033 14 H 1.2480 0.8383 -0.2486 H 1 UNK 0.0265 15 H1 0.9133 -0.0590 1.2462 H 1 UNK 0.0265 16 H2 1.1891 2.9209 1.0255 H 1 UNK 0.0230 17 H3 2.3766 1.8295 1.6978 H 1 UNK 0.0230 18 H4 0.8302 2.0310 2.4858 H 1 UNK 0.0230 19 H5 -1.2409 1.0487 1.4212 H 1 UNK 0.0301 20 H6 -0.6486 2.1795 -1.3158 H 1 UNK 0.0233 21 H7 -0.7160 3.1012 0.1671 H 1 UNK 0.0233 22 H8 -2.1619 2.3451 -0.4582 H 1 UNK 0.0233 23 H9 -1.2034 -0.2191 -1.2703 H 1 UNK 0.0316 24 H10 -0.9525 -1.1291 0.2373 H 1 UNK 0.0316 25 H11 -3.3736 0.7016 -1.7516 H 1 UNK 0.0658 26 H12 -5.1262 -1.7179 2.0737 H 1 UNK 0.0655 27 H13 -2.7237 -1.5168 1.7507 H 1 UNK 0.0621 28 H14 -5.6295 1.1112 -2.3953 H 1 UNK 0.2923 29 H15 -7.5694 -0.3510 -0.0766 H 1 UNK 0.2923 @BOND 1 12 8 1 2 7 8 ar 3 7 6 ar 4 8 9 ar 5 4 3 1 6 5 6 1 7 5 3 1 8 6 11 ar 9 9 13 1 10 9 10 ar 11 3 1 1 12 1 2 1 13 11 10 ar 14 1 14 1 15 1 15 1 16 2 16 1 17 2 17 1 18 2 18 1 19 3 19 1 20 4 20 1 21 4 21 1 22 4 22 1 23 5 23 1 24 5 24 1 25 7 25 1 26 10 26 1 27 11 27 1 28 12 28 1 29 13 29 1 @MOLECULE FDBF00200 29 29 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.7530 0.8470 0.7000 C.3 1 UNK -0.0401 2 C1 1.3310 1.9940 1.5410 C.3 1 UNK -0.0621 3 C2 -0.7850 0.9750 0.4560 C.3 1 UNK -0.0530 4 C3 -1.1020 2.2470 -0.3490 C.3 1 UNK -0.0650 5 C4 1.5750 0.7250 -0.6060 C.3 1 UNK -0.0250 6 C5 2.9370 0.0970 -0.4340 C.ar 1 UNK -0.0434 7 C6 4.0280 0.9060 -0.1580 C.ar 1 UNK -0.0133 8 C7 5.2870 0.3260 0.0000 C.ar 1 UNK 0.1585 9 C8 5.4380 -1.0560 -0.1200 C.ar 1 UNK 0.1582 10 C9 4.3310 -1.8570 -0.3990 C.ar 1 UNK -0.0163 11 C10 3.0720 -1.2770 -0.5570 C.ar 1 UNK -0.0549 12 O 6.3610 1.1190 0.2740 O.3 1 UNK -0.5033 13 O1 6.6620 -1.6340 0.0330 O.3 1 UNK -0.5033 14 H 0.8465 -0.0660 1.2501 H 1 UNK 0.0301 15 H1 1.2426 2.9128 0.9998 H 1 UNK 0.0233 16 H2 2.3627 1.7998 1.7479 H 1 UNK 0.0233 17 H3 0.7906 2.0688 2.4615 H 1 UNK 0.0233 18 H4 -1.1269 0.1199 -0.0888 H 1 UNK 0.0265 19 H5 -1.2805 1.0336 1.4025 H 1 UNK 0.0265 20 H6 -0.6112 2.1997 -1.2986 H 1 UNK 0.0230 21 H7 -0.7561 3.1049 0.1888 H 1 UNK 0.0230 22 H8 -2.1591 2.3212 -0.4971 H 1 UNK 0.0230 23 H9 1.0171 0.1284 -1.2972 H 1 UNK 0.0316 24 H10 1.7425 1.7230 -0.9536 H 1 UNK 0.0316 25 H11 3.9102 1.9275 -0.0702 H 1 UNK 0.0658 26 H12 4.4431 -2.8790 -0.4886 H 1 UNK 0.0655 27 H13 2.2495 -1.8651 -0.7634 H 1 UNK 0.0621 28 H14 6.2508 2.0461 0.3529 H 1 UNK 0.2923 29 H15 6.7551 -2.5627 -0.0491 H 1 UNK 0.2923 @BOND 1 5 6 1 2 5 1 1 3 11 6 ar 4 11 10 ar 5 6 7 ar 6 10 9 ar 7 4 3 1 8 7 8 ar 9 9 8 ar 10 9 13 1 11 8 12 1 12 3 1 1 13 1 2 1 14 1 14 1 15 2 15 1 16 2 16 1 17 2 17 1 18 3 18 1 19 3 19 1 20 4 20 1 21 4 21 1 22 4 22 1 23 5 23 1 24 5 24 1 25 7 25 1 26 10 26 1 27 11 27 1 28 12 28 1 29 13 29 1 @MOLECULE FDBF00201 32 32 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.7530 0.8470 0.7000 C.3 1 UNK -0.0438 2 C1 1.3310 1.9940 1.5410 C.3 1 UNK -0.0624 3 C2 -0.7850 0.9750 0.4560 C.3 1 UNK -0.0376 4 C3 -1.1020 2.2470 -0.3490 C.3 1 UNK -0.0619 5 C4 1.5750 0.7250 -0.6060 C.3 1 UNK -0.0624 6 C5 -1.4010 -0.2720 -0.2200 C.3 1 UNK -0.0247 7 C6 -2.8950 -0.3960 -0.0210 C.ar 1 UNK -0.0434 8 C7 -3.7510 0.1880 -0.9400 C.ar 1 UNK -0.0133 9 C8 -5.1290 0.0740 -0.7560 C.ar 1 UNK 0.1585 10 C9 -5.6310 -0.6210 0.3440 C.ar 1 UNK 0.1582 11 C10 -4.7550 -1.2030 1.2600 C.ar 1 UNK -0.0163 12 C11 -3.3770 -1.0890 1.0760 C.ar 1 UNK -0.0549 13 O -5.9750 0.6460 -1.6590 O.3 1 UNK -0.5033 14 O1 -6.9740 -0.7390 0.5340 O.3 1 UNK -0.5033 15 H 0.8465 -0.0660 1.2501 H 1 UNK 0.0298 16 H1 1.2426 2.9128 0.9998 H 1 UNK 0.0232 17 H2 2.3627 1.7998 1.7479 H 1 UNK 0.0232 18 H3 0.7906 2.0688 2.4615 H 1 UNK 0.0232 19 H4 -1.2409 1.0487 1.4212 H 1 UNK 0.0304 20 H5 -0.6486 2.1795 -1.3158 H 1 UNK 0.0233 21 H6 -0.7160 3.1012 0.1671 H 1 UNK 0.0233 22 H7 -2.1619 2.3451 -0.4582 H 1 UNK 0.0233 23 H8 1.4903 1.6323 -1.1668 H 1 UNK 0.0232 24 H9 1.2002 -0.0906 -1.1885 H 1 UNK 0.0232 25 H10 2.6026 0.5489 -0.3655 H 1 UNK 0.0232 26 H11 -1.2034 -0.2191 -1.2703 H 1 UNK 0.0316 27 H12 -0.9525 -1.1291 0.2373 H 1 UNK 0.0316 28 H13 -3.3736 0.7016 -1.7516 H 1 UNK 0.0658 29 H14 -5.1262 -1.7179 2.0737 H 1 UNK 0.0655 30 H15 -2.7237 -1.5168 1.7507 H 1 UNK 0.0621 31 H16 -5.6295 1.1112 -2.3953 H 1 UNK 0.2923 32 H17 -7.5694 -0.3510 -0.0766 H 1 UNK 0.2923 @BOND 1 13 9 1 2 8 9 ar 3 8 7 ar 4 9 10 ar 5 5 1 1 6 4 3 1 7 6 7 1 8 6 3 1 9 7 12 ar 10 10 14 1 11 10 11 ar 12 3 1 1 13 1 2 1 14 12 11 ar 15 1 15 1 16 2 16 1 17 2 17 1 18 2 18 1 19 3 19 1 20 4 20 1 21 4 21 1 22 4 22 1 23 5 23 1 24 5 24 1 25 5 25 1 26 6 26 1 27 6 27 1 28 8 28 1 29 11 29 1 30 12 30 1 31 13 31 1 32 14 32 1 @MOLECULE FDBF00202 32 32 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.7530 0.8470 0.7000 C.3 1 UNK -0.0376 2 C1 1.3310 1.9940 1.5410 C.3 1 UNK -0.0619 3 C2 -0.7850 0.9750 0.4560 C.3 1 UNK -0.0438 4 C3 -1.1020 2.2470 -0.3490 C.3 1 UNK -0.0624 5 C4 1.5750 0.7250 -0.6060 C.3 1 UNK -0.0247 6 C5 -1.4010 -0.2720 -0.2200 C.3 1 UNK -0.0624 7 C6 2.9370 0.0970 -0.4340 C.ar 1 UNK -0.0434 8 C7 4.0280 0.9060 -0.1580 C.ar 1 UNK -0.0133 9 C8 5.2870 0.3260 0.0000 C.ar 1 UNK 0.1585 10 C9 5.4380 -1.0560 -0.1200 C.ar 1 UNK 0.1582 11 C10 4.3310 -1.8570 -0.3990 C.ar 1 UNK -0.0163 12 C11 3.0720 -1.2770 -0.5570 C.ar 1 UNK -0.0549 13 O 6.3610 1.1190 0.2740 O.3 1 UNK -0.5033 14 O1 6.6620 -1.6340 0.0330 O.3 1 UNK -0.5033 15 H 0.8465 -0.0660 1.2501 H 1 UNK 0.0304 16 H1 1.2426 2.9128 0.9998 H 1 UNK 0.0233 17 H2 2.3627 1.7998 1.7479 H 1 UNK 0.0233 18 H3 0.7906 2.0688 2.4615 H 1 UNK 0.0233 19 H4 -1.2409 1.0487 1.4212 H 1 UNK 0.0298 20 H5 -0.6486 2.1795 -1.3158 H 1 UNK 0.0232 21 H6 -0.7160 3.1012 0.1671 H 1 UNK 0.0232 22 H7 -2.1619 2.3451 -0.4582 H 1 UNK 0.0232 23 H8 1.0171 0.1284 -1.2972 H 1 UNK 0.0316 24 H9 1.7425 1.7230 -0.9536 H 1 UNK 0.0316 25 H10 -0.9780 -0.3946 -1.1952 H 1 UNK 0.0232 26 H11 -2.4602 -0.1456 -0.3040 H 1 UNK 0.0232 27 H12 -1.1910 -1.1386 0.3714 H 1 UNK 0.0232 28 H13 3.9102 1.9275 -0.0702 H 1 UNK 0.0658 29 H14 4.4431 -2.8790 -0.4886 H 1 UNK 0.0655 30 H15 2.2495 -1.8651 -0.7634 H 1 UNK 0.0621 31 H16 6.2508 2.0461 0.3529 H 1 UNK 0.2923 32 H17 6.7551 -2.5627 -0.0491 H 1 UNK 0.2923 @BOND 1 5 7 1 2 5 1 1 3 12 7 ar 4 12 11 ar 5 7 8 ar 6 11 10 ar 7 4 3 1 8 6 3 1 9 8 9 ar 10 10 9 ar 11 10 14 1 12 9 13 1 13 3 1 1 14 1 2 1 15 1 15 1 16 2 16 1 17 2 17 1 18 2 18 1 19 3 19 1 20 4 20 1 21 4 21 1 22 4 22 1 23 5 23 1 24 5 24 1 25 6 25 1 26 6 26 1 27 6 27 1 28 8 28 1 29 11 29 1 30 12 30 1 31 13 31 1 32 14 32 1 @MOLECULE FDBF00203 14 14 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.8950 -0.3960 -0.0210 C.ar 1 UNK -0.0581 2 C1 -3.7510 0.1880 -0.9400 C.ar 1 UNK -0.0165 3 C2 -5.1290 0.0740 -0.7560 C.ar 1 UNK 0.1582 4 C3 -5.6310 -0.6210 0.3440 C.ar 1 UNK 0.1582 5 C4 -4.7550 -1.2030 1.2600 C.ar 1 UNK -0.0165 6 C5 -3.3770 -1.0890 1.0760 C.ar 1 UNK -0.0581 7 O -5.9750 0.6460 -1.6590 O.3 1 UNK -0.5033 8 O1 -6.9740 -0.7390 0.5340 O.3 1 UNK -0.5033 9 H -1.8754 -0.3126 -0.1571 H 1 UNK 0.0619 10 H1 -3.3736 0.7016 -1.7516 H 1 UNK 0.0655 11 H2 -5.1262 -1.7179 2.0737 H 1 UNK 0.0655 12 H3 -2.7237 -1.5168 1.7507 H 1 UNK 0.0619 13 H4 -5.6295 1.1112 -2.3953 H 1 UNK 0.2923 14 H5 -7.5694 -0.3510 -0.0766 H 1 UNK 0.2923 @BOND 1 1 2 ar 2 1 6 ar 3 2 3 ar 4 3 7 1 5 3 4 ar 6 4 8 1 7 4 5 ar 8 5 6 ar 9 1 9 1 10 2 10 1 11 5 11 1 12 6 12 1 13 7 13 1 14 8 14 1 @MOLECULE FDBF00204 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 O 4.9250 -0.6610 -1.0410 O.2 1 UNK -0.2986 2 C 4.0000 -0.9250 -0.2740 C.2 1 UNK 0.1455 3 C1 3.9750 -2.1880 0.5620 C.3 1 UNK 0.0992 4 O1 5.2870 -2.5930 0.8920 O.3 1 UNK -0.3878 5 H 3.2128 -0.2621 -0.1974 H 1 UNK 0.1051 6 H1 3.4957 -2.9673 0.0071 H 1 UNK 0.0633 7 H2 3.4373 -1.9921 1.4661 H 1 UNK 0.0633 8 H3 5.7839 -2.7734 0.0787 H 1 UNK 0.2100 @BOND 1 1 2 2 2 2 3 1 3 3 4 1 4 2 5 1 5 3 6 1 6 3 7 1 7 4 8 1 @MOLECULE FDBF00205 15 15 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.3180 -0.8070 -0.2450 C.3 1 UNK -0.0397 2 Cl -4.5470 0.3710 0.2500 Cl 1 UNK -0.0835 3 C1 -2.8660 0.0330 0.1080 C.ar 1 UNK 0.0410 4 C2 -2.3950 -0.7280 -0.9620 C.ar 1 UNK -0.0431 5 C3 -1.0320 -1.0020 -1.0770 C.ar 1 UNK -0.0575 6 C4 -0.1730 -0.5080 -0.1190 C.ar 1 UNK -0.0504 7 C5 -0.6110 0.2460 0.9490 C.ar 1 UNK -0.0575 8 C6 -1.9740 0.5190 1.0640 C.ar 1 UNK -0.0431 9 H 1.4906 -1.3977 -1.1203 H 1 UNK 0.0278 10 H1 1.6482 -1.3448 0.6191 H 1 UNK 0.0278 11 H2 1.8608 0.1119 -0.3221 H 1 UNK 0.0278 12 H3 -3.0550 -1.0884 -1.6687 H 1 UNK 0.0632 13 H4 -0.6735 -1.5641 -1.8647 H 1 UNK 0.0621 14 H5 0.0573 0.6018 1.6503 H 1 UNK 0.0621 15 H6 -2.3226 1.0806 1.8565 H 1 UNK 0.0632 @BOND 1 5 4 ar 2 5 6 ar 3 4 3 ar 4 1 6 1 5 6 7 ar 6 3 2 1 7 3 8 ar 8 7 8 ar 9 1 9 1 10 1 10 1 11 1 11 1 12 4 12 1 13 5 13 1 14 7 14 1 15 8 15 1 @MOLECULE FDBF00206 20 20 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.3180 -0.8070 -0.2450 C.3 1 UNK -0.0226 2 C1 2.1480 0.3420 0.3730 C.3 1 UNK -0.0092 3 O 2.0610 2.7030 0.6350 O.co2 1 UNK -0.5498 4 C2 1.8920 1.6940 -0.2600 C.2 1 UNK 0.0421 5 O1 1.5430 1.8840 -1.4170 O.co2 1 UNK -0.5498 6 Cl -4.5470 0.3710 0.2500 Cl 1 UNK -0.0835 7 C3 -2.8660 0.0330 0.1080 C.ar 1 UNK 0.0410 8 C4 -2.3950 -0.7280 -0.9620 C.ar 1 UNK -0.0431 9 C5 -1.0320 -1.0020 -1.0770 C.ar 1 UNK -0.0572 10 C6 -0.1730 -0.5080 -0.1190 C.ar 1 UNK -0.0469 11 C7 -0.6110 0.2460 0.9490 C.ar 1 UNK -0.0572 12 C8 -1.9740 0.5190 1.0640 C.ar 1 UNK -0.0431 13 H 1.5716 -0.9093 -1.2795 H 1 UNK 0.0317 14 H1 1.5369 -1.7152 0.2767 H 1 UNK 0.0317 15 H2 1.9101 0.4071 1.4142 H 1 UNK 0.0328 16 H3 3.1779 0.1085 0.2005 H 1 UNK 0.0328 17 H4 -3.0550 -1.0884 -1.6687 H 1 UNK 0.0632 18 H5 -0.6735 -1.5641 -1.8647 H 1 UNK 0.0621 19 H6 0.0573 0.6018 1.6503 H 1 UNK 0.0621 20 H7 -2.3226 1.0806 1.8565 H 1 UNK 0.0632 @BOND 1 5 4 ar 2 9 8 ar 3 9 10 ar 4 8 7 ar 5 4 2 1 6 4 3 ar 7 1 10 1 8 1 2 1 9 10 11 ar 10 7 6 1 11 7 12 ar 12 11 12 ar 13 1 13 1 14 1 14 1 15 2 15 1 16 2 16 1 17 8 17 1 18 9 18 1 19 11 19 1 20 12 20 1 @MOLECULE FDBF00207 21 21 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.3180 -0.8070 -0.2450 C.3 1 UNK 0.0126 2 Cl -4.5470 0.3710 0.2500 Cl 1 UNK -0.0835 3 C1 -2.8660 0.0330 0.1080 C.ar 1 UNK 0.0410 4 C2 -2.3950 -0.7280 -0.9620 C.ar 1 UNK -0.0431 5 C3 -1.0320 -1.0020 -1.0770 C.ar 1 UNK -0.0570 6 C4 -0.1730 -0.5080 -0.1190 C.ar 1 UNK -0.0423 7 C5 -0.6110 0.2460 0.9490 C.ar 1 UNK -0.0570 8 C6 -1.9740 0.5190 1.0640 C.ar 1 UNK -0.0431 9 N 3.0220 -2.5590 0.3170 N.4 1 UNK 0.2188 10 C7 1.6130 -2.1880 0.3840 C.3 1 UNK -0.0313 11 H 1.8789 -0.0532 0.2669 H 1 UNK 0.0365 12 H1 1.5977 -0.8146 -1.2778 H 1 UNK 0.0365 13 H2 -3.0550 -1.0884 -1.6687 H 1 UNK 0.0632 14 H3 -0.6735 -1.5641 -1.8647 H 1 UNK 0.0621 15 H4 0.0573 0.6018 1.6503 H 1 UNK 0.0621 16 H5 -2.3226 1.0806 1.8565 H 1 UNK 0.0632 17 H6 3.1531 -3.4752 0.7458 H 1 UNK 0.1994 18 H7 3.5800 -1.8667 0.8168 H 1 UNK 0.1994 19 H8 3.3182 -2.5945 -0.6584 H 1 UNK 0.1994 20 H9 1.0411 -2.9280 -0.1359 H 1 UNK 0.0816 21 H10 1.3476 -2.1300 1.4189 H 1 UNK 0.0816 @BOND 1 5 4 ar 2 5 6 ar 3 4 3 ar 4 1 6 1 5 1 10 1 6 6 7 ar 7 3 2 1 8 3 8 ar 9 9 10 1 10 7 8 ar 11 1 11 1 12 1 12 1 13 4 13 1 14 5 14 1 15 7 15 1 16 8 16 1 17 9 17 1 18 9 18 1 19 9 19 1 20 10 20 1 21 10 21 1 @MOLECULE FDBF00208 14 13 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.2220 -0.4570 0.7920 C.3 1 UNK -0.0220 2 N -3.5850 -0.4600 0.1220 N.4 1 UNK 0.2203 3 C1 -2.2240 -0.1760 -0.3440 C.3 1 UNK -0.0301 4 C2 -2.1750 1.2730 -0.8280 C.3 1 UNK -0.0220 5 H -0.2291 -0.2496 0.4513 H 1 UNK 0.0284 6 H1 -1.2918 -1.4842 1.0832 H 1 UNK 0.0284 7 H2 -1.4491 0.1676 1.6305 H 1 UNK 0.0284 8 H3 -4.2478 -0.2738 -0.6306 H 1 UNK 0.1997 9 H4 -3.8019 0.1355 0.9212 H 1 UNK 0.1997 10 H5 -3.6520 -1.4392 0.3995 H 1 UNK 0.1997 11 H6 -1.9518 -0.8096 -1.1621 H 1 UNK 0.0844 12 H7 -2.4442 1.9266 -0.0248 H 1 UNK 0.0284 13 H8 -2.8620 1.4018 -1.6382 H 1 UNK 0.0284 14 H9 -1.1846 1.5049 -1.1599 H 1 UNK 0.0284 @BOND 1 4 3 1 2 3 2 1 3 3 1 1 4 1 5 1 5 1 6 1 6 1 7 1 7 2 8 1 8 2 9 1 9 2 10 1 10 3 11 1 11 4 12 1 12 4 13 1 13 4 14 1 @MOLECULE FDBF00209 18 18 0 0 0 SMALL GASTEIGER @ATOM 1 N 1.7000 -0.6520 0.5010 N.4 1 UNK 0.2331 2 C 0.8830 -0.1410 -0.6170 C.3 1 UNK -0.0320 3 C1 1.5190 1.2140 -0.9780 C.3 1 UNK -0.0077 4 C2 2.7260 1.3450 -0.0590 C.3 1 UNK -0.0077 5 C3 3.0380 -0.0870 0.3260 C.3 1 UNK -0.0320 6 C4 1.7250 -2.1080 0.5760 C.3 1 UNK -0.0431 7 H 1.2923 -0.3652 1.3909 H 1 UNK 0.2030 8 H1 -0.1345 -0.0111 -0.3123 H 1 UNK 0.0814 9 H2 0.8669 -0.8150 -1.4479 H 1 UNK 0.0814 10 H3 0.8270 2.0115 -0.8047 H 1 UNK 0.0319 11 H4 1.7948 1.2642 -2.0106 H 1 UNK 0.0319 12 H5 2.4868 1.9294 0.8048 H 1 UNK 0.0319 13 H6 3.5522 1.8394 -0.5258 H 1 UNK 0.0319 14 H7 3.5743 -0.5906 -0.4509 H 1 UNK 0.0814 15 H8 3.6608 -0.1756 1.1915 H 1 UNK 0.0814 16 H9 2.1424 -2.5045 -0.3259 H 1 UNK 0.0777 17 H10 0.7279 -2.4760 0.6994 H 1 UNK 0.0777 18 H11 2.3231 -2.4120 1.4096 H 1 UNK 0.0777 @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 7 1 7 1 8 2 8 1 9 2 9 1 10 3 10 1 11 3 11 1 12 4 12 1 13 4 13 1 14 5 14 1 15 5 15 1 16 6 16 1 17 6 17 1 18 6 18 1 @MOLECULE FDBF00210 31 33 0 0 0 SMALL GASTEIGER @ATOM 1 S 2.5390 1.3730 0.3530 S.3 1 UNK -0.1269 2 C 1.0240 1.5460 -0.6060 C.3 1 UNK 0.0305 3 C1 0.2360 0.2580 -0.3180 C.3 1 UNK 0.1224 4 O 1.2120 -0.8120 -0.3410 O.3 1 UNK -0.3536 5 C2 2.3710 -0.4260 0.4090 C.3 1 UNK 0.1024 6 C3 -0.5360 0.2470 1.0370 C.3 1 UNK 0.0036 7 C4 -1.7250 1.2210 0.9570 C.3 1 UNK -0.0067 8 C5 -2.6630 0.7840 -0.1780 C.3 1 UNK -0.0314 9 N -2.1260 -0.3790 -0.9180 N.4 1 UNK 0.2373 10 C6 -0.7890 -0.0230 -1.4500 C.3 1 UNK -0.0010 11 C7 -1.9890 -1.5210 0.0110 C.3 1 UNK -0.0314 12 C8 -1.1380 -1.1590 1.2370 C.3 1 UNK -0.0067 13 C9 3.5850 -1.1100 -0.1930 C.3 1 UNK -0.0292 14 H 1.2446 1.6288 -1.6497 H 1 UNK 0.0407 15 H1 0.4748 2.4259 -0.3433 H 1 UNK 0.0407 16 H2 2.2803 -0.7225 1.4331 H 1 UNK 0.0710 17 H3 0.1316 0.5185 1.8279 H 1 UNK 0.0334 18 H4 -1.3648 2.2096 0.7625 H 1 UNK 0.0320 19 H5 -2.2575 1.2140 1.8851 H 1 UNK 0.0320 20 H6 -2.7868 1.6003 -0.8586 H 1 UNK 0.0814 21 H7 -3.5989 0.4990 0.2553 H 1 UNK 0.0814 22 H8 -2.7530 -0.6310 -1.6820 H 1 UNK 0.2034 23 H9 -0.4287 -0.8340 -2.0478 H 1 UNK 0.0843 24 H10 -0.8928 0.8708 -2.0289 H 1 UNK 0.0843 25 H11 -1.5237 -2.3342 -0.5058 H 1 UNK 0.0814 26 H12 -2.9663 -1.7916 0.3523 H 1 UNK 0.0814 27 H13 -1.7519 -1.1645 2.1134 H 1 UNK 0.0320 28 H14 -0.3510 -1.8746 1.3533 H 1 UNK 0.0320 29 H15 3.6857 -0.8205 -1.2182 H 1 UNK 0.0263 30 H16 3.4630 -2.1713 -0.1324 H 1 UNK 0.0263 31 H17 4.4620 -0.8203 0.3472 H 1 UNK 0.0263 @BOND 1 1 2 1 2 1 5 1 3 2 3 1 4 3 4 1 5 3 6 1 6 3 10 1 7 4 5 1 8 5 13 1 9 6 7 1 10 6 12 1 11 7 8 1 12 8 9 1 13 9 10 1 14 9 11 1 15 11 12 1 16 2 14 1 17 2 15 1 18 5 16 1 19 6 17 1 20 7 18 1 21 7 19 1 22 8 20 1 23 8 21 1 24 9 22 1 25 10 23 1 26 10 24 1 27 11 25 1 28 11 26 1 29 12 27 1 30 12 28 1 31 13 29 1 32 13 30 1 33 13 31 1 @MOLECULE FDBF00211 16 16 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.0690 -1.3430 1.0030 C.3 1 UNK 0.0788 2 C1 1.7380 -1.2920 -0.2350 C.ar 1 UNK -0.0615 3 C2 1.0720 -1.6300 0.9430 C.ar 1 UNK -0.0583 4 C3 -0.3180 -1.7510 0.9490 C.ar 1 UNK -0.0200 5 C4 -1.0410 -1.5330 -0.2240 C.ar 1 UNK 0.1201 6 C5 -0.3750 -1.1960 -1.4020 C.ar 1 UNK -0.0200 7 C6 1.0150 -1.0750 -1.4070 C.ar 1 UNK -0.0583 8 O -2.4050 -1.6510 -0.2190 O.3 1 UNK -0.4951 9 H -4.1238 -1.4728 0.8783 H 1 UNK 0.0660 10 H1 -2.8641 -0.3285 1.2744 H 1 UNK 0.0660 11 H2 -2.7179 -1.9964 1.7742 H 1 UNK 0.0660 12 H3 2.7661 -1.2025 -0.2390 H 1 UNK 0.0618 13 H4 1.6075 -1.7906 1.8104 H 1 UNK 0.0619 14 H5 -0.8108 -2.0015 1.8204 H 1 UNK 0.0654 15 H6 -0.9101 -1.0362 -2.2698 H 1 UNK 0.0654 16 H7 1.5080 -0.8248 -2.2785 H 1 UNK 0.0619 @BOND 1 7 6 ar 2 7 2 ar 3 6 5 ar 4 2 3 ar 5 5 8 1 6 5 4 ar 7 8 1 1 8 3 4 ar 9 1 9 1 10 1 10 1 11 1 11 1 12 2 12 1 13 3 13 1 14 4 14 1 15 6 15 1 16 7 16 1 @MOLECULE FDBF00212 17 16 0 0 0 SMALL GASTEIGER @ATOM 1 C -4.4160 0.5050 -0.1360 C.3 1 UNK -0.0446 2 C1 -3.5930 2.7540 -0.2920 C.3 1 UNK -0.0287 3 C2 -3.3090 3.9640 0.5920 C.3 1 UNK -0.0219 4 C3 -2.5200 2.5960 -1.3650 C.3 1 UNK -0.0219 5 N -3.6620 1.5560 0.5340 N.4 1 UNK 0.2266 6 H -4.4522 -0.3623 0.4897 H 1 UNK 0.0777 7 H1 -3.9385 0.2578 -1.0611 H 1 UNK 0.0777 8 H2 -5.4112 0.8475 -0.3288 H 1 UNK 0.0777 9 H3 -4.5308 2.9016 -0.7856 H 1 UNK 0.0845 10 H4 -2.3727 3.8286 1.0919 H 1 UNK 0.0284 11 H5 -4.0889 4.0668 1.3173 H 1 UNK 0.0284 12 H6 -3.2661 4.8455 -0.0130 H 1 UNK 0.0284 13 H7 -1.5686 2.4465 -0.8987 H 1 UNK 0.0284 14 H8 -2.4865 3.4788 -1.9686 H 1 UNK 0.0284 15 H9 -2.7523 1.7519 -1.9802 H 1 UNK 0.0284 16 H10 -4.1198 1.7847 1.4164 H 1 UNK 0.2013 17 H11 -2.7134 1.2204 0.7011 H 1 UNK 0.2013 @BOND 1 4 2 1 2 2 5 1 3 2 3 1 4 1 5 1 5 1 6 1 6 1 7 1 7 1 8 1 8 2 9 1 9 3 10 1 10 3 11 1 11 3 12 1 12 4 13 1 13 4 14 1 14 4 15 1 15 5 16 1 16 5 17 1 @MOLECULE FDBF00214 13 12 0 0 0 SMALL GASTEIGER @ATOM 1 C -4.4160 0.5050 -0.1360 C.3 1 UNK -0.0368 2 C1 -3.0690 -1.3430 1.0030 C.3 1 UNK 0.0699 3 O -2.4050 -1.6510 -0.2190 O.3 1 UNK -0.3925 4 C2 -4.4550 -0.7870 0.6840 C.3 1 UNK 0.0754 5 O1 -5.1790 -1.7680 -0.0640 O.3 1 UNK -0.3898 6 H -5.4152 0.8388 -0.3235 H 1 UNK 0.0255 7 H1 -3.9206 0.3220 -1.0666 H 1 UNK 0.0255 8 H2 -3.8850 1.2574 0.4089 H 1 UNK 0.0255 9 H3 -2.5047 -0.6129 1.5447 H 1 UNK 0.0583 10 H4 -3.1604 -2.2266 1.5995 H 1 UNK 0.0583 11 H5 -2.3251 -0.8466 -0.7552 H 1 UNK 0.2095 12 H6 -4.9245 -0.5606 1.6184 H 1 UNK 0.0613 13 H7 -4.7189 -1.9415 -0.9001 H 1 UNK 0.2099 @BOND 1 3 2 1 2 1 4 1 3 5 4 1 4 4 2 1 5 1 6 1 6 1 7 1 7 1 8 1 8 2 9 1 9 2 10 1 10 3 11 1 11 4 12 1 12 5 13 1 @MOLECULE FDBF00215 20 20 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.0690 -1.3430 1.0030 C.3 1 UNK 0.1126 2 C1 1.7380 -1.2920 -0.2350 C.ar 1 UNK -0.0615 3 C2 1.0720 -1.6300 0.9430 C.ar 1 UNK -0.0583 4 C3 -0.3180 -1.7510 0.9490 C.ar 1 UNK -0.0199 5 C4 -1.0410 -1.5330 -0.2240 C.ar 1 UNK 0.1206 6 C5 -0.3750 -1.1960 -1.4020 C.ar 1 UNK -0.0199 7 C6 1.0150 -1.0750 -1.4070 C.ar 1 UNK -0.0583 8 O -2.4050 -1.6510 -0.2190 O.3 1 UNK -0.4897 9 C7 -4.4550 -0.7870 0.6840 C.3 1 UNK 0.0783 10 O1 -5.1790 -1.7680 -0.0640 O.3 1 UNK -0.3917 11 H -2.5047 -0.6129 1.5447 H 1 UNK 0.0720 12 H1 -3.1604 -2.2266 1.5995 H 1 UNK 0.0720 13 H2 2.7661 -1.2025 -0.2390 H 1 UNK 0.0618 14 H3 1.6075 -1.7906 1.8104 H 1 UNK 0.0619 15 H4 -0.8108 -2.0015 1.8204 H 1 UNK 0.0654 16 H5 -0.9101 -1.0362 -2.2698 H 1 UNK 0.0654 17 H6 1.5080 -0.8248 -2.2785 H 1 UNK 0.0619 18 H7 -4.9751 -0.5713 1.5939 H 1 UNK 0.0591 19 H8 -4.3652 0.1142 0.1142 H 1 UNK 0.0591 20 H9 -5.2561 -2.5813 0.4590 H 1 UNK 0.2095 @BOND 1 7 6 ar 2 7 2 ar 3 6 5 ar 4 2 3 ar 5 5 8 1 6 5 4 ar 7 8 1 1 8 10 9 1 9 9 1 1 10 3 4 ar 11 1 11 1 12 1 12 1 13 2 13 1 14 3 14 1 15 4 15 1 16 6 16 1 17 7 17 1 18 9 18 1 19 9 19 1 20 10 20 1 @MOLECULE FDBF00216 19 19 0 0 0 SMALL GASTEIGER @ATOM 1 O -2.4050 -1.6510 -0.2190 O.3 1 UNK -0.5068 2 C 1.7380 -1.2920 -0.2350 C.ar 1 UNK -0.0474 3 C1 1.0720 -1.6300 0.9430 C.ar 1 UNK -0.0551 4 C2 -0.3180 -1.7510 0.9490 C.ar 1 UNK -0.0199 5 C3 -1.0410 -1.5330 -0.2240 C.ar 1 UNK 0.1169 6 C4 -0.3750 -1.1960 -1.4020 C.ar 1 UNK -0.0199 7 C5 1.0150 -1.0750 -1.4070 C.ar 1 UNK -0.0551 8 C6 3.2240 -1.1630 -0.2410 C.3 1 UNK -0.0305 9 C7 3.6850 0.2640 0.0850 C.3 1 UNK -0.0613 10 H -2.8908 -1.5046 -1.0067 H 1 UNK 0.2921 11 H1 1.6075 -1.7906 1.8104 H 1 UNK 0.0621 12 H2 -0.8108 -2.0015 1.8204 H 1 UNK 0.0654 13 H3 -0.9101 -1.0362 -2.2698 H 1 UNK 0.0654 14 H4 1.5080 -0.8248 -2.2785 H 1 UNK 0.0621 15 H5 3.5888 -1.4295 -1.2109 H 1 UNK 0.0311 16 H6 3.6125 -1.8136 0.5144 H 1 UNK 0.0311 17 H7 3.3098 0.9381 -0.6564 H 1 UNK 0.0233 18 H8 4.7544 0.3006 0.0918 H 1 UNK 0.0233 19 H9 3.3123 0.5482 1.0469 H 1 UNK 0.0233 @BOND 1 7 6 ar 2 7 2 ar 3 6 5 ar 4 8 2 1 5 8 9 1 6 2 3 ar 7 5 1 1 8 5 4 ar 9 3 4 ar 10 1 10 1 11 3 11 1 12 4 12 1 13 6 13 1 14 7 14 1 15 8 15 1 16 8 16 1 17 9 17 1 18 9 18 1 19 9 19 1 @MOLECULE FDBF00217 21 20 0 0 0 SMALL GASTEIGER @ATOM 1 C -4.4160 0.5050 -0.1360 C.3 1 UNK -0.0097 2 C1 -3.5930 2.7540 -0.2920 C.3 1 UNK -0.0283 3 C2 -3.3090 3.9640 0.5920 C.3 1 UNK -0.0219 4 C3 -2.5200 2.5960 -1.3650 C.3 1 UNK -0.0219 5 N -3.6620 1.5560 0.5340 N.4 1 UNK 0.2304 6 C4 -4.4550 -0.7870 0.6840 C.3 1 UNK 0.0840 7 O -5.1790 -1.7680 -0.0640 O.3 1 UNK -0.3898 8 H -3.9578 0.3003 -1.0810 H 1 UNK 0.0836 9 H1 -5.4220 0.8480 -0.2589 H 1 UNK 0.0836 10 H2 -4.5308 2.9016 -0.7856 H 1 UNK 0.0845 11 H3 -2.3727 3.8286 1.0919 H 1 UNK 0.0284 12 H4 -4.0889 4.0668 1.3173 H 1 UNK 0.0284 13 H5 -3.2661 4.8455 -0.0130 H 1 UNK 0.0284 14 H6 -1.5686 2.4465 -0.8987 H 1 UNK 0.0284 15 H7 -2.4865 3.4788 -1.9686 H 1 UNK 0.0284 16 H8 -2.7523 1.7519 -1.9802 H 1 UNK 0.0284 17 H9 -4.1198 1.7847 1.4164 H 1 UNK 0.2017 18 H10 -2.7134 1.2204 0.7011 H 1 UNK 0.2017 19 H11 -4.9455 -0.6088 1.6181 H 1 UNK 0.0610 20 H12 -3.4610 -1.1308 0.8805 H 1 UNK 0.0610 21 H13 -6.0775 -1.4454 -0.2358 H 1 UNK 0.2096 @BOND 1 4 2 1 2 2 5 1 3 2 3 1 4 1 5 1 5 1 6 1 6 7 6 1 7 1 8 1 8 1 9 1 9 2 10 1 10 3 11 1 11 3 12 1 12 3 13 1 13 4 14 1 14 4 15 1 15 4 16 1 16 5 17 1 17 5 18 1 18 6 19 1 19 6 20 1 20 7 21 1 @MOLECULE FDBF00218 19 19 0 0 0 SMALL GASTEIGER @ATOM 1 O -2.4050 -1.6510 -0.2190 O.3 1 UNK -0.4951 2 C -3.0690 -1.3430 1.0030 C.3 1 UNK 0.0788 3 C1 1.7380 -1.2920 -0.2350 C.ar 1 UNK -0.0502 4 C2 1.0720 -1.6300 0.9430 C.ar 1 UNK -0.0554 5 C3 -0.3180 -1.7510 0.9490 C.ar 1 UNK -0.0197 6 C4 -1.0410 -1.5330 -0.2240 C.ar 1 UNK 0.1201 7 C5 -0.3750 -1.1960 -1.4020 C.ar 1 UNK -0.0197 8 C6 1.0150 -1.0750 -1.4070 C.ar 1 UNK -0.0554 9 C7 3.2240 -1.1630 -0.2410 C.3 1 UNK -0.0397 10 H -4.1238 -1.4728 0.8783 H 1 UNK 0.0660 11 H1 -2.8641 -0.3285 1.2744 H 1 UNK 0.0660 12 H2 -2.7179 -1.9964 1.7742 H 1 UNK 0.0660 13 H3 1.6075 -1.7906 1.8104 H 1 UNK 0.0621 14 H4 -0.8108 -2.0015 1.8204 H 1 UNK 0.0654 15 H5 -0.9101 -1.0362 -2.2698 H 1 UNK 0.0654 16 H6 1.5080 -0.8248 -2.2785 H 1 UNK 0.0621 17 H7 3.5552 -0.9002 -1.2239 H 1 UNK 0.0278 18 H8 3.6641 -2.0950 0.0464 H 1 UNK 0.0278 19 H9 3.5187 -0.4012 0.4502 H 1 UNK 0.0278 @BOND 1 8 7 ar 2 8 3 ar 3 7 6 ar 4 9 3 1 5 3 4 ar 6 6 1 1 7 6 5 ar 8 1 2 1 9 4 5 ar 10 2 10 1 11 2 11 1 12 2 12 1 13 4 13 1 14 5 14 1 15 7 15 1 16 8 16 1 17 9 17 1 18 9 18 1 19 9 19 1 @MOLECULE FDBF00220 23 23 0 0 0 SMALL GASTEIGER @ATOM 1 C -4.4160 0.5050 -0.1360 C.3 1 UNK -0.0357 2 C1 -3.0690 -1.3430 1.0030 C.3 1 UNK 0.1151 3 C2 1.7380 -1.2920 -0.2350 C.ar 1 UNK -0.0615 4 C3 1.0720 -1.6300 0.9430 C.ar 1 UNK -0.0583 5 C4 -0.3180 -1.7510 0.9490 C.ar 1 UNK -0.0199 6 C5 -1.0410 -1.5330 -0.2240 C.ar 1 UNK 0.1206 7 C6 -0.3750 -1.1960 -1.4020 C.ar 1 UNK -0.0199 8 C7 1.0150 -1.0750 -1.4070 C.ar 1 UNK -0.0583 9 O -2.4050 -1.6510 -0.2190 O.3 1 UNK -0.4894 10 C8 -4.4550 -0.7870 0.6840 C.3 1 UNK 0.0864 11 O1 -5.1790 -1.7680 -0.0640 O.3 1 UNK -0.3887 12 H -5.4152 0.8388 -0.3235 H 1 UNK 0.0256 13 H1 -3.9206 0.3220 -1.0666 H 1 UNK 0.0256 14 H2 -3.8850 1.2574 0.4089 H 1 UNK 0.0256 15 H3 -2.5047 -0.6129 1.5447 H 1 UNK 0.0722 16 H4 -3.1604 -2.2266 1.5995 H 1 UNK 0.0722 17 H5 2.7661 -1.2025 -0.2390 H 1 UNK 0.0618 18 H6 1.6075 -1.7906 1.8104 H 1 UNK 0.0619 19 H7 -0.8108 -2.0015 1.8204 H 1 UNK 0.0654 20 H8 -0.9101 -1.0362 -2.2698 H 1 UNK 0.0654 21 H9 1.5080 -0.8248 -2.2785 H 1 UNK 0.0619 22 H10 -4.9245 -0.5606 1.6184 H 1 UNK 0.0624 23 H11 -4.7189 -1.9415 -0.9001 H 1 UNK 0.2099 @BOND 1 8 7 ar 2 8 3 ar 3 7 6 ar 4 3 4 ar 5 6 9 1 6 6 5 ar 7 9 2 1 8 1 10 1 9 11 10 1 10 10 2 1 11 4 5 ar 12 1 12 1 13 1 13 1 14 1 14 1 15 2 15 1 16 2 16 1 17 3 17 1 18 4 18 1 19 5 19 1 20 7 20 1 21 8 21 1 22 10 22 1 23 11 23 1 @MOLECULE FDBF00221 23 23 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.0690 -1.3430 1.0030 C.3 1 UNK 0.1126 2 C1 1.7380 -1.2920 -0.2350 C.ar 1 UNK -0.0502 3 C2 1.0720 -1.6300 0.9430 C.ar 1 UNK -0.0554 4 C3 -0.3180 -1.7510 0.9490 C.ar 1 UNK -0.0197 5 C4 -1.0410 -1.5330 -0.2240 C.ar 1 UNK 0.1206 6 C5 -0.3750 -1.1960 -1.4020 C.ar 1 UNK -0.0197 7 C6 1.0150 -1.0750 -1.4070 C.ar 1 UNK -0.0554 8 O -2.4050 -1.6510 -0.2190 O.3 1 UNK -0.4897 9 C7 -4.4550 -0.7870 0.6840 C.3 1 UNK 0.0783 10 O1 -5.1790 -1.7680 -0.0640 O.3 1 UNK -0.3917 11 C8 3.2240 -1.1630 -0.2410 C.3 1 UNK -0.0397 12 H -2.5047 -0.6129 1.5447 H 1 UNK 0.0720 13 H1 -3.1604 -2.2266 1.5995 H 1 UNK 0.0720 14 H2 1.6075 -1.7906 1.8104 H 1 UNK 0.0621 15 H3 -0.8108 -2.0015 1.8204 H 1 UNK 0.0654 16 H4 -0.9101 -1.0362 -2.2698 H 1 UNK 0.0654 17 H5 1.5080 -0.8248 -2.2785 H 1 UNK 0.0621 18 H6 -4.9751 -0.5713 1.5939 H 1 UNK 0.0591 19 H7 -4.3652 0.1142 0.1142 H 1 UNK 0.0591 20 H8 -5.2561 -2.5813 0.4590 H 1 UNK 0.2095 21 H9 3.5552 -0.9002 -1.2239 H 1 UNK 0.0278 22 H10 3.6641 -2.0950 0.0464 H 1 UNK 0.0278 23 H11 3.5187 -0.4012 0.4502 H 1 UNK 0.0278 @BOND 1 7 6 ar 2 7 2 ar 3 6 5 ar 4 11 2 1 5 2 3 ar 6 5 8 1 7 5 4 ar 8 8 1 1 9 10 9 1 10 9 1 1 11 3 4 ar 12 1 12 1 13 1 13 1 14 3 14 1 15 4 15 1 16 6 16 1 17 7 17 1 18 9 18 1 19 9 19 1 20 10 20 1 21 11 21 1 22 11 22 1 23 11 23 1 @MOLECULE FDBF00222 22 22 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.0690 -1.3430 1.0030 C.3 1 UNK 0.0788 2 C1 1.7380 -1.2920 -0.2350 C.ar 1 UNK -0.0474 3 C2 1.0720 -1.6300 0.9430 C.ar 1 UNK -0.0551 4 C3 -0.3180 -1.7510 0.9490 C.ar 1 UNK -0.0197 5 C4 -1.0410 -1.5330 -0.2240 C.ar 1 UNK 0.1201 6 C5 -0.3750 -1.1960 -1.4020 C.ar 1 UNK -0.0197 7 C6 1.0150 -1.0750 -1.4070 C.ar 1 UNK -0.0551 8 O -2.4050 -1.6510 -0.2190 O.3 1 UNK -0.4951 9 C7 3.2240 -1.1630 -0.2410 C.3 1 UNK -0.0305 10 C8 3.6850 0.2640 0.0850 C.3 1 UNK -0.0613 11 H -4.1238 -1.4728 0.8783 H 1 UNK 0.0660 12 H1 -2.8641 -0.3285 1.2744 H 1 UNK 0.0660 13 H2 -2.7179 -1.9964 1.7742 H 1 UNK 0.0660 14 H3 1.6075 -1.7906 1.8104 H 1 UNK 0.0621 15 H4 -0.8108 -2.0015 1.8204 H 1 UNK 0.0654 16 H5 -0.9101 -1.0362 -2.2698 H 1 UNK 0.0654 17 H6 1.5080 -0.8248 -2.2785 H 1 UNK 0.0621 18 H7 3.5888 -1.4295 -1.2109 H 1 UNK 0.0311 19 H8 3.6125 -1.8136 0.5144 H 1 UNK 0.0311 20 H9 3.3098 0.9381 -0.6564 H 1 UNK 0.0233 21 H10 4.7544 0.3006 0.0918 H 1 UNK 0.0233 22 H11 3.3123 0.5482 1.0469 H 1 UNK 0.0233 @BOND 1 7 6 ar 2 7 2 ar 3 6 5 ar 4 9 2 1 5 9 10 1 6 2 3 ar 7 5 8 1 8 5 4 ar 9 8 1 1 10 3 4 ar 11 1 11 1 12 1 12 1 13 1 13 1 14 3 14 1 15 4 15 1 16 6 16 1 17 7 17 1 18 9 18 1 19 9 19 1 20 10 20 1 21 10 21 1 22 10 22 1 @MOLECULE FDBF00223 24 23 0 0 0 SMALL GASTEIGER @ATOM 1 C -4.4160 0.5050 -0.1360 C.3 1 UNK -0.0071 2 C1 -3.5930 2.7540 -0.2920 C.3 1 UNK -0.0283 3 C2 -3.3090 3.9640 0.5920 C.3 1 UNK -0.0219 4 C3 -2.5200 2.5960 -1.3650 C.3 1 UNK -0.0219 5 C4 -3.0690 -1.3430 1.0030 C.3 1 UNK -0.0339 6 N -3.6620 1.5560 0.5340 N.4 1 UNK 0.2306 7 C5 -4.4550 -0.7870 0.6840 C.3 1 UNK 0.0920 8 O -5.1790 -1.7680 -0.0640 O.3 1 UNK -0.3868 9 H -3.9578 0.3003 -1.0810 H 1 UNK 0.0839 10 H1 -5.4220 0.8480 -0.2589 H 1 UNK 0.0839 11 H2 -4.5308 2.9016 -0.7856 H 1 UNK 0.0845 12 H3 -2.3727 3.8286 1.0919 H 1 UNK 0.0284 13 H4 -4.0889 4.0668 1.3173 H 1 UNK 0.0284 14 H5 -3.2661 4.8455 -0.0130 H 1 UNK 0.0284 15 H6 -1.5686 2.4465 -0.8987 H 1 UNK 0.0284 16 H7 -2.4865 3.4788 -1.9686 H 1 UNK 0.0284 17 H8 -2.7523 1.7519 -1.9802 H 1 UNK 0.0284 18 H9 -2.5146 -0.6193 1.5632 H 1 UNK 0.0256 19 H10 -2.5530 -1.5596 0.0910 H 1 UNK 0.0256 20 H11 -3.1682 -2.2397 1.5783 H 1 UNK 0.0256 21 H12 -4.1198 1.7847 1.4164 H 1 UNK 0.2017 22 H13 -2.7134 1.2204 0.7011 H 1 UNK 0.2017 23 H14 -4.9245 -0.5606 1.6184 H 1 UNK 0.0644 24 H15 -4.7189 -1.9415 -0.9001 H 1 UNK 0.2100 @BOND 1 4 2 1 2 2 6 1 3 2 3 1 4 1 6 1 5 1 7 1 6 8 7 1 7 7 5 1 8 1 9 1 9 1 10 1 10 2 11 1 11 3 12 1 12 3 13 1 13 3 14 1 14 4 15 1 15 4 16 1 16 4 17 1 17 5 18 1 18 5 19 1 19 5 20 1 20 6 21 1 21 6 22 1 22 7 23 1 23 8 24 1 @MOLECULE FDBF00224 26 26 0 0 0 SMALL GASTEIGER @ATOM 1 C -4.4160 0.5050 -0.1360 C.3 1 UNK -0.0357 2 C1 -3.0690 -1.3430 1.0030 C.3 1 UNK 0.1151 3 C2 1.7380 -1.2920 -0.2350 C.ar 1 UNK -0.0502 4 C3 1.0720 -1.6300 0.9430 C.ar 1 UNK -0.0554 5 C4 -0.3180 -1.7510 0.9490 C.ar 1 UNK -0.0197 6 C5 -1.0410 -1.5330 -0.2240 C.ar 1 UNK 0.1206 7 C6 -0.3750 -1.1960 -1.4020 C.ar 1 UNK -0.0197 8 C7 1.0150 -1.0750 -1.4070 C.ar 1 UNK -0.0554 9 O -2.4050 -1.6510 -0.2190 O.3 1 UNK -0.4894 10 C8 -4.4550 -0.7870 0.6840 C.3 1 UNK 0.0864 11 O1 -5.1790 -1.7680 -0.0640 O.3 1 UNK -0.3887 12 C9 3.2240 -1.1630 -0.2410 C.3 1 UNK -0.0397 13 H -5.4152 0.8388 -0.3235 H 1 UNK 0.0256 14 H1 -3.9206 0.3220 -1.0666 H 1 UNK 0.0256 15 H2 -3.8850 1.2574 0.4089 H 1 UNK 0.0256 16 H3 -2.5047 -0.6129 1.5447 H 1 UNK 0.0722 17 H4 -3.1604 -2.2266 1.5995 H 1 UNK 0.0722 18 H5 1.6075 -1.7906 1.8104 H 1 UNK 0.0621 19 H6 -0.8108 -2.0015 1.8204 H 1 UNK 0.0654 20 H7 -0.9101 -1.0362 -2.2698 H 1 UNK 0.0654 21 H8 1.5080 -0.8248 -2.2785 H 1 UNK 0.0621 22 H9 -4.9245 -0.5606 1.6184 H 1 UNK 0.0624 23 H10 -4.7189 -1.9415 -0.9001 H 1 UNK 0.2099 24 H11 3.5552 -0.9002 -1.2239 H 1 UNK 0.0278 25 H12 3.6641 -2.0950 0.0464 H 1 UNK 0.0278 26 H13 3.5187 -0.4012 0.4502 H 1 UNK 0.0278 @BOND 1 8 7 ar 2 8 3 ar 3 7 6 ar 4 12 3 1 5 3 4 ar 6 6 9 1 7 6 5 ar 8 9 2 1 9 1 10 1 10 11 10 1 11 10 2 1 12 4 5 ar 13 1 13 1 14 1 14 1 15 1 15 1 16 2 16 1 17 2 17 1 18 4 18 1 19 5 19 1 20 7 20 1 21 8 21 1 22 10 22 1 23 11 23 1 24 12 24 1 25 12 25 1 26 12 26 1 @MOLECULE FDBF00225 17 17 0 0 0 SMALL GASTEIGER @ATOM 1 C 6.3760 -17.3530 -0.3510 C.2 1 UNK 0.2637 2 N 7.5720 -17.9400 -0.1440 N.am 1 UNK -0.3131 3 O 6.2670 -16.1860 -0.6920 O.2 1 UNK -0.2685 4 C1 5.1240 -18.1740 -0.1560 C.ar 1 UNK 0.1433 5 N1 5.2210 -19.4690 0.2090 N.ar 1 UNK -0.2473 6 C2 4.1170 -20.2310 0.3580 C.ar 1 UNK 0.0465 7 C3 2.8570 -19.6680 0.1420 C.ar 1 UNK 0.0457 8 N2 2.7580 -18.3670 -0.1970 N.ar 1 UNK -0.2595 9 C4 3.8620 -17.6080 -0.3520 C.ar 1 UNK 0.0580 10 C5 8.7830 -17.1610 -0.3250 C.3 1 UNK 0.0004 11 H 7.6232 -18.8852 0.1265 H 1 UNK 0.1487 12 H1 4.2032 -21.2229 0.6297 H 1 UNK 0.0845 13 H2 2.0069 -20.2446 0.2414 H 1 UNK 0.0845 14 H3 3.7749 -16.6137 -0.6142 H 1 UNK 0.0853 15 H4 8.5256 -16.1643 -0.6171 H 1 UNK 0.0426 16 H5 9.3862 -17.6110 -1.0856 H 1 UNK 0.0426 17 H6 9.3300 -17.1333 0.5942 H 1 UNK 0.0426 @BOND 1 3 1 2 2 9 8 ar 3 9 4 ar 4 1 4 1 5 1 2 am 6 10 2 1 7 8 7 ar 8 4 5 ar 9 7 6 ar 10 5 6 ar 11 2 11 1 12 6 12 1 13 7 13 1 14 9 14 1 15 10 15 1 16 10 16 1 17 10 17 1 @MOLECULE FDBF00226 20 20 0 0 0 SMALL GASTEIGER @ATOM 1 C 6.3760 -17.3530 -0.3510 C.2 1 UNK 0.2639 2 N 7.5720 -17.9400 -0.1440 N.am 1 UNK -0.3103 3 O 6.2670 -16.1860 -0.6920 O.2 1 UNK -0.2685 4 C1 5.1240 -18.1740 -0.1560 C.ar 1 UNK 0.1433 5 N1 5.2210 -19.4690 0.2090 N.ar 1 UNK -0.2473 6 C2 4.1170 -20.2310 0.3580 C.ar 1 UNK 0.0465 7 C3 2.8570 -19.6680 0.1420 C.ar 1 UNK 0.0457 8 N2 2.7580 -18.3670 -0.1970 N.ar 1 UNK -0.2595 9 C4 3.8620 -17.6080 -0.3520 C.ar 1 UNK 0.0580 10 C5 8.7830 -17.1610 -0.3250 C.3 1 UNK 0.0091 11 C6 8.9790 -16.2010 0.8670 C.3 1 UNK -0.0495 12 H 7.6232 -18.8852 0.1265 H 1 UNK 0.1490 13 H1 4.2032 -21.2229 0.6297 H 1 UNK 0.0845 14 H2 2.0069 -20.2446 0.2414 H 1 UNK 0.0845 15 H3 3.7749 -16.6137 -0.6142 H 1 UNK 0.0853 16 H4 8.7065 -16.5926 -1.2283 H 1 UNK 0.0459 17 H5 9.6208 -17.8242 -0.3820 H 1 UNK 0.0459 18 H6 8.1440 -15.5348 0.9295 H 1 UNK 0.0245 19 H7 9.8765 -15.6357 0.7259 H 1 UNK 0.0245 20 H8 9.0524 -16.7667 1.7722 H 1 UNK 0.0245 @BOND 1 3 1 2 2 9 8 ar 3 9 4 ar 4 1 4 1 5 1 2 am 6 10 2 1 7 10 11 1 8 8 7 ar 9 4 5 ar 10 7 6 ar 11 5 6 ar 12 2 12 1 13 6 13 1 14 7 14 1 15 9 15 1 16 10 16 1 17 10 17 1 18 11 18 1 19 11 19 1 20 11 20 1 @MOLECULE FDBF00227 22 22 0 0 0 SMALL GASTEIGER @ATOM 1 C 9.9760 -18.0610 -0.4870 C.2 1 UNK 0.2108 2 O 9.8970 -19.2520 -0.2310 O.2 1 UNK -0.2760 3 N 11.1000 -17.4620 -0.9230 N.am 1 UNK -0.3293 4 C1 8.7830 -17.1610 -0.3250 C.3 1 UNK 0.0277 5 C2 10.2230 -15.3420 0.6570 C.ar 1 UNK -0.0469 6 C3 11.3610 -15.5660 1.4360 C.ar 1 UNK -0.0586 7 C4 12.5310 -14.8440 1.1880 C.ar 1 UNK -0.0615 8 C5 12.5490 -13.8690 0.1890 C.ar 1 UNK -0.0617 9 C6 11.3930 -13.6020 -0.5480 C.ar 1 UNK -0.0615 10 C7 10.2300 -14.3410 -0.3180 C.ar 1 UNK -0.0586 11 C8 8.9790 -16.2010 0.8670 C.3 1 UNK -0.0194 12 H 11.1011 -16.4960 -1.1128 H 1 UNK 0.1449 13 H1 11.9209 -17.9900 -1.0520 H 1 UNK 0.1449 14 H2 7.9127 -17.7595 -0.1540 H 1 UNK 0.0361 15 H3 8.6669 -16.5813 -1.2169 H 1 UNK 0.0361 16 H4 11.3373 -16.2650 2.1948 H 1 UNK 0.0620 17 H5 13.3809 -15.0312 1.7426 H 1 UNK 0.0618 18 H6 13.4168 -13.3453 -0.0050 H 1 UNK 0.0618 19 H7 11.3980 -12.8580 -1.2632 H 1 UNK 0.0618 20 H8 9.3777 -14.1480 -0.8670 H 1 UNK 0.0620 21 H9 9.0918 -16.7718 1.7650 H 1 UNK 0.0318 22 H10 8.1240 -15.5622 0.9434 H 1 UNK 0.0318 @BOND 1 3 1 am 2 9 10 ar 3 9 8 ar 4 1 4 1 5 1 2 2 6 4 11 1 7 10 5 ar 8 8 7 ar 9 5 11 1 10 5 6 ar 11 7 6 ar 12 3 12 1 13 3 13 1 14 4 14 1 15 4 15 1 16 6 16 1 17 7 17 1 18 8 18 1 19 9 19 1 20 10 20 1 21 11 21 1 22 11 22 1 @MOLECULE FDBF00228 15 14 0 0 0 SMALL GASTEIGER @ATOM 1 C 9.9760 -18.0610 -0.4870 C.2 1 UNK 0.2099 2 O 9.8970 -19.2520 -0.2310 O.2 1 UNK -0.2761 3 N 11.1000 -17.4620 -0.9230 N.am 1 UNK -0.3158 4 C1 8.7830 -17.1610 -0.3250 C.3 1 UNK 0.0121 5 C2 13.5130 -17.2850 -0.9070 C.3 1 UNK -0.0495 6 C3 12.3150 -18.2410 -1.0570 C.3 1 UNK 0.0087 7 H 11.0968 -16.5037 -1.1487 H 1 UNK 0.1487 8 H1 9.0508 -16.1614 -0.5970 H 1 UNK 0.0322 9 H2 8.4589 -17.1785 0.6946 H 1 UNK 0.0322 10 H3 7.9902 -17.5025 -0.9572 H 1 UNK 0.0322 11 H4 14.4243 -17.8375 -1.0023 H 1 UNK 0.0245 12 H5 13.4781 -16.8177 0.0549 H 1 UNK 0.0245 13 H6 13.4689 -16.5355 -1.6694 H 1 UNK 0.0245 14 H7 12.3421 -18.7087 -2.0190 H 1 UNK 0.0459 15 H8 12.3520 -19.0034 -0.3072 H 1 UNK 0.0459 @BOND 1 6 3 1 2 6 5 1 3 3 1 am 4 1 4 1 5 1 2 2 6 3 7 1 7 4 8 1 8 4 9 1 9 4 10 1 10 5 11 1 11 5 12 1 12 5 13 1 13 6 14 1 14 6 15 1 @MOLECULE FDBF00229 21 20 0 0 0 SMALL GASTEIGER @ATOM 1 C 14.6300 -17.9680 -0.0970 C.3 1 UNK -0.0453 2 C1 15.8890 -17.0810 -0.1190 C.3 1 UNK -0.0626 3 C2 14.1750 -18.1680 1.3600 C.3 1 UNK -0.0626 4 C3 9.9760 -18.0610 -0.4870 C.2 1 UNK 0.1999 5 O 9.8970 -19.2520 -0.2310 O.2 1 UNK -0.2795 6 N 11.1000 -17.4620 -0.9230 N.am 1 UNK -0.3179 7 C4 13.5130 -17.2850 -0.9070 C.3 1 UNK -0.0351 8 C5 12.3150 -18.2410 -1.0570 C.3 1 UNK 0.0116 9 H 14.8482 -18.9209 -0.5320 H 1 UNK 0.0296 10 H1 15.6632 -16.1304 0.3173 H 1 UNK 0.0232 11 H2 16.2099 -16.9422 -1.1303 H 1 UNK 0.0232 12 H3 16.6685 -17.5542 0.4407 H 1 UNK 0.0232 13 H4 13.9557 -17.2171 1.7989 H 1 UNK 0.0232 14 H5 14.9553 -18.6455 1.9150 H 1 UNK 0.0232 15 H6 13.2977 -18.7804 1.3788 H 1 UNK 0.0232 16 H7 9.1324 -17.4798 -0.3620 H 1 UNK 0.1251 17 H8 11.0968 -16.5037 -1.1487 H 1 UNK 0.1484 18 H9 13.1976 -16.3980 -0.3985 H 1 UNK 0.0283 19 H10 13.8858 -17.0322 -1.8776 H 1 UNK 0.0283 20 H11 12.3421 -18.7087 -2.0190 H 1 UNK 0.0462 21 H12 12.3520 -19.0034 -0.3072 H 1 UNK 0.0462 @BOND 1 8 6 1 2 8 7 1 3 6 4 am 4 7 1 1 5 4 5 2 6 2 1 1 7 1 3 1 8 1 9 1 9 2 10 1 10 2 11 1 11 2 12 1 12 3 13 1 13 3 14 1 14 3 15 1 15 4 16 1 16 6 17 1 17 7 18 1 18 7 19 1 19 8 20 1 20 8 21 1 @MOLECULE FDBF00230 24 23 0 0 0 SMALL GASTEIGER @ATOM 1 C 14.6300 -17.9680 -0.0970 C.3 1 UNK -0.0453 2 C1 15.8890 -17.0810 -0.1190 C.3 1 UNK -0.0626 3 C2 14.1750 -18.1680 1.3600 C.3 1 UNK -0.0626 4 C3 9.9760 -18.0610 -0.4870 C.2 1 UNK 0.2099 5 O 9.8970 -19.2520 -0.2310 O.2 1 UNK -0.2761 6 N 11.1000 -17.4620 -0.9230 N.am 1 UNK -0.3155 7 C4 8.7830 -17.1610 -0.3250 C.3 1 UNK 0.0121 8 C5 13.5130 -17.2850 -0.9070 C.3 1 UNK -0.0350 9 C6 12.3150 -18.2410 -1.0570 C.3 1 UNK 0.0118 10 H 14.8482 -18.9209 -0.5320 H 1 UNK 0.0296 11 H1 15.6632 -16.1304 0.3173 H 1 UNK 0.0232 12 H2 16.2099 -16.9422 -1.1303 H 1 UNK 0.0232 13 H3 16.6685 -17.5542 0.4407 H 1 UNK 0.0232 14 H4 13.9557 -17.2171 1.7989 H 1 UNK 0.0232 15 H5 14.9553 -18.6455 1.9150 H 1 UNK 0.0232 16 H6 13.2977 -18.7804 1.3788 H 1 UNK 0.0232 17 H7 11.0968 -16.5037 -1.1487 H 1 UNK 0.1487 18 H8 9.0508 -16.1614 -0.5970 H 1 UNK 0.0322 19 H9 8.4589 -17.1785 0.6946 H 1 UNK 0.0322 20 H10 7.9902 -17.5025 -0.9572 H 1 UNK 0.0322 21 H11 13.1976 -16.3980 -0.3985 H 1 UNK 0.0283 22 H12 13.8858 -17.0322 -1.8776 H 1 UNK 0.0283 23 H13 12.3421 -18.7087 -2.0190 H 1 UNK 0.0462 24 H14 12.3520 -19.0034 -0.3072 H 1 UNK 0.0462 @BOND 1 9 6 1 2 9 8 1 3 6 4 am 4 8 1 1 5 4 7 1 6 4 5 2 7 2 1 1 8 1 3 1 9 1 10 1 10 2 11 1 11 2 12 1 12 2 13 1 13 3 14 1 14 3 15 1 15 3 16 1 16 6 17 1 17 7 18 1 18 7 19 1 19 7 20 1 20 8 21 1 21 8 22 1 22 9 23 1 23 9 24 1 @MOLECULE FDBF00231 19 18 0 0 0 SMALL GASTEIGER @ATOM 1 C 6.3760 -17.3530 -0.3510 C.2 1 UNK 0.2005 2 N 7.5720 -17.9400 -0.1440 N.am 1 UNK -0.3068 3 O 6.2670 -16.1860 -0.6920 O.2 1 UNK -0.2795 4 C1 9.9760 -18.0610 -0.4870 C.2 1 UNK 0.2328 5 O1 9.8970 -19.2520 -0.2310 O.2 1 UNK -0.2738 6 N1 11.1000 -17.4620 -0.9230 N.am 1 UNK -0.3169 7 C2 8.7830 -17.1610 -0.3250 C.3 1 UNK 0.0963 8 C3 8.9790 -16.2010 0.8670 C.3 1 UNK -0.0381 9 C4 12.3150 -18.2410 -1.0570 C.3 1 UNK 0.0001 10 H 5.5192 -17.9122 -0.2159 H 1 UNK 0.1251 11 H1 7.6232 -18.8852 0.1265 H 1 UNK 0.1492 12 H2 11.0968 -16.5037 -1.1487 H 1 UNK 0.1484 13 H3 8.6854 -16.5801 -1.2183 H 1 UNK 0.0592 14 H4 9.0783 -16.7680 1.7690 H 1 UNK 0.0252 15 H5 8.1320 -15.5518 0.9452 H 1 UNK 0.0252 16 H6 9.8626 -15.6175 0.7134 H 1 UNK 0.0252 17 H7 12.1235 -19.2531 -0.7675 H 1 UNK 0.0426 18 H8 13.0750 -17.8276 -0.4273 H 1 UNK 0.0426 19 H9 12.6434 -18.2173 -2.0751 H 1 UNK 0.0426 @BOND 1 9 6 1 2 6 4 am 3 3 1 2 4 4 7 1 5 4 5 2 6 1 2 am 7 7 2 1 8 7 8 1 9 1 10 1 10 2 11 1 11 6 12 1 12 7 13 1 13 8 14 1 14 8 15 1 15 8 16 1 16 9 17 1 17 9 18 1 18 9 19 1 @MOLECULE FDBF00232 19 18 0 0 0 SMALL GASTEIGER @ATOM 1 C 6.3760 -17.3530 -0.3510 C.2 1 UNK 0.2003 2 N 7.5720 -17.9400 -0.1440 N.am 1 UNK -0.3093 3 O 6.2670 -16.1860 -0.6920 O.2 1 UNK -0.2795 4 C1 9.9760 -18.0610 -0.4870 C.2 1 UNK 0.2302 5 O1 9.8970 -19.2520 -0.2310 O.2 1 UNK -0.2741 6 N1 11.1000 -17.4620 -0.9230 N.am 1 UNK -0.3143 7 C2 8.7830 -17.1610 -0.3250 C.3 1 UNK 0.0878 8 C3 13.5130 -17.2850 -0.9070 C.3 1 UNK -0.0495 9 C4 12.3150 -18.2410 -1.0570 C.3 1 UNK 0.0088 10 H 5.5192 -17.9122 -0.2159 H 1 UNK 0.1251 11 H1 7.6232 -18.8852 0.1265 H 1 UNK 0.1489 12 H2 11.0968 -16.5037 -1.1487 H 1 UNK 0.1487 13 H3 8.6814 -16.5522 -1.1990 H 1 UNK 0.0558 14 H4 8.9298 -16.5484 0.5399 H 1 UNK 0.0558 15 H5 14.4243 -17.8375 -1.0023 H 1 UNK 0.0245 16 H6 13.4781 -16.8177 0.0549 H 1 UNK 0.0245 17 H7 13.4689 -16.5355 -1.6694 H 1 UNK 0.0245 18 H8 12.3421 -18.7087 -2.0190 H 1 UNK 0.0459 19 H9 12.3520 -19.0034 -0.3072 H 1 UNK 0.0459 @BOND 1 9 6 1 2 9 8 1 3 6 4 am 4 3 1 2 5 4 7 1 6 4 5 2 7 1 2 am 8 7 2 1 9 1 10 1 10 2 11 1 11 6 12 1 12 7 13 1 13 7 14 1 14 8 15 1 15 8 16 1 16 8 17 1 17 9 18 1 18 9 19 1 @MOLECULE FDBF00233 25 25 0 0 0 SMALL GASTEIGER @ATOM 1 C 9.9760 -18.0610 -0.4870 C.2 1 UNK 0.2131 2 O 9.8970 -19.2520 -0.2310 O.2 1 UNK -0.2758 3 N 11.1000 -17.4620 -0.9230 N.am 1 UNK -0.3184 4 C1 8.7830 -17.1610 -0.3250 C.3 1 UNK 0.0279 5 C2 10.2230 -15.3420 0.6570 C.ar 1 UNK -0.0469 6 C3 11.3610 -15.5660 1.4360 C.ar 1 UNK -0.0586 7 C4 12.5310 -14.8440 1.1880 C.ar 1 UNK -0.0615 8 C5 12.5490 -13.8690 0.1890 C.ar 1 UNK -0.0617 9 C6 11.3930 -13.6020 -0.5480 C.ar 1 UNK -0.0615 10 C7 10.2300 -14.3410 -0.3180 C.ar 1 UNK -0.0586 11 C8 8.9790 -16.2010 0.8670 C.3 1 UNK -0.0194 12 C9 12.3150 -18.2410 -1.0570 C.3 1 UNK 0.0001 13 H 11.0968 -16.5037 -1.1487 H 1 UNK 0.1484 14 H1 7.9127 -17.7595 -0.1540 H 1 UNK 0.0361 15 H2 8.6669 -16.5813 -1.2169 H 1 UNK 0.0361 16 H3 11.3373 -16.2650 2.1948 H 1 UNK 0.0620 17 H4 13.3809 -15.0312 1.7426 H 1 UNK 0.0618 18 H5 13.4168 -13.3453 -0.0050 H 1 UNK 0.0618 19 H6 11.3980 -12.8580 -1.2632 H 1 UNK 0.0618 20 H7 9.3777 -14.1480 -0.8670 H 1 UNK 0.0620 21 H8 9.0918 -16.7718 1.7650 H 1 UNK 0.0318 22 H9 8.1240 -15.5622 0.9434 H 1 UNK 0.0318 23 H10 12.1235 -19.2531 -0.7675 H 1 UNK 0.0426 24 H11 13.0750 -17.8276 -0.4273 H 1 UNK 0.0426 25 H12 12.6434 -18.2173 -2.0751 H 1 UNK 0.0426 @BOND 1 12 3 1 2 3 1 am 3 9 10 ar 4 9 8 ar 5 1 4 1 6 1 2 2 7 4 11 1 8 10 5 ar 9 8 7 ar 10 5 11 1 11 5 6 ar 12 7 6 ar 13 3 13 1 14 4 14 1 15 4 15 1 16 6 16 1 17 7 17 1 18 8 18 1 19 9 19 1 20 10 20 1 21 11 21 1 22 11 22 1 23 12 23 1 24 12 24 1 25 12 25 1 @MOLECULE FDBF00234 18 17 0 0 0 SMALL GASTEIGER @ATOM 1 C 9.9760 -18.0610 -0.4870 C.2 1 UNK 0.2128 2 O 9.8970 -19.2520 -0.2310 O.2 1 UNK -0.2758 3 N 11.1000 -17.4620 -0.9230 N.am 1 UNK -0.3156 4 C1 8.7830 -17.1610 -0.3250 C.3 1 UNK 0.0211 5 C2 8.9790 -16.2010 0.8670 C.3 1 UNK -0.0570 6 C3 13.5130 -17.2850 -0.9070 C.3 1 UNK -0.0495 7 C4 12.3150 -18.2410 -1.0570 C.3 1 UNK 0.0088 8 H 11.0968 -16.5037 -1.1487 H 1 UNK 0.1487 9 H1 7.9127 -17.7595 -0.1540 H 1 UNK 0.0356 10 H2 8.6669 -16.5813 -1.2169 H 1 UNK 0.0356 11 H3 9.0964 -16.7685 1.7665 H 1 UNK 0.0234 12 H4 8.1239 -15.5640 0.9563 H 1 UNK 0.0234 13 H5 9.8526 -15.6048 0.7049 H 1 UNK 0.0234 14 H6 14.4243 -17.8375 -1.0023 H 1 UNK 0.0245 15 H7 13.4781 -16.8177 0.0549 H 1 UNK 0.0245 16 H8 13.4689 -16.5355 -1.6694 H 1 UNK 0.0245 17 H9 12.3421 -18.7087 -2.0190 H 1 UNK 0.0459 18 H10 12.3520 -19.0034 -0.3072 H 1 UNK 0.0459 @BOND 1 7 3 1 2 7 6 1 3 3 1 am 4 1 4 1 5 1 2 2 6 4 5 1 7 3 8 1 8 4 9 1 9 4 10 1 10 5 11 1 11 5 12 1 12 5 13 1 13 6 14 1 14 6 15 1 15 6 16 1 16 7 17 1 17 7 18 1 @MOLECULE FDBF00235 22 21 0 0 0 SMALL GASTEIGER @ATOM 1 C 6.3760 -17.3530 -0.3510 C.2 1 UNK 0.2005 2 N 7.5720 -17.9400 -0.1440 N.am 1 UNK -0.3068 3 O 6.2670 -16.1860 -0.6920 O.2 1 UNK -0.2795 4 C1 9.9760 -18.0610 -0.4870 C.2 1 UNK 0.2331 5 O1 9.8970 -19.2520 -0.2310 O.2 1 UNK -0.2738 6 N1 11.1000 -17.4620 -0.9230 N.am 1 UNK -0.3141 7 C2 8.7830 -17.1610 -0.3250 C.3 1 UNK 0.0963 8 C3 8.9790 -16.2010 0.8670 C.3 1 UNK -0.0381 9 C4 13.5130 -17.2850 -0.9070 C.3 1 UNK -0.0495 10 C5 12.3150 -18.2410 -1.0570 C.3 1 UNK 0.0088 11 H 5.5192 -17.9122 -0.2159 H 1 UNK 0.1251 12 H1 7.6232 -18.8852 0.1265 H 1 UNK 0.1492 13 H2 11.0968 -16.5037 -1.1487 H 1 UNK 0.1487 14 H3 8.6854 -16.5801 -1.2183 H 1 UNK 0.0592 15 H4 9.0783 -16.7680 1.7690 H 1 UNK 0.0252 16 H5 8.1320 -15.5518 0.9452 H 1 UNK 0.0252 17 H6 9.8626 -15.6175 0.7134 H 1 UNK 0.0252 18 H7 14.4243 -17.8375 -1.0023 H 1 UNK 0.0245 19 H8 13.4781 -16.8177 0.0549 H 1 UNK 0.0245 20 H9 13.4689 -16.5355 -1.6694 H 1 UNK 0.0245 21 H10 12.3421 -18.7087 -2.0190 H 1 UNK 0.0459 22 H11 12.3520 -19.0034 -0.3072 H 1 UNK 0.0459 @BOND 1 10 6 1 2 10 9 1 3 6 4 am 4 3 1 2 5 4 7 1 6 4 5 2 7 1 2 am 8 7 2 1 9 7 8 1 10 1 11 1 11 2 12 1 12 6 13 1 13 7 14 1 14 8 15 1 15 8 16 1 16 8 17 1 17 9 18 1 18 9 19 1 19 9 20 1 20 10 21 1 21 10 22 1 @MOLECULE FDBF00236 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C 5.1240 -18.1740 -0.1560 C.ar 1 UNK 0.0456 2 N 5.2210 -19.4690 0.2090 N.ar 1 UNK -0.2603 3 C1 4.1170 -20.2310 0.3580 C.ar 1 UNK 0.0456 4 C2 2.8570 -19.6680 0.1420 C.ar 1 UNK 0.0456 5 N1 2.7580 -18.3670 -0.1970 N.ar 1 UNK -0.2603 6 C3 3.8620 -17.6080 -0.3520 C.ar 1 UNK 0.0456 7 H 5.9752 -17.6060 -0.2894 H 1 UNK 0.0845 8 H1 4.2032 -21.2229 0.6297 H 1 UNK 0.0845 9 H2 2.0069 -20.2446 0.2414 H 1 UNK 0.0845 10 H3 3.7749 -16.6137 -0.6142 H 1 UNK 0.0845 @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 1 7 1 8 3 8 1 9 4 9 1 10 6 10 1 @MOLECULE FDBF00237 16 15 0 0 0 SMALL GASTEIGER @ATOM 1 Cl 3.4320 -0.7800 0.3290 Cl 1 UNK -0.0922 2 C 1.9160 -0.3590 -0.3500 C.2 1 UNK 0.0030 3 C1 0.7970 -0.2620 0.3770 C.2 1 UNK -0.0448 4 C2 -0.5760 0.0970 -0.1510 C.3 1 UNK 0.0742 5 O -0.5330 0.2910 -1.5660 O.3 1 UNK -0.3877 6 C3 -1.1130 1.3860 0.5100 C.3 1 UNK -0.0261 7 C4 -0.2070 2.6020 0.3340 C.3 1 UNK -0.0626 8 H 1.8639 -0.1722 -1.3636 H 1 UNK 0.0743 9 H1 0.8768 -0.4487 1.3888 H 1 UNK 0.0606 10 H2 -1.2297 -0.7162 0.0861 H 1 UNK 0.0638 11 H3 0.0611 1.0292 -1.7732 H 1 UNK 0.2102 12 H4 -1.2294 1.2027 1.5577 H 1 UNK 0.0291 13 H5 -2.0382 1.6184 0.0253 H 1 UNK 0.0291 14 H6 0.7355 2.4157 0.8050 H 1 UNK 0.0231 15 H7 -0.6671 3.4575 0.7827 H 1 UNK 0.0231 16 H8 -0.0544 2.7851 -0.7091 H 1 UNK 0.0231 @BOND 1 5 4 1 2 2 1 1 3 2 3 2 4 4 3 1 5 4 6 1 6 7 6 1 7 2 8 1 8 3 9 1 9 4 10 1 10 5 11 1 11 6 12 1 12 6 13 1 13 7 14 1 14 7 15 1 15 7 16 1 @MOLECULE FDBF00238 14 13 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.4860 -1.0310 0.1400 C.1 1 UNK -0.0743 2 C1 -2.2290 -1.9440 0.3760 C.1 1 UNK -0.1166 3 C2 -0.5760 0.0970 -0.1510 C.3 1 UNK 0.1150 4 O -0.5330 0.2910 -1.5660 O.3 1 UNK -0.3793 5 C3 -1.1130 1.3860 0.5100 C.3 1 UNK -0.0184 6 C4 -0.2070 2.6020 0.3340 C.3 1 UNK -0.0620 7 H -2.8442 -2.6999 0.5714 H 1 UNK 0.1229 8 H1 0.3997 -0.1195 0.2313 H 1 UNK 0.0731 9 H2 -1.4252 0.4858 -1.8929 H 1 UNK 0.2111 10 H3 -1.2294 1.2027 1.5577 H 1 UNK 0.0297 11 H4 -2.0382 1.6184 0.0253 H 1 UNK 0.0297 12 H5 0.7355 2.4157 0.8050 H 1 UNK 0.0231 13 H6 -0.6671 3.4575 0.7827 H 1 UNK 0.0231 14 H7 -0.0544 2.7851 -0.7091 H 1 UNK 0.0231 @BOND 1 4 3 1 2 3 1 1 3 3 5 1 4 1 2 3 5 6 5 1 6 2 7 1 7 3 8 1 8 4 9 1 9 5 10 1 10 5 11 1 11 6 12 1 12 6 13 1 13 6 14 1 @MOLECULE FDBF00239 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 Cl 3.4320 -0.7800 0.3290 Cl 1 UNK -0.0925 2 C 1.9160 -0.3590 -0.3500 C.2 1 UNK -0.0025 3 C1 0.7970 -0.2620 0.3770 C.2 1 UNK -0.0876 4 H 1.8639 -0.1722 -1.3636 H 1 UNK 0.0740 5 H1 0.8240 -0.4441 1.3924 H 1 UNK 0.0543 6 H2 -0.0931 -0.0051 -0.0777 H 1 UNK 0.0543 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 6 1 @MOLECULE FDBF00240 13 12 0 0 0 SMALL GASTEIGER @ATOM 1 C 6.4010 -5.2320 0.9430 C.3 1 UNK -0.0575 2 C1 7.4820 -5.9960 0.1510 C.3 1 UNK -0.0071 3 C2 7.2160 -5.8380 -1.3610 C.3 1 UNK -0.0575 4 C3 8.8190 -5.4010 0.5080 C.2 1 UNK 0.0443 5 O 9.5410 -6.0090 1.3440 O.co2 1 UNK -0.5496 6 O1 9.1700 -4.3320 -0.0620 O.co2 1 UNK -0.5496 7 H 5.4371 -5.6336 0.7094 H 1 UNK 0.0236 8 H1 6.4297 -4.1959 0.6773 H 1 UNK 0.0236 9 H2 6.5864 -5.3366 1.9916 H 1 UNK 0.0236 10 H3 7.4668 -7.0384 0.3918 H 1 UNK 0.0355 11 H4 7.2279 -4.7995 -1.6186 H 1 UNK 0.0236 12 H5 6.2596 -6.2539 -1.6003 H 1 UNK 0.0236 13 H6 7.9761 -6.3510 -1.9124 H 1 UNK 0.0236 @BOND 1 3 2 1 2 6 4 ar 3 2 4 1 4 2 1 1 5 4 5 ar 6 1 7 1 7 1 8 1 8 1 9 1 9 2 10 1 10 3 11 1 11 3 12 1 12 3 13 1 @MOLECULE FDBF00241 17 16 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.9800 -0.0010 -1.0080 C.3 1 UNK -0.0194 2 N 3.3890 0.0530 -0.5980 N.4 1 UNK 0.2223 3 C1 2.0830 0.0000 0.0830 C.3 1 UNK -0.0221 4 C2 1.9980 1.2310 0.9960 C.3 1 UNK -0.0194 5 C3 2.0660 -1.2790 0.9310 C.3 1 UNK -0.0194 6 H 1.0809 -0.8754 -1.6164 H 1 UNK 0.0287 7 H1 1.0813 0.8719 -1.6184 H 1 UNK 0.0287 8 H2 0.0170 -0.0002 -0.5416 H 1 UNK 0.0287 9 H3 3.4829 -0.7526 -1.2165 H 1 UNK 0.1999 10 H4 4.1356 0.0370 0.0968 H 1 UNK 0.1999 11 H5 3.4524 0.9112 -1.1455 H 1 UNK 0.1999 12 H6 2.0103 2.1191 0.3993 H 1 UNK 0.0287 13 H7 2.8341 1.2383 1.6637 H 1 UNK 0.0287 14 H8 1.0904 1.1937 1.5614 H 1 UNK 0.0287 15 H9 2.1255 -2.1332 0.2893 H 1 UNK 0.0287 16 H10 1.1585 -1.3201 1.4963 H 1 UNK 0.0287 17 H11 2.9022 -1.2755 1.5986 H 1 UNK 0.0287 @BOND 1 1 3 1 2 2 3 1 3 3 5 1 4 3 4 1 5 1 6 1 6 1 7 1 7 1 8 1 8 2 9 1 9 2 10 1 10 2 11 1 11 4 12 1 12 4 13 1 13 4 14 1 14 5 15 1 15 5 16 1 16 5 17 1 @MOLECULE FDBF00242 27 29 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.8700 -0.0410 1.0690 C.3 1 UNK 0.0864 2 C1 1.3150 1.1410 0.2100 C.ar 1 UNK -0.0235 3 C2 1.7450 0.6920 -1.0600 C.ar 1 UNK -0.0134 4 C3 1.6110 -0.7480 -1.1190 C.ar 1 UNK -0.0134 5 C4 1.0960 -1.2110 0.1140 C.ar 1 UNK -0.0235 6 C5 0.8630 -2.5610 0.3310 C.ar 1 UNK -0.0569 7 C6 1.1520 -3.4550 -0.7020 C.ar 1 UNK -0.0614 8 C7 1.6650 -2.9970 -1.9260 C.ar 1 UNK -0.0612 9 C8 1.8980 -1.6360 -2.1430 C.ar 1 UNK -0.0537 10 C9 2.1980 1.5930 -2.0100 C.ar 1 UNK -0.0537 11 C10 2.2180 2.9510 -1.6820 C.ar 1 UNK -0.0612 12 C11 1.7900 3.3950 -0.4200 C.ar 1 UNK -0.0614 13 C12 1.3330 2.4880 0.5380 C.ar 1 UNK -0.0569 14 O 1.3000 -0.0960 3.4240 O.2 1 UNK -0.2750 15 C13 1.7470 -0.1810 2.2820 C.2 1 UNK 0.2223 16 N 3.0730 -0.3910 1.9870 N.am 1 UNK -0.3286 17 H -0.1297 0.0425 1.4413 H 1 UNK 0.0492 18 H1 0.4862 -2.8957 1.2316 H 1 UNK 0.0621 19 H2 0.9866 -4.4643 -0.5641 H 1 UNK 0.0618 20 H3 1.8730 -3.6747 -2.6760 H 1 UNK 0.0618 21 H4 2.2744 -1.3009 -3.0436 H 1 UNK 0.0624 22 H5 2.5131 1.2688 -2.9377 H 1 UNK 0.0624 23 H6 2.5519 3.6374 -2.3766 H 1 UNK 0.0618 24 H7 1.8136 4.4027 -0.1985 H 1 UNK 0.0618 25 H8 1.0170 2.8116 1.4656 H 1 UNK 0.0621 26 H9 3.3653 -0.4492 1.0487 H 1 UNK 0.1450 27 H10 3.7304 -0.4832 2.7140 H 1 UNK 0.1450 @BOND 1 9 8 ar 2 9 4 ar 3 10 11 ar 4 10 3 ar 5 8 7 ar 6 11 12 ar 7 4 3 1 8 4 5 ar 9 3 2 ar 10 7 6 ar 11 12 13 ar 12 5 6 ar 13 5 1 1 14 2 13 ar 15 2 1 1 16 1 15 1 17 16 15 am 18 15 14 2 19 1 17 1 20 6 18 1 21 7 19 1 22 8 20 1 23 9 21 1 24 10 22 1 25 11 23 1 26 12 24 1 27 13 25 1 28 16 26 1 29 16 27 1 @MOLECULE FDBF00243 20 19 0 0 0 SMALL GASTEIGER @ATOM 1 C -5.2340 0.4300 -0.1150 C.3 1 UNK -0.0284 2 C1 -5.6330 -0.8150 0.6730 C.3 1 UNK -0.0219 3 C2 -6.0950 0.5870 -1.3640 C.3 1 UNK -0.0219 4 C3 -1.5080 0.1660 0.2580 C.3 1 UNK -0.0245 5 C4 -2.9740 0.2540 0.6760 C.3 1 UNK -0.0363 6 N -3.8310 0.3550 -0.4990 N.4 1 UNK 0.2286 7 H -5.3869 1.2808 0.5156 H 1 UNK 0.0845 8 H1 -5.4897 -1.6834 0.0645 H 1 UNK 0.0284 9 H2 -6.6625 -0.7435 0.9557 H 1 UNK 0.0284 10 H3 -5.0264 -0.8909 1.5512 H 1 UNK 0.0284 11 H4 -5.9518 -0.2581 -2.0045 H 1 UNK 0.0284 12 H5 -5.8122 1.4793 -1.8823 H 1 UNK 0.0284 13 H6 -7.1251 0.6499 -1.0815 H 1 UNK 0.0284 14 H7 -0.8923 0.0925 1.1300 H 1 UNK 0.0281 15 H8 -1.2413 1.0429 -0.2940 H 1 UNK 0.0281 16 H9 -1.3632 -0.6991 -0.3549 H 1 UNK 0.0281 17 H10 -3.2363 -0.6233 1.2296 H 1 UNK 0.0811 18 H11 -3.1110 1.1251 1.2821 H 1 UNK 0.0811 19 H12 -3.5827 1.1947 -1.0221 H 1 UNK 0.2016 20 H13 -3.6948 -0.4765 -1.0738 H 1 UNK 0.2016 @BOND 1 3 1 1 2 6 1 1 3 6 5 1 4 1 2 1 5 4 5 1 6 1 7 1 7 2 8 1 8 2 9 1 9 2 10 1 10 3 11 1 11 3 12 1 12 3 13 1 13 4 14 1 14 4 15 1 15 4 16 1 16 5 17 1 17 5 18 1 18 6 19 1 19 6 20 1 @MOLECULE FDBF00244 23 22 0 0 0 SMALL GASTEIGER @ATOM 1 C -5.2340 0.4300 -0.1150 C.3 1 UNK -0.0284 2 C1 -5.6330 -0.8150 0.6730 C.3 1 UNK -0.0219 3 C2 -6.0950 0.5870 -1.3640 C.3 1 UNK -0.0219 4 C3 -1.5080 0.1660 0.2580 C.3 1 UNK -0.0154 5 C4 -2.9740 0.2540 0.6760 C.3 1 UNK -0.0337 6 C5 -0.5980 0.0810 1.4800 C.3 1 UNK -0.0605 7 N -3.8310 0.3550 -0.4990 N.4 1 UNK 0.2288 8 H -5.3869 1.2808 0.5156 H 1 UNK 0.0845 9 H1 -5.4897 -1.6834 0.0645 H 1 UNK 0.0284 10 H2 -6.6625 -0.7435 0.9557 H 1 UNK 0.0284 11 H3 -5.0264 -0.8909 1.5512 H 1 UNK 0.0284 12 H4 -5.9518 -0.2581 -2.0045 H 1 UNK 0.0284 13 H5 -5.8122 1.4793 -1.8823 H 1 UNK 0.0284 14 H6 -7.1251 0.6499 -1.0815 H 1 UNK 0.0284 15 H7 -1.2525 1.0365 -0.3093 H 1 UNK 0.0314 16 H8 -1.3727 -0.7168 -0.3313 H 1 UNK 0.0314 17 H9 -3.2363 -0.6233 1.2296 H 1 UNK 0.0814 18 H10 -3.1110 1.1251 1.2821 H 1 UNK 0.0814 19 H11 -0.7229 0.9585 2.0794 H 1 UNK 0.0232 20 H12 0.4210 0.0086 1.1616 H 1 UNK 0.0232 21 H13 -0.8540 -0.7837 2.0559 H 1 UNK 0.0232 22 H14 -3.5827 1.1947 -1.0221 H 1 UNK 0.2016 23 H15 -3.6948 -0.4765 -1.0738 H 1 UNK 0.2016 @BOND 1 3 1 1 2 7 1 1 3 7 5 1 4 1 2 1 5 4 5 1 6 4 6 1 7 1 8 1 8 2 9 1 9 2 10 1 10 2 11 1 11 3 12 1 12 3 13 1 13 3 14 1 14 4 15 1 15 4 16 1 16 5 17 1 17 5 18 1 18 6 19 1 19 6 20 1 20 6 21 1 21 7 22 1 22 7 23 1 @MOLECULE FDBF00245 22 22 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.6470 -1.3080 0.6670 C.3 1 UNK -0.0601 2 C1 -1.5980 -0.0490 -0.2110 C.3 1 UNK -0.0178 3 C2 -0.6980 1.0760 0.3900 C.3 1 UNK 0.0578 4 C3 -0.7840 2.3540 -0.4810 C.3 1 UNK -0.0266 5 C4 -2.2240 2.8210 -0.6990 C.3 1 UNK -0.0507 6 C5 -3.0800 1.7120 -1.2950 C.3 1 UNK -0.0527 7 C6 -3.0390 0.4490 -0.4410 C.3 1 UNK -0.0481 8 O -1.2420 1.4060 1.6780 O.3 1 UNK -0.3915 9 H -2.2762 -2.0403 0.2057 H 1 UNK 0.0233 10 H1 -2.0396 -1.0562 1.6300 H 1 UNK 0.0233 11 H2 -0.6594 -1.7047 0.7771 H 1 UNK 0.0233 12 H3 -1.1466 -0.3081 -1.1459 H 1 UNK 0.0323 13 H4 0.3168 0.7406 0.4409 H 1 UNK 0.0596 14 H5 -0.2396 3.1369 0.0044 H 1 UNK 0.0290 15 H6 -0.3699 2.1213 -1.4398 H 1 UNK 0.0290 16 H7 -2.6409 3.1163 0.2411 H 1 UNK 0.0266 17 H8 -2.2127 3.6439 -1.3828 H 1 UNK 0.0266 18 H9 -2.7159 1.4808 -2.2742 H 1 UNK 0.0265 19 H10 -4.0924 2.0560 -1.3345 H 1 UNK 0.0265 20 H11 -3.5950 -0.3200 -0.9354 H 1 UNK 0.0269 21 H12 -3.4632 0.6825 0.5132 H 1 UNK 0.0269 22 H13 -2.1597 1.7028 1.5750 H 1 UNK 0.2098 @BOND 1 6 5 1 2 6 7 1 3 5 4 1 4 4 3 1 5 7 2 1 6 2 3 1 7 2 1 1 8 3 8 1 9 1 9 1 10 1 10 1 11 1 11 1 12 2 12 1 13 3 13 1 14 4 14 1 15 4 15 1 16 5 16 1 17 5 17 1 18 6 18 1 19 6 19 1 20 7 20 1 21 7 21 1 22 8 22 1 @MOLECULE FDBF00246 31 31 0 0 0 SMALL GASTEIGER @ATOM 1 N -2.3970 -2.3620 0.0090 N.4 1 UNK 0.2312 2 C -2.4470 -3.5660 0.8430 C.3 1 UNK -0.0433 3 C1 -1.8140 -2.6790 -1.2980 C.3 1 UNK -0.0433 4 C2 -1.6470 -1.3080 0.6670 C.3 1 UNK -0.0271 5 C3 -1.5980 -0.0490 -0.2110 C.3 1 UNK 0.0251 6 C4 -0.6980 1.0760 0.3900 C.3 1 UNK 0.0629 7 C5 -0.7840 2.3540 -0.4810 C.3 1 UNK -0.0264 8 C6 -2.2240 2.8210 -0.6990 C.3 1 UNK -0.0507 9 C7 -3.0800 1.7120 -1.2950 C.3 1 UNK -0.0525 10 C8 -3.0390 0.4490 -0.4410 C.3 1 UNK -0.0430 11 O -1.2420 1.4060 1.6780 O.3 1 UNK -0.3913 12 H -3.3493 -2.0250 -0.1325 H 1 UNK 0.2028 13 H1 -1.4540 -3.9321 1.0007 H 1 UNK 0.0777 14 H2 -3.0300 -4.3165 0.3513 H 1 UNK 0.0777 15 H3 -2.8935 -3.3284 1.7859 H 1 UNK 0.0777 16 H4 -0.8135 -3.0344 -1.1655 H 1 UNK 0.0777 17 H5 -1.8022 -1.7988 -1.9062 H 1 UNK 0.0777 18 H6 -2.4007 -3.4352 -1.7763 H 1 UNK 0.0777 19 H7 -2.1184 -1.0695 1.5975 H 1 UNK 0.0818 20 H8 -0.6471 -1.6500 0.8350 H 1 UNK 0.0818 21 H9 -1.1466 -0.3081 -1.1459 H 1 UNK 0.0378 22 H10 0.3168 0.7406 0.4409 H 1 UNK 0.0598 23 H11 -0.2396 3.1369 0.0044 H 1 UNK 0.0290 24 H12 -0.3699 2.1213 -1.4398 H 1 UNK 0.0290 25 H13 -2.6409 3.1163 0.2411 H 1 UNK 0.0266 26 H14 -2.2127 3.6439 -1.3828 H 1 UNK 0.0266 27 H15 -2.7159 1.4808 -2.2742 H 1 UNK 0.0265 28 H16 -4.0924 2.0560 -1.3345 H 1 UNK 0.0265 29 H17 -3.5950 -0.3200 -0.9354 H 1 UNK 0.0271 30 H18 -3.4632 0.6825 0.5132 H 1 UNK 0.0271 31 H19 -2.1597 1.7028 1.5750 H 1 UNK 0.2098 @BOND 1 3 1 1 2 9 8 1 3 9 10 1 4 8 7 1 5 7 6 1 6 10 5 1 7 5 6 1 8 5 4 1 9 1 4 1 10 1 2 1 11 6 11 1 12 1 12 1 13 2 13 1 14 2 14 1 15 2 15 1 16 3 16 1 17 3 17 1 18 3 18 1 19 4 19 1 20 4 20 1 21 5 21 1 22 6 22 1 23 7 23 1 24 7 24 1 25 8 25 1 26 8 26 1 27 9 27 1 28 9 28 1 29 10 29 1 30 10 30 1 31 11 31 1 @MOLECULE FDBF00247 41 42 0 0 0 SMALL GASTEIGER @ATOM 1 N -2.3970 -2.3620 0.0090 N.4 1 UNK 0.2312 2 C -2.4470 -3.5660 0.8430 C.3 1 UNK -0.0433 3 C1 -1.8140 -2.6790 -1.2980 C.3 1 UNK -0.0433 4 C2 -1.6470 -1.3080 0.6670 C.3 1 UNK -0.0265 5 C3 -1.5980 -0.0490 -0.2110 C.3 1 UNK 0.0321 6 C4 -0.6980 1.0760 0.3900 C.3 1 UNK 0.0985 7 C5 -0.7840 2.3540 -0.4810 C.3 1 UNK -0.0194 8 C6 -2.2240 2.8210 -0.6990 C.3 1 UNK -0.0501 9 C7 -3.0800 1.7120 -1.2950 C.3 1 UNK -0.0524 10 C8 -3.0390 0.4490 -0.4410 C.3 1 UNK -0.0424 11 O -1.2420 1.4060 1.6780 O.3 1 UNK -0.3835 12 C9 0.7640 0.6310 0.5230 C.ar 1 UNK -0.0157 13 C10 1.4940 0.3080 -0.6170 C.ar 1 UNK -0.0558 14 C11 2.8240 -0.0960 -0.4960 C.ar 1 UNK -0.0614 15 C12 3.4170 -0.1730 0.7640 C.ar 1 UNK -0.0617 16 C13 2.6810 0.1520 1.9030 C.ar 1 UNK -0.0614 17 C14 1.3510 0.5550 1.7820 C.ar 1 UNK -0.0558 18 H -3.3493 -2.0250 -0.1325 H 1 UNK 0.2028 19 H1 -1.4540 -3.9321 1.0007 H 1 UNK 0.0777 20 H2 -3.0300 -4.3165 0.3513 H 1 UNK 0.0777 21 H3 -2.8935 -3.3284 1.7859 H 1 UNK 0.0777 22 H4 -0.8135 -3.0344 -1.1655 H 1 UNK 0.0777 23 H5 -1.8022 -1.7988 -1.9062 H 1 UNK 0.0777 24 H6 -2.4007 -3.4352 -1.7763 H 1 UNK 0.0777 25 H7 -2.1184 -1.0695 1.5975 H 1 UNK 0.0818 26 H8 -0.6471 -1.6500 0.8350 H 1 UNK 0.0818 27 H9 -1.1466 -0.3081 -1.1459 H 1 UNK 0.0384 28 H10 -0.2396 3.1369 0.0044 H 1 UNK 0.0296 29 H11 -0.3699 2.1213 -1.4398 H 1 UNK 0.0296 30 H12 -2.6409 3.1163 0.2411 H 1 UNK 0.0266 31 H13 -2.2127 3.6439 -1.3828 H 1 UNK 0.0266 32 H14 -2.7159 1.4808 -2.2742 H 1 UNK 0.0265 33 H15 -4.0924 2.0560 -1.3345 H 1 UNK 0.0265 34 H16 -3.5950 -0.3200 -0.9354 H 1 UNK 0.0271 35 H17 -3.4632 0.6825 0.5132 H 1 UNK 0.0271 36 H18 -2.1655 1.6850 1.5771 H 1 UNK 0.2106 37 H19 1.0533 0.3671 -1.5483 H 1 UNK 0.0621 38 H20 3.3687 -0.3378 -1.3385 H 1 UNK 0.0618 39 H21 4.4011 -0.4707 0.8535 H 1 UNK 0.0618 40 H22 3.1201 0.0944 2.8351 H 1 UNK 0.0618 41 H23 0.8044 0.7959 2.6235 H 1 UNK 0.0621 @BOND 1 3 1 1 2 9 8 1 3 9 10 1 4 8 7 1 5 13 14 ar 6 13 12 ar 7 14 15 ar 8 7 6 1 9 10 5 1 10 5 6 1 11 5 4 1 12 1 4 1 13 1 2 1 14 6 12 1 15 6 11 1 16 12 17 ar 17 15 16 ar 18 17 16 ar 19 1 18 1 20 2 19 1 21 2 20 1 22 2 21 1 23 3 22 1 24 3 23 1 25 3 24 1 26 4 25 1 27 4 26 1 28 5 27 1 29 7 28 1 30 7 29 1 31 8 30 1 32 8 31 1 33 9 32 1 34 9 33 1 35 10 34 1 36 10 35 1 37 11 36 1 38 13 37 1 39 14 38 1 40 15 39 1 41 16 40 1 42 17 41 1 @MOLECULE FDBF00248 19 19 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.5980 -0.0490 -0.2110 C.3 1 UNK -0.0269 2 C1 -0.6980 1.0760 0.3900 C.3 1 UNK 0.0553 3 C2 -0.7840 2.3540 -0.4810 C.3 1 UNK -0.0269 4 C3 -2.2240 2.8210 -0.6990 C.3 1 UNK -0.0507 5 C4 -3.0800 1.7120 -1.2950 C.3 1 UNK -0.0529 6 C5 -3.0390 0.4490 -0.4410 C.3 1 UNK -0.0507 7 O -1.2420 1.4060 1.6780 O.3 1 UNK -0.3918 8 H -1.6194 -0.8772 0.4661 H 1 UNK 0.0290 9 H1 -1.1873 -0.3419 -1.1546 H 1 UNK 0.0290 10 H2 0.3168 0.7406 0.4409 H 1 UNK 0.0593 11 H3 -0.3419 2.1498 -1.4338 H 1 UNK 0.0290 12 H4 -0.2649 3.1340 0.0357 H 1 UNK 0.0290 13 H5 -2.2221 3.6571 -1.3667 H 1 UNK 0.0266 14 H6 -2.6377 3.0950 0.2490 H 1 UNK 0.0266 15 H7 -2.7159 1.4808 -2.2742 H 1 UNK 0.0265 16 H8 -4.0924 2.0560 -1.3345 H 1 UNK 0.0265 17 H9 -3.4869 0.6593 0.5077 H 1 UNK 0.0266 18 H10 -3.5737 -0.3181 -0.9612 H 1 UNK 0.0266 19 H11 -2.1597 1.7028 1.5750 H 1 UNK 0.2098 @BOND 1 1 2 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 1 8 1 9 1 9 1 10 2 10 1 11 3 11 1 12 3 12 1 13 4 13 1 14 4 14 1 15 5 15 1 16 5 16 1 17 6 17 1 18 6 18 1 19 7 19 1 @MOLECULE FDBF00249 15 15 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.6130 0.2040 1.0380 O.3 1 UNK -0.3745 2 C 1.1740 -1.0430 0.4710 C.3 1 UNK 0.0762 3 C1 1.9230 -1.2110 -0.8480 C.3 1 UNK 0.1064 4 C2 3.2530 -0.5620 -0.5250 C.3 1 UNK 0.1064 5 C3 2.8810 0.5580 0.4500 C.3 1 UNK 0.0762 6 O1 1.2880 -0.4890 -1.8960 O.3 1 UNK -0.3869 7 O2 4.0670 -1.5200 0.1480 O.3 1 UNK -0.3869 8 H 0.1188 -1.0174 0.2955 H 1 UNK 0.0586 9 H1 1.3728 -1.8591 1.1339 H 1 UNK 0.0586 10 H2 1.9805 -2.2269 -1.1788 H 1 UNK 0.0643 11 H3 3.7815 -0.2079 -1.3853 H 1 UNK 0.0643 12 H4 3.6275 0.6446 1.2117 H 1 UNK 0.0586 13 H5 2.8168 1.4983 -0.0565 H 1 UNK 0.0586 14 H6 1.2107 0.4447 -1.6447 H 1 UNK 0.2100 15 H7 3.5986 -1.8492 0.9310 H 1 UNK 0.2100 @BOND 1 1 2 1 2 1 5 1 3 2 3 1 4 3 6 1 5 3 4 1 6 4 7 1 7 4 5 1 8 2 8 1 9 2 9 1 10 3 10 1 11 4 11 1 12 5 12 1 13 5 13 1 14 6 14 1 15 7 15 1 @MOLECULE FDBF00250 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C -4.4120 -1.0560 -0.1870 C.3 1 UNK -0.0624 2 C1 -4.2500 -1.9440 0.9990 C.3 1 UNK -0.0439 3 C2 -3.7820 -3.3520 0.7950 C.3 1 UNK -0.0502 4 C3 -2.8710 -2.3410 1.4270 C.3 1 UNK -0.0502 5 H -5.4525 -0.8714 -0.3548 H 1 UNK 0.0232 6 H1 -3.9905 -1.5308 -1.0483 H 1 UNK 0.0232 7 H2 -3.9093 -0.1283 -0.0093 H 1 UNK 0.0232 8 H3 -5.0897 -1.4890 1.4814 H 1 UNK 0.0298 9 H4 -3.5800 -3.7111 -0.1925 H 1 UNK 0.0268 10 H5 -4.1477 -4.3188 1.0714 H 1 UNK 0.0268 11 H6 -2.0191 -1.9789 0.8903 H 1 UNK 0.0268 12 H7 -2.3175 -2.2878 2.3411 H 1 UNK 0.0268 @BOND 1 1 2 1 2 3 2 1 3 3 4 1 4 2 4 1 5 1 5 1 6 1 6 1 7 1 7 1 8 2 8 1 9 3 9 1 10 3 10 1 11 4 11 1 12 4 12 1 @MOLECULE FDBF00251 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 C -4.4120 -1.0560 -0.1870 C.3 1 UNK 0.0470 2 C1 -4.2500 -1.9440 0.9990 C.3 1 UNK -0.0178 3 C2 -3.7820 -3.3520 0.7950 C.3 1 UNK -0.0478 4 C3 -2.8710 -2.3410 1.4270 C.3 1 UNK -0.0478 5 O -3.7510 0.1790 0.0510 O.3 1 UNK -0.3947 6 H -3.9856 -1.5286 -1.0471 H 1 UNK 0.0560 7 H1 -5.4528 -0.8759 -0.3577 H 1 UNK 0.0560 8 H2 -5.0897 -1.4890 1.4814 H 1 UNK 0.0323 9 H3 -3.5800 -3.7111 -0.1925 H 1 UNK 0.0269 10 H4 -4.1477 -4.3188 1.0714 H 1 UNK 0.0269 11 H5 -2.0191 -1.9789 0.8903 H 1 UNK 0.0269 12 H6 -2.3175 -2.2878 2.3411 H 1 UNK 0.0269 13 H7 -2.8074 0.0161 0.2058 H 1 UNK 0.2094 @BOND 1 1 5 1 2 1 2 1 3 3 2 1 4 3 4 1 5 2 4 1 6 1 6 1 7 1 7 1 8 2 8 1 9 3 9 1 10 3 10 1 11 4 11 1 12 4 12 1 13 5 13 1 @MOLECULE FDBF00252 16 16 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.8780 1.0610 -1.0570 C.3 1 UNK 0.0365 2 C1 -4.4120 -1.0560 -0.1870 C.3 1 UNK 0.0501 3 C2 -4.2500 -1.9440 0.9990 C.3 1 UNK -0.0176 4 C3 -3.7820 -3.3520 0.7950 C.3 1 UNK -0.0478 5 C4 -2.8710 -2.3410 1.4270 C.3 1 UNK -0.0478 6 O -3.7510 0.1790 0.0510 O.3 1 UNK -0.3827 7 H -3.3698 1.9780 -0.8430 H 1 UNK 0.0523 8 H1 -4.9137 1.2608 -1.2369 H 1 UNK 0.0523 9 H2 -3.4462 0.6080 -1.9248 H 1 UNK 0.0523 10 H3 -3.9856 -1.5286 -1.0471 H 1 UNK 0.0562 11 H4 -5.4528 -0.8759 -0.3577 H 1 UNK 0.0562 12 H5 -5.0897 -1.4890 1.4814 H 1 UNK 0.0323 13 H6 -3.5800 -3.7111 -0.1925 H 1 UNK 0.0269 14 H7 -4.1477 -4.3188 1.0714 H 1 UNK 0.0269 15 H8 -2.0191 -1.9789 0.8903 H 1 UNK 0.0269 16 H9 -2.3175 -2.2878 2.3411 H 1 UNK 0.0269 @BOND 1 1 6 1 2 2 6 1 3 2 3 1 4 4 3 1 5 4 5 1 6 3 5 1 7 1 7 1 8 1 8 1 9 1 9 1 10 2 10 1 11 2 11 1 12 3 12 1 13 4 13 1 14 4 14 1 15 5 15 1 16 5 16 1 @MOLECULE FDBF00253 19 19 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.7030 2.1830 -0.4560 C.ar 1 UNK -0.0452 2 C1 -0.7680 2.2220 -1.4900 C.ar 1 UNK -0.0585 3 C2 0.5870 2.0440 -1.2120 C.ar 1 UNK -0.0615 4 C3 0.9990 1.8270 0.0990 C.ar 1 UNK -0.0617 5 C4 0.0720 1.7870 1.1350 C.ar 1 UNK -0.0615 6 C5 -1.2840 1.9650 0.8560 C.ar 1 UNK -0.0585 7 C6 -3.1520 2.3740 -0.7530 C.3 1 UNK -0.0044 8 C7 -3.8780 1.0610 -1.0570 C.3 1 UNK 0.0482 9 O -3.7510 0.1790 0.0510 O.3 1 UNK -0.3947 10 H -1.0788 2.3826 -2.4609 H 1 UNK 0.0620 11 H1 1.2809 2.0731 -1.9753 H 1 UNK 0.0618 12 H2 2.0016 1.6945 0.3046 H 1 UNK 0.0618 13 H3 0.3851 1.6265 2.1052 H 1 UNK 0.0618 14 H4 -1.9764 1.9353 1.6207 H 1 UNK 0.0620 15 H5 -3.6165 2.8321 0.0951 H 1 UNK 0.0335 16 H6 -3.2216 2.9881 -1.6265 H 1 UNK 0.0335 17 H7 -3.4459 0.6076 -1.9246 H 1 UNK 0.0560 18 H8 -4.9139 1.2605 -1.2359 H 1 UNK 0.0560 19 H9 -2.8121 -0.0024 0.2139 H 1 UNK 0.2094 @BOND 1 2 3 ar 2 2 1 ar 3 3 4 ar 4 8 7 1 5 8 9 1 6 7 1 1 7 1 6 ar 8 4 5 ar 9 6 5 ar 10 2 10 1 11 3 11 1 12 4 12 1 13 5 13 1 14 6 14 1 15 7 15 1 16 7 16 1 17 8 17 1 18 8 18 1 19 9 19 1 @MOLECULE FDBF00254 20 20 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.7030 2.1830 -0.4560 C.ar 1 UNK -0.0450 2 C1 -0.7680 2.2220 -1.4900 C.ar 1 UNK -0.0551 3 C2 0.5870 2.0440 -1.2120 C.ar 1 UNK -0.0199 4 C3 0.9990 1.8270 0.0990 C.ar 1 UNK 0.1169 5 C4 0.0720 1.7870 1.1350 C.ar 1 UNK -0.0199 6 C5 -1.2840 1.9650 0.8560 C.ar 1 UNK -0.0551 7 C6 -3.1520 2.3740 -0.7530 C.3 1 UNK -0.0044 8 C7 -3.8780 1.0610 -1.0570 C.3 1 UNK 0.0482 9 O 2.3290 1.6520 0.3720 O.3 1 UNK -0.5068 10 O1 -3.7510 0.1790 0.0510 O.3 1 UNK -0.3947 11 H -1.0788 2.3826 -2.4609 H 1 UNK 0.0621 12 H1 1.2809 2.0731 -1.9753 H 1 UNK 0.0654 13 H2 0.3851 1.6265 2.1052 H 1 UNK 0.0654 14 H3 -1.9764 1.9353 1.6207 H 1 UNK 0.0621 15 H4 -3.6165 2.8321 0.0951 H 1 UNK 0.0335 16 H5 -3.2216 2.9881 -1.6265 H 1 UNK 0.0335 17 H6 -3.4459 0.6076 -1.9246 H 1 UNK 0.0560 18 H7 -4.9139 1.2605 -1.2359 H 1 UNK 0.0560 19 H8 2.9573 1.6781 -0.3227 H 1 UNK 0.2921 20 H9 -2.8121 -0.0024 0.2139 H 1 UNK 0.2094 @BOND 1 2 3 ar 2 2 1 ar 3 3 4 ar 4 8 7 1 5 8 10 1 6 7 1 1 7 1 6 ar 8 4 9 1 9 4 5 ar 10 6 5 ar 11 2 11 1 12 3 12 1 13 5 13 1 14 6 14 1 15 7 15 1 16 7 16 1 17 8 17 1 18 8 18 1 19 9 19 1 20 10 20 1 @MOLECULE FDBF00255 19 19 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.1520 2.3740 -0.7530 C.3 1 UNK -0.0416 2 C1 -3.8780 1.0610 -1.0570 C.3 1 UNK 0.0449 3 C2 -4.4120 -1.0560 -0.1870 C.3 1 UNK 0.0505 4 C3 -4.2500 -1.9440 0.9990 C.3 1 UNK -0.0175 5 C4 -3.7820 -3.3520 0.7950 C.3 1 UNK -0.0478 6 C5 -2.8710 -2.3410 1.4270 C.3 1 UNK -0.0478 7 O -3.7510 0.1790 0.0510 O.3 1 UNK -0.3798 8 H -3.2485 3.0365 -1.5877 H 1 UNK 0.0252 9 H1 -2.1161 2.1754 -0.5732 H 1 UNK 0.0252 10 H2 -3.5839 2.8278 0.1144 H 1 UNK 0.0252 11 H3 -3.4459 0.6076 -1.9246 H 1 UNK 0.0557 12 H4 -4.9139 1.2605 -1.2359 H 1 UNK 0.0557 13 H5 -3.9856 -1.5286 -1.0471 H 1 UNK 0.0562 14 H6 -5.4528 -0.8759 -0.3577 H 1 UNK 0.0562 15 H7 -5.0897 -1.4890 1.4814 H 1 UNK 0.0323 16 H8 -3.5800 -3.7111 -0.1925 H 1 UNK 0.0269 17 H9 -4.1477 -4.3188 1.0714 H 1 UNK 0.0269 18 H10 -2.0191 -1.9789 0.8903 H 1 UNK 0.0269 19 H11 -2.3175 -2.2878 2.3411 H 1 UNK 0.0269 @BOND 1 2 1 1 2 2 7 1 3 3 7 1 4 3 4 1 5 5 4 1 6 5 6 1 7 4 6 1 8 1 8 1 9 1 9 1 10 1 10 1 11 2 11 1 12 2 12 1 13 3 13 1 14 3 14 1 15 4 15 1 16 5 16 1 17 5 17 1 18 6 18 1 19 6 19 1 @MOLECULE FDBF00256 22 22 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.7030 2.1830 -0.4560 C.ar 1 UNK -0.0452 2 C1 -0.7680 2.2220 -1.4900 C.ar 1 UNK -0.0585 3 C2 0.5870 2.0440 -1.2120 C.ar 1 UNK -0.0615 4 C3 0.9990 1.8270 0.0990 C.ar 1 UNK -0.0617 5 C4 0.0720 1.7870 1.1350 C.ar 1 UNK -0.0615 6 C5 -1.2840 1.9650 0.8560 C.ar 1 UNK -0.0585 7 C6 -3.1520 2.3740 -0.7530 C.3 1 UNK -0.0042 8 C7 -3.8780 1.0610 -1.0570 C.3 1 UNK 0.0513 9 C8 -4.4120 -1.0560 -0.1870 C.3 1 UNK 0.0365 10 O -3.7510 0.1790 0.0510 O.3 1 UNK -0.3826 11 H -1.0788 2.3826 -2.4609 H 1 UNK 0.0620 12 H1 1.2809 2.0731 -1.9753 H 1 UNK 0.0618 13 H2 2.0016 1.6945 0.3046 H 1 UNK 0.0618 14 H3 0.3851 1.6265 2.1052 H 1 UNK 0.0618 15 H4 -1.9764 1.9353 1.6207 H 1 UNK 0.0620 16 H5 -3.6165 2.8321 0.0951 H 1 UNK 0.0335 17 H6 -3.2216 2.9881 -1.6265 H 1 UNK 0.0335 18 H7 -3.4459 0.6076 -1.9246 H 1 UNK 0.0563 19 H8 -4.9139 1.2605 -1.2359 H 1 UNK 0.0563 20 H9 -4.2958 -1.6927 0.6651 H 1 UNK 0.0523 21 H10 -3.9852 -1.5291 -1.0466 H 1 UNK 0.0523 22 H11 -5.4527 -0.8762 -0.3587 H 1 UNK 0.0523 @BOND 1 2 3 ar 2 2 1 ar 3 3 4 ar 4 8 7 1 5 8 10 1 6 7 1 1 7 1 6 ar 8 9 10 1 9 4 5 ar 10 6 5 ar 11 2 11 1 12 3 12 1 13 4 13 1 14 5 14 1 15 6 15 1 16 7 16 1 17 7 17 1 18 8 18 1 19 8 19 1 20 9 20 1 21 9 21 1 22 9 22 1 @MOLECULE FDBF00257 23 23 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.3290 1.6520 0.3720 O.3 1 UNK -0.4951 2 C -1.7030 2.1830 -0.4560 C.ar 1 UNK -0.0450 3 C1 -0.7680 2.2220 -1.4900 C.ar 1 UNK -0.0550 4 C2 0.5870 2.0440 -1.2120 C.ar 1 UNK -0.0197 5 C3 0.9990 1.8270 0.0990 C.ar 1 UNK 0.1201 6 C4 0.0720 1.7870 1.1350 C.ar 1 UNK -0.0197 7 C5 -1.2840 1.9650 0.8560 C.ar 1 UNK -0.0550 8 C6 -3.1520 2.3740 -0.7530 C.3 1 UNK -0.0044 9 C7 -3.8780 1.0610 -1.0570 C.3 1 UNK 0.0482 10 C8 2.6500 0.8260 1.4880 C.3 1 UNK 0.0788 11 O1 -3.7510 0.1790 0.0510 O.3 1 UNK -0.3947 12 H -1.0788 2.3826 -2.4609 H 1 UNK 0.0621 13 H1 1.2809 2.0731 -1.9753 H 1 UNK 0.0654 14 H2 0.3851 1.6265 2.1052 H 1 UNK 0.0654 15 H3 -1.9764 1.9353 1.6207 H 1 UNK 0.0621 16 H4 -3.6165 2.8321 0.0951 H 1 UNK 0.0335 17 H5 -3.2216 2.9881 -1.6265 H 1 UNK 0.0335 18 H6 -3.4459 0.6076 -1.9246 H 1 UNK 0.0560 19 H7 -4.9139 1.2605 -1.2359 H 1 UNK 0.0560 20 H8 3.7131 0.7689 1.5954 H 1 UNK 0.0660 21 H9 2.2541 -0.1556 1.3308 H 1 UNK 0.0660 22 H10 2.2238 1.2445 2.3758 H 1 UNK 0.0660 23 H11 -2.8121 -0.0024 0.2139 H 1 UNK 0.2094 @BOND 1 3 4 ar 2 3 2 ar 3 4 5 ar 4 9 8 1 5 9 11 1 6 8 2 1 7 2 7 ar 8 5 1 1 9 5 6 ar 10 1 10 1 11 7 6 ar 12 3 12 1 13 4 13 1 14 6 14 1 15 7 15 1 16 8 16 1 17 8 17 1 18 9 18 1 19 9 19 1 20 10 20 1 21 10 21 1 22 10 22 1 23 11 23 1 @MOLECULE FDBF00258 23 23 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.7030 2.1830 -0.4560 C.ar 1 UNK -0.0450 2 C1 -0.7680 2.2220 -1.4900 C.ar 1 UNK -0.0551 3 C2 0.5870 2.0440 -1.2120 C.ar 1 UNK -0.0199 4 C3 0.9990 1.8270 0.0990 C.ar 1 UNK 0.1169 5 C4 0.0720 1.7870 1.1350 C.ar 1 UNK -0.0199 6 C5 -1.2840 1.9650 0.8560 C.ar 1 UNK -0.0551 7 C6 -3.1520 2.3740 -0.7530 C.3 1 UNK -0.0042 8 C7 -3.8780 1.0610 -1.0570 C.3 1 UNK 0.0513 9 C8 -4.4120 -1.0560 -0.1870 C.3 1 UNK 0.0365 10 O 2.3290 1.6520 0.3720 O.3 1 UNK -0.5068 11 O1 -3.7510 0.1790 0.0510 O.3 1 UNK -0.3826 12 H -1.0788 2.3826 -2.4609 H 1 UNK 0.0621 13 H1 1.2809 2.0731 -1.9753 H 1 UNK 0.0654 14 H2 0.3851 1.6265 2.1052 H 1 UNK 0.0654 15 H3 -1.9764 1.9353 1.6207 H 1 UNK 0.0621 16 H4 -3.6165 2.8321 0.0951 H 1 UNK 0.0335 17 H5 -3.2216 2.9881 -1.6265 H 1 UNK 0.0335 18 H6 -3.4459 0.6076 -1.9246 H 1 UNK 0.0563 19 H7 -4.9139 1.2605 -1.2359 H 1 UNK 0.0563 20 H8 -4.2958 -1.6927 0.6651 H 1 UNK 0.0523 21 H9 -3.9852 -1.5291 -1.0466 H 1 UNK 0.0523 22 H10 -5.4527 -0.8762 -0.3587 H 1 UNK 0.0523 23 H11 2.9573 1.6781 -0.3227 H 1 UNK 0.2921 @BOND 1 2 3 ar 2 2 1 ar 3 3 4 ar 4 8 7 1 5 8 11 1 6 7 1 1 7 1 6 ar 8 9 11 1 9 4 10 1 10 4 5 ar 11 6 5 ar 12 2 12 1 13 3 13 1 14 5 14 1 15 6 15 1 16 7 16 1 17 7 17 1 18 8 18 1 19 8 19 1 20 9 20 1 21 9 21 1 22 9 22 1 23 10 23 1 @MOLECULE FDBF00259 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 C -4.2500 -1.9440 0.9990 C.3 1 UNK -0.0531 2 C1 -3.7820 -3.3520 0.7950 C.3 1 UNK -0.0531 3 C2 -2.8710 -2.3410 1.4270 C.3 1 UNK -0.0531 4 H -4.9973 -1.7302 1.7344 H 1 UNK 0.0265 5 H1 -4.6550 -1.1828 0.3654 H 1 UNK 0.0265 6 H2 -3.5800 -3.7111 -0.1925 H 1 UNK 0.0265 7 H3 -4.1477 -4.3188 1.0714 H 1 UNK 0.0265 8 H4 -2.6333 -2.4116 2.4679 H 1 UNK 0.0265 9 H5 -1.8833 -1.9820 1.2260 H 1 UNK 0.0265 @BOND 1 1 2 1 2 1 3 1 3 2 3 1 4 1 4 1 5 1 5 1 6 2 6 1 7 2 7 1 8 3 8 1 9 3 9 1 @MOLECULE FDBF00260 15 15 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.0450 -1.0410 -0.2310 C.3 1 UNK 0.0638 2 O -0.0390 -1.7460 1.0350 O.3 1 UNK -0.3932 3 C1 1.2620 -1.5090 -0.9710 C.3 1 UNK 0.0663 4 N 2.5380 -1.2650 -0.2990 N.ar 1 UNK -0.2498 5 N1 3.1930 -0.1260 -0.5080 N.ar 1 UNK -0.1583 6 C2 4.2580 -0.3220 0.2730 C.ar 1 UNK 0.1379 7 N2 4.2910 -1.5100 0.9460 N.ar 1 UNK -0.2228 8 C3 3.1780 -2.0850 0.5560 C.ar 1 UNK 0.1143 9 H -0.9123 -1.3011 -0.8010 H 1 UNK 0.0575 10 H1 -0.0702 0.0203 -0.0972 H 1 UNK 0.0575 11 H2 -0.0160 -2.7020 0.8726 H 1 UNK 0.2095 12 H3 1.1801 -2.5637 -1.1317 H 1 UNK 0.0532 13 H4 1.3019 -0.9146 -1.8598 H 1 UNK 0.0532 14 H5 5.0091 0.3801 0.3625 H 1 UNK 0.1065 15 H6 2.8467 -3.0152 0.8560 H 1 UNK 0.1044 @BOND 1 3 4 1 2 3 1 1 3 5 4 ar 4 5 6 ar 5 4 8 ar 6 1 2 1 7 6 7 ar 8 8 7 ar 9 1 9 1 10 1 10 1 11 2 11 1 12 3 12 1 13 3 13 1 14 6 14 1 15 8 15 1 @MOLECULE FDBF00261 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 N -2.5840 -1.2220 -0.3380 N.ar 1 UNK -0.2551 2 N1 -3.1060 -2.1000 0.5130 N.ar 1 UNK -0.1587 3 C -4.2080 -1.4420 0.8770 C.ar 1 UNK 0.1379 4 N2 -4.3880 -0.2180 0.3000 N.ar 1 UNK -0.2228 5 C1 -3.3300 -0.1120 -0.4700 C.ar 1 UNK 0.1139 6 C2 -1.3190 -1.5230 -1.0140 C.3 1 UNK 0.0319 7 H -4.8824 -1.8339 1.5527 H 1 UNK 0.1065 8 H1 -3.1076 0.6922 -1.0773 H 1 UNK 0.1043 9 H2 -1.0550 -0.7086 -1.6558 H 1 UNK 0.0473 10 H3 -1.4287 -2.4144 -1.5956 H 1 UNK 0.0473 11 H4 -0.5497 -1.6658 -0.2841 H 1 UNK 0.0473 @BOND 1 6 1 1 2 5 1 ar 3 5 4 ar 4 1 2 ar 5 4 3 ar 6 2 3 ar 7 3 7 1 8 5 8 1 9 6 9 1 10 6 10 1 11 6 11 1 @MOLECULE FDBF00262 19 19 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.0450 -1.0410 -0.2310 C.3 1 UNK 0.0800 2 O -0.0390 -1.7460 1.0350 O.3 1 UNK -0.3874 3 C1 1.2620 -1.5090 -0.9710 C.3 1 UNK -0.0347 4 F 0.1200 0.8120 -2.3580 F 1 UNK -0.2050 5 C2 0.0700 1.2990 -1.1100 C.ar 1 UNK 0.1317 6 C3 -0.0120 0.4350 -0.0180 C.ar 1 UNK 0.0159 7 C4 -0.0650 0.9510 1.2770 C.ar 1 UNK -0.0507 8 C5 -0.0350 2.3310 1.4800 C.ar 1 UNK -0.0259 9 C6 0.0470 3.1950 0.3870 C.ar 1 UNK 0.1261 10 F1 0.0740 4.5190 0.5820 F 1 UNK -0.2054 11 C7 0.1000 2.6790 -0.9080 C.ar 1 UNK 0.0092 12 H -0.9295 -1.2531 -0.7945 H 1 UNK 0.0641 13 H1 0.7736 -1.5328 1.5199 H 1 UNK 0.2102 14 H2 2.1155 -1.2756 -0.3694 H 1 UNK 0.0258 15 H3 1.3397 -1.0043 -1.9113 H 1 UNK 0.0258 16 H4 1.2198 -2.5654 -1.1357 H 1 UNK 0.0258 17 H5 -0.1264 0.3119 2.0849 H 1 UNK 0.0623 18 H6 -0.0734 2.7128 2.4380 H 1 UNK 0.0646 19 H7 0.1614 3.3178 -1.7162 H 1 UNK 0.0675 @BOND 1 4 5 1 2 5 11 ar 3 5 6 ar 4 3 1 1 5 11 9 ar 6 1 6 1 7 1 2 1 8 6 7 ar 9 9 10 1 10 9 8 ar 11 7 8 ar 12 1 12 1 13 2 13 1 14 3 14 1 15 3 15 1 16 3 16 1 17 7 17 1 18 8 18 1 19 11 19 1 @MOLECULE FDBF00263 18 18 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.0450 -1.0410 -0.2310 C.3 1 UNK 0.0719 2 O -0.0390 -1.7460 1.0350 O.3 1 UNK -0.3902 3 C1 1.2620 -1.5090 -0.9710 C.3 1 UNK 0.0689 4 N 2.5380 -1.2650 -0.2990 N.ar 1 UNK -0.2496 5 N1 3.1930 -0.1260 -0.5080 N.ar 1 UNK -0.1583 6 C2 4.2580 -0.3220 0.2730 C.ar 1 UNK 0.1379 7 N2 4.2910 -1.5100 0.9460 N.ar 1 UNK -0.2228 8 C3 3.1780 -2.0850 0.5560 C.ar 1 UNK 0.1143 9 C4 -1.3190 -1.5230 -1.0140 C.3 1 UNK -0.0372 10 H -0.0685 0.0247 -0.1381 H 1 UNK 0.0609 11 H1 -0.0173 -2.7021 0.8726 H 1 UNK 0.2098 12 H2 1.1801 -2.5637 -1.1317 H 1 UNK 0.0535 13 H3 1.3019 -0.9146 -1.8598 H 1 UNK 0.0535 14 H4 5.0091 0.3801 0.3625 H 1 UNK 0.1065 15 H5 2.8467 -3.0152 0.8560 H 1 UNK 0.1044 16 H6 -1.2978 -2.5886 -1.1082 H 1 UNK 0.0255 17 H7 -1.3285 -1.0790 -1.9875 H 1 UNK 0.0255 18 H8 -2.1983 -1.2296 -0.4796 H 1 UNK 0.0255 @BOND 1 9 1 1 2 3 4 1 3 3 1 1 4 5 4 ar 5 5 6 ar 6 4 8 ar 7 1 2 1 8 6 7 ar 9 8 7 ar 10 1 10 1 11 2 11 1 12 3 12 1 13 3 13 1 14 6 14 1 15 8 15 1 16 9 16 1 17 9 17 1 18 9 18 1 @MOLECULE FDBF00264 25 26 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.0450 -1.0410 -0.2310 C.3 1 UNK 0.1023 2 O -0.0390 -1.7460 1.0350 O.3 1 UNK -0.3853 3 C1 1.2620 -1.5090 -0.9710 C.3 1 UNK 0.0734 4 F 0.1200 0.8120 -2.3580 F 1 UNK -0.2050 5 C2 0.0700 1.2990 -1.1100 C.ar 1 UNK 0.1318 6 C3 -0.0120 0.4350 -0.0180 C.ar 1 UNK 0.0180 7 C4 -0.0650 0.9510 1.2770 C.ar 1 UNK -0.0506 8 C5 -0.0350 2.3310 1.4800 C.ar 1 UNK -0.0259 9 C6 0.0470 3.1950 0.3870 C.ar 1 UNK 0.1261 10 F1 0.0740 4.5190 0.5820 F 1 UNK -0.2054 11 C7 0.1000 2.6790 -0.9080 C.ar 1 UNK 0.0092 12 N 2.5380 -1.2650 -0.2990 N.ar 1 UNK -0.2492 13 N1 3.1930 -0.1260 -0.5080 N.ar 1 UNK -0.1583 14 C8 4.2580 -0.3220 0.2730 C.ar 1 UNK 0.1379 15 N2 4.2910 -1.5100 0.9460 N.ar 1 UNK -0.2228 16 C9 3.1780 -2.0850 0.5560 C.ar 1 UNK 0.1144 17 H -0.9295 -1.2531 -0.7945 H 1 UNK 0.0663 18 H1 0.7736 -1.5328 1.5199 H 1 UNK 0.2103 19 H2 1.1801 -2.5637 -1.1317 H 1 UNK 0.0538 20 H3 1.3019 -0.9146 -1.8598 H 1 UNK 0.0538 21 H4 -0.1264 0.3119 2.0849 H 1 UNK 0.0623 22 H5 -0.0734 2.7128 2.4380 H 1 UNK 0.0646 23 H6 0.1614 3.3178 -1.7162 H 1 UNK 0.0675 24 H7 5.0091 0.3801 0.3625 H 1 UNK 0.1065 25 H8 2.8467 -3.0152 0.8560 H 1 UNK 0.1044 @BOND 1 4 5 1 2 5 11 ar 3 5 6 ar 4 3 12 1 5 3 1 1 6 11 9 ar 7 13 12 ar 8 13 14 ar 9 12 16 ar 10 1 6 1 11 1 2 1 12 6 7 ar 13 14 15 ar 14 9 10 1 15 9 8 ar 16 16 15 ar 17 7 8 ar 18 1 17 1 19 2 18 1 20 3 19 1 21 3 20 1 22 7 21 1 23 8 22 1 24 11 23 1 25 14 24 1 26 16 25 1 @MOLECULE FDBF00265 18 18 0 0 0 SMALL GASTEIGER @ATOM 1 N -2.5840 -1.2220 -0.3380 N.ar 1 UNK -0.2496 2 N1 -3.1060 -2.1000 0.5130 N.ar 1 UNK -0.1583 3 C -4.2080 -1.4420 0.8770 C.ar 1 UNK 0.1379 4 N2 -4.3880 -0.2180 0.3000 N.ar 1 UNK -0.2228 5 C1 -3.3300 -0.1120 -0.4700 C.ar 1 UNK 0.1143 6 C2 -0.0450 -1.0410 -0.2310 C.3 1 UNK 0.0719 7 O -0.0390 -1.7460 1.0350 O.3 1 UNK -0.3902 8 C3 1.2620 -1.5090 -0.9710 C.3 1 UNK -0.0372 9 C4 -1.3190 -1.5230 -1.0140 C.3 1 UNK 0.0689 10 H -4.8824 -1.8339 1.5527 H 1 UNK 0.1065 11 H1 -3.1076 0.6922 -1.0773 H 1 UNK 0.1044 12 H2 -0.0685 0.0247 -0.1381 H 1 UNK 0.0609 13 H3 -0.0173 -2.7021 0.8726 H 1 UNK 0.2098 14 H4 1.2634 -2.5759 -1.0521 H 1 UNK 0.0255 15 H5 2.1195 -1.1925 -0.4148 H 1 UNK 0.0255 16 H6 1.2920 -1.0769 -1.9494 H 1 UNK 0.0255 17 H7 -1.3268 -1.0444 -1.9709 H 1 UNK 0.0535 18 H8 -1.2529 -2.5885 -1.0865 H 1 UNK 0.0535 @BOND 1 9 1 1 2 9 6 1 3 8 6 1 4 5 1 ar 5 5 4 ar 6 1 2 ar 7 6 7 1 8 4 3 ar 9 2 3 ar 10 3 10 1 11 5 11 1 12 6 12 1 13 7 13 1 14 8 14 1 15 8 15 1 16 8 16 1 17 9 17 1 18 9 18 1 @MOLECULE FDBF00266 22 22 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.0450 -1.0410 -0.2310 C.3 1 UNK 0.0880 2 O -0.0390 -1.7460 1.0350 O.3 1 UNK -0.3844 3 C1 1.2620 -1.5090 -0.9710 C.3 1 UNK -0.0321 4 F 0.1200 0.8120 -2.3580 F 1 UNK -0.2050 5 C2 0.0700 1.2990 -1.1100 C.ar 1 UNK 0.1320 6 C3 -0.0120 0.4350 -0.0180 C.ar 1 UNK 0.0187 7 C4 -0.0650 0.9510 1.2770 C.ar 1 UNK -0.0504 8 C5 -0.0350 2.3310 1.4800 C.ar 1 UNK -0.0259 9 C6 0.0470 3.1950 0.3870 C.ar 1 UNK 0.1261 10 F1 0.0740 4.5190 0.5820 F 1 UNK -0.2054 11 C7 0.1000 2.6790 -0.9080 C.ar 1 UNK 0.0092 12 C8 -1.3190 -1.5230 -1.0140 C.3 1 UNK -0.0321 13 H -0.0608 -2.7021 0.8728 H 1 UNK 0.2106 14 H1 1.3257 -1.0247 -1.9230 H 1 UNK 0.0260 15 H2 1.2321 -2.5693 -1.1115 H 1 UNK 0.0260 16 H3 2.1172 -1.2513 -0.3818 H 1 UNK 0.0260 17 H4 -0.1264 0.3119 2.0849 H 1 UNK 0.0623 18 H5 -0.0734 2.7128 2.4380 H 1 UNK 0.0646 19 H6 0.1614 3.3178 -1.7162 H 1 UNK 0.0675 20 H7 -1.3652 -1.0261 -1.9605 H 1 UNK 0.0260 21 H8 -2.1957 -1.2909 -0.4461 H 1 UNK 0.0260 22 H9 -1.2638 -2.5803 -1.1686 H 1 UNK 0.0260 @BOND 1 4 5 1 2 5 11 ar 3 5 6 ar 4 12 1 1 5 3 1 1 6 11 9 ar 7 1 6 1 8 1 2 1 9 6 7 ar 10 9 10 1 11 9 8 ar 12 7 8 ar 13 2 13 1 14 3 14 1 15 3 15 1 16 3 16 1 17 7 17 1 18 8 18 1 19 11 19 1 20 12 20 1 21 12 21 1 22 12 22 1 @MOLECULE FDBF00267 28 29 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.0450 -1.0410 -0.2310 C.3 1 UNK 0.1102 2 O -0.0390 -1.7460 1.0350 O.3 1 UNK -0.3823 3 C1 1.2620 -1.5090 -0.9710 C.3 1 UNK 0.0760 4 F 0.1200 0.8120 -2.3580 F 1 UNK -0.2050 5 C2 0.0700 1.2990 -1.1100 C.ar 1 UNK 0.1320 6 C3 -0.0120 0.4350 -0.0180 C.ar 1 UNK 0.0207 7 C4 -0.0650 0.9510 1.2770 C.ar 1 UNK -0.0503 8 C5 -0.0350 2.3310 1.4800 C.ar 1 UNK -0.0259 9 C6 0.0470 3.1950 0.3870 C.ar 1 UNK 0.1261 10 F1 0.0740 4.5190 0.5820 F 1 UNK -0.2054 11 C7 0.1000 2.6790 -0.9080 C.ar 1 UNK 0.0092 12 N 2.5380 -1.2650 -0.2990 N.ar 1 UNK -0.2489 13 N1 3.1930 -0.1260 -0.5080 N.ar 1 UNK -0.1583 14 C8 4.2580 -0.3220 0.2730 C.ar 1 UNK 0.1379 15 N2 4.2910 -1.5100 0.9460 N.ar 1 UNK -0.2228 16 C9 3.1780 -2.0850 0.5560 C.ar 1 UNK 0.1144 17 C10 -1.3190 -1.5230 -1.0140 C.3 1 UNK -0.0300 18 H -0.0608 -2.7021 0.8728 H 1 UNK 0.2107 19 H1 1.1801 -2.5637 -1.1317 H 1 UNK 0.0541 20 H2 1.3019 -0.9146 -1.8598 H 1 UNK 0.0541 21 H3 -0.1264 0.3119 2.0849 H 1 UNK 0.0623 22 H4 -0.0734 2.7128 2.4380 H 1 UNK 0.0646 23 H5 0.1614 3.3178 -1.7162 H 1 UNK 0.0675 24 H6 5.0091 0.3801 0.3625 H 1 UNK 0.1065 25 H7 2.8467 -3.0152 0.8560 H 1 UNK 0.1044 26 H8 -1.3652 -1.0261 -1.9605 H 1 UNK 0.0261 27 H9 -2.1957 -1.2909 -0.4461 H 1 UNK 0.0261 28 H10 -1.2638 -2.5803 -1.1686 H 1 UNK 0.0261 @BOND 1 4 5 1 2 5 11 ar 3 5 6 ar 4 17 1 1 5 3 12 1 6 3 1 1 7 11 9 ar 8 13 12 ar 9 13 14 ar 10 12 16 ar 11 1 6 1 12 1 2 1 13 6 7 ar 14 14 15 ar 15 9 10 1 16 9 8 ar 17 16 15 ar 18 7 8 ar 19 2 18 1 20 3 19 1 21 3 20 1 22 7 21 1 23 8 22 1 24 11 23 1 25 14 24 1 26 16 25 1 27 17 26 1 28 17 27 1 29 17 28 1 @MOLECULE FDBF00268 28 29 0 0 0 SMALL GASTEIGER @ATOM 1 N -2.5840 -1.2220 -0.3380 N.ar 1 UNK -0.2489 2 N1 -3.1060 -2.1000 0.5130 N.ar 1 UNK -0.1583 3 C -4.2080 -1.4420 0.8770 C.ar 1 UNK 0.1379 4 N2 -4.3880 -0.2180 0.3000 N.ar 1 UNK -0.2228 5 C1 -3.3300 -0.1120 -0.4700 C.ar 1 UNK 0.1144 6 C2 -0.0450 -1.0410 -0.2310 C.3 1 UNK 0.1102 7 O -0.0390 -1.7460 1.0350 O.3 1 UNK -0.3823 8 C3 1.2620 -1.5090 -0.9710 C.3 1 UNK -0.0300 9 F 0.1200 0.8120 -2.3580 F 1 UNK -0.2050 10 C4 0.0700 1.2990 -1.1100 C.ar 1 UNK 0.1320 11 C5 -0.0120 0.4350 -0.0180 C.ar 1 UNK 0.0207 12 C6 -0.0650 0.9510 1.2770 C.ar 1 UNK -0.0503 13 C7 -0.0350 2.3310 1.4800 C.ar 1 UNK -0.0259 14 C8 0.0470 3.1950 0.3870 C.ar 1 UNK 0.1261 15 F1 0.0740 4.5190 0.5820 F 1 UNK -0.2054 16 C9 0.1000 2.6790 -0.9080 C.ar 1 UNK 0.0092 17 C10 -1.3190 -1.5230 -1.0140 C.3 1 UNK 0.0760 18 H -4.8824 -1.8339 1.5527 H 1 UNK 0.1065 19 H1 -3.1076 0.6922 -1.0773 H 1 UNK 0.1044 20 H2 -0.0608 -2.7021 0.8728 H 1 UNK 0.2107 21 H3 1.3257 -1.0247 -1.9230 H 1 UNK 0.0261 22 H4 1.2321 -2.5693 -1.1115 H 1 UNK 0.0261 23 H5 2.1172 -1.2513 -0.3818 H 1 UNK 0.0261 24 H6 -0.1264 0.3119 2.0849 H 1 UNK 0.0623 25 H7 -0.0734 2.7128 2.4380 H 1 UNK 0.0646 26 H8 0.1614 3.3178 -1.7162 H 1 UNK 0.0675 27 H9 -1.3268 -1.0444 -1.9709 H 1 UNK 0.0541 28 H10 -1.2529 -2.5885 -1.0865 H 1 UNK 0.0541 @BOND 1 9 10 1 2 10 16 ar 3 10 11 ar 4 17 1 1 5 17 6 1 6 8 6 1 7 16 14 ar 8 5 1 ar 9 5 4 ar 10 1 2 ar 11 6 11 1 12 6 7 1 13 11 12 ar 14 4 3 ar 15 14 15 1 16 14 13 ar 17 2 3 ar 18 12 13 ar 19 3 18 1 20 5 19 1 21 7 20 1 22 8 21 1 23 8 22 1 24 8 23 1 25 12 24 1 26 13 25 1 27 16 26 1 28 17 27 1 29 17 28 1 @MOLECULE FDBF00269 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 F 0.1200 0.8120 -2.3580 F 1 UNK -0.2054 2 C 0.0700 1.2990 -1.1100 C.ar 1 UNK 0.1261 3 C1 -0.0120 0.4350 -0.0180 C.ar 1 UNK -0.0263 4 C2 -0.0650 0.9510 1.2770 C.ar 1 UNK -0.0563 5 C3 -0.0350 2.3310 1.4800 C.ar 1 UNK -0.0263 6 C4 0.0470 3.1950 0.3870 C.ar 1 UNK 0.1261 7 F1 0.0740 4.5190 0.5820 F 1 UNK -0.2054 8 C5 0.1000 2.6790 -0.9080 C.ar 1 UNK 0.0088 9 H -0.0335 -0.5858 -0.1681 H 1 UNK 0.0646 10 H1 -0.1264 0.3119 2.0849 H 1 UNK 0.0619 11 H2 -0.0734 2.7128 2.4380 H 1 UNK 0.0646 12 H3 0.1614 3.3178 -1.7162 H 1 UNK 0.0675 @BOND 1 1 2 1 2 2 3 ar 3 2 8 ar 4 3 4 ar 5 4 5 ar 6 5 6 ar 7 6 7 1 8 6 8 ar 9 3 9 1 10 4 10 1 11 5 11 1 12 8 12 1 @MOLECULE FDBF00270 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 N 2.5380 -1.2650 -0.2990 N.ar 1 UNK -0.2655 2 N1 3.1930 -0.1260 -0.5080 N.ar 1 UNK -0.1611 3 C 4.2580 -0.3220 0.2730 C.ar 1 UNK 0.1377 4 N2 4.2910 -1.5100 0.9460 N.ar 1 UNK -0.2231 5 C1 3.1780 -2.0850 0.5560 C.ar 1 UNK 0.1113 6 H 1.6776 -1.4848 -0.7240 H 1 UNK 0.1900 7 H1 5.0091 0.3801 0.3625 H 1 UNK 0.1065 8 H2 2.8467 -3.0152 0.8560 H 1 UNK 0.1041 @BOND 1 1 2 ar 2 1 5 ar 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 1 6 1 7 3 7 1 8 5 8 1 @MOLECULE FDBF00271 28 28 0 0 0 SMALL GASTEIGER @ATOM 1 N -0.5870 3.5640 0.1760 N.4 1 UNK 0.2210 2 O -4.0580 -0.0460 -0.2170 O.3 1 UNK -0.4617 3 C -3.1260 -0.7140 0.5070 C.2 1 UNK 0.3350 4 O1 -3.2710 -1.7490 1.1390 O.2 1 UNK -0.2453 5 C1 -1.8560 0.0130 0.4240 C.2 1 UNK 0.0380 6 C2 -1.8970 1.5030 0.2710 C.3 1 UNK 0.0219 7 C3 -0.5540 2.1680 0.6190 C.3 1 UNK -0.0198 8 C4 0.6180 1.4050 -0.0260 C.3 1 UNK -0.0060 9 C5 0.6390 -0.0680 0.4300 C.3 1 UNK -0.0289 10 C6 -0.7240 -0.6990 0.5080 C.2 1 UNK -0.0737 11 C7 -5.3620 -0.6370 -0.2330 C.3 1 UNK 0.0900 12 C8 -6.2810 0.2200 -1.0770 C.3 1 UNK -0.0306 13 H 0.3000 4.0137 0.4026 H 1 UNK 0.1997 14 H1 -1.3468 4.0530 0.6493 H 1 UNK 0.1997 15 H2 -0.7372 3.5973 -0.8323 H 1 UNK 0.1997 16 H3 -2.6521 1.8940 0.9205 H 1 UNK 0.0370 17 H4 -2.1105 1.7188 -0.7550 H 1 UNK 0.0370 18 H5 -0.4037 2.1398 1.6780 H 1 UNK 0.0853 19 H6 0.5143 1.4399 -1.0904 H 1 UNK 0.0323 20 H7 1.5335 1.8681 0.2779 H 1 UNK 0.0323 21 H8 1.0882 -0.1144 1.4000 H 1 UNK 0.0309 22 H9 1.1934 -0.6137 -0.3047 H 1 UNK 0.0309 23 H10 -0.7901 -1.7215 0.6312 H 1 UNK 0.0577 24 H11 -5.3050 -1.6206 -0.6504 H 1 UNK 0.0695 25 H12 -5.7424 -0.7006 0.7651 H 1 UNK 0.0695 26 H13 -5.8966 0.2806 -2.0737 H 1 UNK 0.0262 27 H14 -6.3386 1.2023 -0.6566 H 1 UNK 0.0262 28 H15 -7.2575 -0.2171 -1.0973 H 1 UNK 0.0262 @BOND 1 12 11 1 2 11 2 1 3 2 3 1 4 8 9 1 5 8 7 1 6 1 7 1 7 6 5 1 8 6 7 1 9 5 3 1 10 5 10 2 11 9 10 1 12 3 4 2 13 1 13 1 14 1 14 1 15 1 15 1 16 6 16 1 17 6 17 1 18 7 18 1 19 8 19 1 20 8 20 1 21 9 21 1 22 9 22 1 23 10 23 1 24 11 24 1 25 11 25 1 26 12 26 1 27 12 27 1 28 12 28 1 @MOLECULE FDBF00272 18 17 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.4390 -0.8050 -0.4960 O.3 1 UNK -0.3918 2 C 2.0870 -1.8970 0.1370 C.3 1 UNK 0.0548 3 C1 3.4320 -1.4100 0.6880 C.3 1 UNK -0.0297 4 C2 4.1990 -2.5160 1.4020 C.3 1 UNK -0.0629 5 C3 2.2940 -3.0350 -0.8700 C.3 1 UNK -0.0297 6 C4 0.9860 -3.5570 -1.4500 C.3 1 UNK -0.0629 7 H 0.5848 -1.0974 -0.8506 H 1 UNK 0.2098 8 H1 1.4866 -2.2701 0.9402 H 1 UNK 0.0593 9 H2 3.2524 -0.6138 1.3799 H 1 UNK 0.0287 10 H3 4.0254 -1.0820 -0.1398 H 1 UNK 0.0287 11 H4 3.6278 -2.8645 2.2370 H 1 UNK 0.0231 12 H5 5.1374 -2.1343 1.7463 H 1 UNK 0.0231 13 H6 4.3705 -3.3260 0.7242 H 1 UNK 0.0231 14 H7 2.9037 -2.6747 -1.6721 H 1 UNK 0.0287 15 H8 2.7604 -3.8447 -0.3488 H 1 UNK 0.0287 16 H9 0.4916 -2.7699 -1.9800 H 1 UNK 0.0231 17 H10 0.3568 -3.9028 -0.6566 H 1 UNK 0.0231 18 H11 1.1906 -4.3651 -2.1209 H 1 UNK 0.0231 @BOND 1 6 5 1 2 5 2 1 3 1 2 1 4 2 3 1 5 3 4 1 6 1 7 1 7 2 8 1 8 3 9 1 9 3 10 1 10 4 11 1 11 4 12 1 12 4 13 1 13 5 14 1 14 5 15 1 15 6 16 1 16 6 17 1 17 6 18 1 @MOLECULE FDBF00273 21 21 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.7880 -3.2840 -2.0480 O.3 1 UNK -0.3460 2 C 3.4600 -1.9780 -1.5480 C.3 1 UNK 0.1826 3 C1 1.9480 -1.8610 -1.2760 C.3 1 UNK 0.1058 4 O1 1.2230 -2.0370 -2.4970 O.3 1 UNK -0.3868 5 C2 1.5340 -2.9370 -0.2510 C.3 1 UNK -0.0198 6 C3 1.9650 -4.3200 -0.7800 C.3 1 UNK -0.0243 7 C4 3.4770 -4.2990 -1.0820 C.3 1 UNK 0.0591 8 C5 3.9050 -5.6720 -1.6310 C.3 1 UNK -0.0386 9 O2 4.1730 -1.6990 -0.3380 O.3 1 UNK -0.3649 10 H 3.7436 -1.2682 -2.2968 H 1 UNK 0.0934 11 H1 1.7250 -0.8919 -0.8810 H 1 UNK 0.0644 12 H2 1.4174 -2.9132 -2.8650 H 1 UNK 0.2100 13 H3 0.4724 -2.9177 -0.1184 H 1 UNK 0.0292 14 H4 2.0068 -2.7441 0.6893 H 1 UNK 0.0292 15 H5 1.7580 -5.0660 -0.0414 H 1 UNK 0.0291 16 H6 1.4231 -4.5476 -1.6741 H 1 UNK 0.0291 17 H7 4.0046 -4.0836 -0.1764 H 1 UNK 0.0594 18 H8 3.3714 -5.8765 -2.5357 H 1 UNK 0.0255 19 H9 3.6849 -6.4296 -0.9081 H 1 UNK 0.0255 20 H10 4.9561 -5.6643 -1.8308 H 1 UNK 0.0255 21 H11 3.9180 -2.3410 0.3429 H 1 UNK 0.2126 @BOND 1 4 3 1 2 1 2 1 3 1 7 1 4 8 7 1 5 2 3 1 6 2 9 1 7 3 5 1 8 7 6 1 9 6 5 1 10 2 10 1 11 3 11 1 12 4 12 1 13 5 13 1 14 5 14 1 15 6 15 1 16 6 16 1 17 7 17 1 18 8 18 1 19 8 19 1 20 8 20 1 21 9 21 1 @MOLECULE FDBF00274 24 24 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.9040 0.7820 -0.9530 O.3 1 UNK -0.3670 2 O1 1.8560 1.2840 0.0150 O.3 1 UNK -0.3460 3 C 3.2570 1.5800 0.0440 C.3 1 UNK 0.1569 4 C1 3.4690 3.0880 -0.2050 C.3 1 UNK 0.0032 5 C2 2.7790 3.9050 0.9040 C.3 1 UNK -0.0108 6 C3 1.2920 3.4820 0.9520 C.3 1 UNK 0.0839 7 O2 0.6130 4.1040 2.0480 O.3 1 UNK -0.3890 8 C4 1.1760 1.9480 1.0880 C.3 1 UNK 0.0849 9 C5 -0.3090 1.5420 1.0660 C.3 1 UNK -0.0361 10 C6 3.4750 3.5980 2.2480 C.3 1 UNK -0.0598 11 H 4.8559 0.9686 -0.9489 H 1 UNK 0.2125 12 H1 3.6800 1.3481 0.9991 H 1 UNK 0.0907 13 H2 3.0506 3.3532 -1.1534 H 1 UNK 0.0317 14 H3 4.5174 3.3019 -0.1994 H 1 UNK 0.0317 15 H4 2.8449 4.9559 0.7138 H 1 UNK 0.0325 16 H5 0.8344 3.7989 0.0382 H 1 UNK 0.0622 17 H6 1.0205 3.8230 2.8822 H 1 UNK 0.2099 18 H7 1.6275 1.6582 2.0138 H 1 UNK 0.0620 19 H8 -0.7460 1.8381 0.1352 H 1 UNK 0.0255 20 H9 -0.8227 2.0249 1.8708 H 1 UNK 0.0255 21 H10 -0.3903 0.4808 1.1766 H 1 UNK 0.0255 22 H11 3.4154 2.5487 2.4490 H 1 UNK 0.0233 23 H12 2.9897 4.1396 3.0329 H 1 UNK 0.0233 24 H13 4.5021 3.8929 2.1933 H 1 UNK 0.0233 @BOND 1 1 3 1 2 4 3 1 3 4 5 1 4 2 3 1 5 2 8 1 6 5 6 1 7 5 10 1 8 6 8 1 9 6 7 1 10 9 8 1 11 1 11 1 12 3 12 1 13 4 13 1 14 4 14 1 15 5 15 1 16 6 16 1 17 7 17 1 18 8 18 1 19 9 19 1 20 9 20 1 21 9 21 1 22 10 22 1 23 10 23 1 24 10 24 1 @MOLECULE FDBF00275 27 27 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.9310 5.2910 0.5570 O.3 1 UNK -0.3741 2 C 2.3810 6.1560 1.5590 C.3 1 UNK 0.0373 3 O1 1.8560 1.2840 0.0150 O.3 1 UNK -0.3741 4 C1 3.2570 1.5800 0.0440 C.3 1 UNK 0.0508 5 C2 3.4690 3.0880 -0.2050 C.3 1 UNK 0.0020 6 C3 2.7790 3.9050 0.9040 C.3 1 UNK 0.0966 7 C4 1.2920 3.4820 0.9520 C.3 1 UNK 0.1096 8 O2 0.6130 4.1040 2.0480 O.3 1 UNK -0.3864 9 C5 1.1760 1.9480 1.0880 C.3 1 UNK 0.0844 10 C6 -0.3090 1.5420 1.0660 C.3 1 UNK -0.0362 11 C7 3.4750 3.5980 2.2480 C.3 1 UNK -0.0332 12 H 2.5146 7.1754 1.2626 H 1 UNK 0.0524 13 H1 2.8810 5.9868 2.4898 H 1 UNK 0.0524 14 H2 1.3369 5.9515 1.6726 H 1 UNK 0.0524 15 H3 3.6575 1.3166 1.0006 H 1 UNK 0.0561 16 H4 3.7561 1.0189 -0.7182 H 1 UNK 0.0561 17 H5 3.0506 3.3532 -1.1534 H 1 UNK 0.0316 18 H6 4.5174 3.3019 -0.1994 H 1 UNK 0.0316 19 H7 0.8344 3.7989 0.0382 H 1 UNK 0.0648 20 H8 1.0205 3.8230 2.8822 H 1 UNK 0.2100 21 H9 1.6275 1.6582 2.0138 H 1 UNK 0.0620 22 H10 -0.7460 1.8381 0.1352 H 1 UNK 0.0255 23 H11 -0.8227 2.0249 1.8708 H 1 UNK 0.0255 24 H12 -0.3903 0.4808 1.1766 H 1 UNK 0.0255 25 H13 4.5009 3.8972 2.1949 H 1 UNK 0.0258 26 H14 3.4195 2.5481 2.4467 H 1 UNK 0.0258 27 H15 2.9868 4.1360 3.0336 H 1 UNK 0.0258 @BOND 1 5 4 1 2 5 6 1 3 3 4 1 4 3 9 1 5 1 6 1 6 1 2 1 7 6 7 1 8 6 11 1 9 7 9 1 10 7 8 1 11 10 9 1 12 2 12 1 13 2 13 1 14 2 14 1 15 4 15 1 16 4 16 1 17 5 17 1 18 5 18 1 19 7 19 1 20 8 20 1 21 9 21 1 22 10 22 1 23 10 23 1 24 10 24 1 25 11 25 1 26 11 26 1 27 11 27 1 @MOLECULE FDBF00276 29 29 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.7880 -3.2840 -2.0480 O.3 1 UNK -0.3739 2 C 3.4600 -1.9780 -1.5480 C.3 1 UNK 0.0792 3 C1 1.9480 -1.8610 -1.2760 C.3 1 UNK 0.1208 4 O1 1.2230 -2.0370 -2.4970 O.3 1 UNK -0.3839 5 C2 1.5340 -2.9370 -0.2510 C.3 1 UNK 0.0097 6 C3 1.9650 -4.3200 -0.7800 C.3 1 UNK 0.0188 7 C4 3.4770 -4.2990 -1.0820 C.3 1 UNK 0.0612 8 C5 3.9050 -5.6720 -1.6310 C.3 1 UNK -0.0385 9 N 0.0820 -2.8980 -0.0060 N.4 1 UNK 0.2350 10 C6 -0.2980 -3.9060 0.9960 C.3 1 UNK -0.0430 11 C7 -0.3180 -1.5760 0.4990 C.3 1 UNK -0.0430 12 H 3.7442 -1.2434 -2.2722 H 1 UNK 0.0588 13 H1 3.9871 -1.8193 -0.6305 H 1 UNK 0.0588 14 H2 1.7250 -0.8919 -0.8810 H 1 UNK 0.0673 15 H3 1.4174 -2.9132 -2.8650 H 1 UNK 0.2101 16 H4 2.0201 -2.7452 0.6827 H 1 UNK 0.0878 17 H5 1.7580 -5.0660 -0.0414 H 1 UNK 0.0346 18 H6 1.4231 -4.5476 -1.6741 H 1 UNK 0.0346 19 H7 4.0046 -4.0836 -0.1764 H 1 UNK 0.0595 20 H8 3.3714 -5.8765 -2.5357 H 1 UNK 0.0255 21 H9 3.6849 -6.4296 -0.9081 H 1 UNK 0.0255 22 H10 4.9561 -5.6643 -1.8308 H 1 UNK 0.0255 23 H11 -0.3875 -3.0911 -0.8907 H 1 UNK 0.2031 24 H12 0.1989 -3.6955 1.9199 H 1 UNK 0.0778 25 H13 -0.0123 -4.8776 0.6506 H 1 UNK 0.0778 26 H14 -1.3570 -3.8781 1.1462 H 1 UNK 0.0778 27 H15 0.1794 -1.3830 1.4265 H 1 UNK 0.0778 28 H16 -1.3769 -1.5580 0.6517 H 1 UNK 0.0778 29 H17 -0.0476 -0.8252 -0.2137 H 1 UNK 0.0778 @BOND 1 4 3 1 2 1 2 1 3 1 7 1 4 8 7 1 5 2 3 1 6 3 5 1 7 7 6 1 8 6 5 1 9 5 9 1 10 9 11 1 11 9 10 1 12 2 12 1 13 2 13 1 14 3 14 1 15 4 15 1 16 5 16 1 17 6 17 1 18 6 18 1 19 7 19 1 20 8 20 1 21 8 21 1 22 8 22 1 23 9 23 1 24 10 24 1 25 10 25 1 26 10 26 1 27 11 27 1 28 11 28 1 29 11 29 1 @MOLECULE FDBF00277 20 20 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.7880 -3.2840 -2.0480 O.3 1 UNK -0.3743 2 C 3.4600 -1.9780 -1.5480 C.3 1 UNK 0.0739 3 C1 1.9480 -1.8610 -1.2760 C.3 1 UNK 0.0786 4 O1 1.2230 -2.0370 -2.4970 O.3 1 UNK -0.3895 5 C2 1.5340 -2.9370 -0.2510 C.3 1 UNK -0.0224 6 C3 1.9650 -4.3200 -0.7800 C.3 1 UNK -0.0245 7 C4 3.4770 -4.2990 -1.0820 C.3 1 UNK 0.0561 8 C5 3.9050 -5.6720 -1.6310 C.3 1 UNK -0.0387 9 H 3.7442 -1.2434 -2.2722 H 1 UNK 0.0586 10 H1 3.9871 -1.8193 -0.6305 H 1 UNK 0.0586 11 H2 1.7250 -0.8919 -0.8810 H 1 UNK 0.0616 12 H3 1.4174 -2.9132 -2.8650 H 1 UNK 0.2099 13 H4 0.4724 -2.9177 -0.1184 H 1 UNK 0.0292 14 H5 2.0068 -2.7441 0.6893 H 1 UNK 0.0292 15 H6 1.4243 -4.5450 -1.6755 H 1 UNK 0.0291 16 H7 1.7560 -5.0676 -0.0435 H 1 UNK 0.0291 17 H8 4.0046 -4.0836 -0.1764 H 1 UNK 0.0593 18 H9 3.3714 -5.8765 -2.5357 H 1 UNK 0.0254 19 H10 3.6849 -6.4296 -0.9081 H 1 UNK 0.0254 20 H11 4.9561 -5.6643 -1.8308 H 1 UNK 0.0254 @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 6 7 1 8 7 8 1 9 2 9 1 10 2 10 1 11 3 11 1 12 4 12 1 13 5 13 1 14 5 14 1 15 6 15 1 16 6 16 1 17 7 17 1 18 8 18 1 19 8 19 1 20 8 20 1 @MOLECULE FDBF00278 23 23 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.8560 1.2840 0.0150 O.3 1 UNK -0.3743 2 C 3.2570 1.5800 0.0440 C.3 1 UNK 0.0484 3 C1 3.4690 3.0880 -0.2050 C.3 1 UNK -0.0244 4 C2 2.7790 3.9050 0.9040 C.3 1 UNK -0.0133 5 C3 1.2920 3.4820 0.9520 C.3 1 UNK 0.0837 6 O1 0.6130 4.1040 2.0480 O.3 1 UNK -0.3890 7 C4 1.1760 1.9480 1.0880 C.3 1 UNK 0.0819 8 C5 -0.3090 1.5420 1.0660 C.3 1 UNK -0.0362 9 C6 3.4750 3.5980 2.2480 C.3 1 UNK -0.0599 10 H 3.7560 1.0190 -0.7183 H 1 UNK 0.0560 11 H1 3.6576 1.3165 1.0005 H 1 UNK 0.0560 12 H2 3.0506 3.3532 -1.1534 H 1 UNK 0.0291 13 H3 4.5174 3.3019 -0.1994 H 1 UNK 0.0291 14 H4 2.8449 4.9559 0.7138 H 1 UNK 0.0324 15 H5 0.8344 3.7989 0.0382 H 1 UNK 0.0622 16 H6 1.0205 3.8230 2.8822 H 1 UNK 0.2099 17 H7 1.6275 1.6582 2.0138 H 1 UNK 0.0619 18 H8 -0.7460 1.8381 0.1352 H 1 UNK 0.0255 19 H9 -0.8227 2.0249 1.8708 H 1 UNK 0.0255 20 H10 -0.3903 0.4808 1.1766 H 1 UNK 0.0255 21 H11 3.4154 2.5487 2.4490 H 1 UNK 0.0233 22 H12 2.9897 4.1396 3.0329 H 1 UNK 0.0233 23 H13 4.5021 3.8929 2.1933 H 1 UNK 0.0233 @BOND 1 1 2 1 2 1 7 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 2 10 1 11 2 11 1 12 3 12 1 13 3 13 1 14 4 14 1 15 5 15 1 16 6 16 1 17 7 17 1 18 8 18 1 19 8 19 1 20 8 20 1 21 9 21 1 22 9 22 1 23 9 23 1 @MOLECULE FDBF00279 16 16 0 0 0 SMALL GASTEIGER @ATOM 1 S 3.0070 -1.0820 1.3270 S.3 1 UNK -0.0684 2 O 1.9440 -0.2150 1.7990 O.3 1 UNK -0.2765 3 O1 3.4090 -2.2200 2.1310 O.3 1 UNK -0.2765 4 C 4.4410 -0.0970 0.9990 C.ar 1 UNK 0.0806 5 C1 5.6810 -0.7110 0.8120 C.ar 1 UNK -0.0373 6 C2 6.8160 0.0500 0.5190 C.ar 1 UNK -0.0600 7 C3 6.7090 1.4420 0.4110 C.ar 1 UNK -0.0616 8 C4 5.4640 2.0530 0.5980 C.ar 1 UNK -0.0600 9 C5 4.3300 1.2910 0.8860 C.ar 1 UNK -0.0373 10 H 1.7944 0.4938 1.1539 H 1 UNK 0.2421 11 H1 4.1251 -2.6962 1.6822 H 1 UNK 0.2421 12 H2 5.7602 -1.7369 0.8909 H 1 UNK 0.0636 13 H3 7.7288 -0.4118 0.3829 H 1 UNK 0.0618 14 H4 7.5414 2.0126 0.1953 H 1 UNK 0.0618 15 H5 5.3831 3.0790 0.5221 H 1 UNK 0.0618 16 H6 3.4150 1.7506 1.0147 H 1 UNK 0.0636 @BOND 1 7 6 ar 2 7 8 ar 3 6 5 ar 4 8 9 ar 5 5 4 ar 6 9 4 ar 7 4 1 1 8 1 2 1 9 1 3 1 10 2 10 1 11 3 11 1 12 5 12 1 13 6 13 1 14 7 14 1 15 8 15 1 16 9 16 1 @MOLECULE FDBF00280 33 34 0 0 0 SMALL GASTEIGER @ATOM 1 S 3.0070 -1.0820 1.3270 S.O2 1 UNK 0.0612 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 -0.1665 5 C 2.4600 -0.4910 -1.1210 C.3 1 UNK 0.0608 6 C1 1.1150 0.2240 -0.8750 C.3 1 UNK -0.0174 7 N1 -0.0010 -0.7370 -0.8900 N.4 1 UNK 0.2350 8 C2 0.1950 -1.8170 0.0910 C.3 1 UNK -0.0174 9 C3 1.5280 -2.5520 -0.1630 C.3 1 UNK 0.0608 10 C4 -0.2220 -1.2760 -2.2410 C.3 1 UNK -0.0430 11 C5 4.4410 -0.0970 0.9990 C.ar 1 UNK 0.1055 12 C6 5.6810 -0.7110 0.8120 C.ar 1 UNK -0.0353 13 C7 6.8160 0.0500 0.5190 C.ar 1 UNK -0.0599 14 C8 6.7090 1.4420 0.4110 C.ar 1 UNK -0.0616 15 C9 5.4640 2.0530 0.5980 C.ar 1 UNK -0.0599 16 C10 4.3300 1.2910 0.8860 C.ar 1 UNK -0.0353 17 H 3.2556 0.2136 -0.9969 H 1 UNK 0.0497 18 H1 2.4518 -0.8868 -2.1151 H 1 UNK 0.0497 19 H2 0.9601 0.9529 -1.6428 H 1 UNK 0.0827 20 H3 1.1484 0.6945 0.0854 H 1 UNK 0.0827 21 H4 -0.8418 -0.2290 -0.6156 H 1 UNK 0.2031 22 H5 -0.6117 -2.5153 0.0100 H 1 UNK 0.0827 23 H6 0.2202 -1.3895 1.0716 H 1 UNK 0.0827 24 H7 1.6843 -3.2705 0.6144 H 1 UNK 0.0497 25 H8 1.4731 -3.0345 -1.1164 H 1 UNK 0.0497 26 H9 0.6465 -1.8157 -2.5561 H 1 UNK 0.0778 27 H10 -0.4074 -0.4705 -2.9205 H 1 UNK 0.0778 28 H11 -1.0658 -1.9338 -2.2289 H 1 UNK 0.0778 29 H12 5.7602 -1.7369 0.8909 H 1 UNK 0.0637 30 H13 7.7288 -0.4118 0.3829 H 1 UNK 0.0618 31 H14 7.5414 2.0126 0.1953 H 1 UNK 0.0618 32 H15 5.3831 3.0790 0.5221 H 1 UNK 0.0618 33 H16 3.4150 1.7506 1.0147 H 1 UNK 0.0637 @BOND 1 10 7 1 2 5 6 1 3 5 4 1 4 7 6 1 5 7 8 1 6 4 9 1 7 4 1 1 8 9 8 1 9 14 13 ar 10 14 15 ar 11 13 12 ar 12 15 16 ar 13 12 11 ar 14 16 11 ar 15 11 1 1 16 1 2 2 17 1 3 2 18 5 17 1 19 5 18 1 20 6 19 1 21 6 20 1 22 7 21 1 23 8 22 1 24 8 23 1 25 9 24 1 26 9 25 1 27 10 26 1 28 10 27 1 29 10 28 1 30 12 29 1 31 13 30 1 32 14 31 1 33 15 32 1 34 16 33 1 @MOLECULE FDBF00281 19 19 0 0 0 SMALL GASTEIGER @ATOM 1 O 7.8390 2.2100 0.1210 O.3 1 UNK -0.4922 2 C 4.4410 -0.0970 0.9990 C.ar 1 UNK -0.0615 3 C1 5.6810 -0.7110 0.8120 C.ar 1 UNK -0.0583 4 C2 6.8160 0.0500 0.5190 C.ar 1 UNK -0.0199 5 C3 6.7090 1.4420 0.4110 C.ar 1 UNK 0.1205 6 C4 5.4640 2.0530 0.5980 C.ar 1 UNK -0.0199 7 C5 4.3300 1.2910 0.8860 C.ar 1 UNK -0.0583 8 C6 7.5830 3.5630 -0.2810 C.3 1 UNK 0.0868 9 C7 6.9670 3.5910 -1.6940 C.3 1 UNK -0.0307 10 H 3.6093 -0.6666 1.2199 H 1 UNK 0.0618 11 H1 5.7602 -1.7369 0.8909 H 1 UNK 0.0619 12 H2 7.7288 -0.4118 0.3829 H 1 UNK 0.0654 13 H3 5.3831 3.0790 0.5221 H 1 UNK 0.0654 14 H4 3.4150 1.7506 1.0147 H 1 UNK 0.0619 15 H5 6.9024 4.0144 0.4103 H 1 UNK 0.0694 16 H6 8.5057 4.1047 -0.2915 H 1 UNK 0.0694 17 H7 6.0433 3.0509 -1.6912 H 1 UNK 0.0262 18 H8 7.6437 3.1366 -2.3872 H 1 UNK 0.0262 19 H9 6.7864 4.6049 -1.9843 H 1 UNK 0.0262 @BOND 1 9 8 1 2 8 1 1 3 1 5 1 4 5 4 ar 5 5 6 ar 6 4 3 ar 7 6 7 ar 8 3 2 ar 9 7 2 ar 10 2 10 1 11 3 11 1 12 4 12 1 13 6 13 1 14 7 14 1 15 8 15 1 16 8 16 1 17 9 17 1 18 9 18 1 19 9 19 1 @MOLECULE FDBF00282 23 23 0 0 0 SMALL GASTEIGER @ATOM 1 O 7.8390 2.2100 0.1210 O.3 1 UNK -0.4922 2 S 3.0070 -1.0820 1.3270 S.3 1 UNK -0.0684 3 O1 1.9440 -0.2150 1.7990 O.3 1 UNK -0.2765 4 O2 3.4090 -2.2200 2.1310 O.3 1 UNK -0.2765 5 C 4.4410 -0.0970 0.9990 C.ar 1 UNK 0.0808 6 C1 5.6810 -0.7110 0.8120 C.ar 1 UNK -0.0338 7 C2 6.8160 0.0500 0.5190 C.ar 1 UNK -0.0182 8 C3 6.7090 1.4420 0.4110 C.ar 1 UNK 0.1206 9 C4 5.4640 2.0530 0.5980 C.ar 1 UNK -0.0182 10 C5 4.3300 1.2910 0.8860 C.ar 1 UNK -0.0338 11 C6 7.5830 3.5630 -0.2810 C.3 1 UNK 0.0868 12 C7 6.9670 3.5910 -1.6940 C.3 1 UNK -0.0307 13 H 1.7944 0.4938 1.1539 H 1 UNK 0.2421 14 H1 4.1251 -2.6962 1.6822 H 1 UNK 0.2421 15 H2 5.7602 -1.7369 0.8909 H 1 UNK 0.0638 16 H3 7.7288 -0.4118 0.3829 H 1 UNK 0.0655 17 H4 5.3831 3.0790 0.5221 H 1 UNK 0.0655 18 H5 3.4150 1.7506 1.0147 H 1 UNK 0.0638 19 H6 6.9024 4.0144 0.4103 H 1 UNK 0.0694 20 H7 8.5057 4.1047 -0.2915 H 1 UNK 0.0694 21 H8 6.0433 3.0509 -1.6912 H 1 UNK 0.0262 22 H9 7.6437 3.1366 -2.3872 H 1 UNK 0.0262 23 H10 6.7864 4.6049 -1.9843 H 1 UNK 0.0262 @BOND 1 12 11 1 2 11 1 1 3 1 8 1 4 8 7 ar 5 8 9 ar 6 7 6 ar 7 9 10 ar 8 6 5 ar 9 10 5 ar 10 5 2 1 11 2 3 1 12 2 4 1 13 3 13 1 14 4 14 1 15 6 15 1 16 7 16 1 17 9 17 1 18 10 18 1 19 11 19 1 20 11 20 1 21 12 21 1 22 12 22 1 23 12 23 1 @MOLECULE FDBF00283 5 4 0 0 0 SMALL GASTEIGER @ATOM 1 S 3.0070 -1.0820 1.3270 S.O 1 UNK -0.0191 2 O 1.9440 -0.2150 1.7990 O.3 1 UNK -0.2715 3 O1 3.4090 -2.2200 2.1310 O.2 1 UNK -0.1699 4 H 4.1099 -0.3032 1.1639 H 1 UNK 0.2181 5 H1 1.1357 -0.7354 1.9283 H 1 UNK 0.2426 @BOND 1 1 2 1 2 1 3 2 3 1 4 1 4 2 5 1 @MOLECULE FDBF00285 20 20 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.8770 -0.8340 0.5770 C.ar 1 UNK -0.0616 2 C1 -3.2260 -1.4010 1.6730 C.ar 1 UNK -0.0600 3 C2 -2.1790 -2.3010 1.4730 C.ar 1 UNK -0.0393 4 C3 -1.7840 -2.6340 0.1770 C.ar 1 UNK 0.0477 5 C4 -2.4350 -2.0670 -0.9180 C.ar 1 UNK -0.0393 6 C5 -3.4820 -1.1670 -0.7180 C.ar 1 UNK -0.0600 7 S 0.7790 -2.9470 -0.6360 S.O2 1 UNK 0.0403 8 O 1.6160 -4.0730 -1.0080 O.2 1 UNK -0.1555 9 O1 0.5540 -1.8580 -1.5660 O.2 1 UNK -0.1555 10 N -0.7130 -3.5560 -0.0280 N.pl3 1 UNK -0.2209 11 C6 1.4680 -2.2600 0.8530 C.3 1 UNK 0.0736 12 H -4.6512 -0.1679 0.7249 H 1 UNK 0.0618 13 H1 -3.5189 -1.1547 2.6314 H 1 UNK 0.0618 14 H2 -1.6968 -2.7203 2.2834 H 1 UNK 0.0636 15 H3 -2.1423 -2.3132 -1.8765 H 1 UNK 0.0636 16 H4 -3.9641 -0.7478 -1.5285 H 1 UNK 0.0618 17 H5 -0.8244 -4.5134 0.1727 H 1 UNK 0.1733 18 H6 2.4239 -1.8298 0.6382 H 1 UNK 0.0482 19 H7 1.5810 -3.0335 1.5836 H 1 UNK 0.0482 20 H8 0.8136 -1.5035 1.2328 H 1 UNK 0.0482 @BOND 1 9 7 2 2 8 7 2 3 5 6 ar 4 5 4 ar 5 6 1 ar 6 7 10 1 7 7 11 1 8 10 4 1 9 4 3 ar 10 1 2 ar 11 3 2 ar 12 1 12 1 13 2 13 1 14 3 14 1 15 5 15 1 16 6 16 1 17 10 17 1 18 11 18 1 19 11 19 1 20 11 20 1 @MOLECULE FDBF00286 23 23 0 0 0 SMALL GASTEIGER @ATOM 1 C -5.0070 0.1410 0.7940 C.3 1 UNK -0.0397 2 C1 -3.8770 -0.8340 0.5770 C.ar 1 UNK -0.0503 3 C2 -3.2260 -1.4010 1.6730 C.ar 1 UNK -0.0571 4 C3 -2.1790 -2.3010 1.4730 C.ar 1 UNK -0.0391 5 C4 -1.7840 -2.6340 0.1770 C.ar 1 UNK 0.0477 6 C5 -2.4350 -2.0670 -0.9180 C.ar 1 UNK -0.0391 7 C6 -3.4820 -1.1670 -0.7180 C.ar 1 UNK -0.0571 8 S 0.7790 -2.9470 -0.6360 S.O2 1 UNK 0.0403 9 O 1.6160 -4.0730 -1.0080 O.2 1 UNK -0.1555 10 O1 0.5540 -1.8580 -1.5660 O.2 1 UNK -0.1555 11 N -0.7130 -3.5560 -0.0280 N.pl3 1 UNK -0.2209 12 C7 1.4680 -2.2600 0.8530 C.3 1 UNK 0.0736 13 H -5.3819 0.4689 -0.1530 H 1 UNK 0.0278 14 H1 -4.6493 0.9841 1.3473 H 1 UNK 0.0278 15 H2 -5.7914 -0.3383 1.3416 H 1 UNK 0.0278 16 H3 -3.5189 -1.1547 2.6314 H 1 UNK 0.0621 17 H4 -1.6968 -2.7203 2.2834 H 1 UNK 0.0636 18 H5 -2.1423 -2.3132 -1.8765 H 1 UNK 0.0636 19 H6 -3.9641 -0.7478 -1.5285 H 1 UNK 0.0621 20 H7 -0.8244 -4.5134 0.1727 H 1 UNK 0.1733 21 H8 2.4239 -1.8298 0.6382 H 1 UNK 0.0482 22 H9 1.5810 -3.0335 1.5836 H 1 UNK 0.0482 23 H10 0.8136 -1.5035 1.2328 H 1 UNK 0.0482 @BOND 1 10 8 2 2 9 8 2 3 6 7 ar 4 6 5 ar 5 7 2 ar 6 8 11 1 7 8 12 1 8 11 5 1 9 5 4 ar 10 2 1 1 11 2 3 ar 12 4 3 ar 13 1 13 1 14 1 14 1 15 1 15 1 16 3 16 1 17 4 17 1 18 6 18 1 19 7 19 1 20 11 20 1 21 12 21 1 22 12 22 1 23 12 23 1 @MOLECULE FDBF00287 15 14 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.9440 3.1140 -0.1220 C.3 1 UNK -0.0102 2 C1 -1.6380 2.6580 0.5090 C.3 1 UNK 0.0840 3 O -1.0080 1.7310 -0.3650 O.3 1 UNK -0.3898 4 N -3.8290 1.9740 -0.3590 N.4 1 UNK 0.2264 5 C2 -4.8140 2.2980 -1.3910 C.3 1 UNK -0.0448 6 H -3.4294 3.8048 0.5353 H 1 UNK 0.0836 7 H1 -2.7281 3.5828 -1.0593 H 1 UNK 0.0836 8 H2 -0.9978 3.5018 0.6609 H 1 UNK 0.0610 9 H3 -1.8322 2.1940 1.4534 H 1 UNK 0.0610 10 H4 -0.8349 2.1578 -1.2187 H 1 UNK 0.2096 11 H5 -3.2732 1.1750 -0.6641 H 1 UNK 0.2011 12 H6 -4.3191 1.7503 0.5071 H 1 UNK 0.2011 13 H7 -4.3091 2.5343 -2.3043 H 1 UNK 0.0777 14 H8 -5.3959 3.1393 -1.0771 H 1 UNK 0.0777 15 H9 -5.4575 1.4573 -1.5464 H 1 UNK 0.0777 @BOND 1 5 4 1 2 3 2 1 3 4 1 1 4 1 2 1 5 1 6 1 6 1 7 1 7 2 8 1 8 2 9 1 9 3 10 1 10 4 11 1 11 4 12 1 12 5 13 1 13 5 14 1 14 5 15 1 @MOLECULE FDBF00288 24 24 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.6380 2.6580 0.5090 C.3 1 UNK 0.0788 2 S 5.3520 0.3440 0.5880 S.O2 1 UNK 0.0403 3 O 6.7660 0.6530 0.6830 O.2 1 UNK -0.1555 4 O1 4.5910 0.0020 1.7730 O.2 1 UNK -0.1555 5 N 4.5780 1.6010 -0.3000 N.pl3 1 UNK -0.2209 6 C1 5.1940 -1.0000 -0.5680 C.3 1 UNK 0.0736 7 O2 -1.0080 1.7310 -0.3650 O.3 1 UNK -0.4951 8 C2 0.3620 1.7000 -0.3490 C.ar 1 UNK 0.1202 9 C3 1.0650 1.3510 -1.5030 C.ar 1 UNK -0.0182 10 C4 2.4590 1.3190 -1.4860 C.ar 1 UNK -0.0359 11 C5 3.1510 1.6350 -0.3170 C.ar 1 UNK 0.0479 12 C6 2.4480 1.9830 0.8360 C.ar 1 UNK -0.0359 13 C7 1.0530 2.0160 0.8200 C.ar 1 UNK -0.0182 14 H -2.7001 2.5840 0.4019 H 1 UNK 0.0660 15 H1 -1.3230 3.6506 0.2632 H 1 UNK 0.0660 16 H2 -1.3652 2.4372 1.5198 H 1 UNK 0.0660 17 H3 5.1056 2.2777 -0.7827 H 1 UNK 0.1733 18 H4 5.7476 -0.7742 -1.4554 H 1 UNK 0.0482 19 H5 4.1624 -1.1373 -0.8165 H 1 UNK 0.0482 20 H6 5.5770 -1.8966 -0.1271 H 1 UNK 0.0482 21 H7 0.5536 1.1168 -2.3682 H 1 UNK 0.0655 22 H8 2.9791 1.0612 -2.3392 H 1 UNK 0.0638 23 H9 2.9596 2.2162 1.7014 H 1 UNK 0.0638 24 H10 0.5330 2.2742 1.6732 H 1 UNK 0.0655 @BOND 1 9 10 ar 2 9 8 ar 3 10 11 ar 4 6 2 1 5 7 8 1 6 7 1 1 7 8 13 ar 8 11 5 1 9 11 12 ar 10 5 2 1 11 2 3 2 12 2 4 2 13 13 12 ar 14 1 14 1 15 1 15 1 16 1 16 1 17 5 17 1 18 6 18 1 19 6 19 1 20 6 20 1 21 9 21 1 22 10 22 1 23 12 23 1 24 13 24 1 @MOLECULE FDBF00289 17 16 0 0 0 SMALL GASTEIGER @ATOM 1 C -4.4980 1.5800 0.8800 C.3 1 UNK -0.0353 2 C1 -5.0070 0.1410 0.7940 C.3 1 UNK -0.0245 3 C2 -2.9440 3.1140 -0.1220 C.3 1 UNK -0.0434 4 N -3.8290 1.9740 -0.3590 N.4 1 UNK 0.2307 5 C3 -4.8140 2.2980 -1.3910 C.3 1 UNK -0.0434 6 H -5.3265 2.2344 1.0537 H 1 UNK 0.0811 7 H1 -3.7940 1.6452 1.6832 H 1 UNK 0.0811 8 H2 -5.7130 0.0596 -0.0059 H 1 UNK 0.0281 9 H3 -5.4802 -0.1257 1.7159 H 1 UNK 0.0281 10 H4 -4.1841 -0.5181 0.6118 H 1 UNK 0.0281 11 H5 -2.4633 3.3887 -1.0376 H 1 UNK 0.0777 12 H6 -2.2040 2.8464 0.6030 H 1 UNK 0.0777 13 H7 -3.5172 3.9409 0.2420 H 1 UNK 0.0777 14 H8 -3.2650 1.1892 -0.6852 H 1 UNK 0.2028 15 H9 -5.4152 3.1207 -1.0645 H 1 UNK 0.0777 16 H10 -5.4388 1.4475 -1.5673 H 1 UNK 0.0777 17 H11 -4.3084 2.5628 -2.2961 H 1 UNK 0.0777 @BOND 1 5 4 1 2 4 3 1 3 4 1 1 4 2 1 1 5 1 6 1 6 1 7 1 7 2 8 1 8 2 9 1 9 2 10 1 10 3 11 1 11 3 12 1 12 3 13 1 13 4 14 1 14 5 15 1 15 5 16 1 16 5 17 1 @MOLECULE FDBF00290 24 24 0 0 0 SMALL GASTEIGER @ATOM 1 C -4.4980 1.5800 0.8800 C.3 1 UNK -0.0299 2 C1 -5.0070 0.1410 0.7940 C.3 1 UNK 0.0126 3 C2 -3.8770 -0.8340 0.5770 C.ar 1 UNK -0.0423 4 C3 -3.2260 -1.4010 1.6730 C.ar 1 UNK -0.0584 5 C4 -2.1790 -2.3010 1.4730 C.ar 1 UNK -0.0615 6 C5 -1.7840 -2.6340 0.1770 C.ar 1 UNK -0.0617 7 C6 -2.4350 -2.0670 -0.9180 C.ar 1 UNK -0.0615 8 C7 -3.4820 -1.1670 -0.7180 C.ar 1 UNK -0.0584 9 N -3.8290 1.9740 -0.3590 N.4 1 UNK 0.2250 10 C8 -4.8140 2.2980 -1.3910 C.3 1 UNK -0.0449 11 H -5.3265 2.2344 1.0537 H 1 UNK 0.0817 12 H1 -3.7940 1.6452 1.6832 H 1 UNK 0.0817 13 H2 -5.5082 -0.1055 1.7067 H 1 UNK 0.0365 14 H3 -5.6750 0.0708 -0.0389 H 1 UNK 0.0365 15 H4 -3.5189 -1.1547 2.6314 H 1 UNK 0.0620 16 H5 -1.6968 -2.7203 2.2834 H 1 UNK 0.0618 17 H6 -1.0098 -3.3001 0.0287 H 1 UNK 0.0618 18 H7 -2.1423 -2.3132 -1.8765 H 1 UNK 0.0618 19 H8 -3.9641 -0.7478 -1.5285 H 1 UNK 0.0620 20 H9 -3.2474 2.7928 -0.1810 H 1 UNK 0.2011 21 H10 -3.2526 1.1980 -0.6844 H 1 UNK 0.2011 22 H11 -5.4242 3.1117 -1.0587 H 1 UNK 0.0777 23 H12 -5.4300 1.4431 -1.5771 H 1 UNK 0.0777 24 H13 -4.3083 2.5761 -2.2920 H 1 UNK 0.0777 @BOND 1 10 9 1 2 7 8 ar 3 7 6 ar 4 8 3 ar 5 9 1 1 6 6 5 ar 7 3 2 1 8 3 4 ar 9 2 1 1 10 5 4 ar 11 1 11 1 12 1 12 1 13 2 13 1 14 2 14 1 15 4 15 1 16 5 16 1 17 6 17 1 18 7 18 1 19 8 19 1 20 9 20 1 21 9 21 1 22 10 22 1 23 10 23 1 24 10 24 1 @MOLECULE FDBF00291 26 26 0 0 0 SMALL GASTEIGER @ATOM 1 C -4.4980 1.5800 0.8800 C.3 1 UNK -0.0613 2 C1 -5.0070 0.1410 0.7940 C.3 1 UNK -0.0305 3 C2 -3.8770 -0.8340 0.5770 C.ar 1 UNK -0.0475 4 C3 -3.2260 -1.4010 1.6730 C.ar 1 UNK -0.0568 5 C4 -2.1790 -2.3010 1.4730 C.ar 1 UNK -0.0391 6 C5 -1.7840 -2.6340 0.1770 C.ar 1 UNK 0.0477 7 C6 -2.4350 -2.0670 -0.9180 C.ar 1 UNK -0.0391 8 C7 -3.4820 -1.1670 -0.7180 C.ar 1 UNK -0.0568 9 S 0.7790 -2.9470 -0.6360 S.O2 1 UNK 0.0403 10 O 1.6160 -4.0730 -1.0080 O.2 1 UNK -0.1555 11 O1 0.5540 -1.8580 -1.5660 O.2 1 UNK -0.1555 12 N -0.7130 -3.5560 -0.0280 N.pl3 1 UNK -0.2209 13 C8 1.4680 -2.2600 0.8530 C.3 1 UNK 0.0736 14 H -5.3244 2.2420 1.0337 H 1 UNK 0.0233 15 H1 -3.9997 1.8371 -0.0313 H 1 UNK 0.0233 16 H2 -3.8136 1.6680 1.6978 H 1 UNK 0.0233 17 H3 -5.5082 -0.1055 1.7067 H 1 UNK 0.0311 18 H4 -5.6750 0.0708 -0.0389 H 1 UNK 0.0311 19 H5 -3.5189 -1.1547 2.6314 H 1 UNK 0.0621 20 H6 -1.6968 -2.7203 2.2834 H 1 UNK 0.0636 21 H7 -2.1423 -2.3132 -1.8765 H 1 UNK 0.0636 22 H8 -3.9641 -0.7478 -1.5285 H 1 UNK 0.0621 23 H9 -0.8244 -4.5134 0.1727 H 1 UNK 0.1733 24 H10 2.4239 -1.8298 0.6382 H 1 UNK 0.0482 25 H11 1.5810 -3.0335 1.5836 H 1 UNK 0.0482 26 H12 0.8136 -1.5035 1.2328 H 1 UNK 0.0482 @BOND 1 11 9 2 2 10 9 2 3 7 8 ar 4 7 6 ar 5 8 3 ar 6 9 12 1 7 9 13 1 8 12 6 1 9 6 5 ar 10 3 2 1 11 3 4 ar 12 2 1 1 13 5 4 ar 14 1 14 1 15 1 15 1 16 1 16 1 17 2 17 1 18 2 18 1 19 4 19 1 20 5 20 1 21 7 21 1 22 8 22 1 23 12 23 1 24 13 24 1 25 13 25 1 26 13 26 1 @MOLECULE FDBF00292 18 17 0 0 0 SMALL GASTEIGER @ATOM 1 C -4.4980 1.5800 0.8800 C.3 1 UNK -0.0433 2 C1 -2.9440 3.1140 -0.1220 C.3 1 UNK -0.0087 3 O -1.0080 1.7310 -0.3650 O.3 1 UNK -0.3898 4 N -3.8290 1.9740 -0.3590 N.4 1 UNK 0.2325 5 C2 -4.8140 2.2980 -1.3910 C.3 1 UNK -0.0433 6 C3 -1.6380 2.6580 0.5090 C.3 1 UNK 0.0840 7 H -5.1405 0.7460 0.6888 H 1 UNK 0.0777 8 H1 -5.0782 2.4001 1.2484 H 1 UNK 0.0777 9 H2 -3.7649 1.3055 1.6095 H 1 UNK 0.0777 10 H3 -3.4294 3.8048 0.5353 H 1 UNK 0.0837 11 H4 -2.7281 3.5828 -1.0593 H 1 UNK 0.0837 12 H5 -0.1727 1.4328 0.0276 H 1 UNK 0.2096 13 H6 -3.2650 1.1892 -0.6852 H 1 UNK 0.2028 14 H7 -5.4152 3.1207 -1.0645 H 1 UNK 0.0777 15 H8 -5.4388 1.4475 -1.5673 H 1 UNK 0.0777 16 H9 -4.3084 2.5628 -2.2961 H 1 UNK 0.0777 17 H10 -0.9978 3.5018 0.6609 H 1 UNK 0.0610 18 H11 -1.8322 2.1940 1.4534 H 1 UNK 0.0610 @BOND 1 5 4 1 2 3 6 1 3 4 2 1 4 4 1 1 5 2 6 1 6 1 7 1 7 1 8 1 8 1 9 1 9 2 10 1 10 2 11 1 11 3 12 1 12 4 13 1 13 5 14 1 14 5 15 1 15 5 16 1 16 6 17 1 17 6 18 1 @MOLECULE FDBF00293 27 27 0 0 0 SMALL GASTEIGER @ATOM 1 C -4.4980 1.5800 0.8800 C.3 1 UNK -0.0283 2 C1 -5.0070 0.1410 0.7940 C.3 1 UNK 0.0127 3 C2 -2.9440 3.1140 -0.1220 C.3 1 UNK -0.0433 4 C3 -3.8770 -0.8340 0.5770 C.ar 1 UNK -0.0423 5 C4 -3.2260 -1.4010 1.6730 C.ar 1 UNK -0.0584 6 C5 -2.1790 -2.3010 1.4730 C.ar 1 UNK -0.0615 7 C6 -1.7840 -2.6340 0.1770 C.ar 1 UNK -0.0617 8 C7 -2.4350 -2.0670 -0.9180 C.ar 1 UNK -0.0615 9 C8 -3.4820 -1.1670 -0.7180 C.ar 1 UNK -0.0584 10 N -3.8290 1.9740 -0.3590 N.4 1 UNK 0.2311 11 C9 -4.8140 2.2980 -1.3910 C.3 1 UNK -0.0433 12 H -5.3265 2.2344 1.0537 H 1 UNK 0.0817 13 H1 -3.7940 1.6452 1.6832 H 1 UNK 0.0817 14 H2 -5.5082 -0.1055 1.7067 H 1 UNK 0.0365 15 H3 -5.6750 0.0708 -0.0389 H 1 UNK 0.0365 16 H4 -2.4633 3.3887 -1.0376 H 1 UNK 0.0777 17 H5 -2.2040 2.8464 0.6030 H 1 UNK 0.0777 18 H6 -3.5172 3.9409 0.2420 H 1 UNK 0.0777 19 H7 -3.5189 -1.1547 2.6314 H 1 UNK 0.0620 20 H8 -1.6968 -2.7203 2.2834 H 1 UNK 0.0618 21 H9 -1.0098 -3.3001 0.0287 H 1 UNK 0.0618 22 H10 -2.1423 -2.3132 -1.8765 H 1 UNK 0.0618 23 H11 -3.9641 -0.7478 -1.5285 H 1 UNK 0.0620 24 H12 -3.2650 1.1892 -0.6852 H 1 UNK 0.2028 25 H13 -5.4152 3.1207 -1.0645 H 1 UNK 0.0777 26 H14 -5.4388 1.4475 -1.5673 H 1 UNK 0.0777 27 H15 -4.3084 2.5628 -2.2961 H 1 UNK 0.0777 @BOND 1 11 10 1 2 8 9 ar 3 8 7 ar 4 9 4 ar 5 10 3 1 6 10 1 1 7 7 6 ar 8 4 2 1 9 4 5 ar 10 2 1 1 11 6 5 ar 12 1 12 1 13 1 13 1 14 2 14 1 15 2 15 1 16 3 16 1 17 3 17 1 18 3 18 1 19 5 19 1 20 6 20 1 21 7 21 1 22 8 22 1 23 9 23 1 24 10 24 1 25 11 25 1 26 11 26 1 27 11 27 1 @MOLECULE FDBF00294 20 19 0 0 0 SMALL GASTEIGER @ATOM 1 C -4.4980 1.5800 0.8800 C.3 1 UNK -0.0351 2 C1 -5.0070 0.1410 0.7940 C.3 1 UNK -0.0245 3 C2 -2.9440 3.1140 -0.1220 C.3 1 UNK -0.0351 4 N -3.8290 1.9740 -0.3590 N.4 1 UNK 0.2327 5 C3 -4.8140 2.2980 -1.3910 C.3 1 UNK -0.0431 6 C4 -1.6380 2.6580 0.5090 C.3 1 UNK -0.0245 7 H -5.3265 2.2344 1.0537 H 1 UNK 0.0811 8 H1 -3.7940 1.6452 1.6832 H 1 UNK 0.0811 9 H2 -5.7130 0.0596 -0.0059 H 1 UNK 0.0281 10 H3 -5.4802 -0.1257 1.7159 H 1 UNK 0.0281 11 H4 -4.1841 -0.5181 0.6118 H 1 UNK 0.0281 12 H5 -3.4294 3.8048 0.5353 H 1 UNK 0.0811 13 H6 -2.7281 3.5828 -1.0593 H 1 UNK 0.0811 14 H7 -3.2650 1.1892 -0.6852 H 1 UNK 0.2030 15 H8 -5.4152 3.1207 -1.0645 H 1 UNK 0.0777 16 H9 -5.4388 1.4475 -1.5673 H 1 UNK 0.0777 17 H10 -4.3084 2.5628 -2.2961 H 1 UNK 0.0777 18 H11 -1.8409 2.1870 1.4481 H 1 UNK 0.0281 19 H12 -1.0023 3.5045 0.6645 H 1 UNK 0.0281 20 H13 -1.1516 1.9615 -0.1416 H 1 UNK 0.0281 @BOND 1 5 4 1 2 4 3 1 3 4 1 1 4 3 6 1 5 2 1 1 6 1 7 1 7 1 8 1 8 2 9 1 9 2 10 1 10 2 11 1 11 3 12 1 12 3 13 1 13 4 14 1 14 5 15 1 15 5 16 1 16 5 17 1 17 6 18 1 18 6 19 1 19 6 20 1 @MOLECULE FDBF00295 21 20 0 0 0 SMALL GASTEIGER @ATOM 1 C -4.4980 1.5800 0.8800 C.3 1 UNK -0.0350 2 C1 -5.0070 0.1410 0.7940 C.3 1 UNK -0.0245 3 C2 -2.9440 3.1140 -0.1220 C.3 1 UNK -0.0084 4 O -1.0080 1.7310 -0.3650 O.3 1 UNK -0.3898 5 N -3.8290 1.9740 -0.3590 N.4 1 UNK 0.2345 6 C3 -4.8140 2.2980 -1.3910 C.3 1 UNK -0.0430 7 C4 -1.6380 2.6580 0.5090 C.3 1 UNK 0.0841 8 H -5.3265 2.2344 1.0537 H 1 UNK 0.0812 9 H1 -3.7940 1.6452 1.6832 H 1 UNK 0.0812 10 H2 -5.7130 0.0596 -0.0059 H 1 UNK 0.0281 11 H3 -5.4802 -0.1257 1.7159 H 1 UNK 0.0281 12 H4 -4.1841 -0.5181 0.6118 H 1 UNK 0.0281 13 H5 -3.4294 3.8048 0.5353 H 1 UNK 0.0837 14 H6 -2.7281 3.5828 -1.0593 H 1 UNK 0.0837 15 H7 -0.1727 1.4328 0.0276 H 1 UNK 0.2096 16 H8 -3.2650 1.1892 -0.6852 H 1 UNK 0.2031 17 H9 -5.4152 3.1207 -1.0645 H 1 UNK 0.0778 18 H10 -5.4388 1.4475 -1.5673 H 1 UNK 0.0778 19 H11 -4.3084 2.5628 -2.2961 H 1 UNK 0.0778 20 H12 -0.9978 3.5018 0.6609 H 1 UNK 0.0610 21 H13 -1.8322 2.1940 1.4534 H 1 UNK 0.0610 @BOND 1 6 5 1 2 4 7 1 3 5 3 1 4 5 1 1 5 3 7 1 6 2 1 1 7 1 8 1 8 1 9 1 9 2 10 1 10 2 11 1 11 2 12 1 12 3 13 1 13 3 14 1 14 4 15 1 15 5 16 1 16 6 17 1 17 6 18 1 18 6 19 1 19 7 20 1 20 7 21 1 @MOLECULE FDBF00296 20 20 0 0 0 SMALL GASTEIGER @ATOM 1 C -5.0120 -0.2420 -0.6370 C.ar 1 UNK -0.0549 2 C1 -5.0160 -0.5850 0.7150 C.ar 1 UNK -0.0197 3 C2 -6.2270 -0.7670 1.3840 C.ar 1 UNK 0.1236 4 C3 -7.4320 -0.6060 0.7020 C.ar 1 UNK 0.0217 5 C4 -7.4280 -0.2630 -0.6500 C.ar 1 UNK 0.1236 6 C5 -6.2170 -0.0810 -1.3200 C.ar 1 UNK -0.0197 7 O -8.5980 -0.1020 -1.3290 O.3 1 UNK -0.4950 8 C6 -9.1430 -1.2570 -1.9640 C.3 1 UNK 0.0788 9 O1 -6.2180 -1.1010 2.7050 O.3 1 UNK -0.4950 10 C7 -4.9430 -1.2470 3.3280 C.3 1 UNK 0.0788 11 H -4.1166 -0.1073 -1.1322 H 1 UNK 0.0620 12 H1 -4.1240 -0.7041 1.2202 H 1 UNK 0.0654 13 H2 -8.3272 -0.7406 1.1975 H 1 UNK 0.0691 14 H3 -6.2135 0.1726 -2.3204 H 1 UNK 0.0654 15 H4 -10.0553 -0.9953 -2.4581 H 1 UNK 0.0660 16 H5 -9.3387 -2.0093 -1.2287 H 1 UNK 0.0660 17 H6 -8.4438 -1.6329 -2.6815 H 1 UNK 0.0660 18 H7 -5.0766 -1.5084 4.3569 H 1 UNK 0.0660 19 H8 -4.4057 -0.3241 3.2614 H 1 UNK 0.0660 20 H9 -4.3903 -2.0180 2.8330 H 1 UNK 0.0660 @BOND 1 8 7 1 2 7 5 1 3 6 5 ar 4 6 1 ar 5 5 4 ar 6 1 2 ar 7 4 3 ar 8 2 3 ar 9 3 9 1 10 9 10 1 11 1 11 1 12 2 12 1 13 4 13 1 14 6 14 1 15 8 15 1 16 8 16 1 17 8 17 1 18 10 18 1 19 10 19 1 20 10 20 1 @MOLECULE FDBF00297 20 20 0 0 0 SMALL GASTEIGER @ATOM 1 O -8.6150 -0.7850 1.3550 O.3 1 UNK -0.4915 2 C -9.1910 0.3610 1.9780 C.3 1 UNK 0.0790 3 C1 -5.0120 -0.2420 -0.6370 C.ar 1 UNK -0.0581 4 C2 -5.0160 -0.5850 0.7150 C.ar 1 UNK -0.0581 5 C3 -6.2270 -0.7670 1.3840 C.ar 1 UNK -0.0163 6 C4 -7.4320 -0.6060 0.7020 C.ar 1 UNK 0.1615 7 C5 -7.4280 -0.2630 -0.6500 C.ar 1 UNK 0.1615 8 C6 -6.2170 -0.0810 -1.3200 C.ar 1 UNK -0.0163 9 O1 -8.5980 -0.1020 -1.3290 O.3 1 UNK -0.4915 10 C7 -9.1430 -1.2570 -1.9640 C.3 1 UNK 0.0790 11 H -10.1101 0.0854 2.4515 H 1 UNK 0.0660 12 H1 -9.3815 1.1109 1.2389 H 1 UNK 0.0660 13 H2 -8.5137 0.7467 2.7111 H 1 UNK 0.0660 14 H3 -4.1166 -0.1073 -1.1322 H 1 UNK 0.0619 15 H4 -4.1240 -0.7041 1.2202 H 1 UNK 0.0619 16 H5 -6.2305 -1.0209 2.3843 H 1 UNK 0.0655 17 H6 -6.2135 0.1726 -2.3204 H 1 UNK 0.0655 18 H7 -10.0553 -0.9953 -2.4581 H 1 UNK 0.0660 19 H8 -9.3387 -2.0093 -1.2287 H 1 UNK 0.0660 20 H9 -8.4438 -1.6329 -2.6815 H 1 UNK 0.0660 @BOND 1 10 9 1 2 9 7 1 3 8 7 ar 4 8 3 ar 5 7 6 ar 6 3 4 ar 7 6 1 1 8 6 5 ar 9 4 5 ar 10 1 2 1 11 2 11 1 12 2 12 1 13 2 13 1 14 3 14 1 15 4 15 1 16 5 16 1 17 8 17 1 18 10 18 1 19 10 19 1 20 10 20 1 @MOLECULE FDBF00298 24 24 0 0 0 SMALL GASTEIGER @ATOM 1 O -8.6150 -0.7850 1.3550 O.3 1 UNK -0.4885 2 C -9.1910 0.3610 1.9780 C.3 1 UNK 0.0791 3 C1 -5.0120 -0.2420 -0.6370 C.ar 1 UNK -0.0546 4 C2 -5.0160 -0.5850 0.7150 C.ar 1 UNK -0.0161 5 C3 -6.2270 -0.7670 1.3840 C.ar 1 UNK 0.1652 6 C4 -7.4320 -0.6060 0.7020 C.ar 1 UNK 0.2035 7 C5 -7.4280 -0.2630 -0.6500 C.ar 1 UNK 0.1652 8 C6 -6.2170 -0.0810 -1.3200 C.ar 1 UNK -0.0161 9 O1 -8.5980 -0.1020 -1.3290 O.3 1 UNK -0.4913 10 C7 -9.1430 -1.2570 -1.9640 C.3 1 UNK 0.0790 11 O2 -6.2180 -1.1010 2.7050 O.3 1 UNK -0.4913 12 C8 -4.9430 -1.2470 3.3280 C.3 1 UNK 0.0790 13 H -10.1101 0.0854 2.4515 H 1 UNK 0.0660 14 H1 -9.3815 1.1109 1.2389 H 1 UNK 0.0660 15 H2 -8.5137 0.7467 2.7111 H 1 UNK 0.0660 16 H3 -4.1166 -0.1073 -1.1322 H 1 UNK 0.0620 17 H4 -4.1240 -0.7041 1.2202 H 1 UNK 0.0655 18 H5 -6.2135 0.1726 -2.3204 H 1 UNK 0.0655 19 H6 -10.0553 -0.9953 -2.4581 H 1 UNK 0.0660 20 H7 -9.3387 -2.0093 -1.2287 H 1 UNK 0.0660 21 H8 -8.4438 -1.6329 -2.6815 H 1 UNK 0.0660 22 H9 -5.0766 -1.5084 4.3569 H 1 UNK 0.0660 23 H10 -4.4057 -0.3241 3.2614 H 1 UNK 0.0660 24 H11 -4.3903 -2.0180 2.8330 H 1 UNK 0.0660 @BOND 1 10 9 1 2 9 7 1 3 8 7 ar 4 8 3 ar 5 7 6 ar 6 3 4 ar 7 6 1 1 8 6 5 ar 9 4 5 ar 10 1 2 1 11 5 11 1 12 11 12 1 13 2 13 1 14 2 14 1 15 2 15 1 16 3 16 1 17 4 17 1 18 8 18 1 19 10 19 1 20 10 20 1 21 10 21 1 22 12 22 1 23 12 23 1 24 12 24 1 @MOLECULE FDBF00299 21 21 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.2470 -0.3440 -0.9890 C.3 1 UNK 0.1058 2 C1 1.9770 -0.6410 -0.1560 C.3 1 UNK 0.1826 3 O 1.9440 -2.0080 0.2810 O.3 1 UNK -0.3460 4 C2 3.0380 -2.2780 1.1670 C.3 1 UNK 0.0591 5 C3 4.4050 -2.0360 0.4900 C.3 1 UNK -0.0243 6 C4 4.2130 -1.5460 -0.9610 C.3 1 UNK -0.0198 7 C5 2.9600 -3.7400 1.6440 C.3 1 UNK -0.0386 8 O1 2.9220 -0.0350 -2.3480 O.3 1 UNK -0.3868 9 O2 0.7920 -0.3530 -0.9070 O.3 1 UNK -0.3649 10 H 3.7216 0.5066 -0.5462 H 1 UNK 0.0644 11 H1 2.0108 -0.0062 0.7047 H 1 UNK 0.0934 12 H2 2.9589 -1.6066 1.9964 H 1 UNK 0.0594 13 H3 4.9451 -1.2958 1.0426 H 1 UNK 0.0291 14 H4 4.9501 -2.9566 0.4741 H 1 UNK 0.0291 15 H5 5.1593 -1.2494 -1.3629 H 1 UNK 0.0292 16 H6 3.8019 -2.3404 -1.5482 H 1 UNK 0.0292 17 H7 3.0408 -4.3948 0.8016 H 1 UNK 0.0255 18 H8 2.0242 -3.9053 2.1358 H 1 UNK 0.0255 19 H9 3.7608 -3.9358 2.3261 H 1 UNK 0.0255 20 H10 2.4908 -0.8003 -2.7594 H 1 UNK 0.2100 21 H11 0.7572 -0.9265 -1.6886 H 1 UNK 0.2126 @BOND 1 8 1 1 2 1 6 1 3 1 2 1 4 6 5 1 5 9 2 1 6 2 3 1 7 3 4 1 8 5 4 1 9 4 7 1 10 1 10 1 11 2 11 1 12 4 12 1 13 5 13 1 14 5 14 1 15 6 15 1 16 6 16 1 17 7 17 1 18 7 18 1 19 7 19 1 20 8 20 1 21 9 21 1 @MOLECULE FDBF00300 29 29 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.2470 -0.3440 -0.9890 C.3 1 UNK 0.1208 2 C1 1.9770 -0.6410 -0.1560 C.3 1 UNK 0.0792 3 O 1.9440 -2.0080 0.2810 O.3 1 UNK -0.3739 4 C2 3.0380 -2.2780 1.1670 C.3 1 UNK 0.0612 5 C3 4.4050 -2.0360 0.4900 C.3 1 UNK 0.0188 6 C4 4.2130 -1.5460 -0.9610 C.3 1 UNK 0.0097 7 C5 2.9600 -3.7400 1.6440 C.3 1 UNK -0.0385 8 O1 2.9220 -0.0350 -2.3480 O.3 1 UNK -0.3839 9 N 5.4970 -1.1940 -1.5940 N.4 1 UNK 0.2350 10 C6 6.3380 -2.3890 -1.7620 C.3 1 UNK -0.0430 11 C7 6.2280 -0.1650 -0.8390 C.3 1 UNK -0.0430 12 H 3.7216 0.5066 -0.5462 H 1 UNK 0.0673 13 H1 1.1133 -0.4469 -0.7571 H 1 UNK 0.0588 14 H2 1.9873 -0.0115 0.7091 H 1 UNK 0.0588 15 H3 2.9589 -1.6066 1.9964 H 1 UNK 0.0595 16 H4 4.9451 -1.2958 1.0426 H 1 UNK 0.0346 17 H5 4.9501 -2.9566 0.4741 H 1 UNK 0.0346 18 H6 3.7896 -2.3499 -1.5261 H 1 UNK 0.0878 19 H7 3.0408 -4.3948 0.8016 H 1 UNK 0.0255 20 H8 2.0242 -3.9053 2.1358 H 1 UNK 0.0255 21 H9 3.7608 -3.9358 2.3261 H 1 UNK 0.0255 22 H10 2.4908 -0.8003 -2.7594 H 1 UNK 0.2101 23 H11 5.2781 -0.8048 -2.5111 H 1 UNK 0.2031 24 H12 6.5697 -2.8000 -0.8016 H 1 UNK 0.0778 25 H13 7.2444 -2.1197 -2.2628 H 1 UNK 0.0778 26 H14 5.8117 -3.1166 -2.3438 H 1 UNK 0.0778 27 H15 6.4739 -0.5421 0.1317 H 1 UNK 0.0778 28 H16 5.6152 0.7063 -0.7384 H 1 UNK 0.0778 29 H17 7.1267 0.0894 -1.3610 H 1 UNK 0.0778 @BOND 1 8 1 1 2 10 9 1 3 9 6 1 4 9 11 1 5 1 6 1 6 1 2 1 7 6 5 1 8 2 3 1 9 3 4 1 10 5 4 1 11 4 7 1 12 1 12 1 13 2 13 1 14 2 14 1 15 4 15 1 16 5 16 1 17 5 17 1 18 6 18 1 19 7 19 1 20 7 20 1 21 7 21 1 22 8 22 1 23 9 23 1 24 10 24 1 25 10 25 1 26 10 26 1 27 11 27 1 28 11 28 1 29 11 29 1 @MOLECULE FDBF00301 20 20 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.2470 -0.3440 -0.9890 C.3 1 UNK 0.0786 2 C1 1.9770 -0.6410 -0.1560 C.3 1 UNK 0.0739 3 O 1.9440 -2.0080 0.2810 O.3 1 UNK -0.3743 4 C2 3.0380 -2.2780 1.1670 C.3 1 UNK 0.0561 5 C3 4.4050 -2.0360 0.4900 C.3 1 UNK -0.0245 6 C4 4.2130 -1.5460 -0.9610 C.3 1 UNK -0.0224 7 C5 2.9600 -3.7400 1.6440 C.3 1 UNK -0.0387 8 O1 2.9220 -0.0350 -2.3480 O.3 1 UNK -0.3895 9 H 3.7216 0.5066 -0.5462 H 1 UNK 0.0616 10 H1 1.1133 -0.4469 -0.7571 H 1 UNK 0.0586 11 H2 1.9873 -0.0115 0.7091 H 1 UNK 0.0586 12 H3 2.9589 -1.6066 1.9964 H 1 UNK 0.0593 13 H4 4.9603 -2.9506 0.4818 H 1 UNK 0.0291 14 H5 4.9347 -1.2866 1.0401 H 1 UNK 0.0291 15 H6 5.1593 -1.2494 -1.3629 H 1 UNK 0.0292 16 H7 3.8019 -2.3404 -1.5482 H 1 UNK 0.0292 17 H8 3.0408 -4.3948 0.8016 H 1 UNK 0.0254 18 H9 2.0242 -3.9053 2.1358 H 1 UNK 0.0254 19 H10 3.7608 -3.9358 2.3261 H 1 UNK 0.0254 20 H11 2.4908 -0.8003 -2.7594 H 1 UNK 0.2099 @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 4 7 1 8 5 6 1 9 1 9 1 10 2 10 1 11 2 11 1 12 4 12 1 13 5 13 1 14 5 14 1 15 6 15 1 16 6 16 1 17 7 17 1 18 7 18 1 19 7 19 1 20 8 20 1 @MOLECULE FDBF00302 15 15 0 0 0 SMALL GASTEIGER @ATOM 1 Cl 2.5840 2.1400 1.4280 Cl 1 UNK -0.0833 2 C 2.8020 0.6320 0.6180 C.ar 1 UNK 0.0439 3 C1 2.0310 0.2760 -0.4810 C.ar 1 UNK -0.0321 4 C2 2.2220 -0.9430 -1.1190 C.ar 1 UNK -0.0575 5 C3 3.2000 -1.8210 -0.6500 C.ar 1 UNK -0.0614 6 C4 3.9780 -1.4720 0.4540 C.ar 1 UNK -0.0604 7 C5 3.7790 -0.2460 1.0880 C.ar 1 UNK -0.0431 8 C6 0.9660 1.1950 -1.0190 C.3 1 UNK -0.0383 9 H 1.6440 -1.1979 -1.9351 H 1 UNK 0.0621 10 H1 3.3476 -2.7280 -1.1196 H 1 UNK 0.0618 11 H2 4.7010 -2.1212 0.8016 H 1 UNK 0.0618 12 H3 4.3545 0.0118 1.9049 H 1 UNK 0.0632 13 H4 0.4916 0.7366 -1.8615 H 1 UNK 0.0278 14 H5 1.4119 2.1198 -1.3203 H 1 UNK 0.0278 15 H6 0.2378 1.3815 -0.2575 H 1 UNK 0.0278 @BOND 1 4 5 ar 2 4 3 ar 3 8 3 1 4 5 6 ar 5 3 2 ar 6 6 7 ar 7 2 7 ar 8 2 1 1 9 4 9 1 10 5 10 1 11 6 11 1 12 7 12 1 13 8 13 1 14 8 14 1 15 8 15 1 @MOLECULE FDBF00303 39 41 0 0 0 SMALL GASTEIGER @ATOM 1 O 8.7870 0.0740 2.0030 O.3 1 UNK -0.3838 2 C 8.5590 -0.3700 0.6600 C.3 1 UNK 0.1410 3 O1 6.7310 1.1600 0.5510 O.3 1 UNK -0.4593 4 C1 7.8280 0.7200 -0.0760 C.2 1 UNK 0.3331 5 O2 8.2130 1.1460 -1.1550 O.2 1 UNK -0.2482 6 N 3.5250 0.7460 0.0650 N.4 1 UNK 0.2477 7 C2 3.4830 2.1380 0.5490 C.3 1 UNK -0.0152 8 C3 2.7560 2.8960 -0.5790 C.3 1 UNK -0.0044 9 C4 3.0370 2.0660 -1.8440 C.3 1 UNK -0.0044 10 C5 3.9160 0.9010 -1.3490 C.3 1 UNK -0.0152 11 C6 5.3830 1.3650 -1.4920 C.3 1 UNK 0.0278 12 C7 5.9590 2.0750 -0.2410 C.3 1 UNK 0.1133 13 C8 4.8980 2.7510 0.6590 C.3 1 UNK 0.0278 14 C9 4.4010 -0.1510 0.8410 C.3 1 UNK -0.0294 15 C10 3.8180 -1.5700 0.7320 C.3 1 UNK -0.0076 16 C11 2.3720 -1.3790 0.2470 C.3 1 UNK -0.0076 17 C12 2.1810 0.1440 0.1400 C.3 1 UNK -0.0294 18 H 9.2583 -0.6158 2.4960 H 1 UNK 0.2101 19 H1 9.4945 -0.5673 0.1797 H 1 UNK 0.0674 20 H2 7.9794 -1.2694 0.6607 H 1 UNK 0.0674 21 H3 3.0227 2.1924 1.5134 H 1 UNK 0.0853 22 H4 1.7049 2.9457 -0.3850 H 1 UNK 0.0322 23 H5 3.0929 3.9073 -0.6726 H 1 UNK 0.0322 24 H6 2.1250 1.6994 -2.2669 H 1 UNK 0.0322 25 H7 3.5135 2.6397 -2.6113 H 1 UNK 0.0322 26 H8 3.8054 -0.0225 -1.8779 H 1 UNK 0.0853 27 H9 5.4395 2.0441 -2.3170 H 1 UNK 0.0356 28 H10 5.9684 0.4809 -1.6358 H 1 UNK 0.0356 29 H11 6.5769 2.8578 -0.6287 H 1 UNK 0.0738 30 H12 4.8373 3.7840 0.3867 H 1 UNK 0.0356 31 H13 5.2167 2.6041 1.6698 H 1 UNK 0.0356 32 H14 4.4247 0.1570 1.8654 H 1 UNK 0.0815 33 H15 5.4013 -0.1232 0.4621 H 1 UNK 0.0815 34 H16 4.3758 -2.1511 0.0277 H 1 UNK 0.0319 35 H17 3.8598 -2.0910 1.6657 H 1 UNK 0.0319 36 H18 2.2317 -1.8428 -0.7070 H 1 UNK 0.0319 37 H19 1.6640 -1.8252 0.9137 H 1 UNK 0.0319 38 H20 1.6224 0.3827 -0.7408 H 1 UNK 0.0815 39 H21 1.6421 0.5202 0.9844 H 1 UNK 0.0815 @BOND 1 9 10 1 2 9 8 1 3 11 10 1 4 11 12 1 5 10 6 1 6 5 4 2 7 8 7 1 8 12 3 1 9 12 13 1 10 4 3 1 11 4 2 1 12 6 17 1 13 6 7 1 14 6 14 1 15 17 16 1 16 16 15 1 17 7 13 1 18 2 1 1 19 15 14 1 20 1 18 1 21 2 19 1 22 2 20 1 23 7 21 1 24 8 22 1 25 8 23 1 26 9 24 1 27 9 25 1 28 10 26 1 29 11 27 1 30 11 28 1 31 12 29 1 32 13 30 1 33 13 31 1 34 14 32 1 35 14 33 1 36 15 34 1 37 15 35 1 38 16 36 1 39 16 37 1 40 17 38 1 41 17 39 1 @MOLECULE FDBF00304 16 16 0 0 0 SMALL GASTEIGER @ATOM 1 C 9.8950 -0.6930 -0.0140 C.ar 1 UNK -0.0222 2 C1 11.1010 -0.3460 0.6040 C.ar 1 UNK -0.0564 3 C2 12.3190 -0.6400 -0.0130 C.ar 1 UNK -0.0614 4 C3 12.3370 -1.2840 -1.2520 C.ar 1 UNK -0.0617 5 C4 11.1360 -1.6340 -1.8730 C.ar 1 UNK -0.0614 6 C5 9.9190 -1.3390 -1.2540 C.ar 1 UNK -0.0564 7 O 8.7870 0.0740 2.0030 O.3 1 UNK -0.3904 8 C6 8.5590 -0.3700 0.6600 C.3 1 UNK 0.0692 9 H 11.0907 0.1294 1.5199 H 1 UNK 0.0621 10 H1 13.2059 -0.3813 0.4468 H 1 UNK 0.0618 11 H2 13.2368 -1.5011 -1.7083 H 1 UNK 0.0618 12 H3 11.1476 -2.1102 -2.7885 H 1 UNK 0.0618 13 H4 9.0328 -1.5992 -1.7143 H 1 UNK 0.0621 14 H5 7.9376 0.2771 2.4250 H 1 UNK 0.2098 15 H6 7.9475 -1.2479 0.6752 H 1 UNK 0.0607 16 H7 8.0649 0.4044 0.1113 H 1 UNK 0.0607 @BOND 1 5 6 ar 2 5 4 ar 3 6 1 ar 4 4 3 ar 5 1 2 ar 6 1 8 1 7 3 2 ar 8 8 7 1 9 2 9 1 10 3 10 1 11 4 11 1 12 5 12 1 13 6 13 1 14 7 14 1 15 8 15 1 16 8 16 1 @MOLECULE FDBF00305 35 37 0 0 0 SMALL GASTEIGER @ATOM 1 O 6.7310 1.1600 0.5510 O.3 1 UNK -0.4631 2 C 7.8280 0.7200 -0.0760 C.2 1 UNK 0.2945 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 0.2477 5 C1 3.4830 2.1380 0.5490 C.3 1 UNK -0.0152 6 C2 2.7560 2.8960 -0.5790 C.3 1 UNK -0.0044 7 C3 3.0370 2.0660 -1.8440 C.3 1 UNK -0.0044 8 C4 3.9160 0.9010 -1.3490 C.3 1 UNK -0.0152 9 C5 5.3830 1.3650 -1.4920 C.3 1 UNK 0.0278 10 C6 5.9590 2.0750 -0.2410 C.3 1 UNK 0.1130 11 C7 4.8980 2.7510 0.6590 C.3 1 UNK 0.0278 12 C8 4.4010 -0.1510 0.8410 C.3 1 UNK -0.0294 13 C9 3.8180 -1.5700 0.7320 C.3 1 UNK -0.0076 14 C10 2.3720 -1.3790 0.2470 C.3 1 UNK -0.0076 15 C11 2.1810 0.1440 0.1400 C.3 1 UNK -0.0294 16 H 8.3818 -0.0230 0.3783 H 1 UNK 0.1512 17 H1 3.0227 2.1924 1.5134 H 1 UNK 0.0853 18 H2 3.1469 3.8867 -0.6820 H 1 UNK 0.0322 19 H3 1.7088 3.0041 -0.3875 H 1 UNK 0.0322 20 H4 3.5583 2.6508 -2.5728 H 1 UNK 0.0322 21 H5 2.1394 1.7275 -2.3181 H 1 UNK 0.0322 22 H6 3.8054 -0.0225 -1.8779 H 1 UNK 0.0853 23 H7 5.4395 2.0441 -2.3170 H 1 UNK 0.0356 24 H8 5.9684 0.4809 -1.6358 H 1 UNK 0.0356 25 H9 6.5769 2.8578 -0.6287 H 1 UNK 0.0738 26 H10 5.2203 2.6686 1.6760 H 1 UNK 0.0356 27 H11 4.8180 3.7653 0.3277 H 1 UNK 0.0356 28 H12 4.4247 0.1570 1.8654 H 1 UNK 0.0815 29 H13 5.4013 -0.1232 0.4621 H 1 UNK 0.0815 30 H14 3.8324 -2.0552 1.6855 H 1 UNK 0.0319 31 H15 4.3849 -2.1836 0.0635 H 1 UNK 0.0319 32 H16 1.6820 -1.7953 0.9509 H 1 UNK 0.0319 33 H17 2.1947 -1.8711 -0.6864 H 1 UNK 0.0319 34 H18 1.6224 0.3827 -0.7408 H 1 UNK 0.0815 35 H19 1.6421 0.5202 0.9844 H 1 UNK 0.0815 @BOND 1 1 10 1 2 1 2 1 3 2 3 2 4 4 5 1 5 4 8 1 6 4 12 1 7 4 15 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 15 12 13 1 16 13 14 1 17 14 15 1 18 2 16 1 19 5 17 1 20 6 18 1 21 6 19 1 22 7 20 1 23 7 21 1 24 8 22 1 25 9 23 1 26 9 24 1 27 10 25 1 28 11 26 1 29 11 27 1 30 12 28 1 31 12 29 1 32 13 30 1 33 13 31 1 34 14 32 1 35 14 33 1 36 15 34 1 37 15 35 1 @MOLECULE FDBF00306 26 28 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.3030 -0.3790 0.0390 C.3 1 UNK -0.0403 2 C1 2.5680 -1.7420 0.2300 C.3 1 UNK -0.0473 3 C2 3.5600 -2.9150 0.3120 C.3 1 UNK -0.0403 4 C3 4.3780 -2.9760 -0.9850 C.3 1 UNK -0.0473 5 C4 5.1470 -1.6620 -1.1790 C.3 1 UNK -0.0403 6 C5 4.1490 -0.4940 -1.2640 C.3 1 UNK -0.0473 7 C6 6.0860 -1.4410 0.0180 C.3 1 UNK -0.0473 8 C7 5.2730 -1.3800 1.3220 C.3 1 UNK -0.0403 9 C8 4.2760 -0.2110 1.2440 C.3 1 UNK -0.0473 10 C9 4.5040 -2.6950 1.5030 C.3 1 UNK -0.0473 11 H 2.6208 0.4432 -0.0192 H 1 UNK 0.0301 12 H1 1.9105 -1.9009 -0.5990 H 1 UNK 0.0271 13 H2 2.0219 -1.7013 1.1492 H 1 UNK 0.0271 14 H3 3.0266 -3.8334 0.4423 H 1 UNK 0.0301 15 H4 3.7184 -3.1269 -1.8139 H 1 UNK 0.0271 16 H5 5.0741 -3.7864 -0.9250 H 1 UNK 0.0271 17 H6 5.7194 -1.7116 -2.0817 H 1 UNK 0.0301 18 H7 4.6902 0.4174 -1.4102 H 1 UNK 0.0271 19 H8 3.4854 -0.6747 -2.0837 H 1 UNK 0.0271 20 H9 6.6154 -0.5204 -0.1126 H 1 UNK 0.0271 21 H10 6.7791 -2.2542 0.0747 H 1 UNK 0.0271 22 H11 5.9327 -1.2344 2.1517 H 1 UNK 0.0301 23 H12 3.7071 -0.1766 2.1496 H 1 UNK 0.0271 24 H13 4.8276 0.6960 1.1099 H 1 UNK 0.0271 25 H14 5.1982 -3.5072 1.5605 H 1 UNK 0.0271 26 H15 3.9295 -2.6466 2.4044 H 1 UNK 0.0271 @BOND 1 1 2 1 2 1 6 1 3 1 9 1 4 2 3 1 5 3 4 1 6 3 10 1 7 4 5 1 8 5 6 1 9 5 7 1 10 7 8 1 11 8 9 1 12 8 10 1 13 1 11 1 14 2 12 1 15 2 13 1 16 3 14 1 17 4 15 1 18 4 16 1 19 5 17 1 20 6 18 1 21 6 19 1 22 7 20 1 23 7 21 1 24 8 22 1 25 9 23 1 26 9 24 1 27 10 25 1 28 10 26 1 @MOLECULE FDBF00307 20 21 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.3680 1.2680 0.0900 C.ar 1 UNK -0.0612 2 C1 -1.8800 0.0490 -0.3560 C.ar 1 UNK -0.0540 3 C2 -3.2530 -0.2290 -0.2640 C.ar 1 UNK -0.0178 4 C3 -4.1200 0.7440 0.2880 C.ar 1 UNK -0.0173 5 C4 -3.5880 1.9650 0.7320 C.ar 1 UNK -0.0540 6 C5 -2.2210 2.2240 0.6330 C.ar 1 UNK -0.0612 7 C6 -5.4940 0.4660 0.3810 C.ar 1 UNK -0.0452 8 C7 -6.0050 -0.7530 -0.0650 C.ar 1 UNK -0.0021 9 C8 -5.1530 -1.7090 -0.6080 C.ar 1 UNK -0.0523 10 C9 -3.7850 -1.4500 -0.7070 C.ar 1 UNK -0.0534 11 O -7.7610 -2.2550 -0.4420 O.co2 1 UNK -0.5446 12 C10 -7.4300 -1.0250 0.0380 C.2 1 UNK 0.0717 13 O1 -8.2750 -0.2520 0.5010 O.co2 1 UNK -0.5446 14 H -0.3567 1.4606 0.0172 H 1 UNK 0.0618 15 H1 -1.2424 -0.6559 -0.7579 H 1 UNK 0.0624 16 H2 -4.2149 2.6784 1.1359 H 1 UNK 0.0624 17 H3 -1.8419 3.1254 0.9627 H 1 UNK 0.0618 18 H4 -6.1317 1.1707 0.7833 H 1 UNK 0.0630 19 H5 -5.5325 -2.6102 -0.9378 H 1 UNK 0.0624 20 H6 -3.1581 -2.1638 -1.1102 H 1 UNK 0.0624 @BOND 1 1 2 ar 2 1 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 8 12 1 12 9 10 ar 13 11 12 ar 14 12 13 ar 15 1 14 1 16 2 15 1 17 5 16 1 18 6 17 1 19 7 18 1 20 9 19 1 21 10 20 1 @MOLECULE FDBF00308 20 20 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.9730 -0.1530 0.2790 C.ar 1 UNK -0.0165 2 C1 -1.4840 -1.4260 0.0800 C.ar 1 UNK 0.1203 3 C2 -2.8180 -1.5750 -0.2990 C.ar 1 UNK -0.0165 4 C3 -3.6240 -0.4500 -0.4750 C.ar 1 UNK -0.0165 5 C4 -3.0950 0.8250 -0.2710 C.ar 1 UNK 0.1203 6 C5 -1.7610 0.9740 0.1080 C.ar 1 UNK -0.0165 7 O -0.7110 -2.5350 0.2460 O.3 1 UNK -0.4951 8 C6 -1.3080 -3.7970 0.0240 C.3 1 UNK 0.0788 9 O1 -3.8820 1.9220 -0.4410 O.3 1 UNK -0.4951 10 C7 -3.3030 3.1930 -0.2230 C.3 1 UNK 0.0788 11 H 0.0138 -0.0423 0.5601 H 1 UNK 0.0655 12 H1 -3.2091 -2.5181 -0.4493 H 1 UNK 0.0655 13 H2 -4.6108 -0.5607 -0.7559 H 1 UNK 0.0655 14 H3 -1.3646 1.9147 0.2596 H 1 UNK 0.0655 15 H4 -0.5850 -4.5679 0.1910 H 1 UNK 0.0660 16 H5 -1.6614 -3.8519 -0.9844 H 1 UNK 0.0660 17 H6 -2.1294 -3.9264 0.6974 H 1 UNK 0.0660 18 H7 -4.0366 3.9531 -0.3932 H 1 UNK 0.0660 19 H8 -2.4830 3.3316 -0.8963 H 1 UNK 0.0660 20 H9 -2.9511 3.2564 0.7855 H 1 UNK 0.0660 @BOND 1 4 3 ar 2 4 5 ar 3 9 5 1 4 9 10 1 5 3 2 ar 6 5 6 ar 7 8 7 1 8 2 7 1 9 2 1 ar 10 6 1 ar 11 1 11 1 12 3 12 1 13 4 13 1 14 6 14 1 15 8 15 1 16 8 16 1 17 8 17 1 18 10 18 1 19 10 19 1 20 10 20 1 @MOLECULE FDBF00309 19 19 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.2350 0.9040 -0.3020 C.3 1 UNK -0.0348 2 C1 0.4700 0.0280 0.6900 C.3 1 UNK 0.0774 3 O 0.5000 0.6270 1.9850 O.3 1 UNK -0.3875 4 C2 -0.9730 -0.1530 0.2790 C.ar 1 UNK -0.0194 5 C3 -1.4840 -1.4260 0.0800 C.ar 1 UNK -0.0561 6 C4 -2.8180 -1.5750 -0.2990 C.ar 1 UNK -0.0614 7 C5 -3.6240 -0.4500 -0.4750 C.ar 1 UNK -0.0617 8 C6 -3.0950 0.8250 -0.2710 C.ar 1 UNK -0.0614 9 C7 -1.7610 0.9740 0.1080 C.ar 1 UNK -0.0561 10 H 1.2098 0.4510 -1.2711 H 1 UNK 0.0258 11 H1 2.2509 1.0029 0.0191 H 1 UNK 0.0258 12 H2 0.7799 1.8713 -0.3484 H 1 UNK 0.0258 13 H3 0.9457 -0.9303 0.7048 H 1 UNK 0.0641 14 H4 0.0648 1.4932 1.9507 H 1 UNK 0.2102 15 H5 -0.8836 -2.2551 0.2109 H 1 UNK 0.0621 16 H6 -3.2091 -2.5181 -0.4493 H 1 UNK 0.0618 17 H7 -4.6108 -0.5607 -0.7559 H 1 UNK 0.0618 18 H8 -3.6907 1.6577 -0.4005 H 1 UNK 0.0618 19 H9 -1.3646 1.9147 0.2596 H 1 UNK 0.0621 @BOND 1 7 6 ar 2 7 8 ar 3 1 2 1 4 6 5 ar 5 8 9 ar 6 5 4 ar 7 9 4 ar 8 4 2 1 9 2 3 1 10 1 10 1 11 1 11 1 12 1 12 1 13 2 13 1 14 3 14 1 15 5 15 1 16 6 16 1 17 7 17 1 18 8 18 1 19 9 19 1 @MOLECULE FDBF00310 20 20 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.4700 0.0280 0.6900 C.3 1 UNK 0.0727 2 O 0.5000 0.6270 1.9850 O.3 1 UNK -0.3903 3 C1 -0.9730 -0.1530 0.2790 C.ar 1 UNK 0.0194 4 C2 -1.4840 -1.4260 0.0800 C.ar 1 UNK 0.1254 5 C3 -2.8180 -1.5750 -0.2990 C.ar 1 UNK -0.0196 6 C4 -3.6240 -0.4500 -0.4750 C.ar 1 UNK -0.0583 7 C5 -3.0950 0.8250 -0.2710 C.ar 1 UNK -0.0612 8 C6 -1.7610 0.9740 0.1080 C.ar 1 UNK -0.0529 9 O1 -0.7110 -2.5350 0.2460 O.3 1 UNK -0.4948 10 C7 -1.3080 -3.7970 0.0240 C.3 1 UNK 0.0788 11 H 0.9687 0.6623 -0.0128 H 1 UNK 0.0608 12 H1 0.9665 -0.9196 0.7126 H 1 UNK 0.0608 13 H2 0.0481 1.4848 1.9550 H 1 UNK 0.2098 14 H3 -3.2091 -2.5181 -0.4493 H 1 UNK 0.0654 15 H4 -4.6108 -0.5607 -0.7559 H 1 UNK 0.0619 16 H5 -3.6907 1.6577 -0.4005 H 1 UNK 0.0618 17 H6 -1.3646 1.9147 0.2596 H 1 UNK 0.0622 18 H7 -0.5850 -4.5679 0.1910 H 1 UNK 0.0660 19 H8 -1.6614 -3.8519 -0.9844 H 1 UNK 0.0660 20 H9 -2.1294 -3.9264 0.6974 H 1 UNK 0.0660 @BOND 1 6 5 ar 2 6 7 ar 3 5 4 ar 4 7 8 ar 5 10 9 1 6 4 9 1 7 4 3 ar 8 8 3 ar 9 3 1 1 10 1 2 1 11 1 11 1 12 1 12 1 13 2 13 1 14 5 14 1 15 6 15 1 16 7 16 1 17 8 17 1 18 10 18 1 19 10 19 1 20 10 20 1 @MOLECULE FDBF00311 20 20 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.4700 0.0280 0.6900 C.3 1 UNK 0.0693 2 O 0.5000 0.6270 1.9850 O.3 1 UNK -0.3904 3 C1 -0.9730 -0.1530 0.2790 C.ar 1 UNK -0.0187 4 C2 -1.4840 -1.4260 0.0800 C.ar 1 UNK -0.0562 5 C3 -2.8180 -1.5750 -0.2990 C.ar 1 UNK -0.0580 6 C4 -3.6240 -0.4500 -0.4750 C.ar 1 UNK -0.0199 7 C5 -3.0950 0.8250 -0.2710 C.ar 1 UNK 0.1204 8 C6 -1.7610 0.9740 0.1080 C.ar 1 UNK -0.0146 9 O1 -3.8820 1.9220 -0.4410 O.3 1 UNK -0.4951 10 C7 -3.3030 3.1930 -0.2230 C.3 1 UNK 0.0788 11 H 0.9687 0.6623 -0.0128 H 1 UNK 0.0607 12 H1 0.9665 -0.9196 0.7126 H 1 UNK 0.0607 13 H2 0.0481 1.4848 1.9550 H 1 UNK 0.2098 14 H3 -0.8836 -2.2551 0.2109 H 1 UNK 0.0621 15 H4 -3.2091 -2.5181 -0.4493 H 1 UNK 0.0619 16 H5 -4.6108 -0.5607 -0.7559 H 1 UNK 0.0654 17 H6 -1.3646 1.9147 0.2596 H 1 UNK 0.0657 18 H7 -4.0366 3.9531 -0.3932 H 1 UNK 0.0660 19 H8 -2.4830 3.3316 -0.8963 H 1 UNK 0.0660 20 H9 -2.9511 3.2564 0.7855 H 1 UNK 0.0660 @BOND 1 6 5 ar 2 6 7 ar 3 9 7 1 4 9 10 1 5 5 4 ar 6 7 8 ar 7 4 3 ar 8 8 3 ar 9 3 1 1 10 1 2 1 11 1 11 1 12 1 12 1 13 2 13 1 14 4 14 1 15 5 15 1 16 6 16 1 17 8 17 1 18 10 18 1 19 10 19 1 20 10 20 1 @MOLECULE FDBF00312 23 23 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.2350 0.9040 -0.3020 C.3 1 UNK -0.0348 2 C1 0.4700 0.0280 0.6900 C.3 1 UNK 0.0775 3 O 0.5000 0.6270 1.9850 O.3 1 UNK -0.3875 4 C2 -0.9730 -0.1530 0.2790 C.ar 1 UNK -0.0160 5 C3 -1.4840 -1.4260 0.0800 C.ar 1 UNK -0.0559 6 C4 -2.8180 -1.5750 -0.2990 C.ar 1 UNK -0.0580 7 C5 -3.6240 -0.4500 -0.4750 C.ar 1 UNK -0.0199 8 C6 -3.0950 0.8250 -0.2710 C.ar 1 UNK 0.1204 9 C7 -1.7610 0.9740 0.1080 C.ar 1 UNK -0.0143 10 O1 -3.8820 1.9220 -0.4410 O.3 1 UNK -0.4951 11 C8 -3.3030 3.1930 -0.2230 C.3 1 UNK 0.0788 12 H 1.2098 0.4510 -1.2711 H 1 UNK 0.0258 13 H1 2.2509 1.0029 0.0191 H 1 UNK 0.0258 14 H2 0.7799 1.8713 -0.3484 H 1 UNK 0.0258 15 H3 0.9457 -0.9303 0.7048 H 1 UNK 0.0641 16 H4 0.0648 1.4932 1.9507 H 1 UNK 0.2102 17 H5 -0.8836 -2.2551 0.2109 H 1 UNK 0.0621 18 H6 -3.2091 -2.5181 -0.4493 H 1 UNK 0.0619 19 H7 -4.6108 -0.5607 -0.7559 H 1 UNK 0.0654 20 H8 -1.3646 1.9147 0.2596 H 1 UNK 0.0658 21 H9 -4.0366 3.9531 -0.3932 H 1 UNK 0.0660 22 H10 -2.4830 3.3316 -0.8963 H 1 UNK 0.0660 23 H11 -2.9511 3.2564 0.7855 H 1 UNK 0.0660 @BOND 1 7 6 ar 2 7 8 ar 3 10 8 1 4 10 11 1 5 1 2 1 6 6 5 ar 7 8 9 ar 8 5 4 ar 9 9 4 ar 10 4 2 1 11 2 3 1 12 1 12 1 13 1 13 1 14 1 14 1 15 2 15 1 16 3 16 1 17 5 17 1 18 6 18 1 19 7 19 1 20 9 20 1 21 11 21 1 22 11 22 1 23 11 23 1 @MOLECULE FDBF00313 23 23 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.2350 0.9040 -0.3020 C.3 1 UNK 0.0415 2 C1 0.4700 0.0280 0.6900 C.3 1 UNK 0.0956 3 O 0.5000 0.6270 1.9850 O.3 1 UNK -0.3856 4 C2 -0.9730 -0.1530 0.2790 C.ar 1 UNK -0.0177 5 C3 -1.4840 -1.4260 0.0800 C.ar 1 UNK -0.0561 6 C4 -2.8180 -1.5750 -0.2990 C.ar 1 UNK -0.0614 7 C5 -3.6240 -0.4500 -0.4750 C.ar 1 UNK -0.0617 8 C6 -3.0950 0.8250 -0.2710 C.ar 1 UNK -0.0614 9 C7 -1.7610 0.9740 0.1080 C.ar 1 UNK -0.0561 10 O1 3.5070 -0.7490 -0.9940 O.2 1 UNK -0.2795 11 C8 3.6380 0.2390 -0.2750 C.2 1 UNK 0.2000 12 N 2.6090 1.0870 0.1080 N.am 1 UNK -0.3151 13 H 1.2180 0.4368 -1.2645 H 1 UNK 0.0491 14 H1 0.7632 1.8637 -0.3380 H 1 UNK 0.0491 15 H2 0.9457 -0.9303 0.7048 H 1 UNK 0.0659 16 H3 0.0648 1.4932 1.9507 H 1 UNK 0.2103 17 H4 -0.8836 -2.2551 0.2109 H 1 UNK 0.0621 18 H5 -3.2091 -2.5181 -0.4493 H 1 UNK 0.0618 19 H6 -4.6108 -0.5607 -0.7559 H 1 UNK 0.0618 20 H7 -3.6907 1.6577 -0.4005 H 1 UNK 0.0618 21 H8 -1.3646 1.9147 0.2596 H 1 UNK 0.0621 22 H9 4.5863 0.4544 0.0704 H 1 UNK 0.1251 23 H10 2.8255 1.8522 0.6884 H 1 UNK 0.1485 @BOND 1 10 11 2 2 7 6 ar 3 7 8 ar 4 1 12 1 5 1 2 1 6 6 5 ar 7 11 12 am 8 8 9 ar 9 5 4 ar 10 9 4 ar 11 4 2 1 12 2 3 1 13 1 13 1 14 1 14 1 15 2 15 1 16 3 16 1 17 5 17 1 18 6 18 1 19 7 19 1 20 8 20 1 21 9 21 1 22 11 22 1 23 12 23 1 @MOLECULE FDBF00314 24 24 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.4700 0.0280 0.6900 C.3 1 UNK 0.0728 2 O 0.5000 0.6270 1.9850 O.3 1 UNK -0.3903 3 C1 -0.9730 -0.1530 0.2790 C.ar 1 UNK 0.0229 4 C2 -1.4840 -1.4260 0.0800 C.ar 1 UNK 0.1257 5 C3 -2.8180 -1.5750 -0.2990 C.ar 1 UNK -0.0162 6 C4 -3.6240 -0.4500 -0.4750 C.ar 1 UNK -0.0165 7 C5 -3.0950 0.8250 -0.2710 C.ar 1 UNK 0.1207 8 C6 -1.7610 0.9740 0.1080 C.ar 1 UNK -0.0111 9 O1 -0.7110 -2.5350 0.2460 O.3 1 UNK -0.4948 10 C7 -1.3080 -3.7970 0.0240 C.3 1 UNK 0.0788 11 O2 -3.8820 1.9220 -0.4410 O.3 1 UNK -0.4951 12 C8 -3.3030 3.1930 -0.2230 C.3 1 UNK 0.0788 13 H 0.9687 0.6623 -0.0128 H 1 UNK 0.0608 14 H1 0.9665 -0.9196 0.7126 H 1 UNK 0.0608 15 H2 0.0481 1.4848 1.9550 H 1 UNK 0.2098 16 H3 -3.2091 -2.5181 -0.4493 H 1 UNK 0.0655 17 H4 -4.6108 -0.5607 -0.7559 H 1 UNK 0.0655 18 H5 -1.3646 1.9147 0.2596 H 1 UNK 0.0659 19 H6 -0.5850 -4.5679 0.1910 H 1 UNK 0.0660 20 H7 -1.6614 -3.8519 -0.9844 H 1 UNK 0.0660 21 H8 -2.1294 -3.9264 0.6974 H 1 UNK 0.0660 22 H9 -4.0366 3.9531 -0.3932 H 1 UNK 0.0660 23 H10 -2.4830 3.3316 -0.8963 H 1 UNK 0.0660 24 H11 -2.9511 3.2564 0.7855 H 1 UNK 0.0660 @BOND 1 6 5 ar 2 6 7 ar 3 11 7 1 4 11 12 1 5 5 4 ar 6 7 8 ar 7 10 9 1 8 4 9 1 9 4 3 ar 10 8 3 ar 11 3 1 1 12 1 2 1 13 1 13 1 14 1 14 1 15 2 15 1 16 5 16 1 17 6 17 1 18 8 18 1 19 10 19 1 20 10 20 1 21 10 21 1 22 12 22 1 23 12 23 1 24 12 24 1 @MOLECULE FDBF00315 23 23 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.2350 0.9040 -0.3020 C.3 1 UNK -0.0346 2 C1 0.4700 0.0280 0.6900 C.3 1 UNK 0.0808 3 O 0.5000 0.6270 1.9850 O.3 1 UNK -0.3873 4 C2 -0.9730 -0.1530 0.2790 C.ar 1 UNK 0.0222 5 C3 -1.4840 -1.4260 0.0800 C.ar 1 UNK 0.1257 6 C4 -2.8180 -1.5750 -0.2990 C.ar 1 UNK -0.0196 7 C5 -3.6240 -0.4500 -0.4750 C.ar 1 UNK -0.0583 8 C6 -3.0950 0.8250 -0.2710 C.ar 1 UNK -0.0612 9 C7 -1.7610 0.9740 0.1080 C.ar 1 UNK -0.0526 10 O1 -0.7110 -2.5350 0.2460 O.3 1 UNK -0.4948 11 C8 -1.3080 -3.7970 0.0240 C.3 1 UNK 0.0788 12 H 1.2098 0.4510 -1.2711 H 1 UNK 0.0258 13 H1 2.2509 1.0029 0.0191 H 1 UNK 0.0258 14 H2 0.7799 1.8713 -0.3484 H 1 UNK 0.0258 15 H3 0.9457 -0.9303 0.7048 H 1 UNK 0.0642 16 H4 0.0648 1.4932 1.9507 H 1 UNK 0.2102 17 H5 -3.2091 -2.5181 -0.4493 H 1 UNK 0.0654 18 H6 -4.6108 -0.5607 -0.7559 H 1 UNK 0.0619 19 H7 -3.6907 1.6577 -0.4005 H 1 UNK 0.0618 20 H8 -1.3646 1.9147 0.2596 H 1 UNK 0.0622 21 H9 -0.5850 -4.5679 0.1910 H 1 UNK 0.0660 22 H10 -1.6614 -3.8519 -0.9844 H 1 UNK 0.0660 23 H11 -2.1294 -3.9264 0.6974 H 1 UNK 0.0660 @BOND 1 7 6 ar 2 7 8 ar 3 1 2 1 4 6 5 ar 5 8 9 ar 6 11 10 1 7 5 10 1 8 5 4 ar 9 9 4 ar 10 4 2 1 11 2 3 1 12 1 12 1 13 1 13 1 14 1 14 1 15 2 15 1 16 3 16 1 17 6 17 1 18 7 18 1 19 8 19 1 20 9 20 1 21 11 21 1 22 11 22 1 23 11 23 1 @MOLECULE FDBF00316 27 27 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.2350 0.9040 -0.3020 C.3 1 UNK -0.0346 2 C1 0.4700 0.0280 0.6900 C.3 1 UNK 0.0809 3 O 0.5000 0.6270 1.9850 O.3 1 UNK -0.3873 4 C2 -0.9730 -0.1530 0.2790 C.ar 1 UNK 0.0257 5 C3 -1.4840 -1.4260 0.0800 C.ar 1 UNK 0.1259 6 C4 -2.8180 -1.5750 -0.2990 C.ar 1 UNK -0.0161 7 C5 -3.6240 -0.4500 -0.4750 C.ar 1 UNK -0.0165 8 C6 -3.0950 0.8250 -0.2710 C.ar 1 UNK 0.1207 9 C7 -1.7610 0.9740 0.1080 C.ar 1 UNK -0.0109 10 O1 -0.7110 -2.5350 0.2460 O.3 1 UNK -0.4947 11 C8 -1.3080 -3.7970 0.0240 C.3 1 UNK 0.0788 12 O2 -3.8820 1.9220 -0.4410 O.3 1 UNK -0.4951 13 C9 -3.3030 3.1930 -0.2230 C.3 1 UNK 0.0788 14 H 1.2098 0.4510 -1.2711 H 1 UNK 0.0258 15 H1 2.2509 1.0029 0.0191 H 1 UNK 0.0258 16 H2 0.7799 1.8713 -0.3484 H 1 UNK 0.0258 17 H3 0.9457 -0.9303 0.7048 H 1 UNK 0.0642 18 H4 0.0648 1.4932 1.9507 H 1 UNK 0.2102 19 H5 -3.2091 -2.5181 -0.4493 H 1 UNK 0.0655 20 H6 -4.6108 -0.5607 -0.7559 H 1 UNK 0.0655 21 H7 -1.3646 1.9147 0.2596 H 1 UNK 0.0659 22 H8 -0.5850 -4.5679 0.1910 H 1 UNK 0.0660 23 H9 -1.6614 -3.8519 -0.9844 H 1 UNK 0.0660 24 H10 -2.1294 -3.9264 0.6974 H 1 UNK 0.0660 25 H11 -4.0366 3.9531 -0.3932 H 1 UNK 0.0660 26 H12 -2.4830 3.3316 -0.8963 H 1 UNK 0.0660 27 H13 -2.9511 3.2564 0.7855 H 1 UNK 0.0660 @BOND 1 7 6 ar 2 7 8 ar 3 12 8 1 4 12 13 1 5 1 2 1 6 6 5 ar 7 8 9 ar 8 11 10 1 9 5 10 1 10 5 4 ar 11 9 4 ar 12 4 2 1 13 2 3 1 14 1 14 1 15 1 15 1 16 1 16 1 17 2 17 1 18 3 18 1 19 6 19 1 20 7 20 1 21 9 21 1 22 11 22 1 23 11 23 1 24 11 24 1 25 13 25 1 26 13 26 1 27 13 27 1 @MOLECULE FDBF00317 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 C 7.1620 2.6880 0.5880 C.3 1 UNK 0.0464 2 S 8.2240 4.0900 0.9880 S.3 1 UNK -0.1058 3 O 7.3740 5.1890 1.4040 O.3 1 UNK -0.2810 4 O1 9.2810 3.6430 1.8730 O.3 1 UNK -0.2810 5 H 6.3782 3.0094 -0.0656 H 1 UNK 0.0459 6 H1 6.7372 2.2942 1.4877 H 1 UNK 0.0459 7 H2 7.7406 1.9287 0.1047 H 1 UNK 0.0459 8 H3 6.7194 5.3714 0.7118 H 1 UNK 0.2417 9 H4 9.7592 2.9072 1.4597 H 1 UNK 0.2417 @BOND 1 1 2 1 2 2 3 1 3 2 4 1 4 1 5 1 5 1 6 1 6 1 7 1 7 3 8 1 8 4 9 1 @MOLECULE FDBF00318 18 17 0 0 0 SMALL GASTEIGER @ATOM 1 S 8.2240 4.0900 0.9880 S.3 1 UNK -0.0970 2 O 7.3740 5.1890 1.4040 O.3 1 UNK -0.2803 3 O1 9.2810 3.6430 1.8730 O.3 1 UNK -0.2803 4 C 8.9550 4.5190 -0.6060 C.3 1 UNK 0.0715 5 C1 9.8940 3.4020 -1.1010 C.3 1 UNK -0.0409 6 C2 9.7730 5.8140 -0.4470 C.3 1 UNK -0.0409 7 C3 7.8400 4.7480 -1.6430 C.3 1 UNK -0.0409 8 H 6.7194 5.3714 0.7118 H 1 UNK 0.2418 9 H1 9.7592 2.9072 1.4597 H 1 UNK 0.2418 10 H2 10.3130 3.6807 -2.0453 H 1 UNK 0.0250 11 H3 9.3402 2.4931 -1.2109 H 1 UNK 0.0250 12 H4 10.6808 3.2566 -0.3906 H 1 UNK 0.0250 13 H5 10.2108 6.0770 -1.3872 H 1 UNK 0.0250 14 H6 10.5465 5.6607 0.2762 H 1 UNK 0.0250 15 H7 9.1300 6.6041 -0.1195 H 1 UNK 0.0250 16 H8 8.2768 5.0020 -2.5862 H 1 UNK 0.0250 17 H9 7.2075 5.5468 -1.3162 H 1 UNK 0.0250 18 H10 7.2608 3.8543 -1.7472 H 1 UNK 0.0250 @BOND 1 7 4 1 2 5 4 1 3 4 6 1 4 4 1 1 5 1 2 1 6 1 3 1 7 2 8 1 8 3 9 1 9 5 10 1 10 5 11 1 11 5 12 1 12 6 13 1 13 6 14 1 14 6 15 1 15 7 16 1 16 7 17 1 17 7 18 1 @MOLECULE FDBF00319 21 21 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.9900 -1.7400 0.3720 C.3 1 UNK -0.0624 2 C1 1.1090 -3.2400 0.0420 C.3 1 UNK -0.0439 3 C2 0.2800 -4.0560 1.0530 C.3 1 UNK -0.0505 4 C3 0.3800 -5.5570 0.7130 C.3 1 UNK -0.0528 5 C4 1.8540 -6.0080 0.7650 C.3 1 UNK -0.0530 6 C5 2.6920 -5.1830 -0.2320 C.3 1 UNK -0.0528 7 C6 2.5840 -3.6850 0.1130 C.3 1 UNK -0.0505 8 H 1.5656 -1.1736 -0.3300 H 1 UNK 0.0232 9 H1 1.3579 -1.5621 1.3609 H 1 UNK 0.0232 10 H2 -0.0362 -1.4424 0.3143 H 1 UNK 0.0232 11 H3 0.7402 -3.4083 -0.9482 H 1 UNK 0.0298 12 H4 -0.7435 -3.7476 1.0054 H 1 UNK 0.0268 13 H5 0.6590 -3.8894 2.0396 H 1 UNK 0.0268 14 H6 -0.1890 -6.1205 1.4226 H 1 UNK 0.0265 15 H7 -0.0053 -5.7224 -0.2714 H 1 UNK 0.0265 16 H8 2.2348 -5.8619 1.7542 H 1 UNK 0.0265 17 H9 1.9144 -7.0436 0.5028 H 1 UNK 0.0265 18 H10 3.7159 -5.4884 -0.1740 H 1 UNK 0.0265 19 H11 2.3240 -5.3455 -1.2235 H 1 UNK 0.0265 20 H12 3.1610 -3.1165 -0.5861 H 1 UNK 0.0268 21 H13 2.9560 -3.5217 1.1029 H 1 UNK 0.0268 @BOND 1 6 7 1 2 6 5 1 3 2 7 1 4 2 1 1 5 2 3 1 6 4 5 1 7 4 3 1 8 1 8 1 9 1 9 1 10 1 10 1 11 2 11 1 12 3 12 1 13 3 13 1 14 4 14 1 15 4 15 1 16 5 16 1 17 5 17 1 18 6 18 1 19 6 19 1 20 7 20 1 21 7 21 1 @MOLECULE FDBF00320 20 19 0 0 0 SMALL GASTEIGER @ATOM 1 C 7.1620 2.6880 0.5880 C.3 1 UNK 0.0550 2 S 8.2240 4.0900 0.9880 S.O2 1 UNK -0.0290 3 O 7.3740 5.1890 1.4040 O.2 1 UNK -0.1741 4 O1 9.2810 3.6430 1.8730 O.2 1 UNK -0.1741 5 C1 8.9550 4.5190 -0.6060 C.3 1 UNK 0.0791 6 C2 9.8940 3.4020 -1.1010 C.3 1 UNK -0.0405 7 C3 9.7730 5.8140 -0.4470 C.3 1 UNK -0.0405 8 C4 7.8400 4.7480 -1.6430 C.3 1 UNK -0.0405 9 H 6.3782 3.0094 -0.0656 H 1 UNK 0.0464 10 H1 6.7372 2.2942 1.4877 H 1 UNK 0.0464 11 H2 7.7406 1.9287 0.1047 H 1 UNK 0.0464 12 H3 10.3130 3.6807 -2.0453 H 1 UNK 0.0251 13 H4 9.3402 2.4931 -1.2109 H 1 UNK 0.0251 14 H5 10.6808 3.2566 -0.3906 H 1 UNK 0.0251 15 H6 10.2108 6.0770 -1.3872 H 1 UNK 0.0251 16 H7 10.5465 5.6607 0.2762 H 1 UNK 0.0251 17 H8 9.1300 6.6041 -0.1195 H 1 UNK 0.0251 18 H9 8.2768 5.0020 -2.5862 H 1 UNK 0.0251 19 H10 7.2075 5.5468 -1.3162 H 1 UNK 0.0251 20 H11 7.2608 3.8543 -1.7472 H 1 UNK 0.0251 @BOND 1 8 5 1 2 6 5 1 3 5 7 1 4 5 2 1 5 1 2 1 6 2 3 2 7 2 4 2 8 1 9 1 9 1 10 1 10 1 11 1 11 6 12 1 12 6 13 1 13 6 14 1 14 7 15 1 15 7 16 1 16 7 17 1 17 8 18 1 18 8 19 1 19 8 20 1 @MOLECULE FDBF00321 15 15 0 0 0 SMALL GASTEIGER @ATOM 1 C 5.6340 -2.4260 -0.1390 C.3 1 UNK -0.0138 2 C1 5.2320 -0.9950 -0.5470 C.3 1 UNK -0.0599 3 N 7.9150 -2.4060 0.9680 N.ar 1 UNK -0.3482 4 C2 7.1540 -2.5550 -0.1290 C.ar 1 UNK 0.0351 5 C3 7.9850 -2.8330 -1.2120 C.ar 1 UNK 0.0484 6 N1 9.2250 -2.8240 -0.6830 N.ar 1 UNK -0.2440 7 C4 9.2100 -2.5700 0.6410 C.ar 1 UNK 0.0935 8 H 5.2233 -3.1232 -0.8391 H 1 UNK 0.0325 9 H1 5.2563 -2.6324 0.8406 H 1 UNK 0.0325 10 H2 5.6079 -0.7845 -1.5264 H 1 UNK 0.0233 11 H3 5.6438 -0.2962 0.1509 H 1 UNK 0.0233 12 H4 4.1653 -0.9109 -0.5486 H 1 UNK 0.0233 13 H5 7.5775 -2.2075 1.8713 H 1 UNK 0.1665 14 H6 7.7140 -3.0059 -2.1927 H 1 UNK 0.0848 15 H7 10.0237 -2.5131 1.2732 H 1 UNK 0.1027 @BOND 1 5 6 ar 2 5 4 ar 3 6 7 ar 4 2 1 1 5 1 4 1 6 4 3 ar 7 7 3 ar 8 1 8 1 9 1 9 1 10 2 10 1 11 2 11 1 12 2 12 1 13 3 13 1 14 5 14 1 15 7 15 1 @MOLECULE FDBF00322 12 11 0 0 0 SMALL GASTEIGER @ATOM 1 C 7.1620 2.6880 0.5880 C.3 1 UNK 0.0550 2 C1 7.9810 1.5230 0.0040 C.3 1 UNK -0.0462 3 S 8.2240 4.0900 0.9880 S.3 1 UNK -0.1028 4 O 7.3740 5.1890 1.4040 O.3 1 UNK -0.2808 5 O1 9.2810 3.6430 1.8730 O.3 1 UNK -0.2808 6 H 6.6693 2.3573 1.4784 H 1 UNK 0.0493 7 H1 6.4461 3.0009 -0.1431 H 1 UNK 0.0493 8 H2 8.7026 1.1980 0.7242 H 1 UNK 0.0245 9 H3 8.4837 1.8495 -0.8823 H 1 UNK 0.0245 10 H4 7.3260 0.7116 -0.2358 H 1 UNK 0.0245 11 H5 6.7194 5.3714 0.7118 H 1 UNK 0.2417 12 H6 9.7592 2.9072 1.4597 H 1 UNK 0.2417 @BOND 1 2 1 1 2 1 3 1 3 3 4 1 4 3 5 1 5 1 6 1 6 1 7 1 7 2 8 1 8 2 9 1 9 2 10 1 10 4 11 1 11 5 12 1 @MOLECULE FDBF00323 17 17 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.6770 1.3860 -1.6590 O.3 1 UNK -0.3925 2 C 1.1760 0.6040 -0.5700 C.3 1 UNK 0.0704 3 O1 -1.0220 0.5270 -1.6210 O.3 1 UNK -0.3893 4 C1 -0.3390 0.8340 -0.4030 C.3 1 UNK 0.0810 5 C2 -0.6050 2.3000 -0.0160 C.3 1 UNK -0.0128 6 C3 -0.3820 2.4790 1.4960 C.3 1 UNK -0.0475 7 C4 -1.8130 2.3620 0.9360 C.3 1 UNK -0.0475 8 H 2.6302 1.2336 -1.7548 H 1 UNK 0.2095 9 H1 1.6783 0.8893 0.3306 H 1 UNK 0.0583 10 H2 1.3518 -0.4316 -0.7736 H 1 UNK 0.0583 11 H3 -0.8528 -0.3971 -1.8625 H 1 UNK 0.2099 12 H4 -0.7021 0.1911 0.3714 H 1 UNK 0.0619 13 H5 -0.2993 2.8208 -0.8993 H 1 UNK 0.0326 14 H6 -0.0318 3.4151 1.8781 H 1 UNK 0.0269 15 H7 0.1825 1.9626 2.2441 H 1 UNK 0.0269 16 H8 -2.3913 1.4818 1.1248 H 1 UNK 0.0269 17 H9 -2.7001 2.9573 0.9955 H 1 UNK 0.0269 @BOND 1 1 2 1 2 3 4 1 3 2 4 1 4 4 5 1 5 5 7 1 6 5 6 1 7 7 6 1 8 1 8 1 9 2 9 1 10 2 10 1 11 3 11 1 12 4 12 1 13 5 13 1 14 6 14 1 15 6 15 1 16 7 16 1 17 7 17 1 @MOLECULE FDBF00324 24 24 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.9900 -1.7400 0.3720 C.3 1 UNK -0.0531 2 C1 1.1090 -3.2400 0.0420 C.3 1 UNK -0.0413 3 C2 0.2800 -4.0560 1.0530 C.3 1 UNK -0.0502 4 C3 0.3800 -5.5570 0.7130 C.3 1 UNK -0.0528 5 C4 1.8540 -6.0080 0.7650 C.3 1 UNK -0.0530 6 C5 2.6920 -5.1830 -0.2320 C.3 1 UNK -0.0528 7 C6 2.5840 -3.6850 0.1130 C.3 1 UNK -0.0502 8 C7 1.4690 -0.8890 -0.8230 C.3 1 UNK -0.0650 9 H -0.0320 -1.5055 0.5852 H 1 UNK 0.0265 10 H1 1.6014 -1.5212 1.2224 H 1 UNK 0.0265 11 H2 0.7402 -3.4083 -0.9482 H 1 UNK 0.0301 12 H3 -0.7435 -3.7476 1.0054 H 1 UNK 0.0268 13 H4 0.6590 -3.8894 2.0396 H 1 UNK 0.0268 14 H5 -0.1890 -6.1205 1.4226 H 1 UNK 0.0265 15 H6 -0.0053 -5.7224 -0.2714 H 1 UNK 0.0265 16 H7 2.2348 -5.8619 1.7542 H 1 UNK 0.0265 17 H8 1.9144 -7.0436 0.5028 H 1 UNK 0.0265 18 H9 3.7159 -5.4884 -0.1740 H 1 UNK 0.0265 19 H10 2.3240 -5.3455 -1.2235 H 1 UNK 0.0265 20 H11 3.1610 -3.1165 -0.5861 H 1 UNK 0.0268 21 H12 2.9560 -3.5217 1.1029 H 1 UNK 0.0268 22 H13 0.8624 -1.1019 -1.6783 H 1 UNK 0.0230 23 H14 2.4896 -1.1242 -1.0421 H 1 UNK 0.0230 24 H15 1.3871 0.1491 -0.5771 H 1 UNK 0.0230 @BOND 1 8 1 1 2 6 7 1 3 6 5 1 4 2 7 1 5 2 1 1 6 2 3 1 7 4 5 1 8 4 3 1 9 1 9 1 10 1 10 1 11 2 11 1 12 3 12 1 13 3 13 1 14 4 14 1 15 4 15 1 16 5 16 1 17 5 17 1 18 6 18 1 19 6 19 1 20 7 20 1 21 7 21 1 22 8 22 1 23 8 23 1 24 8 24 1 @MOLECULE FDBF00325 15 14 0 0 0 SMALL GASTEIGER @ATOM 1 C 7.1620 2.6880 0.5880 C.3 1 UNK 0.0575 2 C1 7.9810 1.5230 0.0040 C.3 1 UNK -0.0369 3 S 8.2240 4.0900 0.9880 S.3 1 UNK -0.1026 4 O 7.3740 5.1890 1.4040 O.3 1 UNK -0.2808 5 O1 9.2810 3.6430 1.8730 O.3 1 UNK -0.2808 6 C2 8.7870 0.8180 1.1090 C.3 1 UNK -0.0638 7 H 6.6693 2.3573 1.4784 H 1 UNK 0.0495 8 H1 6.4461 3.0009 -0.1431 H 1 UNK 0.0495 9 H2 8.6554 1.9032 -0.7346 H 1 UNK 0.0278 10 H3 7.3089 0.8163 -0.4361 H 1 UNK 0.0278 11 H4 6.7194 5.3714 0.7118 H 1 UNK 0.2417 12 H5 9.7592 2.9072 1.4597 H 1 UNK 0.2417 13 H6 9.4635 1.5154 1.5572 H 1 UNK 0.0230 14 H7 9.3405 0.0067 0.6843 H 1 UNK 0.0230 15 H8 8.1174 0.4416 1.8539 H 1 UNK 0.0230 @BOND 1 2 1 1 2 2 6 1 3 1 3 1 4 3 4 1 5 3 5 1 6 1 7 1 7 1 8 1 8 2 9 1 9 2 10 1 10 4 11 1 11 5 12 1 12 6 13 1 13 6 14 1 14 6 15 1 @MOLECULE FDBF00326 23 22 0 0 0 SMALL GASTEIGER @ATOM 1 C 7.1620 2.6880 0.5880 C.3 1 UNK 0.0635 2 C1 7.9810 1.5230 0.0040 C.3 1 UNK -0.0457 3 S 8.2240 4.0900 0.9880 S.O2 1 UNK -0.0265 4 O 7.3740 5.1890 1.4040 O.2 1 UNK -0.1739 5 O1 9.2810 3.6430 1.8730 O.2 1 UNK -0.1739 6 C2 8.9550 4.5190 -0.6060 C.3 1 UNK 0.0794 7 C3 9.8940 3.4020 -1.1010 C.3 1 UNK -0.0405 8 C4 9.7730 5.8140 -0.4470 C.3 1 UNK -0.0405 9 C5 7.8400 4.7480 -1.6430 C.3 1 UNK -0.0405 10 H 6.6693 2.3573 1.4784 H 1 UNK 0.0497 11 H1 6.4461 3.0009 -0.1431 H 1 UNK 0.0497 12 H2 8.7026 1.1980 0.7242 H 1 UNK 0.0245 13 H3 8.4837 1.8495 -0.8823 H 1 UNK 0.0245 14 H4 7.3260 0.7116 -0.2358 H 1 UNK 0.0245 15 H5 10.3130 3.6807 -2.0453 H 1 UNK 0.0251 16 H6 9.3402 2.4931 -1.2109 H 1 UNK 0.0251 17 H7 10.6808 3.2566 -0.3906 H 1 UNK 0.0251 18 H8 10.2108 6.0770 -1.3872 H 1 UNK 0.0251 19 H9 10.5465 5.6607 0.2762 H 1 UNK 0.0251 20 H10 9.1300 6.6041 -0.1195 H 1 UNK 0.0251 21 H11 8.2768 5.0020 -2.5862 H 1 UNK 0.0251 22 H12 7.2075 5.5468 -1.3162 H 1 UNK 0.0251 23 H13 7.2608 3.8543 -1.7472 H 1 UNK 0.0251 @BOND 1 9 6 1 2 7 6 1 3 6 8 1 4 6 3 1 5 2 1 1 6 1 3 1 7 3 4 2 8 3 5 2 9 1 10 1 10 1 11 1 11 2 12 1 12 2 13 1 13 2 14 1 14 7 15 1 15 7 16 1 16 7 17 1 17 8 18 1 18 8 19 1 19 8 20 1 20 9 21 1 21 9 22 1 22 9 23 1 @MOLECULE FDBF00327 20 20 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.6770 1.3860 -1.6590 O.3 1 UNK -0.3895 2 C 1.1760 0.6040 -0.5700 C.3 1 UNK 0.0785 3 O1 -1.0220 0.5270 -1.6210 O.3 1 UNK -0.3890 4 C1 -0.3390 0.8340 -0.4030 C.3 1 UNK 0.0836 5 C2 1.4690 -0.8890 -0.8230 C.3 1 UNK -0.0365 6 C3 -0.6050 2.3000 -0.0160 C.3 1 UNK -0.0125 7 C4 -0.3820 2.4790 1.4960 C.3 1 UNK -0.0475 8 C5 -1.8130 2.3620 0.9360 C.3 1 UNK -0.0475 9 H 2.6302 1.2336 -1.7548 H 1 UNK 0.2099 10 H1 1.6655 0.9051 0.3326 H 1 UNK 0.0616 11 H2 -0.8528 -0.3971 -1.8625 H 1 UNK 0.2099 12 H3 -0.7021 0.1911 0.3714 H 1 UNK 0.0622 13 H4 0.9834 -1.2000 -1.7243 H 1 UNK 0.0255 14 H5 1.1021 -1.4686 -0.0018 H 1 UNK 0.0255 15 H6 2.5248 -1.0341 -0.9184 H 1 UNK 0.0255 16 H7 -0.2993 2.8208 -0.8993 H 1 UNK 0.0326 17 H8 -0.0318 3.4151 1.8781 H 1 UNK 0.0269 18 H9 0.1825 1.9626 2.2441 H 1 UNK 0.0269 19 H10 -2.3913 1.4818 1.1248 H 1 UNK 0.0269 20 H11 -2.7001 2.9573 0.9955 H 1 UNK 0.0269 @BOND 1 1 2 1 2 3 4 1 3 5 2 1 4 2 4 1 5 4 6 1 6 6 8 1 7 6 7 1 8 8 7 1 9 1 9 1 10 2 10 1 11 3 11 1 12 4 12 1 13 5 13 1 14 5 14 1 15 5 15 1 16 6 16 1 17 7 17 1 18 7 18 1 19 8 19 1 20 8 20 1 @MOLECULE FDBF00328 16 15 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.6770 1.3860 -1.6590 O.3 1 UNK -0.3895 2 C 1.1760 0.6040 -0.5700 C.3 1 UNK 0.0780 3 C1 0.9900 -1.7400 0.3720 C.3 1 UNK -0.0629 4 C2 1.4690 -0.8890 -0.8230 C.3 1 UNK -0.0275 5 O1 -1.0220 0.5270 -1.6210 O.3 1 UNK -0.3925 6 C3 -0.3390 0.8340 -0.4030 C.3 1 UNK 0.0701 7 H 2.6302 1.2336 -1.7548 H 1 UNK 0.2099 8 H1 1.6655 0.9051 0.3326 H 1 UNK 0.0616 9 H2 1.1999 -2.7719 0.1819 H 1 UNK 0.0231 10 H3 -0.0637 -1.6087 0.5037 H 1 UNK 0.0231 11 H4 1.5018 -1.4295 1.2589 H 1 UNK 0.0231 12 H5 2.5224 -1.0247 -0.9530 H 1 UNK 0.0288 13 H6 0.9472 -1.2013 -1.7034 H 1 UNK 0.0288 14 H7 -1.9735 0.6752 -1.5043 H 1 UNK 0.2095 15 H8 -0.7084 0.2029 0.3781 H 1 UNK 0.0583 16 H9 -0.5112 1.8606 -0.1552 H 1 UNK 0.0583 @BOND 1 1 2 1 2 5 6 1 3 4 2 1 4 4 3 1 5 2 6 1 6 1 7 1 7 2 8 1 8 3 9 1 9 3 10 1 10 3 11 1 11 4 12 1 12 4 13 1 13 5 14 1 14 6 15 1 15 6 16 1 @MOLECULE FDBF00329 16 15 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.5330 -0.2070 0.8910 O.2 1 UNK -0.2795 2 C 3.8020 -0.7340 -0.1780 C.2 1 UNK 0.2002 3 N 2.8820 -1.1030 -1.0920 N.am 1 UNK -0.3131 4 O1 1.6770 1.3860 -1.6590 O.3 1 UNK -0.3932 5 C1 1.1760 0.6040 -0.5700 C.3 1 UNK 0.0623 6 C2 0.9900 -1.7400 0.3720 C.3 1 UNK -0.0445 7 C3 1.4690 -0.8890 -0.8230 C.3 1 UNK 0.0431 8 H 4.7959 -0.9076 -0.3950 H 1 UNK 0.1251 9 H1 3.1661 -1.5162 -1.9392 H 1 UNK 0.1488 10 H2 1.4908 2.3239 -1.4961 H 1 UNK 0.2095 11 H3 0.1194 0.7494 -0.4844 H 1 UNK 0.0575 12 H4 1.6558 0.9104 0.3360 H 1 UNK 0.0575 13 H5 1.1999 -2.7719 0.1819 H 1 UNK 0.0248 14 H6 -0.0637 -1.6087 0.5037 H 1 UNK 0.0248 15 H7 1.5018 -1.4295 1.2589 H 1 UNK 0.0248 16 H8 0.9259 -1.1994 -1.6911 H 1 UNK 0.0518 @BOND 1 4 5 1 2 3 7 1 3 3 2 am 4 7 5 1 5 7 6 1 6 2 1 2 7 2 8 1 8 3 9 1 9 4 10 1 10 5 11 1 11 5 12 1 12 6 13 1 13 6 14 1 14 6 15 1 15 7 16 1 @MOLECULE FDBF00330 16 15 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.5330 -0.2070 0.8910 O.2 1 UNK -0.2761 2 C 3.8020 -0.7340 -0.1780 C.2 1 UNK 0.2100 3 N 2.8820 -1.1030 -1.0920 N.am 1 UNK -0.3134 4 O1 1.6770 1.3860 -1.6590 O.3 1 UNK -0.3935 5 C1 1.1760 0.6040 -0.5700 C.3 1 UNK 0.0597 6 C2 5.2320 -0.9950 -0.5470 C.3 1 UNK 0.0121 7 C3 1.4690 -0.8890 -0.8230 C.3 1 UNK 0.0348 8 H 3.1661 -1.5162 -1.9392 H 1 UNK 0.1488 9 H1 1.4908 2.3239 -1.4961 H 1 UNK 0.2095 10 H2 0.1194 0.7494 -0.4844 H 1 UNK 0.0573 11 H3 1.6558 0.9104 0.3360 H 1 UNK 0.0573 12 H4 5.2728 -1.4582 -1.5107 H 1 UNK 0.0322 13 H5 5.6751 -1.6436 0.1795 H 1 UNK 0.0322 14 H6 5.7683 -0.0694 -0.5731 H 1 UNK 0.0322 15 H7 1.1880 -1.4525 0.0421 H 1 UNK 0.0484 16 H8 0.9069 -1.2076 -1.6759 H 1 UNK 0.0484 @BOND 1 4 5 1 2 3 7 1 3 3 2 am 4 7 5 1 5 6 2 1 6 2 1 2 7 3 8 1 8 4 9 1 9 5 10 1 10 5 11 1 11 6 12 1 12 6 13 1 13 6 14 1 14 7 15 1 15 7 16 1 @MOLECULE FDBF00331 28 28 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.6770 1.3860 -1.6590 O.3 1 UNK -0.3950 2 C 1.1760 0.6040 -0.5700 C.3 1 UNK 0.0442 3 C1 0.9900 -1.7400 0.3720 C.3 1 UNK -0.0481 4 C2 1.1090 -3.2400 0.0420 C.3 1 UNK -0.0410 5 C3 0.2800 -4.0560 1.0530 C.3 1 UNK -0.0502 6 C4 0.3800 -5.5570 0.7130 C.3 1 UNK -0.0528 7 C5 1.8540 -6.0080 0.7650 C.3 1 UNK -0.0530 8 C6 2.6920 -5.1830 -0.2320 C.3 1 UNK -0.0528 9 C7 2.5840 -3.6850 0.1130 C.3 1 UNK -0.0502 10 C8 1.4690 -0.8890 -0.8230 C.3 1 UNK -0.0295 11 H 1.4908 2.3239 -1.4961 H 1 UNK 0.2094 12 H1 0.1194 0.7494 -0.4844 H 1 UNK 0.0557 13 H2 1.6558 0.9104 0.3360 H 1 UNK 0.0557 14 H3 -0.0320 -1.5055 0.5852 H 1 UNK 0.0269 15 H4 1.6014 -1.5212 1.2224 H 1 UNK 0.0269 16 H5 0.7402 -3.4083 -0.9482 H 1 UNK 0.0301 17 H6 -0.7435 -3.7476 1.0054 H 1 UNK 0.0268 18 H7 0.6590 -3.8894 2.0396 H 1 UNK 0.0268 19 H8 -0.1890 -6.1205 1.4226 H 1 UNK 0.0265 20 H9 -0.0053 -5.7224 -0.2714 H 1 UNK 0.0265 21 H10 2.2348 -5.8619 1.7542 H 1 UNK 0.0265 22 H11 1.9144 -7.0436 0.5028 H 1 UNK 0.0265 23 H12 3.7159 -5.4884 -0.1740 H 1 UNK 0.0265 24 H13 2.3240 -5.3455 -1.2235 H 1 UNK 0.0265 25 H14 3.1610 -3.1165 -0.5861 H 1 UNK 0.0268 26 H15 2.9560 -3.5217 1.1029 H 1 UNK 0.0268 27 H16 2.5224 -1.0247 -0.9530 H 1 UNK 0.0287 28 H17 0.9472 -1.2013 -1.7034 H 1 UNK 0.0287 @BOND 1 1 2 1 2 10 2 1 3 10 3 1 4 8 9 1 5 8 7 1 6 4 9 1 7 4 3 1 8 4 5 1 9 6 7 1 10 6 5 1 11 1 11 1 12 2 12 1 13 2 13 1 14 3 14 1 15 3 15 1 16 4 16 1 17 5 17 1 18 5 18 1 19 6 19 1 20 6 20 1 21 7 21 1 22 7 22 1 23 8 23 1 24 8 24 1 25 9 25 1 26 9 26 1 27 10 27 1 28 10 28 1 @MOLECULE FDBF00332 28 28 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.5330 -0.2070 0.8910 O.2 1 UNK -0.2795 2 C 3.8020 -0.7340 -0.1780 C.2 1 UNK 0.1999 3 N 2.8820 -1.1030 -1.0920 N.am 1 UNK -0.3179 4 C1 0.9900 -1.7400 0.3720 C.3 1 UNK -0.0346 5 C2 1.1090 -3.2400 0.0420 C.3 1 UNK -0.0396 6 C3 0.2800 -4.0560 1.0530 C.3 1 UNK -0.0502 7 C4 0.3800 -5.5570 0.7130 C.3 1 UNK -0.0528 8 C5 1.8540 -6.0080 0.7650 C.3 1 UNK -0.0530 9 C6 2.6920 -5.1830 -0.2320 C.3 1 UNK -0.0528 10 C7 2.5840 -3.6850 0.1130 C.3 1 UNK -0.0502 11 C8 1.4690 -0.8890 -0.8230 C.3 1 UNK 0.0116 12 H 4.7959 -0.9076 -0.3950 H 1 UNK 0.1251 13 H1 3.1661 -1.5162 -1.9392 H 1 UNK 0.1484 14 H2 -0.0320 -1.5055 0.5852 H 1 UNK 0.0283 15 H3 1.6014 -1.5212 1.2224 H 1 UNK 0.0283 16 H4 0.7402 -3.4083 -0.9482 H 1 UNK 0.0301 17 H5 -0.7435 -3.7476 1.0054 H 1 UNK 0.0268 18 H6 0.6590 -3.8894 2.0396 H 1 UNK 0.0268 19 H7 -0.1890 -6.1205 1.4226 H 1 UNK 0.0265 20 H8 -0.0053 -5.7224 -0.2714 H 1 UNK 0.0265 21 H9 2.2348 -5.8619 1.7542 H 1 UNK 0.0265 22 H10 1.9144 -7.0436 0.5028 H 1 UNK 0.0265 23 H11 3.7159 -5.4884 -0.1740 H 1 UNK 0.0265 24 H12 2.3240 -5.3455 -1.2235 H 1 UNK 0.0265 25 H13 3.1610 -3.1165 -0.5861 H 1 UNK 0.0268 26 H14 2.9560 -3.5217 1.1029 H 1 UNK 0.0268 27 H15 0.9043 -1.1582 -1.6911 H 1 UNK 0.0462 28 H16 1.3239 0.1433 -0.5819 H 1 UNK 0.0462 @BOND 1 3 11 1 2 3 2 am 3 11 4 1 4 9 10 1 5 9 8 1 6 2 1 2 7 5 10 1 8 5 4 1 9 5 6 1 10 7 8 1 11 7 6 1 12 2 12 1 13 3 13 1 14 4 14 1 15 4 15 1 16 5 16 1 17 6 17 1 18 6 18 1 19 7 19 1 20 7 20 1 21 8 21 1 22 8 22 1 23 9 23 1 24 9 24 1 25 10 25 1 26 10 26 1 27 11 27 1 28 11 28 1 @MOLECULE FDBF00333 19 19 0 0 0 SMALL GASTEIGER @ATOM 1 C 5.6340 -2.4260 -0.1390 C.3 1 UNK 0.0046 2 C1 5.2320 -0.9950 -0.5470 C.3 1 UNK 0.0167 3 N 7.9150 -2.4060 0.9680 N.ar 1 UNK -0.3481 4 C2 7.1540 -2.5550 -0.1290 C.ar 1 UNK 0.0368 5 C3 7.9850 -2.8330 -1.2120 C.ar 1 UNK 0.0484 6 N1 9.2250 -2.8240 -0.6830 N.ar 1 UNK -0.2440 7 C4 9.2100 -2.5700 0.6410 C.ar 1 UNK 0.0935 8 O 7.2840 0.2570 -1.8510 O.2 1 UNK -0.2795 9 C5 7.0880 0.5320 -0.6780 C.2 1 UNK 0.2000 10 N2 6.1010 -0.0060 0.0640 N.am 1 UNK -0.3175 11 H 5.2233 -3.1232 -0.8391 H 1 UNK 0.0343 12 H1 5.2563 -2.6324 0.8406 H 1 UNK 0.0343 13 H2 4.2248 -0.8139 -0.2345 H 1 UNK 0.0465 14 H3 5.3209 -0.9105 -1.6099 H 1 UNK 0.0465 15 H4 7.5775 -2.2075 1.8713 H 1 UNK 0.1665 16 H5 7.7140 -3.0059 -2.1927 H 1 UNK 0.0848 17 H6 10.0237 -2.5131 1.2732 H 1 UNK 0.1027 18 H7 7.7154 1.2170 -0.2284 H 1 UNK 0.1251 19 H8 5.9717 0.2660 1.0013 H 1 UNK 0.1484 @BOND 1 8 9 2 2 5 6 ar 3 5 4 ar 4 6 7 ar 5 9 10 am 6 2 1 1 7 2 10 1 8 1 4 1 9 4 3 ar 10 7 3 ar 11 1 11 1 12 1 12 1 13 2 13 1 14 2 14 1 15 3 15 1 16 5 16 1 17 7 17 1 18 9 18 1 19 10 19 1 @MOLECULE FDBF00334 15 14 0 0 0 SMALL GASTEIGER @ATOM 1 C 7.1620 2.6880 0.5880 C.3 1 UNK -0.0544 2 C1 7.9810 1.5230 0.0040 C.3 1 UNK 0.0297 3 C2 8.7870 0.8180 1.1090 C.3 1 UNK -0.0544 4 O 7.2840 0.2570 -1.8510 O.2 1 UNK -0.2757 5 C3 7.0880 0.5320 -0.6780 C.2 1 UNK 0.2130 6 N 6.1010 -0.0060 0.0640 N.am 1 UNK -0.3291 7 H 6.6100 3.1639 -0.1954 H 1 UNK 0.0237 8 H1 7.8232 3.3974 1.0401 H 1 UNK 0.0237 9 H2 6.4835 2.3126 1.3253 H 1 UNK 0.0237 10 H3 8.6591 1.9300 -0.7167 H 1 UNK 0.0389 11 H4 8.1153 0.4081 1.8341 H 1 UNK 0.0237 12 H5 9.4359 1.5245 1.5831 H 1 UNK 0.0237 13 H6 9.3703 0.0312 0.6782 H 1 UNK 0.0237 14 H7 5.4862 -0.6625 -0.3363 H 1 UNK 0.1449 15 H8 5.9944 0.2573 1.0066 H 1 UNK 0.1449 @BOND 1 4 5 2 2 5 2 1 3 5 6 am 4 2 1 1 5 2 3 1 6 1 7 1 7 1 8 1 8 1 9 1 9 2 10 1 10 3 11 1 11 3 12 1 12 3 13 1 13 6 14 1 14 6 15 1 @MOLECULE FDBF00335 19 18 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.9900 -1.7400 0.3720 C.3 1 UNK -0.0445 2 C1 5.2320 -0.9950 -0.5470 C.3 1 UNK 0.0122 3 O 3.5330 -0.2070 0.8910 O.2 1 UNK -0.2761 4 C2 3.8020 -0.7340 -0.1780 C.2 1 UNK 0.2102 5 N 2.8820 -1.1030 -1.0920 N.am 1 UNK -0.3108 6 O1 1.6770 1.3860 -1.6590 O.3 1 UNK -0.3932 7 C3 1.1760 0.6040 -0.5700 C.3 1 UNK 0.0623 8 C4 1.4690 -0.8890 -0.8230 C.3 1 UNK 0.0434 9 H 1.1999 -2.7719 0.1819 H 1 UNK 0.0248 10 H1 -0.0637 -1.6087 0.5037 H 1 UNK 0.0248 11 H2 1.5018 -1.4295 1.2589 H 1 UNK 0.0248 12 H3 5.2728 -1.4582 -1.5107 H 1 UNK 0.0322 13 H4 5.6751 -1.6436 0.1795 H 1 UNK 0.0322 14 H5 5.7683 -0.0694 -0.5731 H 1 UNK 0.0322 15 H6 3.1661 -1.5162 -1.9392 H 1 UNK 0.1490 16 H7 1.4908 2.3239 -1.4961 H 1 UNK 0.2095 17 H8 0.1194 0.7494 -0.4844 H 1 UNK 0.0575 18 H9 1.6558 0.9104 0.3360 H 1 UNK 0.0575 19 H10 0.9259 -1.1994 -1.6911 H 1 UNK 0.0518 @BOND 1 6 7 1 2 5 8 1 3 5 4 am 4 8 7 1 5 8 1 1 6 2 4 1 7 4 3 2 8 1 9 1 9 1 10 1 10 1 11 1 11 2 12 1 12 2 13 1 13 2 14 1 14 5 15 1 15 6 16 1 16 7 17 1 17 7 18 1 18 8 19 1 @MOLECULE FDBF00336 19 18 0 0 0 SMALL GASTEIGER @ATOM 1 C 5.6340 -2.4260 -0.1390 C.3 1 UNK -0.0570 2 C1 5.2320 -0.9950 -0.5470 C.3 1 UNK 0.0211 3 O 3.5330 -0.2070 0.8910 O.2 1 UNK -0.2758 4 C2 3.8020 -0.7340 -0.1780 C.2 1 UNK 0.2128 5 N 2.8820 -1.1030 -1.0920 N.am 1 UNK -0.3131 6 O1 1.6770 1.3860 -1.6590 O.3 1 UNK -0.3935 7 C3 1.1760 0.6040 -0.5700 C.3 1 UNK 0.0597 8 C4 1.4690 -0.8890 -0.8230 C.3 1 UNK 0.0348 9 H 6.6551 -2.5998 -0.4072 H 1 UNK 0.0234 10 H1 5.0074 -3.1305 -0.6450 H 1 UNK 0.0234 11 H2 5.5185 -2.5411 0.9185 H 1 UNK 0.0234 12 H3 5.8614 -0.2931 -0.0409 H 1 UNK 0.0356 13 H4 5.3444 -0.8891 -1.6058 H 1 UNK 0.0356 14 H5 3.1661 -1.5162 -1.9392 H 1 UNK 0.1488 15 H6 1.4908 2.3239 -1.4961 H 1 UNK 0.2095 16 H7 0.1194 0.7494 -0.4844 H 1 UNK 0.0573 17 H8 1.6558 0.9104 0.3360 H 1 UNK 0.0573 18 H9 1.1880 -1.4525 0.0421 H 1 UNK 0.0484 19 H10 0.9069 -1.2076 -1.6759 H 1 UNK 0.0484 @BOND 1 6 7 1 2 5 8 1 3 5 4 am 4 8 7 1 5 2 4 1 6 2 1 1 7 4 3 2 8 1 9 1 9 1 10 1 10 1 11 1 11 2 12 1 12 2 13 1 13 5 14 1 14 6 15 1 15 7 16 1 16 7 17 1 17 8 18 1 18 8 19 1 @MOLECULE FDBF00337 31 31 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.9900 -1.7400 0.3720 C.3 1 UNK -0.0345 2 C1 5.2320 -0.9950 -0.5470 C.3 1 UNK 0.0121 3 O 3.5330 -0.2070 0.8910 O.2 1 UNK -0.2761 4 C2 3.8020 -0.7340 -0.1780 C.2 1 UNK 0.2099 5 N 2.8820 -1.1030 -1.0920 N.am 1 UNK -0.3155 6 C3 1.4690 -0.8890 -0.8230 C.3 1 UNK 0.0118 7 C4 1.1090 -3.2400 0.0420 C.3 1 UNK -0.0396 8 C5 0.2800 -4.0560 1.0530 C.3 1 UNK -0.0502 9 C6 0.3800 -5.5570 0.7130 C.3 1 UNK -0.0528 10 C7 1.8540 -6.0080 0.7650 C.3 1 UNK -0.0530 11 C8 2.6920 -5.1830 -0.2320 C.3 1 UNK -0.0528 12 C9 2.5840 -3.6850 0.1130 C.3 1 UNK -0.0502 13 H -0.0320 -1.5055 0.5852 H 1 UNK 0.0283 14 H1 1.6014 -1.5212 1.2224 H 1 UNK 0.0283 15 H2 5.2728 -1.4582 -1.5107 H 1 UNK 0.0322 16 H3 5.6751 -1.6436 0.1795 H 1 UNK 0.0322 17 H4 5.7683 -0.0694 -0.5731 H 1 UNK 0.0322 18 H5 3.1661 -1.5162 -1.9392 H 1 UNK 0.1487 19 H6 0.9043 -1.1582 -1.6911 H 1 UNK 0.0462 20 H7 1.3239 0.1433 -0.5819 H 1 UNK 0.0462 21 H8 0.7402 -3.4083 -0.9482 H 1 UNK 0.0301 22 H9 -0.7435 -3.7476 1.0054 H 1 UNK 0.0268 23 H10 0.6590 -3.8894 2.0396 H 1 UNK 0.0268 24 H11 -0.1890 -6.1205 1.4226 H 1 UNK 0.0265 25 H12 -0.0053 -5.7224 -0.2714 H 1 UNK 0.0265 26 H13 2.2348 -5.8619 1.7542 H 1 UNK 0.0265 27 H14 1.9144 -7.0436 0.5028 H 1 UNK 0.0265 28 H15 3.7159 -5.4884 -0.1740 H 1 UNK 0.0265 29 H16 2.3240 -5.3455 -1.2235 H 1 UNK 0.0265 30 H17 3.1610 -3.1165 -0.5861 H 1 UNK 0.0268 31 H18 2.9560 -3.5217 1.1029 H 1 UNK 0.0268 @BOND 1 5 6 1 2 5 4 am 3 6 1 1 4 2 4 1 5 11 12 1 6 11 10 1 7 4 3 2 8 7 12 1 9 7 1 1 10 7 8 1 11 9 10 1 12 9 8 1 13 1 13 1 14 1 14 1 15 2 15 1 16 2 16 1 17 2 17 1 18 5 18 1 19 6 19 1 20 6 20 1 21 7 21 1 22 8 22 1 23 8 23 1 24 9 24 1 25 9 25 1 26 10 26 1 27 10 27 1 28 11 28 1 29 11 29 1 30 12 30 1 31 12 31 1 @MOLECULE FDBF00338 19 18 0 0 0 SMALL GASTEIGER @ATOM 1 C 7.9810 1.5230 0.0040 C.3 1 UNK 0.0122 2 C1 5.2320 -0.9950 -0.5470 C.3 1 UNK 0.0881 3 O 3.5330 -0.2070 0.8910 O.2 1 UNK -0.2741 4 C2 3.8020 -0.7340 -0.1780 C.2 1 UNK 0.2300 5 N 2.8820 -1.1030 -1.0920 N.am 1 UNK -0.3171 6 C3 1.4690 -0.8890 -0.8230 C.3 1 UNK 0.0001 7 O1 7.2840 0.2570 -1.8510 O.2 1 UNK -0.2761 8 C4 7.0880 0.5320 -0.6780 C.2 1 UNK 0.2103 9 N1 6.1010 -0.0060 0.0640 N.am 1 UNK -0.3069 10 H 8.7183 1.8737 -0.6876 H 1 UNK 0.0322 11 H1 8.4657 1.0539 0.8346 H 1 UNK 0.0322 12 H2 7.3968 2.3491 0.3520 H 1 UNK 0.0322 13 H3 5.3360 -0.9465 -1.6108 H 1 UNK 0.0558 14 H4 5.5097 -1.9662 -0.1942 H 1 UNK 0.0558 15 H5 3.1661 -1.5162 -1.9392 H 1 UNK 0.1484 16 H6 1.3540 -0.4332 0.1382 H 1 UNK 0.0426 17 H7 0.9572 -1.8286 -0.8357 H 1 UNK 0.0426 18 H8 1.0562 -0.2478 -1.5735 H 1 UNK 0.0426 19 H9 5.9717 0.2660 1.0013 H 1 UNK 0.1492 @BOND 1 7 8 2 2 5 6 1 3 5 4 am 4 8 1 1 5 8 9 am 6 2 4 1 7 2 9 1 8 4 3 2 9 1 10 1 10 1 11 1 11 1 12 1 12 2 13 1 13 2 14 1 14 5 15 1 15 6 16 1 16 6 17 1 17 6 18 1 18 9 19 1 @MOLECULE FDBF00339 22 22 0 0 0 SMALL GASTEIGER @ATOM 1 C 5.6340 -2.4260 -0.1390 C.3 1 UNK -0.0028 2 C1 5.2320 -0.9950 -0.5470 C.3 1 UNK 0.0293 3 O 3.5330 -0.2070 0.8910 O.2 1 UNK -0.2758 4 C2 3.8020 -0.7340 -0.1780 C.2 1 UNK 0.2131 5 N 2.8820 -1.1030 -1.0920 N.am 1 UNK -0.3184 6 C3 1.4690 -0.8890 -0.8230 C.3 1 UNK 0.0001 7 N1 7.9150 -2.4060 0.9680 N.ar 1 UNK -0.3482 8 C4 7.1540 -2.5550 -0.1290 C.ar 1 UNK 0.0358 9 C5 7.9850 -2.8330 -1.2120 C.ar 1 UNK 0.0484 10 N2 9.2250 -2.8240 -0.6830 N.ar 1 UNK -0.2440 11 C6 9.2100 -2.5700 0.6410 C.ar 1 UNK 0.0935 12 H 5.2233 -3.1232 -0.8391 H 1 UNK 0.0333 13 H1 5.2563 -2.6324 0.8406 H 1 UNK 0.0333 14 H2 5.8614 -0.2931 -0.0409 H 1 UNK 0.0362 15 H3 5.3444 -0.8891 -1.6058 H 1 UNK 0.0362 16 H4 3.1661 -1.5162 -1.9392 H 1 UNK 0.1484 17 H5 1.3540 -0.4332 0.1382 H 1 UNK 0.0426 18 H6 0.9572 -1.8286 -0.8357 H 1 UNK 0.0426 19 H7 1.0562 -0.2478 -1.5735 H 1 UNK 0.0426 20 H8 7.5775 -2.2075 1.8713 H 1 UNK 0.1665 21 H9 7.7140 -3.0059 -2.1927 H 1 UNK 0.0848 22 H10 10.0237 -2.5131 1.2732 H 1 UNK 0.1027 @BOND 1 9 10 ar 2 9 8 ar 3 5 6 1 4 5 4 am 5 10 11 ar 6 2 4 1 7 2 1 1 8 4 3 2 9 1 8 1 10 8 7 ar 11 11 7 ar 12 1 12 1 13 1 13 1 14 2 14 1 15 2 15 1 16 5 16 1 17 6 17 1 18 6 18 1 19 6 19 1 20 7 20 1 21 9 21 1 22 11 22 1 @MOLECULE FDBF00340 22 22 0 0 0 SMALL GASTEIGER @ATOM 1 C 7.9810 1.5230 0.0040 C.3 1 UNK 0.0121 2 C1 5.6340 -2.4260 -0.1390 C.3 1 UNK 0.0046 3 C2 5.2320 -0.9950 -0.5470 C.3 1 UNK 0.0170 4 N 7.9150 -2.4060 0.9680 N.ar 1 UNK -0.3481 5 C3 7.1540 -2.5550 -0.1290 C.ar 1 UNK 0.0368 6 C4 7.9850 -2.8330 -1.2120 C.ar 1 UNK 0.0484 7 N1 9.2250 -2.8240 -0.6830 N.ar 1 UNK -0.2440 8 C5 9.2100 -2.5700 0.6410 C.ar 1 UNK 0.0935 9 O 7.2840 0.2570 -1.8510 O.2 1 UNK -0.2761 10 C6 7.0880 0.5320 -0.6780 C.2 1 UNK 0.2099 11 N2 6.1010 -0.0060 0.0640 N.am 1 UNK -0.3152 12 H 8.7183 1.8737 -0.6876 H 1 UNK 0.0322 13 H1 8.4657 1.0539 0.8346 H 1 UNK 0.0322 14 H2 7.3968 2.3491 0.3520 H 1 UNK 0.0322 15 H3 5.2233 -3.1232 -0.8391 H 1 UNK 0.0343 16 H4 5.2563 -2.6324 0.8406 H 1 UNK 0.0343 17 H5 4.2248 -0.8139 -0.2345 H 1 UNK 0.0466 18 H6 5.3209 -0.9105 -1.6099 H 1 UNK 0.0466 19 H7 7.5775 -2.2075 1.8713 H 1 UNK 0.1665 20 H8 7.7140 -3.0059 -2.1927 H 1 UNK 0.0848 21 H9 10.0237 -2.5131 1.2732 H 1 UNK 0.1027 22 H10 5.9717 0.2660 1.0013 H 1 UNK 0.1487 @BOND 1 9 10 2 2 6 7 ar 3 6 5 ar 4 7 8 ar 5 10 1 1 6 10 11 am 7 3 2 1 8 3 11 1 9 2 5 1 10 5 4 ar 11 8 4 ar 12 1 12 1 13 1 13 1 14 1 14 1 15 2 15 1 16 2 16 1 17 3 17 1 18 3 18 1 19 4 19 1 20 6 20 1 21 8 21 1 22 11 22 1 @MOLECULE FDBF00341 18 17 0 0 0 SMALL GASTEIGER @ATOM 1 C 7.1620 2.6880 0.5880 C.3 1 UNK -0.0544 2 C1 7.9810 1.5230 0.0040 C.3 1 UNK 0.0299 3 C2 5.2320 -0.9950 -0.5470 C.3 1 UNK 0.0001 4 C3 8.7870 0.8180 1.1090 C.3 1 UNK -0.0544 5 O 7.2840 0.2570 -1.8510 O.2 1 UNK -0.2755 6 C4 7.0880 0.5320 -0.6780 C.2 1 UNK 0.2153 7 N 6.1010 -0.0060 0.0640 N.am 1 UNK -0.3182 8 H 6.6100 3.1639 -0.1954 H 1 UNK 0.0237 9 H1 7.8232 3.3974 1.0401 H 1 UNK 0.0237 10 H2 6.4835 2.3126 1.3253 H 1 UNK 0.0237 11 H3 8.6591 1.9300 -0.7167 H 1 UNK 0.0389 12 H4 4.5059 -1.3220 0.1677 H 1 UNK 0.0426 13 H5 5.8157 -1.8314 -0.8706 H 1 UNK 0.0426 14 H6 4.7338 -0.5608 -1.3885 H 1 UNK 0.0426 15 H7 8.1153 0.4081 1.8341 H 1 UNK 0.0237 16 H8 9.4359 1.5245 1.5831 H 1 UNK 0.0237 17 H9 9.3703 0.0312 0.6782 H 1 UNK 0.0237 18 H10 5.9717 0.2660 1.0013 H 1 UNK 0.1484 @BOND 1 5 6 2 2 6 2 1 3 6 7 am 4 3 7 1 5 2 1 1 6 2 4 1 7 1 8 1 8 1 9 1 9 1 10 1 10 2 11 1 11 3 12 1 12 3 13 1 13 3 14 1 14 4 15 1 15 4 16 1 16 4 17 1 17 7 18 1 @MOLECULE FDBF00342 25 25 0 0 0 SMALL GASTEIGER @ATOM 1 C 7.1620 2.6880 0.5880 C.3 1 UNK -0.0538 2 C1 7.9810 1.5230 0.0040 C.3 1 UNK 0.0365 3 C2 10.2360 0.7120 0.6480 C.ar 1 UNK -0.0467 4 C3 10.5540 -0.0180 -0.5000 C.ar 1 UNK -0.0586 5 C4 11.8800 -0.0950 -0.9330 C.ar 1 UNK -0.0615 6 C5 12.8870 0.5570 -0.2170 C.ar 1 UNK -0.0617 7 C6 12.5700 1.2770 0.9380 C.ar 1 UNK -0.0615 8 C7 11.2450 1.3500 1.3740 C.ar 1 UNK -0.0586 9 C8 8.7870 0.8180 1.1090 C.3 1 UNK -0.0168 10 O 7.2840 0.2570 -1.8510 O.2 1 UNK -0.2757 11 C9 7.0880 0.5320 -0.6780 C.2 1 UNK 0.2136 12 N 6.1010 -0.0060 0.0640 N.am 1 UNK -0.3291 13 H 6.6100 3.1639 -0.1954 H 1 UNK 0.0237 14 H1 7.8232 3.3974 1.0401 H 1 UNK 0.0237 15 H2 6.4835 2.3126 1.3253 H 1 UNK 0.0237 16 H3 8.6591 1.9300 -0.7167 H 1 UNK 0.0394 17 H4 9.8097 -0.5001 -1.0279 H 1 UNK 0.0620 18 H5 12.1156 -0.6333 -1.7814 H 1 UNK 0.0618 19 H6 13.8655 0.5069 -0.5412 H 1 UNK 0.0618 20 H7 13.3149 1.7548 1.4689 H 1 UNK 0.0618 21 H8 11.0115 1.8746 2.2315 H 1 UNK 0.0620 22 H9 8.3887 -0.1604 1.2796 H 1 UNK 0.0320 23 H10 8.7292 1.3747 2.0209 H 1 UNK 0.0320 24 H11 5.4862 -0.6625 -0.3363 H 1 UNK 0.1449 25 H12 5.9944 0.2573 1.0066 H 1 UNK 0.1449 @BOND 1 10 11 2 2 5 4 ar 3 5 6 ar 4 11 2 1 5 11 12 am 6 4 3 ar 7 6 7 ar 8 2 1 1 9 2 9 1 10 3 9 1 11 3 8 ar 12 7 8 ar 13 1 13 1 14 1 14 1 15 1 15 1 16 2 16 1 17 4 17 1 18 5 18 1 19 6 19 1 20 7 20 1 21 8 21 1 22 9 22 1 23 9 23 1 24 12 24 1 25 12 25 1 @MOLECULE FDBF00343 23 23 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.9900 -1.7400 0.3720 C.3 1 UNK -0.0629 2 O 1.6770 1.3860 -1.6590 O.3 1 UNK -0.3892 3 C1 1.1760 0.6040 -0.5700 C.3 1 UNK 0.0811 4 O1 -1.0220 0.5270 -1.6210 O.3 1 UNK -0.3890 5 C2 -0.3390 0.8340 -0.4030 C.3 1 UNK 0.0838 6 C3 1.4690 -0.8890 -0.8230 C.3 1 UNK -0.0273 7 C4 -0.6050 2.3000 -0.0160 C.3 1 UNK -0.0125 8 C5 -0.3820 2.4790 1.4960 C.3 1 UNK -0.0475 9 C6 -1.8130 2.3620 0.9360 C.3 1 UNK -0.0475 10 H 1.1999 -2.7719 0.1819 H 1 UNK 0.0231 11 H1 -0.0637 -1.6087 0.5037 H 1 UNK 0.0231 12 H2 1.5018 -1.4295 1.2589 H 1 UNK 0.0231 13 H3 2.6302 1.2336 -1.7548 H 1 UNK 0.2099 14 H4 1.6655 0.9051 0.3326 H 1 UNK 0.0619 15 H5 -0.8528 -0.3971 -1.8625 H 1 UNK 0.2099 16 H6 -0.7021 0.1911 0.3714 H 1 UNK 0.0622 17 H7 2.5224 -1.0247 -0.9530 H 1 UNK 0.0288 18 H8 0.9472 -1.2013 -1.7034 H 1 UNK 0.0288 19 H9 -0.2993 2.8208 -0.8993 H 1 UNK 0.0326 20 H10 -0.0318 3.4151 1.8781 H 1 UNK 0.0269 21 H11 0.1825 1.9626 2.2441 H 1 UNK 0.0269 22 H12 -2.3913 1.4818 1.1248 H 1 UNK 0.0269 23 H13 -2.7001 2.9573 0.9955 H 1 UNK 0.0269 @BOND 1 2 3 1 2 4 5 1 3 6 3 1 4 6 1 1 5 3 5 1 6 5 7 1 7 7 9 1 8 7 8 1 9 9 8 1 10 1 10 1 11 1 11 1 12 1 12 1 13 2 13 1 14 3 14 1 15 4 15 1 16 5 16 1 17 6 17 1 18 6 18 1 19 7 19 1 20 8 20 1 21 8 21 1 22 9 22 1 23 9 23 1 @MOLECULE FDBF00344 26 25 0 0 0 SMALL GASTEIGER @ATOM 1 C 7.1620 2.6880 0.5880 C.3 1 UNK 0.0661 2 C1 7.9810 1.5230 0.0040 C.3 1 UNK -0.0364 3 C2 8.7870 0.8180 1.1090 C.3 1 UNK -0.0638 4 C3 8.9550 4.5190 -0.6060 C.3 1 UNK 0.0794 5 C4 9.8940 3.4020 -1.1010 C.3 1 UNK -0.0405 6 C5 9.7730 5.8140 -0.4470 C.3 1 UNK -0.0405 7 C6 7.8400 4.7480 -1.6430 C.3 1 UNK -0.0405 8 S 8.2240 4.0900 0.9880 S.O2 1 UNK -0.0262 9 O 7.3740 5.1890 1.4040 O.2 1 UNK -0.1738 10 O1 9.2810 3.6430 1.8730 O.2 1 UNK -0.1738 11 H 6.6693 2.3573 1.4784 H 1 UNK 0.0500 12 H1 6.4461 3.0009 -0.1431 H 1 UNK 0.0500 13 H2 8.6554 1.9032 -0.7346 H 1 UNK 0.0278 14 H3 7.3089 0.8163 -0.4361 H 1 UNK 0.0278 15 H4 9.4635 1.5154 1.5572 H 1 UNK 0.0230 16 H5 9.3405 0.0067 0.6843 H 1 UNK 0.0230 17 H6 8.1174 0.4416 1.8539 H 1 UNK 0.0230 18 H7 10.3130 3.6807 -2.0453 H 1 UNK 0.0251 19 H8 9.3402 2.4931 -1.2109 H 1 UNK 0.0251 20 H9 10.6808 3.2566 -0.3906 H 1 UNK 0.0251 21 H10 10.2108 6.0770 -1.3872 H 1 UNK 0.0251 22 H11 10.5465 5.6607 0.2762 H 1 UNK 0.0251 23 H12 9.1300 6.6041 -0.1195 H 1 UNK 0.0251 24 H13 8.2768 5.0020 -2.5862 H 1 UNK 0.0251 25 H14 7.2075 5.5468 -1.3162 H 1 UNK 0.0251 26 H15 7.2608 3.8543 -1.7472 H 1 UNK 0.0251 @BOND 1 7 4 1 2 5 4 1 3 4 6 1 4 4 8 1 5 2 1 1 6 2 3 1 7 1 8 1 8 8 9 2 9 8 10 2 10 1 11 1 11 1 12 1 12 2 13 1 13 2 14 1 14 3 15 1 15 3 16 1 16 3 17 1 17 5 18 1 18 5 19 1 19 5 20 1 20 6 21 1 21 6 22 1 22 6 23 1 23 7 24 1 24 7 25 1 25 7 26 1 @MOLECULE FDBF00345 22 21 0 0 0 SMALL GASTEIGER @ATOM 1 C 5.6340 -2.4260 -0.1390 C.3 1 UNK -0.0570 2 C1 5.2320 -0.9950 -0.5470 C.3 1 UNK 0.0211 3 O 3.5330 -0.2070 0.8910 O.2 1 UNK -0.2758 4 C2 3.8020 -0.7340 -0.1780 C.2 1 UNK 0.2130 5 N 2.8820 -1.1030 -1.0920 N.am 1 UNK -0.3105 6 O1 1.6770 1.3860 -1.6590 O.3 1 UNK -0.3932 7 C3 1.1760 0.6040 -0.5700 C.3 1 UNK 0.0623 8 C4 1.4690 -0.8890 -0.8230 C.3 1 UNK 0.0434 9 C5 0.9900 -1.7400 0.3720 C.3 1 UNK -0.0445 10 H 6.6551 -2.5998 -0.4072 H 1 UNK 0.0234 11 H1 5.0074 -3.1305 -0.6450 H 1 UNK 0.0234 12 H2 5.5185 -2.5411 0.9185 H 1 UNK 0.0234 13 H3 5.8614 -0.2931 -0.0409 H 1 UNK 0.0356 14 H4 5.3444 -0.8891 -1.6058 H 1 UNK 0.0356 15 H5 3.1661 -1.5162 -1.9392 H 1 UNK 0.1490 16 H6 1.4908 2.3239 -1.4961 H 1 UNK 0.2095 17 H7 0.1194 0.7494 -0.4844 H 1 UNK 0.0575 18 H8 1.6558 0.9104 0.3360 H 1 UNK 0.0575 19 H9 0.9259 -1.1994 -1.6911 H 1 UNK 0.0518 20 H10 1.5203 -1.4469 1.2539 H 1 UNK 0.0248 21 H11 1.1765 -2.7742 0.1708 H 1 UNK 0.0248 22 H12 -0.0589 -1.5889 0.5198 H 1 UNK 0.0248 @BOND 1 6 7 1 2 5 8 1 3 5 4 am 4 8 7 1 5 8 9 1 6 2 4 1 7 2 1 1 8 4 3 2 9 1 10 1 10 1 11 1 11 1 12 1 12 2 13 1 13 2 14 1 14 5 15 1 15 6 16 1 16 7 17 1 17 7 18 1 18 8 19 1 19 9 20 1 20 9 21 1 21 9 22 1 @MOLECULE FDBF00346 22 21 0 0 0 SMALL GASTEIGER @ATOM 1 C 7.9810 1.5230 0.0040 C.3 1 UNK 0.0122 2 C1 0.9900 -1.7400 0.3720 C.3 1 UNK -0.0495 3 C2 5.2320 -0.9950 -0.5470 C.3 1 UNK 0.0881 4 O 3.5330 -0.2070 0.8910 O.2 1 UNK -0.2741 5 C3 3.8020 -0.7340 -0.1780 C.2 1 UNK 0.2302 6 N 2.8820 -1.1030 -1.0920 N.am 1 UNK -0.3143 7 C4 1.4690 -0.8890 -0.8230 C.3 1 UNK 0.0088 8 O1 7.2840 0.2570 -1.8510 O.2 1 UNK -0.2761 9 C5 7.0880 0.5320 -0.6780 C.2 1 UNK 0.2103 10 N1 6.1010 -0.0060 0.0640 N.am 1 UNK -0.3069 11 H 8.7183 1.8737 -0.6876 H 1 UNK 0.0322 12 H1 8.4657 1.0539 0.8346 H 1 UNK 0.0322 13 H2 7.3968 2.3491 0.3520 H 1 UNK 0.0322 14 H3 -0.0507 -1.5601 0.5435 H 1 UNK 0.0245 15 H4 1.5468 -1.4732 1.2458 H 1 UNK 0.0245 16 H5 1.1418 -2.7767 0.1552 H 1 UNK 0.0245 17 H6 5.3360 -0.9465 -1.6108 H 1 UNK 0.0558 18 H7 5.5097 -1.9662 -0.1942 H 1 UNK 0.0558 19 H8 3.1661 -1.5162 -1.9392 H 1 UNK 0.1487 20 H9 0.9043 -1.1582 -1.6911 H 1 UNK 0.0459 21 H10 1.3239 0.1433 -0.5819 H 1 UNK 0.0459 22 H11 5.9717 0.2660 1.0013 H 1 UNK 0.1492 @BOND 1 8 9 2 2 6 7 1 3 6 5 am 4 7 2 1 5 9 1 1 6 9 10 am 7 3 5 1 8 3 10 1 9 5 4 2 10 1 11 1 11 1 12 1 12 1 13 1 13 2 14 1 14 2 15 1 15 2 16 1 16 3 17 1 17 3 18 1 18 6 19 1 19 7 20 1 20 7 21 1 21 10 22 1 @MOLECULE FDBF00347 22 21 0 0 0 SMALL GASTEIGER @ATOM 1 C 7.9810 1.5230 0.0040 C.3 1 UNK 0.0122 2 C1 5.6340 -2.4260 -0.1390 C.3 1 UNK -0.0381 3 C2 5.2320 -0.9950 -0.5470 C.3 1 UNK 0.0965 4 O 3.5330 -0.2070 0.8910 O.2 1 UNK -0.2738 5 C3 3.8020 -0.7340 -0.1780 C.2 1 UNK 0.2329 6 N 2.8820 -1.1030 -1.0920 N.am 1 UNK -0.3169 7 C4 1.4690 -0.8890 -0.8230 C.3 1 UNK 0.0001 8 O1 7.2840 0.2570 -1.8510 O.2 1 UNK -0.2761 9 C5 7.0880 0.5320 -0.6780 C.2 1 UNK 0.2105 10 N1 6.1010 -0.0060 0.0640 N.am 1 UNK -0.3045 11 H 8.7183 1.8737 -0.6876 H 1 UNK 0.0322 12 H1 8.4657 1.0539 0.8346 H 1 UNK 0.0322 13 H2 7.3968 2.3491 0.3520 H 1 UNK 0.0322 14 H3 4.9751 -3.1283 -0.6054 H 1 UNK 0.0252 15 H4 5.5670 -2.5259 0.9242 H 1 UNK 0.0252 16 H5 6.6390 -2.6173 -0.4525 H 1 UNK 0.0252 17 H6 5.3391 -0.9119 -1.6084 H 1 UNK 0.0592 18 H7 3.1661 -1.5162 -1.9392 H 1 UNK 0.1484 19 H8 1.3540 -0.4332 0.1382 H 1 UNK 0.0426 20 H9 0.9572 -1.8286 -0.8357 H 1 UNK 0.0426 21 H10 1.0562 -0.2478 -1.5735 H 1 UNK 0.0426 22 H11 5.9717 0.2660 1.0013 H 1 UNK 0.1494 @BOND 1 8 9 2 2 6 7 1 3 6 5 am 4 9 1 1 5 9 10 am 6 3 5 1 7 3 2 1 8 3 10 1 9 5 4 2 10 1 11 1 11 1 12 1 12 1 13 1 13 2 14 1 14 2 15 1 15 2 16 1 16 3 17 1 17 6 18 1 18 7 19 1 19 7 20 1 20 7 21 1 21 10 22 1 @MOLECULE FDBF00348 22 21 0 0 0 SMALL GASTEIGER @ATOM 1 C 7.1620 2.6880 0.5880 C.3 1 UNK -0.0570 2 C1 7.9810 1.5230 0.0040 C.3 1 UNK 0.0211 3 C2 5.2320 -0.9950 -0.5470 C.3 1 UNK 0.0881 4 O 3.5330 -0.2070 0.8910 O.2 1 UNK -0.2741 5 C3 3.8020 -0.7340 -0.1780 C.2 1 UNK 0.2300 6 N 2.8820 -1.1030 -1.0920 N.am 1 UNK -0.3171 7 C4 1.4690 -0.8890 -0.8230 C.3 1 UNK 0.0001 8 O1 7.2840 0.2570 -1.8510 O.2 1 UNK -0.2758 9 C5 7.0880 0.5320 -0.6780 C.2 1 UNK 0.2131 10 N1 6.1010 -0.0060 0.0640 N.am 1 UNK -0.3067 11 H 7.8204 3.3810 1.0689 H 1 UNK 0.0234 12 H1 6.4607 2.3085 1.3015 H 1 UNK 0.0234 13 H2 6.6356 3.1844 -0.2003 H 1 UNK 0.0234 14 H3 8.6827 1.9090 -0.7056 H 1 UNK 0.0356 15 H4 8.4923 1.0293 0.8038 H 1 UNK 0.0356 16 H5 5.3360 -0.9465 -1.6108 H 1 UNK 0.0558 17 H6 5.5097 -1.9662 -0.1942 H 1 UNK 0.0558 18 H7 3.1661 -1.5162 -1.9392 H 1 UNK 0.1484 19 H8 1.3540 -0.4332 0.1382 H 1 UNK 0.0426 20 H9 0.9572 -1.8286 -0.8357 H 1 UNK 0.0426 21 H10 1.0562 -0.2478 -1.5735 H 1 UNK 0.0426 22 H11 5.9717 0.2660 1.0013 H 1 UNK 0.1492 @BOND 1 8 9 2 2 6 7 1 3 6 5 am 4 9 2 1 5 9 10 am 6 3 5 1 7 3 10 1 8 5 4 2 9 2 1 1 10 1 11 1 11 1 12 1 12 1 13 1 13 2 14 1 14 2 15 1 15 3 16 1 16 3 17 1 17 6 18 1 18 7 19 1 19 7 20 1 20 7 21 1 21 10 22 1 @MOLECULE FDBF00349 21 20 0 0 0 SMALL GASTEIGER @ATOM 1 C 7.1620 2.6880 0.5880 C.3 1 UNK -0.0544 2 C1 7.9810 1.5230 0.0040 C.3 1 UNK 0.0299 3 C2 5.6340 -2.4260 -0.1390 C.3 1 UNK -0.0495 4 C3 5.2320 -0.9950 -0.5470 C.3 1 UNK 0.0088 5 C4 8.7870 0.8180 1.1090 C.3 1 UNK -0.0544 6 O 7.2840 0.2570 -1.8510 O.2 1 UNK -0.2755 7 C5 7.0880 0.5320 -0.6780 C.2 1 UNK 0.2156 8 N 6.1010 -0.0060 0.0640 N.am 1 UNK -0.3154 9 H 6.6100 3.1639 -0.1954 H 1 UNK 0.0237 10 H1 7.8232 3.3974 1.0401 H 1 UNK 0.0237 11 H2 6.4835 2.3126 1.3253 H 1 UNK 0.0237 12 H3 8.6591 1.9300 -0.7167 H 1 UNK 0.0389 13 H4 4.9751 -3.1283 -0.6054 H 1 UNK 0.0245 14 H5 5.5670 -2.5259 0.9242 H 1 UNK 0.0245 15 H6 6.6390 -2.6173 -0.4525 H 1 UNK 0.0245 16 H7 4.2248 -0.8139 -0.2345 H 1 UNK 0.0459 17 H8 5.3209 -0.9105 -1.6099 H 1 UNK 0.0459 18 H9 8.1153 0.4081 1.8341 H 1 UNK 0.0237 19 H10 9.4359 1.5245 1.5831 H 1 UNK 0.0237 20 H11 9.3703 0.0312 0.6782 H 1 UNK 0.0237 21 H12 5.9717 0.2660 1.0013 H 1 UNK 0.1487 @BOND 1 6 7 2 2 7 2 1 3 7 8 am 4 4 3 1 5 4 8 1 6 2 1 1 7 2 5 1 8 1 9 1 9 1 10 1 10 1 11 1 11 2 12 1 12 3 13 1 13 3 14 1 14 3 15 1 15 4 16 1 16 4 17 1 17 5 18 1 18 5 19 1 19 5 20 1 20 8 21 1 @MOLECULE FDBF00350 28 28 0 0 0 SMALL GASTEIGER @ATOM 1 C 7.1620 2.6880 0.5880 C.3 1 UNK -0.0538 2 C1 7.9810 1.5230 0.0040 C.3 1 UNK 0.0367 3 C2 5.2320 -0.9950 -0.5470 C.3 1 UNK 0.0001 4 C3 10.2360 0.7120 0.6480 C.ar 1 UNK -0.0466 5 C4 10.5540 -0.0180 -0.5000 C.ar 1 UNK -0.0586 6 C5 11.8800 -0.0950 -0.9330 C.ar 1 UNK -0.0615 7 C6 12.8870 0.5570 -0.2170 C.ar 1 UNK -0.0617 8 C7 12.5700 1.2770 0.9380 C.ar 1 UNK -0.0615 9 C8 11.2450 1.3500 1.3740 C.ar 1 UNK -0.0586 10 C9 8.7870 0.8180 1.1090 C.3 1 UNK -0.0168 11 O 7.2840 0.2570 -1.8510 O.2 1 UNK -0.2755 12 C10 7.0880 0.5320 -0.6780 C.2 1 UNK 0.2159 13 N 6.1010 -0.0060 0.0640 N.am 1 UNK -0.3181 14 H 6.6100 3.1639 -0.1954 H 1 UNK 0.0237 15 H1 7.8232 3.3974 1.0401 H 1 UNK 0.0237 16 H2 6.4835 2.3126 1.3253 H 1 UNK 0.0237 17 H3 8.6591 1.9300 -0.7167 H 1 UNK 0.0395 18 H4 4.5059 -1.3220 0.1677 H 1 UNK 0.0426 19 H5 5.8157 -1.8314 -0.8706 H 1 UNK 0.0426 20 H6 4.7338 -0.5608 -1.3885 H 1 UNK 0.0426 21 H7 9.8097 -0.5001 -1.0279 H 1 UNK 0.0620 22 H8 12.1156 -0.6333 -1.7814 H 1 UNK 0.0618 23 H9 13.8655 0.5069 -0.5412 H 1 UNK 0.0618 24 H10 13.3149 1.7548 1.4689 H 1 UNK 0.0618 25 H11 11.0115 1.8746 2.2315 H 1 UNK 0.0620 26 H12 8.3887 -0.1604 1.2796 H 1 UNK 0.0320 27 H13 8.7292 1.3747 2.0209 H 1 UNK 0.0320 28 H14 5.9717 0.2660 1.0013 H 1 UNK 0.1484 @BOND 1 11 12 2 2 6 5 ar 3 6 7 ar 4 12 2 1 5 12 13 am 6 3 13 1 7 5 4 ar 8 7 8 ar 9 2 1 1 10 2 10 1 11 4 10 1 12 4 9 ar 13 8 9 ar 14 1 14 1 15 1 15 1 16 1 16 1 17 2 17 1 18 3 18 1 19 3 19 1 20 3 20 1 21 5 21 1 22 6 22 1 23 7 23 1 24 8 24 1 25 9 25 1 26 10 26 1 27 10 27 1 28 13 28 1 @MOLECULE FDBF00351 25 24 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.9900 -1.7400 0.3720 C.3 1 UNK -0.0495 2 O 3.5330 -0.2070 0.8910 O.2 1 UNK -0.2738 3 C1 3.8020 -0.7340 -0.1780 C.2 1 UNK 0.2331 4 N 2.8820 -1.1030 -1.0920 N.am 1 UNK -0.3141 5 C2 1.4690 -0.8890 -0.8230 C.3 1 UNK 0.0088 6 O1 7.2840 0.2570 -1.8510 O.2 1 UNK -0.2761 7 C3 7.0880 0.5320 -0.6780 C.2 1 UNK 0.2105 8 N1 6.1010 -0.0060 0.0640 N.am 1 UNK -0.3045 9 C4 7.9810 1.5230 0.0040 C.3 1 UNK 0.0122 10 C5 5.6340 -2.4260 -0.1390 C.3 1 UNK -0.0381 11 C6 5.2320 -0.9950 -0.5470 C.3 1 UNK 0.0965 12 H -0.0507 -1.5601 0.5435 H 1 UNK 0.0245 13 H1 1.5468 -1.4732 1.2458 H 1 UNK 0.0245 14 H2 1.1418 -2.7767 0.1552 H 1 UNK 0.0245 15 H3 3.1661 -1.5162 -1.9392 H 1 UNK 0.1487 16 H4 0.9043 -1.1582 -1.6911 H 1 UNK 0.0459 17 H5 1.3239 0.1433 -0.5819 H 1 UNK 0.0459 18 H6 5.9717 0.2660 1.0013 H 1 UNK 0.1494 19 H7 8.7183 1.8737 -0.6876 H 1 UNK 0.0322 20 H8 8.4657 1.0539 0.8346 H 1 UNK 0.0322 21 H9 7.3968 2.3491 0.3520 H 1 UNK 0.0322 22 H10 4.9751 -3.1283 -0.6054 H 1 UNK 0.0252 23 H11 5.5670 -2.5259 0.9242 H 1 UNK 0.0252 24 H12 6.6390 -2.6173 -0.4525 H 1 UNK 0.0252 25 H13 5.3391 -0.9119 -1.6084 H 1 UNK 0.0592 @BOND 1 6 7 2 2 4 5 1 3 4 3 am 4 5 1 1 5 7 9 1 6 7 8 am 7 11 3 1 8 11 10 1 9 11 8 1 10 3 2 2 11 1 12 1 12 1 13 1 13 1 14 1 14 4 15 1 15 5 16 1 16 5 17 1 17 8 18 1 18 9 19 1 19 9 20 1 20 9 21 1 21 10 22 1 22 10 23 1 23 10 24 1 24 11 25 1 @MOLECULE FDBF00352 25 24 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.5330 -0.2070 0.8910 O.2 1 UNK -0.2738 2 C 3.8020 -0.7340 -0.1780 C.2 1 UNK 0.2329 3 N 2.8820 -1.1030 -1.0920 N.am 1 UNK -0.3169 4 C1 1.4690 -0.8890 -0.8230 C.3 1 UNK 0.0001 5 O1 7.2840 0.2570 -1.8510 O.2 1 UNK -0.2758 6 C2 7.0880 0.5320 -0.6780 C.2 1 UNK 0.2133 7 N1 6.1010 -0.0060 0.0640 N.am 1 UNK -0.3043 8 C3 7.1620 2.6880 0.5880 C.3 1 UNK -0.0570 9 C4 7.9810 1.5230 0.0040 C.3 1 UNK 0.0211 10 C5 5.6340 -2.4260 -0.1390 C.3 1 UNK -0.0381 11 C6 5.2320 -0.9950 -0.5470 C.3 1 UNK 0.0965 12 H 3.1661 -1.5162 -1.9392 H 1 UNK 0.1484 13 H1 1.3540 -0.4332 0.1382 H 1 UNK 0.0426 14 H2 0.9572 -1.8286 -0.8357 H 1 UNK 0.0426 15 H3 1.0562 -0.2478 -1.5735 H 1 UNK 0.0426 16 H4 5.9717 0.2660 1.0013 H 1 UNK 0.1494 17 H5 7.8204 3.3810 1.0689 H 1 UNK 0.0234 18 H6 6.4607 2.3085 1.3015 H 1 UNK 0.0234 19 H7 6.6356 3.1844 -0.2003 H 1 UNK 0.0234 20 H8 8.6827 1.9090 -0.7056 H 1 UNK 0.0356 21 H9 8.4923 1.0293 0.8038 H 1 UNK 0.0356 22 H10 4.9751 -3.1283 -0.6054 H 1 UNK 0.0252 23 H11 5.5670 -2.5259 0.9242 H 1 UNK 0.0252 24 H12 6.6390 -2.6173 -0.4525 H 1 UNK 0.0252 25 H13 5.3391 -0.9119 -1.6084 H 1 UNK 0.0592 @BOND 1 5 6 2 2 3 4 1 3 3 2 am 4 6 9 1 5 6 7 am 6 11 2 1 7 11 10 1 8 11 7 1 9 2 1 2 10 9 8 1 11 3 12 1 12 4 13 1 13 4 14 1 14 4 15 1 15 7 16 1 16 8 17 1 17 8 18 1 18 8 19 1 19 9 20 1 20 9 21 1 21 10 22 1 22 10 23 1 23 10 24 1 24 11 25 1 @MOLECULE FDBF00353 25 24 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.5330 -0.2070 0.8910 O.2 1 UNK -0.2741 2 C 3.8020 -0.7340 -0.1780 C.2 1 UNK 0.2300 3 N 2.8820 -1.1030 -1.0920 N.am 1 UNK -0.3171 4 C1 1.4690 -0.8890 -0.8230 C.3 1 UNK 0.0001 5 O1 7.2840 0.2570 -1.8510 O.2 1 UNK -0.2755 6 C2 7.0880 0.5320 -0.6780 C.2 1 UNK 0.2160 7 N1 6.1010 -0.0060 0.0640 N.am 1 UNK -0.3065 8 C3 7.1620 2.6880 0.5880 C.3 1 UNK -0.0544 9 C4 7.9810 1.5230 0.0040 C.3 1 UNK 0.0299 10 C5 5.2320 -0.9950 -0.5470 C.3 1 UNK 0.0881 11 C6 8.7870 0.8180 1.1090 C.3 1 UNK -0.0544 12 H 3.1661 -1.5162 -1.9392 H 1 UNK 0.1484 13 H1 1.3540 -0.4332 0.1382 H 1 UNK 0.0426 14 H2 0.9572 -1.8286 -0.8357 H 1 UNK 0.0426 15 H3 1.0562 -0.2478 -1.5735 H 1 UNK 0.0426 16 H4 5.9717 0.2660 1.0013 H 1 UNK 0.1492 17 H5 6.6100 3.1639 -0.1954 H 1 UNK 0.0237 18 H6 7.8232 3.3974 1.0401 H 1 UNK 0.0237 19 H7 6.4835 2.3126 1.3253 H 1 UNK 0.0237 20 H8 8.6591 1.9300 -0.7167 H 1 UNK 0.0389 21 H9 5.3360 -0.9465 -1.6108 H 1 UNK 0.0558 22 H10 5.5097 -1.9662 -0.1942 H 1 UNK 0.0558 23 H11 8.1153 0.4081 1.8341 H 1 UNK 0.0237 24 H12 9.4359 1.5245 1.5831 H 1 UNK 0.0237 25 H13 9.3703 0.0312 0.6782 H 1 UNK 0.0237 @BOND 1 5 6 2 2 3 4 1 3 3 2 am 4 6 9 1 5 6 7 am 6 10 2 1 7 10 7 1 8 2 1 2 9 9 8 1 10 9 11 1 11 3 12 1 12 4 13 1 13 4 14 1 14 4 15 1 15 7 16 1 16 8 17 1 17 8 18 1 18 8 19 1 19 9 20 1 20 10 21 1 21 10 22 1 22 11 23 1 23 11 24 1 24 11 25 1 @MOLECULE FDBF00354 28 27 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.5330 -0.2070 0.8910 O.2 1 UNK -0.2738 2 C 3.8020 -0.7340 -0.1780 C.2 1 UNK 0.2329 3 N 2.8820 -1.1030 -1.0920 N.am 1 UNK -0.3169 4 C1 1.4690 -0.8890 -0.8230 C.3 1 UNK 0.0001 5 O1 7.2840 0.2570 -1.8510 O.2 1 UNK -0.2755 6 C2 7.0880 0.5320 -0.6780 C.2 1 UNK 0.2162 7 N1 6.1010 -0.0060 0.0640 N.am 1 UNK -0.3041 8 C3 7.1620 2.6880 0.5880 C.3 1 UNK -0.0544 9 C4 7.9810 1.5230 0.0040 C.3 1 UNK 0.0299 10 C5 5.6340 -2.4260 -0.1390 C.3 1 UNK -0.0381 11 C6 5.2320 -0.9950 -0.5470 C.3 1 UNK 0.0965 12 C7 8.7870 0.8180 1.1090 C.3 1 UNK -0.0544 13 H 3.1661 -1.5162 -1.9392 H 1 UNK 0.1484 14 H1 1.3540 -0.4332 0.1382 H 1 UNK 0.0426 15 H2 0.9572 -1.8286 -0.8357 H 1 UNK 0.0426 16 H3 1.0562 -0.2478 -1.5735 H 1 UNK 0.0426 17 H4 5.9717 0.2660 1.0013 H 1 UNK 0.1494 18 H5 6.6100 3.1639 -0.1954 H 1 UNK 0.0237 19 H6 7.8232 3.3974 1.0401 H 1 UNK 0.0237 20 H7 6.4835 2.3126 1.3253 H 1 UNK 0.0237 21 H8 8.6591 1.9300 -0.7167 H 1 UNK 0.0389 22 H9 4.9751 -3.1283 -0.6054 H 1 UNK 0.0252 23 H10 5.5670 -2.5259 0.9242 H 1 UNK 0.0252 24 H11 6.6390 -2.6173 -0.4525 H 1 UNK 0.0252 25 H12 5.3391 -0.9119 -1.6084 H 1 UNK 0.0592 26 H13 8.1153 0.4081 1.8341 H 1 UNK 0.0237 27 H14 9.4359 1.5245 1.5831 H 1 UNK 0.0237 28 H15 9.3703 0.0312 0.6782 H 1 UNK 0.0237 @BOND 1 5 6 2 2 3 4 1 3 3 2 am 4 6 9 1 5 6 7 am 6 11 2 1 7 11 10 1 8 11 7 1 9 2 1 2 10 9 8 1 11 9 12 1 12 3 13 1 13 4 14 1 14 4 15 1 15 4 16 1 16 7 17 1 17 8 18 1 18 8 19 1 19 8 20 1 20 9 21 1 21 10 22 1 22 10 23 1 23 10 24 1 24 11 25 1 25 12 26 1 26 12 27 1 27 12 28 1 @MOLECULE FDBF00355 18 18 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.1090 -3.2400 0.0420 C.3 1 UNK -0.0531 2 C1 0.2800 -4.0560 1.0530 C.3 1 UNK -0.0531 3 C2 0.3800 -5.5570 0.7130 C.3 1 UNK -0.0531 4 C3 1.8540 -6.0080 0.7650 C.3 1 UNK -0.0531 5 C4 2.6920 -5.1830 -0.2320 C.3 1 UNK -0.0531 6 C5 2.5840 -3.6850 0.1130 C.3 1 UNK -0.0531 7 H 1.0381 -2.1991 0.2795 H 1 UNK 0.0265 8 H1 0.7325 -3.4055 -0.9458 H 1 UNK 0.0265 9 H2 -0.7435 -3.7476 1.0054 H 1 UNK 0.0265 10 H3 0.6590 -3.8894 2.0396 H 1 UNK 0.0265 11 H4 -0.0084 -5.7251 -0.2698 H 1 UNK 0.0265 12 H5 -0.1865 -6.1190 1.4259 H 1 UNK 0.0265 13 H6 1.9168 -7.0448 0.5081 H 1 UNK 0.0265 14 H7 2.2337 -5.8561 1.7538 H 1 UNK 0.0265 15 H8 2.3267 -5.3466 -1.2243 H 1 UNK 0.0265 16 H9 3.7159 -5.4876 -0.1711 H 1 UNK 0.0265 17 H10 2.9581 -3.5199 1.1018 H 1 UNK 0.0265 18 H11 3.1594 -3.1176 -0.5883 H 1 UNK 0.0265 @BOND 1 1 2 1 2 1 6 1 3 2 3 1 4 3 4 1 5 4 5 1 6 5 6 1 7 1 7 1 8 1 8 1 9 2 9 1 10 2 10 1 11 3 11 1 12 3 12 1 13 4 13 1 14 4 14 1 15 5 15 1 16 5 16 1 17 6 17 1 18 6 18 1 @MOLECULE FDBF00356 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 S -1.0360 0.7800 -0.7480 S.3 1 UNK -0.0148 2 O -1.0570 2.2930 -0.6540 O.3 1 UNK -0.3291 3 C -1.9180 0.1430 0.7060 C.3 1 UNK 0.0079 4 H -0.5929 2.6709 -1.4174 H 1 UNK 0.2273 5 H1 -1.9261 -0.9266 0.6780 H 1 UNK 0.0362 6 H2 -2.9240 0.5075 0.7009 H 1 UNK 0.0362 7 H3 -1.4236 0.4728 1.5958 H 1 UNK 0.0362 @BOND 1 1 2 1 2 1 3 1 3 2 4 1 4 3 5 1 5 3 6 1 6 3 7 1 @MOLECULE FDBF00357 15 15 0 0 0 SMALL GASTEIGER @ATOM 1 O -3.8700 -1.5350 -0.5030 O.3 1 UNK -0.4936 2 C -4.4090 -2.7410 0.0020 C.3 1 UNK 0.0789 3 N -3.7120 1.6650 1.2450 N.ar 1 UNK -0.2596 4 C1 -3.3780 0.4930 0.6670 C.ar 1 UNK 0.0692 5 C2 -4.2740 -0.3670 0.0620 C.ar 1 UNK 0.1381 6 C3 -5.6150 0.0020 0.0510 C.ar 1 UNK -0.0170 7 C4 -6.0050 1.2020 0.6360 C.ar 1 UNK -0.0401 8 C5 -5.0240 1.9900 1.2140 C.ar 1 UNK 0.0278 9 H -3.9995 -3.5686 -0.5386 H 1 UNK 0.0660 10 H1 -5.4728 -2.7316 -0.1122 H 1 UNK 0.0660 11 H2 -4.1625 -2.8352 1.0389 H 1 UNK 0.0660 12 H3 -2.3830 0.2194 0.6774 H 1 UNK 0.0867 13 H4 -6.3177 -0.6121 -0.3895 H 1 UNK 0.0655 14 H5 -6.9943 1.4959 0.6392 H 1 UNK 0.0634 15 H6 -5.3123 2.8808 1.6481 H 1 UNK 0.0829 @BOND 1 1 2 1 2 1 5 1 3 6 5 ar 4 6 7 ar 5 5 4 ar 6 7 8 ar 7 4 3 ar 8 8 3 ar 9 2 9 1 10 2 10 1 11 2 11 1 12 4 12 1 13 6 13 1 14 7 14 1 15 8 15 1 @MOLECULE FDBF00358 16 17 0 0 0 SMALL GASTEIGER @ATOM 1 O 6.3820 -0.5250 0.0530 O.3 1 UNK -0.5067 2 N 1.7580 0.8450 -0.7950 N.ar 1 UNK -0.3443 3 C 2.8300 0.1190 -0.3440 C.ar 1 UNK 0.0695 4 C1 2.2590 -0.9580 0.3300 C.ar 1 UNK 0.0890 5 N1 0.8850 -0.8880 0.2880 N.ar 1 UNK -0.2359 6 C2 0.6200 0.2040 -0.3930 C.ar 1 UNK 0.0944 7 C3 3.0980 -1.9150 0.9260 C.ar 1 UNK -0.0308 8 C4 4.4840 -1.7480 0.8190 C.ar 1 UNK -0.0180 9 C5 5.0270 -0.6560 0.1370 C.ar 1 UNK 0.1189 10 C6 4.2070 0.3060 -0.4620 C.ar 1 UNK 0.0053 11 H 6.7549 0.2041 -0.4024 H 1 UNK 0.2921 12 H1 1.8005 1.6795 -1.3157 H 1 UNK 0.1668 13 H2 -0.3343 0.5380 -0.5998 H 1 UNK 0.1027 14 H3 2.7014 -2.7228 1.4312 H 1 UNK 0.0641 15 H4 5.1142 -2.4421 1.2504 H 1 UNK 0.0655 16 H5 4.6018 1.1149 -0.9668 H 1 UNK 0.0675 @BOND 1 2 6 ar 2 2 3 ar 3 10 3 ar 4 10 9 ar 5 6 5 ar 6 3 4 ar 7 1 9 1 8 9 8 ar 9 5 4 ar 10 4 7 ar 11 8 7 ar 12 1 11 1 13 2 12 1 14 6 13 1 15 7 14 1 16 8 15 1 17 10 16 1 @MOLECULE FDBF00359 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 F 8.1350 0.7800 0.5490 F 1 UNK -0.1785 2 C 6.9050 0.7940 -0.0270 C.3 1 UNK 0.3443 3 F1 7.0930 1.1200 -1.3300 F 1 UNK -0.1785 4 O 6.3820 -0.5250 0.0530 O.3 1 UNK -0.3384 5 H 6.2376 1.4830 0.4471 H 1 UNK 0.1359 6 H1 6.9932 -1.1419 -0.3790 H 1 UNK 0.2154 @BOND 1 3 2 1 2 2 4 1 3 2 1 1 4 2 5 1 5 4 6 1 @MOLECULE FDBF00360 15 15 0 0 0 SMALL GASTEIGER @ATOM 1 O -6.5510 -0.7990 -0.5290 O.3 1 UNK -0.4950 2 C -6.8350 -0.6020 -1.8990 C.3 1 UNK 0.0788 3 N -3.7120 1.6650 1.2450 N.ar 1 UNK -0.2630 4 C1 -3.3780 0.4930 0.6670 C.ar 1 UNK 0.0310 5 C2 -4.2740 -0.3670 0.0620 C.ar 1 UNK -0.0018 6 C3 -5.6150 0.0020 0.0510 C.ar 1 UNK 0.1230 7 C4 -6.0050 1.2020 0.6360 C.ar 1 UNK -0.0018 8 C5 -5.0240 1.9900 1.2140 C.ar 1 UNK 0.0310 9 H -7.5842 -1.2990 -2.2118 H 1 UNK 0.0660 10 H1 -5.9449 -0.7536 -2.4732 H 1 UNK 0.0660 11 H2 -7.1910 0.3958 -2.0496 H 1 UNK 0.0660 12 H3 -2.3830 0.2194 0.6774 H 1 UNK 0.0830 13 H4 -3.9596 -1.2516 -0.3665 H 1 UNK 0.0669 14 H5 -6.9943 1.4959 0.6392 H 1 UNK 0.0669 15 H6 -5.3123 2.8808 1.6481 H 1 UNK 0.0830 @BOND 1 2 1 1 2 1 6 1 3 6 5 ar 4 6 7 ar 5 5 4 ar 6 7 8 ar 7 4 3 ar 8 8 3 ar 9 2 9 1 10 2 10 1 11 2 11 1 12 4 12 1 13 5 13 1 14 7 14 1 15 8 15 1 @MOLECULE FDBF00361 14 14 0 0 0 SMALL GASTEIGER @ATOM 1 N -3.7120 1.6650 1.2450 N.ar 1 UNK -0.2602 2 C -3.3780 0.4930 0.6670 C.ar 1 UNK 0.0382 3 C1 -4.2740 -0.3670 0.0620 C.ar 1 UNK -0.0407 4 C2 -5.6150 0.0020 0.0510 C.ar 1 UNK -0.0586 5 C3 -6.0050 1.2020 0.6360 C.ar 1 UNK -0.0436 6 C4 -5.0240 1.9900 1.2140 C.ar 1 UNK 0.0279 7 C5 -1.9180 0.1430 0.7060 C.3 1 UNK -0.0224 8 H -3.9596 -1.2516 -0.3665 H 1 UNK 0.0635 9 H1 -6.3177 -0.6121 -0.3895 H 1 UNK 0.0619 10 H2 -6.9943 1.4959 0.6392 H 1 UNK 0.0633 11 H3 -5.3123 2.8808 1.6481 H 1 UNK 0.0829 12 H4 -1.7642 -0.7995 0.2233 H 1 UNK 0.0292 13 H5 -1.5934 0.0798 1.7236 H 1 UNK 0.0292 14 H6 -1.3562 0.8994 0.1988 H 1 UNK 0.0292 @BOND 1 4 3 ar 2 4 5 ar 3 3 2 ar 4 5 6 ar 5 2 7 1 6 2 1 ar 7 6 1 ar 8 3 8 1 9 4 9 1 10 5 10 1 11 6 11 1 12 7 12 1 13 7 13 1 14 7 14 1 @MOLECULE FDBF00362 21 22 0 0 0 SMALL GASTEIGER @ATOM 1 S -1.0360 0.7800 -0.7480 S.3 1 UNK -0.0210 2 O -1.0570 2.2930 -0.6540 O.3 1 UNK -0.3331 3 N 1.7580 0.8450 -0.7950 N.ar 1 UNK -0.3319 4 C 2.8300 0.1190 -0.3440 C.ar 1 UNK 0.0669 5 C1 2.2590 -0.9580 0.3300 C.ar 1 UNK 0.0900 6 N1 0.8850 -0.8880 0.2880 N.ar 1 UNK -0.2209 7 C2 0.6200 0.2040 -0.3930 C.ar 1 UNK 0.1821 8 C3 3.0980 -1.9150 0.9260 C.ar 1 UNK -0.0342 9 C4 4.4840 -1.7480 0.8190 C.ar 1 UNK -0.0596 10 C5 5.0270 -0.6560 0.1370 C.ar 1 UNK -0.0597 11 C6 4.2070 0.3060 -0.4620 C.ar 1 UNK -0.0362 12 C7 -1.9180 0.1430 0.7060 C.3 1 UNK 0.0041 13 H -0.5929 2.6709 -1.4174 H 1 UNK 0.2268 14 H1 1.8005 1.6795 -1.3157 H 1 UNK 0.1679 15 H2 2.7014 -2.7228 1.4312 H 1 UNK 0.0639 16 H3 5.1142 -2.4421 1.2504 H 1 UNK 0.0618 17 H4 6.0523 -0.5574 0.0740 H 1 UNK 0.0618 18 H5 4.6018 1.1149 -0.9668 H 1 UNK 0.0639 19 H6 -2.9517 0.4119 0.6422 H 1 UNK 0.0358 20 H7 -1.4939 0.5645 1.5934 H 1 UNK 0.0358 21 H8 -1.8281 -0.9227 0.7391 H 1 UNK 0.0358 @BOND 1 3 7 ar 2 3 4 ar 3 1 2 1 4 1 7 1 5 1 12 1 6 11 4 ar 7 11 10 ar 8 7 6 ar 9 4 5 ar 10 10 9 ar 11 6 5 ar 12 5 8 ar 13 9 8 ar 14 2 13 1 15 3 14 1 16 8 15 1 17 9 16 1 18 10 17 1 19 11 18 1 20 12 19 1 21 12 20 1 22 12 21 1 @MOLECULE FDBF00363 16 16 0 0 0 SMALL GASTEIGER @ATOM 1 S -1.0360 0.7800 -0.7480 S.3 1 UNK -0.0052 2 O -1.0570 2.2930 -0.6540 O.3 1 UNK -0.3285 3 N -3.7120 1.6650 1.2450 N.ar 1 UNK -0.2590 4 C -3.3780 0.4930 0.6670 C.ar 1 UNK 0.0532 5 C1 -4.2740 -0.3670 0.0620 C.ar 1 UNK -0.0395 6 C2 -5.6150 0.0020 0.0510 C.ar 1 UNK -0.0586 7 C3 -6.0050 1.2020 0.6360 C.ar 1 UNK -0.0436 8 C4 -5.0240 1.9900 1.2140 C.ar 1 UNK 0.0279 9 C5 -1.9180 0.1430 0.7060 C.3 1 UNK 0.0618 10 H -0.5929 2.6709 -1.4174 H 1 UNK 0.2273 11 H1 -3.9596 -1.2516 -0.3665 H 1 UNK 0.0636 12 H2 -6.3177 -0.6121 -0.3895 H 1 UNK 0.0619 13 H3 -6.9943 1.4959 0.6392 H 1 UNK 0.0633 14 H4 -5.3123 2.8808 1.6481 H 1 UNK 0.0829 15 H5 -1.4835 0.5655 1.5878 H 1 UNK 0.0463 16 H6 -1.8304 -0.9234 0.7087 H 1 UNK 0.0463 @BOND 1 1 2 1 2 1 9 1 3 6 5 ar 4 6 7 ar 5 5 4 ar 6 7 8 ar 7 4 9 1 8 4 3 ar 9 8 3 ar 10 2 10 1 11 5 11 1 12 6 12 1 13 7 13 1 14 8 14 1 15 9 15 1 16 9 16 1 @MOLECULE FDBF00364 19 19 0 0 0 SMALL GASTEIGER @ATOM 1 O -3.8700 -1.5350 -0.5030 O.3 1 UNK -0.4900 2 C -4.4090 -2.7410 0.0020 C.3 1 UNK 0.0790 3 O1 -6.5510 -0.7990 -0.5290 O.3 1 UNK -0.4914 4 C1 -6.8350 -0.6020 -1.8990 C.3 1 UNK 0.0790 5 N -3.7120 1.6650 1.2450 N.ar 1 UNK -0.2594 6 C2 -3.3780 0.4930 0.6670 C.ar 1 UNK 0.0728 7 C3 -4.2740 -0.3670 0.0620 C.ar 1 UNK 0.1795 8 C4 -5.6150 0.0020 0.0510 C.ar 1 UNK 0.1644 9 C5 -6.0050 1.2020 0.6360 C.ar 1 UNK 0.0018 10 C6 -5.0240 1.9900 1.2140 C.ar 1 UNK 0.0313 11 H -3.9995 -3.5686 -0.5386 H 1 UNK 0.0660 12 H1 -5.4728 -2.7316 -0.1122 H 1 UNK 0.0660 13 H2 -4.1625 -2.8352 1.0389 H 1 UNK 0.0660 14 H3 -7.5842 -1.2990 -2.2118 H 1 UNK 0.0660 15 H4 -5.9449 -0.7536 -2.4732 H 1 UNK 0.0660 16 H5 -7.1910 0.3958 -2.0496 H 1 UNK 0.0660 17 H6 -2.3830 0.2194 0.6774 H 1 UNK 0.0868 18 H7 -6.9943 1.4959 0.6392 H 1 UNK 0.0670 19 H8 -5.3123 2.8808 1.6481 H 1 UNK 0.0831 @BOND 1 4 3 1 2 3 8 1 3 1 2 1 4 1 7 1 5 8 7 ar 6 8 9 ar 7 7 6 ar 8 9 10 ar 9 6 5 ar 10 10 5 ar 11 2 11 1 12 2 12 1 13 2 13 1 14 4 14 1 15 4 15 1 16 4 16 1 17 6 17 1 18 9 18 1 19 10 19 1 @MOLECULE FDBF00365 18 18 0 0 0 SMALL GASTEIGER @ATOM 1 O -3.8700 -1.5350 -0.5030 O.3 1 UNK -0.4933 2 C -4.4090 -2.7410 0.0020 C.3 1 UNK 0.0789 3 N -3.7120 1.6650 1.2450 N.ar 1 UNK -0.2565 4 C1 -3.3780 0.4930 0.6670 C.ar 1 UNK 0.0797 5 C2 -4.2740 -0.3670 0.0620 C.ar 1 UNK 0.1410 6 C3 -5.6150 0.0020 0.0510 C.ar 1 UNK -0.0167 7 C4 -6.0050 1.2020 0.6360 C.ar 1 UNK -0.0401 8 C5 -5.0240 1.9900 1.2140 C.ar 1 UNK 0.0281 9 C6 -1.9180 0.1430 0.7060 C.3 1 UNK -0.0188 10 H -3.9995 -3.5686 -0.5386 H 1 UNK 0.0660 11 H1 -5.4728 -2.7316 -0.1122 H 1 UNK 0.0660 12 H2 -4.1625 -2.8352 1.0389 H 1 UNK 0.0660 13 H3 -6.3177 -0.6121 -0.3895 H 1 UNK 0.0655 14 H4 -6.9943 1.4959 0.6392 H 1 UNK 0.0634 15 H5 -5.3123 2.8808 1.6481 H 1 UNK 0.0829 16 H6 -1.7642 -0.7995 0.2233 H 1 UNK 0.0294 17 H7 -1.5934 0.0798 1.7236 H 1 UNK 0.0294 18 H8 -1.3562 0.8994 0.1988 H 1 UNK 0.0294 @BOND 1 1 2 1 2 1 5 1 3 6 5 ar 4 6 7 ar 5 5 4 ar 6 7 8 ar 7 4 9 1 8 4 3 ar 9 8 3 ar 10 2 10 1 11 2 11 1 12 2 12 1 13 6 13 1 14 7 14 1 15 8 15 1 16 9 16 1 17 9 17 1 18 9 18 1 @MOLECULE FDBF00366 19 20 0 0 0 SMALL GASTEIGER @ATOM 1 F 8.1350 0.7800 0.5490 F 1 UNK -0.1663 2 C 6.9050 0.7940 -0.0270 C.3 1 UNK 0.3893 3 F1 7.0930 1.1200 -1.3300 F 1 UNK -0.1663 4 O 6.3820 -0.5250 0.0530 O.3 1 UNK -0.4342 5 N 1.7580 0.8450 -0.7950 N.ar 1 UNK -0.3443 6 C1 2.8300 0.1190 -0.3440 C.ar 1 UNK 0.0695 7 C2 2.2590 -0.9580 0.3300 C.ar 1 UNK 0.0890 8 N1 0.8850 -0.8880 0.2880 N.ar 1 UNK -0.2359 9 C3 0.6200 0.2040 -0.3930 C.ar 1 UNK 0.0944 10 C4 3.0980 -1.9150 0.9260 C.ar 1 UNK -0.0308 11 C5 4.4840 -1.7480 0.8190 C.ar 1 UNK -0.0176 12 C6 5.0270 -0.6560 0.1370 C.ar 1 UNK 0.1289 13 C7 4.2070 0.3060 -0.4620 C.ar 1 UNK 0.0057 14 H 6.2376 1.4830 0.4471 H 1 UNK 0.1520 15 H1 1.8005 1.6795 -1.3157 H 1 UNK 0.1668 16 H2 -0.3343 0.5380 -0.5998 H 1 UNK 0.1027 17 H3 2.7014 -2.7228 1.4312 H 1 UNK 0.0641 18 H4 5.1142 -2.4421 1.2504 H 1 UNK 0.0655 19 H5 4.6018 1.1149 -0.9668 H 1 UNK 0.0675 @BOND 1 3 2 1 2 5 9 ar 3 5 6 ar 4 13 6 ar 5 13 12 ar 6 9 8 ar 7 6 7 ar 8 2 4 1 9 2 1 1 10 4 12 1 11 12 11 ar 12 8 7 ar 13 7 10 ar 14 11 10 ar 15 2 14 1 16 5 15 1 17 9 16 1 18 10 17 1 19 11 18 1 20 13 19 1 @MOLECULE FDBF00367 18 18 0 0 0 SMALL GASTEIGER @ATOM 1 O -6.5510 -0.7990 -0.5290 O.3 1 UNK -0.4950 2 C -6.8350 -0.6020 -1.8990 C.3 1 UNK 0.0788 3 N -3.7120 1.6650 1.2450 N.ar 1 UNK -0.2599 4 C1 -3.3780 0.4930 0.6670 C.ar 1 UNK 0.0417 5 C2 -4.2740 -0.3670 0.0620 C.ar 1 UNK 0.0011 6 C3 -5.6150 0.0020 0.0510 C.ar 1 UNK 0.1232 7 C4 -6.0050 1.2020 0.6360 C.ar 1 UNK -0.0018 8 C5 -5.0240 1.9900 1.2140 C.ar 1 UNK 0.0313 9 C6 -1.9180 0.1430 0.7060 C.3 1 UNK -0.0222 10 H -7.5842 -1.2990 -2.2118 H 1 UNK 0.0660 11 H1 -5.9449 -0.7536 -2.4732 H 1 UNK 0.0660 12 H2 -7.1910 0.3958 -2.0496 H 1 UNK 0.0660 13 H3 -3.9596 -1.2516 -0.3665 H 1 UNK 0.0672 14 H4 -6.9943 1.4959 0.6392 H 1 UNK 0.0669 15 H5 -5.3123 2.8808 1.6481 H 1 UNK 0.0831 16 H6 -1.7642 -0.7995 0.2233 H 1 UNK 0.0293 17 H7 -1.5934 0.0798 1.7236 H 1 UNK 0.0293 18 H8 -1.3562 0.8994 0.1988 H 1 UNK 0.0293 @BOND 1 2 1 1 2 1 6 1 3 6 5 ar 4 6 7 ar 5 5 4 ar 6 7 8 ar 7 4 9 1 8 4 3 ar 9 8 3 ar 10 2 10 1 11 2 11 1 12 2 12 1 13 5 13 1 14 7 14 1 15 8 15 1 16 9 16 1 17 9 17 1 18 9 18 1 @MOLECULE FDBF00368 22 22 0 0 0 SMALL GASTEIGER @ATOM 1 O -3.8700 -1.5350 -0.5030 O.3 1 UNK -0.4898 2 C -4.4090 -2.7410 0.0020 C.3 1 UNK 0.0790 3 O1 -6.5510 -0.7990 -0.5290 O.3 1 UNK -0.4913 4 C1 -6.8350 -0.6020 -1.8990 C.3 1 UNK 0.0790 5 N -3.7120 1.6650 1.2450 N.ar 1 UNK -0.2563 6 C2 -3.3780 0.4930 0.6670 C.ar 1 UNK 0.0833 7 C3 -4.2740 -0.3670 0.0620 C.ar 1 UNK 0.1825 8 C4 -5.6150 0.0020 0.0510 C.ar 1 UNK 0.1647 9 C5 -6.0050 1.2020 0.6360 C.ar 1 UNK 0.0018 10 C6 -5.0240 1.9900 1.2140 C.ar 1 UNK 0.0316 11 C7 -1.9180 0.1430 0.7060 C.3 1 UNK -0.0187 12 H -3.9995 -3.5686 -0.5386 H 1 UNK 0.0660 13 H1 -5.4728 -2.7316 -0.1122 H 1 UNK 0.0660 14 H2 -4.1625 -2.8352 1.0389 H 1 UNK 0.0660 15 H3 -7.5842 -1.2990 -2.2118 H 1 UNK 0.0660 16 H4 -5.9449 -0.7536 -2.4732 H 1 UNK 0.0660 17 H5 -7.1910 0.3958 -2.0496 H 1 UNK 0.0660 18 H6 -6.9943 1.4959 0.6392 H 1 UNK 0.0670 19 H7 -5.3123 2.8808 1.6481 H 1 UNK 0.0831 20 H8 -1.7642 -0.7995 0.2233 H 1 UNK 0.0294 21 H9 -1.5934 0.0798 1.7236 H 1 UNK 0.0294 22 H10 -1.3562 0.8994 0.1988 H 1 UNK 0.0294 @BOND 1 4 3 1 2 3 8 1 3 1 2 1 4 1 7 1 5 8 7 ar 6 8 9 ar 7 7 6 ar 8 9 10 ar 9 6 11 1 10 6 5 ar 11 10 5 ar 12 2 12 1 13 2 13 1 14 2 14 1 15 4 15 1 16 4 16 1 17 4 17 1 18 9 18 1 19 10 19 1 20 11 20 1 21 11 21 1 22 11 22 1 @MOLECULE FDBF00369 25 26 0 0 0 SMALL GASTEIGER @ATOM 1 S -1.0360 0.7800 -0.7480 S.3 1 UNK -0.0210 2 O -1.0570 2.2930 -0.6540 O.3 1 UNK -0.3331 3 F 8.1350 0.7800 0.5490 F 1 UNK -0.1663 4 C 6.9050 0.7940 -0.0270 C.3 1 UNK 0.3893 5 F1 7.0930 1.1200 -1.3300 F 1 UNK -0.1663 6 O1 6.3820 -0.5250 0.0530 O.3 1 UNK -0.4342 7 N 1.7580 0.8450 -0.7950 N.ar 1 UNK -0.3318 8 C1 2.8300 0.1190 -0.3440 C.ar 1 UNK 0.0704 9 C2 2.2590 -0.9580 0.3300 C.ar 1 UNK 0.0902 10 N1 0.8850 -0.8880 0.2880 N.ar 1 UNK -0.2209 11 C3 0.6200 0.2040 -0.3930 C.ar 1 UNK 0.1821 12 C4 3.0980 -1.9150 0.9260 C.ar 1 UNK -0.0308 13 C5 4.4840 -1.7480 0.8190 C.ar 1 UNK -0.0176 14 C6 5.0270 -0.6560 0.1370 C.ar 1 UNK 0.1289 15 C7 4.2070 0.3060 -0.4620 C.ar 1 UNK 0.0057 16 C8 -1.9180 0.1430 0.7060 C.3 1 UNK 0.0041 17 H -0.5929 2.6709 -1.4174 H 1 UNK 0.2268 18 H1 6.2376 1.4830 0.4471 H 1 UNK 0.1520 19 H2 1.8005 1.6795 -1.3157 H 1 UNK 0.1679 20 H3 2.7014 -2.7228 1.4312 H 1 UNK 0.0641 21 H4 5.1142 -2.4421 1.2504 H 1 UNK 0.0655 22 H5 4.6018 1.1149 -0.9668 H 1 UNK 0.0675 23 H6 -2.9517 0.4119 0.6422 H 1 UNK 0.0358 24 H7 -1.4939 0.5645 1.5934 H 1 UNK 0.0358 25 H8 -1.8281 -0.9227 0.7391 H 1 UNK 0.0358 @BOND 1 5 4 1 2 7 11 ar 3 7 8 ar 4 1 2 1 5 1 11 1 6 1 16 1 7 15 8 ar 8 15 14 ar 9 11 10 ar 10 8 9 ar 11 4 6 1 12 4 3 1 13 6 14 1 14 14 13 ar 15 10 9 ar 16 9 12 ar 17 13 12 ar 18 2 17 1 19 4 18 1 20 7 19 1 21 12 20 1 22 13 21 1 23 15 22 1 24 16 23 1 25 16 24 1 26 16 25 1 @MOLECULE FDBF00370 5 4 0 0 0 SMALL GASTEIGER @ATOM 1 F 8.1350 0.7800 0.5490 F 1 UNK -0.2129 2 C 6.9050 0.7940 -0.0270 C.3 1 UNK 0.2296 3 F1 7.0930 1.1200 -1.3300 F 1 UNK -0.2129 4 H 6.2819 1.5216 0.4498 H 1 UNK 0.0981 5 H1 6.4226 -0.1564 0.0681 H 1 UNK 0.0981 @BOND 1 1 2 1 2 2 3 1 3 2 4 1 4 2 5 1 @MOLECULE FDBF00371 15 16 0 0 0 SMALL GASTEIGER @ATOM 1 N 1.7580 0.8450 -0.7950 N.ar 1 UNK -0.3444 2 C 2.8300 0.1190 -0.3440 C.ar 1 UNK 0.0660 3 C1 2.2590 -0.9580 0.3300 C.ar 1 UNK 0.0888 4 N1 0.8850 -0.8880 0.2880 N.ar 1 UNK -0.2359 5 C2 0.6200 0.2040 -0.3930 C.ar 1 UNK 0.0944 6 C3 3.0980 -1.9150 0.9260 C.ar 1 UNK -0.0342 7 C4 4.4840 -1.7480 0.8190 C.ar 1 UNK -0.0596 8 C5 5.0270 -0.6560 0.1370 C.ar 1 UNK -0.0597 9 C6 4.2070 0.3060 -0.4620 C.ar 1 UNK -0.0363 10 H 1.8005 1.6795 -1.3157 H 1 UNK 0.1668 11 H1 -0.3343 0.5380 -0.5998 H 1 UNK 0.1027 12 H2 2.7014 -2.7228 1.4312 H 1 UNK 0.0639 13 H3 5.1142 -2.4421 1.2504 H 1 UNK 0.0618 14 H4 6.0523 -0.5574 0.0740 H 1 UNK 0.0618 15 H5 4.6018 1.1149 -0.9668 H 1 UNK 0.0639 @BOND 1 1 2 ar 2 1 5 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 1 10 1 12 5 11 1 13 6 12 1 14 7 13 1 15 8 14 1 16 9 15 1 @MOLECULE FDBF00372 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 N -1.3990 -0.8810 0.7470 N.pl3 1 UNK -0.3579 2 N1 0.5960 -3.2650 -2.0870 N.ar 1 UNK -0.2631 3 C 1.2060 -2.8610 -0.9500 C.ar 1 UNK 0.0293 4 C1 0.5890 -2.0820 0.0000 C.ar 1 UNK -0.0229 5 C2 -0.7160 -1.6810 -0.1940 C.ar 1 UNK 0.0274 6 C3 -1.3770 -2.0760 -1.3520 C.ar 1 UNK -0.0229 7 C4 -0.6830 -2.8610 -2.2590 C.ar 1 UNK 0.0293 8 H -2.3308 -0.6111 0.5795 H 1 UNK 0.1423 9 H1 -0.9436 -0.5929 1.5709 H 1 UNK 0.1423 10 H2 2.1828 -3.1517 -0.7873 H 1 UNK 0.0830 11 H3 1.0986 -1.7995 0.8518 H 1 UNK 0.0651 12 H4 -2.3534 -1.7935 -1.5303 H 1 UNK 0.0651 13 H5 -1.1724 -3.1554 -3.1186 H 1 UNK 0.0830 @BOND 1 7 2 ar 2 7 6 ar 3 2 3 ar 4 6 5 ar 5 3 4 ar 6 5 4 ar 7 5 1 1 8 1 8 1 9 1 9 1 10 3 10 1 11 4 11 1 12 6 12 1 13 7 13 1 @MOLECULE FDBF00373 17 17 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.4230 0.0770 0.6200 C.ar 1 UNK 0.0248 2 C1 -2.5300 0.8370 -0.5460 C.ar 1 UNK -0.0381 3 C2 -3.5460 1.7850 -0.6720 C.ar 1 UNK -0.0487 4 C3 -4.4550 1.9750 0.3680 C.ar 1 UNK -0.0587 5 C4 -4.3500 1.2170 1.5340 C.ar 1 UNK -0.0598 6 C5 -3.3340 0.2690 1.6600 C.ar 1 UNK -0.0410 7 C6 -3.6580 2.5960 -1.9180 C.3 1 UNK -0.0397 8 N -1.3990 -0.8810 0.7470 N.pl3 1 UNK -0.3580 9 H -1.8569 0.6975 -1.3157 H 1 UNK 0.0639 10 H1 -5.2059 2.6768 0.2750 H 1 UNK 0.0620 11 H2 -5.0235 1.3572 2.3033 H 1 UNK 0.0618 12 H3 -3.2560 -0.2910 2.5233 H 1 UNK 0.0636 13 H4 -2.8814 2.3142 -2.5980 H 1 UNK 0.0278 14 H5 -3.5622 3.6342 -1.6776 H 1 UNK 0.0278 15 H6 -4.6108 2.4216 -2.3726 H 1 UNK 0.0278 16 H7 -0.7570 -1.0156 0.0128 H 1 UNK 0.1423 17 H8 -1.3250 -1.4163 1.5700 H 1 UNK 0.1423 @BOND 1 7 3 1 2 3 2 ar 3 3 4 ar 4 2 1 ar 5 4 5 ar 6 1 8 1 7 1 6 ar 8 5 6 ar 9 2 9 1 10 4 10 1 11 5 11 1 12 6 12 1 13 7 13 1 14 7 14 1 15 7 15 1 16 8 16 1 17 8 17 1 @MOLECULE FDBF00374 26 27 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.4230 0.0770 0.6200 C.ar 1 UNK 0.0316 2 C1 -2.5300 0.8370 -0.5460 C.ar 1 UNK -0.0376 3 C2 -3.5460 1.7850 -0.6720 C.ar 1 UNK -0.0487 4 C3 -4.4550 1.9750 0.3680 C.ar 1 UNK -0.0587 5 C4 -4.3500 1.2170 1.5340 C.ar 1 UNK -0.0598 6 C5 -3.3340 0.2690 1.6600 C.ar 1 UNK -0.0405 7 C6 -3.6580 2.5960 -1.9180 C.3 1 UNK -0.0397 8 N -1.3990 -0.8810 0.7470 N.pl3 1 UNK -0.3144 9 N1 0.5960 -3.2650 -2.0870 N.ar 1 UNK -0.2631 10 C7 1.2060 -2.8610 -0.9500 C.ar 1 UNK 0.0293 11 C8 0.5890 -2.0820 0.0000 C.ar 1 UNK -0.0224 12 C9 -0.7160 -1.6810 -0.1940 C.ar 1 UNK 0.0342 13 C10 -1.3770 -2.0760 -1.3520 C.ar 1 UNK -0.0224 14 C11 -0.6830 -2.8610 -2.2590 C.ar 1 UNK 0.0293 15 H -1.8569 0.6975 -1.3157 H 1 UNK 0.0639 16 H1 -5.2059 2.6768 0.2750 H 1 UNK 0.0620 17 H2 -5.0235 1.3572 2.3033 H 1 UNK 0.0618 18 H3 -3.2560 -0.2910 2.5233 H 1 UNK 0.0636 19 H4 -2.8814 2.3142 -2.5980 H 1 UNK 0.0278 20 H5 -3.5622 3.6342 -1.6776 H 1 UNK 0.0278 21 H6 -4.6108 2.4216 -2.3726 H 1 UNK 0.0278 22 H7 -1.1007 -1.0202 1.6748 H 1 UNK 0.1522 23 H8 2.1828 -3.1517 -0.7873 H 1 UNK 0.0830 24 H9 1.0986 -1.7995 0.8518 H 1 UNK 0.0651 25 H10 -2.3534 -1.7935 -1.5303 H 1 UNK 0.0651 26 H11 -1.1724 -3.1554 -3.1186 H 1 UNK 0.0830 @BOND 1 14 9 ar 2 14 13 ar 3 9 10 ar 4 7 3 1 5 13 12 ar 6 10 11 ar 7 3 2 ar 8 3 4 ar 9 2 1 ar 10 12 11 ar 11 12 8 1 12 4 5 ar 13 1 8 1 14 1 6 ar 15 5 6 ar 16 2 15 1 17 4 16 1 18 5 17 1 19 6 18 1 20 7 19 1 21 7 20 1 22 7 21 1 23 8 22 1 24 10 23 1 25 11 24 1 26 13 25 1 27 14 26 1 @MOLECULE FDBF00375 21 22 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.9380 -1.2120 -0.5660 C.3 1 UNK -0.0345 2 O -0.1140 -0.6060 1.6320 O.3 1 UNK -0.3676 3 C1 -0.0690 -0.2350 0.2170 C.3 1 UNK 0.0816 4 C2 1.3870 -0.3360 -0.1350 C.ar 1 UNK -0.0137 5 C3 2.0970 -0.8280 0.9510 C.ar 1 UNK -0.0151 6 C4 1.1730 -1.0950 2.0760 C.3 1 UNK 0.0738 7 C5 3.4660 -1.0240 0.8880 C.ar 1 UNK -0.0386 8 C6 4.1250 -0.7110 -0.3020 C.ar 1 UNK 0.0521 9 C7 3.4110 -0.2160 -1.4030 C.ar 1 UNK -0.0440 10 C8 2.0300 -0.0270 -1.3250 C.ar 1 UNK -0.0546 11 N 6.6870 -1.0530 -0.4820 N.1 1 UNK -0.1909 12 C9 5.5390 -0.9000 -0.4010 C.1 1 UNK 0.0992 13 H -0.9166 -0.9551 -1.6045 H 1 UNK 0.0258 14 H1 -1.9446 -1.1611 -0.2066 H 1 UNK 0.0258 15 H2 -0.5629 -2.2057 -0.4366 H 1 UNK 0.0258 16 H3 -0.4438 0.7423 -0.0051 H 1 UNK 0.0644 17 H4 1.4903 -0.5730 2.9545 H 1 UNK 0.0610 18 H5 1.1408 -2.1339 2.3300 H 1 UNK 0.0610 19 H6 3.9859 -1.3920 1.6999 H 1 UNK 0.0634 20 H7 3.9103 0.0102 -2.2774 H 1 UNK 0.0630 21 H8 1.4999 0.3341 -2.1335 H 1 UNK 0.0622 @BOND 1 9 10 ar 2 9 8 ar 3 10 4 ar 4 1 3 1 5 11 12 3 6 12 8 1 7 8 7 ar 8 4 3 1 9 4 5 ar 10 3 2 1 11 7 5 ar 12 5 6 1 13 2 6 1 14 1 13 1 15 1 14 1 16 1 15 1 17 3 16 1 18 6 17 1 19 6 18 1 20 7 19 1 21 9 20 1 22 10 21 1 @MOLECULE FDBF00376 24 25 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.9380 -1.2120 -0.5660 C.3 1 UNK -0.0252 2 O -0.1140 -0.6060 1.6320 O.3 1 UNK -0.3674 3 C1 -0.0690 -0.2350 0.2170 C.3 1 UNK 0.0841 4 C2 1.3870 -0.3360 -0.1350 C.ar 1 UNK -0.0135 5 C3 2.0970 -0.8280 0.9510 C.ar 1 UNK -0.0151 6 C4 1.1730 -1.0950 2.0760 C.3 1 UNK 0.0738 7 C5 3.4660 -1.0240 0.8880 C.ar 1 UNK -0.0386 8 C6 4.1250 -0.7110 -0.3020 C.ar 1 UNK 0.0521 9 C7 3.4110 -0.2160 -1.4030 C.ar 1 UNK -0.0440 10 C8 2.0300 -0.0270 -1.3250 C.ar 1 UNK -0.0546 11 N 6.6870 -1.0530 -0.4820 N.1 1 UNK -0.1909 12 C9 5.5390 -0.9000 -0.4010 C.1 1 UNK 0.0992 13 C10 -2.3640 -1.2500 -0.0200 C.3 1 UNK -0.0626 14 H -0.9658 -0.9084 -1.5917 H 1 UNK 0.0291 15 H1 -0.5147 -2.1901 -0.4711 H 1 UNK 0.0291 16 H2 -0.4438 0.7423 -0.0051 H 1 UNK 0.0646 17 H3 1.4903 -0.5730 2.9545 H 1 UNK 0.0610 18 H4 1.1408 -2.1339 2.3300 H 1 UNK 0.0610 19 H5 3.9859 -1.3920 1.6999 H 1 UNK 0.0634 20 H6 3.9103 0.0102 -2.2774 H 1 UNK 0.0630 21 H7 1.4999 0.3341 -2.1335 H 1 UNK 0.0622 22 H8 -2.8050 -0.2789 -0.1064 H 1 UNK 0.0231 23 H9 -2.3442 -1.5424 1.0091 H 1 UNK 0.0231 24 H10 -2.9417 -1.9552 -0.5802 H 1 UNK 0.0231 @BOND 1 9 10 ar 2 9 8 ar 3 10 4 ar 4 1 13 1 5 1 3 1 6 11 12 3 7 12 8 1 8 8 7 ar 9 4 3 1 10 4 5 ar 11 3 2 1 12 7 5 ar 13 5 6 1 14 2 6 1 15 1 14 1 16 1 15 1 17 3 16 1 18 6 17 1 19 6 18 1 20 7 19 1 21 9 20 1 22 10 21 1 23 13 22 1 24 13 23 1 25 13 24 1 @MOLECULE FDBF00377 20 19 0 0 0 SMALL GASTEIGER @ATOM 1 N -4.5890 -2.2440 -0.2850 N.4 1 UNK 0.2309 2 C -4.5660 -2.6710 1.1150 C.3 1 UNK -0.0433 3 C1 -5.4390 -3.1360 -1.0740 C.3 1 UNK -0.0433 4 C2 -0.9380 -1.2120 -0.5660 C.3 1 UNK -0.0605 5 C3 -2.3640 -1.2500 -0.0200 C.3 1 UNK -0.0154 6 C4 -3.2380 -2.2040 -0.8320 C.3 1 UNK -0.0327 7 H -4.9783 -1.3023 -0.3302 H 1 UNK 0.2028 8 H1 -4.1596 -3.6587 1.1800 H 1 UNK 0.0777 9 H2 -5.5624 -2.6689 1.5049 H 1 UNK 0.0777 10 H3 -3.9592 -1.9975 1.6834 H 1 UNK 0.0777 11 H4 -5.0442 -4.1298 -1.0372 H 1 UNK 0.0777 12 H5 -5.4637 -2.7994 -2.0894 H 1 UNK 0.0777 13 H6 -6.4308 -3.1312 -0.6724 H 1 UNK 0.0777 14 H7 -0.3495 -0.5376 0.0202 H 1 UNK 0.0232 15 H8 -0.9542 -0.8797 -1.5830 H 1 UNK 0.0232 16 H9 -0.5114 -2.1921 -0.5178 H 1 UNK 0.0232 17 H10 -2.3399 -1.5788 0.9979 H 1 UNK 0.0314 18 H11 -2.7803 -0.2666 -0.0875 H 1 UNK 0.0314 19 H12 -3.2782 -1.8680 -1.8471 H 1 UNK 0.0814 20 H13 -2.8155 -3.1860 -0.7868 H 1 UNK 0.0814 @BOND 1 3 1 1 2 6 1 1 3 6 5 1 4 4 5 1 5 1 2 1 6 1 7 1 7 2 8 1 8 2 9 1 9 2 10 1 10 3 11 1 11 3 12 1 12 3 13 1 13 4 14 1 14 4 15 1 15 4 16 1 16 5 17 1 17 5 18 1 18 6 19 1 19 6 20 1 @MOLECULE FDBF00378 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 F -2.0570 5.0070 -0.1690 F 1 UNK -0.2055 2 C -1.5840 3.7580 -0.0770 C.ar 1 UNK 0.1234 3 C1 -1.6300 2.9110 -1.1840 C.ar 1 UNK -0.0265 4 C2 -1.1370 1.6100 -1.0880 C.ar 1 UNK -0.0590 5 C3 -0.5970 1.1570 0.1150 C.ar 1 UNK -0.0616 6 C4 -0.5500 2.0030 1.2220 C.ar 1 UNK -0.0590 7 C5 -1.0440 3.3040 1.1270 C.ar 1 UNK -0.0265 8 H -2.0290 3.2471 -2.0744 H 1 UNK 0.0646 9 H1 -1.1718 0.9829 -1.9069 H 1 UNK 0.0618 10 H2 -0.2317 0.1944 0.1860 H 1 UNK 0.0618 11 H3 -0.1497 1.6667 2.1118 H 1 UNK 0.0618 12 H4 -1.0102 3.9303 1.9465 H 1 UNK 0.0646 @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 3 8 1 9 4 9 1 10 5 10 1 11 6 11 1 12 7 12 1 @MOLECULE FDBF00379 16 17 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.1140 -0.6060 1.6320 O.2 1 UNK -0.4698 2 C -0.0690 -0.2350 0.2170 C.ar 1 UNK 0.0994 3 C1 1.3870 -0.3360 -0.1350 C.ar 1 UNK 0.0199 4 C2 2.0970 -0.8280 0.9510 C.ar 1 UNK 0.0211 5 C3 1.1730 -1.0950 2.0760 C.ar 1 UNK 0.0994 6 C4 3.4660 -1.0240 0.8880 C.ar 1 UNK -0.0336 7 C5 4.1250 -0.7110 -0.3020 C.ar 1 UNK 0.0525 8 C6 3.4110 -0.2160 -1.4030 C.ar 1 UNK -0.0437 9 C7 2.0300 -0.0270 -1.3250 C.ar 1 UNK -0.0498 10 N 6.6870 -1.0530 -0.4820 N.1 1 UNK -0.1909 11 C8 5.5390 -0.9000 -0.4010 C.1 1 UNK 0.0992 12 H -0.8548 0.0334 -0.3958 H 1 UNK 0.1035 13 H1 1.3983 -1.5351 2.9818 H 1 UNK 0.1035 14 H2 3.9859 -1.3920 1.6999 H 1 UNK 0.0637 15 H3 3.9103 0.0102 -2.2774 H 1 UNK 0.0631 16 H4 1.4999 0.3341 -2.1335 H 1 UNK 0.0625 @BOND 1 1 2 ar 2 1 5 ar 3 2 3 ar 4 3 4 ar 5 3 9 ar 6 4 5 ar 7 4 6 ar 8 6 7 ar 9 7 8 ar 10 7 11 1 11 8 9 ar 12 10 11 3 13 2 12 1 14 5 13 1 15 6 14 1 16 8 15 1 17 9 16 1 @MOLECULE FDBF00380 21 21 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.9410 -0.2380 0.9150 C.3 1 UNK -0.0216 2 N 4.1960 -2.7260 0.8600 N.4 1 UNK 0.2350 3 C1 3.7330 -1.5320 0.1390 C.3 1 UNK -0.0238 4 C2 4.5720 -1.5680 -1.1410 C.3 1 UNK -0.0051 5 C3 4.9440 -3.0330 -1.3380 C.3 1 UNK -0.0074 6 C4 4.3110 -3.7660 -0.1660 C.3 1 UNK -0.0317 7 C5 3.2990 -3.1340 1.9350 C.3 1 UNK -0.0429 8 H 3.5838 0.5871 0.3349 H 1 UNK 0.0284 9 H1 4.9835 -0.1070 1.1172 H 1 UNK 0.0284 10 H2 3.4018 -0.2851 1.8380 H 1 UNK 0.0284 11 H3 5.0815 -2.5419 1.3316 H 1 UNK 0.2033 12 H4 2.6772 -1.5464 -0.0342 H 1 UNK 0.0848 13 H5 4.0016 -1.2111 -1.9730 H 1 UNK 0.0321 14 H6 5.4376 -0.9433 -1.0679 H 1 UNK 0.0321 15 H7 6.0070 -3.1550 -1.3270 H 1 UNK 0.0319 16 H8 4.6000 -3.4100 -2.2784 H 1 UNK 0.0319 17 H9 4.9370 -4.5668 0.1684 H 1 UNK 0.0814 18 H10 3.3724 -4.2170 -0.4120 H 1 UNK 0.0814 19 H11 2.3325 -3.3506 1.5302 H 1 UNK 0.0778 20 H12 3.2168 -2.3428 2.6506 H 1 UNK 0.0778 21 H13 3.6895 -4.0080 2.4130 H 1 UNK 0.0778 @BOND 1 5 4 1 2 5 6 1 3 4 3 1 4 6 2 1 5 3 2 1 6 3 1 1 7 2 7 1 8 1 8 1 9 1 9 1 10 1 10 1 11 2 11 1 12 3 12 1 13 4 13 1 14 4 14 1 15 5 15 1 16 5 16 1 17 6 17 1 18 6 18 1 19 7 19 1 20 7 20 1 21 7 21 1 @MOLECULE FDBF00381 18 18 0 0 0 SMALL GASTEIGER @ATOM 1 C -4.6530 -0.5570 0.0620 C.ar 1 UNK 0.0879 2 C1 -4.4630 -1.9240 0.1730 C.ar 1 UNK -0.0369 3 C2 -5.1390 -2.7780 -0.6980 C.ar 1 UNK -0.0600 4 C3 -5.9950 -2.2520 -1.6660 C.ar 1 UNK -0.0616 5 C4 -6.1750 -0.8730 -1.7630 C.ar 1 UNK -0.0600 6 C5 -5.4990 -0.0180 -0.8920 C.ar 1 UNK -0.0369 7 C6 -2.2840 0.8800 0.3290 C.3 1 UNK 0.0596 8 S -3.7970 0.5260 1.1670 S.O2 1 UNK -0.0059 9 O -4.5790 1.7470 1.2550 O.2 1 UNK -0.1696 10 O1 -3.4740 -0.2250 2.3680 O.2 1 UNK -0.1696 11 H -3.8287 -2.3064 0.8917 H 1 UNK 0.0636 12 H1 -5.0061 -3.7989 -0.6265 H 1 UNK 0.0618 13 H2 -6.4952 -2.8840 -2.3105 H 1 UNK 0.0618 14 H3 -6.8084 -0.4845 -2.4792 H 1 UNK 0.0618 15 H4 -5.6281 1.0038 -0.9581 H 1 UNK 0.0636 16 H5 -2.4913 1.4343 -0.5625 H 1 UNK 0.0468 17 H6 -1.7949 -0.0367 0.0734 H 1 UNK 0.0468 18 H7 -1.6488 1.4570 0.9682 H 1 UNK 0.0468 @BOND 1 5 4 ar 2 5 6 ar 3 4 3 ar 4 6 1 ar 5 3 2 ar 6 1 2 ar 7 1 8 1 8 7 8 1 9 8 9 2 10 8 10 2 11 2 11 1 12 3 12 1 13 4 13 1 14 5 14 1 15 6 15 1 16 7 16 1 17 7 17 1 18 7 18 1 @MOLECULE FDBF00382 21 21 0 0 0 SMALL GASTEIGER @ATOM 1 C -4.6530 -0.5570 0.0620 C.ar 1 UNK 0.0882 2 C1 -4.4630 -1.9240 0.1730 C.ar 1 UNK -0.0369 3 C2 -5.1390 -2.7780 -0.6980 C.ar 1 UNK -0.0600 4 C3 -5.9950 -2.2520 -1.6660 C.ar 1 UNK -0.0616 5 C4 -6.1750 -0.8730 -1.7630 C.ar 1 UNK -0.0600 6 C5 -5.4990 -0.0180 -0.8920 C.ar 1 UNK -0.0369 7 C6 -2.2840 0.8800 0.3290 C.3 1 UNK 0.0681 8 C7 -1.3770 1.8200 1.1280 C.3 1 UNK -0.0453 9 S -3.7970 0.5260 1.1670 S.O2 1 UNK -0.0033 10 O -4.5790 1.7470 1.2550 O.2 1 UNK -0.1694 11 O1 -3.4740 -0.2250 2.3680 O.2 1 UNK -0.1694 12 H -3.8287 -2.3064 0.8917 H 1 UNK 0.0636 13 H1 -5.0061 -3.7989 -0.6265 H 1 UNK 0.0618 14 H2 -6.4952 -2.8840 -2.3105 H 1 UNK 0.0618 15 H3 -6.8084 -0.4845 -2.4792 H 1 UNK 0.0618 16 H4 -5.6281 1.0038 -0.9581 H 1 UNK 0.0636 17 H5 -1.7622 -0.0388 0.1601 H 1 UNK 0.0501 18 H6 -2.5286 1.3685 -0.5910 H 1 UNK 0.0501 19 H7 -1.1142 1.3581 2.0567 H 1 UNK 0.0245 20 H8 -1.8940 2.7371 1.3195 H 1 UNK 0.0245 21 H9 -0.4890 2.0217 0.5662 H 1 UNK 0.0245 @BOND 1 5 4 ar 2 5 6 ar 3 4 3 ar 4 6 1 ar 5 3 2 ar 6 1 2 ar 7 1 9 1 8 7 8 1 9 7 9 1 10 9 10 2 11 9 11 2 12 2 12 1 13 3 13 1 14 4 14 1 15 5 15 1 16 6 16 1 17 7 17 1 18 7 18 1 19 8 19 1 20 8 20 1 21 8 21 1 @MOLECULE FDBF00385 13 12 0 0 0 SMALL GASTEIGER @ATOM 1 N 1.0730 0.8190 -0.7500 N.pl3 1 UNK -0.3384 2 N1 2.1240 -1.2880 -0.3090 N.2 1 UNK -0.2800 3 C 2.0650 0.0110 -0.2010 C.2 1 UNK 0.0752 4 C1 3.2340 -1.9800 0.3290 C.3 1 UNK 0.0297 5 C2 -0.0670 0.3980 -1.5320 C.3 1 UNK -0.0016 6 H 1.1577 1.7862 -0.5871 H 1 UNK 0.1466 7 H1 2.8140 0.4770 0.3345 H 1 UNK 0.0992 8 H2 3.1463 -3.0320 0.1542 H 1 UNK 0.0472 9 H3 3.2145 -1.7906 1.3819 H 1 UNK 0.0472 10 H4 4.1573 -1.6262 -0.0800 H 1 UNK 0.0472 11 H5 -0.0513 -0.6663 -1.6410 H 1 UNK 0.0425 12 H6 -0.0256 0.8561 -2.4981 H 1 UNK 0.0425 13 H7 -0.9682 0.6924 -1.0359 H 1 UNK 0.0425 @BOND 1 5 1 1 2 1 3 1 3 2 3 2 4 2 4 1 5 1 6 1 6 3 7 1 7 4 8 1 8 4 9 1 9 4 10 1 10 5 11 1 11 5 12 1 12 5 13 1 @MOLECULE FDBF00386 15 14 0 0 0 SMALL GASTEIGER @ATOM 1 N 1.0730 0.8190 -0.7500 N.pl3 1 UNK -0.1297 2 N1 2.1240 -1.2880 -0.3090 N.pl3 1 UNK -0.2787 3 C 2.0650 0.0110 -0.2010 C.cat 1 UNK 0.3781 4 C1 3.2340 -1.9800 0.3290 C.3 1 UNK 0.0534 5 N2 3.0420 0.7000 0.5060 N.pl3 1 UNK -0.2787 6 C2 2.8200 1.9400 1.2150 C.3 1 UNK 0.0534 7 H 0.3397 0.4150 -1.2680 H 1 UNK 0.3062 8 H1 1.4369 -1.7860 -0.8081 H 1 UNK 0.2576 9 H2 3.8658 -1.2672 0.8165 H 1 UNK 0.0618 10 H3 3.7975 -2.5086 -0.4112 H 1 UNK 0.0618 11 H4 2.8548 -2.6730 1.0507 H 1 UNK 0.0618 12 H5 3.9488 0.3172 0.5256 H 1 UNK 0.2576 13 H6 1.7969 2.2343 1.1072 H 1 UNK 0.0618 14 H7 3.4545 2.7007 0.8104 H 1 UNK 0.0618 15 H8 3.0443 1.8029 2.2522 H 1 UNK 0.0618 @BOND 1 1 3 2 2 2 3 1 3 2 4 1 4 3 5 1 5 5 6 1 6 1 7 1 7 2 8 1 8 4 9 1 9 4 10 1 10 4 11 1 11 5 12 1 12 6 13 1 13 6 14 1 14 6 15 1 @MOLECULE FDBF00387 18 17 0 0 0 SMALL GASTEIGER @ATOM 1 N 1.0730 0.8190 -0.7500 N.pl3 1 UNK -0.1169 2 N1 2.1240 -1.2880 -0.3090 N.pl3 1 UNK -0.2786 3 C 2.0650 0.0110 -0.2010 C.cat 1 UNK 0.3803 4 C1 3.2340 -1.9800 0.3290 C.3 1 UNK 0.0534 5 N2 3.0420 0.7000 0.5060 N.pl3 1 UNK -0.2786 6 C2 2.8200 1.9400 1.2150 C.3 1 UNK 0.0534 7 C3 -0.0670 0.3980 -1.5320 C.3 1 UNK 0.0940 8 H 1.4369 -1.7860 -0.8081 H 1 UNK 0.2576 9 H1 3.8658 -1.2672 0.8165 H 1 UNK 0.0618 10 H2 3.7975 -2.5086 -0.4112 H 1 UNK 0.0618 11 H3 2.8548 -2.6730 1.0507 H 1 UNK 0.0618 12 H4 3.9488 0.3172 0.5256 H 1 UNK 0.2576 13 H5 1.7969 2.2343 1.1072 H 1 UNK 0.0618 14 H6 3.4545 2.7007 0.8104 H 1 UNK 0.0618 15 H7 3.0443 1.8029 2.2522 H 1 UNK 0.0618 16 H8 -0.6454 1.2545 -1.8090 H 1 UNK 0.0656 17 H9 -0.6711 -0.2680 -0.9519 H 1 UNK 0.0656 18 H10 0.2714 -0.1043 -2.4141 H 1 UNK 0.0656 @BOND 1 7 1 1 2 1 3 2 3 2 3 1 4 2 4 1 5 3 5 1 6 5 6 1 7 2 8 1 8 4 9 1 9 4 10 1 10 4 11 1 11 5 12 1 12 6 13 1 13 6 14 1 14 6 15 1 15 7 16 1 16 7 17 1 17 7 18 1 @MOLECULE FDBF00388 23 23 0 0 0 SMALL GASTEIGER @ATOM 1 N 1.0730 0.8190 -0.7500 N.pl3 1 UNK -0.3312 2 N1 2.1240 -1.2880 -0.3090 N.2 1 UNK -0.2800 3 C 2.0650 0.0110 -0.2010 C.2 1 UNK 0.0757 4 C1 3.2340 -1.9800 0.3290 C.3 1 UNK 0.0297 5 C2 -0.0670 0.3980 -1.5320 C.3 1 UNK 0.0351 6 C3 -1.2740 0.1380 -0.6690 C.ar 1 UNK -0.0304 7 C4 -1.4820 -1.1320 -0.1500 C.ar 1 UNK -0.0571 8 C5 -2.6000 -1.3720 0.6490 C.ar 1 UNK -0.0615 9 C6 -3.4970 -0.3400 0.9220 C.ar 1 UNK -0.0617 10 C7 -3.2770 0.9330 0.3950 C.ar 1 UNK -0.0615 11 C8 -2.1600 1.1730 -0.4050 C.ar 1 UNK -0.0571 12 H 1.1577 1.7862 -0.5871 H 1 UNK 0.1472 13 H1 2.8140 0.4770 0.3345 H 1 UNK 0.0992 14 H2 3.1463 -3.0320 0.1542 H 1 UNK 0.0472 15 H3 3.2145 -1.7906 1.3819 H 1 UNK 0.0472 16 H4 4.1573 -1.6262 -0.0800 H 1 UNK 0.0472 17 H5 0.1849 -0.5010 -2.0547 H 1 UNK 0.0511 18 H6 -0.3103 1.1853 -2.2146 H 1 UNK 0.0511 19 H7 -0.8150 -1.8928 -0.3535 H 1 UNK 0.0621 20 H8 -2.7633 -2.3138 1.0382 H 1 UNK 0.0618 21 H9 -4.3236 -0.5178 1.5138 H 1 UNK 0.0618 22 H10 -3.9407 1.6970 0.5971 H 1 UNK 0.0618 23 H11 -1.9937 2.1128 -0.7975 H 1 UNK 0.0621 @BOND 1 5 1 1 2 5 6 1 3 1 3 1 4 6 11 ar 5 6 7 ar 6 11 10 ar 7 2 3 2 8 2 4 1 9 7 8 ar 10 10 9 ar 11 8 9 ar 12 1 12 1 13 3 13 1 14 4 14 1 15 4 15 1 16 4 16 1 17 5 17 1 18 5 18 1 19 7 19 1 20 8 20 1 21 9 21 1 22 10 22 1 23 11 23 1 @MOLECULE FDBF00389 10 9 0 0 0 SMALL GASTEIGER @ATOM 1 N 1.0730 0.8190 -0.7500 N.pl3 1 UNK -0.3494 2 N1 2.1240 -1.2880 -0.3090 N.2 1 UNK -0.2802 3 C 2.0650 0.0110 -0.2010 C.2 1 UNK 0.0728 4 C1 3.2340 -1.9800 0.3290 C.3 1 UNK 0.0297 5 H 1.1046 1.7944 -0.6199 H 1 UNK 0.1431 6 H1 0.3399 0.4150 -1.2683 H 1 UNK 0.1431 7 H2 2.8140 0.4770 0.3345 H 1 UNK 0.0990 8 H3 3.1463 -3.0320 0.1542 H 1 UNK 0.0472 9 H4 3.2145 -1.7906 1.3819 H 1 UNK 0.0472 10 H5 4.1573 -1.6262 -0.0800 H 1 UNK 0.0472 @BOND 1 1 3 1 2 2 3 2 3 2 4 1 4 1 5 1 5 1 6 1 6 3 7 1 7 4 8 1 8 4 9 1 9 4 10 1 @MOLECULE FDBF00390 27 29 0 0 0 SMALL GASTEIGER @ATOM 1 F -1.4920 2.8370 -0.0980 F 1 UNK -0.2055 2 C -0.5740 1.8590 -0.1100 C.3 1 UNK 0.1242 3 C1 -0.9600 0.5270 -0.2300 C.3 1 UNK -0.0245 4 C2 0.0010 -0.4870 -0.2410 C.3 1 UNK -0.0348 5 C3 1.3690 -0.1870 -0.1340 C.3 1 UNK 0.0532 6 N 2.3780 -1.1920 -0.1410 N.4 1 UNK -0.3428 7 C4 3.7060 -0.8260 -0.0320 C.3 1 UNK 0.0179 8 C5 4.1630 0.4260 0.0860 C.3 1 UNK 0.0607 9 C6 3.1760 1.5360 0.1030 C.2 1 UNK 0.1983 10 O 3.5300 2.7030 0.2070 O.2 1 UNK -0.2865 11 C7 1.7390 1.1700 -0.0130 C.3 1 UNK 0.0485 12 C8 0.7750 2.1850 -0.0020 C.3 1 UNK -0.0136 13 O1 5.8570 1.7380 0.9250 O.co2 1 UNK -0.5445 14 C9 5.6090 0.6320 0.1920 C.2 1 UNK 0.0767 15 O2 6.4490 -0.0920 -0.3110 O.co2 1 UNK -0.5445 16 C10 2.0950 -2.6410 -0.2630 C.3 1 UNK 0.0347 17 C11 2.6190 -3.6060 0.7460 C.3 1 UNK -0.0302 18 C12 1.1480 -3.3140 0.6730 C.3 1 UNK -0.0302 19 H -1.9605 0.2874 -0.3112 H 1 UNK 0.0647 20 H1 -0.2986 -1.4706 -0.3290 H 1 UNK 0.0639 21 H2 4.4061 -1.5841 -0.0425 H 1 UNK 0.0817 22 H3 1.0635 3.1719 0.0859 H 1 UNK 0.0654 23 H4 2.1658 -2.5489 -1.3267 H 1 UNK 0.0528 24 H5 3.1945 -3.2531 1.5762 H 1 UNK 0.0286 25 H6 3.2186 -4.4914 0.7077 H 1 UNK 0.0286 26 H7 0.4717 -4.0582 0.3074 H 1 UNK 0.0286 27 H8 0.4056 -2.9823 1.3686 H 1 UNK 0.0286 @BOND 1 15 14 ar 2 16 6 1 3 16 18 1 4 16 17 1 5 4 3 1 6 4 5 1 7 3 2 1 8 6 5 1 9 6 7 1 10 5 11 1 11 2 1 1 12 2 12 1 13 7 8 1 14 11 12 1 15 11 9 1 16 8 9 1 17 8 14 1 18 9 10 2 19 14 13 ar 20 18 17 1 21 3 19 1 22 4 20 1 23 7 21 1 24 12 22 1 25 16 23 1 26 17 24 1 27 17 25 1 28 18 26 1 29 18 27 1 @MOLECULE FDBF00392 28 28 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.6580 1.3110 -0.2430 C.3 1 UNK -0.0045 2 C1 0.9630 2.5430 0.3510 C.3 1 UNK -0.0473 3 C2 1.0720 3.7530 -0.5730 C.3 1 UNK -0.0527 4 C3 2.5230 4.0580 -0.9320 C.3 1 UNK -0.0530 5 C4 3.2230 2.8380 -1.5220 C.3 1 UNK -0.0527 6 C5 3.1170 1.6260 -0.6000 C.3 1 UNK -0.0473 7 C6 1.5810 0.1300 0.7220 C.3 1 UNK 0.1543 8 O 2.2980 0.5150 1.9020 O.3 1 UNK -0.3803 9 O1 -0.6060 -0.5510 0.0810 O.3 1 UNK -0.4661 10 C7 0.1230 -0.0800 1.1370 C.2 1 UNK 0.3360 11 O2 -0.3140 0.1400 2.2600 O.2 1 UNK -0.2479 12 C8 -1.9900 -0.7970 0.3470 C.3 1 UNK 0.0817 13 H 1.1461 1.0421 -1.1433 H 1 UNK 0.0331 14 H1 -0.0713 2.3168 0.5056 H 1 UNK 0.0269 15 H2 1.4450 2.7846 1.2753 H 1 UNK 0.0269 16 H3 0.5267 3.5536 -1.4718 H 1 UNK 0.0265 17 H4 0.6689 4.6018 -0.0611 H 1 UNK 0.0265 18 H5 2.5439 4.8514 -1.6497 H 1 UNK 0.0265 19 H6 3.0375 4.3392 -0.0370 H 1 UNK 0.0265 20 H7 4.2567 3.0701 -1.6723 H 1 UNK 0.0265 21 H8 2.7461 2.5952 -2.4486 H 1 UNK 0.0265 22 H9 3.6589 1.8268 0.3005 H 1 UNK 0.0269 23 H10 3.5254 0.7801 -1.1124 H 1 UNK 0.0269 24 H11 1.9747 -0.7559 0.2692 H 1 UNK 0.0713 25 H12 1.9030 1.3199 2.2722 H 1 UNK 0.2105 26 H13 -2.4646 -1.1607 -0.5404 H 1 UNK 0.0661 27 H14 -2.4610 0.1127 0.6561 H 1 UNK 0.0661 28 H15 -2.0796 -1.5270 1.1242 H 1 UNK 0.0661 @BOND 1 5 4 1 2 5 6 1 3 4 3 1 4 6 1 1 5 3 2 1 6 1 2 1 7 1 7 1 8 9 12 1 9 9 10 1 10 7 10 1 11 7 8 1 12 10 11 2 13 1 13 1 14 2 14 1 15 2 15 1 16 3 16 1 17 3 17 1 18 4 18 1 19 4 19 1 20 5 20 1 21 5 21 1 22 6 22 1 23 6 23 1 24 7 24 1 25 8 25 1 26 12 26 1 27 12 27 1 28 12 28 1 @MOLECULE FDBF00393 23 22 0 0 0 SMALL GASTEIGER @ATOM 1 C -4.5800 0.1650 1.2070 C.3 1 UNK -0.0335 2 C1 -4.2890 1.6290 1.4550 C.3 1 UNK -0.0244 3 C2 -2.8420 0.0620 -0.5660 C.3 1 UNK -0.0416 4 C3 -4.6550 -1.6370 -0.5040 C.3 1 UNK -0.0335 5 C4 -4.4370 -1.9710 -1.9630 C.3 1 UNK -0.0244 6 N -4.2760 -0.1700 -0.2600 N.4 1 UNK 0.2386 7 C5 -5.1710 0.7080 -1.1450 C.3 1 UNK -0.0416 8 H -3.9658 -0.4349 1.8455 H 1 UNK 0.0812 9 H1 -5.6100 -0.0365 1.4152 H 1 UNK 0.0812 10 H2 -3.2586 1.8282 1.2462 H 1 UNK 0.0281 11 H3 -4.4981 1.8660 2.4773 H 1 UNK 0.0281 12 H4 -4.9045 2.2281 0.8169 H 1 UNK 0.0281 13 H5 -2.6529 -0.1774 -1.5916 H 1 UNK 0.0778 14 H6 -2.2382 -0.5589 0.0624 H 1 UNK 0.0778 15 H7 -2.6013 1.0895 -0.3893 H 1 UNK 0.0778 16 H8 -4.0430 -2.2705 0.1035 H 1 UNK 0.0812 17 H9 -5.6831 -1.7897 -0.2500 H 1 UNK 0.0812 18 H10 -3.4083 -1.8175 -2.2142 H 1 UNK 0.0281 19 H11 -5.0505 -1.3379 -2.5694 H 1 UNK 0.0281 20 H12 -4.6980 -2.9939 -2.1376 H 1 UNK 0.0281 21 H13 -4.9765 0.4918 -2.1747 H 1 UNK 0.0778 22 H14 -4.9621 1.7394 -0.9515 H 1 UNK 0.0778 23 H15 -6.1984 0.5050 -0.9258 H 1 UNK 0.0778 @BOND 1 5 4 1 2 7 6 1 3 3 6 1 4 4 6 1 5 6 1 1 6 1 2 1 7 1 8 1 8 1 9 1 9 2 10 1 10 2 11 1 11 2 12 1 12 3 13 1 13 3 14 1 14 3 15 1 15 4 16 1 16 4 17 1 17 5 18 1 18 5 19 1 19 5 20 1 20 7 21 1 21 7 22 1 22 7 23 1 @MOLECULE FDBF00394 22 22 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.6580 1.3110 -0.2430 C.3 1 UNK -0.0178 2 C1 0.9630 2.5430 0.3510 C.3 1 UNK -0.0481 3 C2 1.0720 3.7530 -0.5730 C.3 1 UNK -0.0527 4 C3 2.5230 4.0580 -0.9320 C.3 1 UNK -0.0530 5 C4 3.2230 2.8380 -1.5220 C.3 1 UNK -0.0527 6 C5 3.1170 1.6260 -0.6000 C.3 1 UNK -0.0481 7 C6 1.5810 0.1300 0.7220 C.3 1 UNK 0.0470 8 O 2.2980 0.5150 1.9020 O.3 1 UNK -0.3947 9 H 1.1461 1.0421 -1.1433 H 1 UNK 0.0323 10 H1 1.4202 2.7805 1.2888 H 1 UNK 0.0269 11 H2 -0.0741 2.3123 0.4775 H 1 UNK 0.0269 12 H3 0.6499 4.6044 -0.0812 H 1 UNK 0.0265 13 H4 0.5435 3.5320 -1.4767 H 1 UNK 0.0265 14 H5 3.0428 4.3630 -0.0479 H 1 UNK 0.0265 15 H6 2.5299 4.8360 -1.6665 H 1 UNK 0.0265 16 H7 4.2567 3.0701 -1.6723 H 1 UNK 0.0265 17 H8 2.7461 2.5952 -2.4486 H 1 UNK 0.0265 18 H9 3.5447 0.7775 -1.0919 H 1 UNK 0.0269 19 H10 3.6417 1.8486 0.3056 H 1 UNK 0.0269 20 H11 2.0316 -0.7353 0.2825 H 1 UNK 0.0560 21 H12 0.5648 -0.1140 0.9515 H 1 UNK 0.0560 22 H13 3.2142 0.7306 1.6677 H 1 UNK 0.2094 @BOND 1 1 2 1 2 1 6 1 3 1 7 1 4 2 3 1 5 3 4 1 6 4 5 1 7 5 6 1 8 7 8 1 9 1 9 1 10 2 10 1 11 2 11 1 12 3 12 1 13 3 13 1 14 4 14 1 15 4 15 1 16 5 16 1 17 5 17 1 18 6 18 1 19 6 19 1 20 7 20 1 21 7 21 1 22 8 22 1 @MOLECULE FDBF00395 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.6370 -4.0850 0.2860 C.ar 1 UNK 0.0047 2 C1 0.9470 -4.3050 1.4780 C.ar 1 UNK -0.0486 3 C2 0.7370 -5.6080 1.9310 C.ar 1 UNK -0.0607 4 C3 1.2160 -6.6890 1.1920 C.ar 1 UNK -0.0617 5 C4 1.9060 -6.4690 0.0000 C.ar 1 UNK -0.0607 6 C5 2.1160 -5.1670 -0.4530 C.ar 1 UNK -0.0486 7 S 1.9070 -2.4150 -0.2950 S.3 1 UNK -0.1426 8 H 0.5921 -3.5048 2.0245 H 1 UNK 0.0628 9 H1 0.2271 -5.7716 2.8132 H 1 UNK 0.0618 10 H2 1.0599 -7.6525 1.5272 H 1 UNK 0.0618 11 H3 2.2609 -7.2693 -0.5464 H 1 UNK 0.0618 12 H4 2.6259 -5.0038 -1.3352 H 1 UNK 0.0628 13 H5 2.5961 -2.4486 -1.4670 H 1 UNK 0.1071 @BOND 1 6 5 ar 2 6 1 ar 3 7 1 1 4 5 4 ar 5 1 2 ar 6 4 3 ar 7 2 3 ar 8 2 8 1 9 3 9 1 10 4 10 1 11 5 11 1 12 6 12 1 13 7 13 1 @MOLECULE FDBF00396 31 32 0 0 0 SMALL GASTEIGER @ATOM 1 N -1.7690 0.7780 0.8070 N.4 1 UNK 0.2333 2 C -2.1420 2.1920 0.6450 C.3 1 UNK -0.0290 3 C1 -3.2810 2.6510 1.5730 C.3 1 UNK 0.0022 4 C2 -4.5320 1.7710 1.3930 C.3 1 UNK -0.0286 5 C3 -4.1590 0.2810 1.4950 C.3 1 UNK -0.0093 6 C4 -2.9150 -0.1330 0.6940 C.3 1 UNK -0.0319 7 C5 -5.2990 2.0980 0.1010 C.3 1 UNK -0.0496 8 C6 -5.6380 3.5820 0.0060 C.3 1 UNK -0.0528 9 C7 -4.3850 4.4440 0.1110 C.3 1 UNK -0.0526 10 C8 -3.6080 4.1420 1.3890 C.3 1 UNK -0.0451 11 C9 -1.0200 0.5490 2.0430 C.3 1 UNK -0.0431 12 H -1.1495 0.5595 0.0267 H 1 UNK 0.2031 13 H1 -2.4517 2.3441 -0.3679 H 1 UNK 0.0817 14 H2 -1.2801 2.7705 0.9045 H 1 UNK 0.0817 15 H3 -2.9392 2.5309 2.5798 H 1 UNK 0.0355 16 H4 -5.2078 1.9946 2.1919 H 1 UNK 0.0307 17 H5 -3.9815 0.0530 2.5252 H 1 UNK 0.0320 18 H6 -4.9796 -0.2622 1.0750 H 1 UNK 0.0320 19 H7 -2.6061 -1.0983 1.0371 H 1 UNK 0.0814 20 H8 -3.2058 -0.1193 -0.3356 H 1 UNK 0.0814 21 H9 -4.6948 1.8259 -0.7391 H 1 UNK 0.0268 22 H10 -6.2158 1.5464 0.1089 H 1 UNK 0.0268 23 H11 -6.3054 3.8387 0.8019 H 1 UNK 0.0265 24 H12 -6.0946 3.7640 -0.9444 H 1 UNK 0.0265 25 H13 -4.6708 5.4751 0.1126 H 1 UNK 0.0265 26 H14 -3.7549 4.2263 -0.7260 H 1 UNK 0.0265 27 H15 -4.1926 4.4657 2.2247 H 1 UNK 0.0270 28 H16 -2.6751 4.6614 1.3191 H 1 UNK 0.0270 29 H17 -1.6436 0.7698 2.8840 H 1 UNK 0.0777 30 H18 -0.1589 1.1839 2.0610 H 1 UNK 0.0777 31 H19 -0.7099 -0.4741 2.0878 H 1 UNK 0.0777 @BOND 1 8 7 1 2 8 9 1 3 7 4 1 4 9 10 1 5 2 1 1 6 2 3 1 7 6 1 1 8 6 5 1 9 1 11 1 10 10 3 1 11 4 5 1 12 4 3 1 13 1 12 1 14 2 13 1 15 2 14 1 16 3 15 1 17 4 16 1 18 5 17 1 19 5 18 1 20 6 19 1 21 6 20 1 22 7 21 1 23 7 22 1 24 8 23 1 25 8 24 1 26 9 25 1 27 9 26 1 28 10 27 1 29 10 28 1 30 11 29 1 31 11 30 1 32 11 31 1 @MOLECULE FDBF00397 18 17 0 0 0 SMALL GASTEIGER @ATOM 1 O -2.6020 0.2990 -1.6350 O.2 1 UNK -0.2795 2 C -3.2150 -0.3160 -0.7650 C.2 1 UNK 0.2003 3 N -4.2450 -1.2150 -0.9800 N.am 1 UNK -0.3131 4 C1 -4.7410 -1.5490 -2.2960 C.3 1 UNK 0.0259 5 C2 -5.8770 -2.5700 -2.1650 C.3 1 UNK -0.0442 6 C3 -5.2620 -0.2770 -2.9730 C.3 1 UNK -0.0442 7 C4 -3.6030 -2.1510 -3.1280 C.3 1 UNK -0.0442 8 H -2.9365 -0.1467 0.2142 H 1 UNK 0.1251 9 H1 -4.6598 -1.6478 -0.1991 H 1 UNK 0.1489 10 H2 -6.2464 -2.8193 -3.1378 H 1 UNK 0.0250 11 H3 -6.6683 -2.1500 -1.5799 H 1 UNK 0.0250 12 H4 -5.5092 -3.4533 -1.6859 H 1 UNK 0.0250 13 H5 -5.6308 -0.5175 -3.9482 H 1 UNK 0.0250 14 H6 -4.4664 0.4334 -3.0578 H 1 UNK 0.0250 15 H7 -6.0526 0.1413 -2.3858 H 1 UNK 0.0250 16 H8 -3.9669 -2.3994 -4.1031 H 1 UNK 0.0250 17 H9 -3.2387 -3.0348 -2.6474 H 1 UNK 0.0250 18 H10 -2.8090 -1.4389 -3.2143 H 1 UNK 0.0250 @BOND 1 7 4 1 2 6 4 1 3 4 5 1 4 4 3 1 5 1 2 2 6 3 2 am 7 2 8 1 8 3 9 1 9 5 10 1 10 5 11 1 11 5 12 1 12 6 13 1 13 6 14 1 14 6 15 1 15 7 16 1 16 7 17 1 17 7 18 1 @MOLECULE FDBF00399 16 16 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.6370 -4.0850 0.2860 C.ar 1 UNK 0.0076 2 C1 0.9470 -4.3050 1.4780 C.ar 1 UNK -0.0483 3 C2 0.7370 -5.6080 1.9310 C.ar 1 UNK -0.0607 4 C3 1.2160 -6.6890 1.1920 C.ar 1 UNK -0.0617 5 C4 1.9060 -6.4690 0.0000 C.ar 1 UNK -0.0607 6 C5 2.1160 -5.1670 -0.4530 C.ar 1 UNK -0.0483 7 S 1.9070 -2.4150 -0.2950 S.3 1 UNK -0.1286 8 C6 1.0960 -1.4470 1.0180 C.3 1 UNK -0.0135 9 H 0.5921 -3.5048 2.0245 H 1 UNK 0.0629 10 H1 0.2271 -5.7716 2.8132 H 1 UNK 0.0618 11 H2 1.0599 -7.6525 1.5272 H 1 UNK 0.0618 12 H3 2.2609 -7.2693 -0.5464 H 1 UNK 0.0618 13 H4 2.6259 -5.0038 -1.3352 H 1 UNK 0.0629 14 H5 1.1817 -0.4037 0.7966 H 1 UNK 0.0344 15 H6 1.5681 -1.6525 1.9560 H 1 UNK 0.0344 16 H7 0.0619 -1.7163 1.0726 H 1 UNK 0.0344 @BOND 1 6 5 ar 2 6 1 ar 3 7 1 1 4 7 8 1 5 5 4 ar 6 1 2 ar 7 4 3 ar 8 2 3 ar 9 2 9 1 10 3 10 1 11 4 11 1 12 5 12 1 13 6 13 1 14 8 14 1 15 8 15 1 16 8 16 1 @MOLECULE FDBF00400 35 36 0 0 0 SMALL GASTEIGER @ATOM 1 N -1.7690 0.7780 0.8070 N.4 1 UNK 0.2420 2 C -2.1420 2.1920 0.6450 C.3 1 UNK -0.0283 3 C1 -3.2810 2.6510 1.5730 C.3 1 UNK 0.0023 4 C2 -4.5320 1.7710 1.3930 C.3 1 UNK -0.0278 5 C3 -4.1590 0.2810 1.4950 C.3 1 UNK 0.0023 6 C4 -2.9150 -0.1330 0.6940 C.3 1 UNK 0.0565 7 C5 -5.2990 2.0980 0.1010 C.3 1 UNK -0.0496 8 C6 -5.6380 3.5820 0.0060 C.3 1 UNK -0.0528 9 C7 -4.3850 4.4440 0.1110 C.3 1 UNK -0.0526 10 C8 -3.6080 4.1420 1.3890 C.3 1 UNK -0.0451 11 O -2.6020 0.2990 -1.6350 O.2 1 UNK -0.2698 12 C9 -3.2150 -0.3160 -0.7650 C.2 1 UNK 0.2588 13 N1 -4.2450 -1.2150 -0.9800 N.am 1 UNK -0.3247 14 C10 -1.0200 0.5490 2.0430 C.3 1 UNK -0.0423 15 H -1.1495 0.5595 0.0267 H 1 UNK 0.2039 16 H1 -2.4517 2.3441 -0.3679 H 1 UNK 0.0817 17 H2 -1.2801 2.7705 0.9045 H 1 UNK 0.0817 18 H3 -2.9392 2.5309 2.5798 H 1 UNK 0.0355 19 H4 -5.2078 1.9946 2.1919 H 1 UNK 0.0307 20 H5 -3.9815 0.0530 2.5252 H 1 UNK 0.0328 21 H6 -4.9796 -0.2622 1.0750 H 1 UNK 0.0328 22 H7 -2.6378 -1.0622 1.1464 H 1 UNK 0.0950 23 H8 -4.6948 1.8259 -0.7391 H 1 UNK 0.0268 24 H9 -6.2158 1.5464 0.1089 H 1 UNK 0.0268 25 H10 -6.3054 3.8387 0.8019 H 1 UNK 0.0265 26 H11 -6.0946 3.7640 -0.9444 H 1 UNK 0.0265 27 H12 -4.6708 5.4751 0.1126 H 1 UNK 0.0265 28 H13 -3.7549 4.2263 -0.7260 H 1 UNK 0.0265 29 H14 -4.1926 4.4657 2.2247 H 1 UNK 0.0270 30 H15 -2.6751 4.6614 1.3191 H 1 UNK 0.0270 31 H16 -4.5356 -1.4203 -1.8980 H 1 UNK 0.1451 32 H17 -4.6871 -1.6493 -0.2150 H 1 UNK 0.1451 33 H18 -1.6436 0.7698 2.8840 H 1 UNK 0.0778 34 H19 -0.1589 1.1839 2.0610 H 1 UNK 0.0778 35 H20 -0.7099 -0.4741 2.0878 H 1 UNK 0.0778 @BOND 1 11 12 2 2 13 12 am 3 12 6 1 4 8 7 1 5 8 9 1 6 7 4 1 7 9 10 1 8 2 1 1 9 2 3 1 10 6 1 1 11 6 5 1 12 1 14 1 13 10 3 1 14 4 5 1 15 4 3 1 16 1 15 1 17 2 16 1 18 2 17 1 19 3 18 1 20 4 19 1 21 5 20 1 22 5 21 1 23 6 22 1 24 7 23 1 25 7 24 1 26 8 25 1 27 8 26 1 28 9 27 1 29 9 28 1 30 10 29 1 31 10 30 1 32 13 31 1 33 13 32 1 34 14 33 1 35 14 34 1 36 14 35 1 @MOLECULE FDBF00401 35 36 0 0 0 SMALL GASTEIGER @ATOM 1 N -1.7690 0.7780 0.8070 N.4 1 UNK 0.2371 2 C -2.1420 2.1920 0.6450 C.3 1 UNK -0.0287 3 C1 -3.2810 2.6510 1.5730 C.3 1 UNK 0.0022 4 C2 -4.5320 1.7710 1.3930 C.3 1 UNK -0.0286 5 C3 -4.1590 0.2810 1.4950 C.3 1 UNK -0.0092 6 C4 -2.9150 -0.1330 0.6940 C.3 1 UNK -0.0315 7 C5 -5.2990 2.0980 0.1010 C.3 1 UNK -0.0496 8 C6 -5.6380 3.5820 0.0060 C.3 1 UNK -0.0528 9 C7 -4.3850 4.4440 0.1110 C.3 1 UNK -0.0526 10 C8 -3.6080 4.1420 1.3890 C.3 1 UNK -0.0451 11 C9 -1.0200 0.5490 2.0430 C.3 1 UNK -0.0082 12 C10 0.4750 0.8600 1.8820 C.3 1 UNK 0.0841 13 O 1.1300 0.5920 3.1230 O.3 1 UNK -0.3898 14 H -1.1495 0.5595 0.0267 H 1 UNK 0.2034 15 H1 -2.4517 2.3441 -0.3679 H 1 UNK 0.0817 16 H2 -1.2801 2.7705 0.9045 H 1 UNK 0.0817 17 H3 -2.9392 2.5309 2.5798 H 1 UNK 0.0355 18 H4 -5.2078 1.9946 2.1919 H 1 UNK 0.0307 19 H5 -3.9815 0.0530 2.5252 H 1 UNK 0.0320 20 H6 -4.9796 -0.2622 1.0750 H 1 UNK 0.0320 21 H7 -2.6061 -1.0983 1.0371 H 1 UNK 0.0814 22 H8 -3.2058 -0.1193 -0.3356 H 1 UNK 0.0814 23 H9 -4.6948 1.8259 -0.7391 H 1 UNK 0.0268 24 H10 -6.2158 1.5464 0.1089 H 1 UNK 0.0268 25 H11 -6.3054 3.8387 0.8019 H 1 UNK 0.0265 26 H12 -6.0946 3.7640 -0.9444 H 1 UNK 0.0265 27 H13 -4.6708 5.4751 0.1126 H 1 UNK 0.0265 28 H14 -3.7549 4.2263 -0.7260 H 1 UNK 0.0265 29 H15 -4.1926 4.4657 2.2247 H 1 UNK 0.0270 30 H16 -2.6751 4.6614 1.3191 H 1 UNK 0.0270 31 H17 -1.1298 -0.4767 2.3273 H 1 UNK 0.0837 32 H18 -1.4130 1.2051 2.7913 H 1 UNK 0.0837 33 H19 0.6034 1.8897 1.6211 H 1 UNK 0.0610 34 H20 0.8945 0.2526 1.1074 H 1 UNK 0.0610 35 H21 0.7437 1.1465 3.8188 H 1 UNK 0.2096 @BOND 1 8 7 1 2 8 9 1 3 7 4 1 4 9 10 1 5 2 1 1 6 2 3 1 7 6 1 1 8 6 5 1 9 1 11 1 10 10 3 1 11 4 5 1 12 4 3 1 13 12 11 1 14 12 13 1 15 1 14 1 16 2 15 1 17 2 16 1 18 3 17 1 19 4 18 1 20 5 19 1 21 5 20 1 22 6 21 1 23 6 22 1 24 7 23 1 25 7 24 1 26 8 25 1 27 8 26 1 28 9 27 1 29 9 28 1 30 10 29 1 31 10 30 1 32 11 31 1 33 11 32 1 34 12 33 1 35 12 34 1 36 13 35 1 @MOLECULE FDBF00402 44 45 0 0 0 SMALL GASTEIGER @ATOM 1 N -1.7690 0.7780 0.8070 N.4 1 UNK 0.2359 2 C -2.1420 2.1920 0.6450 C.3 1 UNK -0.0298 3 C1 -3.2810 2.6510 1.5730 C.3 1 UNK 0.0022 4 C2 -4.5320 1.7710 1.3930 C.3 1 UNK -0.0278 5 C3 -4.1590 0.2810 1.4950 C.3 1 UNK 0.0022 6 C4 -2.9150 -0.1330 0.6940 C.3 1 UNK 0.0552 7 C5 -5.2990 2.0980 0.1010 C.3 1 UNK -0.0496 8 C6 -5.6380 3.5820 0.0060 C.3 1 UNK -0.0528 9 C7 -4.3850 4.4440 0.1110 C.3 1 UNK -0.0526 10 C8 -3.6080 4.1420 1.3890 C.3 1 UNK -0.0451 11 O -2.6020 0.2990 -1.6350 O.2 1 UNK -0.2696 12 C9 -3.2150 -0.3160 -0.7650 C.2 1 UNK 0.2616 13 N1 -4.2450 -1.2150 -0.9800 N.am 1 UNK -0.3059 14 C10 -4.7410 -1.5490 -2.2960 C.3 1 UNK 0.0264 15 C11 -5.8770 -2.5700 -2.1650 C.3 1 UNK -0.0442 16 C12 -5.2620 -0.2770 -2.9730 C.3 1 UNK -0.0442 17 C13 -3.6030 -2.1510 -3.1280 C.3 1 UNK -0.0442 18 H -1.3464 0.6565 1.7274 H 1 UNK 0.2021 19 H1 -1.1187 0.5456 0.0564 H 1 UNK 0.2021 20 H2 -2.4517 2.3441 -0.3679 H 1 UNK 0.0817 21 H3 -1.2801 2.7705 0.9045 H 1 UNK 0.0817 22 H4 -2.9392 2.5309 2.5798 H 1 UNK 0.0355 23 H5 -5.2078 1.9946 2.1919 H 1 UNK 0.0307 24 H6 -3.9815 0.0530 2.5252 H 1 UNK 0.0328 25 H7 -4.9796 -0.2622 1.0750 H 1 UNK 0.0328 26 H8 -2.6378 -1.0622 1.1464 H 1 UNK 0.0949 27 H9 -4.6948 1.8259 -0.7391 H 1 UNK 0.0268 28 H10 -6.2158 1.5464 0.1089 H 1 UNK 0.0268 29 H11 -6.3054 3.8387 0.8019 H 1 UNK 0.0265 30 H12 -6.0946 3.7640 -0.9444 H 1 UNK 0.0265 31 H13 -4.6708 5.4751 0.1126 H 1 UNK 0.0265 32 H14 -3.7549 4.2263 -0.7260 H 1 UNK 0.0265 33 H15 -4.1926 4.4657 2.2247 H 1 UNK 0.0270 34 H16 -2.6751 4.6614 1.3191 H 1 UNK 0.0270 35 H17 -4.6598 -1.6478 -0.1991 H 1 UNK 0.1494 36 H18 -6.2464 -2.8193 -3.1378 H 1 UNK 0.0250 37 H19 -6.6683 -2.1500 -1.5799 H 1 UNK 0.0250 38 H20 -5.5092 -3.4533 -1.6859 H 1 UNK 0.0250 39 H21 -5.6308 -0.5175 -3.9482 H 1 UNK 0.0250 40 H22 -4.4664 0.4334 -3.0578 H 1 UNK 0.0250 41 H23 -6.0526 0.1413 -2.3858 H 1 UNK 0.0250 42 H24 -3.9669 -2.3994 -4.1031 H 1 UNK 0.0250 43 H25 -3.2387 -3.0348 -2.6474 H 1 UNK 0.0250 44 H26 -2.8090 -1.4389 -3.2143 H 1 UNK 0.0250 @BOND 1 17 14 1 2 16 14 1 3 14 15 1 4 14 13 1 5 11 12 2 6 13 12 am 7 12 6 1 8 8 7 1 9 8 9 1 10 7 4 1 11 9 10 1 12 2 1 1 13 2 3 1 14 6 1 1 15 6 5 1 16 10 3 1 17 4 5 1 18 4 3 1 19 1 18 1 20 1 19 1 21 2 20 1 22 2 21 1 23 3 22 1 24 4 23 1 25 5 24 1 26 5 25 1 27 6 26 1 28 7 27 1 29 7 28 1 30 8 29 1 31 8 30 1 32 9 31 1 33 9 32 1 34 10 33 1 35 10 34 1 36 13 35 1 37 15 36 1 38 15 37 1 39 15 38 1 40 16 39 1 41 16 40 1 42 16 41 1 43 17 42 1 44 17 43 1 45 17 44 1 @MOLECULE FDBF00403 23 23 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.1810 2.2130 -0.8630 O.2 1 UNK -0.2702 2 C 2.9470 1.5330 -0.1850 C.2 1 UNK 0.2442 3 N 2.5650 0.4790 0.6270 N.am 1 UNK -0.3144 4 C1 4.4050 1.8150 -0.2340 C.ar 1 UNK 0.0430 5 C2 5.1140 1.7510 -1.4330 C.ar 1 UNK 0.0030 6 C3 6.4830 2.0210 -1.4490 C.ar 1 UNK 0.1205 7 C4 7.1410 2.3550 -0.2650 C.ar 1 UNK -0.0199 8 C5 6.4320 2.4180 0.9340 C.ar 1 UNK -0.0576 9 C6 5.0640 2.1480 0.9500 C.ar 1 UNK -0.0492 10 O1 7.1930 1.9640 -2.6100 O.3 1 UNK -0.5065 11 C7 4.4160 1.3940 -2.7070 C.3 1 UNK -0.0355 12 C8 1.1840 0.0660 0.7600 C.3 1 UNK 0.0004 13 H 3.2568 -0.0067 1.1317 H 1 UNK 0.1487 14 H1 8.1533 2.5556 -0.2766 H 1 UNK 0.0654 15 H2 6.9196 2.6644 1.8095 H 1 UNK 0.0619 16 H3 4.5391 2.1945 1.8373 H 1 UNK 0.0625 17 H4 6.7627 1.7409 -3.4119 H 1 UNK 0.2921 18 H5 5.1204 1.3964 -3.5124 H 1 UNK 0.0279 19 H6 3.6459 2.1101 -2.9045 H 1 UNK 0.0279 20 H7 3.9824 0.4201 -2.6153 H 1 UNK 0.0279 21 H8 0.5646 0.6910 0.1513 H 1 UNK 0.0426 22 H9 0.8826 0.1531 1.7830 H 1 UNK 0.0426 23 H10 1.0840 -0.9514 0.4441 H 1 UNK 0.0426 @BOND 1 11 5 1 2 10 6 1 3 6 5 ar 4 6 7 ar 5 5 4 ar 6 1 2 2 7 7 8 ar 8 4 2 1 9 4 9 ar 10 2 3 am 11 3 12 1 12 8 9 ar 13 3 13 1 14 7 14 1 15 8 15 1 16 9 16 1 17 10 17 1 18 11 18 1 19 11 19 1 20 11 20 1 21 12 21 1 22 12 22 1 23 12 23 1 @MOLECULE FDBF00404 16 15 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.1810 2.2130 -0.8630 O.2 1 UNK -0.2795 2 C 2.9470 1.5330 -0.1850 C.2 1 UNK 0.2000 3 N 2.5650 0.4790 0.6270 N.am 1 UNK -0.3154 4 C1 1.1840 0.0660 0.7600 C.3 1 UNK 0.0371 5 C2 -1.0200 0.5490 2.0430 C.3 1 UNK -0.0375 6 C3 0.4750 0.8600 1.8820 C.3 1 UNK 0.0679 7 O1 1.1300 0.5920 3.1230 O.3 1 UNK -0.3905 8 H 3.9518 1.7651 -0.2237 H 1 UNK 0.1251 9 H1 3.2568 -0.0067 1.1317 H 1 UNK 0.1485 10 H2 1.1517 -0.9773 0.9952 H 1 UNK 0.0487 11 H3 0.6800 0.2570 -0.1643 H 1 UNK 0.0487 12 H4 -1.5263 0.7447 1.1209 H 1 UNK 0.0255 13 H5 -1.4317 1.1663 2.8140 H 1 UNK 0.0255 14 H6 -1.1438 -0.4807 2.3063 H 1 UNK 0.0255 15 H7 0.5397 1.8899 1.5992 H 1 UNK 0.0606 16 H8 1.0449 -0.3503 3.3366 H 1 UNK 0.2098 @BOND 1 1 2 2 2 2 3 am 3 3 4 1 4 4 6 1 5 6 5 1 6 6 7 1 7 2 8 1 8 3 9 1 9 4 10 1 10 4 11 1 11 5 12 1 12 5 13 1 13 5 14 1 14 6 15 1 15 7 16 1 @MOLECULE FDBF00405 26 26 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.1810 2.2130 -0.8630 O.2 1 UNK -0.2702 2 C 2.9470 1.5330 -0.1850 C.2 1 UNK 0.2444 3 N 2.5650 0.4790 0.6270 N.am 1 UNK -0.3116 4 C1 1.0960 -1.4470 1.0180 C.3 1 UNK -0.0495 5 C2 4.4050 1.8150 -0.2340 C.ar 1 UNK 0.0430 6 C3 5.1140 1.7510 -1.4330 C.ar 1 UNK 0.0030 7 C4 6.4830 2.0210 -1.4490 C.ar 1 UNK 0.1205 8 C5 7.1410 2.3550 -0.2650 C.ar 1 UNK -0.0199 9 C6 6.4320 2.4180 0.9340 C.ar 1 UNK -0.0576 10 C7 5.0640 2.1480 0.9500 C.ar 1 UNK -0.0492 11 O1 7.1930 1.9640 -2.6100 O.3 1 UNK -0.5065 12 C8 4.4160 1.3940 -2.7070 C.3 1 UNK -0.0355 13 C9 1.1840 0.0660 0.7600 C.3 1 UNK 0.0091 14 H 3.2568 -0.0067 1.1317 H 1 UNK 0.1490 15 H1 0.0695 -1.7334 1.1134 H 1 UNK 0.0245 16 H2 1.6183 -1.6858 1.9208 H 1 UNK 0.0245 17 H3 1.5389 -1.9748 0.1994 H 1 UNK 0.0245 18 H4 8.1533 2.5556 -0.2766 H 1 UNK 0.0654 19 H5 6.9196 2.6644 1.8095 H 1 UNK 0.0619 20 H6 4.5391 2.1945 1.8373 H 1 UNK 0.0625 21 H7 6.7627 1.7409 -3.4119 H 1 UNK 0.2921 22 H8 5.1204 1.3964 -3.5124 H 1 UNK 0.0279 23 H9 3.6459 2.1101 -2.9045 H 1 UNK 0.0279 24 H10 3.9824 0.4201 -2.6153 H 1 UNK 0.0279 25 H11 0.6581 0.3004 -0.1419 H 1 UNK 0.0459 26 H12 0.7465 0.5839 1.5878 H 1 UNK 0.0459 @BOND 1 12 6 1 2 11 7 1 3 7 6 ar 4 7 8 ar 5 6 5 ar 6 1 2 2 7 8 9 ar 8 5 2 1 9 5 10 ar 10 2 3 am 11 3 13 1 12 13 4 1 13 9 10 ar 14 3 14 1 15 4 15 1 16 4 16 1 17 4 17 1 18 8 18 1 19 9 19 1 20 10 20 1 21 11 21 1 22 12 22 1 23 12 23 1 24 12 24 1 25 13 25 1 26 13 26 1 @MOLECULE FDBF00406 15 14 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.0960 -1.4470 1.0180 C.3 1 UNK -0.0629 2 C1 1.1840 0.0660 0.7600 C.3 1 UNK -0.0300 3 C2 -1.0200 0.5490 2.0430 C.3 1 UNK -0.0390 4 C3 0.4750 0.8600 1.8820 C.3 1 UNK 0.0522 5 O 1.1300 0.5920 3.1230 O.3 1 UNK -0.3921 6 H 1.5928 -1.9728 0.2295 H 1 UNK 0.0231 7 H1 0.0686 -1.7438 1.0525 H 1 UNK 0.0231 8 H2 1.5654 -1.6775 1.9515 H 1 UNK 0.0231 9 H3 0.7166 0.2894 -0.1762 H 1 UNK 0.0287 10 H4 2.2155 0.3497 0.7402 H 1 UNK 0.0287 11 H5 -1.5263 0.7447 1.1209 H 1 UNK 0.0254 12 H6 -1.4317 1.1663 2.8140 H 1 UNK 0.0254 13 H7 -1.1438 -0.4807 2.3063 H 1 UNK 0.0254 14 H8 0.5397 1.8899 1.5992 H 1 UNK 0.0590 15 H9 1.0449 -0.3503 3.3366 H 1 UNK 0.2098 @BOND 1 2 1 1 2 2 4 1 3 4 3 1 4 4 5 1 5 1 6 1 6 1 7 1 7 1 8 1 8 2 9 1 9 2 10 1 10 3 11 1 11 3 12 1 12 3 13 1 13 4 14 1 14 5 15 1 @MOLECULE FDBF00407 13 12 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.0960 -1.4470 1.0180 C.3 1 UNK -0.0072 2 C1 1.1840 0.0660 0.7600 C.3 1 UNK -0.0209 3 S 1.9070 -2.4150 -0.2950 S.3 1 UNK -0.1782 4 C2 0.4750 0.8600 1.8820 C.3 1 UNK 0.0449 5 O 1.1300 0.5920 3.1230 O.3 1 UNK -0.3950 6 H 1.5711 -1.6659 1.9514 H 1 UNK 0.0375 7 H1 0.0611 -1.7184 1.0357 H 1 UNK 0.0375 8 H2 0.7166 0.2894 -0.1762 H 1 UNK 0.0295 9 H3 2.2155 0.3497 0.7402 H 1 UNK 0.0295 10 H4 3.2276 -2.0937 -0.3452 H 1 UNK 0.1016 11 H5 -0.5495 0.5575 1.9439 H 1 UNK 0.0557 12 H6 0.5182 1.9075 1.6679 H 1 UNK 0.0557 13 H7 1.0880 -0.3585 3.3121 H 1 UNK 0.2094 @BOND 1 3 1 1 2 2 1 1 3 2 4 1 4 4 5 1 5 1 6 1 6 1 7 1 7 2 8 1 8 2 9 1 9 3 10 1 10 4 11 1 11 4 12 1 12 5 13 1 @MOLECULE FDBF00408 47 48 0 0 0 SMALL GASTEIGER @ATOM 1 N -1.7690 0.7780 0.8070 N.4 1 UNK 0.2420 2 C -2.1420 2.1920 0.6450 C.3 1 UNK -0.0283 3 C1 -3.2810 2.6510 1.5730 C.3 1 UNK 0.0023 4 C2 -4.5320 1.7710 1.3930 C.3 1 UNK -0.0278 5 C3 -4.1590 0.2810 1.4950 C.3 1 UNK 0.0023 6 C4 -2.9150 -0.1330 0.6940 C.3 1 UNK 0.0567 7 C5 -5.2990 2.0980 0.1010 C.3 1 UNK -0.0496 8 C6 -5.6380 3.5820 0.0060 C.3 1 UNK -0.0528 9 C7 -4.3850 4.4440 0.1110 C.3 1 UNK -0.0526 10 C8 -3.6080 4.1420 1.3890 C.3 1 UNK -0.0451 11 O -2.6020 0.2990 -1.6350 O.2 1 UNK -0.2696 12 C9 -3.2150 -0.3160 -0.7650 C.2 1 UNK 0.2617 13 N1 -4.2450 -1.2150 -0.9800 N.am 1 UNK -0.3059 14 C10 -4.7410 -1.5490 -2.2960 C.3 1 UNK 0.0264 15 C11 -5.8770 -2.5700 -2.1650 C.3 1 UNK -0.0442 16 C12 -5.2620 -0.2770 -2.9730 C.3 1 UNK -0.0442 17 C13 -3.6030 -2.1510 -3.1280 C.3 1 UNK -0.0442 18 C14 -1.0200 0.5490 2.0430 C.3 1 UNK -0.0423 19 H -1.1495 0.5595 0.0267 H 1 UNK 0.2039 20 H1 -2.4517 2.3441 -0.3679 H 1 UNK 0.0817 21 H2 -1.2801 2.7705 0.9045 H 1 UNK 0.0817 22 H3 -2.9392 2.5309 2.5798 H 1 UNK 0.0355 23 H4 -5.2078 1.9946 2.1919 H 1 UNK 0.0307 24 H5 -3.9815 0.0530 2.5252 H 1 UNK 0.0328 25 H6 -4.9796 -0.2622 1.0750 H 1 UNK 0.0328 26 H7 -2.6378 -1.0622 1.1464 H 1 UNK 0.0950 27 H8 -4.6948 1.8259 -0.7391 H 1 UNK 0.0268 28 H9 -6.2158 1.5464 0.1089 H 1 UNK 0.0268 29 H10 -6.3054 3.8387 0.8019 H 1 UNK 0.0265 30 H11 -6.0946 3.7640 -0.9444 H 1 UNK 0.0265 31 H12 -4.6708 5.4751 0.1126 H 1 UNK 0.0265 32 H13 -3.7549 4.2263 -0.7260 H 1 UNK 0.0265 33 H14 -4.1926 4.4657 2.2247 H 1 UNK 0.0270 34 H15 -2.6751 4.6614 1.3191 H 1 UNK 0.0270 35 H16 -4.6598 -1.6478 -0.1991 H 1 UNK 0.1494 36 H17 -6.2464 -2.8193 -3.1378 H 1 UNK 0.0250 37 H18 -6.6683 -2.1500 -1.5799 H 1 UNK 0.0250 38 H19 -5.5092 -3.4533 -1.6859 H 1 UNK 0.0250 39 H20 -5.6308 -0.5175 -3.9482 H 1 UNK 0.0250 40 H21 -4.4664 0.4334 -3.0578 H 1 UNK 0.0250 41 H22 -6.0526 0.1413 -2.3858 H 1 UNK 0.0250 42 H23 -3.9669 -2.3994 -4.1031 H 1 UNK 0.0250 43 H24 -3.2387 -3.0348 -2.6474 H 1 UNK 0.0250 44 H25 -2.8090 -1.4389 -3.2143 H 1 UNK 0.0250 45 H26 -1.6436 0.7698 2.8840 H 1 UNK 0.0778 46 H27 -0.1589 1.1839 2.0610 H 1 UNK 0.0778 47 H28 -0.7099 -0.4741 2.0878 H 1 UNK 0.0778 @BOND 1 17 14 1 2 16 14 1 3 14 15 1 4 14 13 1 5 11 12 2 6 13 12 am 7 12 6 1 8 8 7 1 9 8 9 1 10 7 4 1 11 9 10 1 12 2 1 1 13 2 3 1 14 6 1 1 15 6 5 1 16 1 18 1 17 10 3 1 18 4 5 1 19 4 3 1 20 1 19 1 21 2 20 1 22 2 21 1 23 3 22 1 24 4 23 1 25 5 24 1 26 5 25 1 27 6 26 1 28 7 27 1 29 7 28 1 30 8 29 1 31 8 30 1 32 9 31 1 33 9 32 1 34 10 33 1 35 10 34 1 36 13 35 1 37 15 36 1 38 15 37 1 39 15 38 1 40 16 39 1 41 16 40 1 42 16 41 1 43 17 42 1 44 17 43 1 45 17 44 1 46 18 45 1 47 18 46 1 48 18 47 1 @MOLECULE FDBF00409 19 19 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.6370 -4.0850 0.2860 C.ar 1 UNK 0.0079 2 C1 0.9470 -4.3050 1.4780 C.ar 1 UNK -0.0483 3 C2 0.7370 -5.6080 1.9310 C.ar 1 UNK -0.0607 4 C3 1.2160 -6.6890 1.1920 C.ar 1 UNK -0.0617 5 C4 1.9060 -6.4690 0.0000 C.ar 1 UNK -0.0607 6 C5 2.1160 -5.1670 -0.4530 C.ar 1 UNK -0.0483 7 C6 1.0960 -1.4470 1.0180 C.3 1 UNK -0.0045 8 C7 1.1840 0.0660 0.7600 C.3 1 UNK -0.0559 9 S 1.9070 -2.4150 -0.2950 S.3 1 UNK -0.1255 10 H 0.5921 -3.5048 2.0245 H 1 UNK 0.0629 11 H1 0.2271 -5.7716 2.8132 H 1 UNK 0.0618 12 H2 1.0599 -7.6525 1.5272 H 1 UNK 0.0618 13 H3 2.2609 -7.2693 -0.5464 H 1 UNK 0.0618 14 H4 2.6259 -5.0038 -1.3352 H 1 UNK 0.0629 15 H5 1.5711 -1.6659 1.9514 H 1 UNK 0.0377 16 H6 0.0611 -1.7184 1.0357 H 1 UNK 0.0377 17 H7 2.2112 0.3648 0.7373 H 1 UNK 0.0238 18 H8 0.6769 0.5913 1.5422 H 1 UNK 0.0238 19 H9 0.7251 0.2950 -0.1791 H 1 UNK 0.0238 @BOND 1 6 5 ar 2 6 1 ar 3 9 1 1 4 9 7 1 5 5 4 ar 6 1 2 ar 7 8 7 1 8 4 3 ar 9 2 3 ar 10 2 10 1 11 3 11 1 12 4 12 1 13 5 13 1 14 6 14 1 15 7 15 1 16 7 16 1 17 8 17 1 18 8 18 1 19 8 19 1 @MOLECULE FDBF00410 38 39 0 0 0 SMALL GASTEIGER @ATOM 1 N -1.7690 0.7780 0.8070 N.4 1 UNK 0.2373 2 C -2.1420 2.1920 0.6450 C.3 1 UNK -0.0287 3 C1 -3.2810 2.6510 1.5730 C.3 1 UNK 0.0022 4 C2 -4.5320 1.7710 1.3930 C.3 1 UNK -0.0286 5 C3 -4.1590 0.2810 1.4950 C.3 1 UNK -0.0092 6 C4 -2.9150 -0.1330 0.6940 C.3 1 UNK -0.0315 7 C5 -5.2990 2.0980 0.1010 C.3 1 UNK -0.0496 8 C6 -5.6380 3.5820 0.0060 C.3 1 UNK -0.0528 9 C7 -4.3850 4.4440 0.1110 C.3 1 UNK -0.0526 10 C8 -3.6080 4.1420 1.3890 C.3 1 UNK -0.0451 11 C9 1.1840 0.0660 0.7600 C.3 1 UNK -0.0339 12 C10 -1.0200 0.5490 2.0430 C.3 1 UNK -0.0055 13 C11 0.4750 0.8600 1.8820 C.3 1 UNK 0.0921 14 O 1.1300 0.5920 3.1230 O.3 1 UNK -0.3868 15 H -1.1495 0.5595 0.0267 H 1 UNK 0.2034 16 H1 -2.4517 2.3441 -0.3679 H 1 UNK 0.0817 17 H2 -1.2801 2.7705 0.9045 H 1 UNK 0.0817 18 H3 -2.9392 2.5309 2.5798 H 1 UNK 0.0355 19 H4 -5.2078 1.9946 2.1919 H 1 UNK 0.0307 20 H5 -3.9815 0.0530 2.5252 H 1 UNK 0.0320 21 H6 -4.9796 -0.2622 1.0750 H 1 UNK 0.0320 22 H7 -2.6061 -1.0983 1.0371 H 1 UNK 0.0814 23 H8 -3.2058 -0.1193 -0.3356 H 1 UNK 0.0814 24 H9 -4.6948 1.8259 -0.7391 H 1 UNK 0.0268 25 H10 -6.2158 1.5464 0.1089 H 1 UNK 0.0268 26 H11 -6.3054 3.8387 0.8019 H 1 UNK 0.0265 27 H12 -6.0946 3.7640 -0.9444 H 1 UNK 0.0265 28 H13 -4.6708 5.4751 0.1126 H 1 UNK 0.0265 29 H14 -3.7549 4.2263 -0.7260 H 1 UNK 0.0265 30 H15 -4.1926 4.4657 2.2247 H 1 UNK 0.0270 31 H16 -2.6751 4.6614 1.3191 H 1 UNK 0.0270 32 H17 0.7004 0.2601 -0.1746 H 1 UNK 0.0256 33 H18 1.1336 -0.9805 0.9771 H 1 UNK 0.0256 34 H19 2.2085 0.3691 0.7012 H 1 UNK 0.0256 35 H20 -1.1298 -0.4767 2.3273 H 1 UNK 0.0840 36 H21 -1.4130 1.2051 2.7913 H 1 UNK 0.0840 37 H22 0.5397 1.8899 1.5992 H 1 UNK 0.0644 38 H23 1.0449 -0.3503 3.3366 H 1 UNK 0.2100 @BOND 1 8 7 1 2 8 9 1 3 7 4 1 4 9 10 1 5 2 1 1 6 2 3 1 7 6 1 1 8 6 5 1 9 11 13 1 10 1 12 1 11 10 3 1 12 4 5 1 13 4 3 1 14 13 12 1 15 13 14 1 16 1 15 1 17 2 16 1 18 2 17 1 19 3 18 1 20 4 19 1 21 5 20 1 22 5 21 1 23 6 22 1 24 6 23 1 25 7 24 1 26 7 25 1 27 8 26 1 28 8 27 1 29 9 28 1 30 9 29 1 31 10 30 1 32 10 31 1 33 11 32 1 34 11 33 1 35 11 34 1 36 12 35 1 37 12 36 1 38 13 37 1 39 14 38 1 @MOLECULE FDBF00411 41 42 0 0 0 SMALL GASTEIGER @ATOM 1 N -1.7690 0.7780 0.8070 N.4 1 UNK 0.2373 2 C -2.1420 2.1920 0.6450 C.3 1 UNK -0.0287 3 C1 -3.2810 2.6510 1.5730 C.3 1 UNK 0.0022 4 C2 -4.5320 1.7710 1.3930 C.3 1 UNK -0.0286 5 C3 -4.1590 0.2810 1.4950 C.3 1 UNK -0.0092 6 C4 -2.9150 -0.1330 0.6940 C.3 1 UNK -0.0315 7 C5 -5.2990 2.0980 0.1010 C.3 1 UNK -0.0496 8 C6 -5.6380 3.5820 0.0060 C.3 1 UNK -0.0528 9 C7 -4.3850 4.4440 0.1110 C.3 1 UNK -0.0526 10 C8 -3.6080 4.1420 1.3890 C.3 1 UNK -0.0451 11 C9 1.1840 0.0660 0.7600 C.3 1 UNK -0.0247 12 C10 -1.0200 0.5490 2.0430 C.3 1 UNK -0.0053 13 C11 0.4750 0.8600 1.8820 C.3 1 UNK 0.0946 14 O 1.1300 0.5920 3.1230 O.3 1 UNK -0.3865 15 C12 1.0960 -1.4470 1.0180 C.3 1 UNK -0.0627 16 H -1.1495 0.5595 0.0267 H 1 UNK 0.2034 17 H1 -2.4517 2.3441 -0.3679 H 1 UNK 0.0817 18 H2 -1.2801 2.7705 0.9045 H 1 UNK 0.0817 19 H3 -2.9392 2.5309 2.5798 H 1 UNK 0.0355 20 H4 -5.2078 1.9946 2.1919 H 1 UNK 0.0307 21 H5 -3.9815 0.0530 2.5252 H 1 UNK 0.0320 22 H6 -4.9796 -0.2622 1.0750 H 1 UNK 0.0320 23 H7 -2.6061 -1.0983 1.0371 H 1 UNK 0.0814 24 H8 -3.2058 -0.1193 -0.3356 H 1 UNK 0.0814 25 H9 -4.6948 1.8259 -0.7391 H 1 UNK 0.0268 26 H10 -6.2158 1.5464 0.1089 H 1 UNK 0.0268 27 H11 -6.3054 3.8387 0.8019 H 1 UNK 0.0265 28 H12 -6.0946 3.7640 -0.9444 H 1 UNK 0.0265 29 H13 -4.6708 5.4751 0.1126 H 1 UNK 0.0265 30 H14 -3.7549 4.2263 -0.7260 H 1 UNK 0.0265 31 H15 -4.1926 4.4657 2.2247 H 1 UNK 0.0270 32 H16 -2.6751 4.6614 1.3191 H 1 UNK 0.0270 33 H17 0.7166 0.2894 -0.1762 H 1 UNK 0.0289 34 H18 2.2155 0.3497 0.7402 H 1 UNK 0.0289 35 H19 -1.1298 -0.4767 2.3273 H 1 UNK 0.0840 36 H20 -1.4130 1.2051 2.7913 H 1 UNK 0.0840 37 H21 0.5397 1.8899 1.5992 H 1 UNK 0.0647 38 H22 1.0449 -0.3503 3.3366 H 1 UNK 0.2100 39 H23 0.0688 -1.7458 1.0406 H 1 UNK 0.0231 40 H24 1.5548 -1.6759 1.9572 H 1 UNK 0.0231 41 H25 1.6032 -1.9723 0.2359 H 1 UNK 0.0231 @BOND 1 8 7 1 2 8 9 1 3 7 4 1 4 9 10 1 5 2 1 1 6 2 3 1 7 6 1 1 8 6 5 1 9 11 15 1 10 11 13 1 11 1 12 1 12 10 3 1 13 4 5 1 14 4 3 1 15 13 12 1 16 13 14 1 17 1 16 1 18 2 17 1 19 2 18 1 20 3 19 1 21 4 20 1 22 5 21 1 23 5 22 1 24 6 23 1 25 6 24 1 26 7 25 1 27 7 26 1 28 8 27 1 29 8 28 1 30 9 29 1 31 9 30 1 32 10 31 1 33 10 32 1 34 11 33 1 35 11 34 1 36 12 35 1 37 12 36 1 38 13 37 1 39 14 38 1 40 15 39 1 41 15 40 1 42 15 41 1 @MOLECULE FDBF00412 19 18 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.1810 2.2130 -0.8630 O.2 1 UNK -0.2795 2 C 2.9470 1.5330 -0.1850 C.2 1 UNK 0.2002 3 N 2.5650 0.4790 0.6270 N.am 1 UNK -0.3128 4 C1 1.1840 0.0660 0.7600 C.3 1 UNK 0.0457 5 C2 -1.0200 0.5490 2.0430 C.3 1 UNK -0.0372 6 C3 0.4750 0.8600 1.8820 C.3 1 UNK 0.0705 7 O1 1.1300 0.5920 3.1230 O.3 1 UNK -0.3902 8 C4 1.0960 -1.4470 1.0180 C.3 1 UNK -0.0442 9 H 3.9518 1.7651 -0.2237 H 1 UNK 0.1251 10 H1 3.2568 -0.0067 1.1317 H 1 UNK 0.1488 11 H2 0.6808 0.2789 -0.1600 H 1 UNK 0.0521 12 H3 -1.5263 0.7447 1.1209 H 1 UNK 0.0255 13 H4 -1.4317 1.1663 2.8140 H 1 UNK 0.0255 14 H5 -1.1438 -0.4807 2.3063 H 1 UNK 0.0255 15 H6 0.5397 1.8899 1.5992 H 1 UNK 0.0609 16 H7 1.0449 -0.3503 3.3366 H 1 UNK 0.2098 17 H8 1.5942 -1.6820 1.9353 H 1 UNK 0.0248 18 H9 1.5640 -1.9739 0.2129 H 1 UNK 0.0248 19 H10 0.0686 -1.7382 1.0854 H 1 UNK 0.0248 @BOND 1 1 2 2 2 2 3 am 3 3 4 1 4 4 8 1 5 4 6 1 6 6 5 1 7 6 7 1 8 2 9 1 9 3 10 1 10 4 11 1 11 5 12 1 12 5 13 1 13 5 14 1 14 6 15 1 15 7 16 1 16 8 17 1 17 8 18 1 18 8 19 1 @MOLECULE FDBF00413 16 15 0 0 0 SMALL GASTEIGER @ATOM 1 S 1.9070 -2.4150 -0.2950 S.3 1 UNK -0.1782 2 C 1.1840 0.0660 0.7600 C.3 1 UNK -0.0183 3 C1 -1.0200 0.5490 2.0430 C.3 1 UNK -0.0389 4 C2 0.4750 0.8600 1.8820 C.3 1 UNK 0.0532 5 O 1.1300 0.5920 3.1230 O.3 1 UNK -0.3920 6 C3 1.0960 -1.4470 1.0180 C.3 1 UNK -0.0070 7 H 1.7976 -3.7411 -0.0139 H 1 UNK 0.1016 8 H1 0.7166 0.2894 -0.1762 H 1 UNK 0.0298 9 H2 2.2155 0.3497 0.7402 H 1 UNK 0.0298 10 H3 -1.5263 0.7447 1.1209 H 1 UNK 0.0254 11 H4 -1.4317 1.1663 2.8140 H 1 UNK 0.0254 12 H5 -1.1438 -0.4807 2.3063 H 1 UNK 0.0254 13 H6 0.5397 1.8899 1.5992 H 1 UNK 0.0591 14 H7 1.0449 -0.3503 3.3366 H 1 UNK 0.2098 15 H8 1.5711 -1.6659 1.9514 H 1 UNK 0.0375 16 H9 0.0611 -1.7184 1.0357 H 1 UNK 0.0375 @BOND 1 1 6 1 2 2 6 1 3 2 4 1 4 4 3 1 5 4 5 1 6 1 7 1 7 2 8 1 8 2 9 1 9 3 10 1 10 3 11 1 11 3 12 1 12 4 13 1 13 5 14 1 14 6 15 1 15 6 16 1 @MOLECULE FDBF00414 28 29 0 0 0 SMALL GASTEIGER @ATOM 1 N -1.7690 0.7780 0.8070 N.4 1 UNK 0.2272 2 C -2.1420 2.1920 0.6450 C.3 1 UNK -0.0305 3 C1 -3.2810 2.6510 1.5730 C.3 1 UNK 0.0022 4 C2 -4.5320 1.7710 1.3930 C.3 1 UNK -0.0286 5 C3 -4.1590 0.2810 1.4950 C.3 1 UNK -0.0093 6 C4 -2.9150 -0.1330 0.6940 C.3 1 UNK -0.0334 7 C5 -5.2990 2.0980 0.1010 C.3 1 UNK -0.0496 8 C6 -5.6380 3.5820 0.0060 C.3 1 UNK -0.0528 9 C7 -4.3850 4.4440 0.1110 C.3 1 UNK -0.0526 10 C8 -3.6080 4.1420 1.3890 C.3 1 UNK -0.0451 11 H -1.3464 0.6565 1.7274 H 1 UNK 0.2013 12 H1 -1.1187 0.5456 0.0564 H 1 UNK 0.2013 13 H2 -2.4517 2.3441 -0.3679 H 1 UNK 0.0816 14 H3 -1.2801 2.7705 0.9045 H 1 UNK 0.0816 15 H4 -2.9392 2.5309 2.5798 H 1 UNK 0.0355 16 H5 -5.2078 1.9946 2.1919 H 1 UNK 0.0307 17 H6 -4.9887 -0.2940 1.1403 H 1 UNK 0.0320 18 H7 -3.9261 0.1007 2.5237 H 1 UNK 0.0320 19 H8 -2.6061 -1.0983 1.0371 H 1 UNK 0.0814 20 H9 -3.2058 -0.1193 -0.3356 H 1 UNK 0.0814 21 H10 -6.2076 1.5331 0.0848 H 1 UNK 0.0268 22 H11 -4.6749 1.8447 -0.7304 H 1 UNK 0.0268 23 H12 -6.3054 3.8387 0.8019 H 1 UNK 0.0265 24 H13 -6.0946 3.7640 -0.9444 H 1 UNK 0.0265 25 H14 -4.6708 5.4751 0.1126 H 1 UNK 0.0265 26 H15 -3.7549 4.2263 -0.7260 H 1 UNK 0.0265 27 H16 -2.6889 4.6892 1.3633 H 1 UNK 0.0270 28 H17 -4.2305 4.4303 2.2101 H 1 UNK 0.0270 @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 4 7 1 8 5 6 1 9 7 8 1 10 8 9 1 11 9 10 1 12 1 11 1 13 1 12 1 14 2 13 1 15 2 14 1 16 3 15 1 17 4 16 1 18 5 17 1 19 5 18 1 20 6 19 1 21 6 20 1 22 7 21 1 23 7 22 1 24 8 23 1 25 8 24 1 26 9 25 1 27 9 26 1 28 10 27 1 29 10 28 1 @MOLECULE FDBF00415 16 16 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.4050 1.8150 -0.2340 C.ar 1 UNK -0.0554 2 C1 5.1140 1.7510 -1.4330 C.ar 1 UNK -0.0090 3 C2 6.4830 2.0210 -1.4490 C.ar 1 UNK 0.1197 4 C3 7.1410 2.3550 -0.2650 C.ar 1 UNK -0.0199 5 C4 6.4320 2.4180 0.9340 C.ar 1 UNK -0.0583 6 C5 5.0640 2.1480 0.9500 C.ar 1 UNK -0.0613 7 O 7.1930 1.9640 -2.6100 O.3 1 UNK -0.5065 8 C6 4.4160 1.3940 -2.7070 C.3 1 UNK -0.0363 9 H 3.3924 1.6160 -0.2223 H 1 UNK 0.0621 10 H1 8.1533 2.5556 -0.2766 H 1 UNK 0.0654 11 H2 6.9196 2.6644 1.8095 H 1 UNK 0.0619 12 H3 4.5391 2.1945 1.8373 H 1 UNK 0.0618 13 H4 6.7627 1.7409 -3.4119 H 1 UNK 0.2921 14 H5 3.3788 1.2212 -2.5091 H 1 UNK 0.0279 15 H6 4.8533 0.5077 -3.1170 H 1 UNK 0.0279 16 H7 4.5166 2.1977 -3.4062 H 1 UNK 0.0279 @BOND 1 1 2 ar 2 1 6 ar 3 2 3 ar 4 2 8 1 5 3 7 1 6 3 4 ar 7 4 5 ar 8 5 6 ar 9 1 9 1 10 4 10 1 11 5 11 1 12 6 12 1 13 7 13 1 14 8 14 1 15 8 15 1 16 8 16 1 @MOLECULE FDBF00416 15 14 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.5800 0.4810 -0.3780 C.3 1 UNK -0.0300 2 C1 -1.3000 1.9630 -0.6960 C.3 1 UNK -0.0538 3 C2 -2.1640 2.5080 -1.8280 C.3 1 UNK -0.0652 4 C3 -0.7270 -0.0680 0.7940 C.3 1 UNK 0.0442 5 O -1.0290 0.6130 2.0110 O.3 1 UNK -0.3950 6 H -1.3693 -0.0993 -1.2520 H 1 UNK 0.0287 7 H1 -2.6061 0.4092 -0.0831 H 1 UNK 0.0287 8 H2 -1.4885 2.5412 0.1844 H 1 UNK 0.0263 9 H3 -0.2802 2.0332 -1.0122 H 1 UNK 0.0263 10 H4 -3.1951 2.4539 -1.5474 H 1 UNK 0.0230 11 H5 -2.0037 1.9256 -2.7112 H 1 UNK 0.0230 12 H6 -1.8995 3.5269 -2.0198 H 1 UNK 0.0230 13 H7 0.3095 0.0675 0.5655 H 1 UNK 0.0557 14 H8 -0.9511 -1.1066 0.9206 H 1 UNK 0.0557 15 H9 -0.8305 1.5572 1.9110 H 1 UNK 0.2094 @BOND 1 3 2 1 2 2 1 1 3 1 4 1 4 4 5 1 5 1 6 1 6 1 7 1 7 2 8 1 8 2 9 1 9 3 10 1 10 3 11 1 11 3 12 1 12 4 13 1 13 4 14 1 14 5 15 1 @MOLECULE FDBF00418 21 21 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.2410 -2.1360 2.2040 C.3 1 UNK 0.0015 2 O 1.4670 1.2680 0.6200 O.2 1 UNK -0.2702 3 C1 2.5330 1.5980 0.1250 C.2 1 UNK 0.2471 4 N 3.7820 0.9400 0.1840 N.am 1 UNK -0.2184 5 C2 4.7780 1.6900 -0.5490 C.3 1 UNK 0.0454 6 C3 4.0050 2.8600 -1.0530 C.2 1 UNK -0.0500 7 C4 2.7190 2.8290 -0.6800 C.2 1 UNK 0.0013 8 C5 4.1440 -0.2700 0.8240 C.2 1 UNK 0.3088 9 O1 5.2880 -0.7280 0.7900 O.2 1 UNK -0.2522 10 N1 3.0910 -0.8900 1.4880 N.am 1 UNK -0.3020 11 C6 4.7010 3.8890 -1.8750 C.3 1 UNK -0.0418 12 H 2.3012 -2.4172 2.6313 H 1 UNK 0.0426 13 H1 3.9649 -2.0150 2.9826 H 1 UNK 0.0426 14 H2 3.5680 -2.8985 1.5283 H 1 UNK 0.0426 15 H3 5.5751 2.0022 0.0929 H 1 UNK 0.0516 16 H4 5.2464 1.1245 -1.3273 H 1 UNK 0.0516 17 H5 1.9957 3.5285 -0.9092 H 1 UNK 0.0669 18 H6 2.2049 -0.4613 1.4694 H 1 UNK 0.1499 19 H7 4.0060 4.6539 -2.1523 H 1 UNK 0.0275 20 H8 5.0988 3.4318 -2.7568 H 1 UNK 0.0275 21 H9 5.4981 4.3204 -1.3063 H 1 UNK 0.0275 @BOND 1 11 6 1 2 6 7 2 3 6 5 1 4 7 3 1 5 5 4 1 6 3 4 am 7 3 2 2 8 4 8 am 9 9 8 2 10 8 10 am 11 10 1 1 12 1 12 1 13 1 13 1 14 1 14 1 15 5 15 1 16 5 16 1 17 7 17 1 18 10 18 1 19 11 19 1 20 11 20 1 21 11 21 1 @MOLECULE FDBF00419 24 24 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.9820 -3.3540 1.3210 C.3 1 UNK -0.0495 2 C1 3.2410 -2.1360 2.2040 C.3 1 UNK 0.0102 3 O 1.4670 1.2680 0.6200 O.2 1 UNK -0.2702 4 C2 2.5330 1.5980 0.1250 C.2 1 UNK 0.2471 5 N 3.7820 0.9400 0.1840 N.am 1 UNK -0.2184 6 C3 4.7780 1.6900 -0.5490 C.3 1 UNK 0.0454 7 C4 4.0050 2.8600 -1.0530 C.2 1 UNK -0.0500 8 C5 2.7190 2.8290 -0.6800 C.2 1 UNK 0.0013 9 C6 4.1440 -0.2700 0.8240 C.2 1 UNK 0.3090 10 O1 5.2880 -0.7280 0.7900 O.2 1 UNK -0.2522 11 N1 3.0910 -0.8900 1.4880 N.am 1 UNK -0.2992 12 C7 4.7010 3.8890 -1.8750 C.3 1 UNK -0.0418 13 H 3.1060 -4.2461 1.8986 H 1 UNK 0.0245 14 H1 3.6752 -3.3575 0.5059 H 1 UNK 0.0245 15 H2 1.9832 -3.3121 0.9395 H 1 UNK 0.0245 16 H3 4.2392 -2.1946 2.5849 H 1 UNK 0.0460 17 H4 2.5173 -2.1466 2.9921 H 1 UNK 0.0460 18 H5 5.5751 2.0022 0.0929 H 1 UNK 0.0516 19 H6 5.2464 1.1245 -1.3273 H 1 UNK 0.0516 20 H7 1.9957 3.5285 -0.9092 H 1 UNK 0.0669 21 H8 2.2049 -0.4613 1.4694 H 1 UNK 0.1502 22 H9 4.0060 4.6539 -2.1523 H 1 UNK 0.0275 23 H10 5.0988 3.4318 -2.7568 H 1 UNK 0.0275 24 H11 5.4981 4.3204 -1.3063 H 1 UNK 0.0275 @BOND 1 12 7 1 2 7 8 2 3 7 6 1 4 8 4 1 5 6 5 1 6 4 5 am 7 4 3 2 8 5 9 am 9 10 9 2 10 9 11 am 11 1 2 1 12 11 2 1 13 1 13 1 14 1 14 1 15 1 15 1 16 2 16 1 17 2 17 1 18 6 18 1 19 6 19 1 20 8 20 1 21 11 21 1 22 12 22 1 23 12 23 1 24 12 24 1 @MOLECULE FDBF00420 27 27 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.5970 3.7620 -0.9410 C.3 1 UNK -0.0256 2 C1 0.8370 3.4100 -2.2130 C.3 1 UNK -0.0611 3 C2 3.2410 -2.1360 2.2040 C.3 1 UNK 0.0015 4 O 1.4670 1.2680 0.6200 O.2 1 UNK -0.2699 5 C3 2.5330 1.5980 0.1250 C.2 1 UNK 0.2503 6 N 3.7820 0.9400 0.1840 N.am 1 UNK -0.2182 7 C4 4.7780 1.6900 -0.5490 C.3 1 UNK 0.0456 8 C5 4.0050 2.8600 -1.0530 C.2 1 UNK -0.0468 9 C6 2.7190 2.8290 -0.6800 C.2 1 UNK 0.0152 10 C7 4.1440 -0.2700 0.8240 C.2 1 UNK 0.3088 11 O1 5.2880 -0.7280 0.7900 O.2 1 UNK -0.2522 12 N1 3.0910 -0.8900 1.4880 N.am 1 UNK -0.3020 13 C8 4.7010 3.8890 -1.8750 C.3 1 UNK -0.0416 14 H 0.9193 3.7252 -0.1138 H 1 UNK 0.0312 15 H1 2.0082 4.7419 -1.0658 H 1 UNK 0.0312 16 H2 0.4136 2.4321 -2.1165 H 1 UNK 0.0233 17 H3 1.5084 3.4274 -3.0460 H 1 UNK 0.0233 18 H4 0.0550 4.1233 -2.3702 H 1 UNK 0.0233 19 H5 2.3012 -2.4172 2.6313 H 1 UNK 0.0426 20 H6 3.9649 -2.0150 2.9826 H 1 UNK 0.0426 21 H7 3.5680 -2.8985 1.5283 H 1 UNK 0.0426 22 H8 5.5751 2.0022 0.0929 H 1 UNK 0.0516 23 H9 5.2464 1.1245 -1.3273 H 1 UNK 0.0516 24 H10 2.2049 -0.4613 1.4694 H 1 UNK 0.1499 25 H11 4.0060 4.6539 -2.1523 H 1 UNK 0.0275 26 H12 5.0988 3.4318 -2.7568 H 1 UNK 0.0275 27 H13 5.4981 4.3204 -1.3063 H 1 UNK 0.0275 @BOND 1 2 1 1 2 13 8 1 3 8 9 2 4 8 7 1 5 1 9 1 6 9 5 1 7 7 6 1 8 5 6 am 9 5 4 2 10 6 10 am 11 11 10 2 12 10 12 am 13 12 3 1 14 1 14 1 15 1 15 1 16 2 16 1 17 2 17 1 18 2 18 1 19 3 19 1 20 3 20 1 21 3 21 1 22 7 22 1 23 7 23 1 24 12 24 1 25 13 25 1 26 13 26 1 27 13 27 1 @MOLECULE FDBF00421 30 30 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.5970 3.7620 -0.9410 C.3 1 UNK -0.0256 2 C1 0.8370 3.4100 -2.2130 C.3 1 UNK -0.0611 3 C2 2.9820 -3.3540 1.3210 C.3 1 UNK -0.0495 4 C3 3.2410 -2.1360 2.2040 C.3 1 UNK 0.0102 5 O 1.4670 1.2680 0.6200 O.2 1 UNK -0.2699 6 C4 2.5330 1.5980 0.1250 C.2 1 UNK 0.2503 7 N 3.7820 0.9400 0.1840 N.am 1 UNK -0.2182 8 C5 4.7780 1.6900 -0.5490 C.3 1 UNK 0.0456 9 C6 4.0050 2.8600 -1.0530 C.2 1 UNK -0.0468 10 C7 2.7190 2.8290 -0.6800 C.2 1 UNK 0.0152 11 C8 4.1440 -0.2700 0.8240 C.2 1 UNK 0.3090 12 O1 5.2880 -0.7280 0.7900 O.2 1 UNK -0.2522 13 N1 3.0910 -0.8900 1.4880 N.am 1 UNK -0.2992 14 C9 4.7010 3.8890 -1.8750 C.3 1 UNK -0.0416 15 H 0.9193 3.7252 -0.1138 H 1 UNK 0.0312 16 H1 2.0082 4.7419 -1.0658 H 1 UNK 0.0312 17 H2 0.4136 2.4321 -2.1165 H 1 UNK 0.0233 18 H3 1.5084 3.4274 -3.0460 H 1 UNK 0.0233 19 H4 0.0550 4.1233 -2.3702 H 1 UNK 0.0233 20 H5 3.1060 -4.2461 1.8986 H 1 UNK 0.0245 21 H6 3.6752 -3.3575 0.5059 H 1 UNK 0.0245 22 H7 1.9832 -3.3121 0.9395 H 1 UNK 0.0245 23 H8 4.2392 -2.1946 2.5849 H 1 UNK 0.0460 24 H9 2.5173 -2.1466 2.9921 H 1 UNK 0.0460 25 H10 5.5751 2.0022 0.0929 H 1 UNK 0.0516 26 H11 5.2464 1.1245 -1.3273 H 1 UNK 0.0516 27 H12 2.2049 -0.4613 1.4694 H 1 UNK 0.1502 28 H13 4.0060 4.6539 -2.1523 H 1 UNK 0.0275 29 H14 5.0988 3.4318 -2.7568 H 1 UNK 0.0275 30 H15 5.4981 4.3204 -1.3063 H 1 UNK 0.0275 @BOND 1 2 1 1 2 14 9 1 3 9 10 2 4 9 8 1 5 1 10 1 6 10 6 1 7 8 7 1 8 6 7 am 9 6 5 2 10 7 11 am 11 12 11 2 12 11 13 am 13 3 4 1 14 13 4 1 15 1 15 1 16 1 16 1 17 2 17 1 18 2 18 1 19 2 19 1 20 3 20 1 21 3 21 1 22 3 22 1 23 4 23 1 24 4 24 1 25 8 25 1 26 8 26 1 27 13 27 1 28 14 28 1 29 14 29 1 30 14 30 1 @MOLECULE FDBF00422 14 14 0 0 0 SMALL GASTEIGER @ATOM 1 N -8.7250 -1.6710 2.0140 N.ar 1 UNK -0.2630 2 C -7.4080 -1.5970 2.3110 C.ar 1 UNK 0.0305 3 C1 -6.4040 -2.1430 1.5270 C.ar 1 UNK -0.0323 4 C2 -6.7760 -2.8090 0.3650 C.ar 1 UNK -0.0560 5 C3 -8.1210 -2.9070 0.0260 C.ar 1 UNK -0.0433 6 C4 -9.0480 -2.3260 0.8770 C.ar 1 UNK 0.0276 7 C5 -4.9560 -2.0220 1.9220 C.3 1 UNK -0.0383 8 H -7.1335 -1.1035 3.1748 H 1 UNK 0.0832 9 H1 -6.0565 -3.2292 -0.2439 H 1 UNK 0.0621 10 H2 -8.4195 -3.3968 -0.8319 H 1 UNK 0.0633 11 H3 -10.0466 -2.3981 0.6269 H 1 UNK 0.0829 12 H4 -4.3448 -2.5064 1.1894 H 1 UNK 0.0278 13 H5 -4.8062 -2.4857 2.8746 H 1 UNK 0.0278 14 H6 -4.6881 -0.9879 1.9827 H 1 UNK 0.0278 @BOND 1 5 4 ar 2 5 6 ar 3 4 3 ar 4 6 1 ar 5 3 7 1 6 3 2 ar 7 1 2 ar 8 2 8 1 9 4 9 1 10 5 10 1 11 6 11 1 12 7 12 1 13 7 13 1 14 7 14 1 @MOLECULE FDBF00423 24 25 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.2150 -1.7320 0.3750 C.3 1 UNK 0.0745 2 C1 5.4370 -1.6150 1.3130 C.3 1 UNK 0.0816 3 C2 6.3030 -2.8600 1.0450 C.3 1 UNK 0.0008 4 C3 5.9850 -3.1310 -0.3960 C.ar 1 UNK -0.0398 5 C4 4.8030 -2.4840 -0.7840 C.ar 1 UNK -0.0215 6 C5 4.3000 -2.6360 -2.0660 C.ar 1 UNK -0.0565 7 C6 5.0080 -3.4340 -2.9680 C.ar 1 UNK -0.0614 8 C7 6.1930 -4.0770 -2.5780 C.ar 1 UNK -0.0615 9 C8 6.6860 -3.9340 -1.2800 C.ar 1 UNK -0.0582 10 O 6.1980 -0.4480 0.9940 O.3 1 UNK -0.3893 11 O1 2.0940 -0.3780 1.7570 O.2 1 UNK -0.2795 12 C9 2.6070 0.1130 0.7540 C.2 1 UNK 0.2005 13 N 3.6340 -0.4680 0.0240 N.am 1 UNK -0.3085 14 H 3.3746 -2.2247 0.8175 H 1 UNK 0.0574 15 H1 5.1279 -1.5462 2.3351 H 1 UNK 0.0618 16 H2 7.3432 -2.6516 1.1846 H 1 UNK 0.0339 17 H3 6.1052 -3.6821 1.7007 H 1 UNK 0.0339 18 H4 3.4230 -2.1707 -2.3479 H 1 UNK 0.0621 19 H5 4.6561 -3.5519 -3.9309 H 1 UNK 0.0618 20 H6 6.7048 -4.6612 -3.2575 H 1 UNK 0.0618 21 H7 7.5509 -4.4145 -0.9866 H 1 UNK 0.0620 22 H8 6.4872 -0.4934 0.0692 H 1 UNK 0.2099 23 H9 2.2474 1.0247 0.4308 H 1 UNK 0.1251 24 H10 3.9780 0.0064 -0.7671 H 1 UNK 0.1491 @BOND 1 7 8 ar 2 7 6 ar 3 8 9 ar 4 6 5 ar 5 9 4 ar 6 5 4 ar 7 5 1 1 8 4 3 1 9 13 1 1 10 13 12 am 11 1 2 1 12 12 11 2 13 10 2 1 14 3 2 1 15 1 14 1 16 2 15 1 17 3 16 1 18 3 17 1 19 6 18 1 20 7 19 1 21 8 20 1 22 9 21 1 23 10 22 1 24 12 23 1 25 13 24 1 @MOLECULE FDBF00427 27 28 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.1390 1.4390 0.1480 C.3 1 UNK 0.0122 2 C1 4.2150 -1.7320 0.3750 C.3 1 UNK 0.0748 3 C2 5.4370 -1.6150 1.3130 C.3 1 UNK 0.0816 4 C3 6.3030 -2.8600 1.0450 C.3 1 UNK 0.0008 5 C4 5.9850 -3.1310 -0.3960 C.ar 1 UNK -0.0398 6 C5 4.8030 -2.4840 -0.7840 C.ar 1 UNK -0.0215 7 C6 4.3000 -2.6360 -2.0660 C.ar 1 UNK -0.0565 8 C7 5.0080 -3.4340 -2.9680 C.ar 1 UNK -0.0614 9 C8 6.1930 -4.0770 -2.5780 C.ar 1 UNK -0.0615 10 C9 6.6860 -3.9340 -1.2800 C.ar 1 UNK -0.0582 11 O 6.1980 -0.4480 0.9940 O.3 1 UNK -0.3893 12 O1 2.0940 -0.3780 1.7570 O.2 1 UNK -0.2761 13 C10 2.6070 0.1130 0.7540 C.2 1 UNK 0.2105 14 N 3.6340 -0.4680 0.0240 N.am 1 UNK -0.3062 15 H 2.7294 1.6647 -0.7153 H 1 UNK 0.0322 16 H1 2.2504 2.2204 0.8705 H 1 UNK 0.0322 17 H2 1.1101 1.3586 -0.1346 H 1 UNK 0.0322 18 H3 3.3746 -2.2247 0.8175 H 1 UNK 0.0574 19 H4 5.1279 -1.5462 2.3351 H 1 UNK 0.0618 20 H5 7.3432 -2.6516 1.1846 H 1 UNK 0.0339 21 H6 6.1052 -3.6821 1.7007 H 1 UNK 0.0339 22 H7 3.4230 -2.1707 -2.3479 H 1 UNK 0.0621 23 H8 4.6561 -3.5519 -3.9309 H 1 UNK 0.0618 24 H9 6.7048 -4.6612 -3.2575 H 1 UNK 0.0618 25 H10 7.5509 -4.4145 -0.9866 H 1 UNK 0.0620 26 H11 6.4872 -0.4934 0.0692 H 1 UNK 0.2099 27 H12 3.9780 0.0064 -0.7671 H 1 UNK 0.1494 @BOND 1 8 9 ar 2 8 7 ar 3 9 10 ar 4 7 6 ar 5 10 5 ar 6 6 5 ar 7 6 2 1 8 5 4 1 9 14 2 1 10 14 13 am 11 1 13 1 12 2 3 1 13 13 12 2 14 11 3 1 15 4 3 1 16 1 15 1 17 1 16 1 18 1 17 1 19 2 18 1 20 3 19 1 21 4 20 1 22 4 21 1 23 7 22 1 24 8 23 1 25 9 24 1 26 10 25 1 27 11 26 1 28 14 27 1 @MOLECULE FDBF00431 30 31 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.6590 1.3630 -0.2890 C.3 1 UNK -0.0570 2 C1 2.1390 1.4390 0.1480 C.3 1 UNK 0.0211 3 C2 4.2150 -1.7320 0.3750 C.3 1 UNK 0.0748 4 C3 5.4370 -1.6150 1.3130 C.3 1 UNK 0.0816 5 C4 6.3030 -2.8600 1.0450 C.3 1 UNK 0.0008 6 C5 5.9850 -3.1310 -0.3960 C.ar 1 UNK -0.0398 7 C6 4.8030 -2.4840 -0.7840 C.ar 1 UNK -0.0215 8 C7 4.3000 -2.6360 -2.0660 C.ar 1 UNK -0.0565 9 C8 5.0080 -3.4340 -2.9680 C.ar 1 UNK -0.0614 10 C9 6.1930 -4.0770 -2.5780 C.ar 1 UNK -0.0615 11 C10 6.6860 -3.9340 -1.2800 C.ar 1 UNK -0.0582 12 O 6.1980 -0.4480 0.9940 O.3 1 UNK -0.3893 13 O1 2.0940 -0.3780 1.7570 O.2 1 UNK -0.2758 14 C11 2.6070 0.1130 0.7540 C.2 1 UNK 0.2133 15 N 3.6340 -0.4680 0.0240 N.am 1 UNK -0.3060 16 H 0.3620 2.3020 -0.7074 H 1 UNK 0.0234 17 H1 0.0472 1.1415 0.5604 H 1 UNK 0.0234 18 H2 0.5429 0.5929 -1.0227 H 1 UNK 0.0234 19 H3 2.2479 2.2139 0.8778 H 1 UNK 0.0356 20 H4 2.7366 1.6464 -0.7150 H 1 UNK 0.0356 21 H5 3.3746 -2.2247 0.8175 H 1 UNK 0.0574 22 H6 5.1279 -1.5462 2.3351 H 1 UNK 0.0618 23 H7 7.3432 -2.6516 1.1846 H 1 UNK 0.0339 24 H8 6.1052 -3.6821 1.7007 H 1 UNK 0.0339 25 H9 3.4230 -2.1707 -2.3479 H 1 UNK 0.0621 26 H10 4.6561 -3.5519 -3.9309 H 1 UNK 0.0618 27 H11 6.7048 -4.6612 -3.2575 H 1 UNK 0.0618 28 H12 7.5509 -4.4145 -0.9866 H 1 UNK 0.0620 29 H13 6.4872 -0.4934 0.0692 H 1 UNK 0.2099 30 H14 3.9780 0.0064 -0.7671 H 1 UNK 0.1494 @BOND 1 9 10 ar 2 9 8 ar 3 10 11 ar 4 8 7 ar 5 11 6 ar 6 7 6 ar 7 7 3 1 8 6 5 1 9 1 2 1 10 15 3 1 11 15 14 am 12 2 14 1 13 3 4 1 14 14 13 2 15 12 4 1 16 5 4 1 17 1 16 1 18 1 17 1 19 1 18 1 20 2 19 1 21 2 20 1 22 3 21 1 23 4 22 1 24 5 23 1 25 5 24 1 26 8 25 1 27 9 26 1 28 10 27 1 29 11 28 1 30 12 29 1 31 15 30 1 @MOLECULE FDBF00440 33 34 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.2150 -1.7320 0.3750 C.3 1 UNK 0.0748 2 C1 5.4370 -1.6150 1.3130 C.3 1 UNK 0.0816 3 C2 6.3030 -2.8600 1.0450 C.3 1 UNK 0.0008 4 C3 5.9850 -3.1310 -0.3960 C.ar 1 UNK -0.0398 5 C4 4.8030 -2.4840 -0.7840 C.ar 1 UNK -0.0215 6 C5 4.3000 -2.6360 -2.0660 C.ar 1 UNK -0.0565 7 C6 5.0080 -3.4340 -2.9680 C.ar 1 UNK -0.0614 8 C7 6.1930 -4.0770 -2.5780 C.ar 1 UNK -0.0615 9 C8 6.6860 -3.9340 -1.2800 C.ar 1 UNK -0.0582 10 O 6.1980 -0.4480 0.9940 O.3 1 UNK -0.3893 11 C9 0.6590 1.3630 -0.2890 C.3 1 UNK -0.0544 12 C10 2.1390 1.4390 0.1480 C.3 1 UNK 0.0299 13 C11 2.3630 2.5440 1.2050 C.3 1 UNK -0.0544 14 O1 2.0940 -0.3780 1.7570 O.2 1 UNK -0.2755 15 C12 2.6070 0.1130 0.7540 C.2 1 UNK 0.2161 16 N 3.6340 -0.4680 0.0240 N.am 1 UNK -0.3058 17 H 3.3746 -2.2247 0.8175 H 1 UNK 0.0574 18 H1 5.1279 -1.5462 2.3351 H 1 UNK 0.0618 19 H2 7.3432 -2.6516 1.1846 H 1 UNK 0.0339 20 H3 6.1052 -3.6821 1.7007 H 1 UNK 0.0339 21 H4 3.4230 -2.1707 -2.3479 H 1 UNK 0.0621 22 H5 4.6561 -3.5519 -3.9309 H 1 UNK 0.0618 23 H6 6.7048 -4.6612 -3.2575 H 1 UNK 0.0618 24 H7 7.5509 -4.4145 -0.9866 H 1 UNK 0.0620 25 H8 6.4872 -0.4934 0.0692 H 1 UNK 0.2099 26 H9 0.5419 0.5895 -1.0190 H 1 UNK 0.0237 27 H10 0.3634 2.3003 -0.7120 H 1 UNK 0.0237 28 H11 0.0467 1.1465 0.5614 H 1 UNK 0.0237 29 H12 2.7012 1.6608 -0.7350 H 1 UNK 0.0389 30 H13 1.7982 2.3158 2.0847 H 1 UNK 0.0237 31 H14 2.0431 3.4855 0.8100 H 1 UNK 0.0237 32 H15 3.4028 2.5957 1.4521 H 1 UNK 0.0237 33 H16 3.9780 0.0064 -0.7671 H 1 UNK 0.1494 @BOND 1 7 8 ar 2 7 6 ar 3 8 9 ar 4 6 5 ar 5 9 4 ar 6 5 4 ar 7 5 1 1 8 4 3 1 9 11 12 1 10 16 1 1 11 16 15 am 12 12 15 1 13 12 13 1 14 1 2 1 15 15 14 2 16 10 2 1 17 3 2 1 18 1 17 1 19 2 18 1 20 3 19 1 21 3 20 1 22 6 21 1 23 7 22 1 24 8 23 1 25 9 24 1 26 10 25 1 27 11 26 1 28 11 27 1 29 11 28 1 30 12 29 1 31 13 30 1 32 13 31 1 33 13 32 1 34 16 33 1 @MOLECULE FDBF00441 18 17 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.6590 1.3630 -0.2890 C.3 1 UNK -0.0274 2 C1 2.1390 1.4390 0.1480 C.3 1 UNK -0.0536 3 C2 -1.1100 0.1130 -1.6480 C.3 1 UNK -0.0389 4 C3 0.3750 0.2230 -1.2850 C.3 1 UNK 0.0524 5 O 1.1070 0.4770 -2.4850 O.3 1 UNK -0.3921 6 C4 2.3630 2.5440 1.2050 C.3 1 UNK -0.0652 7 H 0.0553 1.2116 0.5814 H 1 UNK 0.0290 8 H1 0.4278 2.2822 -0.7855 H 1 UNK 0.0290 9 H2 2.7439 1.6502 -0.7090 H 1 UNK 0.0263 10 H3 2.4086 0.4994 0.5832 H 1 UNK 0.0263 11 H4 -1.2495 -0.6914 -2.3396 H 1 UNK 0.0254 12 H5 -1.4366 1.0286 -2.0952 H 1 UNK 0.0254 13 H6 -1.6806 -0.0749 -0.7626 H 1 UNK 0.0254 14 H7 0.6698 -0.6939 -0.8188 H 1 UNK 0.0590 15 H8 0.8098 1.3144 -2.8739 H 1 UNK 0.2098 16 H9 2.0989 3.4939 0.7894 H 1 UNK 0.0230 17 H10 3.3926 2.5558 1.4959 H 1 UNK 0.0230 18 H11 1.7526 2.3473 2.0615 H 1 UNK 0.0230 @BOND 1 5 4 1 2 3 4 1 3 4 1 1 4 1 2 1 5 2 6 1 6 1 7 1 7 1 8 1 8 2 9 1 9 2 10 1 10 3 11 1 11 3 12 1 12 3 13 1 13 4 14 1 14 5 15 1 15 6 16 1 16 6 17 1 17 6 18 1 @MOLECULE FDBF00445 20 21 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.2150 -1.7320 0.3750 C.3 1 UNK -0.0010 2 C1 5.4370 -1.6150 1.3130 C.3 1 UNK 0.0632 3 C2 6.3030 -2.8600 1.0450 C.3 1 UNK -0.0010 4 C3 5.9850 -3.1310 -0.3960 C.ar 1 UNK -0.0417 5 C4 4.8030 -2.4840 -0.7840 C.ar 1 UNK -0.0417 6 C5 4.3000 -2.6360 -2.0660 C.ar 1 UNK -0.0582 7 C6 5.0080 -3.4340 -2.9680 C.ar 1 UNK -0.0615 8 C7 6.1930 -4.0770 -2.5780 C.ar 1 UNK -0.0615 9 C8 6.6860 -3.9340 -1.2800 C.ar 1 UNK -0.0582 10 O 6.1980 -0.4480 0.9940 O.3 1 UNK -0.3911 11 H 3.8575 -0.7689 0.0759 H 1 UNK 0.0338 12 H1 3.3658 -2.2074 0.8197 H 1 UNK 0.0338 13 H2 5.1279 -1.5462 2.3351 H 1 UNK 0.0600 14 H3 6.0163 -3.6793 1.6707 H 1 UNK 0.0338 15 H4 7.3448 -2.7222 1.2466 H 1 UNK 0.0338 16 H5 3.4230 -2.1707 -2.3479 H 1 UNK 0.0620 17 H6 4.6561 -3.5519 -3.9309 H 1 UNK 0.0618 18 H7 6.7048 -4.6612 -3.2575 H 1 UNK 0.0618 19 H8 7.5509 -4.4145 -0.9866 H 1 UNK 0.0620 20 H9 6.4872 -0.4934 0.0692 H 1 UNK 0.2098 @BOND 1 1 2 1 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 12 1 11 1 13 1 12 1 14 2 13 1 15 3 14 1 16 3 15 1 17 6 16 1 18 7 17 1 19 8 18 1 20 9 19 1 21 10 20 1 @MOLECULE FDBF00446 16 15 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.0890 3.8600 0.2390 C.3 1 UNK -0.0430 2 C1 2.8560 1.9120 0.9480 C.3 1 UNK 0.0081 3 O 0.7740 3.0260 1.1170 O.co2 1 UNK -0.5444 4 C2 1.5220 2.3170 0.3930 C.2 1 UNK 0.0863 5 O1 1.2200 1.9290 -0.7680 O.co2 1 UNK -0.5444 6 N 3.9380 2.4050 0.0830 N.4 1 UNK 0.2350 7 C3 5.1890 1.7340 0.4640 C.3 1 UNK -0.0430 8 H 4.8784 4.2066 -0.3947 H 1 UNK 0.0778 9 H1 4.3238 4.0870 1.2579 H 1 UNK 0.0778 10 H2 3.1746 4.3447 -0.0328 H 1 UNK 0.0778 11 H3 2.9711 2.3255 1.9281 H 1 UNK 0.0879 12 H4 2.9051 0.8441 0.9934 H 1 UNK 0.0879 13 H5 3.7153 2.2034 -0.8917 H 1 UNK 0.2032 14 H6 5.4132 1.9519 1.4873 H 1 UNK 0.0778 15 H7 5.9857 2.0848 -0.1582 H 1 UNK 0.0778 16 H8 5.0788 0.6769 0.3403 H 1 UNK 0.0778 @BOND 1 5 4 ar 2 6 1 1 3 6 7 1 4 6 2 1 5 4 2 1 6 4 3 ar 7 1 8 1 8 1 9 1 9 1 10 1 10 2 11 1 11 2 12 1 12 6 13 1 13 7 14 1 14 7 15 1 15 7 16 1 @MOLECULE FDBF00447 18 17 0 0 0 SMALL GASTEIGER @ATOM 1 O 10.2810 1.9500 0.8420 O.2 1 UNK -0.2700 2 C 9.8570 1.3310 -0.1220 C.2 1 UNK 0.2579 3 N 10.4140 0.2010 -0.5980 N.am 1 UNK -0.3140 4 C1 11.5900 -0.3370 0.0610 C.3 1 UNK 0.0002 5 C2 6.2540 1.9570 -0.6250 C.3 1 UNK -0.0444 6 N1 7.4480 1.1650 -0.3000 N.4 1 UNK 0.2314 7 C3 8.6400 1.8290 -0.8460 C.3 1 UNK 0.0439 8 H 10.0290 -0.2537 -1.3818 H 1 UNK 0.1485 9 H1 11.8558 0.2914 0.8853 H 1 UNK 0.0426 10 H2 12.4023 -0.3756 -0.6344 H 1 UNK 0.0426 11 H3 11.3789 -1.3234 0.4180 H 1 UNK 0.0426 12 H4 5.3862 1.4735 -0.2274 H 1 UNK 0.0777 13 H5 6.1601 2.0411 -1.6876 H 1 UNK 0.0777 14 H6 6.3461 2.9332 -0.1967 H 1 UNK 0.0777 15 H7 7.5375 1.0848 0.7129 H 1 UNK 0.2016 16 H8 7.3602 0.2344 -0.7083 H 1 UNK 0.2016 17 H9 8.5526 2.8872 -0.7134 H 1 UNK 0.0912 18 H10 8.7275 1.6098 -1.8896 H 1 UNK 0.0912 @BOND 1 7 6 1 2 7 2 1 3 5 6 1 4 3 2 am 5 3 4 1 6 2 1 2 7 3 8 1 8 4 9 1 9 4 10 1 10 4 11 1 11 5 12 1 12 5 13 1 13 5 14 1 14 6 15 1 15 6 16 1 16 7 17 1 17 7 18 1 @MOLECULE FDBF00448 16 15 0 0 0 SMALL GASTEIGER @ATOM 1 C 6.2540 1.9570 -0.6250 C.3 1 UNK -0.0245 2 C1 2.8560 1.9120 0.9480 C.3 1 UNK 0.0069 3 O 0.7740 3.0260 1.1170 O.co2 1 UNK -0.5444 4 C2 1.5220 2.3170 0.3930 C.2 1 UNK 0.0862 5 O1 1.2200 1.9290 -0.7680 O.co2 1 UNK -0.5444 6 N 3.9380 2.4050 0.0830 N.4 1 UNK 0.2309 7 C3 5.1890 1.7340 0.4640 C.3 1 UNK -0.0362 8 H 7.1618 1.4664 -0.3419 H 1 UNK 0.0281 9 H1 6.4353 3.0055 -0.7372 H 1 UNK 0.0281 10 H2 5.9052 1.5541 -1.5528 H 1 UNK 0.0281 11 H3 2.9711 2.3255 1.9281 H 1 UNK 0.0878 12 H4 2.9051 0.8441 0.9934 H 1 UNK 0.0878 13 H5 3.7200 2.1971 -0.8915 H 1 UNK 0.2017 14 H6 4.0378 3.4142 0.1924 H 1 UNK 0.2017 15 H7 5.5397 2.1365 1.3913 H 1 UNK 0.0811 16 H8 5.0082 0.6848 0.5713 H 1 UNK 0.0811 @BOND 1 5 4 ar 2 1 7 1 3 6 7 1 4 6 2 1 5 4 2 1 6 4 3 ar 7 1 8 1 8 1 9 1 9 1 10 1 10 2 11 1 11 2 12 1 12 6 13 1 13 6 14 1 14 7 15 1 15 7 16 1 @MOLECULE FDBF00450 19 18 0 0 0 SMALL GASTEIGER @ATOM 1 C 7.3220 -0.1930 -0.8540 C.3 1 UNK 0.0084 2 O 5.3500 -1.3090 -0.1530 O.co2 1 UNK -0.5444 3 C1 6.5590 -1.0590 0.1050 C.2 1 UNK 0.0863 4 O1 7.1670 -1.4920 1.1200 O.co2 1 UNK -0.5444 5 N 7.4480 1.1650 -0.3000 N.4 1 UNK 0.2370 6 C2 5.1890 1.7340 0.4640 C.3 1 UNK -0.0245 7 C3 8.6400 1.8290 -0.8460 C.3 1 UNK -0.0427 8 C4 6.2540 1.9570 -0.6250 C.3 1 UNK -0.0347 9 H 8.2967 -0.6063 -1.0089 H 1 UNK 0.0879 10 H1 6.7992 -0.1493 -1.7866 H 1 UNK 0.0879 11 H2 7.5392 1.0935 0.7134 H 1 UNK 0.2034 12 H3 4.3165 2.3086 0.2326 H 1 UNK 0.0281 13 H4 5.5781 2.0423 1.4119 H 1 UNK 0.0281 14 H5 4.9321 0.6961 0.5044 H 1 UNK 0.0281 15 H6 8.5494 1.9066 -1.9093 H 1 UNK 0.0778 16 H7 9.5103 1.2559 -0.6030 H 1 UNK 0.0778 17 H8 8.7281 2.8079 -0.4232 H 1 UNK 0.0778 18 H9 5.8666 1.6482 -1.5734 H 1 UNK 0.0812 19 H10 6.5113 2.9946 -0.6701 H 1 UNK 0.0812 @BOND 1 1 5 1 2 1 3 1 3 7 5 1 4 8 5 1 5 8 6 1 6 2 3 ar 7 3 4 ar 8 1 9 1 9 1 10 1 10 5 11 1 11 6 12 1 12 6 13 1 13 6 14 1 14 7 15 1 15 7 16 1 16 7 17 1 17 8 18 1 18 8 19 1 @MOLECULE FDBF00451 21 20 0 0 0 SMALL GASTEIGER @ATOM 1 O 10.2810 1.9500 0.8420 O.2 1 UNK -0.2700 2 C 9.8570 1.3310 -0.1220 C.2 1 UNK 0.2579 3 N 10.4140 0.2010 -0.5980 N.am 1 UNK -0.3140 4 C1 11.5900 -0.3370 0.0610 C.3 1 UNK 0.0002 5 N1 7.4480 1.1650 -0.3000 N.4 1 UNK 0.2333 6 C2 5.1890 1.7340 0.4640 C.3 1 UNK -0.0245 7 C3 8.6400 1.8290 -0.8460 C.3 1 UNK 0.0442 8 C4 6.2540 1.9570 -0.6250 C.3 1 UNK -0.0361 9 H 10.0290 -0.2537 -1.3818 H 1 UNK 0.1485 10 H1 11.8558 0.2914 0.8853 H 1 UNK 0.0426 11 H2 12.4023 -0.3756 -0.6344 H 1 UNK 0.0426 12 H3 11.3789 -1.3234 0.4180 H 1 UNK 0.0426 13 H4 7.5375 1.0848 0.7129 H 1 UNK 0.2018 14 H5 7.3602 0.2344 -0.7083 H 1 UNK 0.2018 15 H6 4.3165 2.3086 0.2326 H 1 UNK 0.0281 16 H7 5.5781 2.0423 1.4119 H 1 UNK 0.0281 17 H8 4.9321 0.6961 0.5044 H 1 UNK 0.0281 18 H9 8.5526 2.8872 -0.7134 H 1 UNK 0.0912 19 H10 8.7275 1.6098 -1.8896 H 1 UNK 0.0912 20 H11 5.8666 1.6482 -1.5734 H 1 UNK 0.0811 21 H12 6.5113 2.9946 -0.6701 H 1 UNK 0.0811 @BOND 1 7 5 1 2 7 2 1 3 8 5 1 4 8 6 1 5 3 2 am 6 3 4 1 7 2 1 2 8 3 9 1 9 4 10 1 10 4 11 1 11 4 12 1 12 5 13 1 13 5 14 1 14 6 15 1 15 6 16 1 16 6 17 1 17 7 18 1 18 7 19 1 19 8 20 1 20 8 21 1 @MOLECULE FDBF00454 24 25 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.3480 0.0110 0.0160 O.3 1 UNK -0.3463 2 C 1.6690 0.5810 0.0670 C.3 1 UNK 0.1701 3 O1 1.5670 2.0050 0.2380 O.3 1 UNK -0.3463 4 C1 0.1940 2.3040 -0.0190 C.3 1 UNK 0.0744 5 C2 -0.5190 1.0610 0.4510 C.3 1 UNK 0.0744 6 C3 2.4340 -0.0020 1.2580 C.3 1 UNK 0.0014 7 C4 2.7200 -1.4920 1.0860 C.3 1 UNK -0.0482 8 C5 3.4380 -1.7760 -0.2310 C.3 1 UNK -0.0527 9 C6 2.6760 -1.2100 -1.4250 C.3 1 UNK -0.0482 10 C7 2.3880 0.2800 -1.2520 C.3 1 UNK 0.0014 11 H 0.0260 2.4722 -1.0623 H 1 UNK 0.0584 12 H1 -0.1423 3.1934 0.4717 H 1 UNK 0.0584 13 H2 -0.6241 1.0570 1.5158 H 1 UNK 0.0584 14 H3 -1.5137 0.9738 0.0665 H 1 UNK 0.0584 15 H4 1.8502 0.1368 2.1439 H 1 UNK 0.0317 16 H5 3.3727 0.5070 1.3266 H 1 UNK 0.0317 17 H6 1.7938 -2.0276 1.0995 H 1 UNK 0.0267 18 H7 3.3540 -1.8068 1.8884 H 1 UNK 0.0267 19 H8 3.5341 -2.8348 -0.3518 H 1 UNK 0.0265 20 H9 4.3978 -1.3044 -0.1950 H 1 UNK 0.0265 21 H10 1.7484 -1.7338 -1.5251 H 1 UNK 0.0267 22 H11 3.2812 -1.3351 -2.2985 H 1 UNK 0.0267 23 H12 3.3148 0.8144 -1.2690 H 1 UNK 0.0317 24 H13 1.7474 0.5859 -2.0526 H 1 UNK 0.0317 @BOND 1 1 2 1 2 1 5 1 3 2 3 1 4 2 6 1 5 2 10 1 6 3 4 1 7 4 5 1 8 6 7 1 9 7 8 1 10 8 9 1 11 9 10 1 12 4 11 1 13 4 12 1 14 5 13 1 15 5 14 1 16 6 15 1 17 6 16 1 18 7 17 1 19 7 18 1 20 8 19 1 21 8 20 1 22 9 21 1 23 9 22 1 24 10 23 1 25 10 24 1 @MOLECULE FDBF00455 36 37 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.8860 0.6400 0.0840 C.3 1 UNK -0.0612 2 O 2.0840 -0.8700 0.0290 O.3 1 UNK -0.4629 3 C1 2.4290 -2.1300 0.4400 C.2 1 UNK 0.2945 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 0.0240 6 C3 0.3210 1.3660 -0.5210 C.3 1 UNK -0.0277 7 C4 -0.0710 2.7670 -1.0760 C.3 1 UNK -0.0222 8 C5 1.1470 3.5270 -1.5320 C.2 1 UNK -0.0806 9 C6 2.3940 3.2390 -1.1370 C.2 1 UNK -0.0621 10 C7 2.7010 2.1800 -0.1920 C.2 1 UNK -0.0445 11 C8 3.9810 1.8650 0.0810 C.2 1 UNK -0.0775 12 C9 4.4120 0.7940 1.0470 C.3 1 UNK -0.0218 13 C10 3.2400 0.2200 1.8630 C.3 1 UNK -0.0091 14 C11 1.9410 0.1010 1.0610 C.3 1 UNK 0.1103 15 C12 -0.8660 3.6390 -0.0990 C.3 1 UNK -0.0587 16 C13 5.1880 -0.2960 0.3040 C.3 1 UNK -0.0588 17 H -1.6773 0.6030 -0.6353 H 1 UNK 0.0233 18 H1 -1.2193 1.1661 0.9541 H 1 UNK 0.0233 19 H2 -0.6039 -0.3558 0.3555 H 1 UNK 0.0233 20 H3 2.5380 -2.8514 -0.2898 H 1 UNK 0.1512 21 H4 1.1931 2.0515 1.2955 H 1 UNK 0.0387 22 H5 0.6485 0.7652 -1.3436 H 1 UNK 0.0311 23 H6 -0.7181 2.5591 -1.9024 H 1 UNK 0.0343 24 H7 1.0131 4.3142 -2.1858 H 1 UNK 0.0575 25 H8 3.1730 3.7957 -1.5222 H 1 UNK 0.0617 26 H9 4.7195 2.3957 -0.4068 H 1 UNK 0.0578 27 H10 5.0636 1.2443 1.7664 H 1 UNK 0.0342 28 H11 3.0637 0.8617 2.7009 H 1 UNK 0.0307 29 H12 3.5180 -0.7689 2.1623 H 1 UNK 0.0307 30 H13 1.1678 -0.2156 1.7294 H 1 UNK 0.0740 31 H14 -0.2555 3.8732 0.7480 H 1 UNK 0.0235 32 H15 -1.7370 3.1086 0.2249 H 1 UNK 0.0235 33 H16 -1.1607 4.5442 -0.5875 H 1 UNK 0.0235 34 H17 4.5498 -0.7572 -0.4205 H 1 UNK 0.0235 35 H18 5.5254 -1.0328 1.0027 H 1 UNK 0.0235 36 H19 6.0313 0.1400 -0.1896 H 1 UNK 0.0235 @BOND 1 8 9 2 2 8 7 1 3 9 10 1 4 7 6 1 5 7 15 1 6 6 1 1 7 6 5 1 8 10 11 2 9 10 5 1 10 2 3 1 11 2 14 1 12 11 12 1 13 16 12 1 14 3 4 2 15 5 14 1 16 12 13 1 17 14 13 1 18 1 17 1 19 1 18 1 20 1 19 1 21 3 20 1 22 5 21 1 23 6 22 1 24 7 23 1 25 8 24 1 26 9 25 1 27 11 26 1 28 12 27 1 29 13 28 1 30 13 29 1 31 14 30 1 32 15 31 1 33 15 32 1 34 15 33 1 35 16 34 1 36 16 35 1 37 16 36 1 @MOLECULE FDBF00456 19 19 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.9930 0.4660 -0.9470 C.3 1 UNK -0.0276 2 O -3.6450 0.4840 0.7830 O.3 1 UNK -0.4615 3 C1 -3.1830 -0.2780 -0.3530 C.3 1 UNK 0.1026 4 C2 -4.2750 -0.4860 -1.3920 C.3 1 UNK 0.0107 5 C3 -5.4950 -1.0900 -0.7220 C.3 1 UNK 0.0686 6 C4 -5.9690 -0.1940 0.4050 C.3 1 UNK 0.0710 7 C5 -4.8820 0.3310 1.3110 C.2 1 UNK 0.3098 8 O1 -5.1380 0.7140 2.4510 O.2 1 UNK -0.2507 9 O2 -5.1940 -2.3790 -0.1950 O.3 1 UNK -0.3911 10 H -1.6229 -0.0720 -1.7946 H 1 UNK 0.0265 11 H1 -1.2203 0.5479 -0.2114 H 1 UNK 0.0265 12 H2 -2.3003 1.4445 -1.2520 H 1 UNK 0.0265 13 H3 -2.8966 -1.2585 -0.0343 H 1 UNK 0.0732 14 H4 -4.5363 0.4549 -1.8294 H 1 UNK 0.0326 15 H5 -3.9218 -1.1461 -2.1565 H 1 UNK 0.0326 16 H6 -6.2655 -1.1826 -1.4587 H 1 UNK 0.0600 17 H7 -6.6578 -0.7523 1.0040 H 1 UNK 0.0403 18 H8 -6.4054 0.6640 -0.0622 H 1 UNK 0.0403 19 H9 -4.4957 -2.3000 0.4736 H 1 UNK 0.2098 @BOND 1 4 5 1 2 4 3 1 3 1 3 1 4 5 9 1 5 5 6 1 6 3 2 1 7 6 7 1 8 2 7 1 9 7 8 2 10 1 10 1 11 1 11 1 12 1 12 1 13 3 13 1 14 4 14 1 15 4 15 1 16 5 16 1 17 6 17 1 18 6 18 1 19 9 19 1 @MOLECULE FDBF00457 39 40 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.0840 -0.8700 0.0290 O.3 1 UNK -0.4607 2 C 2.4290 -2.1300 0.4400 C.2 1 UNK 0.3071 3 O1 2.6190 -2.4730 1.5990 O.2 1 UNK -0.2509 4 C1 1.5240 1.4650 0.4640 C.3 1 UNK 0.0215 5 C2 0.3210 1.3660 -0.5210 C.3 1 UNK -0.0368 6 C3 -0.0710 2.7670 -1.0760 C.3 1 UNK -0.0248 7 C4 1.1470 3.5270 -1.5320 C.2 1 UNK -0.0809 8 C5 2.3940 3.2390 -1.1370 C.2 1 UNK -0.0621 9 C6 2.7010 2.1800 -0.1920 C.2 1 UNK -0.0447 10 C7 3.9810 1.8650 0.0810 C.2 1 UNK -0.0775 11 C8 4.4120 0.7940 1.0470 C.3 1 UNK -0.0218 12 C9 3.2400 0.2200 1.8630 C.3 1 UNK -0.0091 13 C10 1.9410 0.1010 1.0610 C.3 1 UNK 0.1103 14 C11 -0.8660 3.6390 -0.0990 C.3 1 UNK -0.0589 15 C12 5.1880 -0.2960 0.3040 C.3 1 UNK -0.0588 16 C13 2.5730 -3.0440 -0.7650 C.3 1 UNK 0.0421 17 C14 3.6650 -4.0670 -0.4640 C.3 1 UNK -0.0552 18 H 1.1931 2.0515 1.2955 H 1 UNK 0.0385 19 H1 0.5908 0.7301 -1.3382 H 1 UNK 0.0278 20 H2 -0.5178 0.9653 0.0088 H 1 UNK 0.0278 21 H3 -0.7181 2.5591 -1.9024 H 1 UNK 0.0341 22 H4 1.0131 4.3142 -2.1858 H 1 UNK 0.0575 23 H5 3.1730 3.7957 -1.5222 H 1 UNK 0.0617 24 H6 4.7195 2.3957 -0.4068 H 1 UNK 0.0578 25 H7 5.0636 1.2443 1.7664 H 1 UNK 0.0342 26 H8 3.0637 0.8617 2.7009 H 1 UNK 0.0307 27 H9 3.5180 -0.7689 2.1623 H 1 UNK 0.0307 28 H10 1.1678 -0.2156 1.7294 H 1 UNK 0.0740 29 H11 -0.2555 3.8732 0.7480 H 1 UNK 0.0235 30 H12 -1.7370 3.1086 0.2249 H 1 UNK 0.0235 31 H13 -1.1607 4.5442 -0.5875 H 1 UNK 0.0235 32 H14 4.5498 -0.7572 -0.4205 H 1 UNK 0.0235 33 H15 5.5254 -1.0328 1.0027 H 1 UNK 0.0235 34 H16 6.0313 0.1400 -0.1896 H 1 UNK 0.0235 35 H17 1.6470 -3.5473 -0.9499 H 1 UNK 0.0375 36 H18 2.8324 -2.4726 -1.6317 H 1 UNK 0.0375 37 H19 3.3951 -4.6319 0.4037 H 1 UNK 0.0235 38 H20 4.5899 -3.5594 -0.2856 H 1 UNK 0.0235 39 H21 3.7755 -4.7268 -1.2990 H 1 UNK 0.0235 @BOND 1 7 8 2 2 7 6 1 3 8 9 1 4 6 5 1 5 6 14 1 6 16 17 1 7 16 2 1 8 5 4 1 9 9 10 2 10 9 4 1 11 1 2 1 12 1 13 1 13 10 11 1 14 15 11 1 15 2 3 2 16 4 13 1 17 11 12 1 18 13 12 1 19 4 18 1 20 5 19 1 21 5 20 1 22 6 21 1 23 7 22 1 24 8 23 1 25 10 24 1 26 11 25 1 27 12 26 1 28 12 27 1 29 13 28 1 30 14 29 1 31 14 30 1 32 14 31 1 33 15 32 1 34 15 33 1 35 15 34 1 36 16 35 1 37 16 36 1 38 17 37 1 39 17 38 1 40 17 39 1 @MOLECULE FDBF00458 39 40 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.9930 0.4660 -0.9470 C.3 1 UNK -0.0650 2 C1 -0.8860 0.6400 0.0840 C.3 1 UNK -0.0519 3 O 2.0840 -0.8700 0.0290 O.3 1 UNK -0.4629 4 C2 2.4290 -2.1300 0.4400 C.2 1 UNK 0.2945 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 0.0243 7 C4 0.3210 1.3660 -0.5210 C.3 1 UNK -0.0251 8 C5 -0.0710 2.7670 -1.0760 C.3 1 UNK -0.0219 9 C6 1.1470 3.5270 -1.5320 C.2 1 UNK -0.0806 10 C7 2.3940 3.2390 -1.1370 C.2 1 UNK -0.0621 11 C8 2.7010 2.1800 -0.1920 C.2 1 UNK -0.0444 12 C9 3.9810 1.8650 0.0810 C.2 1 UNK -0.0775 13 C10 4.4120 0.7940 1.0470 C.3 1 UNK -0.0218 14 C11 3.2400 0.2200 1.8630 C.3 1 UNK -0.0091 15 C12 1.9410 0.1010 1.0610 C.3 1 UNK 0.1103 16 C13 -0.8660 3.6390 -0.0990 C.3 1 UNK -0.0587 17 C14 5.1880 -0.2960 0.3040 C.3 1 UNK -0.0588 18 H -2.8211 -0.0423 -0.4989 H 1 UNK 0.0230 19 H1 -1.6255 -0.1087 -1.7714 H 1 UNK 0.0230 20 H2 -2.3103 1.4267 -1.2952 H 1 UNK 0.0230 21 H3 -0.5765 -0.3238 0.4308 H 1 UNK 0.0266 22 H4 -1.2650 1.2269 0.8945 H 1 UNK 0.0266 23 H5 2.5380 -2.8514 -0.2898 H 1 UNK 0.1512 24 H6 1.1931 2.0515 1.2955 H 1 UNK 0.0388 25 H7 0.6485 0.7652 -1.3436 H 1 UNK 0.0313 26 H8 -0.7181 2.5591 -1.9024 H 1 UNK 0.0343 27 H9 1.0131 4.3142 -2.1858 H 1 UNK 0.0575 28 H10 3.1730 3.7957 -1.5222 H 1 UNK 0.0617 29 H11 4.7195 2.3957 -0.4068 H 1 UNK 0.0578 30 H12 5.0636 1.2443 1.7664 H 1 UNK 0.0342 31 H13 3.0637 0.8617 2.7009 H 1 UNK 0.0307 32 H14 3.5180 -0.7689 2.1623 H 1 UNK 0.0307 33 H15 1.1678 -0.2156 1.7294 H 1 UNK 0.0740 34 H16 -0.2555 3.8732 0.7480 H 1 UNK 0.0235 35 H17 -1.7370 3.1086 0.2249 H 1 UNK 0.0235 36 H18 -1.1607 4.5442 -0.5875 H 1 UNK 0.0235 37 H19 4.5498 -0.7572 -0.4205 H 1 UNK 0.0235 38 H20 5.5254 -1.0328 1.0027 H 1 UNK 0.0235 39 H21 6.0313 0.1400 -0.1896 H 1 UNK 0.0235 @BOND 1 9 10 2 2 9 8 1 3 10 11 1 4 8 7 1 5 8 16 1 6 1 2 1 7 7 2 1 8 7 6 1 9 11 12 2 10 11 6 1 11 3 4 1 12 3 15 1 13 12 13 1 14 17 13 1 15 4 5 2 16 6 15 1 17 13 14 1 18 15 14 1 19 1 18 1 20 1 19 1 21 1 20 1 22 2 21 1 23 2 22 1 24 4 23 1 25 6 24 1 26 7 25 1 27 8 26 1 28 9 27 1 29 10 28 1 30 12 29 1 31 13 30 1 32 14 31 1 33 14 32 1 34 15 33 1 35 16 34 1 36 16 35 1 37 16 36 1 38 17 37 1 39 17 38 1 40 17 39 1 @MOLECULE FDBF00459 42 43 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.8860 0.6400 0.0840 C.3 1 UNK -0.0612 2 O 2.0840 -0.8700 0.0290 O.3 1 UNK -0.4607 3 C1 2.4290 -2.1300 0.4400 C.2 1 UNK 0.3071 4 O1 2.6190 -2.4730 1.5990 O.2 1 UNK -0.2509 5 C2 1.5240 1.4650 0.4640 C.3 1 UNK 0.0241 6 C3 0.3210 1.3660 -0.5210 C.3 1 UNK -0.0277 7 C4 -0.0710 2.7670 -1.0760 C.3 1 UNK -0.0222 8 C5 1.1470 3.5270 -1.5320 C.2 1 UNK -0.0806 9 C6 2.3940 3.2390 -1.1370 C.2 1 UNK -0.0621 10 C7 2.7010 2.1800 -0.1920 C.2 1 UNK -0.0445 11 C8 3.9810 1.8650 0.0810 C.2 1 UNK -0.0775 12 C9 4.4120 0.7940 1.0470 C.3 1 UNK -0.0218 13 C10 3.2400 0.2200 1.8630 C.3 1 UNK -0.0090 14 C11 1.9410 0.1010 1.0610 C.3 1 UNK 0.1106 15 C12 -0.8660 3.6390 -0.0990 C.3 1 UNK -0.0587 16 C13 5.1880 -0.2960 0.3040 C.3 1 UNK -0.0588 17 C14 2.5730 -3.0440 -0.7650 C.3 1 UNK 0.0421 18 C15 3.6650 -4.0670 -0.4640 C.3 1 UNK -0.0552 19 H -1.6773 0.6030 -0.6353 H 1 UNK 0.0233 20 H1 -1.2193 1.1661 0.9541 H 1 UNK 0.0233 21 H2 -0.6039 -0.3558 0.3555 H 1 UNK 0.0233 22 H3 1.1931 2.0515 1.2955 H 1 UNK 0.0387 23 H4 0.6485 0.7652 -1.3436 H 1 UNK 0.0311 24 H5 -0.7181 2.5591 -1.9024 H 1 UNK 0.0343 25 H6 1.0131 4.3142 -2.1858 H 1 UNK 0.0575 26 H7 3.1730 3.7957 -1.5222 H 1 UNK 0.0617 27 H8 4.7195 2.3957 -0.4068 H 1 UNK 0.0578 28 H9 5.0636 1.2443 1.7664 H 1 UNK 0.0342 29 H10 3.0637 0.8617 2.7009 H 1 UNK 0.0307 30 H11 3.5180 -0.7689 2.1623 H 1 UNK 0.0307 31 H12 1.1678 -0.2156 1.7294 H 1 UNK 0.0740 32 H13 -0.2555 3.8732 0.7480 H 1 UNK 0.0235 33 H14 -1.7370 3.1086 0.2249 H 1 UNK 0.0235 34 H15 -1.1607 4.5442 -0.5875 H 1 UNK 0.0235 35 H16 4.5498 -0.7572 -0.4205 H 1 UNK 0.0235 36 H17 5.5254 -1.0328 1.0027 H 1 UNK 0.0235 37 H18 6.0313 0.1400 -0.1896 H 1 UNK 0.0235 38 H19 1.6470 -3.5473 -0.9499 H 1 UNK 0.0375 39 H20 2.8324 -2.4726 -1.6317 H 1 UNK 0.0375 40 H21 3.3951 -4.6319 0.4037 H 1 UNK 0.0235 41 H22 4.5899 -3.5594 -0.2856 H 1 UNK 0.0235 42 H23 3.7755 -4.7268 -1.2990 H 1 UNK 0.0235 @BOND 1 8 9 2 2 8 7 1 3 9 10 1 4 7 6 1 5 7 15 1 6 17 18 1 7 17 3 1 8 6 1 1 9 6 5 1 10 10 11 2 11 10 5 1 12 2 3 1 13 2 14 1 14 11 12 1 15 16 12 1 16 3 4 2 17 5 14 1 18 12 13 1 19 14 13 1 20 1 19 1 21 1 20 1 22 1 21 1 23 5 22 1 24 6 23 1 25 7 24 1 26 8 25 1 27 9 26 1 28 11 27 1 29 12 28 1 30 13 29 1 31 13 30 1 32 14 31 1 33 15 32 1 34 15 33 1 35 15 34 1 36 16 35 1 37 16 36 1 38 16 37 1 39 17 38 1 40 17 39 1 41 18 40 1 42 18 41 1 43 18 42 1 @MOLECULE FDBF00460 22 22 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.9930 0.4660 -0.9470 C.3 1 UNK -0.0184 2 C1 -0.8860 0.6400 0.0840 C.3 1 UNK -0.0619 3 O -3.6450 0.4840 0.7830 O.3 1 UNK -0.4612 4 C2 -3.1830 -0.2780 -0.3530 C.3 1 UNK 0.1052 5 C3 -4.2750 -0.4860 -1.3920 C.3 1 UNK 0.0109 6 C4 -5.4950 -1.0900 -0.7220 C.3 1 UNK 0.0686 7 C5 -5.9690 -0.1940 0.4050 C.3 1 UNK 0.0710 8 C6 -4.8820 0.3310 1.3110 C.2 1 UNK 0.3098 9 O1 -5.1380 0.7140 2.4510 O.2 1 UNK -0.2507 10 O2 -5.1940 -2.3790 -0.1950 O.3 1 UNK -0.3911 11 H -2.3148 1.4304 -1.2806 H 1 UNK 0.0298 12 H1 -1.6086 -0.1058 -1.7656 H 1 UNK 0.0298 13 H2 -1.2549 1.2107 0.9105 H 1 UNK 0.0231 14 H3 -0.0598 1.1525 -0.3628 H 1 UNK 0.0231 15 H4 -0.5654 -0.3209 0.4288 H 1 UNK 0.0231 16 H5 -2.8966 -1.2585 -0.0343 H 1 UNK 0.0734 17 H6 -4.5363 0.4549 -1.8294 H 1 UNK 0.0326 18 H7 -3.9218 -1.1461 -2.1565 H 1 UNK 0.0326 19 H8 -6.2655 -1.1826 -1.4587 H 1 UNK 0.0600 20 H9 -6.6578 -0.7523 1.0040 H 1 UNK 0.0403 21 H10 -6.4054 0.6640 -0.0622 H 1 UNK 0.0403 22 H11 -4.4957 -2.3000 0.4736 H 1 UNK 0.2098 @BOND 1 5 6 1 2 5 4 1 3 1 4 1 4 1 2 1 5 6 10 1 6 6 7 1 7 4 3 1 8 7 8 1 9 3 8 1 10 8 9 2 11 1 11 1 12 1 12 1 13 2 13 1 14 2 14 1 15 2 15 1 16 4 16 1 17 5 17 1 18 5 18 1 19 6 19 1 20 7 20 1 21 7 21 1 22 10 22 1 @MOLECULE FDBF00461 33 34 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.0840 -0.8700 0.0290 O.3 1 UNK -0.4629 2 C 2.4290 -2.1300 0.4400 C.2 1 UNK 0.2945 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 0.0215 5 C2 0.3210 1.3660 -0.5210 C.3 1 UNK -0.0368 6 C3 -0.0710 2.7670 -1.0760 C.3 1 UNK -0.0248 7 C4 1.1470 3.5270 -1.5320 C.2 1 UNK -0.0809 8 C5 2.3940 3.2390 -1.1370 C.2 1 UNK -0.0621 9 C6 2.7010 2.1800 -0.1920 C.2 1 UNK -0.0447 10 C7 3.9810 1.8650 0.0810 C.2 1 UNK -0.0775 11 C8 4.4120 0.7940 1.0470 C.3 1 UNK -0.0218 12 C9 3.2400 0.2200 1.8630 C.3 1 UNK -0.0091 13 C10 1.9410 0.1010 1.0610 C.3 1 UNK 0.1101 14 C11 -0.8660 3.6390 -0.0990 C.3 1 UNK -0.0589 15 C12 5.1880 -0.2960 0.3040 C.3 1 UNK -0.0588 16 H 2.5380 -2.8514 -0.2898 H 1 UNK 0.1512 17 H1 1.1931 2.0515 1.2955 H 1 UNK 0.0385 18 H2 -0.5182 0.9477 -0.0056 H 1 UNK 0.0278 19 H3 0.6076 0.7445 -1.3435 H 1 UNK 0.0278 20 H4 -0.7181 2.5591 -1.9024 H 1 UNK 0.0341 21 H5 1.0131 4.3142 -2.1858 H 1 UNK 0.0575 22 H6 3.1730 3.7957 -1.5222 H 1 UNK 0.0617 23 H7 4.7195 2.3957 -0.4068 H 1 UNK 0.0578 24 H8 5.0636 1.2443 1.7664 H 1 UNK 0.0342 25 H9 3.0637 0.8617 2.7009 H 1 UNK 0.0307 26 H10 3.5180 -0.7689 2.1623 H 1 UNK 0.0307 27 H11 1.1678 -0.2156 1.7294 H 1 UNK 0.0740 28 H12 -0.2555 3.8732 0.7480 H 1 UNK 0.0235 29 H13 -1.7370 3.1086 0.2249 H 1 UNK 0.0235 30 H14 -1.1607 4.5442 -0.5875 H 1 UNK 0.0235 31 H15 4.5498 -0.7572 -0.4205 H 1 UNK 0.0235 32 H16 5.5254 -1.0328 1.0027 H 1 UNK 0.0235 33 H17 6.0313 0.1400 -0.1896 H 1 UNK 0.0235 @BOND 1 1 13 1 2 1 2 1 3 2 3 2 4 4 5 1 5 4 13 1 6 4 9 1 7 5 6 1 8 6 7 1 9 6 14 1 10 7 8 2 11 8 9 1 12 9 10 2 13 10 11 1 14 11 12 1 15 11 15 1 16 12 13 1 17 2 16 1 18 4 17 1 19 5 18 1 20 5 19 1 21 6 20 1 22 7 21 1 23 8 22 1 24 10 23 1 25 11 24 1 26 12 25 1 27 12 26 1 28 13 27 1 29 14 28 1 30 14 29 1 31 14 30 1 32 15 31 1 33 15 32 1 34 15 33 1 @MOLECULE FDBF00462 16 16 0 0 0 SMALL GASTEIGER @ATOM 1 O -3.6450 0.4840 0.7830 O.3 1 UNK -0.4645 2 C -3.1830 -0.2780 -0.3530 C.3 1 UNK 0.0948 3 C1 -4.2750 -0.4860 -1.3920 C.3 1 UNK 0.0081 4 C2 -5.4950 -1.0900 -0.7220 C.3 1 UNK 0.0684 5 C3 -5.9690 -0.1940 0.4050 C.3 1 UNK 0.0710 6 C4 -4.8820 0.3310 1.3110 C.2 1 UNK 0.3096 7 O1 -5.1380 0.7140 2.4510 O.2 1 UNK -0.2508 8 O2 -5.1940 -2.3790 -0.1950 O.3 1 UNK -0.3911 9 H -2.8462 -1.2345 -0.0117 H 1 UNK 0.0698 10 H1 -2.3912 0.2728 -0.8163 H 1 UNK 0.0698 11 H2 -3.9215 -1.1479 -2.1547 H 1 UNK 0.0323 12 H3 -4.5356 0.4540 -1.8317 H 1 UNK 0.0323 13 H4 -6.2655 -1.1826 -1.4587 H 1 UNK 0.0600 14 H5 -6.6578 -0.7523 1.0040 H 1 UNK 0.0403 15 H6 -6.4054 0.6640 -0.0622 H 1 UNK 0.0403 16 H7 -4.4957 -2.3000 0.4736 H 1 UNK 0.2098 @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 6 7 2 9 2 9 1 10 2 10 1 11 3 11 1 12 3 12 1 13 4 13 1 14 5 14 1 15 5 15 1 16 8 16 1 @MOLECULE FDBF00463 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 Cl -1.9370 -1.8720 0.2900 Cl 1 UNK -0.0792 2 C -1.7420 -0.2790 -0.4720 C.3 1 UNK 0.2333 3 F -2.7500 0.5310 -0.0510 F 1 UNK -0.2224 4 F1 -0.3320 1.5740 -0.6930 F 1 UNK -0.2047 5 C1 -0.4220 0.3580 -0.0970 C.3 1 UNK 0.2834 6 F2 -0.3490 0.5510 1.2410 F 1 UNK -0.2047 7 H -1.7652 -0.4082 -1.5339 H 1 UNK 0.0882 8 H1 0.3681 -0.2905 -0.4134 H 1 UNK 0.1062 @BOND 1 4 5 1 2 2 5 1 3 2 3 1 4 2 1 1 5 5 6 1 6 2 7 1 7 5 8 1 @MOLECULE FDBF00464 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 F 2.8900 -0.7260 -0.6380 F 1 UNK -0.1782 2 C 1.9280 0.1240 -0.1990 C.3 1 UNK 0.3506 3 F1 2.0400 0.1800 1.1500 F 1 UNK -0.1782 4 O 0.6720 -0.4410 -0.5310 O.3 1 UNK -0.2610 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 0.3506 7 F3 -0.3490 0.5510 1.2410 F 1 UNK -0.1782 8 H 2.0219 1.0978 -0.6323 H 1 UNK 0.1362 9 H1 -1.3386 -0.1335 -0.3486 H 1 UNK 0.1362 @BOND 1 5 6 1 2 1 2 1 3 4 2 1 4 4 6 1 5 2 3 1 6 6 7 1 7 2 8 1 8 6 9 1 @MOLECULE FDBF00465 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.6720 -0.4410 -0.5310 O.3 1 UNK -0.3329 2 Cl -1.9370 -1.8720 0.2900 Cl 1 UNK -0.0763 3 C -1.7420 -0.2790 -0.4720 C.3 1 UNK 0.2631 4 F -2.7500 0.5310 -0.0510 F 1 UNK -0.2191 5 F1 -0.3320 1.5740 -0.6930 F 1 UNK -0.1708 6 C1 -0.4220 0.3580 -0.0970 C.3 1 UNK 0.3996 7 F2 -0.3490 0.5510 1.2410 F 1 UNK -0.1708 8 H 0.6138 -0.5755 -1.4899 H 1 UNK 0.2158 9 H1 -1.7652 -0.4082 -1.5339 H 1 UNK 0.0914 @BOND 1 5 6 1 2 1 6 1 3 3 6 1 4 3 4 1 5 3 2 1 6 6 7 1 7 1 8 1 8 3 9 1 @MOLECULE FDBF00466 5 4 0 0 0 SMALL GASTEIGER @ATOM 1 Cl -1.9370 -1.8720 0.2900 Cl 1 UNK -0.0890 2 C -1.7420 -0.2790 -0.4720 C.3 1 UNK 0.1636 3 F -2.7500 0.5310 -0.0510 F 1 UNK -0.2320 4 H -1.7828 -0.3814 -1.5363 H 1 UNK 0.0787 5 H1 -0.7970 0.1426 -0.1997 H 1 UNK 0.0787 @BOND 1 1 2 1 2 2 3 1 3 2 4 1 4 2 5 1 @MOLECULE FDBF00467 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C -5.2530 -1.9250 -0.2220 C.3 1 UNK 0.0336 2 N -5.3150 -0.7120 -0.9970 N.ar 1 UNK -0.2351 3 N1 -6.4660 -0.3290 -1.5660 N.ar 1 UNK -0.0444 4 N2 -6.1800 0.8050 -2.1920 N.ar 1 UNK -0.0233 5 N3 -4.8560 1.1420 -2.0230 N.ar 1 UNK -0.1169 6 C1 -4.3860 0.1940 -1.2960 C.ar 1 UNK 0.1377 7 H -6.2169 -2.3894 -0.2087 H 1 UNK 0.0474 8 H1 -4.9547 -1.6937 0.7792 H 1 UNK 0.0474 9 H2 -4.5414 -2.5927 -0.6610 H 1 UNK 0.0474 10 H3 -3.4048 0.1404 -0.9808 H 1 UNK 0.1063 @BOND 1 4 5 ar 2 4 3 ar 3 5 6 ar 4 3 2 ar 5 6 2 ar 6 2 1 1 7 1 7 1 8 1 8 1 9 1 9 1 10 6 10 1 @MOLECULE FDBF00468 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 C -5.5620 -1.6780 1.2510 C.3 1 UNK -0.0454 2 C1 -5.2530 -1.9250 -0.2220 C.3 1 UNK 0.0421 3 N -5.3150 -0.7120 -0.9970 N.ar 1 UNK -0.2323 4 N1 -6.4660 -0.3290 -1.5660 N.ar 1 UNK -0.0441 5 N2 -6.1800 0.8050 -2.1920 N.ar 1 UNK -0.0233 6 N3 -4.8560 1.1420 -2.0230 N.ar 1 UNK -0.1169 7 C2 -4.3860 0.1940 -1.2960 C.ar 1 UNK 0.1380 8 H -5.5049 -2.6022 1.7872 H 1 UNK 0.0247 9 H1 -6.5471 -1.2711 1.3454 H 1 UNK 0.0247 10 H2 -4.8508 -0.9874 1.6537 H 1 UNK 0.0247 11 H3 -4.2692 -2.3376 -0.3042 H 1 UNK 0.0507 12 H4 -5.9890 -2.6003 -0.6055 H 1 UNK 0.0507 13 H5 -3.4048 0.1404 -0.9808 H 1 UNK 0.1063 @BOND 1 5 6 ar 2 5 4 ar 3 6 7 ar 4 4 3 ar 5 7 3 ar 6 3 2 1 7 2 1 1 8 1 8 1 9 1 9 1 10 1 10 1 11 2 11 1 12 2 12 1 13 7 13 1 @MOLECULE FDBF00470 23 22 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.5660 0.1010 0.2150 C.3 1 UNK -0.0465 2 C1 -2.8130 0.8780 -1.0780 C.3 1 UNK -0.0627 3 C2 -2.1460 1.0680 1.3260 C.3 1 UNK -0.0627 4 C3 -1.4920 -0.9940 0.0490 C.3 1 UNK -0.0459 5 C4 -0.0980 -0.5180 -0.4270 C.3 1 UNK -0.0124 6 N 1.0240 -2.5700 0.4460 N.4 1 UNK 0.2185 7 C5 0.7600 -1.7650 -0.7420 C.3 1 UNK -0.0354 8 H -3.4828 -0.3863 0.4736 H 1 UNK 0.0296 9 H1 -1.9145 1.3808 -1.3692 H 1 UNK 0.0232 10 H2 -3.5888 1.5975 -0.9191 H 1 UNK 0.0232 11 H3 -3.1086 0.1996 -1.8509 H 1 UNK 0.0232 12 H4 -1.2289 1.5473 1.0538 H 1 UNK 0.0232 13 H5 -2.0079 0.5254 2.2378 H 1 UNK 0.0232 14 H6 -2.9078 1.8069 1.4625 H 1 UNK 0.0232 15 H7 -1.3667 -1.4746 0.9967 H 1 UNK 0.0270 16 H8 -1.8553 -1.6360 -0.7261 H 1 UNK 0.0270 17 H9 -0.2016 0.0815 -1.3072 H 1 UNK 0.0317 18 H10 0.3709 0.0689 0.3349 H 1 UNK 0.0317 19 H11 1.5910 -3.3783 0.1899 H 1 UNK 0.1994 20 H12 0.1405 -2.8871 0.8451 H 1 UNK 0.1994 21 H13 1.5251 -2.0073 1.1335 H 1 UNK 0.1994 22 H14 1.6936 -1.4449 -1.1552 H 1 UNK 0.0813 23 H15 0.2140 -2.3717 -1.4339 H 1 UNK 0.0813 @BOND 1 2 1 1 2 7 5 1 3 7 6 1 4 5 4 1 5 4 1 1 6 1 3 1 7 1 8 1 8 2 9 1 9 2 10 1 10 2 11 1 11 3 12 1 12 3 13 1 13 3 14 1 14 4 15 1 15 4 16 1 16 5 17 1 17 5 18 1 18 6 19 1 19 6 20 1 20 6 21 1 21 7 22 1 22 7 23 1 @MOLECULE FDBF00471 24 25 0 0 0 SMALL GASTEIGER @ATOM 1 Cl -0.3450 4.4950 -1.1790 Cl 1 UNK -0.0835 2 C 0.3990 3.0610 -0.5890 C.ar 1 UNK 0.0417 3 C1 -0.2280 1.8290 -0.7490 C.ar 1 UNK -0.0330 4 C2 0.3710 0.6530 -0.2620 C.ar 1 UNK 0.0155 5 C3 1.6370 0.6970 0.3550 C.ar 1 UNK 0.0447 6 N 2.3240 -0.4770 0.8190 N.am 1 UNK -0.2701 7 C4 2.2220 -1.7380 0.2140 C.2 1 UNK 0.2709 8 O 2.7440 -2.7600 0.6710 O.2 1 UNK -0.2702 9 C5 1.4770 -1.7880 -1.1120 C.3 1 UNK 0.2242 10 N1 0.0670 -1.7320 -0.7640 N.2 1 UNK -0.2512 11 C6 -0.4210 -0.6060 -0.3700 C.2 1 UNK 0.0346 12 C7 2.2330 1.9620 0.5310 C.ar 1 UNK -0.0383 13 C8 1.6240 3.1280 0.0620 C.ar 1 UNK -0.0416 14 O1 1.8790 -2.9810 -1.7820 O.3 1 UNK -0.3636 15 C9 3.2360 -0.3330 1.9540 C.3 1 UNK 0.0084 16 H -1.1401 1.7776 -1.2290 H 1 UNK 0.0639 17 H1 1.6859 -0.9836 -1.7859 H 1 UNK 0.0952 18 H2 -1.4202 -0.5737 -0.1138 H 1 UNK 0.0833 19 H3 3.1406 2.0282 1.0178 H 1 UNK 0.0637 20 H4 2.0850 4.0410 0.1994 H 1 UNK 0.0633 21 H5 1.7097 -3.7458 -1.2099 H 1 UNK 0.2125 22 H6 3.2079 0.6762 2.3083 H 1 UNK 0.0433 23 H7 4.2314 -0.5748 1.6447 H 1 UNK 0.0433 24 H8 2.9357 -0.9951 2.7391 H 1 UNK 0.0433 @BOND 1 1 2 1 2 2 3 ar 3 2 13 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 6 15 1 11 7 8 2 12 7 9 1 13 9 14 1 14 9 10 1 15 10 11 2 16 12 13 ar 17 3 16 1 18 9 17 1 19 11 18 1 20 12 19 1 21 13 20 1 22 14 21 1 23 15 22 1 24 15 23 1 25 15 24 1 @MOLECULE FDBF00472 26 27 0 0 0 SMALL GASTEIGER @ATOM 1 Cl -2.8500 2.7700 0.1950 Cl 1 UNK -0.0835 2 C -1.7030 1.4890 0.0350 C.ar 1 UNK 0.0428 3 C1 -0.3440 1.8200 0.0180 C.ar 1 UNK -0.0206 4 C2 0.6480 0.8350 -0.1130 C.ar 1 UNK 0.0564 5 N 1.9820 1.2200 -0.0770 N.pl3 1 UNK -0.3248 6 C3 3.0790 0.2730 -0.2100 C.3 1 UNK 0.1074 7 N1 2.7680 -1.0680 0.4020 N.3 1 UNK -0.1583 8 S 1.3930 -1.8020 -0.3690 S.O2 1 UNK 0.0640 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 0.1264 12 C5 -1.1420 -0.8430 -0.1900 C.ar 1 UNK -0.0321 13 C6 -2.1000 0.1590 -0.0680 C.ar 1 UNK -0.0414 14 C7 2.7600 -1.0710 1.8950 C.3 1 UNK 0.0110 15 Cl1 4.7820 2.3560 -0.5200 Cl 1 UNK -0.1221 16 C8 4.3600 0.8760 0.3590 C.3 1 UNK 0.0559 17 H -0.0644 2.8097 0.1036 H 1 UNK 0.0651 18 H1 2.1944 2.1737 0.0436 H 1 UNK 0.1477 19 H2 3.2237 0.0863 -1.2536 H 1 UNK 0.0696 20 H3 -1.4284 -1.8317 -0.2642 H 1 UNK 0.0638 21 H4 -3.1030 -0.0837 -0.0539 H 1 UNK 0.0633 22 H5 2.5323 -2.0549 2.2485 H 1 UNK 0.0409 23 H6 2.0195 -0.3845 2.2491 H 1 UNK 0.0409 24 H7 3.7225 -0.7757 2.2574 H 1 UNK 0.0409 25 H8 4.2123 1.1088 1.3929 H 1 UNK 0.0462 26 H9 5.1558 0.1684 0.2542 H 1 UNK 0.0462 @BOND 1 10 8 2 2 15 16 1 3 8 11 1 4 8 7 1 5 8 9 2 6 11 12 ar 7 11 4 ar 8 6 5 1 9 6 16 1 10 6 7 1 11 12 13 ar 12 4 5 1 13 4 3 ar 14 13 2 ar 15 3 2 ar 16 2 1 1 17 7 14 1 18 3 17 1 19 5 18 1 20 6 19 1 21 12 20 1 22 13 21 1 23 14 22 1 24 14 23 1 25 14 24 1 26 16 25 1 27 16 26 1 @MOLECULE FDBF00473 23 24 0 0 0 SMALL GASTEIGER @ATOM 1 Cl -2.8500 2.7700 0.1950 Cl 1 UNK -0.0835 2 C -1.7030 1.4890 0.0350 C.ar 1 UNK 0.0428 3 C1 -0.3440 1.8200 0.0180 C.ar 1 UNK -0.0206 4 C2 0.6480 0.8350 -0.1130 C.ar 1 UNK 0.0562 5 N 1.9820 1.2200 -0.0770 N.pl3 1 UNK -0.3282 6 C3 3.0790 0.2730 -0.2100 C.3 1 UNK 0.0825 7 N1 2.7680 -1.0680 0.4020 N.3 1 UNK -0.1624 8 S 1.3930 -1.8020 -0.3690 S.O2 1 UNK 0.0637 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 0.1263 12 C5 -1.1420 -0.8430 -0.1900 C.ar 1 UNK -0.0321 13 C6 -2.1000 0.1590 -0.0680 C.ar 1 UNK -0.0414 14 C7 2.7600 -1.0710 1.8950 C.3 1 UNK 0.0107 15 H -0.0644 2.8097 0.1036 H 1 UNK 0.0651 16 H1 2.1944 2.1737 0.0436 H 1 UNK 0.1474 17 H2 3.9420 0.6787 0.2753 H 1 UNK 0.0647 18 H3 3.2479 0.1194 -1.2554 H 1 UNK 0.0647 19 H4 -1.4284 -1.8317 -0.2642 H 1 UNK 0.0638 20 H5 -3.1030 -0.0837 -0.0539 H 1 UNK 0.0633 21 H6 3.6482 -0.5970 2.2574 H 1 UNK 0.0408 22 H7 2.7242 -2.0799 2.2495 H 1 UNK 0.0408 23 H8 1.9019 -0.5382 2.2481 H 1 UNK 0.0408 @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 7 14 1 11 8 9 2 12 8 10 2 13 8 11 1 14 11 12 ar 15 12 13 ar 16 3 15 1 17 5 16 1 18 6 17 1 19 6 18 1 20 12 19 1 21 13 20 1 22 14 21 1 23 14 22 1 24 14 23 1 @MOLECULE FDBF00474 19 19 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.8410 -0.1810 0.7870 C.3 1 UNK -0.0337 2 O 2.5830 -0.1580 -0.8460 O.3 1 UNK -0.3663 3 C1 2.2570 -0.6390 0.4630 C.3 1 UNK 0.0957 4 C2 2.3630 -2.1660 0.4960 C.3 1 UNK -0.0070 5 N 3.7120 -2.5870 0.1120 N.4 1 UNK 0.2304 6 C3 4.0520 -2.0530 -1.2070 C.3 1 UNK -0.0096 7 C4 3.9110 -0.5360 -1.2140 C.3 1 UNK 0.0880 8 H 0.7961 0.8876 0.7568 H 1 UNK 0.0256 9 H1 0.5708 -0.5219 1.7646 H 1 UNK 0.0256 10 H2 0.1613 -0.5870 0.0672 H 1 UNK 0.0256 11 H3 2.9366 -0.2515 1.1930 H 1 UNK 0.0647 12 H4 2.1524 -2.5137 1.4858 H 1 UNK 0.0839 13 H5 1.6580 -2.5802 -0.1941 H 1 UNK 0.0839 14 H6 4.3815 -2.2399 0.7988 H 1 UNK 0.2015 15 H7 3.7453 -3.6059 0.0771 H 1 UNK 0.2015 16 H8 5.0619 -2.3150 -1.4446 H 1 UNK 0.0836 17 H9 3.3856 -2.4685 -1.9338 H 1 UNK 0.0836 18 H10 4.1237 -0.1666 -2.1954 H 1 UNK 0.0613 19 H11 4.5988 -0.1200 -0.5078 H 1 UNK 0.0613 @BOND 1 7 6 1 2 7 2 1 3 6 5 1 4 2 3 1 5 5 4 1 6 3 4 1 7 3 1 1 8 1 8 1 9 1 9 1 10 1 10 1 11 3 11 1 12 4 12 1 13 4 13 1 14 5 14 1 15 5 15 1 16 6 16 1 17 6 17 1 18 7 18 1 19 7 19 1 @MOLECULE FDBF00475 29 30 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.6990 1.3220 0.7140 C.ar 1 UNK -0.0447 2 C1 0.9300 2.0800 1.8500 C.ar 1 UNK -0.0585 3 C2 0.7990 3.4680 1.7830 C.ar 1 UNK -0.0615 4 C3 0.4390 4.0770 0.5810 C.ar 1 UNK -0.0617 5 C4 0.2090 3.2990 -0.5540 C.ar 1 UNK -0.0615 6 C5 0.3400 1.9120 -0.4870 C.ar 1 UNK -0.0585 7 C6 0.8410 -0.1810 0.7870 C.3 1 UNK 0.0037 8 O 2.5830 -0.1580 -0.8460 O.3 1 UNK -0.3657 9 C7 2.2570 -0.6390 0.4630 C.3 1 UNK 0.1024 10 C8 2.3630 -2.1660 0.4960 C.3 1 UNK -0.0064 11 N 3.7120 -2.5870 0.1120 N.4 1 UNK 0.2304 12 C9 4.0520 -2.0530 -1.2070 C.3 1 UNK -0.0096 13 C10 3.9110 -0.5360 -1.2140 C.3 1 UNK 0.0881 14 H 1.1961 1.6234 2.7364 H 1 UNK 0.0620 15 H1 0.9685 4.0435 2.6227 H 1 UNK 0.0618 16 H2 0.3427 5.1033 0.5312 H 1 UNK 0.0618 17 H3 -0.0581 3.7497 -1.4431 H 1 UNK 0.0618 18 H4 0.1713 1.3313 -1.3233 H 1 UNK 0.0620 19 H5 0.5920 -0.5035 1.7764 H 1 UNK 0.0340 20 H6 0.1818 -0.6099 0.0615 H 1 UNK 0.0340 21 H7 2.9366 -0.2515 1.1930 H 1 UNK 0.0653 22 H8 2.1524 -2.5137 1.4858 H 1 UNK 0.0839 23 H9 1.6580 -2.5802 -0.1941 H 1 UNK 0.0839 24 H10 4.3815 -2.2399 0.7988 H 1 UNK 0.2015 25 H11 3.7453 -3.6059 0.0771 H 1 UNK 0.2015 26 H12 5.0619 -2.3150 -1.4446 H 1 UNK 0.0836 27 H13 3.3856 -2.4685 -1.9338 H 1 UNK 0.0836 28 H14 4.1237 -0.1666 -2.1954 H 1 UNK 0.0613 29 H15 4.5988 -0.1200 -0.5078 H 1 UNK 0.0613 @BOND 1 13 12 1 2 13 8 1 3 12 11 1 4 8 9 1 5 5 6 ar 6 5 4 ar 7 6 1 ar 8 11 10 1 9 9 10 1 10 9 7 1 11 4 3 ar 12 1 7 1 13 1 2 ar 14 3 2 ar 15 2 14 1 16 3 15 1 17 4 16 1 18 5 17 1 19 6 18 1 20 7 19 1 21 7 20 1 22 9 21 1 23 10 22 1 24 10 23 1 25 11 24 1 26 11 25 1 27 12 26 1 28 12 27 1 29 13 28 1 30 13 29 1 @MOLECULE FDBF00476 20 20 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.8410 -0.1810 0.7870 C.3 1 UNK 0.0754 2 O -0.0780 -0.7830 -0.1230 O.3 1 UNK -0.3923 3 O1 2.5830 -0.1580 -0.8460 O.3 1 UNK -0.3638 4 C1 2.2570 -0.6390 0.4630 C.3 1 UNK 0.1213 5 C2 2.3630 -2.1660 0.4960 C.3 1 UNK -0.0045 6 N 3.7120 -2.5870 0.1120 N.4 1 UNK 0.2305 7 C3 4.0520 -2.0530 -1.2070 C.3 1 UNK -0.0096 8 C4 3.9110 -0.5360 -1.2140 C.3 1 UNK 0.0881 9 H 0.5933 -0.4708 1.7868 H 1 UNK 0.0585 10 H1 0.7832 0.8837 0.6973 H 1 UNK 0.0585 11 H2 -0.0269 -1.7483 -0.0429 H 1 UNK 0.2095 12 H3 2.9366 -0.2515 1.1930 H 1 UNK 0.0673 13 H4 2.1524 -2.5137 1.4858 H 1 UNK 0.0840 14 H5 1.6580 -2.5802 -0.1941 H 1 UNK 0.0840 15 H6 4.3815 -2.2399 0.7988 H 1 UNK 0.2015 16 H7 3.7453 -3.6059 0.0771 H 1 UNK 0.2015 17 H8 5.0619 -2.3150 -1.4446 H 1 UNK 0.0836 18 H9 3.3856 -2.4685 -1.9338 H 1 UNK 0.0836 19 H10 4.1237 -0.1666 -2.1954 H 1 UNK 0.0613 20 H11 4.5988 -0.1200 -0.5078 H 1 UNK 0.0613 @BOND 1 8 7 1 2 8 3 1 3 7 6 1 4 3 4 1 5 2 1 1 6 6 5 1 7 4 5 1 8 4 1 1 9 1 9 1 10 1 10 1 11 2 11 1 12 4 12 1 13 5 13 1 14 5 14 1 15 6 15 1 16 6 16 1 17 7 17 1 18 7 18 1 19 8 19 1 20 8 20 1 @MOLECULE FDBF00477 17 17 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.3300 -1.0500 0.3570 C.ar 1 UNK 0.1613 2 C1 -2.4490 -0.4680 -0.2330 C.ar 1 UNK 0.1584 3 C2 -3.7210 -0.7480 0.2670 C.ar 1 UNK -0.0165 4 C3 -3.8690 -1.6080 1.3550 C.ar 1 UNK -0.0581 5 C4 -2.7450 -2.1890 1.9430 C.ar 1 UNK -0.0581 6 C5 -1.4730 -1.9090 1.4430 C.ar 1 UNK -0.0163 7 C6 0.8410 -0.1810 0.7870 C.3 1 UNK 0.0790 8 O -2.3170 0.3730 -1.2960 O.3 1 UNK -0.5033 9 O1 -0.0780 -0.7830 -0.1230 O.3 1 UNK -0.4915 10 H -4.5525 -0.3187 -0.1682 H 1 UNK 0.0655 11 H1 -4.8099 -1.8146 1.7251 H 1 UNK 0.0619 12 H2 -2.8545 -2.8258 2.7477 H 1 UNK 0.0619 13 H3 -0.6405 -2.3375 1.8770 H 1 UNK 0.0655 14 H4 1.7783 -0.0236 0.2955 H 1 UNK 0.0660 15 H5 0.9836 -0.8259 1.6288 H 1 UNK 0.0660 16 H6 0.4504 0.7581 1.1193 H 1 UNK 0.0660 17 H7 -3.0769 0.7590 -1.6852 H 1 UNK 0.2923 @BOND 1 8 2 1 2 2 3 ar 3 2 1 ar 4 9 1 1 5 9 7 1 6 3 4 ar 7 1 6 ar 8 4 5 ar 9 6 5 ar 10 3 10 1 11 4 11 1 12 5 12 1 13 6 13 1 14 7 14 1 15 7 15 1 16 7 16 1 17 8 17 1 @MOLECULE FDBF00478 20 20 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.9660 -0.0070 -2.5080 C.3 1 UNK 0.0870 2 C1 -2.1880 0.5500 -3.6810 C.3 1 UNK -0.0307 3 C2 -1.3300 -1.0500 0.3570 C.ar 1 UNK 0.1584 4 C3 -2.4490 -0.4680 -0.2330 C.ar 1 UNK 0.1617 5 C4 -3.7210 -0.7480 0.2670 C.ar 1 UNK -0.0163 6 C5 -3.8690 -1.6080 1.3550 C.ar 1 UNK -0.0581 7 C6 -2.7450 -2.1890 1.9430 C.ar 1 UNK -0.0581 8 C7 -1.4730 -1.9090 1.4430 C.ar 1 UNK -0.0165 9 O -2.3170 0.3730 -1.2960 O.3 1 UNK -0.4886 10 O1 -0.0780 -0.7830 -0.1230 O.3 1 UNK -0.5033 11 H -3.0020 -1.0742 -2.5760 H 1 UNK 0.0694 12 H1 -3.9634 0.3801 -2.5200 H 1 UNK 0.0694 13 H2 -1.1915 0.1605 -3.6653 H 1 UNK 0.0262 14 H3 -2.1549 1.6173 -3.6125 H 1 UNK 0.0262 15 H4 -2.6676 0.2659 -4.5943 H 1 UNK 0.0262 16 H5 -4.5525 -0.3187 -0.1682 H 1 UNK 0.0655 17 H6 -4.8099 -1.8146 1.7251 H 1 UNK 0.0619 18 H7 -2.8545 -2.8258 2.7477 H 1 UNK 0.0619 19 H8 -0.6405 -2.3375 1.8770 H 1 UNK 0.0655 20 H9 0.0306 -0.2063 -0.8535 H 1 UNK 0.2923 @BOND 1 2 1 1 2 1 9 1 3 9 4 1 4 4 5 ar 5 4 3 ar 6 10 3 1 7 5 6 ar 8 3 8 ar 9 6 7 ar 10 8 7 ar 11 1 11 1 12 1 12 1 13 2 13 1 14 2 14 1 15 2 15 1 16 5 16 1 17 6 17 1 18 7 18 1 19 8 19 1 20 10 20 1 @MOLECULE FDBF00479 30 31 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.3300 -1.0500 0.3570 C.ar 1 UNK 0.1206 2 C1 -2.4490 -0.4680 -0.2330 C.ar 1 UNK -0.0199 3 C2 -3.7210 -0.7480 0.2670 C.ar 1 UNK -0.0583 4 C3 -3.8690 -1.6080 1.3550 C.ar 1 UNK -0.0615 5 C4 -2.7450 -2.1890 1.9430 C.ar 1 UNK -0.0583 6 C5 -1.4730 -1.9090 1.4430 C.ar 1 UNK -0.0199 7 C6 0.8410 -0.1810 0.7870 C.3 1 UNK 0.1206 8 O -0.0780 -0.7830 -0.1230 O.3 1 UNK -0.4892 9 O1 2.5830 -0.1580 -0.8460 O.3 1 UNK -0.3627 10 C7 2.2570 -0.6390 0.4630 C.3 1 UNK 0.1321 11 C8 2.3630 -2.1660 0.4960 C.3 1 UNK -0.0034 12 N 3.7120 -2.5870 0.1120 N.4 1 UNK 0.2305 13 C9 4.0520 -2.0530 -1.2070 C.3 1 UNK -0.0096 14 C10 3.9110 -0.5360 -1.2140 C.3 1 UNK 0.0882 15 H -2.3377 0.1685 -1.0377 H 1 UNK 0.0654 16 H1 -4.5525 -0.3187 -0.1682 H 1 UNK 0.0619 17 H2 -4.8099 -1.8146 1.7251 H 1 UNK 0.0618 18 H3 -2.8545 -2.8258 2.7477 H 1 UNK 0.0619 19 H4 -0.6405 -2.3375 1.8770 H 1 UNK 0.0654 20 H5 0.5933 -0.4708 1.7868 H 1 UNK 0.0725 21 H6 0.7832 0.8837 0.6973 H 1 UNK 0.0725 22 H7 2.9366 -0.2515 1.1930 H 1 UNK 0.0684 23 H8 2.1524 -2.5137 1.4858 H 1 UNK 0.0841 24 H9 1.6580 -2.5802 -0.1941 H 1 UNK 0.0841 25 H10 4.3815 -2.2399 0.7988 H 1 UNK 0.2015 26 H11 3.7453 -3.6059 0.0771 H 1 UNK 0.2015 27 H12 5.0619 -2.3150 -1.4446 H 1 UNK 0.0836 28 H13 3.3856 -2.4685 -1.9338 H 1 UNK 0.0836 29 H14 4.1237 -0.1666 -2.1954 H 1 UNK 0.0613 30 H15 4.5988 -0.1200 -0.5078 H 1 UNK 0.0613 @BOND 1 14 13 1 2 14 9 1 3 13 12 1 4 9 10 1 5 2 3 ar 6 2 1 ar 7 8 1 1 8 8 7 1 9 12 11 1 10 3 4 ar 11 1 6 ar 12 10 11 1 13 10 7 1 14 4 5 ar 15 6 5 ar 16 2 15 1 17 3 16 1 18 4 17 1 19 5 18 1 20 6 19 1 21 7 20 1 22 7 21 1 23 10 22 1 24 11 23 1 25 11 24 1 26 12 25 1 27 12 26 1 28 13 27 1 29 13 28 1 30 14 29 1 31 14 30 1 @MOLECULE FDBF00480 30 31 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.6990 1.3220 0.7140 C.ar 1 UNK -0.0165 2 C1 0.9300 2.0800 1.8500 C.ar 1 UNK -0.0560 3 C2 0.7990 3.4680 1.7830 C.ar 1 UNK -0.0614 4 C3 0.4390 4.0770 0.5810 C.ar 1 UNK -0.0617 5 C4 0.2090 3.2990 -0.5540 C.ar 1 UNK -0.0614 6 C5 0.3400 1.9120 -0.4870 C.ar 1 UNK -0.0560 7 C6 0.8410 -0.1810 0.7870 C.3 1 UNK 0.1112 8 O -0.0780 -0.7830 -0.1230 O.3 1 UNK -0.3844 9 O1 2.5830 -0.1580 -0.8460 O.3 1 UNK -0.3631 10 C7 2.2570 -0.6390 0.4630 C.3 1 UNK 0.1282 11 C8 2.3630 -2.1660 0.4960 C.3 1 UNK -0.0039 12 N 3.7120 -2.5870 0.1120 N.4 1 UNK 0.2305 13 C9 4.0520 -2.0530 -1.2070 C.3 1 UNK -0.0096 14 C10 3.9110 -0.5360 -1.2140 C.3 1 UNK 0.0882 15 H 1.1961 1.6234 2.7364 H 1 UNK 0.0621 16 H1 0.9685 4.0435 2.6227 H 1 UNK 0.0618 17 H2 0.3427 5.1033 0.5312 H 1 UNK 0.0618 18 H3 -0.0581 3.7497 -1.4431 H 1 UNK 0.0618 19 H4 0.1713 1.3313 -1.3233 H 1 UNK 0.0621 20 H5 0.6272 -0.4843 1.7906 H 1 UNK 0.0672 21 H6 0.1289 -0.4985 -1.0270 H 1 UNK 0.2103 22 H7 2.9366 -0.2515 1.1930 H 1 UNK 0.0679 23 H8 2.1524 -2.5137 1.4858 H 1 UNK 0.0840 24 H9 1.6580 -2.5802 -0.1941 H 1 UNK 0.0840 25 H10 4.3815 -2.2399 0.7988 H 1 UNK 0.2015 26 H11 3.7453 -3.6059 0.0771 H 1 UNK 0.2015 27 H12 5.0619 -2.3150 -1.4446 H 1 UNK 0.0836 28 H13 3.3856 -2.4685 -1.9338 H 1 UNK 0.0836 29 H14 4.1237 -0.1666 -2.1954 H 1 UNK 0.0613 30 H15 4.5988 -0.1200 -0.5078 H 1 UNK 0.0613 @BOND 1 14 13 1 2 14 9 1 3 13 12 1 4 9 10 1 5 5 6 ar 6 5 4 ar 7 6 1 ar 8 8 7 1 9 12 11 1 10 10 11 1 11 10 7 1 12 4 3 ar 13 1 7 1 14 1 2 ar 15 3 2 ar 16 2 15 1 17 3 16 1 18 4 17 1 19 5 18 1 20 6 19 1 21 7 20 1 22 8 21 1 23 10 22 1 24 11 23 1 25 11 24 1 26 12 25 1 27 12 26 1 28 13 27 1 29 13 28 1 30 14 29 1 31 14 30 1 @MOLECULE FDBF00481 23 23 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.9660 -0.0070 -2.5080 C.3 1 UNK 0.0870 2 C1 -2.1880 0.5500 -3.6810 C.3 1 UNK -0.0307 3 C2 -1.3300 -1.0500 0.3570 C.ar 1 UNK 0.1615 4 C3 -2.4490 -0.4680 -0.2330 C.ar 1 UNK 0.1619 5 C4 -3.7210 -0.7480 0.2670 C.ar 1 UNK -0.0163 6 C5 -3.8690 -1.6080 1.3550 C.ar 1 UNK -0.0581 7 C6 -2.7450 -2.1890 1.9430 C.ar 1 UNK -0.0581 8 C7 -1.4730 -1.9090 1.4430 C.ar 1 UNK -0.0163 9 C8 0.8410 -0.1810 0.7870 C.3 1 UNK 0.0790 10 O -2.3170 0.3730 -1.2960 O.3 1 UNK -0.4886 11 O1 -0.0780 -0.7830 -0.1230 O.3 1 UNK -0.4915 12 H -3.0020 -1.0742 -2.5760 H 1 UNK 0.0694 13 H1 -3.9634 0.3801 -2.5200 H 1 UNK 0.0694 14 H2 -1.1915 0.1605 -3.6653 H 1 UNK 0.0262 15 H3 -2.1549 1.6173 -3.6125 H 1 UNK 0.0262 16 H4 -2.6676 0.2659 -4.5943 H 1 UNK 0.0262 17 H5 -4.5525 -0.3187 -0.1682 H 1 UNK 0.0655 18 H6 -4.8099 -1.8146 1.7251 H 1 UNK 0.0619 19 H7 -2.8545 -2.8258 2.7477 H 1 UNK 0.0619 20 H8 -0.6405 -2.3375 1.8770 H 1 UNK 0.0655 21 H9 1.7783 -0.0236 0.2955 H 1 UNK 0.0660 22 H10 0.9836 -0.8259 1.6288 H 1 UNK 0.0660 23 H11 0.4504 0.7581 1.1193 H 1 UNK 0.0660 @BOND 1 2 1 1 2 1 10 1 3 10 4 1 4 4 5 ar 5 4 3 ar 6 11 3 1 7 11 9 1 8 5 6 ar 9 3 8 ar 10 6 7 ar 11 8 7 ar 12 1 12 1 13 1 13 1 14 2 14 1 15 2 15 1 16 2 16 1 17 5 17 1 18 6 18 1 19 7 19 1 20 8 20 1 21 9 21 1 22 9 22 1 23 9 23 1 @MOLECULE FDBF00482 31 32 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.3300 -1.0500 0.3570 C.ar 1 UNK 0.1618 2 C1 -2.4490 -0.4680 -0.2330 C.ar 1 UNK 0.1584 3 C2 -3.7210 -0.7480 0.2670 C.ar 1 UNK -0.0165 4 C3 -3.8690 -1.6080 1.3550 C.ar 1 UNK -0.0581 5 C4 -2.7450 -2.1890 1.9430 C.ar 1 UNK -0.0581 6 C5 -1.4730 -1.9090 1.4430 C.ar 1 UNK -0.0163 7 C6 0.8410 -0.1810 0.7870 C.3 1 UNK 0.1208 8 O -2.3170 0.3730 -1.2960 O.3 1 UNK -0.5033 9 O1 -0.0780 -0.7830 -0.1230 O.3 1 UNK -0.4855 10 O2 2.5830 -0.1580 -0.8460 O.3 1 UNK -0.3627 11 C7 2.2570 -0.6390 0.4630 C.3 1 UNK 0.1321 12 C8 2.3630 -2.1660 0.4960 C.3 1 UNK -0.0034 13 N 3.7120 -2.5870 0.1120 N.4 1 UNK 0.2305 14 C9 4.0520 -2.0530 -1.2070 C.3 1 UNK -0.0096 15 C10 3.9110 -0.5360 -1.2140 C.3 1 UNK 0.0882 16 H -4.5525 -0.3187 -0.1682 H 1 UNK 0.0655 17 H1 -4.8099 -1.8146 1.7251 H 1 UNK 0.0619 18 H2 -2.8545 -2.8258 2.7477 H 1 UNK 0.0619 19 H3 -0.6405 -2.3375 1.8770 H 1 UNK 0.0655 20 H4 0.5933 -0.4708 1.7868 H 1 UNK 0.0725 21 H5 0.7832 0.8837 0.6973 H 1 UNK 0.0725 22 H6 -3.0769 0.7590 -1.6852 H 1 UNK 0.2923 23 H7 2.9366 -0.2515 1.1930 H 1 UNK 0.0684 24 H8 2.1524 -2.5137 1.4858 H 1 UNK 0.0841 25 H9 1.6580 -2.5802 -0.1941 H 1 UNK 0.0841 26 H10 4.3815 -2.2399 0.7988 H 1 UNK 0.2015 27 H11 3.7453 -3.6059 0.0771 H 1 UNK 0.2015 28 H12 5.0619 -2.3150 -1.4446 H 1 UNK 0.0836 29 H13 3.3856 -2.4685 -1.9338 H 1 UNK 0.0836 30 H14 4.1237 -0.1666 -2.1954 H 1 UNK 0.0613 31 H15 4.5988 -0.1200 -0.5078 H 1 UNK 0.0613 @BOND 1 8 2 1 2 15 14 1 3 15 10 1 4 14 13 1 5 10 11 1 6 2 3 ar 7 2 1 ar 8 9 1 1 9 9 7 1 10 13 12 1 11 3 4 ar 12 1 6 ar 13 11 12 1 14 11 7 1 15 4 5 ar 16 6 5 ar 17 3 16 1 18 4 17 1 19 5 18 1 20 6 19 1 21 7 20 1 22 7 21 1 23 8 22 1 24 11 23 1 25 12 24 1 26 12 25 1 27 13 26 1 28 13 27 1 29 14 28 1 30 14 29 1 31 15 30 1 32 15 31 1 @MOLECULE FDBF00483 27 28 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.3300 -1.0500 0.3570 C.ar 1 UNK 0.1622 2 C1 -2.4490 -0.4680 -0.2330 C.ar 1 UNK 0.1585 3 C2 -3.7210 -0.7480 0.2670 C.ar 1 UNK -0.0165 4 C3 -3.8690 -1.6080 1.3550 C.ar 1 UNK -0.0581 5 C4 -2.7450 -2.1890 1.9430 C.ar 1 UNK -0.0581 6 C5 -1.4730 -1.9090 1.4430 C.ar 1 UNK -0.0163 7 C6 0.6990 1.3220 0.7140 C.ar 1 UNK -0.0104 8 C7 0.9300 2.0800 1.8500 C.ar 1 UNK -0.0554 9 C8 0.7990 3.4680 1.7830 C.ar 1 UNK -0.0614 10 C9 0.4390 4.0770 0.5810 C.ar 1 UNK -0.0617 11 C10 0.2090 3.2990 -0.5540 C.ar 1 UNK -0.0614 12 C11 0.3400 1.9120 -0.4870 C.ar 1 UNK -0.0554 13 C12 0.8410 -0.1810 0.7870 C.3 1 UNK 0.1148 14 O -2.3170 0.3730 -1.2960 O.3 1 UNK -0.5033 15 O1 -0.0780 -0.7830 -0.1230 O.3 1 UNK -0.4837 16 H -4.5525 -0.3187 -0.1682 H 1 UNK 0.0655 17 H1 -4.8099 -1.8146 1.7251 H 1 UNK 0.0619 18 H2 -2.8545 -2.8258 2.7477 H 1 UNK 0.0619 19 H3 -0.6405 -2.3375 1.8770 H 1 UNK 0.0655 20 H4 1.1961 1.6234 2.7364 H 1 UNK 0.0621 21 H5 0.9685 4.0435 2.6227 H 1 UNK 0.0618 22 H6 0.3427 5.1033 0.5312 H 1 UNK 0.0618 23 H7 -0.0581 3.7497 -1.4431 H 1 UNK 0.0618 24 H8 0.1713 1.3313 -1.3233 H 1 UNK 0.0621 25 H9 1.8400 -0.4594 0.5236 H 1 UNK 0.0748 26 H10 0.6324 -0.5142 1.7822 H 1 UNK 0.0748 27 H11 -3.0769 0.7590 -1.6852 H 1 UNK 0.2923 @BOND 1 14 2 1 2 11 12 ar 3 11 10 ar 4 12 7 ar 5 2 3 ar 6 2 1 ar 7 15 1 1 8 15 13 1 9 3 4 ar 10 1 6 ar 11 10 9 ar 12 7 13 1 13 7 8 ar 14 4 5 ar 15 6 5 ar 16 9 8 ar 17 3 16 1 18 4 17 1 19 5 18 1 20 6 19 1 21 8 20 1 22 9 21 1 23 10 22 1 24 11 23 1 25 12 24 1 26 13 25 1 27 13 26 1 28 14 27 1 @MOLECULE FDBF00484 16 16 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.5830 -0.1580 -0.8460 O.3 1 UNK -0.3693 2 C 2.2570 -0.6390 0.4630 C.3 1 UNK 0.0877 3 C1 2.3630 -2.1660 0.4960 C.3 1 UNK -0.0096 4 N 3.7120 -2.5870 0.1120 N.4 1 UNK 0.2302 5 C2 4.0520 -2.0530 -1.2070 C.3 1 UNK -0.0096 6 C3 3.9110 -0.5360 -1.2140 C.3 1 UNK 0.0877 7 H 1.2577 -0.3469 0.7101 H 1 UNK 0.0613 8 H1 2.9405 -0.2221 1.1728 H 1 UNK 0.0613 9 H2 1.6540 -2.5845 -0.1875 H 1 UNK 0.0836 10 H3 2.1592 -2.5091 1.4888 H 1 UNK 0.0836 11 H4 3.7516 -3.6058 0.0834 H 1 UNK 0.2015 12 H5 4.3791 -2.2315 0.7969 H 1 UNK 0.2015 13 H6 3.3932 -2.4724 -1.9384 H 1 UNK 0.0836 14 H7 5.0649 -2.3101 -1.4368 H 1 UNK 0.0836 15 H8 4.6039 -0.1142 -0.5162 H 1 UNK 0.0613 16 H9 4.1150 -0.1728 -2.1996 H 1 UNK 0.0613 @BOND 1 1 2 1 2 1 6 1 3 2 3 1 4 3 4 1 5 4 5 1 6 5 6 1 7 2 7 1 8 2 8 1 9 3 9 1 10 3 10 1 11 4 11 1 12 4 12 1 13 5 13 1 14 5 14 1 15 6 15 1 16 6 16 1 @MOLECULE FDBF00485 16 16 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 0.2771 3 N -1.6070 -1.7830 0.0000 N.am 1 UNK -0.1848 4 C1 -0.2540 -1.4950 0.0000 C.2 1 UNK 0.0127 5 C2 0.1530 -0.2050 -0.0000 C.3 1 UNK 0.0031 6 C3 -0.8580 0.8450 -0.0000 C.2 1 UNK -0.0562 7 C4 -2.1730 0.5860 -0.0000 C.2 1 UNK 0.1117 8 C5 0.6370 -2.7060 0.0010 C.3 1 UNK -0.0281 9 N1 -3.9080 2.4980 0.0000 N.1 1 UNK -0.1907 10 C6 -3.1280 1.6380 0.0000 C.1 1 UNK 0.1041 11 H 0.7544 -0.0639 -0.8737 H 1 UNK 0.0366 12 H1 0.6508 -0.0882 0.9399 H 1 UNK 0.0366 13 H2 -0.5482 1.8294 0.0000 H 1 UNK 0.0590 14 H3 0.0358 -3.5911 0.0007 H 1 UNK 0.0287 15 H4 1.2540 -2.6941 0.8751 H 1 UNK 0.0287 16 H5 1.2553 -2.6946 -0.8722 H 1 UNK 0.0287 @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 6 7 2 9 7 10 1 10 9 10 3 11 5 11 1 12 5 12 1 13 6 13 1 14 8 14 1 15 8 15 1 16 8 16 1 @MOLECULE FDBF00486 23 23 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.6830 -0.3490 0.0750 C.3 1 UNK 0.0124 2 O 3.0190 1.9220 -0.0530 O.2 1 UNK -0.2759 3 C1 2.6550 0.7540 0.1070 C.2 1 UNK 0.2126 4 N 1.3330 0.3680 0.3160 N.am 1 UNK -0.2987 5 C2 0.2740 1.3800 0.3570 C.3 1 UNK 0.0305 6 C3 -0.8760 1.0040 -0.5740 C.3 1 UNK 0.0303 7 N1 -1.3320 -0.3670 -0.3070 N.am 1 UNK -0.3010 8 C4 -0.2720 -1.3790 -0.3480 C.3 1 UNK 0.0303 9 C5 0.8780 -1.0030 0.5830 C.3 1 UNK 0.0305 10 C6 -2.6540 -0.7530 -0.0960 C.2 1 UNK 0.2026 11 O1 -3.0100 -1.9130 0.1270 O.2 1 UNK -0.2793 12 H 4.6526 0.0719 -0.0911 H 1 UNK 0.0323 13 H1 3.4499 -1.0310 -0.7159 H 1 UNK 0.0323 14 H2 3.6758 -0.8705 1.0093 H 1 UNK 0.0323 15 H3 -0.0968 1.4585 1.3576 H 1 UNK 0.0480 16 H4 0.6824 2.3151 0.0350 H 1 UNK 0.0480 17 H5 -1.6896 1.6814 -0.4189 H 1 UNK 0.0480 18 H6 -0.5330 1.0620 -1.5859 H 1 UNK 0.0480 19 H7 0.0989 -1.4572 -1.3486 H 1 UNK 0.0480 20 H8 -0.6802 -2.3142 -0.0259 H 1 UNK 0.0480 21 H9 1.6919 -1.6800 0.4276 H 1 UNK 0.0480 22 H10 0.5355 -1.0616 1.5950 H 1 UNK 0.0480 23 H11 -3.3818 -0.0220 -0.1283 H 1 UNK 0.1253 @BOND 1 6 7 1 2 6 5 1 3 8 7 1 4 8 9 1 5 7 10 am 6 10 11 2 7 2 3 2 8 1 3 1 9 3 4 am 10 4 5 1 11 4 9 1 12 1 12 1 13 1 13 1 14 1 14 1 15 5 15 1 16 5 16 1 17 6 17 1 18 6 18 1 19 8 19 1 20 8 20 1 21 9 21 1 22 9 22 1 23 10 23 1 @MOLECULE FDBF00487 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 Br 6.4110 -1.1880 -0.1110 Br 1 UNK -0.0920 2 C 5.0630 0.2190 -0.1590 C.3 1 UNK 0.0005 3 C1 3.6830 -0.3490 0.0750 C.3 1 UNK -0.0556 4 H 5.0880 0.6957 -1.1166 H 1 UNK 0.0379 5 H1 5.2780 0.9253 0.6155 H 1 UNK 0.0379 6 H2 3.4541 -1.0579 -0.6931 H 1 UNK 0.0238 7 H3 2.9634 0.4427 0.0556 H 1 UNK 0.0238 8 H4 3.6539 -0.8341 1.0282 H 1 UNK 0.0238 @BOND 1 2 1 1 2 2 3 1 3 2 4 1 4 2 5 1 5 3 6 1 6 3 7 1 7 3 8 1 @MOLECULE FDBF00488 26 26 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.6920 0.3400 -0.1460 C.3 1 UNK 0.0124 2 C1 3.6830 -0.3490 0.0750 C.3 1 UNK 0.0124 3 O 3.0190 1.9220 -0.0530 O.2 1 UNK -0.2759 4 C2 2.6550 0.7540 0.1070 C.2 1 UNK 0.2126 5 N 1.3330 0.3680 0.3160 N.am 1 UNK -0.2987 6 C3 0.2740 1.3800 0.3570 C.3 1 UNK 0.0305 7 C4 -0.8760 1.0040 -0.5740 C.3 1 UNK 0.0305 8 N1 -1.3320 -0.3670 -0.3070 N.am 1 UNK -0.2987 9 C5 -0.2720 -1.3790 -0.3480 C.3 1 UNK 0.0305 10 C6 0.8780 -1.0030 0.5830 C.3 1 UNK 0.0305 11 C7 -2.6540 -0.7530 -0.0960 C.2 1 UNK 0.2126 12 O1 -3.0100 -1.9130 0.1270 O.2 1 UNK -0.2759 13 H -3.2148 1.2761 -0.3481 H 1 UNK 0.0323 14 H1 -4.1989 0.3938 0.7948 H 1 UNK 0.0323 15 H2 -4.3988 0.1255 -0.9202 H 1 UNK 0.0323 16 H3 4.6526 0.0719 -0.0911 H 1 UNK 0.0323 17 H4 3.4499 -1.0310 -0.7159 H 1 UNK 0.0323 18 H5 3.6758 -0.8705 1.0093 H 1 UNK 0.0323 19 H6 -0.0968 1.4585 1.3576 H 1 UNK 0.0480 20 H7 0.6824 2.3151 0.0350 H 1 UNK 0.0480 21 H8 -1.6896 1.6814 -0.4189 H 1 UNK 0.0480 22 H9 -0.5330 1.0620 -1.5859 H 1 UNK 0.0480 23 H10 0.0989 -1.4572 -1.3486 H 1 UNK 0.0480 24 H11 -0.6802 -2.3142 -0.0259 H 1 UNK 0.0480 25 H12 1.6919 -1.6800 0.4276 H 1 UNK 0.0480 26 H13 0.5355 -1.0616 1.5950 H 1 UNK 0.0480 @BOND 1 7 8 1 2 7 6 1 3 9 8 1 4 9 10 1 5 8 11 am 6 1 11 1 7 11 12 2 8 3 4 2 9 2 4 1 10 4 5 am 11 5 6 1 12 5 10 1 13 1 13 1 14 1 14 1 15 1 15 1 16 2 16 1 17 2 17 1 18 2 18 1 19 6 19 1 20 6 20 1 21 7 21 1 22 7 22 1 23 9 23 1 24 9 24 1 25 10 25 1 26 10 26 1 @MOLECULE FDBF00489 20 20 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 0.2026 3 N 1.3330 0.3680 0.3160 N.am 1 UNK -0.3010 4 C1 0.2740 1.3800 0.3570 C.3 1 UNK 0.0303 5 C2 -0.8760 1.0040 -0.5740 C.3 1 UNK 0.0303 6 N1 -1.3320 -0.3670 -0.3070 N.am 1 UNK -0.3010 7 C3 -0.2720 -1.3790 -0.3480 C.3 1 UNK 0.0303 8 C4 0.8780 -1.0030 0.5830 C.3 1 UNK 0.0303 9 C5 -2.6540 -0.7530 -0.0960 C.2 1 UNK 0.2026 10 O1 -3.0100 -1.9130 0.1270 O.2 1 UNK -0.2793 11 H 3.3760 0.0159 0.0846 H 1 UNK 0.1253 12 H1 0.6782 2.3224 0.0514 H 1 UNK 0.0480 13 H2 -0.1019 1.4408 1.3570 H 1 UNK 0.0480 14 H3 -0.5434 1.0724 -1.5887 H 1 UNK 0.0480 15 H4 -1.6904 1.6770 -0.4046 H 1 UNK 0.0480 16 H5 0.0989 -1.4572 -1.3486 H 1 UNK 0.0480 17 H6 -0.6802 -2.3142 -0.0259 H 1 UNK 0.0480 18 H7 0.5457 -1.0718 1.5978 H 1 UNK 0.0480 19 H8 1.6927 -1.6757 0.4136 H 1 UNK 0.0480 20 H9 -3.3818 -0.0220 -0.1283 H 1 UNK 0.1253 @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 7 1 8 6 9 am 9 7 8 1 10 9 10 2 11 2 11 1 12 4 12 1 13 4 13 1 14 5 14 1 15 5 15 1 16 7 16 1 17 7 17 1 18 8 18 1 19 8 19 1 20 9 20 1 @MOLECULE FDBF00490 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 N 0.8130 2.0230 -0.8990 N.ar 1 UNK -0.3399 2 C -0.3030 2.6040 -0.4000 C.ar 1 UNK 0.0237 3 C1 0.1010 3.8750 -0.0670 C.ar 1 UNK 0.0454 4 N1 1.4290 4.0640 -0.3560 N.ar 1 UNK -0.2441 5 C2 1.8290 2.9170 -0.8600 C.ar 1 UNK 0.0956 6 C3 0.9070 0.6510 -1.4010 C.3 1 UNK 0.0127 7 H -1.2416 2.1883 -0.2939 H 1 UNK 0.0825 8 H1 -0.5141 4.5932 0.3463 H 1 UNK 0.0845 9 H2 2.7900 2.7240 -1.1830 H 1 UNK 0.1028 10 H3 1.9061 0.4604 -1.7332 H 1 UNK 0.0456 11 H4 0.2288 0.5231 -2.2187 H 1 UNK 0.0456 12 H5 0.6548 -0.0333 -0.6181 H 1 UNK 0.0456 @BOND 1 6 1 1 2 1 5 ar 3 1 2 ar 4 5 4 ar 5 2 3 ar 6 4 3 ar 7 2 7 1 8 3 8 1 9 5 9 1 10 6 10 1 11 6 11 1 12 6 12 1 @MOLECULE FDBF00491 18 18 0 0 0 SMALL GASTEIGER @ATOM 1 Cl 2.6800 -2.6040 -1.8560 Cl 1 UNK -0.0832 2 C 3.4240 -1.5850 -0.6770 C.ar 1 UNK 0.0468 3 C1 2.7040 -0.5850 -0.0220 C.ar 1 UNK -0.0130 4 C2 3.3340 0.2220 0.9260 C.ar 1 UNK -0.0545 5 C3 4.6840 0.0280 1.2190 C.ar 1 UNK -0.0430 6 C4 5.4040 -0.9720 0.5650 C.ar 1 UNK 0.0424 7 Cl1 7.0700 -1.2090 0.9260 Cl 1 UNK -0.0835 8 C5 4.7740 -1.7780 -0.3830 C.ar 1 UNK -0.0247 9 O -0.9200 -0.6710 0.0490 O.3 1 UNK -0.3147 10 N 0.3920 -0.9760 0.4260 N.4 1 UNK -0.1999 11 C6 1.2920 -0.3460 -0.2950 C.3 1 UNK 0.0477 12 H 2.8017 0.9618 1.4100 H 1 UNK 0.0622 13 H1 5.1504 0.6247 1.9201 H 1 UNK 0.0632 14 H2 5.3067 -2.5175 -0.8672 H 1 UNK 0.0647 15 H3 -1.5402 -1.1611 0.6112 H 1 UNK 0.2363 16 H4 0.5183 -0.7154 1.4040 H 1 UNK 0.1539 17 H5 1.1197 -0.6133 -1.3166 H 1 UNK 0.0497 18 H6 1.1506 0.6841 -0.0426 H 1 UNK 0.0497 @BOND 1 1 2 1 2 2 8 ar 3 2 3 ar 4 8 6 ar 5 11 3 1 6 11 10 1 7 3 4 ar 8 9 10 1 9 6 7 1 10 6 5 ar 11 4 5 ar 12 4 12 1 13 5 13 1 14 8 14 1 15 9 15 1 16 10 16 1 17 11 17 1 18 11 18 1 @MOLECULE FDBF00492 21 21 0 0 0 SMALL GASTEIGER @ATOM 1 Cl 2.6800 -2.6040 -1.8560 Cl 1 UNK -0.0832 2 C 3.4240 -1.5850 -0.6770 C.ar 1 UNK 0.0471 3 C1 2.7040 -0.5850 -0.0220 C.ar 1 UNK -0.0102 4 C2 3.3340 0.2220 0.9260 C.ar 1 UNK -0.0543 5 C3 4.6840 0.0280 1.2190 C.ar 1 UNK -0.0430 6 C4 5.4040 -0.9720 0.5650 C.ar 1 UNK 0.0424 7 Cl1 7.0700 -1.2090 0.9260 Cl 1 UNK -0.0835 8 C5 4.7740 -1.7780 -0.3830 C.ar 1 UNK -0.0247 9 O -0.9200 -0.6710 0.0490 O.3 1 UNK -0.3145 10 N 0.3920 -0.9760 0.4260 N.4 1 UNK -0.1970 11 C6 1.2920 -0.3460 -0.2950 C.3 1 UNK 0.0561 12 C7 0.9070 0.6510 -1.4010 C.3 1 UNK -0.0434 13 H 2.8017 0.9618 1.4100 H 1 UNK 0.0622 14 H1 5.1504 0.6247 1.9201 H 1 UNK 0.0632 15 H2 5.3067 -2.5175 -0.8672 H 1 UNK 0.0647 16 H3 -1.5402 -1.1611 0.6112 H 1 UNK 0.2363 17 H4 0.5183 -0.7154 1.4040 H 1 UNK 0.1542 18 H5 0.3450 -0.4845 -0.7735 H 1 UNK 0.0530 19 H6 1.6922 1.3673 -1.5246 H 1 UNK 0.0249 20 H7 0.0038 1.1555 -1.1278 H 1 UNK 0.0249 21 H8 0.7571 0.1239 -2.3200 H 1 UNK 0.0249 @BOND 1 1 2 1 2 12 11 1 3 2 8 ar 4 2 3 ar 5 8 6 ar 6 11 3 1 7 11 10 1 8 3 4 ar 9 9 10 1 10 6 7 1 11 6 5 ar 12 4 5 ar 13 4 13 1 14 5 14 1 15 8 15 1 16 9 16 1 17 10 17 1 18 11 18 1 19 12 19 1 20 12 20 1 21 12 21 1 @MOLECULE FDBF00493 18 18 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.5560 1.8970 0.3090 C.3 1 UNK 0.0728 2 O -2.1400 2.7710 -0.7260 O.3 1 UNK -0.3924 3 O1 -1.8000 0.0060 -0.9620 O.3 1 UNK -0.3716 4 C1 -1.4460 -1.2220 -0.3010 C.3 1 UNK 0.0507 5 C2 -2.1460 -1.2090 1.0500 C.3 1 UNK -0.0008 6 C3 -3.4150 -0.4530 0.7290 C.3 1 UNK 0.0855 7 C4 -2.9600 0.5660 -0.3110 C.3 1 UNK 0.1075 8 O2 -4.3420 -1.3600 0.1350 O.3 1 UNK -0.3891 9 H -3.3910 2.3221 0.8257 H 1 UNK 0.0584 10 H1 -1.7567 1.7482 1.0047 H 1 UNK 0.0584 11 H2 -2.8694 2.9009 -1.3522 H 1 UNK 0.2095 12 H3 -0.3859 -1.2760 -0.1665 H 1 UNK 0.0561 13 H4 -1.7438 -2.0707 -0.8806 H 1 UNK 0.0561 14 H5 -1.5627 -0.6973 1.7868 H 1 UNK 0.0313 15 H6 -2.3122 -2.1820 1.4630 H 1 UNK 0.0313 16 H7 -3.8835 -0.0037 1.5796 H 1 UNK 0.0620 17 H8 -3.7710 0.7575 -0.9822 H 1 UNK 0.0645 18 H9 -3.9342 -1.7781 -0.6395 H 1 UNK 0.2099 @BOND 1 3 7 1 2 3 4 1 3 2 1 1 4 7 1 1 5 7 6 1 6 4 5 1 7 8 6 1 8 6 5 1 9 1 9 1 10 1 10 1 11 2 11 1 12 4 12 1 13 4 13 1 14 5 14 1 15 5 15 1 16 6 16 1 17 7 17 1 18 8 18 1 @MOLECULE FDBF00494 14 14 0 0 0 SMALL GASTEIGER @ATOM 1 O -1.8000 0.0060 -0.9620 O.3 1 UNK -0.3771 2 C -1.4460 -1.2220 -0.3010 C.3 1 UNK 0.0502 3 C1 -2.1460 -1.2090 1.0500 C.3 1 UNK -0.0012 4 C2 -3.4150 -0.4530 0.7290 C.3 1 UNK 0.0806 5 C3 -2.9600 0.5660 -0.3110 C.3 1 UNK 0.0736 6 O1 -4.3420 -1.3600 0.1350 O.3 1 UNK -0.3894 7 H -0.3859 -1.2760 -0.1665 H 1 UNK 0.0560 8 H1 -1.7438 -2.0707 -0.8806 H 1 UNK 0.0560 9 H2 -1.5627 -0.6973 1.7868 H 1 UNK 0.0313 10 H3 -2.3122 -2.1820 1.4630 H 1 UNK 0.0313 11 H4 -3.8835 -0.0037 1.5796 H 1 UNK 0.0617 12 H5 -3.7379 0.7355 -1.0258 H 1 UNK 0.0585 13 H6 -2.7282 1.5050 0.1466 H 1 UNK 0.0585 14 H7 -3.9342 -1.7781 -0.6395 H 1 UNK 0.2099 @BOND 1 1 2 1 2 1 5 1 3 2 3 1 4 3 4 1 5 4 6 1 6 4 5 1 7 2 7 1 8 2 8 1 9 3 9 1 10 3 10 1 11 4 11 1 12 5 12 1 13 5 13 1 14 6 14 1 @MOLECULE FDBF00495 22 22 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.6120 2.2190 -0.5910 O.2 1 UNK -0.2792 2 C 3.1480 1.6100 0.3680 C.2 1 UNK 0.2041 3 N 3.5350 0.3560 0.8370 N.am 1 UNK -0.2876 4 C1 4.5400 -0.4900 0.3090 C.ar 1 UNK 0.0390 5 C2 5.8610 -0.0470 0.2450 C.ar 1 UNK -0.0290 6 C3 6.8520 -0.8810 -0.2740 C.ar 1 UNK -0.0571 7 C4 6.5210 -2.1580 -0.7280 C.ar 1 UNK -0.0611 8 C5 5.2000 -2.6010 -0.6630 C.ar 1 UNK -0.0571 9 C6 4.2090 -1.7660 -0.1450 C.ar 1 UNK -0.0290 10 C7 6.2470 1.3150 0.7230 C.3 1 UNK -0.0379 11 C8 2.8030 -2.2690 -0.0880 C.3 1 UNK -0.0379 12 H 2.3870 2.0783 0.8844 H 1 UNK 0.1255 13 H1 3.0537 0.0194 1.6271 H 1 UNK 0.1546 14 H2 7.8294 -0.5533 -0.3220 H 1 UNK 0.0621 15 H3 7.2537 -2.7750 -1.1120 H 1 UNK 0.0618 16 H4 4.9555 -3.5460 -0.9979 H 1 UNK 0.0621 17 H5 7.2989 1.4560 0.5867 H 1 UNK 0.0278 18 H6 6.0059 1.4103 1.7611 H 1 UNK 0.0278 19 H7 5.7126 2.0541 0.1635 H 1 UNK 0.0278 20 H8 2.7636 -3.2630 -0.4821 H 1 UNK 0.0278 21 H9 2.1716 -1.6297 -0.6690 H 1 UNK 0.0278 22 H10 2.4671 -2.2745 0.9279 H 1 UNK 0.0278 @BOND 1 7 8 ar 2 7 6 ar 3 8 9 ar 4 1 2 2 5 6 5 ar 6 9 11 1 7 9 4 ar 8 5 4 ar 9 5 10 1 10 4 3 1 11 2 3 am 12 2 12 1 13 3 13 1 14 6 14 1 15 7 15 1 16 8 16 1 17 10 17 1 18 10 18 1 19 10 19 1 20 11 20 1 21 11 21 1 22 11 22 1 @MOLECULE FDBF00497 25 25 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.0300 2.1700 1.2310 C.3 1 UNK 0.0125 2 O 3.6120 2.2190 -0.5910 O.2 1 UNK -0.2758 3 C1 3.1480 1.6100 0.3680 C.2 1 UNK 0.2141 4 N 3.5350 0.3560 0.8370 N.am 1 UNK -0.2853 5 C2 4.5400 -0.4900 0.3090 C.ar 1 UNK 0.0392 6 C3 5.8610 -0.0470 0.2450 C.ar 1 UNK -0.0290 7 C4 6.8520 -0.8810 -0.2740 C.ar 1 UNK -0.0571 8 C5 6.5210 -2.1580 -0.7280 C.ar 1 UNK -0.0611 9 C6 5.2000 -2.6010 -0.6630 C.ar 1 UNK -0.0571 10 C7 4.2090 -1.7660 -0.1450 C.ar 1 UNK -0.0290 11 C8 6.2470 1.3150 0.7230 C.3 1 UNK -0.0379 12 C9 2.8030 -2.2690 -0.0880 C.3 1 UNK -0.0379 13 H 1.7418 3.1319 0.8614 H 1 UNK 0.0323 14 H1 2.3716 2.2635 2.2407 H 1 UNK 0.0323 15 H2 1.1892 1.5089 1.1987 H 1 UNK 0.0323 16 H3 3.0537 0.0194 1.6271 H 1 UNK 0.1548 17 H4 7.8294 -0.5533 -0.3220 H 1 UNK 0.0621 18 H5 7.2537 -2.7750 -1.1120 H 1 UNK 0.0618 19 H6 4.9555 -3.5460 -0.9979 H 1 UNK 0.0621 20 H7 7.2989 1.4560 0.5867 H 1 UNK 0.0278 21 H8 6.0059 1.4103 1.7611 H 1 UNK 0.0278 22 H9 5.7126 2.0541 0.1635 H 1 UNK 0.0278 23 H10 2.7636 -3.2630 -0.4821 H 1 UNK 0.0278 24 H11 2.1716 -1.6297 -0.6690 H 1 UNK 0.0278 25 H12 2.4671 -2.2745 0.9279 H 1 UNK 0.0278 @BOND 1 8 9 ar 2 8 7 ar 3 9 10 ar 4 2 3 2 5 7 6 ar 6 10 12 1 7 10 5 ar 8 6 5 ar 9 6 11 1 10 5 4 1 11 3 4 am 12 3 1 1 13 1 13 1 14 1 14 1 15 1 15 1 16 4 16 1 17 7 17 1 18 8 18 1 19 9 19 1 20 11 20 1 21 11 21 1 22 11 22 1 23 12 23 1 24 12 24 1 25 12 25 1 @MOLECULE FDBF00502 18 18 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.5400 -0.4900 0.3090 C.ar 1 UNK -0.0559 2 C1 5.8610 -0.0470 0.2450 C.ar 1 UNK -0.0502 3 C2 6.8520 -0.8810 -0.2740 C.ar 1 UNK -0.0588 4 C3 6.5210 -2.1580 -0.7280 C.ar 1 UNK -0.0613 5 C4 5.2000 -2.6010 -0.6630 C.ar 1 UNK -0.0588 6 C5 4.2090 -1.7660 -0.1450 C.ar 1 UNK -0.0502 7 C6 6.2470 1.3150 0.7230 C.3 1 UNK -0.0397 8 C7 2.8030 -2.2690 -0.0880 C.3 1 UNK -0.0397 9 H 3.8072 0.1271 0.6926 H 1 UNK 0.0623 10 H1 7.8294 -0.5533 -0.3220 H 1 UNK 0.0620 11 H2 7.2537 -2.7750 -1.1120 H 1 UNK 0.0618 12 H3 4.9555 -3.5460 -0.9979 H 1 UNK 0.0620 13 H4 5.3795 1.8240 1.0882 H 1 UNK 0.0278 14 H5 6.6717 1.8702 -0.0871 H 1 UNK 0.0278 15 H6 6.9662 1.2262 1.5102 H 1 UNK 0.0278 16 H7 2.1710 -1.5144 0.3316 H 1 UNK 0.0278 17 H8 2.7629 -3.1474 0.5217 H 1 UNK 0.0278 18 H9 2.4684 -2.5054 -1.0765 H 1 UNK 0.0278 @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 6 8 1 9 1 9 1 10 3 10 1 11 4 11 1 12 5 12 1 13 7 13 1 14 7 14 1 15 7 15 1 16 8 16 1 17 8 17 1 18 8 18 1 @MOLECULE FDBF00503 26 27 0 0 0 SMALL GASTEIGER @ATOM 1 O 6.2940 -6.7070 -0.5980 O.3 1 UNK -0.3914 2 C 3.7850 -4.8910 -1.0750 C.3 1 UNK -0.0183 3 C1 5.2970 -4.5820 -1.1790 C.3 1 UNK 0.0166 4 C2 6.1150 -5.3620 -0.1250 C.3 1 UNK 0.0654 5 C3 5.4040 -5.3510 1.2500 C.3 1 UNK 0.0166 6 C4 3.8820 -5.5850 1.1100 C.3 1 UNK -0.0183 7 N 3.2990 -4.5300 0.2660 N.4 1 UNK 0.2375 8 C5 3.6330 -3.1580 0.6860 C.3 1 UNK -0.0426 9 C6 3.6150 -6.8790 0.3170 C.3 1 UNK -0.0045 10 C7 3.5470 -6.4120 -1.1520 C.3 1 UNK -0.0045 11 H 6.7404 -6.6902 -1.4590 H 1 UNK 0.2098 12 H1 3.2969 -4.3545 -1.8617 H 1 UNK 0.0852 13 H2 5.4476 -3.5335 -1.0280 H 1 UNK 0.0345 14 H3 5.6323 -4.8823 -2.1497 H 1 UNK 0.0345 15 H4 7.0677 -4.8942 0.0105 H 1 UNK 0.0597 16 H5 5.5672 -4.4022 1.7170 H 1 UNK 0.0345 17 H6 5.8101 -6.1450 1.8413 H 1 UNK 0.0345 18 H7 3.4713 -5.6133 2.0976 H 1 UNK 0.0852 19 H8 2.2811 -4.4969 0.3223 H 1 UNK 0.2036 20 H9 4.6954 -3.0313 0.6783 H 1 UNK 0.0778 21 H10 3.2605 -2.9869 1.6744 H 1 UNK 0.0778 22 H11 3.1856 -2.4593 0.0103 H 1 UNK 0.0778 23 H12 4.4106 -7.5809 0.4561 H 1 UNK 0.0322 24 H13 2.7217 -7.3769 0.6317 H 1 UNK 0.0322 25 H14 4.3073 -6.8862 -1.7368 H 1 UNK 0.0322 26 H15 2.6161 -6.6587 -1.6184 H 1 UNK 0.0322 @BOND 1 3 2 1 2 3 4 1 3 10 2 1 4 10 9 1 5 2 7 1 6 1 4 1 7 4 5 1 8 7 8 1 9 7 6 1 10 9 6 1 11 6 5 1 12 1 11 1 13 2 12 1 14 3 13 1 15 3 14 1 16 4 15 1 17 5 16 1 18 5 17 1 19 6 18 1 20 7 19 1 21 8 20 1 22 8 21 1 23 8 22 1 24 9 23 1 25 9 24 1 26 10 25 1 27 10 26 1 @MOLECULE FDBF00504 29 30 0 0 0 SMALL GASTEIGER @ATOM 1 O 6.2940 -6.7070 -0.5980 O.3 1 UNK -0.3794 2 C 7.0050 -7.5220 0.3450 C.3 1 UNK 0.0368 3 C1 3.7850 -4.8910 -1.0750 C.3 1 UNK -0.0183 4 C2 5.2970 -4.5820 -1.1790 C.3 1 UNK 0.0168 5 C3 6.1150 -5.3620 -0.1250 C.3 1 UNK 0.0685 6 C4 5.4040 -5.3510 1.2500 C.3 1 UNK 0.0168 7 C5 3.8820 -5.5850 1.1100 C.3 1 UNK -0.0183 8 N 3.2990 -4.5300 0.2660 N.4 1 UNK 0.2375 9 C6 3.6330 -3.1580 0.6860 C.3 1 UNK -0.0426 10 C7 3.6150 -6.8790 0.3170 C.3 1 UNK -0.0045 11 C8 3.5470 -6.4120 -1.1520 C.3 1 UNK -0.0045 12 H 7.1139 -8.5108 -0.0490 H 1 UNK 0.0524 13 H1 6.4590 -7.5625 1.2643 H 1 UNK 0.0524 14 H2 7.9722 -7.1004 0.5229 H 1 UNK 0.0524 15 H3 3.2969 -4.3545 -1.8617 H 1 UNK 0.0852 16 H4 5.4476 -3.5335 -1.0280 H 1 UNK 0.0345 17 H5 5.6323 -4.8823 -2.1497 H 1 UNK 0.0345 18 H6 7.0677 -4.8942 0.0105 H 1 UNK 0.0600 19 H7 5.5672 -4.4022 1.7170 H 1 UNK 0.0345 20 H8 5.8101 -6.1450 1.8413 H 1 UNK 0.0345 21 H9 3.4713 -5.6133 2.0976 H 1 UNK 0.0852 22 H10 2.2811 -4.4969 0.3223 H 1 UNK 0.2036 23 H11 4.6954 -3.0313 0.6783 H 1 UNK 0.0778 24 H12 3.2605 -2.9869 1.6744 H 1 UNK 0.0778 25 H13 3.1856 -2.4593 0.0103 H 1 UNK 0.0778 26 H14 4.4106 -7.5809 0.4561 H 1 UNK 0.0322 27 H15 2.7217 -7.3769 0.6317 H 1 UNK 0.0322 28 H16 4.3073 -6.8862 -1.7368 H 1 UNK 0.0322 29 H17 2.6161 -6.6587 -1.6184 H 1 UNK 0.0322 @BOND 1 4 3 1 2 4 5 1 3 11 3 1 4 11 10 1 5 3 8 1 6 1 5 1 7 1 2 1 8 5 6 1 9 8 9 1 10 8 7 1 11 10 7 1 12 7 6 1 13 2 12 1 14 2 13 1 15 2 14 1 16 3 15 1 17 4 16 1 18 4 17 1 19 5 18 1 20 6 19 1 21 6 20 1 22 7 21 1 23 8 22 1 24 9 23 1 25 9 24 1 26 9 25 1 27 10 26 1 28 10 27 1 29 11 28 1 30 11 29 1 @MOLECULE FDBF00505 39 41 0 0 0 SMALL GASTEIGER @ATOM 1 C 8.4650 -7.1030 0.4870 C.ar 1 UNK -0.0219 2 C1 8.9980 -6.8720 1.7580 C.ar 1 UNK -0.0564 3 C2 10.3320 -6.4810 1.8950 C.ar 1 UNK -0.0614 4 C3 11.1330 -6.3220 0.7610 C.ar 1 UNK -0.0617 5 C4 10.6010 -6.5550 -0.5100 C.ar 1 UNK -0.0614 6 C5 9.2670 -6.9460 -0.6470 C.ar 1 UNK -0.0564 7 O 6.2940 -6.7070 -0.5980 O.3 1 UNK -0.3716 8 C6 7.0050 -7.5220 0.3450 C.3 1 UNK 0.0731 9 C7 3.7850 -4.8910 -1.0750 C.3 1 UNK -0.0183 10 C8 5.2970 -4.5820 -1.1790 C.3 1 UNK 0.0168 11 C9 6.1150 -5.3620 -0.1250 C.3 1 UNK 0.0693 12 C10 5.4040 -5.3510 1.2500 C.3 1 UNK 0.0168 13 C11 3.8820 -5.5850 1.1100 C.3 1 UNK -0.0183 14 N 3.2990 -4.5300 0.2660 N.4 1 UNK 0.2375 15 C12 3.6330 -3.1580 0.6860 C.3 1 UNK -0.0426 16 C13 3.6150 -6.8790 0.3170 C.3 1 UNK -0.0045 17 C14 3.5470 -6.4120 -1.1520 C.3 1 UNK -0.0045 18 H 8.4062 -6.9902 2.5952 H 1 UNK 0.0621 19 H1 10.7259 -6.3096 2.8333 H 1 UNK 0.0618 20 H2 12.1183 -6.0322 0.8623 H 1 UNK 0.0618 21 H3 11.1933 -6.4383 -1.3470 H 1 UNK 0.0618 22 H4 8.8736 -7.1189 -1.5853 H 1 UNK 0.0621 23 H5 6.9694 -8.5396 0.0160 H 1 UNK 0.0610 24 H6 6.5360 -7.4033 1.2994 H 1 UNK 0.0610 25 H7 3.2969 -4.3545 -1.8617 H 1 UNK 0.0852 26 H8 5.4476 -3.5335 -1.0280 H 1 UNK 0.0345 27 H9 5.6323 -4.8823 -2.1497 H 1 UNK 0.0345 28 H10 7.0677 -4.8942 0.0105 H 1 UNK 0.0600 29 H11 5.5672 -4.4022 1.7170 H 1 UNK 0.0345 30 H12 5.8101 -6.1450 1.8413 H 1 UNK 0.0345 31 H13 3.4713 -5.6133 2.0976 H 1 UNK 0.0852 32 H14 2.2811 -4.4969 0.3223 H 1 UNK 0.2036 33 H15 4.6954 -3.0313 0.6783 H 1 UNK 0.0778 34 H16 3.2605 -2.9869 1.6744 H 1 UNK 0.0778 35 H17 3.1856 -2.4593 0.0103 H 1 UNK 0.0778 36 H18 4.4106 -7.5809 0.4561 H 1 UNK 0.0322 37 H19 2.7217 -7.3769 0.6317 H 1 UNK 0.0322 38 H20 4.3073 -6.8862 -1.7368 H 1 UNK 0.0322 39 H21 2.6161 -6.6587 -1.6184 H 1 UNK 0.0322 @BOND 1 10 9 1 2 10 11 1 3 17 9 1 4 17 16 1 5 9 14 1 6 6 5 ar 7 6 1 ar 8 7 11 1 9 7 8 1 10 5 4 ar 11 11 12 1 12 14 15 1 13 14 13 1 14 16 13 1 15 8 1 1 16 1 2 ar 17 4 3 ar 18 13 12 1 19 2 3 ar 20 2 18 1 21 3 19 1 22 4 20 1 23 5 21 1 24 6 22 1 25 8 23 1 26 8 24 1 27 9 25 1 28 10 26 1 29 10 27 1 30 11 28 1 31 12 29 1 32 12 30 1 33 13 31 1 34 14 32 1 35 15 33 1 36 15 34 1 37 15 35 1 38 16 36 1 39 16 37 1 40 17 38 1 41 17 39 1 @MOLECULE FDBF00506 25 26 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.7850 -4.8910 -1.0750 C.3 1 UNK -0.0207 2 C1 5.2970 -4.5820 -1.1790 C.3 1 UNK -0.0095 3 C2 6.1150 -5.3620 -0.1250 C.3 1 UNK -0.0429 4 C3 5.4040 -5.3510 1.2500 C.3 1 UNK -0.0095 5 C4 3.8820 -5.5850 1.1100 C.3 1 UNK -0.0207 6 N 3.2990 -4.5300 0.2660 N.4 1 UNK 0.2374 7 C5 3.6330 -3.1580 0.6860 C.3 1 UNK -0.0426 8 C6 3.6150 -6.8790 0.3170 C.3 1 UNK -0.0046 9 C7 3.5470 -6.4120 -1.1520 C.3 1 UNK -0.0046 10 H 3.2969 -4.3545 -1.8617 H 1 UNK 0.0851 11 H1 5.4476 -3.5335 -1.0280 H 1 UNK 0.0320 12 H2 5.6323 -4.8823 -2.1497 H 1 UNK 0.0320 13 H3 7.0786 -4.9079 -0.0241 H 1 UNK 0.0269 14 H4 6.2104 -6.3767 -0.4508 H 1 UNK 0.0269 15 H5 5.5672 -4.4022 1.7170 H 1 UNK 0.0320 16 H6 5.8101 -6.1450 1.8413 H 1 UNK 0.0320 17 H7 3.4713 -5.6133 2.0976 H 1 UNK 0.0851 18 H8 2.2811 -4.4969 0.3223 H 1 UNK 0.2036 19 H9 4.6954 -3.0313 0.6783 H 1 UNK 0.0778 20 H10 3.2605 -2.9869 1.6744 H 1 UNK 0.0778 21 H11 3.1856 -2.4593 0.0103 H 1 UNK 0.0778 22 H12 2.6897 -7.3246 0.6173 H 1 UNK 0.0322 23 H13 4.3679 -7.6221 0.4775 H 1 UNK 0.0322 24 H14 4.3073 -6.8862 -1.7368 H 1 UNK 0.0322 25 H15 2.6161 -6.6587 -1.6184 H 1 UNK 0.0322 @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 5 8 1 9 6 7 1 10 8 9 1 11 1 10 1 12 2 11 1 13 2 12 1 14 3 13 1 15 3 14 1 16 4 15 1 17 4 16 1 18 5 17 1 19 6 18 1 20 7 19 1 21 7 20 1 22 7 21 1 23 8 22 1 24 8 23 1 25 9 24 1 26 9 25 1 @MOLECULE FDBF00508 20 21 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.8970 -0.8020 0.8610 C.3 1 UNK -0.0383 2 Cl -3.7600 -3.2470 0.7300 Cl 1 UNK -0.0832 3 C1 -4.2620 -1.6140 0.4740 C.ar 1 UNK 0.0456 4 C2 -3.3520 -0.5510 0.5510 C.ar 1 UNK -0.0318 5 C3 -3.7480 0.7690 0.3460 C.ar 1 UNK -0.0521 6 C4 -5.0800 0.9990 0.0620 C.ar 1 UNK -0.0171 7 C5 -5.9820 -0.0590 -0.0130 C.ar 1 UNK 0.0384 8 N -7.2500 0.4280 -0.3100 N.am 1 UNK -0.2849 9 C6 -7.2360 1.8210 -0.4420 C.2 1 UNK 0.2216 10 O -8.1800 2.5520 -0.6990 O.2 1 UNK -0.2751 11 C7 -5.7950 2.2850 -0.2030 C.3 1 UNK 0.0512 12 C8 -5.6070 -1.3720 0.1870 C.ar 1 UNK -0.0216 13 H -1.3697 0.1289 0.8754 H 1 UNK 0.0278 14 H1 -1.4770 -1.4382 0.1102 H 1 UNK 0.0278 15 H2 -1.8124 -1.2747 1.8172 H 1 UNK 0.0278 16 H3 -3.0713 1.5460 0.4042 H 1 UNK 0.0624 17 H4 -8.0521 -0.1333 -0.4138 H 1 UNK 0.1548 18 H5 -5.7350 2.9414 0.6398 H 1 UNK 0.0408 19 H6 -5.3848 2.8402 -1.0205 H 1 UNK 0.0408 20 H7 -6.2914 -2.1421 0.1270 H 1 UNK 0.0651 @BOND 1 10 9 2 2 9 8 am 3 9 11 1 4 8 7 1 5 11 6 1 6 7 6 ar 7 7 12 ar 8 6 5 ar 9 12 3 ar 10 5 4 ar 11 3 4 ar 12 3 2 1 13 4 1 1 14 1 13 1 15 1 14 1 16 1 15 1 17 5 16 1 18 8 17 1 19 11 18 1 20 11 19 1 21 12 20 1 @MOLECULE FDBF00511 17 18 0 0 0 SMALL GASTEIGER @ATOM 1 Cl -3.7600 -3.2470 0.7300 Cl 1 UNK -0.0835 2 C -4.2620 -1.6140 0.4740 C.ar 1 UNK 0.0427 3 C1 -3.3520 -0.5510 0.5510 C.ar 1 UNK -0.0430 4 C2 -3.7480 0.7690 0.3460 C.ar 1 UNK -0.0550 5 C3 -5.0800 0.9990 0.0620 C.ar 1 UNK -0.0173 6 C4 -5.9820 -0.0590 -0.0130 C.ar 1 UNK 0.0384 7 N -7.2500 0.4280 -0.3100 N.am 1 UNK -0.2849 8 C5 -7.2360 1.8210 -0.4420 C.2 1 UNK 0.2216 9 O -8.1800 2.5520 -0.6990 O.2 1 UNK -0.2751 10 C6 -5.7950 2.2850 -0.2030 C.3 1 UNK 0.0512 11 C7 -5.6070 -1.3720 0.1870 C.ar 1 UNK -0.0218 12 H -2.3625 -0.7512 0.7652 H 1 UNK 0.0632 13 H1 -3.0713 1.5460 0.4042 H 1 UNK 0.0621 14 H2 -8.0521 -0.1333 -0.4138 H 1 UNK 0.1548 15 H3 -5.3989 2.7766 -1.0669 H 1 UNK 0.0408 16 H4 -5.7022 2.9959 0.5913 H 1 UNK 0.0408 17 H5 -6.2914 -2.1421 0.1270 H 1 UNK 0.0651 @BOND 1 1 2 1 2 2 3 ar 3 2 11 ar 4 3 4 ar 5 4 5 ar 6 5 6 ar 7 5 10 1 8 6 7 1 9 6 11 ar 10 7 8 am 11 8 9 2 12 8 10 1 13 3 12 1 14 4 13 1 15 7 14 1 16 10 15 1 17 10 16 1 18 11 17 1 @MOLECULE FDBF00513 19 18 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.5720 -1.0040 -1.2600 O.2 1 UNK -0.2795 2 C 2.7680 -0.1830 -0.3680 C.2 1 UNK 0.2002 3 N 3.9990 0.1570 0.1660 N.am 1 UNK -0.3128 4 C1 5.5640 -1.7000 0.5290 C.3 1 UNK -0.0352 5 C2 6.8280 -2.3980 0.0450 C.3 1 UNK -0.0635 6 C3 5.2420 -0.4320 -0.2750 C.3 1 UNK 0.0457 7 C4 6.3730 0.5890 -0.1500 C.3 1 UNK 0.0625 8 O1 6.5430 0.9410 1.2190 O.3 1 UNK -0.3932 9 H 1.9401 0.2968 0.0184 H 1 UNK 0.1251 10 H1 4.0288 0.8331 0.8811 H 1 UNK 0.1488 11 H2 4.7423 -2.3796 0.4400 H 1 UNK 0.0281 12 H3 5.7262 -1.4059 1.5449 H 1 UNK 0.0281 13 H4 6.6984 -2.7059 -0.9715 H 1 UNK 0.0230 14 H5 7.0181 -3.2556 0.6560 H 1 UNK 0.0230 15 H6 7.6556 -1.7229 0.1105 H 1 UNK 0.0230 16 H7 5.1416 -0.7139 -1.3023 H 1 UNK 0.0521 17 H8 6.1285 1.4636 -0.7158 H 1 UNK 0.0575 18 H9 7.2807 0.1647 -0.5254 H 1 UNK 0.0575 19 H10 5.7198 1.3256 1.5586 H 1 UNK 0.2095 @BOND 1 1 2 2 2 2 3 am 3 6 7 1 4 6 3 1 5 6 4 1 6 7 8 1 7 5 4 1 8 2 9 1 9 3 10 1 10 4 11 1 11 4 12 1 12 5 13 1 13 5 14 1 14 5 15 1 15 6 16 1 16 7 17 1 17 7 18 1 18 8 19 1 @MOLECULE FDBF00515 16 15 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.3550 -0.4770 -4.3630 C.3 1 UNK 0.0102 2 C1 -1.6550 -1.9570 -4.5020 C.3 1 UNK -0.0495 3 O -2.6270 1.7850 0.3430 O.2 1 UNK -0.2791 4 C2 -2.0930 0.9240 -0.3630 C.2 1 UNK 0.2073 5 N -2.7720 -0.1880 -0.9180 N.am 1 UNK -0.2428 6 C3 -2.4280 -0.8310 -2.1470 C.2 1 UNK 0.3057 7 O1 -2.6190 -2.0270 -2.3780 O.2 1 UNK -0.2524 8 N1 -1.8090 0.0050 -3.0790 N.am 1 UNK -0.2994 9 H -1.8575 0.0601 -5.1401 H 1 UNK 0.0460 10 H1 -0.2985 -0.3260 -4.4393 H 1 UNK 0.0460 11 H2 -2.7105 -2.1156 -4.4267 H 1 UNK 0.0245 12 H3 -1.1568 -2.4965 -3.7238 H 1 UNK 0.0245 13 H4 -1.3093 -2.3032 -5.4536 H 1 UNK 0.0245 14 H5 -1.0850 1.0212 -0.5618 H 1 UNK 0.1256 15 H6 -3.5410 -0.5460 -0.4182 H 1 UNK 0.1588 16 H7 -1.6777 0.9543 -2.8535 H 1 UNK 0.1502 @BOND 1 2 1 1 2 1 8 1 3 8 6 am 4 7 6 2 5 6 5 am 6 5 4 am 7 4 3 2 8 1 9 1 9 1 10 1 10 2 11 1 11 2 12 1 12 2 13 1 13 4 14 1 14 5 15 1 15 8 16 1 @MOLECULE FDBF00516 19 18 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.3550 -0.4770 -4.3630 C.3 1 UNK 0.0102 2 C1 -1.6550 -1.9570 -4.5020 C.3 1 UNK -0.0495 3 O -2.6270 1.7850 0.3430 O.2 1 UNK -0.2789 4 C2 -2.0930 0.9240 -0.3630 C.2 1 UNK 0.2097 5 N -2.7720 -0.1880 -0.9180 N.am 1 UNK -0.2318 6 C3 -2.4280 -0.8310 -2.1470 C.2 1 UNK 0.3081 7 O1 -2.6190 -2.0270 -2.3780 O.2 1 UNK -0.2522 8 N1 -1.8090 0.0050 -3.0790 N.am 1 UNK -0.2992 9 C4 -3.9090 -0.6880 -0.1370 C.3 1 UNK 0.0121 10 H -1.8575 0.0601 -5.1401 H 1 UNK 0.0460 11 H1 -0.2985 -0.3260 -4.4393 H 1 UNK 0.0460 12 H2 -2.7105 -2.1156 -4.4267 H 1 UNK 0.0245 13 H3 -1.1568 -2.4965 -3.7238 H 1 UNK 0.0245 14 H4 -1.3093 -2.3032 -5.4536 H 1 UNK 0.0245 15 H5 -1.0850 1.0212 -0.5618 H 1 UNK 0.1258 16 H6 -1.6777 0.9543 -2.8535 H 1 UNK 0.1502 17 H7 -4.3484 -1.5232 -0.6413 H 1 UNK 0.0434 18 H8 -4.6377 0.0883 -0.0309 H 1 UNK 0.0434 19 H9 -3.5701 -0.9937 0.8308 H 1 UNK 0.0434 @BOND 1 2 1 1 2 1 8 1 3 8 6 am 4 7 6 2 5 6 5 am 6 5 4 am 7 5 9 1 8 4 3 2 9 1 10 1 10 1 11 1 11 2 12 1 12 2 13 1 13 2 14 1 14 4 15 1 15 8 16 1 16 9 17 1 17 9 18 1 18 9 19 1 @MOLECULE FDBF00518 27 28 0 0 0 SMALL GASTEIGER @ATOM 1 N -8.2560 -0.7520 0.2170 N.4 1 UNK 0.2292 2 C -7.8540 0.2610 -0.7660 C.3 1 UNK -0.0175 3 C1 -6.4310 0.0040 -1.2690 C.3 1 UNK 0.0524 4 N1 -5.4980 -0.1020 -0.1410 N.pl3 1 UNK -0.3198 5 C2 -5.9050 -1.0100 0.9360 C.3 1 UNK 0.0524 6 C3 -7.3450 -0.7210 1.3670 C.3 1 UNK -0.0175 7 C4 -4.1380 0.1130 -0.3900 C.ar 1 UNK 0.0300 8 C5 -3.6000 -0.1960 -1.6390 C.ar 1 UNK -0.0407 9 C6 -2.2440 0.0170 -1.8870 C.ar 1 UNK -0.0600 10 C7 -1.4260 0.5400 -0.8850 C.ar 1 UNK -0.0616 11 C8 -1.9640 0.8500 0.3640 C.ar 1 UNK -0.0600 12 C9 -3.3200 0.6360 0.6120 C.ar 1 UNK -0.0407 13 H -8.2231 -1.6751 -0.2158 H 1 UNK 0.2015 14 H1 -9.2048 -0.5538 0.5347 H 1 UNK 0.2015 15 H2 -8.5291 0.2307 -1.5956 H 1 UNK 0.0829 16 H3 -7.8807 1.2217 -0.2955 H 1 UNK 0.0829 17 H4 -6.1293 0.8133 -1.9006 H 1 UNK 0.0516 18 H5 -6.4183 -0.9155 -1.8160 H 1 UNK 0.0516 19 H6 -5.2533 -0.8764 1.7740 H 1 UNK 0.0516 20 H7 -5.8466 -2.0171 0.5794 H 1 UNK 0.0516 21 H8 -7.6526 -1.4603 2.0767 H 1 UNK 0.0829 22 H9 -7.3802 0.2556 1.8028 H 1 UNK 0.0829 23 H10 -4.2054 -0.5824 -2.3801 H 1 UNK 0.0636 24 H11 -1.8460 -0.2121 -2.8112 H 1 UNK 0.0618 25 H12 -0.4226 0.6975 -1.0680 H 1 UNK 0.0618 26 H13 -1.3589 1.2377 1.1047 H 1 UNK 0.0618 27 H14 -3.7180 0.8645 1.5364 H 1 UNK 0.0636 @BOND 1 9 8 ar 2 9 10 ar 3 8 7 ar 4 3 2 1 5 3 4 1 6 10 11 ar 7 2 1 1 8 7 4 1 9 7 12 ar 10 4 5 1 11 1 6 1 12 11 12 ar 13 5 6 1 14 1 13 1 15 1 14 1 16 2 15 1 17 2 16 1 18 3 17 1 19 3 18 1 20 5 19 1 21 5 20 1 22 6 21 1 23 6 22 1 24 8 23 1 25 9 24 1 26 10 25 1 27 11 26 1 28 12 27 1 @MOLECULE FDBF00519 14 14 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.0840 0.1460 0.5580 O.3 1 UNK -0.3493 2 C 4.3670 0.2720 -0.0880 C.3 1 UNK 0.1565 3 O1 4.1570 0.6960 -1.4500 O.3 1 UNK -0.3493 4 C1 2.7770 1.0550 -1.5250 C.3 1 UNK 0.0741 5 C2 2.1310 0.1510 -0.5080 C.3 1 UNK 0.0741 6 C3 5.1550 1.3580 0.6440 C.3 1 UNK -0.0136 7 H 4.8945 -0.6588 -0.0700 H 1 UNK 0.0906 8 H1 2.3857 0.8727 -2.5040 H 1 UNK 0.0584 9 H2 2.6024 2.0934 -1.3347 H 1 UNK 0.0584 10 H3 1.9879 -0.8333 -0.9023 H 1 UNK 0.0584 11 H4 1.1579 0.4781 -0.2063 H 1 UNK 0.0584 12 H5 4.6087 2.2775 0.6127 H 1 UNK 0.0278 13 H6 6.1046 1.4910 0.1691 H 1 UNK 0.0278 14 H7 5.3034 1.0658 1.6626 H 1 UNK 0.0278 @BOND 1 4 3 1 2 4 5 1 3 3 2 1 4 5 1 1 5 2 1 1 6 2 6 1 7 2 7 1 8 4 8 1 9 4 9 1 10 5 10 1 11 5 11 1 12 6 12 1 13 6 13 1 14 6 14 1 @MOLECULE FDBF00520 14 14 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.7860 0.6390 -0.0160 C.3 1 UNK -0.0364 2 O 3.0840 0.1460 0.5580 O.3 1 UNK -0.3488 3 C1 4.3670 0.2720 -0.0880 C.3 1 UNK 0.1487 4 O1 4.1570 0.6960 -1.4500 O.3 1 UNK -0.3515 5 C2 2.7770 1.0550 -1.5250 C.3 1 UNK 0.0764 6 C3 2.1310 0.1510 -0.5080 C.3 1 UNK 0.0819 7 H 0.0872 0.6358 -0.8263 H 1 UNK 0.0255 8 H1 0.8852 1.6338 0.3654 H 1 UNK 0.0255 9 H2 0.4344 -0.0074 0.7608 H 1 UNK 0.0255 10 H3 4.9606 0.9976 0.4279 H 1 UNK 0.0871 11 H4 4.8777 -0.6681 -0.0726 H 1 UNK 0.0871 12 H5 2.3857 0.8727 -2.5040 H 1 UNK 0.0586 13 H6 2.6024 2.0934 -1.3347 H 1 UNK 0.0586 14 H7 1.9148 -0.8116 -0.9222 H 1 UNK 0.0617 @BOND 1 5 4 1 2 5 6 1 3 4 3 1 4 6 1 1 5 6 2 1 6 3 2 1 7 1 7 1 8 1 8 1 9 1 9 1 10 3 10 1 11 3 11 1 12 5 12 1 13 5 13 1 14 6 14 1 @MOLECULE FDBF00521 36 37 0 0 0 SMALL GASTEIGER @ATOM 1 N -8.2560 -0.7520 0.2170 N.4 1 UNK 0.2392 2 C -7.8540 0.2610 -0.7660 C.3 1 UNK -0.0155 3 C1 -6.4310 0.0040 -1.2690 C.3 1 UNK 0.0525 4 N1 -5.4980 -0.1020 -0.1410 N.pl3 1 UNK -0.3198 5 C2 -5.9050 -1.0100 0.9360 C.3 1 UNK 0.0525 6 C3 -7.3450 -0.7210 1.3670 C.3 1 UNK -0.0155 7 C4 -4.1380 0.1130 -0.3900 C.ar 1 UNK 0.0300 8 C5 -3.6000 -0.1960 -1.6390 C.ar 1 UNK -0.0407 9 C6 -2.2440 0.0170 -1.8870 C.ar 1 UNK -0.0600 10 C7 -1.4260 0.5400 -0.8850 C.ar 1 UNK -0.0616 11 C8 -1.9640 0.8500 0.3640 C.ar 1 UNK -0.0600 12 C9 -3.3200 0.6360 0.6120 C.ar 1 UNK -0.0407 13 C10 -9.6350 -0.5280 0.6490 C.3 1 UNK -0.0265 14 C11 -10.0410 -1.5710 1.6870 C.3 1 UNK -0.0218 15 C12 -10.5600 -0.5730 -0.5630 C.3 1 UNK -0.0218 16 H -8.2046 -1.6727 -0.2189 H 1 UNK 0.2037 17 H1 -8.5291 0.2307 -1.5956 H 1 UNK 0.0830 18 H2 -7.8807 1.2217 -0.2955 H 1 UNK 0.0830 19 H3 -6.1293 0.8133 -1.9006 H 1 UNK 0.0516 20 H4 -6.4183 -0.9155 -1.8160 H 1 UNK 0.0516 21 H5 -5.2533 -0.8764 1.7740 H 1 UNK 0.0516 22 H6 -5.8466 -2.0171 0.5794 H 1 UNK 0.0516 23 H7 -7.6526 -1.4603 2.0767 H 1 UNK 0.0830 24 H8 -7.3802 0.2556 1.8028 H 1 UNK 0.0830 25 H9 -4.2054 -0.5824 -2.3801 H 1 UNK 0.0636 26 H10 -1.8460 -0.2121 -2.8112 H 1 UNK 0.0618 27 H11 -0.4226 0.6975 -1.0680 H 1 UNK 0.0618 28 H12 -1.3589 1.2377 1.1047 H 1 UNK 0.0618 29 H13 -3.7180 0.8645 1.5364 H 1 UNK 0.0636 30 H14 -9.7136 0.4365 1.1056 H 1 UNK 0.0846 31 H15 -9.9717 -2.5482 1.2567 H 1 UNK 0.0284 32 H16 -11.0480 -1.3896 1.9999 H 1 UNK 0.0284 33 H17 -9.3878 -1.5063 2.5320 H 1 UNK 0.0284 34 H18 -10.4906 -1.5336 -1.0292 H 1 UNK 0.0284 35 H19 -10.2701 0.1841 -1.2613 H 1 UNK 0.0284 36 H20 -11.5683 -0.4011 -0.2487 H 1 UNK 0.0284 @BOND 1 9 8 ar 2 9 10 ar 3 8 7 ar 4 3 2 1 5 3 4 1 6 10 11 ar 7 2 1 1 8 15 13 1 9 7 4 1 10 7 12 ar 11 4 5 1 12 1 13 1 13 1 6 1 14 11 12 ar 15 13 14 1 16 5 6 1 17 1 16 1 18 2 17 1 19 2 18 1 20 3 19 1 21 3 20 1 22 5 21 1 23 5 22 1 24 6 23 1 25 6 24 1 26 8 25 1 27 9 26 1 28 10 27 1 29 11 28 1 30 12 29 1 31 13 30 1 32 14 31 1 33 14 32 1 34 14 33 1 35 15 34 1 36 15 35 1 37 15 36 1 @MOLECULE FDBF00522 20 21 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.0840 0.1460 0.5580 O.3 1 UNK -0.3472 2 C 4.3670 0.2720 -0.0880 C.3 1 UNK 0.1786 3 O1 4.1570 0.6960 -1.4500 O.3 1 UNK -0.3472 4 C1 2.7770 1.0550 -1.5250 C.3 1 UNK 0.0742 5 C2 2.1310 0.1510 -0.5080 C.3 1 UNK 0.0742 6 C3 5.1550 1.3580 0.6440 C.3 1 UNK 0.0941 7 N 4.4570 2.6370 0.6460 N.ar 1 UNK -0.2472 8 N1 3.6080 2.9560 1.6350 N.ar 1 UNK -0.1583 9 C4 3.2130 4.1700 1.2480 C.ar 1 UNK 0.1379 10 N2 3.7600 4.6310 0.0850 N.ar 1 UNK -0.2228 11 C5 4.5420 3.6380 -0.2710 C.ar 1 UNK 0.1144 12 H 4.8945 -0.6588 -0.0700 H 1 UNK 0.0928 13 H1 2.3857 0.8727 -2.5040 H 1 UNK 0.0584 14 H2 2.6024 2.0934 -1.3347 H 1 UNK 0.0584 15 H3 1.9879 -0.8333 -0.9023 H 1 UNK 0.0584 16 H4 1.1579 0.4781 -0.2063 H 1 UNK 0.0584 17 H5 6.1013 1.4825 0.1603 H 1 UNK 0.0560 18 H6 5.2756 1.0477 1.6609 H 1 UNK 0.0560 19 H7 2.5362 4.7261 1.7936 H 1 UNK 0.1065 20 H8 5.1315 3.6198 -1.1179 H 1 UNK 0.1044 @BOND 1 4 3 1 2 4 5 1 3 3 2 1 4 5 1 1 5 11 10 ar 6 11 7 ar 7 2 1 1 8 2 6 1 9 10 9 ar 10 6 7 1 11 7 8 ar 12 9 8 ar 13 2 12 1 14 4 13 1 15 4 14 1 16 5 15 1 17 5 16 1 18 6 17 1 19 6 18 1 20 9 19 1 21 11 20 1 @MOLECULE FDBF00523 17 17 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.7860 0.6390 -0.0160 C.3 1 UNK -0.0364 2 O 3.0840 0.1460 0.5580 O.3 1 UNK -0.3464 3 C1 4.3670 0.2720 -0.0880 C.3 1 UNK 0.1569 4 O1 4.1570 0.6960 -1.4500 O.3 1 UNK -0.3490 5 C2 2.7770 1.0550 -1.5250 C.3 1 UNK 0.0766 6 C3 2.1310 0.1510 -0.5080 C.3 1 UNK 0.0822 7 C4 5.1550 1.3580 0.6440 C.3 1 UNK -0.0136 8 H 0.0872 0.6358 -0.8263 H 1 UNK 0.0255 9 H1 0.8852 1.6338 0.3654 H 1 UNK 0.0255 10 H2 0.4344 -0.0074 0.7608 H 1 UNK 0.0255 11 H3 4.8945 -0.6588 -0.0700 H 1 UNK 0.0907 12 H4 2.3857 0.8727 -2.5040 H 1 UNK 0.0586 13 H5 2.6024 2.0934 -1.3347 H 1 UNK 0.0586 14 H6 1.9148 -0.8116 -0.9222 H 1 UNK 0.0617 15 H7 4.6087 2.2775 0.6127 H 1 UNK 0.0278 16 H8 6.1046 1.4910 0.1691 H 1 UNK 0.0278 17 H9 5.3034 1.0658 1.6626 H 1 UNK 0.0278 @BOND 1 5 4 1 2 5 6 1 3 4 3 1 4 6 1 1 5 6 2 1 6 3 2 1 7 3 7 1 8 1 8 1 9 1 9 1 10 1 10 1 11 3 11 1 12 5 12 1 13 5 13 1 14 6 14 1 15 7 15 1 16 7 16 1 17 7 17 1 @MOLECULE FDBF00524 15 15 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.1030 0.7490 -1.1270 O.3 1 UNK -0.3924 2 C 0.7860 0.6390 -0.0160 C.3 1 UNK 0.0726 3 O1 3.0840 0.1460 0.5580 O.3 1 UNK -0.3463 4 C1 4.3670 0.2720 -0.0880 C.3 1 UNK 0.1488 5 O2 4.1570 0.6960 -1.4500 O.3 1 UNK -0.3514 6 C2 2.7770 1.0550 -1.5250 C.3 1 UNK 0.0788 7 C3 2.1310 0.1510 -0.5080 C.3 1 UNK 0.1076 8 H -0.9681 1.0616 -0.8191 H 1 UNK 0.2095 9 H1 0.3894 -0.0570 0.6933 H 1 UNK 0.0584 10 H2 0.8976 1.5939 0.4537 H 1 UNK 0.0584 11 H3 4.9606 0.9976 0.4279 H 1 UNK 0.0871 12 H4 4.8777 -0.6681 -0.0726 H 1 UNK 0.0871 13 H5 2.3857 0.8727 -2.5040 H 1 UNK 0.0587 14 H6 2.6024 2.0934 -1.3347 H 1 UNK 0.0587 15 H7 1.9148 -0.8116 -0.9222 H 1 UNK 0.0643 @BOND 1 6 5 1 2 6 7 1 3 5 4 1 4 1 2 1 5 7 2 1 6 7 3 1 7 4 3 1 8 1 8 1 9 2 9 1 10 2 10 1 11 4 11 1 12 4 12 1 13 6 13 1 14 6 14 1 15 7 15 1 @MOLECULE FDBF00525 28 29 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.1030 0.7490 -1.1270 O.3 1 UNK -0.5068 2 N -8.2560 -0.7520 0.2170 N.4 1 UNK 0.2292 3 C -7.8540 0.2610 -0.7660 C.3 1 UNK -0.0175 4 C1 -6.4310 0.0040 -1.2690 C.3 1 UNK 0.0524 5 N1 -5.4980 -0.1020 -0.1410 N.pl3 1 UNK -0.3198 6 C2 -5.9050 -1.0100 0.9360 C.3 1 UNK 0.0524 7 C3 -7.3450 -0.7210 1.3670 C.3 1 UNK -0.0175 8 C4 -4.1380 0.1130 -0.3900 C.ar 1 UNK 0.0302 9 C5 -3.6000 -0.1960 -1.6390 C.ar 1 UNK -0.0372 10 C6 -2.2440 0.0170 -1.8870 C.ar 1 UNK -0.0184 11 C7 -1.4260 0.5400 -0.8850 C.ar 1 UNK 0.1170 12 C8 -1.9640 0.8500 0.3640 C.ar 1 UNK -0.0184 13 C9 -3.3200 0.6360 0.6120 C.ar 1 UNK -0.0372 14 H 0.2584 0.5408 -1.9660 H 1 UNK 0.2921 15 H1 -8.2231 -1.6751 -0.2158 H 1 UNK 0.2015 16 H2 -9.2048 -0.5538 0.5347 H 1 UNK 0.2015 17 H3 -8.5291 0.2307 -1.5956 H 1 UNK 0.0829 18 H4 -7.8807 1.2217 -0.2955 H 1 UNK 0.0829 19 H5 -6.1293 0.8133 -1.9006 H 1 UNK 0.0516 20 H6 -6.4183 -0.9155 -1.8160 H 1 UNK 0.0516 21 H7 -5.2533 -0.8764 1.7740 H 1 UNK 0.0516 22 H8 -5.8466 -2.0171 0.5794 H 1 UNK 0.0516 23 H9 -7.6526 -1.4603 2.0767 H 1 UNK 0.0829 24 H10 -7.3802 0.2556 1.8028 H 1 UNK 0.0829 25 H11 -4.2054 -0.5824 -2.3801 H 1 UNK 0.0637 26 H12 -1.8460 -0.2121 -2.8112 H 1 UNK 0.0655 27 H13 -1.3589 1.2377 1.1047 H 1 UNK 0.0655 28 H14 -3.7180 0.8645 1.5364 H 1 UNK 0.0637 @BOND 1 10 9 ar 2 10 11 ar 3 9 8 ar 4 4 3 1 5 4 5 1 6 1 11 1 7 11 12 ar 8 3 2 1 9 8 5 1 10 8 13 ar 11 5 6 1 12 2 7 1 13 12 13 ar 14 6 7 1 15 1 14 1 16 2 15 1 17 2 16 1 18 3 17 1 19 3 18 1 20 4 19 1 21 4 20 1 22 6 21 1 23 6 22 1 24 7 23 1 25 7 24 1 26 9 25 1 27 10 26 1 28 12 27 1 29 13 28 1 @MOLECULE FDBF00526 18 18 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.1030 0.7490 -1.1270 O.3 1 UNK -0.3924 2 C 0.7860 0.6390 -0.0160 C.3 1 UNK 0.0727 3 O1 3.0840 0.1460 0.5580 O.3 1 UNK -0.3439 4 C1 4.3670 0.2720 -0.0880 C.3 1 UNK 0.1570 5 O2 4.1570 0.6960 -1.4500 O.3 1 UNK -0.3490 6 C2 2.7770 1.0550 -1.5250 C.3 1 UNK 0.0791 7 C3 2.1310 0.1510 -0.5080 C.3 1 UNK 0.1079 8 C4 5.1550 1.3580 0.6440 C.3 1 UNK -0.0136 9 H -0.9681 1.0616 -0.8191 H 1 UNK 0.2095 10 H1 0.3894 -0.0570 0.6933 H 1 UNK 0.0584 11 H2 0.8976 1.5939 0.4537 H 1 UNK 0.0584 12 H3 4.8945 -0.6588 -0.0700 H 1 UNK 0.0907 13 H4 2.3857 0.8727 -2.5040 H 1 UNK 0.0587 14 H5 2.6024 2.0934 -1.3347 H 1 UNK 0.0587 15 H6 1.9148 -0.8116 -0.9222 H 1 UNK 0.0643 16 H7 4.6087 2.2775 0.6127 H 1 UNK 0.0278 17 H8 6.1046 1.4910 0.1691 H 1 UNK 0.0278 18 H9 5.3034 1.0658 1.6626 H 1 UNK 0.0278 @BOND 1 6 5 1 2 6 7 1 3 5 4 1 4 1 2 1 5 7 2 1 6 7 3 1 7 4 3 1 8 4 8 1 9 1 9 1 10 2 10 1 11 2 11 1 12 4 12 1 13 6 13 1 14 6 14 1 15 7 15 1 16 8 16 1 17 8 17 1 18 8 18 1 @MOLECULE FDBF00527 31 32 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.1030 0.7490 -1.1270 O.3 1 UNK -0.4951 2 N -8.2560 -0.7520 0.2170 N.4 1 UNK 0.2292 3 C -7.8540 0.2610 -0.7660 C.3 1 UNK -0.0175 4 C1 -6.4310 0.0040 -1.2690 C.3 1 UNK 0.0524 5 N1 -5.4980 -0.1020 -0.1410 N.pl3 1 UNK -0.3198 6 C2 -5.9050 -1.0100 0.9360 C.3 1 UNK 0.0524 7 C3 -7.3450 -0.7210 1.3670 C.3 1 UNK -0.0175 8 C4 0.7860 0.6390 -0.0160 C.3 1 UNK 0.0788 9 C5 -4.1380 0.1130 -0.3900 C.ar 1 UNK 0.0302 10 C6 -3.6000 -0.1960 -1.6390 C.ar 1 UNK -0.0372 11 C7 -2.2440 0.0170 -1.8870 C.ar 1 UNK -0.0182 12 C8 -1.4260 0.5400 -0.8850 C.ar 1 UNK 0.1202 13 C9 -1.9640 0.8500 0.3640 C.ar 1 UNK -0.0182 14 C10 -3.3200 0.6360 0.6120 C.ar 1 UNK -0.0372 15 H -8.2231 -1.6751 -0.2158 H 1 UNK 0.2015 16 H1 -9.2048 -0.5538 0.5347 H 1 UNK 0.2015 17 H2 -8.5291 0.2307 -1.5956 H 1 UNK 0.0829 18 H3 -7.8807 1.2217 -0.2955 H 1 UNK 0.0829 19 H4 -6.1293 0.8133 -1.9006 H 1 UNK 0.0516 20 H5 -6.4183 -0.9155 -1.8160 H 1 UNK 0.0516 21 H6 -5.2533 -0.8764 1.7740 H 1 UNK 0.0516 22 H7 -5.8466 -2.0171 0.5794 H 1 UNK 0.0516 23 H8 -7.6526 -1.4603 2.0767 H 1 UNK 0.0829 24 H9 -7.3802 0.2556 1.8028 H 1 UNK 0.0829 25 H10 1.7882 0.8252 -0.3413 H 1 UNK 0.0660 26 H11 0.7220 -0.3465 0.3958 H 1 UNK 0.0660 27 H12 0.5143 1.3558 0.7305 H 1 UNK 0.0660 28 H13 -4.2054 -0.5824 -2.3801 H 1 UNK 0.0637 29 H14 -1.8460 -0.2121 -2.8112 H 1 UNK 0.0655 30 H15 -1.3589 1.2377 1.1047 H 1 UNK 0.0655 31 H16 -3.7180 0.8645 1.5364 H 1 UNK 0.0637 @BOND 1 11 10 ar 2 11 12 ar 3 10 9 ar 4 4 3 1 5 4 5 1 6 1 12 1 7 1 8 1 8 12 13 ar 9 3 2 1 10 9 5 1 11 9 14 ar 12 5 6 1 13 2 7 1 14 13 14 ar 15 6 7 1 16 2 15 1 17 2 16 1 18 3 17 1 19 3 18 1 20 4 19 1 21 4 20 1 22 6 21 1 23 6 22 1 24 7 23 1 25 7 24 1 26 8 25 1 27 8 26 1 28 8 27 1 29 10 28 1 30 11 29 1 31 13 30 1 32 14 31 1 @MOLECULE FDBF00528 25 26 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.1030 0.7490 -1.1270 O.3 1 UNK -0.3924 2 Cl 3.8420 -1.6590 2.2730 Cl 1 UNK -0.0830 3 C 4.9410 -1.9690 0.9780 C.ar 1 UNK 0.0503 4 C1 5.1240 -1.0470 -0.0530 C.ar 1 UNK 0.0262 5 C2 6.0190 -1.3250 -1.0860 C.ar 1 UNK -0.0510 6 C3 6.7300 -2.5250 -1.0890 C.ar 1 UNK -0.0429 7 C4 6.5470 -3.4470 -0.0580 C.ar 1 UNK 0.0424 8 Cl1 7.4260 -4.9260 -0.0610 Cl 1 UNK -0.0835 9 C5 5.6520 -3.1690 0.9750 C.ar 1 UNK -0.0246 10 O1 3.0840 0.1460 0.5580 O.3 1 UNK -0.3393 11 C6 4.3670 0.2720 -0.0880 C.3 1 UNK 0.1873 12 O2 4.1570 0.6960 -1.4500 O.3 1 UNK -0.3445 13 C7 2.7770 1.0550 -1.5250 C.3 1 UNK 0.0794 14 C8 2.1310 0.1510 -0.5080 C.3 1 UNK 0.1083 15 C9 0.7860 0.6390 -0.0160 C.3 1 UNK 0.0727 16 H -0.9681 1.0616 -0.8191 H 1 UNK 0.2095 17 H1 6.1552 -0.6427 -1.8482 H 1 UNK 0.0623 18 H2 7.3915 -2.7309 -1.8539 H 1 UNK 0.0632 19 H3 5.5158 -3.8513 1.7372 H 1 UNK 0.0647 20 H4 4.9575 0.9971 0.4320 H 1 UNK 0.0965 21 H5 2.3857 0.8727 -2.5040 H 1 UNK 0.0587 22 H6 2.6024 2.0934 -1.3347 H 1 UNK 0.0587 23 H7 1.9148 -0.8116 -0.9222 H 1 UNK 0.0643 24 H8 0.3894 -0.0570 0.6933 H 1 UNK 0.0584 25 H9 0.8976 1.5939 0.4537 H 1 UNK 0.0584 @BOND 1 13 12 1 2 13 14 1 3 12 11 1 4 1 15 1 5 6 5 ar 6 6 7 ar 7 5 4 ar 8 14 15 1 9 14 10 1 10 11 4 1 11 11 10 1 12 8 7 1 13 7 9 ar 14 4 3 ar 15 9 3 ar 16 3 2 1 17 1 16 1 18 5 17 1 19 6 18 1 20 9 19 1 21 11 20 1 22 13 21 1 23 13 22 1 24 14 23 1 25 15 24 1 26 15 25 1 @MOLECULE FDBF00529 37 38 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.1030 0.7490 -1.1270 O.3 1 UNK -0.5068 2 N -8.2560 -0.7520 0.2170 N.4 1 UNK 0.2392 3 C -7.8540 0.2610 -0.7660 C.3 1 UNK -0.0155 4 C1 -6.4310 0.0040 -1.2690 C.3 1 UNK 0.0525 5 N1 -5.4980 -0.1020 -0.1410 N.pl3 1 UNK -0.3198 6 C2 -5.9050 -1.0100 0.9360 C.3 1 UNK 0.0525 7 C3 -7.3450 -0.7210 1.3670 C.3 1 UNK -0.0155 8 C4 -4.1380 0.1130 -0.3900 C.ar 1 UNK 0.0302 9 C5 -3.6000 -0.1960 -1.6390 C.ar 1 UNK -0.0372 10 C6 -2.2440 0.0170 -1.8870 C.ar 1 UNK -0.0184 11 C7 -1.4260 0.5400 -0.8850 C.ar 1 UNK 0.1170 12 C8 -1.9640 0.8500 0.3640 C.ar 1 UNK -0.0184 13 C9 -3.3200 0.6360 0.6120 C.ar 1 UNK -0.0372 14 C10 -9.6350 -0.5280 0.6490 C.3 1 UNK -0.0265 15 C11 -10.0410 -1.5710 1.6870 C.3 1 UNK -0.0218 16 C12 -10.5600 -0.5730 -0.5630 C.3 1 UNK -0.0218 17 H 0.2584 0.5408 -1.9660 H 1 UNK 0.2921 18 H1 -8.2046 -1.6727 -0.2189 H 1 UNK 0.2037 19 H2 -8.5291 0.2307 -1.5956 H 1 UNK 0.0830 20 H3 -7.8807 1.2217 -0.2955 H 1 UNK 0.0830 21 H4 -6.1293 0.8133 -1.9006 H 1 UNK 0.0516 22 H5 -6.4183 -0.9155 -1.8160 H 1 UNK 0.0516 23 H6 -5.2533 -0.8764 1.7740 H 1 UNK 0.0516 24 H7 -5.8466 -2.0171 0.5794 H 1 UNK 0.0516 25 H8 -7.6526 -1.4603 2.0767 H 1 UNK 0.0830 26 H9 -7.3802 0.2556 1.8028 H 1 UNK 0.0830 27 H10 -4.2054 -0.5824 -2.3801 H 1 UNK 0.0637 28 H11 -1.8460 -0.2121 -2.8112 H 1 UNK 0.0655 29 H12 -1.3589 1.2377 1.1047 H 1 UNK 0.0655 30 H13 -3.7180 0.8645 1.5364 H 1 UNK 0.0637 31 H14 -9.7136 0.4365 1.1056 H 1 UNK 0.0846 32 H15 -9.9717 -2.5482 1.2567 H 1 UNK 0.0284 33 H16 -11.0480 -1.3896 1.9999 H 1 UNK 0.0284 34 H17 -9.3878 -1.5063 2.5320 H 1 UNK 0.0284 35 H18 -10.4906 -1.5336 -1.0292 H 1 UNK 0.0284 36 H19 -10.2701 0.1841 -1.2613 H 1 UNK 0.0284 37 H20 -11.5683 -0.4011 -0.2487 H 1 UNK 0.0284 @BOND 1 10 9 ar 2 10 11 ar 3 9 8 ar 4 4 3 1 5 4 5 1 6 1 11 1 7 11 12 ar 8 3 2 1 9 16 14 1 10 8 5 1 11 8 13 ar 12 5 6 1 13 2 14 1 14 2 7 1 15 12 13 ar 16 14 15 1 17 6 7 1 18 1 17 1 19 2 18 1 20 3 19 1 21 3 20 1 22 4 21 1 23 4 22 1 24 6 23 1 25 6 24 1 26 7 25 1 27 7 26 1 28 9 27 1 29 10 28 1 30 12 29 1 31 13 30 1 32 14 31 1 33 15 32 1 34 15 33 1 35 15 34 1 36 16 35 1 37 16 36 1 38 16 37 1 @MOLECULE FDBF00530 23 24 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.7860 0.6390 -0.0160 C.3 1 UNK -0.0364 2 O 3.0840 0.1460 0.5580 O.3 1 UNK -0.3442 3 C1 4.3670 0.2720 -0.0880 C.3 1 UNK 0.1790 4 O1 4.1570 0.6960 -1.4500 O.3 1 UNK -0.3469 5 C2 2.7770 1.0550 -1.5250 C.3 1 UNK 0.0767 6 C3 2.1310 0.1510 -0.5080 C.3 1 UNK 0.0823 7 C4 5.1550 1.3580 0.6440 C.3 1 UNK 0.0942 8 N 4.4570 2.6370 0.6460 N.ar 1 UNK -0.2472 9 N1 3.6080 2.9560 1.6350 N.ar 1 UNK -0.1583 10 C5 3.2130 4.1700 1.2480 C.ar 1 UNK 0.1379 11 N2 3.7600 4.6310 0.0850 N.ar 1 UNK -0.2228 12 C6 4.5420 3.6380 -0.2710 C.ar 1 UNK 0.1144 13 H 0.0872 0.6358 -0.8263 H 1 UNK 0.0255 14 H1 0.8852 1.6338 0.3654 H 1 UNK 0.0255 15 H2 0.4344 -0.0074 0.7608 H 1 UNK 0.0255 16 H3 4.8945 -0.6588 -0.0700 H 1 UNK 0.0929 17 H4 2.3857 0.8727 -2.5040 H 1 UNK 0.0586 18 H5 2.6024 2.0934 -1.3347 H 1 UNK 0.0586 19 H6 1.9148 -0.8116 -0.9222 H 1 UNK 0.0617 20 H7 6.1013 1.4825 0.1603 H 1 UNK 0.0560 21 H8 5.2756 1.0477 1.6609 H 1 UNK 0.0560 22 H9 2.5362 4.7261 1.7936 H 1 UNK 0.1065 23 H10 5.1315 3.6198 -1.1179 H 1 UNK 0.1044 @BOND 1 5 4 1 2 5 6 1 3 4 3 1 4 6 1 1 5 6 2 1 6 12 11 ar 7 12 8 ar 8 3 2 1 9 3 7 1 10 11 10 ar 11 7 8 1 12 8 9 ar 13 10 9 ar 14 1 13 1 15 1 14 1 16 1 15 1 17 3 16 1 18 5 17 1 19 5 18 1 20 6 19 1 21 7 20 1 22 7 21 1 23 10 22 1 24 12 23 1 @MOLECULE FDBF00531 25 26 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.1030 0.7490 -1.1270 O.3 1 UNK -0.4893 2 C 0.7860 0.6390 -0.0160 C.3 1 UNK 0.1179 3 O1 3.0840 0.1460 0.5580 O.3 1 UNK -0.3452 4 C1 4.3670 0.2720 -0.0880 C.3 1 UNK 0.1488 5 O2 4.1570 0.6960 -1.4500 O.3 1 UNK -0.3514 6 C2 2.7770 1.0550 -1.5250 C.3 1 UNK 0.0798 7 C3 2.1310 0.1510 -0.5080 C.3 1 UNK 0.1185 8 C4 -4.1380 0.1130 -0.3900 C.ar 1 UNK -0.0615 9 C5 -3.6000 -0.1960 -1.6390 C.ar 1 UNK -0.0583 10 C6 -2.2440 0.0170 -1.8870 C.ar 1 UNK -0.0199 11 C7 -1.4260 0.5400 -0.8850 C.ar 1 UNK 0.1206 12 C8 -1.9640 0.8500 0.3640 C.ar 1 UNK -0.0199 13 C9 -3.3200 0.6360 0.6120 C.ar 1 UNK -0.0583 14 H 0.3894 -0.0570 0.6933 H 1 UNK 0.0723 15 H1 0.8976 1.5939 0.4537 H 1 UNK 0.0723 16 H2 4.9606 0.9976 0.4279 H 1 UNK 0.0871 17 H3 4.8777 -0.6681 -0.0726 H 1 UNK 0.0871 18 H4 2.3857 0.8727 -2.5040 H 1 UNK 0.0588 19 H5 2.6024 2.0934 -1.3347 H 1 UNK 0.0588 20 H6 1.9148 -0.8116 -0.9222 H 1 UNK 0.0654 21 H7 -5.1412 -0.0452 -0.2069 H 1 UNK 0.0618 22 H8 -4.2054 -0.5824 -2.3801 H 1 UNK 0.0619 23 H9 -1.8460 -0.2121 -2.8112 H 1 UNK 0.0654 24 H10 -1.3589 1.2377 1.1047 H 1 UNK 0.0654 25 H11 -3.7180 0.8645 1.5364 H 1 UNK 0.0619 @BOND 1 10 9 ar 2 10 11 ar 3 9 8 ar 4 6 5 1 5 6 7 1 6 5 4 1 7 1 11 1 8 1 2 1 9 11 12 ar 10 7 2 1 11 7 3 1 12 8 13 ar 13 4 3 1 14 12 13 ar 15 2 14 1 16 2 15 1 17 4 16 1 18 4 17 1 19 6 18 1 20 6 19 1 21 7 20 1 22 8 21 1 23 9 22 1 24 10 23 1 25 12 24 1 26 13 25 1 @MOLECULE FDBF00532 40 41 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.7860 0.6390 -0.0160 C.3 1 UNK 0.0788 2 O -0.1030 0.7490 -1.1270 O.3 1 UNK -0.4951 3 N -8.2560 -0.7520 0.2170 N.4 1 UNK 0.2392 4 C1 -7.8540 0.2610 -0.7660 C.3 1 UNK -0.0155 5 C2 -6.4310 0.0040 -1.2690 C.3 1 UNK 0.0525 6 N1 -5.4980 -0.1020 -0.1410 N.pl3 1 UNK -0.3198 7 C3 -5.9050 -1.0100 0.9360 C.3 1 UNK 0.0525 8 C4 -7.3450 -0.7210 1.3670 C.3 1 UNK -0.0155 9 C5 -4.1380 0.1130 -0.3900 C.ar 1 UNK 0.0302 10 C6 -3.6000 -0.1960 -1.6390 C.ar 1 UNK -0.0372 11 C7 -2.2440 0.0170 -1.8870 C.ar 1 UNK -0.0182 12 C8 -1.4260 0.5400 -0.8850 C.ar 1 UNK 0.1202 13 C9 -1.9640 0.8500 0.3640 C.ar 1 UNK -0.0182 14 C10 -3.3200 0.6360 0.6120 C.ar 1 UNK -0.0372 15 C11 -9.6350 -0.5280 0.6490 C.3 1 UNK -0.0265 16 C12 -10.0410 -1.5710 1.6870 C.3 1 UNK -0.0218 17 C13 -10.5600 -0.5730 -0.5630 C.3 1 UNK -0.0218 18 H 1.7882 0.8252 -0.3413 H 1 UNK 0.0660 19 H1 0.7220 -0.3465 0.3958 H 1 UNK 0.0660 20 H2 0.5143 1.3558 0.7305 H 1 UNK 0.0660 21 H3 -8.2046 -1.6727 -0.2189 H 1 UNK 0.2037 22 H4 -8.5291 0.2307 -1.5956 H 1 UNK 0.0830 23 H5 -7.8807 1.2217 -0.2955 H 1 UNK 0.0830 24 H6 -6.1293 0.8133 -1.9006 H 1 UNK 0.0516 25 H7 -6.4183 -0.9155 -1.8160 H 1 UNK 0.0516 26 H8 -5.2533 -0.8764 1.7740 H 1 UNK 0.0516 27 H9 -5.8466 -2.0171 0.5794 H 1 UNK 0.0516 28 H10 -7.6526 -1.4603 2.0767 H 1 UNK 0.0830 29 H11 -7.3802 0.2556 1.8028 H 1 UNK 0.0830 30 H12 -4.2054 -0.5824 -2.3801 H 1 UNK 0.0637 31 H13 -1.8460 -0.2121 -2.8112 H 1 UNK 0.0655 32 H14 -1.3589 1.2377 1.1047 H 1 UNK 0.0655 33 H15 -3.7180 0.8645 1.5364 H 1 UNK 0.0637 34 H16 -9.7136 0.4365 1.1056 H 1 UNK 0.0846 35 H17 -9.9717 -2.5482 1.2567 H 1 UNK 0.0284 36 H18 -11.0480 -1.3896 1.9999 H 1 UNK 0.0284 37 H19 -9.3878 -1.5063 2.5320 H 1 UNK 0.0284 38 H20 -10.4906 -1.5336 -1.0292 H 1 UNK 0.0284 39 H21 -10.2701 0.1841 -1.2613 H 1 UNK 0.0284 40 H22 -11.5683 -0.4011 -0.2487 H 1 UNK 0.0284 @BOND 1 11 10 ar 2 11 12 ar 3 10 9 ar 4 5 4 1 5 5 6 1 6 2 12 1 7 2 1 1 8 12 13 ar 9 4 3 1 10 17 15 1 11 9 6 1 12 9 14 ar 13 6 7 1 14 3 15 1 15 3 8 1 16 13 14 ar 17 15 16 1 18 7 8 1 19 1 18 1 20 1 19 1 21 1 20 1 22 3 21 1 23 4 22 1 24 4 23 1 25 5 24 1 26 5 25 1 27 7 26 1 28 7 27 1 29 8 28 1 30 8 29 1 31 10 30 1 32 11 31 1 33 13 32 1 34 14 33 1 35 15 34 1 36 16 35 1 37 16 36 1 38 16 37 1 39 17 38 1 40 17 39 1 41 17 40 1 @MOLECULE FDBF00533 28 29 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.7860 0.6390 -0.0160 C.3 1 UNK 0.1179 2 O -0.1030 0.7490 -1.1270 O.3 1 UNK -0.4893 3 O1 3.0840 0.1460 0.5580 O.3 1 UNK -0.3428 4 C1 4.3670 0.2720 -0.0880 C.3 1 UNK 0.1571 5 O2 4.1570 0.6960 -1.4500 O.3 1 UNK -0.3489 6 C2 2.7770 1.0550 -1.5250 C.3 1 UNK 0.0801 7 C3 2.1310 0.1510 -0.5080 C.3 1 UNK 0.1188 8 C4 5.1550 1.3580 0.6440 C.3 1 UNK -0.0136 9 C5 -4.1380 0.1130 -0.3900 C.ar 1 UNK -0.0615 10 C6 -3.6000 -0.1960 -1.6390 C.ar 1 UNK -0.0583 11 C7 -2.2440 0.0170 -1.8870 C.ar 1 UNK -0.0199 12 C8 -1.4260 0.5400 -0.8850 C.ar 1 UNK 0.1206 13 C9 -1.9640 0.8500 0.3640 C.ar 1 UNK -0.0199 14 C10 -3.3200 0.6360 0.6120 C.ar 1 UNK -0.0583 15 H 0.3894 -0.0570 0.6933 H 1 UNK 0.0723 16 H1 0.8976 1.5939 0.4537 H 1 UNK 0.0723 17 H2 4.8945 -0.6588 -0.0700 H 1 UNK 0.0907 18 H3 2.3857 0.8727 -2.5040 H 1 UNK 0.0588 19 H4 2.6024 2.0934 -1.3347 H 1 UNK 0.0588 20 H5 1.9148 -0.8116 -0.9222 H 1 UNK 0.0654 21 H6 4.6087 2.2775 0.6127 H 1 UNK 0.0278 22 H7 6.1046 1.4910 0.1691 H 1 UNK 0.0278 23 H8 5.3034 1.0658 1.6626 H 1 UNK 0.0278 24 H9 -5.1412 -0.0452 -0.2069 H 1 UNK 0.0618 25 H10 -4.2054 -0.5824 -2.3801 H 1 UNK 0.0619 26 H11 -1.8460 -0.2121 -2.8112 H 1 UNK 0.0654 27 H12 -1.3589 1.2377 1.1047 H 1 UNK 0.0654 28 H13 -3.7180 0.8645 1.5364 H 1 UNK 0.0619 @BOND 1 11 10 ar 2 11 12 ar 3 10 9 ar 4 6 5 1 5 6 7 1 6 5 4 1 7 2 12 1 8 2 1 1 9 12 13 ar 10 7 1 1 11 7 3 1 12 9 14 ar 13 4 3 1 14 4 8 1 15 13 14 ar 16 1 15 1 17 1 16 1 18 4 17 1 19 6 18 1 20 6 19 1 21 7 20 1 22 8 21 1 23 8 22 1 24 8 23 1 25 9 24 1 26 10 25 1 27 11 26 1 28 13 27 1 29 14 28 1 @MOLECULE FDBF00534 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.0840 0.1460 0.5580 O.3 1 UNK -0.3518 2 C 4.3670 0.2720 -0.0880 C.3 1 UNK 0.1483 3 O1 4.1570 0.6960 -1.4500 O.3 1 UNK -0.3518 4 C1 2.7770 1.0550 -1.5250 C.3 1 UNK 0.0738 5 C2 2.1310 0.1510 -0.5080 C.3 1 UNK 0.0738 6 H 4.8698 -0.6724 -0.0780 H 1 UNK 0.0871 7 H1 4.9678 0.9902 0.4298 H 1 UNK 0.0871 8 H2 2.3857 0.8727 -2.5040 H 1 UNK 0.0584 9 H3 2.6024 2.0934 -1.3347 H 1 UNK 0.0584 10 H4 1.1908 0.5453 -0.1832 H 1 UNK 0.0584 11 H5 1.9118 -0.8256 -0.8863 H 1 UNK 0.0584 @BOND 1 1 2 1 2 1 5 1 3 2 3 1 4 3 4 1 5 4 5 1 6 2 6 1 7 2 7 1 8 4 8 1 9 4 9 1 10 5 10 1 11 5 11 1 @MOLECULE FDBF00535 21 22 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.2800 -0.3740 -0.0300 C.ar 1 UNK -0.0183 2 C1 -1.5010 -1.3400 0.9520 C.ar 1 UNK -0.0563 3 C2 -2.6680 -2.1030 0.9300 C.ar 1 UNK -0.0614 4 C3 -3.6140 -1.9010 -0.0750 C.ar 1 UNK -0.0617 5 C4 -3.3930 -0.9360 -1.0580 C.ar 1 UNK -0.0614 6 C5 -2.2260 -0.1730 -1.0350 C.ar 1 UNK -0.0563 7 O -0.1230 1.0450 2.3890 O.2 1 UNK -0.2729 8 C6 -0.0450 1.4070 1.2210 C.2 1 UNK 0.2453 9 N -0.0000 2.7130 0.7980 N.am 1 UNK -0.2384 10 C7 0.0520 2.7940 -0.5700 C.2 1 UNK 0.3068 11 O1 0.0900 3.8140 -1.2440 O.2 1 UNK -0.2524 12 N1 0.0500 1.4870 -1.0510 N.am 1 UNK -0.2838 13 C8 0.0040 0.4650 -0.0050 C.3 1 UNK 0.1265 14 H -0.8006 -1.4900 1.6949 H 1 UNK 0.0621 15 H1 -2.8317 -2.8169 1.6570 H 1 UNK 0.0618 16 H2 -4.4777 -2.4656 -0.0914 H 1 UNK 0.0618 17 H3 -4.0928 -0.7869 -1.8017 H 1 UNK 0.0618 18 H4 -2.0622 0.5408 -1.7621 H 1 UNK 0.0621 19 H5 -0.0045 3.4918 1.4002 H 1 UNK 0.1591 20 H6 0.0772 1.2698 -2.0109 H 1 UNK 0.1513 21 H7 0.7949 -0.2534 -0.0630 H 1 UNK 0.0646 @BOND 1 11 10 2 2 5 6 ar 3 5 4 ar 4 12 10 am 5 12 13 1 6 6 1 ar 7 10 9 am 8 4 3 ar 9 1 13 1 10 1 2 ar 11 13 8 1 12 9 8 am 13 3 2 ar 14 8 7 2 15 2 14 1 16 3 15 1 17 4 16 1 18 5 17 1 19 6 18 1 20 9 19 1 21 12 20 1 22 13 21 1 @MOLECULE FDBF00536 21 22 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.2780 -0.3790 -0.1090 C.ar 1 UNK -0.0183 2 C1 1.4960 -1.1880 -1.2270 C.ar 1 UNK -0.0563 3 C2 2.6570 -1.9560 -1.3220 C.ar 1 UNK -0.0614 4 C3 3.6040 -1.9180 -0.2990 C.ar 1 UNK -0.0617 5 C4 3.3900 -1.1120 0.8190 C.ar 1 UNK -0.0614 6 C5 2.2300 -0.3440 0.9140 C.ar 1 UNK -0.0563 7 O -0.1230 1.0450 2.3890 O.2 1 UNK -0.2729 8 C6 -0.0450 1.4070 1.2210 C.2 1 UNK 0.2453 9 N -0.0000 2.7130 0.7980 N.am 1 UNK -0.2384 10 C7 0.0520 2.7940 -0.5700 C.2 1 UNK 0.3068 11 O1 0.0900 3.8140 -1.2440 O.2 1 UNK -0.2524 12 N1 0.0500 1.4870 -1.0510 N.am 1 UNK -0.2838 13 C8 0.0040 0.4650 -0.0050 C.3 1 UNK 0.1265 14 H 0.7962 -1.2176 -1.9849 H 1 UNK 0.0621 15 H1 2.8149 -2.5522 -2.1494 H 1 UNK 0.0618 16 H2 4.4628 -2.4860 -0.3691 H 1 UNK 0.0618 17 H3 4.0905 -1.0840 1.5763 H 1 UNK 0.0618 18 H4 2.0739 0.2519 1.7419 H 1 UNK 0.0621 19 H5 -0.0045 3.4918 1.4002 H 1 UNK 0.1591 20 H6 0.0772 1.2698 -2.0109 H 1 UNK 0.1513 21 H7 -0.7874 -0.2550 -0.0143 H 1 UNK 0.0646 @BOND 1 3 2 ar 2 3 4 ar 3 11 10 2 4 2 1 ar 5 12 10 am 6 12 13 1 7 10 9 am 8 4 5 ar 9 1 13 1 10 1 6 ar 11 13 8 1 12 9 8 am 13 5 6 ar 14 8 7 2 15 2 14 1 16 3 15 1 17 4 16 1 18 5 17 1 19 6 18 1 20 9 19 1 21 12 20 1 22 13 21 1 @MOLECULE FDBF00537 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.1230 1.0450 2.3890 O.2 1 UNK -0.2689 2 C -0.0450 1.4070 1.2210 C.2 1 UNK 0.2602 3 N -0.0000 2.7130 0.7980 N.am 1 UNK -0.2339 4 C1 0.0520 2.7940 -0.5700 C.2 1 UNK 0.3298 5 O1 0.0900 3.8140 -1.2440 O.2 1 UNK -0.2502 6 N1 0.0500 1.4870 -1.0510 N.am 1 UNK -0.1660 7 C2 0.0040 0.4650 -0.0050 C.2 1 UNK 0.0839 8 H -0.0045 3.4918 1.4002 H 1 UNK 0.1595 9 H1 0.0042 -0.5652 -0.0662 H 1 UNK 0.0856 @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 2 8 3 8 1 9 7 9 1 @MOLECULE FDBF00538 17 17 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.9020 -0.3170 -0.1290 C.ar 1 UNK -0.0254 2 C1 -2.5660 -0.2250 -1.3360 C.ar 1 UNK -0.0512 3 C2 -3.9480 -0.0330 -1.3350 C.ar 1 UNK -0.0196 4 C3 -4.6380 0.0630 -0.1270 C.ar 1 UNK 0.1169 5 C4 -3.9460 -0.0330 1.0810 C.ar 1 UNK -0.0196 6 C5 -2.5650 -0.2250 1.0800 C.ar 1 UNK -0.0512 7 O -5.9860 0.2500 -0.1270 O.3 1 UNK -0.5068 8 C6 -0.4340 -0.5220 -0.1290 C.2 1 UNK -0.0617 9 C7 0.4340 0.5210 -0.1290 C.2 1 UNK -0.0981 10 H -2.0479 -0.2972 -2.2256 H 1 UNK 0.0625 11 H1 -4.4596 0.0380 -2.2284 H 1 UNK 0.0654 12 H2 -4.4564 0.0381 1.9751 H 1 UNK 0.0654 13 H3 -2.0457 -0.2973 1.9689 H 1 UNK 0.0625 14 H4 -6.4501 0.3144 -0.9385 H 1 UNK 0.2921 15 H5 -0.0618 -1.4845 -0.1290 H 1 UNK 0.0618 16 H6 0.0771 1.4893 -0.1290 H 1 UNK 0.0535 17 H7 1.4510 0.3459 -0.1290 H 1 UNK 0.0535 @BOND 1 2 3 ar 2 2 1 ar 3 3 4 ar 4 1 8 1 5 1 6 ar 6 8 9 2 7 4 7 1 8 4 5 ar 9 6 5 ar 10 2 10 1 11 3 11 1 12 5 12 1 13 6 13 1 14 7 14 1 15 8 15 1 16 9 16 1 17 9 17 1 @MOLECULE FDBF00539 23 23 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.9020 -0.3170 -0.1290 C.ar 1 UNK -0.0222 2 C1 -2.5660 -0.2250 -1.3360 C.ar 1 UNK -0.0509 3 C2 -3.9480 -0.0330 -1.3350 C.ar 1 UNK -0.0196 4 C3 -4.6380 0.0630 -0.1270 C.ar 1 UNK 0.1169 5 C4 -3.9460 -0.0330 1.0810 C.ar 1 UNK -0.0196 6 C5 -2.5650 -0.2250 1.0800 C.ar 1 UNK -0.0509 7 O -5.9860 0.2500 -0.1270 O.3 1 UNK -0.5068 8 C6 -0.4340 -0.5220 -0.1290 C.2 1 UNK -0.0476 9 C7 0.4340 0.5210 -0.1290 C.2 1 UNK -0.0949 10 C8 -0.0170 -1.9790 -0.1820 C.3 1 UNK -0.0305 11 C9 0.1890 -2.5720 1.2060 C.3 1 UNK -0.0613 12 H -2.0479 -0.2972 -2.2256 H 1 UNK 0.0625 13 H1 -4.4596 0.0380 -2.2284 H 1 UNK 0.0654 14 H2 -4.4564 0.0381 1.9751 H 1 UNK 0.0654 15 H3 -2.0457 -0.2973 1.9689 H 1 UNK 0.0625 16 H4 -6.4501 0.3144 -0.9385 H 1 UNK 0.2921 17 H5 1.4510 0.3459 -0.1290 H 1 UNK 0.0538 18 H6 0.0771 1.4893 -0.1290 H 1 UNK 0.0538 19 H7 0.9000 -2.0549 -0.7282 H 1 UNK 0.0311 20 H8 -0.8024 -2.5272 -0.6590 H 1 UNK 0.0311 21 H9 0.9711 -2.0417 1.7079 H 1 UNK 0.0233 22 H10 0.4579 -3.6038 1.1167 H 1 UNK 0.0233 23 H11 -0.7174 -2.4870 1.7683 H 1 UNK 0.0233 @BOND 1 2 3 ar 2 2 1 ar 3 3 4 ar 4 10 8 1 5 10 11 1 6 1 8 1 7 1 6 ar 8 8 9 2 9 4 7 1 10 4 5 ar 11 6 5 ar 12 2 12 1 13 3 13 1 14 5 14 1 15 6 15 1 16 7 16 1 17 9 17 1 18 9 18 1 19 10 19 1 20 10 20 1 21 11 21 1 22 11 22 1 23 11 23 1 @MOLECULE FDBF00540 23 23 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.9020 0.3170 -0.1290 C.ar 1 UNK -0.0251 2 C1 2.5660 0.2240 -1.3370 C.ar 1 UNK -0.0512 3 C2 3.9480 0.0320 -1.3350 C.ar 1 UNK -0.0196 4 C3 4.6380 -0.0630 -0.1270 C.ar 1 UNK 0.1169 5 C4 3.9460 0.0340 1.0810 C.ar 1 UNK -0.0196 6 C5 2.5640 0.2260 1.0790 C.ar 1 UNK -0.0512 7 O 5.9860 -0.2500 -0.1270 O.3 1 UNK -0.5068 8 C6 -0.4340 -0.5220 -0.1290 C.2 1 UNK -0.0837 9 C7 0.4340 0.5210 -0.1290 C.2 1 UNK -0.0585 10 C8 -0.0170 -1.9790 -0.1820 C.3 1 UNK -0.0373 11 C9 0.1890 -2.5720 1.2060 C.3 1 UNK -0.0618 12 H 2.0480 0.2954 -2.2267 H 1 UNK 0.0625 13 H1 4.4599 -0.0398 -2.2282 H 1 UNK 0.0654 14 H2 4.4562 -0.0362 1.9753 H 1 UNK 0.0654 15 H3 2.0443 0.2989 1.9676 H 1 UNK 0.0625 16 H4 6.4500 -0.3150 -0.9385 H 1 UNK 0.2921 17 H5 -1.4432 -0.3100 -0.0904 H 1 UNK 0.0572 18 H6 0.0615 1.4834 -0.1290 H 1 UNK 0.0620 19 H7 0.9000 -2.0549 -0.7282 H 1 UNK 0.0305 20 H8 -0.8024 -2.5272 -0.6590 H 1 UNK 0.0305 21 H9 0.9711 -2.0417 1.7079 H 1 UNK 0.0233 22 H10 0.4579 -3.6038 1.1167 H 1 UNK 0.0233 23 H11 -0.7174 -2.4870 1.7683 H 1 UNK 0.0233 @BOND 1 2 3 ar 2 2 1 ar 3 3 4 ar 4 10 8 1 5 10 11 1 6 1 9 1 7 1 6 ar 8 8 9 2 9 4 7 1 10 4 5 ar 11 6 5 ar 12 2 12 1 13 3 13 1 14 5 14 1 15 6 15 1 16 7 16 1 17 8 17 1 18 9 18 1 19 10 19 1 20 10 20 1 21 11 21 1 22 11 22 1 23 11 23 1 @MOLECULE FDBF00541 22 23 0 0 0 SMALL GASTEIGER @ATOM 1 Cl 0.6460 -0.1890 2.7630 Cl 1 UNK -0.0832 2 C 1.2610 -1.1960 1.5030 C.ar 1 UNK 0.0458 3 C1 0.9180 -1.1180 0.2110 C.ar 1 UNK -0.0095 4 C2 1.3570 -1.8700 -0.8150 C.ar 1 UNK -0.0555 5 C3 2.2890 -2.8560 -0.4900 C.ar 1 UNK -0.0614 6 C4 2.7070 -3.0110 0.8320 C.ar 1 UNK -0.0604 7 C5 2.1920 -2.1820 1.8280 C.ar 1 UNK -0.0431 8 N -0.4390 -0.0900 -1.7150 N.ar 1 UNK -0.3324 9 C6 -0.1080 0.8550 -2.5650 C.ar 1 UNK 0.0244 10 C7 -0.5570 0.3260 -3.7520 C.ar 1 UNK 0.0454 11 N1 -1.1340 -0.9040 -3.5600 N.ar 1 UNK -0.2441 12 C8 -1.0360 -1.1220 -2.2670 C.ar 1 UNK 0.0962 13 C9 -0.1540 0.0030 -0.2080 C.3 1 UNK 0.0505 14 H 1.0251 -1.7264 -1.7816 H 1 UNK 0.0621 15 H1 2.6690 -3.4703 -1.2270 H 1 UNK 0.0618 16 H2 3.3974 -3.7393 1.0728 H 1 UNK 0.0618 17 H3 2.5000 -2.2982 2.8061 H 1 UNK 0.0632 18 H4 0.3639 1.7557 -2.3887 H 1 UNK 0.0825 19 H5 -0.4712 0.7933 -4.6682 H 1 UNK 0.0845 20 H6 -1.3714 -1.9618 -1.7698 H 1 UNK 0.1029 21 H7 -1.0622 -0.1525 0.3359 H 1 UNK 0.0542 22 H8 0.2395 0.9718 0.0189 H 1 UNK 0.0542 @BOND 1 10 11 ar 2 10 9 ar 3 11 12 ar 4 9 8 ar 5 12 8 ar 6 8 13 1 7 4 5 ar 8 4 3 ar 9 5 6 ar 10 13 3 1 11 3 2 ar 12 6 7 ar 13 2 7 ar 14 2 1 1 15 4 14 1 16 5 15 1 17 6 16 1 18 7 17 1 19 9 18 1 20 10 19 1 21 12 20 1 22 13 21 1 23 13 22 1 @MOLECULE FDBF00542 22 23 0 0 0 SMALL GASTEIGER @ATOM 1 N -0.4390 -0.0900 -1.7150 N.ar 1 UNK -0.3325 2 C -0.1080 0.8550 -2.5650 C.ar 1 UNK 0.0244 3 C1 -0.5570 0.3260 -3.7520 C.ar 1 UNK 0.0454 4 N1 -1.1340 -0.9040 -3.5600 N.ar 1 UNK -0.2441 5 C2 -1.0360 -1.1220 -2.2670 C.ar 1 UNK 0.0962 6 C3 -0.1540 0.0030 -0.2080 C.3 1 UNK 0.0492 7 C4 -1.4990 -0.0740 0.4300 C.ar 1 UNK -0.0277 8 C5 -2.4570 0.9030 0.1600 C.ar 1 UNK -0.0569 9 C6 -3.7160 0.8310 0.7570 C.ar 1 UNK -0.0614 10 C7 -4.0160 -0.2190 1.6250 C.ar 1 UNK -0.0617 11 C8 -3.0580 -1.1960 1.8960 C.ar 1 UNK -0.0614 12 C9 -1.8000 -1.1240 1.2990 C.ar 1 UNK -0.0569 13 H 0.3639 1.7557 -2.3887 H 1 UNK 0.0825 14 H1 -0.4712 0.7933 -4.6682 H 1 UNK 0.0845 15 H2 -1.3714 -1.9618 -1.7698 H 1 UNK 0.1029 16 H3 0.3253 0.9295 0.0301 H 1 UNK 0.0541 17 H4 0.5028 -0.7707 0.1310 H 1 UNK 0.0541 18 H5 -2.2344 1.6798 -0.4819 H 1 UNK 0.0621 19 H6 -4.4247 1.5539 0.5566 H 1 UNK 0.0618 20 H7 -4.9471 -0.2730 2.0668 H 1 UNK 0.0618 21 H8 -3.2804 -1.9723 2.5385 H 1 UNK 0.0618 22 H9 -1.0915 -1.8470 1.4996 H 1 UNK 0.0621 @BOND 1 3 4 ar 2 3 2 ar 3 4 5 ar 4 2 1 ar 5 5 1 ar 6 1 6 1 7 6 7 1 8 8 7 ar 9 8 9 ar 10 7 12 ar 11 9 10 ar 12 12 11 ar 13 10 11 ar 14 2 13 1 15 3 14 1 16 5 15 1 17 6 16 1 18 6 17 1 19 8 18 1 20 9 19 1 21 10 20 1 22 11 21 1 23 12 22 1 @MOLECULE FDBF00543 32 34 0 0 0 SMALL GASTEIGER @ATOM 1 Cl 0.6460 -0.1890 2.7630 Cl 1 UNK -0.0832 2 C 1.2610 -1.1960 1.5030 C.ar 1 UNK 0.0464 3 C1 0.9180 -1.1180 0.2110 C.ar 1 UNK -0.0020 4 C2 1.3570 -1.8700 -0.8150 C.ar 1 UNK -0.0549 5 C3 2.2890 -2.8560 -0.4900 C.ar 1 UNK -0.0613 6 C4 2.7070 -3.0110 0.8320 C.ar 1 UNK -0.0604 7 C5 2.1920 -2.1820 1.8280 C.ar 1 UNK -0.0430 8 N -0.4390 -0.0900 -1.7150 N.ar 1 UNK -0.3253 9 C6 -0.1080 0.8550 -2.5650 C.ar 1 UNK 0.0250 10 C7 -0.5570 0.3260 -3.7520 C.ar 1 UNK 0.0454 11 N1 -1.1340 -0.9040 -3.5600 N.ar 1 UNK -0.2440 12 C8 -1.0360 -1.1220 -2.2670 C.ar 1 UNK 0.0967 13 C9 -0.1540 0.0030 -0.2080 C.3 1 UNK 0.0869 14 C10 -1.4990 -0.0740 0.4300 C.ar 1 UNK -0.0203 15 C11 -2.4570 0.9030 0.1600 C.ar 1 UNK -0.0563 16 C12 -3.7160 0.8310 0.7570 C.ar 1 UNK -0.0614 17 C13 -4.0160 -0.2190 1.6250 C.ar 1 UNK -0.0617 18 C14 -3.0580 -1.1960 1.8960 C.ar 1 UNK -0.0614 19 C15 -1.8000 -1.1240 1.2990 C.ar 1 UNK -0.0563 20 H 1.0251 -1.7264 -1.7816 H 1 UNK 0.0621 21 H1 2.6690 -3.4703 -1.2270 H 1 UNK 0.0618 22 H2 3.3974 -3.7393 1.0728 H 1 UNK 0.0618 23 H3 2.5000 -2.2982 2.8061 H 1 UNK 0.0632 24 H4 0.3639 1.7557 -2.3887 H 1 UNK 0.0825 25 H5 -0.4712 0.7933 -4.6682 H 1 UNK 0.0845 26 H6 -1.3714 -1.9618 -1.7698 H 1 UNK 0.1029 27 H7 0.3157 0.9074 0.1181 H 1 UNK 0.0629 28 H8 -2.2344 1.6798 -0.4819 H 1 UNK 0.0621 29 H9 -4.4247 1.5539 0.5566 H 1 UNK 0.0618 30 H10 -4.9471 -0.2730 2.0668 H 1 UNK 0.0618 31 H11 -3.2804 -1.9723 2.5385 H 1 UNK 0.0618 32 H12 -1.0915 -1.8470 1.4996 H 1 UNK 0.0621 @BOND 1 10 11 ar 2 10 9 ar 3 11 12 ar 4 9 8 ar 5 12 8 ar 6 8 13 1 7 4 5 ar 8 4 3 ar 9 5 6 ar 10 13 3 1 11 13 14 1 12 15 14 ar 13 15 16 ar 14 3 2 ar 15 14 19 ar 16 16 17 ar 17 6 7 ar 18 19 18 ar 19 2 7 ar 20 2 1 1 21 17 18 ar 22 4 20 1 23 5 21 1 24 6 22 1 25 7 23 1 26 9 24 1 27 10 25 1 28 12 26 1 29 13 27 1 30 15 28 1 31 16 29 1 32 17 30 1 33 18 31 1 34 19 32 1 @MOLECULE FDBF00544 32 34 0 0 0 SMALL GASTEIGER @ATOM 1 Cl 0.6460 -0.1890 2.7630 Cl 1 UNK -0.0832 2 C 1.2610 -1.1960 1.5030 C.ar 1 UNK 0.0464 3 C1 0.9180 -1.1180 0.2110 C.ar 1 UNK -0.0020 4 C2 1.3570 -1.8700 -0.8150 C.ar 1 UNK -0.0549 5 C3 2.2890 -2.8560 -0.4900 C.ar 1 UNK -0.0613 6 C4 2.7070 -3.0110 0.8320 C.ar 1 UNK -0.0604 7 C5 2.1920 -2.1820 1.8280 C.ar 1 UNK -0.0430 8 N -0.4390 -0.0900 -1.7150 N.ar 1 UNK -0.3253 9 C6 -0.1080 0.8550 -2.5650 C.ar 1 UNK 0.0250 10 C7 -0.5570 0.3260 -3.7520 C.ar 1 UNK 0.0454 11 N1 -1.1340 -0.9040 -3.5600 N.ar 1 UNK -0.2440 12 C8 -1.0360 -1.1220 -2.2670 C.ar 1 UNK 0.0967 13 C9 -0.1540 0.0030 -0.2080 C.3 1 UNK 0.0869 14 C10 0.7250 1.3130 0.0980 C.ar 1 UNK -0.0203 15 C11 0.1560 2.2190 0.9060 C.ar 1 UNK -0.0563 16 C12 0.9180 3.3570 1.1720 C.ar 1 UNK -0.0614 17 C13 2.1860 3.4940 0.6070 C.ar 1 UNK -0.0617 18 C14 2.6920 2.4940 -0.2240 C.ar 1 UNK -0.0614 19 C15 1.9290 1.3560 -0.4900 C.ar 1 UNK -0.0563 20 H 1.0251 -1.7264 -1.7816 H 1 UNK 0.0621 21 H1 2.6690 -3.4703 -1.2270 H 1 UNK 0.0618 22 H2 3.3974 -3.7393 1.0728 H 1 UNK 0.0618 23 H3 2.5000 -2.2982 2.8061 H 1 UNK 0.0632 24 H4 0.3639 1.7557 -2.3887 H 1 UNK 0.0825 25 H5 -0.4712 0.7933 -4.6682 H 1 UNK 0.0845 26 H6 -1.3714 -1.9618 -1.7698 H 1 UNK 0.1029 27 H7 -1.1042 -0.0496 0.2811 H 1 UNK 0.0629 28 H8 -0.7857 2.0833 1.3058 H 1 UNK 0.0621 29 H9 0.5438 4.0970 1.7864 H 1 UNK 0.0618 30 H10 2.7501 4.3355 0.8038 H 1 UNK 0.0618 31 H11 3.6301 2.5957 -0.6418 H 1 UNK 0.0618 32 H12 2.2697 0.5965 -1.1000 H 1 UNK 0.0621 @BOND 1 10 11 ar 2 10 9 ar 3 11 12 ar 4 9 8 ar 5 12 8 ar 6 8 13 1 7 4 5 ar 8 4 3 ar 9 19 18 ar 10 19 14 ar 11 5 6 ar 12 18 17 ar 13 13 14 1 14 13 3 1 15 14 15 ar 16 3 2 ar 17 17 16 ar 18 6 7 ar 19 15 16 ar 20 2 7 ar 21 2 1 1 22 4 20 1 23 5 21 1 24 6 22 1 25 7 23 1 26 9 24 1 27 10 25 1 28 12 26 1 29 13 27 1 30 15 28 1 31 16 29 1 32 17 30 1 33 18 31 1 34 19 32 1 @MOLECULE FDBF00545 32 34 0 0 0 SMALL GASTEIGER @ATOM 1 N -0.4390 -0.0900 -1.7150 N.ar 1 UNK -0.3254 2 C -0.1080 0.8550 -2.5650 C.ar 1 UNK 0.0250 3 C1 -0.5570 0.3260 -3.7520 C.ar 1 UNK 0.0454 4 N1 -1.1340 -0.9040 -3.5600 N.ar 1 UNK -0.2440 5 C2 -1.0360 -1.1220 -2.2670 C.ar 1 UNK 0.0967 6 C3 -0.1540 0.0030 -0.2080 C.3 1 UNK 0.0855 7 C4 -1.4990 -0.0740 0.4300 C.ar 1 UNK -0.0203 8 C5 -2.4570 0.9030 0.1600 C.ar 1 UNK -0.0563 9 C6 -3.7160 0.8310 0.7570 C.ar 1 UNK -0.0614 10 C7 -4.0160 -0.2190 1.6250 C.ar 1 UNK -0.0617 11 C8 -3.0580 -1.1960 1.8960 C.ar 1 UNK -0.0614 12 C9 -1.8000 -1.1240 1.2990 C.ar 1 UNK -0.0563 13 C10 0.7250 1.3130 0.0980 C.ar 1 UNK -0.0203 14 C11 0.1560 2.2190 0.9060 C.ar 1 UNK -0.0563 15 C12 0.9180 3.3570 1.1720 C.ar 1 UNK -0.0614 16 C13 2.1860 3.4940 0.6070 C.ar 1 UNK -0.0617 17 C14 2.6920 2.4940 -0.2240 C.ar 1 UNK -0.0614 18 C15 1.9290 1.3560 -0.4900 C.ar 1 UNK -0.0563 19 H 0.3639 1.7557 -2.3887 H 1 UNK 0.0825 20 H1 -0.4712 0.7933 -4.6682 H 1 UNK 0.0845 21 H2 -1.3714 -1.9618 -1.7698 H 1 UNK 0.1029 22 H3 0.4499 -0.7821 0.1967 H 1 UNK 0.0628 23 H4 -2.2344 1.6798 -0.4819 H 1 UNK 0.0621 24 H5 -4.4247 1.5539 0.5566 H 1 UNK 0.0618 25 H6 -4.9471 -0.2730 2.0668 H 1 UNK 0.0618 26 H7 -3.2804 -1.9723 2.5385 H 1 UNK 0.0618 27 H8 -1.0915 -1.8470 1.4996 H 1 UNK 0.0621 28 H9 -0.7857 2.0833 1.3058 H 1 UNK 0.0621 29 H10 0.5438 4.0970 1.7864 H 1 UNK 0.0618 30 H11 2.7501 4.3355 0.8038 H 1 UNK 0.0618 31 H12 3.6301 2.5957 -0.6418 H 1 UNK 0.0618 32 H13 2.2697 0.5965 -1.1000 H 1 UNK 0.0621 @BOND 1 3 4 ar 2 3 2 ar 3 4 5 ar 4 2 1 ar 5 5 1 ar 6 1 6 1 7 18 17 ar 8 18 13 ar 9 17 16 ar 10 6 13 1 11 6 7 1 12 13 14 ar 13 8 7 ar 14 8 9 ar 15 7 12 ar 16 16 15 ar 17 9 10 ar 18 14 15 ar 19 12 11 ar 20 10 11 ar 21 2 19 1 22 3 20 1 23 5 21 1 24 6 22 1 25 8 23 1 26 9 24 1 27 10 25 1 28 11 26 1 29 12 27 1 30 14 28 1 31 15 29 1 32 16 30 1 33 17 31 1 34 18 32 1 @MOLECULE FDBF00546 23 25 0 0 0 SMALL GASTEIGER @ATOM 1 Cl 2.4960 -2.5150 -0.0000 Cl 1 UNK -0.0815 2 C 2.1790 -0.8030 -0.0000 C.ar 1 UNK 0.0683 3 C1 0.8600 -0.3320 0.0000 C.ar 1 UNK 0.0402 4 C2 -0.2860 -1.3190 -0.0000 C.3 1 UNK 0.0907 5 N -1.5650 -0.6490 -0.0000 N.pl3 1 UNK -0.2118 6 C3 -1.7910 0.7040 -0.0010 C.2 1 UNK 0.3703 7 N1 -0.7070 1.5400 0.0000 N.pl3 1 UNK -0.2072 8 C4 0.6140 1.0560 0.0000 C.ar 1 UNK 0.0989 9 C5 1.6960 1.9460 0.0000 C.ar 1 UNK -0.0234 10 C6 3.0060 1.4660 0.0000 C.ar 1 UNK -0.0389 11 C7 3.2470 0.0940 -0.0000 C.ar 1 UNK 0.0598 12 Cl1 4.9000 -0.4200 0.0010 Cl 1 UNK -0.0820 13 N2 -3.0610 1.0300 -0.0010 N.am 1 UNK -0.0049 14 C8 -3.7740 -0.1650 -0.0000 C.2 1 UNK 0.3408 15 O -4.9940 -0.2750 0.0010 O.2 1 UNK -0.2508 16 C9 -2.8200 -1.3580 0.0000 C.3 1 UNK 0.1549 17 H -0.2156 -1.9327 0.8737 H 1 UNK 0.0687 18 H1 -0.2182 -1.9104 -0.8892 H 1 UNK 0.0687 19 H2 -0.8569 2.5130 0.0007 H 1 UNK 0.2510 20 H3 1.5229 2.9634 0.0000 H 1 UNK 0.0651 21 H4 3.7975 2.1282 0.0000 H 1 UNK 0.0634 22 H5 -2.9373 -1.9645 0.8737 H 1 UNK 0.0749 23 H6 -2.9543 -2.0523 -0.8030 H 1 UNK 0.0749 @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 5 16 1 9 6 7 1 10 6 13 2 11 7 8 1 12 8 9 ar 13 9 10 ar 14 10 11 ar 15 11 12 1 16 13 14 1 17 14 15 2 18 14 16 1 19 4 17 1 20 4 18 1 21 7 19 1 22 9 20 1 23 10 21 1 24 16 22 1 25 16 23 1 @MOLECULE FDBF00547 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 Cl -4.2050 1.4290 -0.8040 Cl 1 UNK -0.1257 2 C -2.5800 0.7050 -0.8920 C.3 1 UNK 0.0198 3 C1 -2.1300 0.1910 0.4650 C.3 1 UNK -0.0517 4 H -1.8864 1.4456 -1.2316 H 1 UNK 0.0427 5 H1 -2.6148 -0.1210 -1.5712 H 1 UNK 0.0427 6 H2 -2.0891 1.0045 1.1589 H 1 UNK 0.0241 7 H3 -1.1594 -0.2504 0.3753 H 1 UNK 0.0241 8 H4 -2.8245 -0.5431 0.8166 H 1 UNK 0.0241 @BOND 1 2 1 1 2 2 3 1 3 2 4 1 4 2 5 1 5 3 6 1 6 3 7 1 7 3 8 1 @MOLECULE FDBF00548 14 13 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.3100 1.5770 0.8900 O.2 1 UNK -0.2529 2 C 0.3520 0.3660 0.6490 C.2 1 UNK 0.2992 3 N -0.8000 -0.4040 0.4260 N.am 1 UNK -0.3025 4 N1 1.5580 -0.3290 0.5800 N.am 1 UNK -0.3025 5 C1 -2.1300 0.1910 0.4650 C.3 1 UNK 0.0015 6 C2 2.8300 0.3240 0.7850 C.3 1 UNK 0.0015 7 H -0.7078 -1.3662 0.2393 H 1 UNK 0.1499 8 H1 1.5425 -1.2940 0.3857 H 1 UNK 0.1499 9 H2 -2.0470 1.2361 0.6788 H 1 UNK 0.0426 10 H3 -2.7110 -0.2840 1.2277 H 1 UNK 0.0426 11 H4 -2.6083 0.0577 -0.4828 H 1 UNK 0.0426 12 H5 2.6696 1.3630 0.9839 H 1 UNK 0.0426 13 H6 3.4312 0.2177 -0.0937 H 1 UNK 0.0426 14 H7 3.3315 -0.1251 1.6167 H 1 UNK 0.0426 @BOND 1 3 5 1 2 3 2 am 3 4 2 am 4 4 6 1 5 2 1 2 6 3 7 1 7 4 8 1 8 5 9 1 9 5 10 1 10 5 11 1 11 6 12 1 12 6 13 1 13 6 14 1 @MOLECULE FDBF00549 14 13 0 0 0 SMALL GASTEIGER @ATOM 1 Cl -4.2050 1.4290 -0.8040 Cl 1 UNK -0.1238 2 C -2.5800 0.7050 -0.8920 C.3 1 UNK 0.0382 3 O 0.3100 1.5770 0.8900 O.2 1 UNK -0.2531 4 C1 0.3520 0.3660 0.6490 C.2 1 UNK 0.2971 5 N -0.8000 -0.4040 0.4260 N.am 1 UNK -0.2985 6 N1 1.5580 -0.3290 0.5800 N.am 1 UNK -0.3134 7 C2 -2.1300 0.1910 0.4650 C.3 1 UNK 0.0265 8 H -1.8864 1.4456 -1.2316 H 1 UNK 0.0445 9 H1 -2.6148 -0.1210 -1.5712 H 1 UNK 0.0445 10 H2 -0.7078 -1.3662 0.2393 H 1 UNK 0.1503 11 H3 1.5595 -1.2942 0.3860 H 1 UNK 0.1465 12 H4 2.4084 0.1452 0.7252 H 1 UNK 0.1465 13 H5 -2.8268 -0.5489 0.7995 H 1 UNK 0.0474 14 H6 -2.0917 1.0269 1.1318 H 1 UNK 0.0474 @BOND 1 2 1 1 2 2 7 1 3 5 7 1 4 5 4 am 5 6 4 am 6 4 3 2 7 2 8 1 8 2 9 1 9 5 10 1 10 6 11 1 11 6 12 1 12 7 13 1 13 7 14 1 @MOLECULE FDBF00551 17 16 0 0 0 SMALL GASTEIGER @ATOM 1 Cl -4.2050 1.4290 -0.8040 Cl 1 UNK -0.1238 2 C -2.5800 0.7050 -0.8920 C.3 1 UNK 0.0382 3 O 0.3100 1.5770 0.8900 O.2 1 UNK -0.2529 4 C1 0.3520 0.3660 0.6490 C.2 1 UNK 0.2994 5 N -0.8000 -0.4040 0.4260 N.am 1 UNK -0.2983 6 N1 1.5580 -0.3290 0.5800 N.am 1 UNK -0.3025 7 C2 -2.1300 0.1910 0.4650 C.3 1 UNK 0.0265 8 C3 2.8300 0.3240 0.7850 C.3 1 UNK 0.0015 9 H -1.8864 1.4456 -1.2316 H 1 UNK 0.0445 10 H1 -2.6148 -0.1210 -1.5712 H 1 UNK 0.0445 11 H2 -0.7078 -1.3662 0.2393 H 1 UNK 0.1503 12 H3 1.5425 -1.2940 0.3857 H 1 UNK 0.1499 13 H4 -2.8268 -0.5489 0.7995 H 1 UNK 0.0474 14 H5 -2.0917 1.0269 1.1318 H 1 UNK 0.0474 15 H6 2.6696 1.3630 0.9839 H 1 UNK 0.0426 16 H7 3.4312 0.2177 -0.0937 H 1 UNK 0.0426 17 H8 3.3315 -0.1251 1.6167 H 1 UNK 0.0426 @BOND 1 2 1 1 2 2 7 1 3 5 7 1 4 5 4 am 5 6 4 am 6 6 8 1 7 4 3 2 8 2 9 1 9 2 10 1 10 5 11 1 11 6 12 1 12 7 13 1 13 7 14 1 14 8 15 1 15 8 16 1 16 8 17 1 @MOLECULE FDBF00552 14 14 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 -0.0834 3 C -4.2530 -0.3440 0.2430 C.ar 1 UNK 0.0834 4 C1 -3.0880 -1.0190 -0.1600 C.ar 1 UNK 0.0111 5 C2 -2.0950 -0.0680 -0.0640 C.ar 1 UNK 0.1273 6 C3 -2.9540 -2.4220 -0.5870 C.3 1 UNK -0.0349 7 C4 -5.6230 -0.8740 0.3380 C.3 1 UNK -0.0188 8 H -1.0978 -0.2153 -0.2851 H 1 UNK 0.1060 9 H1 -3.9116 -2.8982 -0.5529 H 1 UNK 0.0279 10 H2 -2.2788 -2.9314 0.0684 H 1 UNK 0.0279 11 H3 -2.5742 -2.4558 -1.5868 H 1 UNK 0.0279 12 H4 -6.2814 -0.1019 0.6776 H 1 UNK 0.0294 13 H5 -5.6427 -1.6896 1.0304 H 1 UNK 0.0294 14 H6 -5.9408 -1.2158 -0.6249 H 1 UNK 0.0294 @BOND 1 1 2 ar 2 1 5 ar 3 2 3 ar 4 3 4 ar 5 3 7 1 6 4 5 ar 7 4 6 1 8 5 8 1 9 6 9 1 10 6 10 1 11 6 11 1 12 7 12 1 13 7 13 1 14 7 14 1 @MOLECULE FDBF00553 26 26 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.8350 -0.2010 0.1000 C.ar 1 UNK 0.0366 2 C1 1.5060 0.2170 -1.0160 C.ar 1 UNK -0.0292 3 C2 2.5850 1.0830 -0.8450 C.ar 1 UNK -0.0571 4 C3 2.9510 1.4980 0.4350 C.ar 1 UNK -0.0614 5 C4 2.2380 1.0460 1.5450 C.ar 1 UNK -0.0600 6 C5 1.1590 0.1790 1.3750 C.ar 1 UNK -0.0402 7 C6 1.1360 -0.2110 -2.3990 C.3 1 UNK -0.0380 8 O -2.6020 -1.3080 -0.4350 O.2 1 UNK -0.2705 9 C7 -1.6040 -0.6190 -0.2270 C.2 1 UNK 0.2408 10 N -0.2920 -1.1040 -0.0550 N.am 1 UNK -0.2818 11 C8 -1.7540 0.8660 -0.1580 C.2 1 UNK -0.0037 12 C9 -2.9140 1.4070 0.2370 C.2 1 UNK -0.0822 13 C10 -3.1530 2.8800 0.3030 C.3 1 UNK -0.0464 14 H 3.1132 1.4172 -1.6662 H 1 UNK 0.0621 15 H1 3.7495 2.1396 0.5608 H 1 UNK 0.0618 16 H2 2.5089 1.3531 2.4923 H 1 UNK 0.0618 17 H3 0.6211 -0.1657 2.1855 H 1 UNK 0.0636 18 H4 1.8015 0.2434 -3.1030 H 1 UNK 0.0278 19 H5 0.1320 0.0929 -2.6098 H 1 UNK 0.0278 20 H6 1.2096 -1.2758 -2.4745 H 1 UNK 0.0278 21 H7 -0.1360 -2.0759 -0.0396 H 1 UNK 0.1551 22 H8 -0.9624 1.4761 -0.4152 H 1 UNK 0.0666 23 H9 -3.6819 0.7737 0.5097 H 1 UNK 0.0571 24 H10 -2.2704 3.3988 -0.0081 H 1 UNK 0.0272 25 H11 -3.3944 3.1575 1.3078 H 1 UNK 0.0272 26 H12 -3.9654 3.1388 -0.3435 H 1 UNK 0.0272 @BOND 1 7 2 1 2 2 3 ar 3 2 1 ar 4 3 4 ar 5 8 9 2 6 9 11 1 7 9 10 am 8 11 12 2 9 10 1 1 10 1 6 ar 11 12 13 1 12 4 5 ar 13 6 5 ar 14 3 14 1 15 4 15 1 16 5 16 1 17 6 17 1 18 7 18 1 19 7 19 1 20 7 20 1 21 10 21 1 22 11 22 1 23 12 23 1 24 13 24 1 25 13 25 1 26 13 26 1 @MOLECULE FDBF00554 19 18 0 0 0 SMALL GASTEIGER @ATOM 1 O -2.6020 -1.3080 -0.4350 O.2 1 UNK -0.2709 2 C -1.6040 -0.6190 -0.2270 C.2 1 UNK 0.2366 3 N -0.2920 -1.1040 -0.0550 N.am 1 UNK -0.3121 4 C1 -1.7540 0.8660 -0.1580 C.2 1 UNK -0.0040 5 C2 -2.9140 1.4070 0.2370 C.2 1 UNK -0.0822 6 C3 -3.1530 2.8800 0.3030 C.3 1 UNK -0.0464 7 C4 0.0080 -2.5450 -0.1140 C.3 1 UNK 0.0090 8 C5 -0.0980 -3.1890 1.2530 C.3 1 UNK -0.0495 9 H 0.4398 -0.4660 0.1081 H 1 UNK 0.1490 10 H1 -0.9624 1.4761 -0.4152 H 1 UNK 0.0666 11 H2 -3.6819 0.7737 0.5097 H 1 UNK 0.0571 12 H3 -2.2704 3.3988 -0.0081 H 1 UNK 0.0272 13 H4 -3.3944 3.1575 1.3078 H 1 UNK 0.0272 14 H5 -3.9654 3.1388 -0.3435 H 1 UNK 0.0272 15 H6 1.0026 -2.6784 -0.4853 H 1 UNK 0.0459 16 H7 -0.7052 -3.0108 -0.7615 H 1 UNK 0.0459 17 H8 0.6088 -2.7360 1.9165 H 1 UNK 0.0245 18 H9 0.1095 -4.2355 1.1713 H 1 UNK 0.0245 19 H10 -1.0871 -3.0504 1.6368 H 1 UNK 0.0245 @BOND 1 1 2 2 2 2 4 1 3 2 3 am 4 4 5 2 5 7 3 1 6 7 8 1 7 5 6 1 8 3 9 1 9 4 10 1 10 5 11 1 11 6 12 1 12 6 13 1 13 6 14 1 14 7 15 1 15 7 16 1 16 8 17 1 17 8 18 1 18 8 19 1 @MOLECULE FDBF00555 13 12 0 0 0 SMALL GASTEIGER @ATOM 1 O -2.6020 -1.3080 -0.4350 O.2 1 UNK -0.2711 2 C -1.6040 -0.6190 -0.2270 C.2 1 UNK 0.2340 3 N -0.2920 -1.1040 -0.0550 N.am 1 UNK -0.3258 4 C1 -1.7540 0.8660 -0.1580 C.2 1 UNK -0.0043 5 C2 -2.9140 1.4070 0.2370 C.2 1 UNK -0.0822 6 C3 -3.1530 2.8800 0.3030 C.3 1 UNK -0.0464 7 H -0.1168 -2.0722 -0.0881 H 1 UNK 0.1452 8 H1 0.4493 -0.4746 0.0982 H 1 UNK 0.1452 9 H2 -0.9624 1.4761 -0.4152 H 1 UNK 0.0666 10 H3 -3.6819 0.7737 0.5097 H 1 UNK 0.0571 11 H4 -2.2704 3.3988 -0.0081 H 1 UNK 0.0272 12 H5 -3.3944 3.1575 1.3078 H 1 UNK 0.0272 13 H6 -3.9654 3.1388 -0.3435 H 1 UNK 0.0272 @BOND 1 1 2 2 2 2 3 am 3 2 4 1 4 4 5 2 5 5 6 1 6 3 7 1 7 3 8 1 8 4 9 1 9 5 10 1 10 6 11 1 11 6 12 1 12 6 13 1 @MOLECULE FDBF00556 21 22 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.4050 -1.8150 0.3760 O.2 1 UNK -0.4218 2 C 3.4160 -0.8620 0.5870 C.ar 1 UNK 0.1426 3 C1 3.3460 0.3920 -0.0110 C.ar 1 UNK 0.0592 4 C2 2.1960 0.6990 -0.8650 C.ar 1 UNK 0.1372 5 C3 1.2230 -0.2090 -1.0680 C.ar 1 UNK 0.0758 6 C4 1.3030 -1.5550 -0.4280 C.ar 1 UNK 0.3437 7 O1 0.4360 -2.4070 -0.5980 O.2 1 UNK -0.2448 8 C5 4.3870 1.2960 0.2400 C.ar 1 UNK -0.0475 9 C6 5.4570 0.9390 1.0670 C.ar 1 UNK -0.0609 10 C7 5.5010 -0.3250 1.6540 C.ar 1 UNK -0.0582 11 C8 4.4760 -1.2340 1.4150 C.ar 1 UNK -0.0185 12 O2 2.2150 1.9620 -1.4170 O.3 1 UNK -0.5056 13 C9 0.0110 -0.0060 -1.9010 C.3 1 UNK -0.0294 14 H 4.3639 2.2341 -0.1895 H 1 UNK 0.0626 15 H1 6.2173 1.6141 1.2435 H 1 UNK 0.0618 16 H2 6.2918 -0.5852 2.2639 H 1 UNK 0.0619 17 H3 4.4989 -2.1720 1.8446 H 1 UNK 0.0654 18 H4 1.5163 2.2394 -1.9764 H 1 UNK 0.2922 19 H5 0.0283 0.9775 -2.3221 H 1 UNK 0.0281 20 H6 -0.8624 -0.1184 -1.2932 H 1 UNK 0.0281 21 H7 -0.0064 -0.7307 -2.6880 H 1 UNK 0.0281 @BOND 1 13 5 1 2 12 4 1 3 5 4 ar 4 5 6 ar 5 4 3 ar 6 7 6 2 7 6 1 ar 8 3 8 ar 9 3 2 ar 10 8 9 ar 11 1 2 ar 12 2 11 ar 13 9 10 ar 14 11 10 ar 15 8 14 1 16 9 15 1 17 10 16 1 18 11 17 1 19 12 18 1 20 13 19 1 21 13 20 1 22 13 21 1 @MOLECULE FDBF00557 18 19 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.4050 -1.8150 0.3760 O.2 1 UNK -0.4219 2 C 3.4160 -0.8620 0.5870 C.ar 1 UNK 0.1425 3 C1 3.3460 0.3920 -0.0110 C.ar 1 UNK 0.0590 4 C2 2.1960 0.6990 -0.8650 C.ar 1 UNK 0.1343 5 C3 1.2230 -0.2090 -1.0680 C.ar 1 UNK 0.0650 6 C4 1.3030 -1.5550 -0.4280 C.ar 1 UNK 0.3407 7 O1 0.4360 -2.4070 -0.5980 O.2 1 UNK -0.2451 8 C5 4.3870 1.2960 0.2400 C.ar 1 UNK -0.0476 9 C6 5.4570 0.9390 1.0670 C.ar 1 UNK -0.0609 10 C7 5.5010 -0.3250 1.6540 C.ar 1 UNK -0.0582 11 C8 4.4760 -1.2340 1.4150 C.ar 1 UNK -0.0185 12 O2 2.2150 1.9620 -1.4170 O.3 1 UNK -0.5058 13 H 0.4179 0.0268 -1.6690 H 1 UNK 0.0726 14 H1 4.3639 2.2341 -0.1895 H 1 UNK 0.0626 15 H2 6.2173 1.6141 1.2435 H 1 UNK 0.0618 16 H3 6.2918 -0.5852 2.2639 H 1 UNK 0.0619 17 H4 4.4989 -2.1720 1.8446 H 1 UNK 0.0654 18 H5 2.9261 2.5435 -1.2320 H 1 UNK 0.2922 @BOND 1 1 2 ar 2 1 6 ar 3 2 3 ar 4 2 11 ar 5 3 4 ar 6 3 8 ar 7 4 12 1 8 4 5 ar 9 5 6 ar 10 6 7 2 11 8 9 ar 12 9 10 ar 13 10 11 ar 14 5 13 1 15 8 14 1 16 9 15 1 17 10 16 1 18 11 17 1 19 12 18 1 @MOLECULE FDBF00558 20 21 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.3150 -0.2400 1.1290 C.3 1 UNK -0.0394 2 O -3.5620 2.7900 -1.4850 O.2 1 UNK -0.2751 3 C1 -3.2230 1.7530 -0.9370 C.2 1 UNK 0.2216 4 N -3.9980 0.6060 -0.7320 N.am 1 UNK -0.2850 5 C2 -3.2710 -0.3780 -0.0700 C.ar 1 UNK 0.0373 6 C3 -1.9840 0.0850 0.1880 C.ar 1 UNK -0.0145 7 C4 -1.0660 -0.7150 0.8410 C.ar 1 UNK -0.0451 8 C5 -1.4720 -1.9950 1.2300 C.ar 1 UNK -0.0585 9 C6 -2.7770 -2.4520 0.9630 C.ar 1 UNK -0.0597 10 C7 -3.6980 -1.6360 0.3030 C.ar 1 UNK -0.0402 11 C8 -1.8380 1.4780 -0.3380 C.3 1 UNK 0.0514 12 H 0.4343 0.7562 0.7572 H 1 UNK 0.0278 13 H1 1.0214 -0.8861 0.6510 H 1 UNK 0.0278 14 H2 0.4820 -0.2486 2.1859 H 1 UNK 0.0278 15 H3 -4.9348 0.5083 -1.0187 H 1 UNK 0.1548 16 H4 -0.8063 -2.6133 1.7195 H 1 UNK 0.0620 17 H5 -3.0558 -3.4007 1.2585 H 1 UNK 0.0618 18 H6 -4.6571 -1.9599 0.1027 H 1 UNK 0.0636 19 H7 -1.6133 2.1671 0.4491 H 1 UNK 0.0408 20 H8 -1.0394 1.5869 -1.0418 H 1 UNK 0.0408 @BOND 1 2 3 2 2 3 4 am 3 3 11 1 4 4 5 1 5 11 6 1 6 5 6 ar 7 5 10 ar 8 6 7 ar 9 10 9 ar 10 7 1 1 11 7 8 ar 12 9 8 ar 13 1 12 1 14 1 13 1 15 1 14 1 16 4 15 1 17 8 16 1 18 9 17 1 19 10 18 1 20 11 19 1 21 11 20 1 @MOLECULE FDBF00559 23 24 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.2920 -0.5730 -0.0090 C.3 1 UNK -0.0613 2 C1 0.3150 -0.2400 1.1290 C.3 1 UNK -0.0302 3 O -3.5620 2.7900 -1.4850 O.2 1 UNK -0.2751 4 C2 -3.2230 1.7530 -0.9370 C.2 1 UNK 0.2216 5 N -3.9980 0.6060 -0.7320 N.am 1 UNK -0.2850 6 C3 -3.2710 -0.3780 -0.0700 C.ar 1 UNK 0.0373 7 C4 -1.9840 0.0850 0.1880 C.ar 1 UNK -0.0143 8 C5 -1.0660 -0.7150 0.8410 C.ar 1 UNK -0.0422 9 C6 -1.4720 -1.9950 1.2300 C.ar 1 UNK -0.0582 10 C7 -2.7770 -2.4520 0.9630 C.ar 1 UNK -0.0597 11 C8 -3.6980 -1.6360 0.3030 C.ar 1 UNK -0.0402 12 C9 -1.8380 1.4780 -0.3380 C.3 1 UNK 0.0514 13 H 2.2680 -0.2135 0.2422 H 1 UNK 0.0233 14 H1 0.9608 -0.1043 -0.9120 H 1 UNK 0.0233 15 H2 1.3276 -1.6331 -0.1497 H 1 UNK 0.0233 16 H3 0.2931 0.8211 1.2650 H 1 UNK 0.0311 17 H4 0.6566 -0.7387 2.0119 H 1 UNK 0.0311 18 H5 -4.9348 0.5083 -1.0187 H 1 UNK 0.1548 19 H6 -0.8063 -2.6133 1.7195 H 1 UNK 0.0620 20 H7 -3.0558 -3.4007 1.2585 H 1 UNK 0.0618 21 H8 -4.6571 -1.9599 0.1027 H 1 UNK 0.0636 22 H9 -1.6133 2.1671 0.4491 H 1 UNK 0.0408 23 H10 -1.0394 1.5869 -1.0418 H 1 UNK 0.0408 @BOND 1 3 4 2 2 4 5 am 3 4 12 1 4 5 6 1 5 12 7 1 6 6 7 ar 7 6 11 ar 8 1 2 1 9 7 8 ar 10 11 10 ar 11 8 2 1 12 8 9 ar 13 10 9 ar 14 1 13 1 15 1 14 1 16 1 15 1 17 2 16 1 18 2 17 1 19 5 18 1 20 9 19 1 21 10 20 1 22 11 21 1 23 12 22 1 24 12 23 1 @MOLECULE FDBF00561 29 30 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.5680 -0.5080 -0.7750 C.3 1 UNK -0.0449 2 C1 1.2920 -0.5730 -0.0090 C.3 1 UNK -0.0298 3 C2 0.3150 -0.2400 1.1290 C.3 1 UNK 0.0129 4 O -3.5620 2.7900 -1.4850 O.2 1 UNK -0.2751 5 C3 -3.2230 1.7530 -0.9370 C.2 1 UNK 0.2216 6 N -3.9980 0.6060 -0.7320 N.am 1 UNK -0.2850 7 C4 -3.2710 -0.3780 -0.0700 C.ar 1 UNK 0.0373 8 C5 -1.9840 0.0850 0.1880 C.ar 1 UNK -0.0141 9 C6 -1.0660 -0.7150 0.8410 C.ar 1 UNK -0.0370 10 C7 -1.4720 -1.9950 1.2300 C.ar 1 UNK -0.0580 11 C8 -2.7770 -2.4520 0.9630 C.ar 1 UNK -0.0597 12 C9 -3.6980 -1.6360 0.3030 C.ar 1 UNK -0.0402 13 C10 -1.8380 1.4780 -0.3380 C.3 1 UNK 0.0514 14 N1 2.6470 -0.1270 0.2960 N.4 1 UNK 0.2250 15 H 4.5548 -0.1725 -0.5330 H 1 UNK 0.0777 16 H1 3.2533 -0.0575 -1.6931 H 1 UNK 0.0777 17 H2 3.5695 -1.5726 -0.8822 H 1 UNK 0.0777 18 H3 1.3011 -1.6323 -0.1594 H 1 UNK 0.0817 19 H4 0.9635 -0.0635 -0.8907 H 1 UNK 0.0817 20 H5 0.2931 0.8211 1.2650 H 1 UNK 0.0365 21 H6 0.6566 -0.7387 2.0119 H 1 UNK 0.0365 22 H7 -4.9348 0.5083 -1.0187 H 1 UNK 0.1548 23 H8 -0.8063 -2.6133 1.7195 H 1 UNK 0.0620 24 H9 -3.0558 -3.4007 1.2585 H 1 UNK 0.0618 25 H10 -4.6571 -1.9599 0.1027 H 1 UNK 0.0636 26 H11 -1.6133 2.1671 0.4491 H 1 UNK 0.0408 27 H12 -1.0394 1.5869 -1.0418 H 1 UNK 0.0408 28 H13 2.6512 0.8880 0.3964 H 1 UNK 0.2011 29 H14 2.9510 -0.5687 1.1637 H 1 UNK 0.2011 @BOND 1 4 5 2 2 5 6 am 3 5 13 1 4 1 14 1 5 6 7 1 6 13 8 1 7 7 8 ar 8 7 12 ar 9 2 14 1 10 2 3 1 11 8 9 ar 12 12 11 ar 13 9 3 1 14 9 10 ar 15 11 10 ar 16 1 15 1 17 1 16 1 18 1 17 1 19 2 18 1 20 2 19 1 21 3 20 1 22 3 21 1 23 6 22 1 24 10 23 1 25 11 24 1 26 12 25 1 27 13 26 1 28 13 27 1 29 14 28 1 30 14 29 1 @MOLECULE FDBF00562 32 33 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.6780 1.3220 0.5010 C.3 1 UNK -0.0433 2 C1 3.5680 -0.5080 -0.7750 C.3 1 UNK -0.0433 3 C2 1.2920 -0.5730 -0.0090 C.3 1 UNK -0.0283 4 C3 0.3150 -0.2400 1.1290 C.3 1 UNK 0.0130 5 O -3.5620 2.7900 -1.4850 O.2 1 UNK -0.2751 6 C4 -3.2230 1.7530 -0.9370 C.2 1 UNK 0.2216 7 N -3.9980 0.6060 -0.7320 N.am 1 UNK -0.2850 8 C5 -3.2710 -0.3780 -0.0700 C.ar 1 UNK 0.0373 9 C6 -1.9840 0.0850 0.1880 C.ar 1 UNK -0.0141 10 C7 -1.0660 -0.7150 0.8410 C.ar 1 UNK -0.0370 11 C8 -1.4720 -1.9950 1.2300 C.ar 1 UNK -0.0580 12 C9 -2.7770 -2.4520 0.9630 C.ar 1 UNK -0.0597 13 C10 -3.6980 -1.6360 0.3030 C.ar 1 UNK -0.0402 14 C11 -1.8380 1.4780 -0.3380 C.3 1 UNK 0.0514 15 N1 2.6470 -0.1270 0.2960 N.4 1 UNK 0.2311 16 H 3.6785 1.6295 0.7232 H 1 UNK 0.0777 17 H1 2.0359 1.5806 1.3169 H 1 UNK 0.0777 18 H2 2.3423 1.8152 -0.3873 H 1 UNK 0.0777 19 H3 3.5348 -1.5685 -0.9135 H 1 UNK 0.0777 20 H4 4.5625 -0.2137 -0.5117 H 1 UNK 0.0777 21 H5 3.2803 -0.0205 -1.6830 H 1 UNK 0.0777 22 H6 1.3011 -1.6323 -0.1594 H 1 UNK 0.0817 23 H7 0.9635 -0.0635 -0.8907 H 1 UNK 0.0817 24 H8 0.2931 0.8211 1.2650 H 1 UNK 0.0365 25 H9 0.6566 -0.7387 2.0119 H 1 UNK 0.0365 26 H10 -4.9348 0.5083 -1.0187 H 1 UNK 0.1548 27 H11 -0.8063 -2.6133 1.7195 H 1 UNK 0.0620 28 H12 -3.0558 -3.4007 1.2585 H 1 UNK 0.0618 29 H13 -4.6571 -1.9599 0.1027 H 1 UNK 0.0636 30 H14 -1.6133 2.1671 0.4491 H 1 UNK 0.0408 31 H15 -1.0394 1.5869 -1.0418 H 1 UNK 0.0408 32 H16 2.9463 -0.5829 1.1579 H 1 UNK 0.2028 @BOND 1 5 6 2 2 6 7 am 3 6 14 1 4 2 15 1 5 7 8 1 6 14 9 1 7 8 9 ar 8 8 13 ar 9 3 15 1 10 3 4 1 11 9 10 ar 12 15 1 1 13 13 12 ar 14 10 4 1 15 10 11 ar 16 12 11 ar 17 1 16 1 18 1 17 1 19 1 18 1 20 2 19 1 21 2 20 1 22 2 21 1 23 3 22 1 24 3 23 1 25 4 24 1 26 4 25 1 27 7 26 1 28 11 27 1 29 12 28 1 30 13 29 1 31 14 30 1 32 14 31 1 33 15 32 1 @MOLECULE FDBF00563 23 22 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.0980 1.7820 0.8200 C.3 1 UNK -0.0154 2 C1 4.1530 3.2840 1.0580 C.3 1 UNK -0.0605 3 C2 2.6780 1.3220 0.5010 C.3 1 UNK -0.0324 4 C3 3.5680 -0.5080 -0.7750 C.3 1 UNK -0.0431 5 C4 1.2920 -0.5730 -0.0090 C.3 1 UNK -0.0351 6 C5 0.3150 -0.2400 1.1290 C.3 1 UNK -0.0245 7 N 2.6470 -0.1270 0.2960 N.4 1 UNK 0.2329 8 H 4.7370 1.5359 -0.0022 H 1 UNK 0.0314 9 H1 4.4207 1.2870 1.7120 H 1 UNK 0.0314 10 H2 3.8332 3.7970 0.1751 H 1 UNK 0.0232 11 H3 5.1564 3.5713 1.2937 H 1 UNK 0.0232 12 H4 3.5081 3.5399 1.8726 H 1 UNK 0.0232 13 H5 2.0330 1.5770 1.3158 H 1 UNK 0.0814 14 H6 2.3479 1.8071 -0.3938 H 1 UNK 0.0814 15 H7 3.5348 -1.5685 -0.9135 H 1 UNK 0.0777 16 H8 4.5625 -0.2137 -0.5117 H 1 UNK 0.0777 17 H9 3.2803 -0.0205 -1.6830 H 1 UNK 0.0777 18 H10 1.3011 -1.6323 -0.1594 H 1 UNK 0.0811 19 H11 0.9635 -0.0635 -0.8907 H 1 UNK 0.0811 20 H12 0.6248 -0.7400 2.0228 H 1 UNK 0.0281 21 H13 -0.6686 -0.5650 0.8612 H 1 UNK 0.0281 22 H14 0.3084 0.8169 1.2956 H 1 UNK 0.0281 23 H15 2.9463 -0.5829 1.1579 H 1 UNK 0.2030 @BOND 1 4 7 1 2 5 7 1 3 5 6 1 4 7 3 1 5 3 1 1 6 1 2 1 7 1 8 1 8 1 9 1 9 2 10 1 10 2 11 1 11 2 12 1 12 3 13 1 13 3 14 1 14 4 15 1 15 4 16 1 16 4 17 1 17 5 18 1 18 5 19 1 19 6 20 1 20 6 21 1 21 6 22 1 22 7 23 1 @MOLECULE FDBF00564 17 18 0 0 0 SMALL GASTEIGER @ATOM 1 O -3.5620 2.7900 -1.4850 O.2 1 UNK -0.2751 2 C -3.2230 1.7530 -0.9370 C.2 1 UNK 0.2216 3 N -3.9980 0.6060 -0.7320 N.am 1 UNK -0.2850 4 C1 -3.2710 -0.3780 -0.0700 C.ar 1 UNK 0.0370 5 C2 -1.9840 0.0850 0.1880 C.ar 1 UNK -0.0174 6 C3 -1.0660 -0.7150 0.8410 C.ar 1 UNK -0.0564 7 C4 -1.4720 -1.9950 1.2300 C.ar 1 UNK -0.0614 8 C5 -2.7770 -2.4520 0.9630 C.ar 1 UNK -0.0600 9 C6 -3.6980 -1.6360 0.3030 C.ar 1 UNK -0.0402 10 C7 -1.8380 1.4780 -0.3380 C.3 1 UNK 0.0512 11 H -4.9348 0.5083 -1.0187 H 1 UNK 0.1548 12 H1 -0.1102 -0.3781 1.0356 H 1 UNK 0.0621 13 H2 -0.8063 -2.6133 1.7195 H 1 UNK 0.0618 14 H3 -3.0558 -3.4007 1.2585 H 1 UNK 0.0618 15 H4 -4.6571 -1.9599 0.1027 H 1 UNK 0.0636 16 H5 -1.6133 2.1671 0.4491 H 1 UNK 0.0408 17 H6 -1.0394 1.5869 -1.0418 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 ar 6 4 9 ar 7 5 6 ar 8 5 10 1 9 6 7 ar 10 7 8 ar 11 8 9 ar 12 3 11 1 13 6 12 1 14 7 13 1 15 8 14 1 16 9 15 1 17 10 16 1 18 10 17 1 @MOLECULE FDBF00565 13 14 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 0.1342 4 C1 -0.1060 -0.7430 0.5720 C.ar 1 UNK -0.0308 5 C2 0.2010 -1.5860 1.6460 C.ar 1 UNK -0.0595 6 C3 0.5240 -2.9580 1.4790 C.ar 1 UNK -0.0595 7 C4 0.5670 -3.5940 0.2250 C.ar 1 UNK -0.0308 8 C5 0.2600 -2.7550 -0.8620 C.ar 1 UNK 0.1342 9 N1 0.2100 -3.0390 -2.1700 N.ar 1 UNK -0.0489 10 H -0.3403 0.2536 0.7018 H 1 UNK 0.0640 11 H1 0.1922 -1.1933 2.6003 H 1 UNK 0.0618 12 H2 0.7380 -3.5170 2.3197 H 1 UNK 0.0618 13 H3 0.8038 -4.5921 0.1118 H 1 UNK 0.0640 @BOND 1 1 2 ar 2 1 9 ar 3 2 3 ar 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 ar 11 4 10 1 12 5 11 1 13 6 12 1 14 7 13 1 @MOLECULE FDBF00566 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 N 0.9790 1.0200 -0.1400 N.ar 1 UNK -0.2819 2 N1 2.2530 0.7720 0.2080 N.ar 1 UNK -0.1821 3 C 2.2970 -0.5610 0.2660 C.ar 1 UNK 0.0494 4 C1 1.0610 -1.1600 -0.0420 C.ar 1 UNK -0.0215 5 C2 0.2500 -0.1050 -0.2940 C.ar 1 UNK 0.0330 6 C3 -1.1990 -0.0460 -0.6800 C.3 1 UNK -0.0229 7 H 0.6161 1.9261 -0.2689 H 1 UNK 0.1885 8 H1 3.1458 -1.0948 0.5103 H 1 UNK 0.0848 9 H2 0.8280 -2.1650 -0.0693 H 1 UNK 0.0651 10 H3 -1.4962 0.9755 -0.7947 H 1 UNK 0.0292 11 H4 -1.7906 -0.5060 0.0838 H 1 UNK 0.0292 12 H5 -1.3433 -0.5654 -1.6043 H 1 UNK 0.0292 @BOND 1 6 5 1 2 5 1 ar 3 5 4 ar 4 1 2 ar 5 4 3 ar 6 2 3 ar 7 1 7 1 8 3 8 1 9 4 9 1 10 6 10 1 11 6 11 1 12 6 12 1 @MOLECULE FDBF00567 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 N 0.9790 1.0200 -0.1400 N.ar 1 UNK -0.2847 2 N1 2.2530 0.7720 0.2080 N.ar 1 UNK -0.1823 3 C 2.2970 -0.5610 0.2660 C.ar 1 UNK 0.0491 4 C1 1.0610 -1.1600 -0.0420 C.ar 1 UNK -0.0245 5 C2 0.2500 -0.1050 -0.2940 C.ar 1 UNK 0.0223 6 H 0.6161 1.9261 -0.2689 H 1 UNK 0.1882 7 H1 3.1458 -1.0948 0.5103 H 1 UNK 0.0848 8 H2 0.8280 -2.1650 -0.0693 H 1 UNK 0.0648 9 H3 -0.7468 -0.1529 -0.5567 H 1 UNK 0.0824 @BOND 1 1 2 ar 2 1 5 ar 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 1 6 1 7 3 7 1 8 4 8 1 9 5 9 1 @MOLECULE FDBF00568 10 9 0 0 0 SMALL GASTEIGER @ATOM 1 S 4.1590 -3.3470 -0.0420 S.3 1 UNK -0.1492 2 C 2.4050 -3.3170 -0.4810 C.3 1 UNK 0.0804 3 N 1.0740 -5.2860 0.6330 N.1 1 UNK -0.1957 4 C1 1.6650 -4.4170 0.1420 C.1 1 UNK 0.0732 5 C2 4.6940 -1.8920 -0.9730 C.3 1 UNK -0.0171 6 H 2.3134 -3.3973 -1.5440 H 1 UNK 0.0531 7 H1 1.9908 -2.3967 -0.1256 H 1 UNK 0.0531 8 H2 5.7441 -1.7439 -0.8309 H 1 UNK 0.0341 9 H3 4.1622 -1.0309 -0.6257 H 1 UNK 0.0341 10 H4 4.4922 -2.0402 -2.0133 H 1 UNK 0.0341 @BOND 1 5 1 1 2 2 1 1 3 2 4 1 4 4 3 3 5 2 6 1 6 2 7 1 7 5 8 1 8 5 9 1 9 5 10 1 @MOLECULE FDBF00569 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.4050 -3.3170 -0.4810 C.3 1 UNK 0.0232 2 N 1.0740 -5.2860 0.6330 N.1 1 UNK -0.1969 3 C1 1.6650 -4.4170 0.1420 C.1 1 UNK 0.0591 4 H 3.0068 -2.8290 0.2569 H 1 UNK 0.0382 5 H1 1.7147 -2.6147 -0.8996 H 1 UNK 0.0382 6 H2 3.0340 -3.7038 -1.2554 H 1 UNK 0.0382 @BOND 1 1 3 1 2 2 3 3 3 1 4 1 4 1 5 1 5 1 6 1 @MOLECULE FDBF00570 25 27 0 0 0 SMALL GASTEIGER @ATOM 1 N 4.2690 0.4380 -0.8130 N.ar 1 UNK -0.2466 2 C 3.8660 -0.8240 -0.5670 C.ar 1 UNK 0.0734 3 C1 2.6390 -1.1020 0.0570 C.ar 1 UNK 0.0216 4 C2 1.8330 -0.0190 0.4220 C.ar 1 UNK 0.0431 5 C3 2.2460 1.2920 0.1690 C.ar 1 UNK 0.0216 6 C4 3.4890 1.4770 -0.4600 C.ar 1 UNK 0.0734 7 C5 3.9060 2.7810 -0.7140 C.ar 1 UNK -0.0357 8 C6 3.1230 3.8830 -0.3620 C.ar 1 UNK -0.0597 9 C7 1.8950 3.6920 0.2590 C.ar 1 UNK -0.0610 10 C8 1.4560 2.3990 0.5250 C.ar 1 UNK -0.0508 11 C9 2.2480 -2.4310 0.3000 C.ar 1 UNK -0.0508 12 C10 3.0740 -3.4870 -0.0760 C.ar 1 UNK -0.0610 13 C11 4.2890 -3.2190 -0.6930 C.ar 1 UNK -0.0597 14 C12 4.6740 -1.8980 -0.9320 C.ar 1 UNK -0.0357 15 N1 0.5820 -0.2540 1.0560 N.pl3 1 UNK -0.3569 16 H 4.8165 2.9373 -1.1739 H 1 UNK 0.0639 17 H1 3.4566 4.8386 -0.5632 H 1 UNK 0.0618 18 H2 1.3130 4.5030 0.5209 H 1 UNK 0.0618 19 H3 0.5448 2.2516 0.9865 H 1 UNK 0.0625 20 H4 1.3443 -2.6245 0.7593 H 1 UNK 0.0625 21 H5 2.7855 -4.4616 0.1025 H 1 UNK 0.0618 22 H6 4.9072 -3.9958 -0.9748 H 1 UNK 0.0618 23 H7 5.5799 -1.7131 -1.3905 H 1 UNK 0.0639 24 H8 0.2869 -1.1758 1.2362 H 1 UNK 0.1424 25 H9 0.0110 0.5051 1.3147 H 1 UNK 0.1424 @BOND 1 14 13 ar 2 14 2 ar 3 1 2 ar 4 1 6 ar 5 7 6 ar 6 7 8 ar 7 13 12 ar 8 2 3 ar 9 6 5 ar 10 8 9 ar 11 12 11 ar 12 3 11 ar 13 3 4 ar 14 5 4 ar 15 5 10 ar 16 9 10 ar 17 4 15 1 18 7 16 1 19 8 17 1 20 9 18 1 21 10 19 1 22 11 20 1 23 12 21 1 24 13 22 1 25 14 23 1 26 15 24 1 27 15 25 1 @MOLECULE FDBF00571 18 18 0 0 0 SMALL GASTEIGER @ATOM 1 O -1.6150 -0.6970 2.7580 O.3 1 UNK -0.4933 2 C -1.7340 0.5390 3.4590 C.3 1 UNK 0.0789 3 N 0.5820 -0.2540 1.0560 N.pl3 1 UNK -0.3551 4 C1 -0.7110 -0.4430 0.5500 C.ar 1 UNK 0.0668 5 C2 -1.7960 -0.6620 1.4070 C.ar 1 UNK 0.1406 6 C3 -3.0780 -0.8500 0.8890 C.ar 1 UNK -0.0181 7 C4 -3.2840 -0.8190 -0.4900 C.ar 1 UNK -0.0582 8 C5 -2.2080 -0.6020 -1.3510 C.ar 1 UNK -0.0598 9 C6 -0.9270 -0.4140 -0.8330 C.ar 1 UNK -0.0375 10 H -1.5706 0.3738 4.5035 H 1 UNK 0.0660 11 H1 -2.7147 0.9403 3.3105 H 1 UNK 0.0660 12 H2 -1.0060 1.2304 3.0891 H 1 UNK 0.0660 13 H3 1.3343 -0.1011 0.4397 H 1 UNK 0.1424 14 H4 0.7381 -0.2741 2.0278 H 1 UNK 0.1424 15 H5 -3.8735 -1.0119 1.5262 H 1 UNK 0.0655 16 H6 -4.2322 -0.9566 -0.8734 H 1 UNK 0.0619 17 H7 -2.3601 -0.5806 -2.3715 H 1 UNK 0.0618 18 H8 -0.1335 -0.2525 -1.4728 H 1 UNK 0.0637 @BOND 1 8 9 ar 2 8 7 ar 3 9 4 ar 4 7 6 ar 5 4 3 1 6 4 5 ar 7 6 5 ar 8 5 1 1 9 1 2 1 10 2 10 1 11 2 11 1 12 2 12 1 13 3 13 1 14 3 14 1 15 6 15 1 16 7 16 1 17 8 17 1 18 9 18 1 @MOLECULE FDBF00572 24 24 0 0 0 SMALL GASTEIGER @ATOM 1 O -1.6150 -0.6970 2.7580 O.3 1 UNK -0.4951 2 C -1.7340 0.5390 3.4590 C.3 1 UNK 0.0788 3 S -5.7570 0.2380 -0.7900 S.O2 1 UNK 0.0403 4 O1 -7.0610 -0.2730 -1.1700 O.2 1 UNK -0.1555 5 O2 -5.5660 0.8950 0.4880 O.2 1 UNK -0.1555 6 N -4.5950 -1.0120 -1.0200 N.pl3 1 UNK -0.2208 7 C1 -5.2560 1.3720 -2.0660 C.3 1 UNK 0.0736 8 C2 -0.7110 -0.4430 0.5500 C.ar 1 UNK -0.0198 9 C3 -1.7960 -0.6620 1.4070 C.ar 1 UNK 0.1219 10 C4 -3.0780 -0.8500 0.8890 C.ar 1 UNK 0.0024 11 C5 -3.2840 -0.8190 -0.4900 C.ar 1 UNK 0.0511 12 C6 -2.2080 -0.6020 -1.3510 C.ar 1 UNK -0.0391 13 C7 -0.9270 -0.4140 -0.8330 C.ar 1 UNK -0.0565 14 H -1.5706 0.3738 4.5035 H 1 UNK 0.0660 15 H1 -2.7147 0.9403 3.3105 H 1 UNK 0.0660 16 H2 -1.0060 1.2304 3.0891 H 1 UNK 0.0660 17 H3 -4.8286 -1.8370 -1.5038 H 1 UNK 0.1733 18 H4 -5.3866 0.9121 -3.0233 H 1 UNK 0.0482 19 H5 -4.2260 1.6284 -1.9310 H 1 UNK 0.0482 20 H6 -5.8541 2.2575 -2.0111 H 1 UNK 0.0482 21 H7 0.2372 -0.3045 0.9332 H 1 UNK 0.0654 22 H8 -3.8735 -1.0119 1.5262 H 1 UNK 0.0673 23 H9 -2.3601 -0.5806 -2.3715 H 1 UNK 0.0636 24 H10 -0.1335 -0.2525 -1.4728 H 1 UNK 0.0619 @BOND 1 7 3 1 2 12 13 ar 3 12 11 ar 4 4 3 2 5 6 3 1 6 6 11 1 7 13 8 ar 8 3 5 2 9 11 10 ar 10 8 9 ar 11 10 9 ar 12 9 1 1 13 1 2 1 14 2 14 1 15 2 15 1 16 2 16 1 17 6 17 1 18 7 18 1 19 7 19 1 20 7 20 1 21 8 21 1 22 10 22 1 23 12 23 1 24 13 24 1 @MOLECULE FDBF00573 28 29 0 0 0 SMALL GASTEIGER @ATOM 1 N 9.0930 2.7060 0.2940 N.pl3 1 UNK -0.3419 2 C 7.8480 3.1930 0.5030 C.ar 1 UNK 0.0551 3 C1 7.3760 4.2980 -0.2150 C.ar 1 UNK -0.0244 4 C2 8.2590 4.9830 -1.2550 C.3 1 UNK -0.0219 5 C3 9.7380 4.7890 -0.8760 C.3 1 UNK -0.0243 6 C4 10.0040 3.2840 -0.6800 C.3 1 UNK 0.0120 7 C5 10.6370 5.3300 -2.0030 C.3 1 UNK -0.0607 8 C6 6.0880 4.7850 0.0160 C.ar 1 UNK -0.0567 9 C7 5.2720 4.1860 0.9790 C.ar 1 UNK -0.0596 10 C8 5.7440 3.0900 1.7040 C.ar 1 UNK -0.0354 11 C9 7.0210 2.5820 1.4510 C.ar 1 UNK 0.1016 12 S 7.5970 1.1680 2.3490 S.3 1 UNK -0.0666 13 O 6.4720 0.5450 3.0200 O.3 1 UNK -0.2764 14 O1 8.7640 1.5610 3.1140 O.3 1 UNK -0.2764 15 H 9.3931 1.9309 0.8216 H 1 UNK 0.1461 16 H1 8.0774 4.5519 -2.2174 H 1 UNK 0.0317 17 H2 8.0315 6.0281 -1.2851 H 1 UNK 0.0317 18 H3 9.9552 5.3193 0.0276 H 1 UNK 0.0316 19 H4 11.0092 3.1499 -0.3387 H 1 UNK 0.0464 20 H5 9.8517 2.7906 -1.6172 H 1 UNK 0.0464 21 H6 10.4259 4.8046 -2.9109 H 1 UNK 0.0233 22 H7 11.6642 5.1879 -1.7392 H 1 UNK 0.0233 23 H8 10.4456 6.3735 -2.1421 H 1 UNK 0.0233 24 H9 5.7376 5.5900 -0.5264 H 1 UNK 0.0621 25 H10 4.3233 4.5525 1.1539 H 1 UNK 0.0618 26 H11 5.1496 2.6550 2.4269 H 1 UNK 0.0637 27 H12 5.7789 0.3453 2.3714 H 1 UNK 0.2421 28 H13 9.4202 1.9593 2.5210 H 1 UNK 0.2421 @BOND 1 7 5 1 2 4 5 1 3 4 3 1 4 5 6 1 5 6 1 1 6 3 8 ar 7 3 2 ar 8 8 9 ar 9 1 2 1 10 2 11 ar 11 9 10 ar 12 11 10 ar 13 11 12 1 14 12 13 1 15 12 14 1 16 1 15 1 17 4 16 1 18 4 17 1 19 5 18 1 20 6 19 1 21 6 20 1 22 7 21 1 23 7 22 1 24 7 23 1 25 8 24 1 26 9 25 1 27 10 26 1 28 13 27 1 29 14 28 1 @MOLECULE FDBF00574 27 27 0 0 0 SMALL GASTEIGER @ATOM 1 C 6.9210 -0.3370 0.4060 C.3 1 UNK 0.0124 2 O 7.9230 -2.4140 0.8630 O.2 1 UNK -0.2759 3 C1 6.9210 -1.8410 0.4660 C.2 1 UNK 0.2130 4 N 5.8090 -2.5090 0.0840 N.am 1 UNK -0.2935 5 C2 5.8270 -3.9620 0.1290 C.3 1 UNK 0.0656 6 C3 4.4730 -4.5520 0.5750 C.3 1 UNK -0.0264 7 C4 3.5800 -3.4540 1.1850 C.3 1 UNK -0.0404 8 C5 3.3240 -2.3580 0.1310 C.3 1 UNK -0.0345 9 C6 4.6510 -1.7630 -0.3850 C.3 1 UNK 0.0156 10 C7 2.2370 -4.0670 1.6220 C.3 1 UNK -0.0623 11 O1 5.4990 -4.2000 -2.2100 O.co2 1 UNK -0.5479 12 C8 6.2100 -4.5090 -1.2160 C.2 1 UNK 0.0622 13 O2 7.2290 -5.2450 -1.2810 O.co2 1 UNK -0.5479 14 H 5.9758 0.0053 0.0394 H 1 UNK 0.0323 15 H1 7.6990 -0.0062 -0.2499 H 1 UNK 0.0323 16 H2 7.0882 0.0590 1.3858 H 1 UNK 0.0323 17 H3 6.5539 -4.2514 0.8589 H 1 UNK 0.0562 18 H4 4.6447 -5.3132 1.3071 H 1 UNK 0.0289 19 H5 3.9780 -4.9658 -0.2786 H 1 UNK 0.0289 20 H6 4.0702 -3.0269 2.0348 H 1 UNK 0.0299 21 H7 2.7881 -2.7829 -0.6919 H 1 UNK 0.0283 22 H8 2.7546 -1.5748 0.5863 H 1 UNK 0.0283 23 H9 4.6420 -1.7780 -1.4549 H 1 UNK 0.0465 24 H10 4.7304 -0.7643 -0.0093 H 1 UNK 0.0465 25 H11 1.7466 -4.4942 0.7723 H 1 UNK 0.0232 26 H12 1.6175 -3.3040 2.0451 H 1 UNK 0.0232 27 H13 2.4135 -4.8288 2.3523 H 1 UNK 0.0232 @BOND 1 11 12 ar 2 13 12 ar 3 12 5 1 4 9 4 1 5 9 8 1 6 4 5 1 7 4 3 am 8 5 6 1 9 8 7 1 10 1 3 1 11 3 2 2 12 6 7 1 13 7 10 1 14 1 14 1 15 1 15 1 16 1 16 1 17 5 17 1 18 6 18 1 19 6 19 1 20 7 20 1 21 8 21 1 22 8 22 1 23 9 23 1 24 9 24 1 25 10 25 1 26 10 26 1 27 10 27 1 @MOLECULE FDBF00575 30 30 0 0 0 SMALL GASTEIGER @ATOM 1 C 6.9270 0.1290 -1.0650 C.3 1 UNK -0.0570 2 C1 6.9210 -0.3370 0.4060 C.3 1 UNK 0.0213 3 O 7.9230 -2.4140 0.8630 O.2 1 UNK -0.2756 4 C2 6.9210 -1.8410 0.4660 C.2 1 UNK 0.2158 5 N 5.8090 -2.5090 0.0840 N.am 1 UNK -0.2932 6 C3 5.8270 -3.9620 0.1290 C.3 1 UNK 0.0656 7 C4 4.4730 -4.5520 0.5750 C.3 1 UNK -0.0264 8 C5 3.5800 -3.4540 1.1850 C.3 1 UNK -0.0404 9 C6 3.3240 -2.3580 0.1310 C.3 1 UNK -0.0345 10 C7 4.6510 -1.7630 -0.3850 C.3 1 UNK 0.0156 11 C8 2.2370 -4.0670 1.6220 C.3 1 UNK -0.0623 12 O1 5.4990 -4.2000 -2.2100 O.co2 1 UNK -0.5479 13 C9 6.2100 -4.5090 -1.2160 C.2 1 UNK 0.0622 14 O2 7.2290 -5.2450 -1.2810 O.co2 1 UNK -0.5479 15 H 6.9270 1.1984 -1.1004 H 1 UNK 0.0234 16 H1 6.0555 -0.2443 -1.5609 H 1 UNK 0.0234 17 H2 7.8027 -0.2440 -1.5537 H 1 UNK 0.0234 18 H3 6.0453 0.0377 0.8935 H 1 UNK 0.0356 19 H4 7.7954 0.0355 0.8975 H 1 UNK 0.0356 20 H5 6.5539 -4.2514 0.8589 H 1 UNK 0.0562 21 H6 4.6447 -5.3132 1.3071 H 1 UNK 0.0289 22 H7 3.9780 -4.9658 -0.2786 H 1 UNK 0.0289 23 H8 4.0702 -3.0269 2.0348 H 1 UNK 0.0299 24 H9 2.7881 -2.7829 -0.6919 H 1 UNK 0.0283 25 H10 2.7546 -1.5748 0.5863 H 1 UNK 0.0283 26 H11 4.6420 -1.7780 -1.4549 H 1 UNK 0.0465 27 H12 4.7304 -0.7643 -0.0093 H 1 UNK 0.0465 28 H13 1.7466 -4.4942 0.7723 H 1 UNK 0.0232 29 H14 1.6175 -3.3040 2.0451 H 1 UNK 0.0232 30 H15 2.4135 -4.8288 2.3523 H 1 UNK 0.0232 @BOND 1 12 13 ar 2 14 13 ar 3 13 6 1 4 1 2 1 5 10 5 1 6 10 9 1 7 5 6 1 8 5 4 am 9 6 7 1 10 9 8 1 11 2 4 1 12 4 3 2 13 7 8 1 14 8 11 1 15 1 15 1 16 1 16 1 17 1 17 1 18 2 18 1 19 2 19 1 20 6 20 1 21 7 21 1 22 7 22 1 23 8 23 1 24 9 24 1 25 9 25 1 26 10 26 1 27 10 27 1 28 11 28 1 29 11 29 1 30 11 30 1 @MOLECULE FDBF00576 11 10 0 0 0 SMALL GASTEIGER @ATOM 1 C 6.9210 -0.3370 0.4060 C.3 1 UNK 0.0052 2 N 8.0840 0.2130 1.1210 N.3 1 UNK -0.2027 3 S 7.5970 1.1680 2.3490 S.3 1 UNK -0.0237 4 O 6.4720 0.5450 3.0200 O.3 1 UNK -0.2669 5 O1 8.7640 1.5610 3.1140 O.3 1 UNK -0.2669 6 H 7.2575 -0.9606 -0.3958 H 1 UNK 0.0405 7 H1 6.3329 0.4651 0.0114 H 1 UNK 0.0405 8 H2 6.3271 -0.9153 1.0826 H 1 UNK 0.0405 9 H3 8.6487 0.7615 0.4724 H 1 UNK 0.1470 10 H4 5.7789 0.3453 2.3714 H 1 UNK 0.2432 11 H5 9.4202 1.9593 2.5210 H 1 UNK 0.2432 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 3 5 1 5 1 6 1 6 1 7 1 7 1 8 1 8 2 9 1 9 4 10 1 10 5 11 1 @MOLECULE FDBF00577 14 13 0 0 0 SMALL GASTEIGER @ATOM 1 C 6.9270 0.1290 -1.0650 C.3 1 UNK -0.0510 2 C1 6.9210 -0.3370 0.4060 C.3 1 UNK 0.0139 3 N 8.0840 0.2130 1.1210 N.3 1 UNK -0.1999 4 S 7.5970 1.1680 2.3490 S.3 1 UNK -0.0235 5 O 6.4720 0.5450 3.0200 O.3 1 UNK -0.2669 6 O1 8.7640 1.5610 3.1140 O.3 1 UNK -0.2669 7 H 6.0769 -0.2781 -1.5716 H 1 UNK 0.0242 8 H1 7.8226 -0.2094 -1.5427 H 1 UNK 0.0242 9 H2 6.8856 1.1976 -1.1008 H 1 UNK 0.0242 10 H3 6.9602 -1.4058 0.4378 H 1 UNK 0.0438 11 H4 6.0259 0.0112 0.8777 H 1 UNK 0.0438 12 H5 8.6487 0.7615 0.4724 H 1 UNK 0.1473 13 H6 5.7789 0.3453 2.3714 H 1 UNK 0.2432 14 H7 9.4202 1.9593 2.5210 H 1 UNK 0.2432 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 4 6 1 6 1 7 1 7 1 8 1 8 1 9 1 9 2 10 1 10 2 11 1 11 3 12 1 12 5 13 1 13 6 14 1 @MOLECULE FDBF00578 32 33 0 0 0 SMALL GASTEIGER @ATOM 1 C 6.9210 -0.3370 0.4060 C.3 1 UNK 0.0059 2 N 9.0930 2.7060 0.2940 N.pl3 1 UNK -0.3418 3 C1 7.8480 3.1930 0.5030 C.ar 1 UNK 0.0570 4 C2 7.3760 4.2980 -0.2150 C.ar 1 UNK -0.0243 5 C3 8.2590 4.9830 -1.2550 C.3 1 UNK -0.0219 6 C4 9.7380 4.7890 -0.8760 C.3 1 UNK -0.0243 7 C5 10.0040 3.2840 -0.6800 C.3 1 UNK 0.0120 8 C6 10.6370 5.3300 -2.0030 C.3 1 UNK -0.0607 9 C7 6.0880 4.7850 0.0160 C.ar 1 UNK -0.0567 10 C8 5.2720 4.1860 0.9790 C.ar 1 UNK -0.0595 11 C9 5.7440 3.0900 1.7040 C.ar 1 UNK -0.0335 12 C10 7.0210 2.5820 1.4510 C.ar 1 UNK 0.1262 13 N1 8.0840 0.2130 1.1210 N.3 1 UNK -0.1930 14 S 7.5970 1.1680 2.3490 S.O2 1 UNK 0.0599 15 O 6.4720 0.5450 3.0200 O.2 1 UNK -0.1530 16 O1 8.7640 1.5610 3.1140 O.2 1 UNK -0.1530 17 H 7.2575 -0.9606 -0.3958 H 1 UNK 0.0405 18 H1 6.3329 0.4651 0.0114 H 1 UNK 0.0405 19 H2 6.3271 -0.9153 1.0826 H 1 UNK 0.0405 20 H3 9.3931 1.9309 0.8216 H 1 UNK 0.1461 21 H4 8.0774 4.5519 -2.2174 H 1 UNK 0.0317 22 H5 8.0315 6.0281 -1.2851 H 1 UNK 0.0317 23 H6 9.9552 5.3193 0.0276 H 1 UNK 0.0316 24 H7 11.0092 3.1499 -0.3387 H 1 UNK 0.0464 25 H8 9.8517 2.7906 -1.6172 H 1 UNK 0.0464 26 H9 10.4259 4.8046 -2.9109 H 1 UNK 0.0233 27 H10 11.6642 5.1879 -1.7392 H 1 UNK 0.0233 28 H11 10.4456 6.3735 -2.1421 H 1 UNK 0.0233 29 H12 5.7376 5.5900 -0.5264 H 1 UNK 0.0621 30 H13 4.3233 4.5525 1.1539 H 1 UNK 0.0618 31 H14 5.1496 2.6550 2.4269 H 1 UNK 0.0638 32 H15 8.6487 0.7615 0.4724 H 1 UNK 0.1477 @BOND 1 8 6 1 2 5 6 1 3 5 4 1 4 6 7 1 5 7 2 1 6 4 9 ar 7 4 3 ar 8 9 10 ar 9 2 3 1 10 1 13 1 11 3 12 ar 12 10 11 ar 13 13 14 1 14 12 11 ar 15 12 14 1 16 14 15 2 17 14 16 2 18 1 17 1 19 1 18 1 20 1 19 1 21 2 20 1 22 5 21 1 23 5 22 1 24 6 23 1 25 7 24 1 26 7 25 1 27 8 26 1 28 8 27 1 29 8 28 1 30 9 29 1 31 10 30 1 32 11 31 1 33 13 32 1 @MOLECULE FDBF00579 17 16 0 0 0 SMALL GASTEIGER @ATOM 1 C 6.0940 1.4140 -1.2410 C.3 1 UNK -0.0641 2 C1 6.9270 0.1290 -1.0650 C.3 1 UNK -0.0417 3 C2 6.9210 -0.3370 0.4060 C.3 1 UNK 0.0165 4 N 8.0840 0.2130 1.1210 N.3 1 UNK -0.1996 5 S 7.5970 1.1680 2.3490 S.3 1 UNK -0.0235 6 O 6.4720 0.5450 3.0200 O.3 1 UNK -0.2669 7 O1 8.7640 1.5610 3.1140 O.3 1 UNK -0.2669 8 H 6.1148 1.7147 -2.2677 H 1 UNK 0.0230 9 H1 6.5059 2.1922 -0.6330 H 1 UNK 0.0230 10 H2 5.0830 1.2271 -0.9445 H 1 UNK 0.0230 11 H3 7.9353 0.3216 -1.3669 H 1 UNK 0.0275 12 H4 6.4957 -0.6421 -1.6685 H 1 UNK 0.0275 13 H5 6.9602 -1.4058 0.4378 H 1 UNK 0.0441 14 H6 6.0259 0.0112 0.8777 H 1 UNK 0.0441 15 H7 8.6487 0.7615 0.4724 H 1 UNK 0.1473 16 H8 5.7789 0.3453 2.3714 H 1 UNK 0.2432 17 H9 9.4202 1.9593 2.5210 H 1 UNK 0.2432 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 1 6 5 7 1 7 1 8 1 8 1 9 1 9 1 10 1 10 2 11 1 11 2 12 1 12 3 13 1 13 3 14 1 14 4 15 1 15 6 16 1 16 7 17 1 @MOLECULE FDBF00580 35 36 0 0 0 SMALL GASTEIGER @ATOM 1 C 6.9270 0.1290 -1.0650 C.3 1 UNK -0.0510 2 C1 6.9210 -0.3370 0.4060 C.3 1 UNK 0.0146 3 N 9.0930 2.7060 0.2940 N.pl3 1 UNK -0.3418 4 C2 7.8480 3.1930 0.5030 C.ar 1 UNK 0.0570 5 C3 7.3760 4.2980 -0.2150 C.ar 1 UNK -0.0243 6 C4 8.2590 4.9830 -1.2550 C.3 1 UNK -0.0219 7 C5 9.7380 4.7890 -0.8760 C.3 1 UNK -0.0243 8 C6 10.0040 3.2840 -0.6800 C.3 1 UNK 0.0120 9 C7 10.6370 5.3300 -2.0030 C.3 1 UNK -0.0607 10 C8 6.0880 4.7850 0.0160 C.ar 1 UNK -0.0567 11 C9 5.2720 4.1860 0.9790 C.ar 1 UNK -0.0595 12 C10 5.7440 3.0900 1.7040 C.ar 1 UNK -0.0335 13 C11 7.0210 2.5820 1.4510 C.ar 1 UNK 0.1262 14 N1 8.0840 0.2130 1.1210 N.3 1 UNK -0.1902 15 S 7.5970 1.1680 2.3490 S.O2 1 UNK 0.0602 16 O 6.4720 0.5450 3.0200 O.2 1 UNK -0.1530 17 O1 8.7640 1.5610 3.1140 O.2 1 UNK -0.1530 18 H 6.0769 -0.2781 -1.5716 H 1 UNK 0.0242 19 H1 7.8226 -0.2094 -1.5427 H 1 UNK 0.0242 20 H2 6.8856 1.1976 -1.1008 H 1 UNK 0.0242 21 H3 6.9602 -1.4058 0.4378 H 1 UNK 0.0438 22 H4 6.0259 0.0112 0.8777 H 1 UNK 0.0438 23 H5 9.3931 1.9309 0.8216 H 1 UNK 0.1461 24 H6 8.0774 4.5519 -2.2174 H 1 UNK 0.0317 25 H7 8.0315 6.0281 -1.2851 H 1 UNK 0.0317 26 H8 9.9552 5.3193 0.0276 H 1 UNK 0.0316 27 H9 11.0092 3.1499 -0.3387 H 1 UNK 0.0464 28 H10 9.8517 2.7906 -1.6172 H 1 UNK 0.0464 29 H11 10.4259 4.8046 -2.9109 H 1 UNK 0.0233 30 H12 11.6642 5.1879 -1.7392 H 1 UNK 0.0233 31 H13 10.4456 6.3735 -2.1421 H 1 UNK 0.0233 32 H14 5.7376 5.5900 -0.5264 H 1 UNK 0.0621 33 H15 4.3233 4.5525 1.1539 H 1 UNK 0.0618 34 H16 5.1496 2.6550 2.4269 H 1 UNK 0.0638 35 H17 8.6487 0.7615 0.4724 H 1 UNK 0.1480 @BOND 1 9 7 1 2 6 7 1 3 6 5 1 4 1 2 1 5 7 8 1 6 8 3 1 7 5 10 ar 8 5 4 ar 9 10 11 ar 10 3 4 1 11 2 14 1 12 4 13 ar 13 11 12 ar 14 14 15 1 15 13 12 ar 16 13 15 1 17 15 16 2 18 15 17 2 19 1 18 1 20 1 19 1 21 1 20 1 22 2 21 1 23 2 22 1 24 3 23 1 25 6 24 1 26 6 25 1 27 7 26 1 28 8 27 1 29 8 28 1 30 9 29 1 31 9 30 1 32 9 31 1 33 10 32 1 34 11 33 1 35 12 34 1 36 14 35 1 @MOLECULE FDBF00581 24 24 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 0.2030 3 N 5.8090 -2.5090 0.0840 N.am 1 UNK -0.2958 4 C1 5.8270 -3.9620 0.1290 C.3 1 UNK 0.0654 5 C2 4.4730 -4.5520 0.5750 C.3 1 UNK -0.0264 6 C3 3.5800 -3.4540 1.1850 C.3 1 UNK -0.0404 7 C4 3.3240 -2.3580 0.1310 C.3 1 UNK -0.0345 8 C5 4.6510 -1.7630 -0.3850 C.3 1 UNK 0.0153 9 C6 2.2370 -4.0670 1.6220 C.3 1 UNK -0.0623 10 O1 5.4990 -4.2000 -2.2100 O.co2 1 UNK -0.5479 11 C7 6.2100 -4.5090 -1.2160 C.2 1 UNK 0.0622 12 O2 7.2290 -5.2450 -1.2810 O.co2 1 UNK -0.5479 13 H 6.9225 -0.8100 0.4202 H 1 UNK 0.1253 14 H1 6.5539 -4.2514 0.8589 H 1 UNK 0.0562 15 H2 4.6447 -5.3132 1.3071 H 1 UNK 0.0289 16 H3 3.9780 -4.9658 -0.2786 H 1 UNK 0.0289 17 H4 4.0702 -3.0269 2.0348 H 1 UNK 0.0299 18 H5 2.7396 -1.5781 0.5727 H 1 UNK 0.0283 19 H6 2.8037 -2.7958 -0.6952 H 1 UNK 0.0283 20 H7 4.6420 -1.7780 -1.4549 H 1 UNK 0.0465 21 H8 4.7304 -0.7643 -0.0093 H 1 UNK 0.0465 22 H9 1.7466 -4.4942 0.7723 H 1 UNK 0.0232 23 H10 1.6175 -3.3040 2.0451 H 1 UNK 0.0232 24 H11 2.4135 -4.8288 2.3523 H 1 UNK 0.0232 @BOND 1 1 2 2 2 2 3 am 3 3 4 1 4 3 8 1 5 4 5 1 6 4 11 1 7 5 6 1 8 6 7 1 9 6 9 1 10 7 8 1 11 10 11 ar 12 11 12 ar 13 2 13 1 14 4 14 1 15 5 15 1 16 5 16 1 17 6 17 1 18 7 18 1 19 7 19 1 20 8 20 1 21 8 21 1 22 9 22 1 23 9 23 1 24 9 24 1 @MOLECULE FDBF00582 24 25 0 0 0 SMALL GASTEIGER @ATOM 1 N 9.0930 2.7060 0.2940 N.pl3 1 UNK -0.3434 2 C 7.8480 3.1930 0.5030 C.ar 1 UNK 0.0303 3 C1 7.3760 4.2980 -0.2150 C.ar 1 UNK -0.0262 4 C2 8.2590 4.9830 -1.2550 C.3 1 UNK -0.0219 5 C3 9.7380 4.7890 -0.8760 C.3 1 UNK -0.0243 6 C4 10.0040 3.2840 -0.6800 C.3 1 UNK 0.0120 7 C5 10.6370 5.3300 -2.0030 C.3 1 UNK -0.0607 8 C6 6.0880 4.7850 0.0160 C.ar 1 UNK -0.0568 9 C7 5.2720 4.1860 0.9790 C.ar 1 UNK -0.0614 10 C8 5.7440 3.0900 1.7040 C.ar 1 UNK -0.0600 11 C9 7.0210 2.5820 1.4510 C.ar 1 UNK -0.0406 12 H 9.3931 1.9309 0.8216 H 1 UNK 0.1461 13 H1 8.0318 6.0282 -1.2837 H 1 UNK 0.0317 14 H2 8.0770 4.5532 -2.2178 H 1 UNK 0.0317 15 H3 9.9552 5.3193 0.0276 H 1 UNK 0.0316 16 H4 9.8755 2.7830 -1.6167 H 1 UNK 0.0464 17 H5 11.0038 3.1634 -0.3184 H 1 UNK 0.0464 18 H6 10.4259 4.8046 -2.9109 H 1 UNK 0.0233 19 H7 11.6642 5.1879 -1.7392 H 1 UNK 0.0233 20 H8 10.4456 6.3735 -2.1421 H 1 UNK 0.0233 21 H9 5.7376 5.5900 -0.5264 H 1 UNK 0.0621 22 H10 4.3233 4.5525 1.1539 H 1 UNK 0.0618 23 H11 5.1496 2.6550 2.4269 H 1 UNK 0.0618 24 H12 7.3552 1.7524 1.9659 H 1 UNK 0.0636 @BOND 1 1 2 1 2 1 6 1 3 2 3 ar 4 2 11 ar 5 3 4 1 6 3 8 ar 7 4 5 1 8 5 6 1 9 5 7 1 10 8 9 ar 11 9 10 ar 12 10 11 ar 13 1 12 1 14 4 13 1 15 4 14 1 16 5 15 1 17 6 16 1 18 6 17 1 19 7 18 1 20 7 19 1 21 7 20 1 22 8 21 1 23 9 22 1 24 10 23 1 25 11 24 1 @MOLECULE FDBF00583 14 14 0 0 0 SMALL GASTEIGER @ATOM 1 I 2.2190 3.2970 1.0800 I 1 UNK -0.0399 2 C 2.9840 1.4700 0.4130 C.ar 1 UNK 0.0582 3 C1 2.0930 0.4280 0.1590 C.ar 1 UNK -0.0035 4 C2 2.5840 -0.7880 -0.2840 C.ar 1 UNK 0.1181 5 C3 3.9380 -0.9940 -0.4800 C.ar 1 UNK -0.0167 6 C4 4.8300 0.0480 -0.2260 C.ar 1 UNK -0.0157 7 C5 4.3530 1.2800 0.2200 C.ar 1 UNK 0.1301 8 O 5.2570 2.2730 0.4570 O.3 1 UNK -0.5057 9 O1 1.7010 -1.8220 -0.5360 O.3 1 UNK -0.5067 10 H 1.0794 0.5618 0.2996 H 1 UNK 0.0666 11 H1 4.2842 -1.9083 -0.8104 H 1 UNK 0.0655 12 H2 5.8424 -0.0929 -0.3681 H 1 UNK 0.0655 13 H3 6.1706 2.1176 0.3189 H 1 UNK 0.2922 14 H4 2.0220 -2.6495 -0.8362 H 1 UNK 0.2921 @BOND 1 9 4 1 2 5 4 ar 3 5 6 ar 4 4 3 ar 5 6 7 ar 6 3 2 ar 7 7 2 ar 8 7 8 1 9 2 1 1 10 3 10 1 11 5 11 1 12 6 12 1 13 8 13 1 14 9 14 1 @MOLECULE FDBF00584 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 I 2.2190 3.2970 1.0800 I 1 UNK -0.0400 2 C 2.9840 1.4700 0.4130 C.ar 1 UNK 0.0547 3 C1 2.0930 0.4280 0.1590 C.ar 1 UNK -0.0451 4 C2 2.5840 -0.7880 -0.2840 C.ar 1 UNK -0.0606 5 C3 3.9380 -0.9940 -0.4800 C.ar 1 UNK -0.0582 6 C4 4.8300 0.0480 -0.2260 C.ar 1 UNK -0.0191 7 C5 4.3530 1.2800 0.2200 C.ar 1 UNK 0.1299 8 O 5.2570 2.2730 0.4570 O.3 1 UNK -0.5057 9 H 1.0794 0.5618 0.2996 H 1 UNK 0.0629 10 H1 1.9246 -1.5591 -0.4725 H 1 UNK 0.0618 11 H2 4.2842 -1.9083 -0.8104 H 1 UNK 0.0619 12 H3 5.8424 -0.0929 -0.3681 H 1 UNK 0.0654 13 H4 4.9645 3.1110 0.7573 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 7 ar 8 7 8 1 9 3 9 1 10 4 10 1 11 5 11 1 12 6 12 1 13 8 13 1 @MOLECULE FDBF00585 17 17 0 0 0 SMALL GASTEIGER @ATOM 1 N 2.6160 0.8870 -1.2240 N.ar 1 UNK -0.2599 2 C 2.2600 0.3300 -0.0770 C.ar 1 UNK 0.0410 3 C1 3.0120 -0.3880 0.7910 C.ar 1 UNK -0.0404 4 C2 4.3430 -0.5620 0.4280 C.ar 1 UNK -0.0586 5 C3 4.8110 -0.0120 -0.7600 C.ar 1 UNK -0.0436 6 C4 3.9150 0.6970 -1.5440 C.ar 1 UNK 0.0279 7 C5 0.7630 0.5450 0.2970 C.3 1 UNK -0.0132 8 C6 0.0470 1.4750 -0.7640 C.3 1 UNK -0.0598 9 H 2.6233 -0.7796 1.6631 H 1 UNK 0.0635 10 H1 4.9807 -1.0971 1.0379 H 1 UNK 0.0619 11 H2 5.7949 -0.1281 -1.0489 H 1 UNK 0.0633 12 H3 4.2611 1.1050 -2.4265 H 1 UNK 0.0829 13 H4 0.2682 -0.4033 0.3228 H 1 UNK 0.0326 14 H5 0.7134 1.0172 1.2559 H 1 UNK 0.0326 15 H6 0.0895 1.0140 -1.7287 H 1 UNK 0.0233 16 H7 0.5424 2.4227 -0.7995 H 1 UNK 0.0233 17 H8 -0.9752 1.6172 -0.4814 H 1 UNK 0.0233 @BOND 1 6 1 ar 2 6 5 ar 3 1 2 ar 4 8 7 1 5 5 4 ar 6 2 7 1 7 2 3 ar 8 4 3 ar 9 3 9 1 10 4 10 1 11 5 11 1 12 6 12 1 13 7 13 1 14 7 14 1 15 8 15 1 16 8 16 1 17 8 17 1 @MOLECULE FDBF00586 19 19 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.0190 0.9160 2.6220 O.2 1 UNK -0.2757 2 C 0.6270 1.3390 1.6380 C.2 1 UNK 0.2148 3 N 1.1760 2.6070 1.6200 N.am 1 UNK -0.3291 4 C1 0.1200 -0.8670 0.4070 C.ar 1 UNK -0.0386 5 C2 0.6340 -1.8600 -0.3750 C.ar 1 UNK -0.0581 6 C3 0.0580 -3.1260 -0.2770 C.ar 1 UNK -0.0615 7 C4 -1.0060 -3.3430 0.5980 C.ar 1 UNK -0.0617 8 C5 -1.4940 -2.2920 1.3760 C.ar 1 UNK -0.0615 9 C6 -0.9170 -1.0260 1.2780 C.ar 1 UNK -0.0581 10 C7 0.7630 0.5450 0.2970 C.3 1 UNK 0.0489 11 H 1.6578 2.9235 0.8219 H 1 UNK 0.1449 12 H1 1.0853 3.1939 2.4053 H 1 UNK 0.1449 13 H2 1.4219 -1.6802 -1.0168 H 1 UNK 0.0620 14 H3 0.4193 -3.9029 -0.8523 H 1 UNK 0.0618 15 H4 -1.4323 -4.2801 0.6702 H 1 UNK 0.0618 16 H5 -2.2815 -2.4516 2.0236 H 1 UNK 0.0618 17 H6 -1.2631 -0.2365 1.8454 H 1 UNK 0.0620 18 H7 0.2734 1.0909 -0.4822 H 1 UNK 0.0407 19 H8 1.8039 0.4255 0.0800 H 1 UNK 0.0407 @BOND 1 5 6 ar 2 5 4 ar 3 6 7 ar 4 10 4 1 5 10 2 1 6 4 9 ar 7 7 8 ar 8 9 8 ar 9 3 2 am 10 2 1 2 11 3 11 1 12 3 12 1 13 5 13 1 14 6 14 1 15 7 15 1 16 8 16 1 17 9 17 1 18 10 18 1 19 10 19 1 @MOLECULE FDBF00587 18 18 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.0190 0.9160 2.6220 O.2 1 UNK -0.2756 2 C 0.6270 1.3390 1.6380 C.2 1 UNK 0.2163 3 N 1.1760 2.6070 1.6200 N.am 1 UNK -0.3290 4 N1 2.6160 0.8870 -1.2240 N.ar 1 UNK -0.2594 5 C1 2.2600 0.3300 -0.0770 C.ar 1 UNK 0.0500 6 C2 3.0120 -0.3880 0.7910 C.ar 1 UNK -0.0399 7 C3 4.3430 -0.5620 0.4280 C.ar 1 UNK -0.0586 8 C4 4.8110 -0.0120 -0.7600 C.ar 1 UNK -0.0436 9 C5 3.9150 0.6970 -1.5440 C.ar 1 UNK 0.0279 10 C6 0.7630 0.5450 0.2970 C.3 1 UNK 0.0660 11 H 1.6578 2.9235 0.8219 H 1 UNK 0.1449 12 H1 1.0853 3.1939 2.4053 H 1 UNK 0.1449 13 H2 2.6233 -0.7796 1.6631 H 1 UNK 0.0636 14 H3 4.9807 -1.0971 1.0379 H 1 UNK 0.0619 15 H4 5.7949 -0.1281 -1.0489 H 1 UNK 0.0633 16 H5 4.2611 1.1050 -2.4265 H 1 UNK 0.0829 17 H6 0.2893 -0.4083 0.4055 H 1 UNK 0.0422 18 H7 0.2955 1.1102 -0.4820 H 1 UNK 0.0422 @BOND 1 9 4 ar 2 9 8 ar 3 4 5 ar 4 8 7 ar 5 5 10 1 6 5 6 ar 7 10 2 1 8 7 6 ar 9 3 2 am 10 2 1 2 11 3 11 1 12 3 12 1 13 6 13 1 14 7 14 1 15 8 15 1 16 9 16 1 17 10 17 1 18 10 18 1 @MOLECULE FDBF00588 23 22 0 0 0 SMALL GASTEIGER @ATOM 1 N -2.2180 0.5970 -0.3920 N.4 1 UNK 0.2305 2 C -3.6040 0.9050 -0.0390 C.3 1 UNK -0.0282 3 C1 -4.4260 -0.3800 -0.0410 C.3 1 UNK -0.0219 4 C2 -3.6630 1.5920 1.3220 C.3 1 UNK -0.0219 5 C3 -2.1630 -0.1170 -1.6670 C.3 1 UNK -0.0282 6 C4 -2.7690 0.7540 -2.7630 C.3 1 UNK -0.0219 7 C5 -0.7220 -0.4930 -2.0020 C.3 1 UNK -0.0219 8 H -1.6901 1.4662 -0.4706 H 1 UNK 0.2018 9 H1 -1.8148 0.0065 0.3354 H 1 UNK 0.2018 10 H2 -4.0162 1.5766 -0.7628 H 1 UNK 0.0845 11 H3 -4.0242 -1.0616 0.6794 H 1 UNK 0.0284 12 H4 -4.3889 -0.8256 -1.0131 H 1 UNK 0.0284 13 H5 -5.4415 -0.1542 0.2093 H 1 UNK 0.0284 14 H6 -3.2561 0.9415 2.0678 H 1 UNK 0.0284 15 H7 -4.6805 1.8188 1.5632 H 1 UNK 0.0284 16 H8 -3.0938 2.4975 1.2895 H 1 UNK 0.0284 17 H9 -2.7296 -1.0217 -1.5935 H 1 UNK 0.0845 18 H10 -2.2103 1.6628 -2.8462 H 1 UNK 0.0284 19 H11 -3.7852 0.9813 -2.5169 H 1 UNK 0.0284 20 H12 -2.7366 0.2289 -3.6947 H 1 UNK 0.0284 21 H13 -0.1309 0.3954 -2.0817 H 1 UNK 0.0284 22 H14 -0.6983 -1.0218 -2.9319 H 1 UNK 0.0284 23 H15 -0.3266 -1.1161 -1.2272 H 1 UNK 0.0284 @BOND 1 6 5 1 2 7 5 1 3 5 1 1 4 1 2 1 5 3 2 1 6 2 4 1 7 1 8 1 8 1 9 1 9 2 10 1 10 3 11 1 11 3 12 1 12 3 13 1 13 4 14 1 14 4 15 1 15 4 16 1 16 5 17 1 17 6 18 1 18 6 19 1 19 6 20 1 20 7 21 1 21 7 22 1 22 7 23 1 @MOLECULE FDBF00589 26 25 0 0 0 SMALL GASTEIGER @ATOM 1 N -2.2180 0.5970 -0.3920 N.4 1 UNK 0.2366 2 C -1.4210 1.8190 -0.4540 C.3 1 UNK -0.0426 3 C1 -3.6040 0.9050 -0.0390 C.3 1 UNK -0.0267 4 C2 -4.4260 -0.3800 -0.0410 C.3 1 UNK -0.0218 5 C3 -3.6630 1.5920 1.3220 C.3 1 UNK -0.0218 6 C4 -2.1630 -0.1170 -1.6670 C.3 1 UNK -0.0267 7 C5 -2.7690 0.7540 -2.7630 C.3 1 UNK -0.0218 8 C6 -0.7220 -0.4930 -2.0020 C.3 1 UNK -0.0218 9 H -1.8263 -0.0048 0.3324 H 1 UNK 0.2036 10 H1 -1.8167 2.4649 -1.2097 H 1 UNK 0.0778 11 H2 -0.4072 1.5720 -0.6910 H 1 UNK 0.0778 12 H3 -1.4551 2.3155 0.4932 H 1 UNK 0.0778 13 H4 -4.0162 1.5766 -0.7628 H 1 UNK 0.0846 14 H5 -4.0242 -1.0616 0.6794 H 1 UNK 0.0284 15 H6 -4.3889 -0.8256 -1.0131 H 1 UNK 0.0284 16 H7 -5.4415 -0.1542 0.2093 H 1 UNK 0.0284 17 H8 -3.2561 0.9415 2.0678 H 1 UNK 0.0284 18 H9 -4.6805 1.8188 1.5632 H 1 UNK 0.0284 19 H10 -3.0938 2.4975 1.2895 H 1 UNK 0.0284 20 H11 -2.7296 -1.0217 -1.5935 H 1 UNK 0.0846 21 H12 -2.2103 1.6628 -2.8462 H 1 UNK 0.0284 22 H13 -3.7852 0.9813 -2.5169 H 1 UNK 0.0284 23 H14 -2.7366 0.2289 -3.6947 H 1 UNK 0.0284 24 H15 -0.1309 0.3954 -2.0817 H 1 UNK 0.0284 25 H16 -0.6983 -1.0218 -2.9319 H 1 UNK 0.0284 26 H17 -0.3266 -1.1161 -1.2272 H 1 UNK 0.0284 @BOND 1 7 6 1 2 8 6 1 3 6 1 1 4 2 1 1 5 1 3 1 6 4 3 1 7 3 5 1 8 1 9 1 9 2 10 1 10 2 11 1 11 2 12 1 12 3 13 1 13 4 14 1 14 4 15 1 15 4 16 1 16 5 17 1 17 5 18 1 18 5 19 1 19 6 20 1 20 7 21 1 21 7 22 1 22 7 23 1 23 8 24 1 24 8 25 1 25 8 26 1 @MOLECULE FDBF00590 22 22 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.0190 0.9160 2.6220 O.2 1 UNK -0.2754 2 C 0.6270 1.3390 1.6380 C.2 1 UNK 0.2176 3 N 1.1760 2.6070 1.6200 N.am 1 UNK -0.3288 4 C1 0.1200 -0.8670 0.4070 C.ar 1 UNK -0.0358 5 C2 0.6340 -1.8600 -0.3750 C.ar 1 UNK -0.0579 6 C3 0.0580 -3.1260 -0.2770 C.ar 1 UNK -0.0615 7 C4 -1.0060 -3.3430 0.5980 C.ar 1 UNK -0.0617 8 C5 -1.4940 -2.2920 1.3760 C.ar 1 UNK -0.0615 9 C6 -0.9170 -1.0260 1.2780 C.ar 1 UNK -0.0579 10 C7 0.7630 0.5450 0.2970 C.3 1 UNK 0.0575 11 C8 0.0470 1.4750 -0.7640 C.3 1 UNK -0.0500 12 H 1.6578 2.9235 0.8219 H 1 UNK 0.1449 13 H1 1.0853 3.1939 2.4053 H 1 UNK 0.1449 14 H2 1.4219 -1.6802 -1.0168 H 1 UNK 0.0620 15 H3 0.4193 -3.9029 -0.8523 H 1 UNK 0.0618 16 H4 -1.4323 -4.2801 0.6702 H 1 UNK 0.0618 17 H5 -2.2815 -2.4516 2.0236 H 1 UNK 0.0618 18 H6 -1.2631 -0.2365 1.8454 H 1 UNK 0.0620 19 H7 1.7778 0.3453 0.0229 H 1 UNK 0.0440 20 H8 -0.9628 1.6530 -0.4583 H 1 UNK 0.0240 21 H9 0.0508 0.9942 -1.7199 H 1 UNK 0.0240 22 H10 0.5688 2.4067 -0.8313 H 1 UNK 0.0240 @BOND 1 11 10 1 2 5 6 ar 3 5 4 ar 4 6 7 ar 5 10 4 1 6 10 2 1 7 4 9 ar 8 7 8 ar 9 9 8 ar 10 3 2 am 11 2 1 2 12 3 12 1 13 3 13 1 14 5 14 1 15 6 15 1 16 7 16 1 17 8 17 1 18 9 18 1 19 10 19 1 20 11 20 1 21 11 21 1 22 11 22 1 @MOLECULE FDBF00591 21 21 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.0190 0.9160 2.6220 O.2 1 UNK -0.2753 2 C 0.6270 1.3390 1.6380 C.2 1 UNK 0.2191 3 N 1.1760 2.6070 1.6200 N.am 1 UNK -0.3288 4 N1 2.6160 0.8870 -1.2240 N.ar 1 UNK -0.2591 5 C1 2.2600 0.3300 -0.0770 C.ar 1 UNK 0.0528 6 C2 3.0120 -0.3880 0.7910 C.ar 1 UNK -0.0397 7 C3 4.3430 -0.5620 0.4280 C.ar 1 UNK -0.0586 8 C4 4.8110 -0.0120 -0.7600 C.ar 1 UNK -0.0436 9 C5 3.9150 0.6970 -1.5440 C.ar 1 UNK 0.0279 10 C6 0.7630 0.5450 0.2970 C.3 1 UNK 0.0746 11 C7 0.0470 1.4750 -0.7640 C.3 1 UNK -0.0486 12 H 1.6578 2.9235 0.8219 H 1 UNK 0.1449 13 H1 1.0853 3.1939 2.4053 H 1 UNK 0.1449 14 H2 2.6233 -0.7796 1.6631 H 1 UNK 0.0636 15 H3 4.9807 -1.0971 1.0379 H 1 UNK 0.0619 16 H4 5.7949 -0.1281 -1.0489 H 1 UNK 0.0633 17 H5 4.2611 1.1050 -2.4265 H 1 UNK 0.0829 18 H6 0.3325 -0.4330 0.3516 H 1 UNK 0.0455 19 H7 0.5193 2.4351 -0.7730 H 1 UNK 0.0241 20 H8 -0.9842 1.5873 -0.5016 H 1 UNK 0.0241 21 H9 0.1217 1.0316 -1.7349 H 1 UNK 0.0241 @BOND 1 9 4 ar 2 9 8 ar 3 4 5 ar 4 11 10 1 5 8 7 ar 6 5 10 1 7 5 6 ar 8 10 2 1 9 7 6 ar 10 3 2 am 11 2 1 2 12 3 12 1 13 3 13 1 14 6 14 1 15 7 15 1 16 8 16 1 17 9 17 1 18 10 18 1 19 11 19 1 20 11 20 1 21 11 21 1 @MOLECULE FDBF00592 20 20 0 0 0 SMALL GASTEIGER @ATOM 1 N 2.6160 0.8870 -1.2240 N.ar 1 UNK -0.2599 2 C 2.2600 0.3300 -0.0770 C.ar 1 UNK 0.0413 3 C1 3.0120 -0.3880 0.7910 C.ar 1 UNK -0.0404 4 C2 4.3430 -0.5620 0.4280 C.ar 1 UNK -0.0586 5 C3 4.8110 -0.0120 -0.7600 C.ar 1 UNK -0.0436 6 C4 3.9150 0.6970 -1.5440 C.ar 1 UNK 0.0279 7 C5 0.7630 0.5450 0.2970 C.3 1 UNK -0.0107 8 C6 0.0470 1.4750 -0.7640 C.3 1 UNK -0.0505 9 C7 -1.4210 1.8190 -0.4540 C.3 1 UNK -0.0649 10 H 2.6233 -0.7796 1.6631 H 1 UNK 0.0635 11 H1 4.9807 -1.0971 1.0379 H 1 UNK 0.0619 12 H2 5.7949 -0.1281 -1.0489 H 1 UNK 0.0633 13 H3 4.2611 1.1050 -2.4265 H 1 UNK 0.0829 14 H4 0.2682 -0.4033 0.3228 H 1 UNK 0.0328 15 H5 0.7134 1.0172 1.2559 H 1 UNK 0.0328 16 H6 0.5957 2.3917 -0.8235 H 1 UNK 0.0266 17 H7 0.0339 0.9224 -1.6802 H 1 UNK 0.0266 18 H8 -1.4718 2.3760 0.4582 H 1 UNK 0.0230 19 H9 -1.9852 0.9156 -0.3522 H 1 UNK 0.0230 20 H10 -1.8264 2.4046 -1.2525 H 1 UNK 0.0230 @BOND 1 6 1 ar 2 6 5 ar 3 1 2 ar 4 8 9 1 5 8 7 1 6 5 4 ar 7 2 7 1 8 2 3 ar 9 4 3 ar 10 3 10 1 11 4 11 1 12 5 12 1 13 6 13 1 14 7 14 1 15 7 15 1 16 8 16 1 17 8 17 1 18 9 18 1 19 9 19 1 20 9 20 1 @MOLECULE FDBF00593 28 29 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.0190 0.9160 2.6220 O.2 1 UNK -0.2750 2 C 0.6270 1.3390 1.6380 C.2 1 UNK 0.2238 3 N 1.1760 2.6070 1.6200 N.am 1 UNK -0.3285 4 C1 0.1200 -0.8670 0.4070 C.ar 1 UNK -0.0297 5 C2 0.6340 -1.8600 -0.3750 C.ar 1 UNK -0.0575 6 C3 0.0580 -3.1260 -0.2770 C.ar 1 UNK -0.0615 7 C4 -1.0060 -3.3430 0.5980 C.ar 1 UNK -0.0617 8 C5 -1.4940 -2.2920 1.3760 C.ar 1 UNK -0.0615 9 C6 -0.9170 -1.0260 1.2780 C.ar 1 UNK -0.0575 10 N1 2.6160 0.8870 -1.2240 N.ar 1 UNK -0.2588 11 C7 2.2600 0.3300 -0.0770 C.ar 1 UNK 0.0575 12 C8 3.0120 -0.3880 0.7910 C.ar 1 UNK -0.0393 13 C9 4.3430 -0.5620 0.4280 C.ar 1 UNK -0.0586 14 C10 4.8110 -0.0120 -0.7600 C.ar 1 UNK -0.0436 15 C11 3.9150 0.6970 -1.5440 C.ar 1 UNK 0.0279 16 C12 0.7630 0.5450 0.2970 C.3 1 UNK 0.1023 17 H 1.6578 2.9235 0.8219 H 1 UNK 0.1450 18 H1 1.0853 3.1939 2.4053 H 1 UNK 0.1450 19 H2 1.4219 -1.6802 -1.0168 H 1 UNK 0.0621 20 H3 0.4193 -3.9029 -0.8523 H 1 UNK 0.0618 21 H4 -1.4323 -4.2801 0.6702 H 1 UNK 0.0618 22 H5 -2.2815 -2.4516 2.0236 H 1 UNK 0.0618 23 H6 -1.2631 -0.2365 1.8454 H 1 UNK 0.0621 24 H7 2.6233 -0.7796 1.6631 H 1 UNK 0.0636 25 H8 4.9807 -1.0971 1.0379 H 1 UNK 0.0619 26 H9 5.7949 -0.1281 -1.0489 H 1 UNK 0.0633 27 H10 4.2611 1.1050 -2.4265 H 1 UNK 0.0829 28 H11 0.2639 1.1283 -0.4484 H 1 UNK 0.0507 @BOND 1 15 10 ar 2 15 14 ar 3 10 11 ar 4 14 13 ar 5 5 6 ar 6 5 4 ar 7 6 7 ar 8 11 16 1 9 11 12 ar 10 16 4 1 11 16 2 1 12 4 9 ar 13 13 12 ar 14 7 8 ar 15 9 8 ar 16 3 2 am 17 2 1 2 18 3 17 1 19 3 18 1 20 5 19 1 21 6 20 1 22 7 21 1 23 8 22 1 24 9 23 1 25 12 24 1 26 13 25 1 27 14 26 1 28 15 27 1 29 16 28 1 @MOLECULE FDBF00594 23 23 0 0 0 SMALL GASTEIGER @ATOM 1 N -2.2180 0.5970 -0.3920 N.4 1 UNK 0.2185 2 N1 2.6160 0.8870 -1.2240 N.ar 1 UNK -0.2599 3 C 2.2600 0.3300 -0.0770 C.ar 1 UNK 0.0415 4 C1 3.0120 -0.3880 0.7910 C.ar 1 UNK -0.0404 5 C2 4.3430 -0.5620 0.4280 C.ar 1 UNK -0.0586 6 C3 4.8110 -0.0120 -0.7600 C.ar 1 UNK -0.0436 7 C4 3.9150 0.6970 -1.5440 C.ar 1 UNK 0.0279 8 C5 0.7630 0.5450 0.2970 C.3 1 UNK -0.0056 9 C6 0.0470 1.4750 -0.7640 C.3 1 UNK -0.0072 10 C7 -1.4210 1.8190 -0.4540 C.3 1 UNK -0.0350 11 H -3.1885 0.8341 -0.1863 H 1 UNK 0.1994 12 H1 -1.8533 -0.0099 0.3422 H 1 UNK 0.1994 13 H2 -2.1689 0.1132 -1.2886 H 1 UNK 0.1994 14 H3 2.6233 -0.7796 1.6631 H 1 UNK 0.0635 15 H4 4.9807 -1.0971 1.0379 H 1 UNK 0.0619 16 H5 5.7949 -0.1281 -1.0489 H 1 UNK 0.0633 17 H6 4.2611 1.1050 -2.4265 H 1 UNK 0.0829 18 H7 0.2682 -0.4033 0.3228 H 1 UNK 0.0330 19 H8 0.7134 1.0172 1.2559 H 1 UNK 0.0330 20 H9 0.5957 2.3917 -0.8235 H 1 UNK 0.0320 21 H10 0.0339 0.9224 -1.6802 H 1 UNK 0.0320 22 H11 -1.8062 2.4546 -1.2238 H 1 UNK 0.0813 23 H12 -1.4725 2.3202 0.4900 H 1 UNK 0.0813 @BOND 1 7 2 ar 2 7 6 ar 3 2 3 ar 4 9 10 1 5 9 8 1 6 6 5 ar 7 10 1 1 8 3 8 1 9 3 4 ar 10 5 4 ar 11 1 11 1 12 1 12 1 13 1 13 1 14 4 14 1 15 5 15 1 16 6 16 1 17 7 17 1 18 8 18 1 19 8 19 1 20 9 20 1 21 9 21 1 22 10 22 1 23 10 23 1 @MOLECULE FDBF00595 29 28 0 0 0 SMALL GASTEIGER @ATOM 1 N -2.2180 0.5970 -0.3920 N.4 1 UNK 0.2386 2 C 0.0470 1.4750 -0.7640 C.3 1 UNK -0.0244 3 C1 -1.4210 1.8190 -0.4540 C.3 1 UNK -0.0343 4 C2 -3.6040 0.9050 -0.0390 C.3 1 UNK -0.0264 5 C3 -4.4260 -0.3800 -0.0410 C.3 1 UNK -0.0218 6 C4 -3.6630 1.5920 1.3220 C.3 1 UNK -0.0218 7 C5 -2.1630 -0.1170 -1.6670 C.3 1 UNK -0.0264 8 C6 -2.7690 0.7540 -2.7630 C.3 1 UNK -0.0218 9 C7 -0.7220 -0.4930 -2.0020 C.3 1 UNK -0.0218 10 H -1.8263 -0.0048 0.3324 H 1 UNK 0.2038 11 H1 0.6229 2.3758 -0.8075 H 1 UNK 0.0281 12 H2 0.1038 0.9696 -1.7054 H 1 UNK 0.0281 13 H3 0.4348 0.8405 0.0054 H 1 UNK 0.0281 14 H4 -1.8062 2.4546 -1.2238 H 1 UNK 0.0812 15 H5 -1.4725 2.3202 0.4900 H 1 UNK 0.0812 16 H6 -4.0162 1.5766 -0.7628 H 1 UNK 0.0846 17 H7 -4.0242 -1.0616 0.6794 H 1 UNK 0.0284 18 H8 -4.3889 -0.8256 -1.0131 H 1 UNK 0.0284 19 H9 -5.4415 -0.1542 0.2093 H 1 UNK 0.0284 20 H10 -3.2561 0.9415 2.0678 H 1 UNK 0.0284 21 H11 -4.6805 1.8188 1.5632 H 1 UNK 0.0284 22 H12 -3.0938 2.4975 1.2895 H 1 UNK 0.0284 23 H13 -2.7296 -1.0217 -1.5935 H 1 UNK 0.0846 24 H14 -2.2103 1.6628 -2.8462 H 1 UNK 0.0284 25 H15 -3.7852 0.9813 -2.5169 H 1 UNK 0.0284 26 H16 -2.7366 0.2289 -3.6947 H 1 UNK 0.0284 27 H17 -0.1309 0.3954 -2.0817 H 1 UNK 0.0284 28 H18 -0.6983 -1.0218 -2.9319 H 1 UNK 0.0284 29 H19 -0.3266 -1.1161 -1.2272 H 1 UNK 0.0284 @BOND 1 8 7 1 2 9 7 1 3 7 1 1 4 2 3 1 5 3 1 1 6 1 4 1 7 5 4 1 8 4 6 1 9 1 10 1 10 2 11 1 11 2 12 1 12 2 13 1 13 3 14 1 14 3 15 1 15 4 16 1 16 5 17 1 17 5 18 1 18 5 19 1 19 6 20 1 20 6 21 1 21 6 22 1 22 7 23 1 23 8 24 1 24 8 25 1 25 8 26 1 26 9 27 1 27 9 28 1 28 9 29 1 @MOLECULE FDBF00596 31 32 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.1200 -0.8670 0.4070 C.ar 1 UNK -0.0269 2 C1 0.6340 -1.8600 -0.3750 C.ar 1 UNK -0.0572 3 C2 0.0580 -3.1260 -0.2770 C.ar 1 UNK -0.0615 4 C3 -1.0060 -3.3430 0.5980 C.ar 1 UNK -0.0617 5 C4 -1.4940 -2.2920 1.3760 C.ar 1 UNK -0.0615 6 C5 -0.9170 -1.0260 1.2780 C.ar 1 UNK -0.0572 7 O 0.0190 0.9160 2.6220 O.2 1 UNK -0.2747 8 C6 0.6270 1.3390 1.6380 C.2 1 UNK 0.2266 9 N 1.1760 2.6070 1.6200 N.am 1 UNK -0.3283 10 N1 2.6160 0.8870 -1.2240 N.ar 1 UNK -0.2585 11 C7 2.2600 0.3300 -0.0770 C.ar 1 UNK 0.0603 12 C8 3.0120 -0.3880 0.7910 C.ar 1 UNK -0.0390 13 C9 4.3430 -0.5620 0.4280 C.ar 1 UNK -0.0586 14 C10 4.8110 -0.0120 -0.7600 C.ar 1 UNK -0.0436 15 C11 3.9150 0.6970 -1.5440 C.ar 1 UNK 0.0279 16 C12 0.7630 0.5450 0.2970 C.3 1 UNK 0.1105 17 C13 0.0470 1.4750 -0.7640 C.3 1 UNK -0.0416 18 H 1.4219 -1.6802 -1.0168 H 1 UNK 0.0621 19 H1 0.4193 -3.9029 -0.8523 H 1 UNK 0.0618 20 H2 -1.4323 -4.2801 0.6702 H 1 UNK 0.0618 21 H3 -2.2815 -2.4516 2.0236 H 1 UNK 0.0618 22 H4 -1.2631 -0.2365 1.8454 H 1 UNK 0.0621 23 H5 1.6578 2.9235 0.8219 H 1 UNK 0.1450 24 H6 1.0853 3.1939 2.4053 H 1 UNK 0.1450 25 H7 2.6233 -0.7796 1.6631 H 1 UNK 0.0636 26 H8 4.9807 -1.0971 1.0379 H 1 UNK 0.0619 27 H9 5.7949 -0.1281 -1.0489 H 1 UNK 0.0633 28 H10 4.2611 1.1050 -2.4265 H 1 UNK 0.0829 29 H11 0.0873 1.0128 -1.7282 H 1 UNK 0.0247 30 H12 0.5440 2.4219 -0.8013 H 1 UNK 0.0247 31 H13 -0.9745 1.6193 -0.4801 H 1 UNK 0.0247 @BOND 1 15 10 ar 2 15 14 ar 3 10 11 ar 4 17 16 1 5 14 13 ar 6 2 3 ar 7 2 1 ar 8 3 4 ar 9 11 16 1 10 11 12 ar 11 16 1 1 12 16 8 1 13 1 6 ar 14 13 12 ar 15 4 5 ar 16 6 5 ar 17 9 8 am 18 8 7 2 19 2 18 1 20 3 19 1 21 4 20 1 22 5 21 1 23 6 22 1 24 9 23 1 25 9 24 1 26 12 25 1 27 13 26 1 28 14 27 1 29 15 28 1 30 17 29 1 31 17 30 1 32 17 31 1 @MOLECULE FDBF00597 25 25 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.1200 -0.8670 0.4070 C.ar 1 UNK -0.0355 2 C1 0.6340 -1.8600 -0.3750 C.ar 1 UNK -0.0578 3 C2 0.0580 -3.1260 -0.2770 C.ar 1 UNK -0.0615 4 C3 -1.0060 -3.3430 0.5980 C.ar 1 UNK -0.0617 5 C4 -1.4940 -2.2920 1.3760 C.ar 1 UNK -0.0615 6 C5 -0.9170 -1.0260 1.2780 C.ar 1 UNK -0.0578 7 O 0.0190 0.9160 2.6220 O.2 1 UNK -0.2754 8 C6 0.6270 1.3390 1.6380 C.2 1 UNK 0.2179 9 N 1.1760 2.6070 1.6200 N.am 1 UNK -0.3288 10 C7 0.7630 0.5450 0.2970 C.3 1 UNK 0.0601 11 C8 0.0470 1.4750 -0.7640 C.3 1 UNK -0.0407 12 C9 -1.4210 1.8190 -0.4540 C.3 1 UNK -0.0643 13 H 1.4219 -1.6802 -1.0168 H 1 UNK 0.0620 14 H1 0.4193 -3.9029 -0.8523 H 1 UNK 0.0618 15 H2 -1.4323 -4.2801 0.6702 H 1 UNK 0.0618 16 H3 -2.2815 -2.4516 2.0236 H 1 UNK 0.0618 17 H4 -1.2631 -0.2365 1.8454 H 1 UNK 0.0620 18 H5 1.6578 2.9235 0.8219 H 1 UNK 0.1449 19 H6 1.0853 3.1939 2.4053 H 1 UNK 0.1449 20 H7 1.7778 0.3453 0.0229 H 1 UNK 0.0443 21 H8 0.5957 2.3917 -0.8235 H 1 UNK 0.0273 22 H9 0.0339 0.9224 -1.6802 H 1 UNK 0.0273 23 H10 -1.4718 2.3760 0.4582 H 1 UNK 0.0230 24 H11 -1.9852 0.9156 -0.3522 H 1 UNK 0.0230 25 H12 -1.8264 2.4046 -1.2525 H 1 UNK 0.0230 @BOND 1 11 12 1 2 11 10 1 3 2 3 ar 4 2 1 ar 5 3 4 ar 6 10 1 1 7 10 8 1 8 1 6 ar 9 4 5 ar 10 6 5 ar 11 9 8 am 12 8 7 2 13 2 13 1 14 3 14 1 15 4 15 1 16 5 16 1 17 6 17 1 18 9 18 1 19 9 19 1 20 10 20 1 21 11 21 1 22 11 22 1 23 12 23 1 24 12 24 1 25 12 25 1 @MOLECULE FDBF00598 24 24 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.0190 0.9160 2.6220 O.2 1 UNK -0.2753 2 C 0.6270 1.3390 1.6380 C.2 1 UNK 0.2194 3 N 1.1760 2.6070 1.6200 N.am 1 UNK -0.3288 4 N1 2.6160 0.8870 -1.2240 N.ar 1 UNK -0.2591 5 C1 2.2600 0.3300 -0.0770 C.ar 1 UNK 0.0531 6 C2 3.0120 -0.3880 0.7910 C.ar 1 UNK -0.0396 7 C3 4.3430 -0.5620 0.4280 C.ar 1 UNK -0.0586 8 C4 4.8110 -0.0120 -0.7600 C.ar 1 UNK -0.0436 9 C5 3.9150 0.6970 -1.5440 C.ar 1 UNK 0.0279 10 C6 0.7630 0.5450 0.2970 C.3 1 UNK 0.0771 11 C7 0.0470 1.4750 -0.7640 C.3 1 UNK -0.0393 12 C8 -1.4210 1.8190 -0.4540 C.3 1 UNK -0.0642 13 H 1.6578 2.9235 0.8219 H 1 UNK 0.1449 14 H1 1.0853 3.1939 2.4053 H 1 UNK 0.1449 15 H2 2.6233 -0.7796 1.6631 H 1 UNK 0.0636 16 H3 4.9807 -1.0971 1.0379 H 1 UNK 0.0619 17 H4 5.7949 -0.1281 -1.0489 H 1 UNK 0.0633 18 H5 4.2611 1.1050 -2.4265 H 1 UNK 0.0829 19 H6 0.3325 -0.4330 0.3516 H 1 UNK 0.0458 20 H7 0.5957 2.3917 -0.8235 H 1 UNK 0.0273 21 H8 0.0339 0.9224 -1.6802 H 1 UNK 0.0273 22 H9 -1.4718 2.3760 0.4582 H 1 UNK 0.0230 23 H10 -1.9852 0.9156 -0.3522 H 1 UNK 0.0230 24 H11 -1.8264 2.4046 -1.2525 H 1 UNK 0.0230 @BOND 1 9 4 ar 2 9 8 ar 3 4 5 ar 4 11 12 1 5 11 10 1 6 8 7 ar 7 5 10 1 8 5 6 ar 9 10 2 1 10 7 6 ar 11 3 2 am 12 2 1 2 13 3 13 1 14 3 14 1 15 6 15 1 16 7 16 1 17 8 17 1 18 9 18 1 19 10 19 1 20 11 20 1 21 11 21 1 22 12 22 1 23 12 23 1 24 12 24 1 @MOLECULE FDBF00601 19 19 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.0060 1.0870 0.0990 O.3 1 UNK -0.3875 2 Cl -1.4860 -5.2800 0.7140 Cl 1 UNK -0.0835 3 C -1.3860 -3.6030 0.3410 C.ar 1 UNK 0.0410 4 C1 -1.8420 -3.1340 -0.8920 C.ar 1 UNK -0.0431 5 C2 -1.7610 -1.7750 -1.1940 C.ar 1 UNK -0.0548 6 C3 -1.2270 -0.9240 -0.2560 C.ar 1 UNK -0.0193 7 C4 -0.7690 -1.3530 0.9680 C.ar 1 UNK -0.0548 8 C5 -0.8500 -2.7120 1.2700 C.ar 1 UNK -0.0431 9 C6 -1.1370 0.5690 -0.5880 C.3 1 UNK 0.0774 10 C7 -0.8480 0.8920 -2.0680 C.3 1 UNK -0.0348 11 H 0.0810 2.0344 -0.0899 H 1 UNK 0.2102 12 H1 -2.2390 -3.7928 -1.5800 H 1 UNK 0.0632 13 H2 -2.0948 -1.4160 -2.1021 H 1 UNK 0.0622 14 H3 -0.3743 -0.6841 1.6476 H 1 UNK 0.0622 15 H4 -0.5130 -3.0585 2.1818 H 1 UNK 0.0632 16 H5 -2.0878 0.9809 -0.3211 H 1 UNK 0.0641 17 H6 0.1018 0.4833 -2.3434 H 1 UNK 0.0258 18 H7 -0.8330 1.9531 -2.2052 H 1 UNK 0.0258 19 H8 -1.6122 0.4637 -2.6824 H 1 UNK 0.0258 @BOND 1 10 9 1 2 5 4 ar 3 5 6 ar 4 4 3 ar 5 9 6 1 6 9 1 1 7 6 7 ar 8 3 2 1 9 3 8 ar 10 7 8 ar 11 1 11 1 12 4 12 1 13 5 13 1 14 7 14 1 15 8 15 1 16 9 16 1 17 10 17 1 18 10 18 1 19 10 19 1 @MOLECULE FDBF00602 24 24 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.3660 0.9980 0.4690 C.3 1 UNK -0.0125 2 N 4.8530 0.8960 0.7160 N.4 1 UNK 0.2352 3 C1 3.6630 0.2870 0.1060 C.3 1 UNK -0.0212 4 C2 3.9650 0.3880 -1.3910 C.3 1 UNK -0.0049 5 C3 5.4860 0.4410 -1.4920 C.3 1 UNK -0.0074 6 C4 5.9830 0.3750 -0.0580 C.3 1 UNK -0.0317 7 C5 4.9930 0.5940 2.1350 C.3 1 UNK -0.0428 8 C6 1.1880 0.4170 -0.2840 C.3 1 UNK -0.0602 9 H 2.1936 0.8928 1.5198 H 1 UNK 0.0317 10 H1 2.4612 2.0296 0.2012 H 1 UNK 0.0317 11 H2 4.7933 1.9138 0.6845 H 1 UNK 0.2033 12 H3 3.4987 -0.7132 0.4488 H 1 UNK 0.0851 13 H4 3.5846 -0.4677 -1.9087 H 1 UNK 0.0322 14 H5 3.5056 1.2471 -1.8336 H 1 UNK 0.0322 15 H6 5.7997 1.3526 -1.9562 H 1 UNK 0.0319 16 H7 5.8753 -0.3583 -2.0873 H 1 UNK 0.0319 17 H8 6.8520 0.9850 0.0747 H 1 UNK 0.0814 18 H9 6.2741 -0.6109 0.2388 H 1 UNK 0.0814 19 H10 5.0639 -0.4652 2.2689 H 1 UNK 0.0778 20 H11 4.1399 0.9641 2.6643 H 1 UNK 0.0778 21 H12 5.8780 1.0614 2.5135 H 1 UNK 0.0778 22 H13 1.0762 -0.6162 -0.0291 H 1 UNK 0.0232 23 H14 1.3574 0.5083 -1.3366 H 1 UNK 0.0232 24 H15 0.2979 0.9482 -0.0185 H 1 UNK 0.0232 @BOND 1 5 4 1 2 5 6 1 3 4 3 1 4 8 1 1 5 6 2 1 6 3 1 1 7 3 2 1 8 2 7 1 9 1 9 1 10 1 10 1 11 2 11 1 12 3 12 1 13 4 13 1 14 4 14 1 15 5 15 1 16 5 16 1 17 6 17 1 18 6 18 1 19 7 19 1 20 7 20 1 21 7 21 1 22 8 22 1 23 8 23 1 24 8 24 1 @MOLECULE FDBF00603 15 14 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.0060 1.0870 0.0990 O.3 1 UNK -0.3803 2 C 2.3660 0.9980 0.4690 C.3 1 UNK -0.0416 3 C1 -1.1370 0.5690 -0.5880 C.3 1 UNK 0.0448 4 C2 -0.8480 0.8920 -2.0680 C.3 1 UNK -0.0416 5 C3 1.1880 0.4170 -0.2840 C.3 1 UNK 0.0448 6 H 3.2615 0.4903 0.1770 H 1 UNK 0.0252 7 H1 2.2129 0.8747 1.5208 H 1 UNK 0.0252 8 H2 2.4562 2.0396 0.2414 H 1 UNK 0.0252 9 H3 -1.2234 -0.4869 -0.4381 H 1 UNK 0.0557 10 H4 -2.0586 0.9906 -0.2447 H 1 UNK 0.0557 11 H5 0.0818 0.4471 -2.3552 H 1 UNK 0.0252 12 H6 -0.7907 1.9527 -2.1970 H 1 UNK 0.0252 13 H7 -1.6345 0.5004 -2.6787 H 1 UNK 0.0252 14 H8 1.3428 0.5402 -1.3355 H 1 UNK 0.0557 15 H9 1.0990 -0.6238 -0.0523 H 1 UNK 0.0557 @BOND 1 4 3 1 2 3 1 1 3 5 1 1 4 5 2 1 5 2 6 1 6 2 7 1 7 2 8 1 8 3 9 1 9 3 10 1 10 4 11 1 11 4 12 1 12 4 13 1 13 5 14 1 14 5 15 1 @MOLECULE FDBF00604 22 22 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.0060 1.0870 0.0990 O.3 1 UNK -0.3755 2 Cl -1.4860 -5.2800 0.7140 Cl 1 UNK -0.0835 3 C -1.3860 -3.6030 0.3410 C.ar 1 UNK 0.0410 4 C1 -1.8420 -3.1340 -0.8920 C.ar 1 UNK -0.0431 5 C2 -1.7610 -1.7750 -1.1940 C.ar 1 UNK -0.0548 6 C3 -1.2270 -0.9240 -0.2560 C.ar 1 UNK -0.0191 7 C4 -0.7690 -1.3530 0.9680 C.ar 1 UNK -0.0548 8 C5 -0.8500 -2.7120 1.2700 C.ar 1 UNK -0.0431 9 C6 -1.1370 0.5690 -0.5880 C.3 1 UNK 0.0805 10 C7 -0.8480 0.8920 -2.0680 C.3 1 UNK -0.0345 11 C8 1.1880 0.4170 -0.2840 C.3 1 UNK 0.0372 12 H -2.2390 -3.7928 -1.5800 H 1 UNK 0.0632 13 H1 -2.0948 -1.4160 -2.1021 H 1 UNK 0.0622 14 H2 -0.3743 -0.6841 1.6476 H 1 UNK 0.0622 15 H3 -0.5130 -3.0585 2.1818 H 1 UNK 0.0632 16 H4 -2.0878 0.9809 -0.3211 H 1 UNK 0.0643 17 H5 0.1018 0.4833 -2.3434 H 1 UNK 0.0258 18 H6 -0.8330 1.9531 -2.2052 H 1 UNK 0.0258 19 H7 -1.6122 0.4637 -2.6824 H 1 UNK 0.0258 20 H8 2.0168 0.8313 0.2511 H 1 UNK 0.0524 21 H9 1.3446 0.5402 -1.3353 H 1 UNK 0.0524 22 H10 1.1012 -0.6248 -0.0561 H 1 UNK 0.0524 @BOND 1 10 9 1 2 5 4 ar 3 5 6 ar 4 4 3 ar 5 9 6 1 6 9 1 1 7 11 1 1 8 6 7 ar 9 3 2 1 10 3 8 ar 11 7 8 ar 12 4 12 1 13 5 13 1 14 7 14 1 15 8 15 1 16 9 16 1 17 10 17 1 18 10 18 1 19 10 19 1 20 11 20 1 21 11 21 1 22 11 22 1 @MOLECULE FDBF00605 22 22 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.0060 1.0870 0.0990 O.3 1 UNK -0.3755 2 C -1.1370 0.5690 -0.5880 C.3 1 UNK 0.0805 3 C1 -0.8480 0.8920 -2.0680 C.3 1 UNK -0.0345 4 C2 1.1880 0.4170 -0.2840 C.3 1 UNK 0.0372 5 C3 -2.4060 1.3130 -0.1520 C.ar 1 UNK -0.0192 6 C4 -3.6090 0.9300 -0.6950 C.ar 1 UNK -0.0561 7 C5 -4.7630 1.6070 -0.2980 C.ar 1 UNK -0.0614 8 C6 -4.6780 2.6460 0.6280 C.ar 1 UNK -0.0617 9 C7 -3.4410 3.0080 1.1590 C.ar 1 UNK -0.0614 10 C8 -2.2870 2.3320 0.7630 C.ar 1 UNK -0.0561 11 H -1.2907 -0.4729 -0.3990 H 1 UNK 0.0643 12 H1 -0.7057 1.9464 -2.1817 H 1 UNK 0.0258 13 H2 -1.6746 0.5767 -2.6699 H 1 UNK 0.0258 14 H3 0.0368 0.3770 -2.3793 H 1 UNK 0.0258 15 H4 2.0168 0.8313 0.2511 H 1 UNK 0.0524 16 H5 1.3446 0.5402 -1.3353 H 1 UNK 0.0524 17 H6 1.1012 -0.6248 -0.0561 H 1 UNK 0.0524 18 H7 -3.6579 0.1599 -1.3802 H 1 UNK 0.0621 19 H8 -5.6792 1.3386 -0.6898 H 1 UNK 0.0618 20 H9 -5.5314 3.1473 0.9204 H 1 UNK 0.0618 21 H10 -3.3790 3.7763 1.8452 H 1 UNK 0.0618 22 H11 -1.3652 2.5908 1.1480 H 1 UNK 0.0621 @BOND 1 3 2 1 2 6 7 ar 3 6 5 ar 4 2 5 1 5 2 1 1 6 7 8 ar 7 4 1 1 8 5 10 ar 9 8 9 ar 10 10 9 ar 11 2 11 1 12 3 12 1 13 3 13 1 14 3 14 1 15 4 15 1 16 4 16 1 17 4 17 1 18 6 18 1 19 7 19 1 20 8 20 1 21 9 21 1 22 10 22 1 @MOLECULE FDBF00606 25 25 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.0060 1.0870 0.0990 O.3 1 UNK -0.3948 2 C 2.3660 0.9980 0.4690 C.3 1 UNK 0.0135 3 N 4.8530 0.8960 0.7160 N.4 1 UNK 0.2353 4 C1 3.6630 0.2870 0.1060 C.3 1 UNK -0.0188 5 C2 3.9650 0.3880 -1.3910 C.3 1 UNK -0.0048 6 C3 5.4860 0.4410 -1.4920 C.3 1 UNK -0.0074 7 C4 5.9830 0.3750 -0.0580 C.3 1 UNK -0.0317 8 C5 4.9930 0.5940 2.1350 C.3 1 UNK -0.0428 9 C6 1.1880 0.4170 -0.2840 C.3 1 UNK 0.0493 10 H -0.7574 0.7113 -0.3860 H 1 UNK 0.2094 11 H1 2.1936 0.8928 1.5198 H 1 UNK 0.0342 12 H2 2.4612 2.0296 0.2012 H 1 UNK 0.0342 13 H3 4.7933 1.9138 0.6845 H 1 UNK 0.2033 14 H4 3.4987 -0.7132 0.4488 H 1 UNK 0.0852 15 H5 3.5846 -0.4677 -1.9087 H 1 UNK 0.0322 16 H6 3.5056 1.2471 -1.8336 H 1 UNK 0.0322 17 H7 5.7997 1.3526 -1.9562 H 1 UNK 0.0319 18 H8 5.8753 -0.3583 -2.0873 H 1 UNK 0.0319 19 H9 6.8520 0.9850 0.0747 H 1 UNK 0.0814 20 H10 6.2741 -0.6109 0.2388 H 1 UNK 0.0814 21 H11 5.0639 -0.4652 2.2689 H 1 UNK 0.0778 22 H12 4.1399 0.9641 2.6643 H 1 UNK 0.0778 23 H13 5.8780 1.0614 2.5135 H 1 UNK 0.0778 24 H14 1.3428 0.5402 -1.3355 H 1 UNK 0.0559 25 H15 1.0990 -0.6238 -0.0523 H 1 UNK 0.0559 @BOND 1 6 5 1 2 6 7 1 3 5 4 1 4 9 1 1 5 9 2 1 6 7 3 1 7 4 2 1 8 4 3 1 9 3 8 1 10 1 10 1 11 2 11 1 12 2 12 1 13 3 13 1 14 4 14 1 15 5 15 1 16 5 16 1 17 6 17 1 18 6 18 1 19 7 19 1 20 7 20 1 21 8 21 1 22 8 22 1 23 8 23 1 24 9 24 1 25 9 25 1 @MOLECULE FDBF00607 25 25 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.0060 1.0870 0.0990 O.3 1 UNK -0.3725 2 C 2.3660 0.9980 0.4690 C.3 1 UNK -0.0415 3 C1 -1.1370 0.5690 -0.5880 C.3 1 UNK 0.0808 4 C2 -0.8480 0.8920 -2.0680 C.3 1 UNK -0.0345 5 C3 1.1880 0.4170 -0.2840 C.3 1 UNK 0.0456 6 C4 -2.4060 1.3130 -0.1520 C.ar 1 UNK -0.0192 7 C5 -3.6090 0.9300 -0.6950 C.ar 1 UNK -0.0561 8 C6 -4.7630 1.6070 -0.2980 C.ar 1 UNK -0.0614 9 C7 -4.6780 2.6460 0.6280 C.ar 1 UNK -0.0617 10 C8 -3.4410 3.0080 1.1590 C.ar 1 UNK -0.0614 11 C9 -2.2870 2.3320 0.7630 C.ar 1 UNK -0.0561 12 H 3.2615 0.4903 0.1770 H 1 UNK 0.0252 13 H1 2.2129 0.8747 1.5208 H 1 UNK 0.0252 14 H2 2.4562 2.0396 0.2414 H 1 UNK 0.0252 15 H3 -1.2907 -0.4729 -0.3990 H 1 UNK 0.0643 16 H4 -0.7057 1.9464 -2.1817 H 1 UNK 0.0258 17 H5 -1.6746 0.5767 -2.6699 H 1 UNK 0.0258 18 H6 0.0368 0.3770 -2.3793 H 1 UNK 0.0258 19 H7 1.3428 0.5402 -1.3355 H 1 UNK 0.0557 20 H8 1.0990 -0.6238 -0.0523 H 1 UNK 0.0557 21 H9 -3.6579 0.1599 -1.3802 H 1 UNK 0.0621 22 H10 -5.6792 1.3386 -0.6898 H 1 UNK 0.0618 23 H11 -5.5314 3.1473 0.9204 H 1 UNK 0.0618 24 H12 -3.3790 3.7763 1.8452 H 1 UNK 0.0618 25 H13 -1.3652 2.5908 1.1480 H 1 UNK 0.0621 @BOND 1 4 3 1 2 7 8 ar 3 7 6 ar 4 3 6 1 5 3 1 1 6 8 9 ar 7 5 1 1 8 5 2 1 9 6 11 ar 10 9 10 ar 11 11 10 ar 12 2 12 1 13 2 13 1 14 2 14 1 15 3 15 1 16 4 16 1 17 4 17 1 18 4 18 1 19 5 19 1 20 5 20 1 21 7 21 1 22 8 22 1 23 9 23 1 24 10 24 1 25 11 25 1 @MOLECULE FDBF00608 21 21 0 0 0 SMALL GASTEIGER @ATOM 1 O -1.3930 -1.1090 0.6640 O.3 1 UNK -0.3741 2 C -2.6420 -1.5920 1.1760 C.3 1 UNK 0.0584 3 C1 -3.7950 -1.3940 0.1680 C.3 1 UNK 0.0018 4 C2 -3.4210 -1.8390 -1.2590 C.3 1 UNK 0.0856 5 C3 -2.0250 -1.3650 -1.6720 C.3 1 UNK 0.1043 6 C4 -0.9950 -1.6740 -0.5840 C.3 1 UNK 0.0764 7 O1 -3.4530 -3.2640 -1.3430 O.3 1 UNK -0.3891 8 O2 -2.0400 0.0440 -1.9030 O.3 1 UNK -0.3870 9 C5 -2.5090 -3.0320 1.6740 C.3 1 UNK -0.0386 10 H -2.9051 -0.9994 2.0272 H 1 UNK 0.0594 11 H1 -4.0556 -0.3565 0.1457 H 1 UNK 0.0316 12 H2 -4.6145 -2.0013 0.4913 H 1 UNK 0.0316 13 H3 -4.1366 -1.3968 -1.9202 H 1 UNK 0.0621 14 H4 -1.7529 -1.8842 -2.5671 H 1 UNK 0.0642 15 H5 -0.9056 -2.7348 -0.4764 H 1 UNK 0.0586 16 H6 -0.0556 -1.2486 -0.8696 H 1 UNK 0.0586 17 H7 -2.7964 -3.6385 -0.7351 H 1 UNK 0.2099 18 H8 -2.2877 0.5031 -1.0852 H 1 UNK 0.2100 19 H9 -2.2453 -3.6694 0.8560 H 1 UNK 0.0255 20 H10 -3.4410 -3.3530 2.0902 H 1 UNK 0.0255 21 H11 -1.7477 -3.0811 2.4242 H 1 UNK 0.0255 @BOND 1 1 2 1 2 1 6 1 3 2 3 1 4 2 9 1 5 3 4 1 6 4 7 1 7 4 5 1 8 5 8 1 9 5 6 1 10 2 10 1 11 3 11 1 12 3 12 1 13 4 13 1 14 5 14 1 15 6 15 1 16 6 16 1 17 7 17 1 18 8 18 1 19 9 19 1 20 9 20 1 21 9 21 1 @MOLECULE FDBF00609 18 18 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.9980 -0.3600 1.3560 O.3 1 UNK -0.3770 2 C 1.8870 -0.1020 0.4900 C.3 1 UNK 0.0502 3 C1 1.2770 -1.4130 -0.0230 C.3 1 UNK -0.0008 4 C2 2.3390 -2.2970 -0.6820 C.3 1 UNK 0.0853 5 C3 3.5590 -2.4380 0.2270 C.3 1 UNK 0.1043 6 C4 4.0570 -1.0790 0.7200 C.3 1 UNK 0.0760 7 O1 1.7700 -3.5890 -0.9060 O.3 1 UNK -0.3891 8 O2 4.5930 -3.1180 -0.4760 O.3 1 UNK -0.3870 9 H 2.2206 0.4792 -0.3441 H 1 UNK 0.0560 10 H1 1.1401 0.4300 1.0413 H 1 UNK 0.0560 11 H2 0.5166 -1.1867 -0.7410 H 1 UNK 0.0313 12 H3 0.8639 -1.9431 0.8096 H 1 UNK 0.0313 13 H4 2.6504 -1.8525 -1.6042 H 1 UNK 0.0620 14 H5 3.2736 -3.0041 1.0890 H 1 UNK 0.0642 15 H6 4.8521 -1.2280 1.4204 H 1 UNK 0.0586 16 H7 4.4060 -0.5128 -0.1182 H 1 UNK 0.0586 17 H8 1.4953 -3.9727 -0.0585 H 1 UNK 0.2099 18 H9 4.8478 -2.6008 -1.2561 H 1 UNK 0.2100 @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 8 1 8 5 6 1 9 2 9 1 10 2 10 1 11 3 11 1 12 3 12 1 13 4 13 1 14 5 14 1 15 6 15 1 16 6 16 1 17 7 17 1 18 8 18 1 @MOLECULE FDBF00610 22 22 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.7730 -0.6900 0.2950 C.3 1 UNK -0.0361 2 C1 -1.7710 0.3790 -0.1540 C.3 1 UNK 0.0633 3 C2 -1.7060 1.5990 0.7780 C.3 1 UNK -0.0243 4 C3 -2.7530 2.6570 0.4240 C.3 1 UNK -0.0505 5 C4 -4.1580 2.0660 0.3820 C.3 1 UNK -0.0529 6 C5 -4.2370 0.8680 -0.5590 C.3 1 UNK -0.0505 7 C6 -3.1960 -0.1960 -0.2060 C.3 1 UNK -0.0243 8 O -1.3930 0.8060 -1.4660 O.3 1 UNK -0.3888 9 H -0.8311 -1.5313 -0.3636 H 1 UNK 0.0257 10 H1 -1.0073 -1.0005 1.2918 H 1 UNK 0.0257 11 H2 0.2175 -0.2859 0.2709 H 1 UNK 0.0257 12 H3 -0.7334 2.0385 0.7020 H 1 UNK 0.0293 13 H4 -1.9057 1.2613 1.7735 H 1 UNK 0.0293 14 H5 -2.7248 3.4330 1.1601 H 1 UNK 0.0266 15 H6 -2.5234 3.0424 -0.5474 H 1 UNK 0.0266 16 H7 -4.4318 1.7518 1.3675 H 1 UNK 0.0265 17 H8 -4.8266 2.8192 0.0207 H 1 UNK 0.0265 18 H9 -5.2131 0.4353 -0.4889 H 1 UNK 0.0266 19 H10 -4.0410 1.2106 -1.5536 H 1 UNK 0.0266 20 H11 -3.2288 -0.9687 -0.9455 H 1 UNK 0.0293 21 H12 -3.4320 -0.5762 0.7659 H 1 UNK 0.0293 22 H13 -1.4265 0.0509 -2.0740 H 1 UNK 0.2101 @BOND 1 8 2 1 2 6 7 1 3 6 5 1 4 7 2 1 5 2 1 1 6 2 3 1 7 5 4 1 8 4 3 1 9 1 9 1 10 1 10 1 11 1 11 1 12 3 12 1 13 3 13 1 14 4 14 1 15 4 15 1 16 5 16 1 17 5 17 1 18 6 18 1 19 6 19 1 20 7 20 1 21 7 21 1 22 8 22 1 @MOLECULE FDBF00611 25 25 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.8660 -1.9880 -0.5360 C.3 1 UNK -0.0627 2 C1 -0.7730 -0.6900 0.2950 C.3 1 UNK -0.0268 3 C2 -1.7710 0.3790 -0.1540 C.3 1 UNK 0.0659 4 C3 -1.7060 1.5990 0.7780 C.3 1 UNK -0.0240 5 C4 -2.7530 2.6570 0.4240 C.3 1 UNK -0.0505 6 C5 -4.1580 2.0660 0.3820 C.3 1 UNK -0.0529 7 C6 -4.2370 0.8680 -0.5590 C.3 1 UNK -0.0505 8 C7 -3.1960 -0.1960 -0.2060 C.3 1 UNK -0.0240 9 O -1.3930 0.8060 -1.4660 O.3 1 UNK -0.3886 10 H -0.1470 -2.6941 -0.1763 H 1 UNK 0.0231 11 H1 -0.6668 -1.7683 -1.5641 H 1 UNK 0.0231 12 H2 -1.8487 -2.4011 -0.4435 H 1 UNK 0.0231 13 H3 0.2166 -0.2943 0.1999 H 1 UNK 0.0290 14 H4 -1.0067 -0.9410 1.3086 H 1 UNK 0.0290 15 H5 -0.7334 2.0385 0.7020 H 1 UNK 0.0293 16 H6 -1.9057 1.2613 1.7735 H 1 UNK 0.0293 17 H7 -2.7248 3.4330 1.1601 H 1 UNK 0.0266 18 H8 -2.5234 3.0424 -0.5474 H 1 UNK 0.0266 19 H9 -4.4318 1.7518 1.3675 H 1 UNK 0.0265 20 H10 -4.8266 2.8192 0.0207 H 1 UNK 0.0265 21 H11 -5.2131 0.4353 -0.4889 H 1 UNK 0.0266 22 H12 -4.0410 1.2106 -1.5536 H 1 UNK 0.0266 23 H13 -3.2288 -0.9687 -0.9455 H 1 UNK 0.0293 24 H14 -3.4320 -0.5762 0.7659 H 1 UNK 0.0293 25 H15 -1.4265 0.0509 -2.0740 H 1 UNK 0.2102 @BOND 1 9 3 1 2 7 8 1 3 7 6 1 4 1 2 1 5 8 3 1 6 3 2 1 7 3 4 1 8 6 5 1 9 5 4 1 10 1 10 1 11 1 11 1 12 1 12 1 13 2 13 1 14 2 14 1 15 4 15 1 16 4 16 1 17 5 17 1 18 5 18 1 19 6 19 1 20 6 20 1 21 7 21 1 22 7 22 1 23 8 23 1 24 8 24 1 25 9 25 1 @MOLECULE FDBF00612 34 34 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.8660 -1.9880 -0.5360 C.3 1 UNK -0.0298 2 C1 -0.7730 -0.6900 0.2950 C.3 1 UNK 0.0163 3 C2 -1.7710 0.3790 -0.1540 C.3 1 UNK 0.0709 4 C3 -1.7060 1.5990 0.7780 C.3 1 UNK -0.0238 5 C4 -2.7530 2.6570 0.4240 C.3 1 UNK -0.0505 6 C5 -4.1580 2.0660 0.3820 C.3 1 UNK -0.0529 7 C6 -4.2370 0.8680 -0.5590 C.3 1 UNK -0.0505 8 C7 -3.1960 -0.1960 -0.2060 C.3 1 UNK -0.0238 9 O -1.3930 0.8060 -1.4660 O.3 1 UNK -0.3884 10 N 0.0480 -3.0180 -0.0510 N.4 1 UNK 0.2310 11 C8 -0.0170 -4.2050 -0.9040 C.3 1 UNK -0.0433 12 C9 -0.2640 -3.3700 1.3350 C.3 1 UNK -0.0433 13 H -1.8671 -2.3617 -0.4811 H 1 UNK 0.0815 14 H1 -0.5933 -1.7539 -1.5438 H 1 UNK 0.0815 15 H2 0.2166 -0.2943 0.1999 H 1 UNK 0.0345 16 H3 -1.0067 -0.9410 1.3086 H 1 UNK 0.0345 17 H4 -0.7334 2.0385 0.7020 H 1 UNK 0.0293 18 H5 -1.9057 1.2613 1.7735 H 1 UNK 0.0293 19 H6 -2.7248 3.4330 1.1601 H 1 UNK 0.0266 20 H7 -2.5234 3.0424 -0.5474 H 1 UNK 0.0266 21 H8 -4.4318 1.7518 1.3675 H 1 UNK 0.0265 22 H9 -4.8266 2.8192 0.0207 H 1 UNK 0.0265 23 H10 -5.2131 0.4353 -0.4889 H 1 UNK 0.0266 24 H11 -4.0410 1.2106 -1.5536 H 1 UNK 0.0266 25 H12 -3.2288 -0.9687 -0.9455 H 1 UNK 0.0293 26 H13 -3.4320 -0.5762 0.7659 H 1 UNK 0.0293 27 H14 -1.4265 0.0509 -2.0740 H 1 UNK 0.2102 28 H15 0.9972 -2.6461 -0.0851 H 1 UNK 0.2028 29 H16 -1.0078 -4.6081 -0.8793 H 1 UNK 0.0777 30 H17 0.6755 -4.9387 -0.5476 H 1 UNK 0.0777 31 H18 0.2338 -3.9363 -1.9089 H 1 UNK 0.0777 32 H19 -1.2580 -3.7624 1.3882 H 1 UNK 0.0777 33 H20 -0.1918 -2.4971 1.9496 H 1 UNK 0.0777 34 H21 0.4297 -4.1078 1.6804 H 1 UNK 0.0777 @BOND 1 9 3 1 2 11 10 1 3 7 8 1 4 7 6 1 5 1 10 1 6 1 2 1 7 8 3 1 8 3 2 1 9 3 4 1 10 10 12 1 11 6 5 1 12 5 4 1 13 1 13 1 14 1 14 1 15 2 15 1 16 2 16 1 17 4 17 1 18 4 18 1 19 5 19 1 20 5 20 1 21 6 21 1 22 6 22 1 23 7 23 1 24 7 24 1 25 8 25 1 26 8 26 1 27 9 27 1 28 10 28 1 29 11 29 1 30 11 30 1 31 11 31 1 32 12 32 1 33 12 33 1 34 12 34 1 @MOLECULE FDBF00613 17 16 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.8400 3.1030 -1.5310 C.3 1 UNK 0.0332 2 O -2.7900 2.0560 -2.3200 O.3 1 UNK -0.4621 3 C1 -2.3080 2.8240 -1.3000 C.2 1 UNK 0.3042 4 O1 -2.9550 3.2520 -0.3540 O.2 1 UNK -0.2512 5 C2 -4.1840 1.7390 -2.2470 C.3 1 UNK 0.0975 6 C3 -4.4210 0.3760 -2.8780 C.3 1 UNK -0.0280 7 C4 -4.9830 2.8320 -2.9410 C.3 1 UNK -0.0280 8 H -0.5203 2.6122 -2.4264 H 1 UNK 0.0342 9 H1 -0.2724 2.7365 -0.7013 H 1 UNK 0.0342 10 H2 -0.6885 4.1577 -1.6288 H 1 UNK 0.0342 11 H3 -4.5075 1.6910 -1.2282 H 1 UNK 0.0728 12 H4 -4.1052 0.3964 -3.9001 H 1 UNK 0.0265 13 H5 -5.4631 0.1377 -2.8314 H 1 UNK 0.0265 14 H6 -3.8615 -0.3652 -2.3465 H 1 UNK 0.0265 15 H7 -4.6784 2.9014 -3.9644 H 1 UNK 0.0265 16 H8 -4.8070 3.7674 -2.4523 H 1 UNK 0.0265 17 H9 -6.0256 2.5959 -2.8945 H 1 UNK 0.0265 @BOND 1 7 5 1 2 6 5 1 3 2 5 1 4 2 3 1 5 1 3 1 6 3 4 2 7 1 8 1 8 1 9 1 9 1 10 1 10 5 11 1 11 6 12 1 12 6 13 1 13 6 14 1 14 7 15 1 15 7 16 1 16 7 17 1 @MOLECULE FDBF00614 20 20 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.3090 0.5880 1.6150 C.3 1 UNK -0.0600 2 C1 3.3140 1.0120 0.5540 C.3 1 UNK -0.0154 3 C2 3.9220 -0.1690 -0.2200 C.3 1 UNK -0.0218 4 C3 5.1960 0.4220 -0.8510 C.3 1 UNK 0.0579 5 C4 5.5450 1.6780 -0.0360 C.3 1 UNK -0.0005 6 C5 4.5550 1.7020 1.1280 C.3 1 UNK 0.0602 7 O 5.0950 1.0100 2.2480 O.3 1 UNK -0.3914 8 O1 6.2640 -0.5140 -0.7660 O.3 1 UNK -0.3917 9 H 1.4721 0.1153 1.1449 H 1 UNK 0.0233 10 H1 1.9753 1.4495 2.1547 H 1 UNK 0.0233 11 H2 2.7730 -0.0990 2.2915 H 1 UNK 0.0233 12 H3 2.7235 1.6578 -0.0617 H 1 UNK 0.0324 13 H4 4.1628 -0.9747 0.4416 H 1 UNK 0.0293 14 H5 3.2510 -0.5765 -0.9470 H 1 UNK 0.0293 15 H6 5.0408 0.6543 -1.8839 H 1 UNK 0.0594 16 H7 5.4352 2.5559 -0.6377 H 1 UNK 0.0315 17 H8 6.5584 1.6581 0.3070 H 1 UNK 0.0315 18 H9 4.3312 2.6843 1.4883 H 1 UNK 0.0597 19 H10 5.3221 0.1032 1.9890 H 1 UNK 0.2098 20 H11 6.4229 -0.7397 0.1639 H 1 UNK 0.2098 @BOND 1 4 8 1 2 4 3 1 3 4 5 1 4 3 2 1 5 5 6 1 6 2 6 1 7 2 1 1 8 6 7 1 9 1 9 1 10 1 10 1 11 1 11 1 12 2 12 1 13 3 13 1 14 3 14 1 15 4 15 1 16 5 16 1 17 5 17 1 18 6 18 1 19 7 19 1 20 8 20 1 @MOLECULE FDBF00615 21 21 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.0020 -0.7490 -1.2470 C.2 1 UNK -0.0855 2 C1 2.6150 -2.0330 -1.2620 C.2 1 UNK -0.1023 3 C2 3.3140 1.0120 0.5540 C.3 1 UNK -0.0182 4 C3 3.9220 -0.1690 -0.2200 C.3 1 UNK 0.0053 5 C4 5.1960 0.4220 -0.8510 C.3 1 UNK 0.0639 6 C5 5.5450 1.6780 -0.0360 C.3 1 UNK -0.0002 7 C6 4.5550 1.7020 1.1280 C.3 1 UNK 0.0582 8 O 5.0950 1.0100 2.2480 O.3 1 UNK -0.3917 9 O1 6.2640 -0.5140 -0.7660 O.3 1 UNK -0.3911 10 H 2.6443 -0.1249 -1.9870 H 1 UNK 0.0570 11 H1 2.9549 -2.6829 -0.5360 H 1 UNK 0.0532 12 H2 1.9773 -2.3711 -1.9995 H 1 UNK 0.0532 13 H3 2.6651 0.6711 1.3335 H 1 UNK 0.0296 14 H4 2.7091 1.6542 -0.0514 H 1 UNK 0.0296 15 H5 4.1210 -0.9997 0.4244 H 1 UNK 0.0369 16 H6 5.0408 0.6543 -1.8839 H 1 UNK 0.0600 17 H7 5.4352 2.5559 -0.6377 H 1 UNK 0.0315 18 H8 6.5584 1.6581 0.3070 H 1 UNK 0.0315 19 H9 4.3312 2.6843 1.4883 H 1 UNK 0.0594 20 H10 5.3221 0.1032 1.9890 H 1 UNK 0.2098 21 H11 6.4229 -0.7397 0.1639 H 1 UNK 0.2098 @BOND 1 2 1 2 2 1 4 1 3 5 9 1 4 5 4 1 5 5 6 1 6 4 3 1 7 6 7 1 8 3 7 1 9 7 8 1 10 1 10 1 11 2 11 1 12 2 12 1 13 3 13 1 14 3 14 1 15 4 15 1 16 5 16 1 17 6 17 1 18 6 18 1 19 7 19 1 20 8 20 1 21 9 21 1 @MOLECULE FDBF00616 10 9 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.0020 -0.7490 -1.2470 C.2 1 UNK -0.1005 2 C1 2.6150 -2.0330 -1.2620 C.2 1 UNK -0.0661 3 C2 1.6900 -2.6150 -2.2950 C.3 1 UNK 0.0621 4 O 2.4120 -3.6220 -3.0000 O.3 1 UNK -0.3910 5 H 3.6398 -0.4109 -0.5095 H 1 UNK 0.0532 6 H1 2.6620 -0.0991 -1.9730 H 1 UNK 0.0532 7 H2 2.9725 -2.6574 -0.5222 H 1 UNK 0.0589 8 H3 0.8345 -3.0456 -1.8178 H 1 UNK 0.0601 9 H4 1.3508 -1.8548 -2.9673 H 1 UNK 0.0601 10 H5 2.7115 -4.3018 -2.3762 H 1 UNK 0.2098 @BOND 1 4 3 1 2 3 2 1 3 2 1 2 4 1 5 1 5 1 6 1 6 2 7 1 7 3 8 1 8 3 9 1 9 4 10 1 @MOLECULE FDBF00617 16 16 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.3020 -2.4760 -0.2480 C.ar 1 UNK 0.1174 2 C1 -1.7700 -1.4170 0.5310 C.ar 1 UNK -0.0086 3 C2 -2.6040 -1.6680 1.6210 C.ar 1 UNK 0.0583 4 C3 -2.9700 -2.9780 1.9320 C.ar 1 UNK -0.0499 5 C4 -2.5020 -4.0370 1.1530 C.ar 1 UNK -0.0578 6 C5 -1.6680 -3.7850 0.0640 C.ar 1 UNK -0.0202 7 O -0.4820 -2.2290 -1.3190 O.3 1 UNK -0.5068 8 F -3.9090 -0.9300 3.4850 F 1 UNK -0.1659 9 C6 -3.1040 -0.5370 2.4530 C.3 1 UNK 0.4175 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 H -1.4992 -0.4481 0.3008 H 1 UNK 0.0659 13 H1 -3.5869 -3.1638 2.7382 H 1 UNK 0.0623 14 H2 -2.7729 -5.0060 1.3826 H 1 UNK 0.0619 15 H3 -1.3213 -4.5682 -0.5117 H 1 UNK 0.0654 16 H4 -0.1677 -2.9400 -1.8422 H 1 UNK 0.2921 @BOND 1 7 1 1 2 1 6 ar 3 1 2 ar 4 6 5 ar 5 2 3 ar 6 5 4 ar 7 3 4 ar 8 3 9 1 9 11 9 1 10 9 10 1 11 9 8 1 12 2 12 1 13 4 13 1 14 5 14 1 15 6 15 1 16 7 16 1 @MOLECULE FDBF00618 24 24 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.0020 -0.7490 -1.2470 C.2 1 UNK -0.0852 2 C1 2.6150 -2.0330 -1.2620 C.2 1 UNK -0.1023 3 C2 2.3090 0.5880 1.6150 C.3 1 UNK -0.0595 4 C3 3.3140 1.0120 0.5540 C.3 1 UNK -0.0091 5 C4 3.9220 -0.1690 -0.2200 C.3 1 UNK 0.0079 6 C5 5.1960 0.4220 -0.8510 C.3 1 UNK 0.0641 7 C6 5.5450 1.6780 -0.0360 C.3 1 UNK 0.0001 8 C7 4.5550 1.7020 1.1280 C.3 1 UNK 0.0608 9 O 5.0950 1.0100 2.2480 O.3 1 UNK -0.3914 10 O1 6.2640 -0.5140 -0.7660 O.3 1 UNK -0.3911 11 H 2.6443 -0.1249 -1.9870 H 1 UNK 0.0570 12 H1 2.9549 -2.6829 -0.5360 H 1 UNK 0.0532 13 H2 1.9773 -2.3711 -1.9995 H 1 UNK 0.0532 14 H3 1.4721 0.1153 1.1449 H 1 UNK 0.0233 15 H4 1.9753 1.4495 2.1547 H 1 UNK 0.0233 16 H5 2.7730 -0.0990 2.2915 H 1 UNK 0.0233 17 H6 2.7235 1.6578 -0.0617 H 1 UNK 0.0329 18 H7 4.1210 -0.9997 0.4244 H 1 UNK 0.0371 19 H8 5.0408 0.6543 -1.8839 H 1 UNK 0.0600 20 H9 5.4352 2.5559 -0.6377 H 1 UNK 0.0315 21 H10 6.5584 1.6581 0.3070 H 1 UNK 0.0315 22 H11 4.3312 2.6843 1.4883 H 1 UNK 0.0597 23 H12 5.3221 0.1032 1.9890 H 1 UNK 0.2098 24 H13 6.4229 -0.7397 0.1639 H 1 UNK 0.2098 @BOND 1 2 1 2 2 1 5 1 3 6 10 1 4 6 5 1 5 6 7 1 6 5 4 1 7 7 8 1 8 4 8 1 9 4 3 1 10 8 9 1 11 1 11 1 12 2 12 1 13 2 13 1 14 3 14 1 15 3 15 1 16 3 16 1 17 4 17 1 18 5 18 1 19 6 19 1 20 7 20 1 21 7 21 1 22 8 22 1 23 9 23 1 24 10 24 1 @MOLECULE FDBF00619 24 24 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.3090 0.5880 1.6150 C.3 1 UNK -0.0297 2 C1 1.7930 1.7710 2.3780 C.2 1 UNK -0.0908 3 C2 0.7300 2.4960 2.0000 C.2 1 UNK -0.1026 4 C3 3.3140 1.0120 0.5540 C.3 1 UNK -0.0091 5 C4 3.9220 -0.1690 -0.2200 C.3 1 UNK -0.0213 6 C5 5.1960 0.4220 -0.8510 C.3 1 UNK 0.0579 7 C6 5.5450 1.6780 -0.0360 C.3 1 UNK -0.0005 8 C7 4.5550 1.7020 1.1280 C.3 1 UNK 0.0608 9 O 5.0950 1.0100 2.2480 O.3 1 UNK -0.3914 10 O1 6.2640 -0.5140 -0.7660 O.3 1 UNK -0.3917 11 H 2.7846 -0.0861 2.2964 H 1 UNK 0.0311 12 H1 1.4831 0.1129 1.1281 H 1 UNK 0.0311 13 H2 2.2841 2.0430 3.2439 H 1 UNK 0.0566 14 H3 0.2173 2.2497 1.1389 H 1 UNK 0.0532 15 H4 0.4247 3.3002 2.5702 H 1 UNK 0.0532 16 H5 2.7235 1.6578 -0.0617 H 1 UNK 0.0329 17 H6 4.1628 -0.9747 0.4416 H 1 UNK 0.0294 18 H7 3.2510 -0.5765 -0.9470 H 1 UNK 0.0294 19 H8 5.0408 0.6543 -1.8839 H 1 UNK 0.0594 20 H9 5.4352 2.5559 -0.6377 H 1 UNK 0.0315 21 H10 6.5584 1.6581 0.3070 H 1 UNK 0.0315 22 H11 4.3312 2.6843 1.4883 H 1 UNK 0.0597 23 H12 5.3221 0.1032 1.9890 H 1 UNK 0.2098 24 H13 6.4229 -0.7397 0.1639 H 1 UNK 0.2098 @BOND 1 6 10 1 2 6 5 1 3 6 7 1 4 5 4 1 5 7 8 1 6 4 8 1 7 4 1 1 8 8 9 1 9 1 2 1 10 3 2 2 11 1 11 1 12 1 12 1 13 2 13 1 14 3 14 1 15 3 15 1 16 4 16 1 17 5 17 1 18 5 18 1 19 6 19 1 20 7 20 1 21 7 21 1 22 8 22 1 23 9 23 1 24 10 24 1 @MOLECULE FDBF00620 13 12 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.0020 -0.7490 -1.2470 C.2 1 UNK -0.1002 2 C1 2.6150 -2.0330 -1.2620 C.2 1 UNK -0.0633 3 C2 1.6900 -2.6150 -2.2950 C.3 1 UNK 0.0703 4 O 2.4120 -3.6220 -3.0000 O.3 1 UNK -0.3881 5 C3 0.4550 -3.2420 -1.6550 C.3 1 UNK -0.0353 6 H 3.6398 -0.4109 -0.5095 H 1 UNK 0.0533 7 H1 2.6620 -0.0991 -1.9730 H 1 UNK 0.0533 8 H2 2.9725 -2.6574 -0.5222 H 1 UNK 0.0592 9 H3 1.3569 -1.8356 -2.9480 H 1 UNK 0.0635 10 H4 2.6976 -4.3100 -2.3787 H 1 UNK 0.2102 11 H5 0.7559 -4.0278 -0.9940 H 1 UNK 0.0258 12 H6 -0.1787 -3.6416 -2.4190 H 1 UNK 0.0258 13 H7 -0.0783 -2.4963 -1.1032 H 1 UNK 0.0258 @BOND 1 4 3 1 2 3 5 1 3 3 2 1 4 2 1 2 5 1 6 1 6 1 7 1 7 2 8 1 8 3 9 1 9 4 10 1 10 5 11 1 11 5 12 1 12 5 13 1 @MOLECULE FDBF00621 20 19 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.8400 3.1030 -1.5310 C.3 1 UNK 0.0421 2 C1 -0.0810 3.3800 -0.2310 C.3 1 UNK -0.0552 3 O -2.7900 2.0560 -2.3200 O.3 1 UNK -0.4619 4 C2 -2.3080 2.8240 -1.3000 C.2 1 UNK 0.3071 5 O1 -2.9550 3.2520 -0.3540 O.2 1 UNK -0.2509 6 C3 -4.1840 1.7390 -2.2470 C.3 1 UNK 0.0975 7 C4 -4.4210 0.3760 -2.8780 C.3 1 UNK -0.0280 8 C5 -4.9830 2.8320 -2.9410 C.3 1 UNK -0.0280 9 H -0.7499 3.9573 -2.1689 H 1 UNK 0.0375 10 H1 -0.4108 2.2301 -1.9768 H 1 UNK 0.0375 11 H2 -0.4875 4.2501 0.2409 H 1 UNK 0.0235 12 H3 0.9535 3.5434 -0.4499 H 1 UNK 0.0235 13 H4 -0.1785 2.5402 0.4248 H 1 UNK 0.0235 14 H5 -4.5075 1.6910 -1.2282 H 1 UNK 0.0728 15 H6 -4.1052 0.3964 -3.9001 H 1 UNK 0.0265 16 H7 -5.4631 0.1377 -2.8314 H 1 UNK 0.0265 17 H8 -3.8615 -0.3652 -2.3465 H 1 UNK 0.0265 18 H9 -4.6784 2.9014 -3.9644 H 1 UNK 0.0265 19 H10 -4.8070 3.7674 -2.4523 H 1 UNK 0.0265 20 H11 -6.0256 2.5959 -2.8945 H 1 UNK 0.0265 @BOND 1 8 6 1 2 7 6 1 3 3 6 1 4 3 4 1 5 1 4 1 6 1 2 1 7 4 5 2 8 1 9 1 9 1 10 1 10 2 11 1 11 2 12 1 12 2 13 1 13 6 14 1 14 7 15 1 15 7 16 1 16 7 17 1 17 8 18 1 18 8 19 1 19 8 20 1 @MOLECULE FDBF00622 28 28 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.0020 -0.7490 -1.2470 C.2 1 UNK -0.0852 2 C1 2.6150 -2.0330 -1.2620 C.2 1 UNK -0.1023 3 C2 2.3090 0.5880 1.6150 C.3 1 UNK -0.0292 4 C3 1.7930 1.7710 2.3780 C.2 1 UNK -0.0907 5 C4 0.7300 2.4960 2.0000 C.2 1 UNK -0.1026 6 C5 3.3140 1.0120 0.5540 C.3 1 UNK -0.0029 7 C6 3.9220 -0.1690 -0.2200 C.3 1 UNK 0.0084 8 C7 5.1960 0.4220 -0.8510 C.3 1 UNK 0.0641 9 C8 5.5450 1.6780 -0.0360 C.3 1 UNK 0.0001 10 C9 4.5550 1.7020 1.1280 C.3 1 UNK 0.0613 11 O 5.0950 1.0100 2.2480 O.3 1 UNK -0.3914 12 O1 6.2640 -0.5140 -0.7660 O.3 1 UNK -0.3911 13 H 2.6443 -0.1249 -1.9870 H 1 UNK 0.0570 14 H1 2.9549 -2.6829 -0.5360 H 1 UNK 0.0532 15 H2 1.9773 -2.3711 -1.9995 H 1 UNK 0.0532 16 H3 2.7846 -0.0861 2.2964 H 1 UNK 0.0311 17 H4 1.4831 0.1129 1.1281 H 1 UNK 0.0311 18 H5 2.2841 2.0430 3.2439 H 1 UNK 0.0566 19 H6 0.2173 2.2497 1.1389 H 1 UNK 0.0532 20 H7 0.4247 3.3002 2.5702 H 1 UNK 0.0532 21 H8 2.7235 1.6578 -0.0617 H 1 UNK 0.0335 22 H9 4.1210 -0.9997 0.4244 H 1 UNK 0.0371 23 H10 5.0408 0.6543 -1.8839 H 1 UNK 0.0600 24 H11 5.4352 2.5559 -0.6377 H 1 UNK 0.0315 25 H12 6.5584 1.6581 0.3070 H 1 UNK 0.0315 26 H13 4.3312 2.6843 1.4883 H 1 UNK 0.0597 27 H14 5.3221 0.1032 1.9890 H 1 UNK 0.2098 28 H15 6.4229 -0.7397 0.1639 H 1 UNK 0.2098 @BOND 1 2 1 2 2 1 7 1 3 8 12 1 4 8 7 1 5 8 9 1 6 7 6 1 7 9 10 1 8 6 10 1 9 6 3 1 10 10 11 1 11 3 4 1 12 5 4 2 13 1 13 1 14 2 14 1 15 2 15 1 16 3 16 1 17 3 17 1 18 4 18 1 19 5 19 1 20 5 20 1 21 6 21 1 22 7 22 1 23 8 23 1 24 9 24 1 25 9 25 1 26 10 26 1 27 11 27 1 28 12 28 1 @MOLECULE FDBF00623 27 27 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.3090 0.5880 1.6150 C.3 1 UNK -0.0295 2 C1 1.7930 1.7710 2.3780 C.2 1 UNK -0.0878 3 C2 0.7300 2.4960 2.0000 C.2 1 UNK -0.0910 4 C3 -0.0730 2.2120 0.7640 C.3 1 UNK -0.0468 5 C4 3.3140 1.0120 0.5540 C.3 1 UNK -0.0091 6 C5 3.9220 -0.1690 -0.2200 C.3 1 UNK -0.0213 7 C6 5.1960 0.4220 -0.8510 C.3 1 UNK 0.0579 8 C7 5.5450 1.6780 -0.0360 C.3 1 UNK -0.0005 9 C8 4.5550 1.7020 1.1280 C.3 1 UNK 0.0608 10 O 5.0950 1.0100 2.2480 O.3 1 UNK -0.3914 11 O1 6.2640 -0.5140 -0.7660 O.3 1 UNK -0.3917 12 H 2.7846 -0.0861 2.2964 H 1 UNK 0.0311 13 H1 1.4831 0.1129 1.1281 H 1 UNK 0.0311 14 H2 2.2841 2.0430 3.2439 H 1 UNK 0.0569 15 H3 0.4485 3.2933 2.5917 H 1 UNK 0.0566 16 H4 0.3376 1.3626 0.2593 H 1 UNK 0.0272 17 H5 -0.0415 3.0621 0.1150 H 1 UNK 0.0272 18 H6 -1.0875 2.0089 1.0366 H 1 UNK 0.0272 19 H7 2.7235 1.6578 -0.0617 H 1 UNK 0.0329 20 H8 4.1628 -0.9747 0.4416 H 1 UNK 0.0294 21 H9 3.2510 -0.5765 -0.9470 H 1 UNK 0.0294 22 H10 5.0408 0.6543 -1.8839 H 1 UNK 0.0594 23 H11 5.4352 2.5559 -0.6377 H 1 UNK 0.0315 24 H12 6.5584 1.6581 0.3070 H 1 UNK 0.0315 25 H13 4.3312 2.6843 1.4883 H 1 UNK 0.0597 26 H14 5.3221 0.1032 1.9890 H 1 UNK 0.2098 27 H15 6.4229 -0.7397 0.1639 H 1 UNK 0.2098 @BOND 1 7 11 1 2 7 6 1 3 7 8 1 4 6 5 1 5 8 9 1 6 5 9 1 7 5 1 1 8 4 3 1 9 9 10 1 10 1 2 1 11 3 2 2 12 1 12 1 13 1 13 1 14 2 14 1 15 3 15 1 16 4 16 1 17 4 17 1 18 4 18 1 19 5 19 1 20 6 20 1 21 6 21 1 22 7 22 1 23 8 23 1 24 8 24 1 25 9 25 1 26 10 26 1 27 11 27 1 @MOLECULE FDBF00624 14 13 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.0020 -0.7490 -1.2470 C.2 1 UNK -0.1002 2 C1 2.6150 -2.0330 -1.2620 C.2 1 UNK -0.0608 3 O -0.4820 -2.2290 -1.3190 O.3 1 UNK -0.3921 4 C2 1.6900 -2.6150 -2.2950 C.3 1 UNK 0.0961 5 O1 2.4120 -3.6220 -3.0000 O.3 1 UNK -0.3855 6 C3 0.4550 -3.2420 -1.6550 C.3 1 UNK 0.0737 7 H 3.6398 -0.4109 -0.5095 H 1 UNK 0.0533 8 H1 2.6620 -0.0991 -1.9730 H 1 UNK 0.0533 9 H2 2.9725 -2.6574 -0.5222 H 1 UNK 0.0592 10 H3 -1.2643 -2.6340 -0.9128 H 1 UNK 0.2095 11 H4 1.3569 -1.8356 -2.9480 H 1 UNK 0.0660 12 H5 2.6976 -4.3100 -2.3787 H 1 UNK 0.2103 13 H6 0.7428 -3.7674 -0.7684 H 1 UNK 0.0586 14 H7 0.0055 -3.9219 -2.3483 H 1 UNK 0.0586 @BOND 1 5 4 1 2 4 6 1 3 4 2 1 4 6 3 1 5 2 1 2 6 1 7 1 7 1 8 1 8 2 9 1 9 3 10 1 10 4 11 1 11 5 12 1 12 6 13 1 13 6 14 1 @MOLECULE FDBF00625 19 19 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.4550 -3.2420 -1.6550 C.3 1 UNK 0.0788 2 C1 -1.3020 -2.4760 -0.2480 C.ar 1 UNK 0.1206 3 C2 -1.7700 -1.4170 0.5310 C.ar 1 UNK -0.0083 4 C3 -2.6040 -1.6680 1.6210 C.ar 1 UNK 0.0583 5 C4 -2.9700 -2.9780 1.9320 C.ar 1 UNK -0.0499 6 C5 -2.5020 -4.0370 1.1530 C.ar 1 UNK -0.0578 7 C6 -1.6680 -3.7850 0.0640 C.ar 1 UNK -0.0199 8 O -0.4820 -2.2290 -1.3190 O.3 1 UNK -0.4951 9 F -3.9090 -0.9300 3.4850 F 1 UNK -0.1659 10 C7 -3.1040 -0.5370 2.4530 C.3 1 UNK 0.4175 11 F1 -2.1090 0.1940 3.0380 F 1 UNK -0.1659 12 F2 -3.8420 0.3580 1.7340 F 1 UNK -0.1659 13 H 1.0300 -2.9294 -2.5015 H 1 UNK 0.0660 14 H1 -0.0665 -4.1458 -1.8921 H 1 UNK 0.0660 15 H2 1.1074 -3.4140 -0.8245 H 1 UNK 0.0660 16 H3 -1.4992 -0.4481 0.3008 H 1 UNK 0.0660 17 H4 -3.5869 -3.1638 2.7382 H 1 UNK 0.0623 18 H5 -2.7729 -5.0060 1.3826 H 1 UNK 0.0619 19 H6 -1.3213 -4.5682 -0.5117 H 1 UNK 0.0654 @BOND 1 1 8 1 2 8 2 1 3 2 7 ar 4 2 3 ar 5 7 6 ar 6 3 4 ar 7 6 5 ar 8 4 5 ar 9 4 10 1 10 12 10 1 11 10 11 1 12 10 9 1 13 1 13 1 14 1 14 1 15 1 15 1 16 3 16 1 17 5 17 1 18 6 18 1 19 7 19 1 @MOLECULE FDBF00626 31 31 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.0730 2.2120 0.7640 C.3 1 UNK -0.0468 2 C1 3.0020 -0.7490 -1.2470 C.2 1 UNK -0.0852 3 C2 2.6150 -2.0330 -1.2620 C.2 1 UNK -0.1023 4 C3 2.3090 0.5880 1.6150 C.3 1 UNK -0.0290 5 C4 1.7930 1.7710 2.3780 C.2 1 UNK -0.0878 6 C5 0.7300 2.4960 2.0000 C.2 1 UNK -0.0910 7 C6 3.3140 1.0120 0.5540 C.3 1 UNK -0.0029 8 C7 3.9220 -0.1690 -0.2200 C.3 1 UNK 0.0084 9 C8 5.1960 0.4220 -0.8510 C.3 1 UNK 0.0641 10 C9 5.5450 1.6780 -0.0360 C.3 1 UNK 0.0001 11 C10 4.5550 1.7020 1.1280 C.3 1 UNK 0.0613 12 O 5.0950 1.0100 2.2480 O.3 1 UNK -0.3914 13 O1 6.2640 -0.5140 -0.7660 O.3 1 UNK -0.3911 14 H -0.8652 2.9265 0.6814 H 1 UNK 0.0272 15 H1 -0.4861 1.2269 0.8256 H 1 UNK 0.0272 16 H2 0.5599 2.2802 -0.0960 H 1 UNK 0.0272 17 H3 2.6443 -0.1249 -1.9870 H 1 UNK 0.0570 18 H4 2.9549 -2.6829 -0.5360 H 1 UNK 0.0532 19 H5 1.9773 -2.3711 -1.9995 H 1 UNK 0.0532 20 H6 2.7846 -0.0861 2.2964 H 1 UNK 0.0311 21 H7 1.4831 0.1129 1.1281 H 1 UNK 0.0311 22 H8 2.2841 2.0430 3.2439 H 1 UNK 0.0569 23 H9 0.4485 3.2933 2.5917 H 1 UNK 0.0566 24 H10 2.7235 1.6578 -0.0617 H 1 UNK 0.0335 25 H11 4.1210 -0.9997 0.4244 H 1 UNK 0.0371 26 H12 5.0408 0.6543 -1.8839 H 1 UNK 0.0600 27 H13 5.4352 2.5559 -0.6377 H 1 UNK 0.0315 28 H14 6.5584 1.6581 0.3070 H 1 UNK 0.0315 29 H15 4.3312 2.6843 1.4883 H 1 UNK 0.0597 30 H16 5.3221 0.1032 1.9890 H 1 UNK 0.2098 31 H17 6.4229 -0.7397 0.1639 H 1 UNK 0.2098 @BOND 1 3 2 2 2 2 8 1 3 9 13 1 4 9 8 1 5 9 10 1 6 8 7 1 7 10 11 1 8 7 11 1 9 7 4 1 10 1 6 1 11 11 12 1 12 4 5 1 13 6 5 2 14 1 14 1 15 1 15 1 16 1 16 1 17 2 17 1 18 3 18 1 19 3 19 1 20 4 20 1 21 4 21 1 22 5 22 1 23 6 23 1 24 7 24 1 25 8 25 1 26 9 26 1 27 10 27 1 28 10 28 1 29 11 29 1 30 12 30 1 31 13 31 1 @MOLECULE FDBF00627 30 30 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.0730 2.2120 0.7640 C.3 1 UNK -0.0376 2 C1 2.3090 0.5880 1.6150 C.3 1 UNK -0.0295 3 C2 -0.0810 3.3800 -0.2310 C.3 1 UNK -0.0618 4 C3 1.7930 1.7710 2.3780 C.2 1 UNK -0.0876 5 C4 0.7300 2.4960 2.0000 C.2 1 UNK -0.0882 6 C5 3.3140 1.0120 0.5540 C.3 1 UNK -0.0091 7 C6 3.9220 -0.1690 -0.2200 C.3 1 UNK -0.0213 8 C7 5.1960 0.4220 -0.8510 C.3 1 UNK 0.0579 9 C8 5.5450 1.6780 -0.0360 C.3 1 UNK -0.0005 10 C9 4.5550 1.7020 1.1280 C.3 1 UNK 0.0608 11 O 5.0950 1.0100 2.2480 O.3 1 UNK -0.3914 12 O1 6.2640 -0.5140 -0.7660 O.3 1 UNK -0.3917 13 H 0.3421 1.3538 0.2781 H 1 UNK 0.0305 14 H1 -1.0847 2.0485 1.0717 H 1 UNK 0.0305 15 H2 2.7846 -0.0861 2.2964 H 1 UNK 0.0311 16 H3 1.4831 0.1129 1.1281 H 1 UNK 0.0311 17 H4 0.9180 3.5734 -0.5621 H 1 UNK 0.0233 18 H5 -0.4736 4.2531 0.2470 H 1 UNK 0.0233 19 H6 -0.6929 3.1281 -1.0718 H 1 UNK 0.0233 20 H7 2.2841 2.0430 3.2439 H 1 UNK 0.0569 21 H8 0.4485 3.2933 2.5917 H 1 UNK 0.0569 22 H9 2.7235 1.6578 -0.0617 H 1 UNK 0.0329 23 H10 4.1628 -0.9747 0.4416 H 1 UNK 0.0294 24 H11 3.2510 -0.5765 -0.9470 H 1 UNK 0.0294 25 H12 5.0408 0.6543 -1.8839 H 1 UNK 0.0594 26 H13 5.4352 2.5559 -0.6377 H 1 UNK 0.0315 27 H14 6.5584 1.6581 0.3070 H 1 UNK 0.0315 28 H15 4.3312 2.6843 1.4883 H 1 UNK 0.0597 29 H16 5.3221 0.1032 1.9890 H 1 UNK 0.2098 30 H17 6.4229 -0.7397 0.1639 H 1 UNK 0.2098 @BOND 1 8 12 1 2 8 7 1 3 8 9 1 4 3 1 1 5 7 6 1 6 9 10 1 7 6 10 1 8 6 2 1 9 1 5 1 10 10 11 1 11 2 4 1 12 5 4 2 13 1 13 1 14 1 14 1 15 2 15 1 16 2 16 1 17 3 17 1 18 3 18 1 19 3 19 1 20 4 20 1 21 5 21 1 22 6 22 1 23 7 23 1 24 7 24 1 25 8 25 1 26 9 26 1 27 9 27 1 28 10 28 1 29 11 29 1 30 12 30 1 @MOLECULE FDBF00628 14 13 0 0 0 SMALL GASTEIGER @ATOM 1 O -2.7900 2.0560 -2.3200 O.3 1 UNK -0.4641 2 C -2.3080 2.8240 -1.3000 C.2 1 UNK 0.2945 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 0.0972 5 C2 -4.4210 0.3760 -2.8780 C.3 1 UNK -0.0280 6 C3 -4.9830 2.8320 -2.9410 C.3 1 UNK -0.0280 7 H -1.3052 3.0660 -1.3294 H 1 UNK 0.1512 8 H1 -4.5075 1.6910 -1.2282 H 1 UNK 0.0728 9 H2 -4.1052 0.3964 -3.9001 H 1 UNK 0.0265 10 H3 -5.4631 0.1377 -2.8314 H 1 UNK 0.0265 11 H4 -3.8615 -0.3652 -2.3465 H 1 UNK 0.0265 12 H5 -4.6784 2.9014 -3.9644 H 1 UNK 0.0265 13 H6 -4.8070 3.7674 -2.4523 H 1 UNK 0.0265 14 H7 -6.0256 2.5959 -2.8945 H 1 UNK 0.0265 @BOND 1 1 2 1 2 1 4 1 3 2 3 2 4 4 5 1 5 4 6 1 6 2 7 1 7 4 8 1 8 5 9 1 9 5 10 1 10 5 11 1 11 6 12 1 12 6 13 1 13 6 14 1 @MOLECULE FDBF00629 17 17 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.3140 1.0120 0.5540 C.3 1 UNK -0.0244 2 C1 3.9220 -0.1690 -0.2200 C.3 1 UNK -0.0244 3 C2 5.1960 0.4220 -0.8510 C.3 1 UNK 0.0577 4 C3 5.5450 1.6780 -0.0360 C.3 1 UNK -0.0007 5 C4 4.5550 1.7020 1.1280 C.3 1 UNK 0.0577 6 O 5.0950 1.0100 2.2480 O.3 1 UNK -0.3917 7 O1 6.2640 -0.5140 -0.7660 O.3 1 UNK -0.3917 8 H 2.6651 0.6711 1.3335 H 1 UNK 0.0291 9 H1 2.7091 1.6542 -0.0514 H 1 UNK 0.0291 10 H2 3.2486 -0.5168 -0.9753 H 1 UNK 0.0291 11 H3 4.1235 -1.0136 0.4053 H 1 UNK 0.0291 12 H4 5.0408 0.6543 -1.8839 H 1 UNK 0.0594 13 H5 5.4352 2.5559 -0.6377 H 1 UNK 0.0315 14 H6 6.5584 1.6581 0.3070 H 1 UNK 0.0315 15 H7 4.3312 2.6843 1.4883 H 1 UNK 0.0594 16 H8 5.3221 0.1032 1.9890 H 1 UNK 0.2098 17 H9 6.4229 -0.7397 0.1639 H 1 UNK 0.2098 @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 1 8 1 8 1 9 1 9 1 10 2 10 1 11 2 11 1 12 3 12 1 13 4 13 1 14 4 14 1 15 5 15 1 16 6 16 1 17 7 17 1 @MOLECULE FDBF00630 13 12 0 0 0 SMALL GASTEIGER @ATOM 1 O -4.0420 0.2060 -1.8270 O.2 1 UNK -0.2974 2 C -3.2180 0.4840 -0.9570 C.2 1 UNK 0.1576 3 O1 -4.7470 1.9450 0.1930 O.3 1 UNK -0.4574 4 C1 -5.0240 3.0060 1.0160 C.2 1 UNK 0.3043 5 O2 -4.1940 3.7240 1.5590 O.2 1 UNK -0.2512 6 C2 -3.3800 1.6740 -0.0360 C.3 1 UNK 0.1471 7 C3 -6.5050 3.1740 1.1660 C.3 1 UNK 0.0332 8 H -2.3854 -0.1165 -0.8512 H 1 UNK 0.1062 9 H1 -2.9224 2.5307 -0.4851 H 1 UNK 0.0775 10 H2 -2.9118 1.4511 0.9000 H 1 UNK 0.0775 11 H3 -7.0089 2.4235 0.5935 H 1 UNK 0.0342 12 H4 -6.7914 4.1431 0.8144 H 1 UNK 0.0342 13 H5 -6.7725 3.0753 2.1973 H 1 UNK 0.0342 @BOND 1 1 2 2 2 2 6 1 3 6 3 1 4 3 4 1 5 4 7 1 6 4 5 2 7 2 8 1 8 6 9 1 9 6 10 1 10 7 11 1 11 7 12 1 12 7 13 1 @MOLECULE FDBF00631 19 19 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.3340 0.2980 0.0190 C.3 1 UNK 0.0788 2 O -0.7730 -0.0010 -0.8340 O.3 1 UNK -0.4948 3 C1 -1.9950 -0.1130 -0.2320 C.ar 1 UNK 0.1230 4 C2 -3.0440 0.7280 -0.5940 C.ar 1 UNK -0.0088 5 C3 -4.2850 0.5990 0.0310 C.ar 1 UNK -0.0554 6 C4 -4.4720 -0.3700 1.0160 C.ar 1 UNK -0.0613 7 C5 -3.4190 -1.2110 1.3770 C.ar 1 UNK -0.0583 8 C6 -2.1790 -1.0820 0.7520 C.ar 1 UNK -0.0197 9 C7 -2.8620 1.7710 -1.6470 C.3 1 UNK -0.0362 10 H 1.2282 0.3596 -0.5654 H 1 UNK 0.0660 11 H1 0.4391 -0.4751 0.7512 H 1 UNK 0.0660 12 H2 0.1636 1.2334 0.5099 H 1 UNK 0.0660 13 H3 -5.0643 1.2207 -0.2358 H 1 UNK 0.0621 14 H4 -5.3898 -0.4651 1.4782 H 1 UNK 0.0618 15 H5 -3.5576 -1.9281 2.1061 H 1 UNK 0.0619 16 H6 -1.3990 -1.7032 1.0179 H 1 UNK 0.0654 17 H7 -1.8591 1.7322 -2.0178 H 1 UNK 0.0279 18 H8 -3.0503 2.7374 -1.2281 H 1 UNK 0.0279 19 H9 -3.5463 1.5907 -2.4496 H 1 UNK 0.0279 @BOND 1 9 4 1 2 2 3 1 3 2 1 1 4 4 3 ar 5 4 5 ar 6 3 8 ar 7 5 6 ar 8 8 7 ar 9 6 7 ar 10 1 10 1 11 1 11 1 12 1 12 1 13 5 13 1 14 6 14 1 15 7 15 1 16 8 16 1 17 9 17 1 18 9 18 1 19 9 19 1 @MOLECULE FDBF00632 22 22 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.9350 1.6520 -0.3950 C.3 1 UNK -0.0307 2 C1 0.3340 0.2980 0.0190 C.3 1 UNK 0.0868 3 O -0.7730 -0.0010 -0.8340 O.3 1 UNK -0.4920 4 C2 -1.9950 -0.1130 -0.2320 C.ar 1 UNK 0.1234 5 C3 -3.0440 0.7280 -0.5940 C.ar 1 UNK -0.0088 6 C4 -4.2850 0.5990 0.0310 C.ar 1 UNK -0.0554 7 C5 -4.4720 -0.3700 1.0160 C.ar 1 UNK -0.0613 8 C6 -3.4190 -1.2110 1.3770 C.ar 1 UNK -0.0583 9 C7 -2.1790 -1.0820 0.7520 C.ar 1 UNK -0.0197 10 C8 -2.8620 1.7710 -1.6470 C.3 1 UNK -0.0362 11 H 1.7650 1.8828 0.2396 H 1 UNK 0.0262 12 H1 0.1914 2.4157 -0.3017 H 1 UNK 0.0262 13 H2 1.2667 1.5993 -1.4109 H 1 UNK 0.0262 14 H3 1.0759 -0.4673 -0.0748 H 1 UNK 0.0694 15 H4 0.0040 0.3451 1.0358 H 1 UNK 0.0694 16 H5 -5.0643 1.2207 -0.2358 H 1 UNK 0.0621 17 H6 -5.3898 -0.4651 1.4782 H 1 UNK 0.0618 18 H7 -3.5576 -1.9281 2.1061 H 1 UNK 0.0619 19 H8 -1.3990 -1.7032 1.0179 H 1 UNK 0.0654 20 H9 -1.8591 1.7322 -2.0178 H 1 UNK 0.0279 21 H10 -3.0503 2.7374 -1.2281 H 1 UNK 0.0279 22 H11 -3.5463 1.5907 -2.4496 H 1 UNK 0.0279 @BOND 1 10 5 1 2 3 4 1 3 3 2 1 4 5 4 ar 5 5 6 ar 6 1 2 1 7 4 9 ar 8 6 7 ar 9 9 8 ar 10 7 8 ar 11 1 11 1 12 1 12 1 13 1 13 1 14 2 14 1 15 2 15 1 16 6 16 1 17 7 17 1 18 8 18 1 19 9 19 1 20 10 20 1 21 10 21 1 22 10 22 1 @MOLECULE FDBF00633 25 25 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.9350 1.6520 -0.3950 C.3 1 UNK -0.0215 2 C1 0.3340 0.2980 0.0190 C.3 1 UNK 0.0893 3 O -0.7730 -0.0010 -0.8340 O.3 1 UNK -0.4917 4 C2 -1.9950 -0.1130 -0.2320 C.ar 1 UNK 0.1234 5 C3 -3.0440 0.7280 -0.5940 C.ar 1 UNK -0.0088 6 C4 -4.2850 0.5990 0.0310 C.ar 1 UNK -0.0554 7 C5 -4.4720 -0.3700 1.0160 C.ar 1 UNK -0.0613 8 C6 -3.4190 -1.2110 1.3770 C.ar 1 UNK -0.0583 9 C7 -2.1790 -1.0820 0.7520 C.ar 1 UNK -0.0197 10 C8 -2.8620 1.7710 -1.6470 C.3 1 UNK -0.0362 11 C9 2.1440 2.0520 0.4510 C.3 1 UNK -0.0622 12 H 0.1821 2.4053 -0.2916 H 1 UNK 0.0295 13 H1 1.2693 1.5580 -1.4071 H 1 UNK 0.0295 14 H2 1.0759 -0.4673 -0.0748 H 1 UNK 0.0696 15 H3 0.0040 0.3451 1.0358 H 1 UNK 0.0696 16 H4 -5.0643 1.2207 -0.2358 H 1 UNK 0.0621 17 H5 -5.3898 -0.4651 1.4782 H 1 UNK 0.0618 18 H6 -3.5576 -1.9281 2.1061 H 1 UNK 0.0619 19 H7 -1.3990 -1.7032 1.0179 H 1 UNK 0.0654 20 H8 -1.8591 1.7322 -2.0178 H 1 UNK 0.0279 21 H9 -3.0503 2.7374 -1.2281 H 1 UNK 0.0279 22 H10 -3.5463 1.5907 -2.4496 H 1 UNK 0.0279 23 H11 1.8455 2.1554 1.4733 H 1 UNK 0.0231 24 H12 2.5342 2.9835 0.0975 H 1 UNK 0.0231 25 H13 2.8984 1.2971 0.3743 H 1 UNK 0.0231 @BOND 1 10 5 1 2 3 4 1 3 3 2 1 4 5 4 ar 5 5 6 ar 6 1 2 1 7 1 11 1 8 4 9 ar 9 6 7 ar 10 9 8 ar 11 7 8 ar 12 1 12 1 13 1 13 1 14 2 14 1 15 2 15 1 16 6 16 1 17 7 17 1 18 8 18 1 19 9 19 1 20 10 20 1 21 10 21 1 22 10 22 1 23 11 23 1 24 11 24 1 25 11 25 1 @MOLECULE FDBF00634 18 17 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.9350 1.6520 -0.3950 C.3 1 UNK 0.0106 2 C1 0.3340 0.2980 0.0190 C.3 1 UNK 0.0490 3 N 2.6560 3.3470 0.0160 N.4 1 UNK 0.2248 4 C2 3.7830 3.7610 0.8380 C.3 1 UNK -0.0449 5 O -0.7730 -0.0010 -0.8340 O.3 1 UNK -0.3948 6 C3 2.1440 2.0520 0.4510 C.3 1 UNK -0.0318 7 H 0.1821 2.4053 -0.2916 H 1 UNK 0.0339 8 H1 1.2693 1.5580 -1.4071 H 1 UNK 0.0339 9 H2 1.0759 -0.4673 -0.0748 H 1 UNK 0.0559 10 H3 0.0040 0.3451 1.0358 H 1 UNK 0.0559 11 H4 1.9137 4.0424 0.0919 H 1 UNK 0.2011 12 H5 2.9698 3.2658 -0.9511 H 1 UNK 0.2011 13 H6 3.4678 3.8503 1.8566 H 1 UNK 0.0777 14 H7 4.1477 4.7061 0.4934 H 1 UNK 0.0777 15 H8 4.5623 3.0311 0.7685 H 1 UNK 0.0777 16 H9 -0.4699 -0.0428 -1.7545 H 1 UNK 0.2094 17 H10 2.9111 1.3140 0.3427 H 1 UNK 0.0814 18 H11 1.8458 2.1206 1.4763 H 1 UNK 0.0814 @BOND 1 5 2 1 2 1 2 1 3 1 6 1 4 3 6 1 5 3 4 1 6 1 7 1 7 1 8 1 8 2 9 1 9 2 10 1 10 3 11 1 11 3 12 1 12 4 13 1 13 4 14 1 14 4 15 1 15 5 16 1 16 6 17 1 17 6 18 1 @MOLECULE FDBF00635 22 22 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.9350 1.6520 -0.3950 C.3 1 UNK -0.0255 2 C1 0.3340 0.2980 0.0190 C.3 1 UNK 0.0799 3 O -0.7730 -0.0010 -0.8340 O.3 1 UNK -0.3872 4 C2 2.1440 2.0520 0.4510 C.3 1 UNK -0.0626 5 C3 1.3080 -0.8540 -0.0600 C.ar 1 UNK -0.0192 6 C4 1.4120 -1.5730 -1.2400 C.ar 1 UNK -0.0561 7 C5 2.3120 -2.6370 -1.3130 C.ar 1 UNK -0.0614 8 C6 3.0930 -2.9670 -0.2060 C.ar 1 UNK -0.0617 9 C7 2.9760 -2.2330 0.9740 C.ar 1 UNK -0.0614 10 C8 2.0770 -1.1690 1.0480 C.ar 1 UNK -0.0561 11 H 0.1821 2.4053 -0.2916 H 1 UNK 0.0291 12 H1 1.2693 1.5580 -1.4071 H 1 UNK 0.0291 13 H2 0.0429 0.4001 1.0436 H 1 UNK 0.0643 14 H3 -0.4627 -0.0843 -1.7492 H 1 UNK 0.2102 15 H4 1.8455 2.1554 1.4733 H 1 UNK 0.0231 16 H5 2.5342 2.9835 0.0975 H 1 UNK 0.0231 17 H6 2.8984 1.2971 0.3743 H 1 UNK 0.0231 18 H7 0.8305 -1.3245 -2.0555 H 1 UNK 0.0621 19 H8 2.3996 -3.1797 -2.1864 H 1 UNK 0.0618 20 H9 3.7577 -3.7546 -0.2599 H 1 UNK 0.0618 21 H10 3.5548 -2.4771 1.7928 H 1 UNK 0.0618 22 H11 1.9859 -0.6226 1.9187 H 1 UNK 0.0621 @BOND 1 7 6 ar 2 7 8 ar 3 6 5 ar 4 3 2 1 5 1 2 1 6 1 4 1 7 8 9 ar 8 5 2 1 9 5 10 ar 10 9 10 ar 11 1 11 1 12 1 12 1 13 2 13 1 14 3 14 1 15 4 15 1 16 4 16 1 17 4 17 1 18 6 18 1 19 7 19 1 20 8 20 1 21 9 21 1 22 10 22 1 @MOLECULE FDBF00636 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 S 5.2840 5.2630 -0.0980 S.2 1 UNK -0.0839 2 C 4.8550 4.0900 1.0900 C.ar 1 UNK 0.0647 3 N 3.5290 3.8390 1.0210 N.ar 1 UNK -0.2557 4 C1 2.8690 4.5300 0.0610 C.ar 1 UNK 0.0347 5 C2 3.7170 5.3810 -0.6510 C.ar 1 UNK -0.0048 6 H 5.5106 3.6471 1.7526 H 1 UNK 0.0907 7 H1 1.8576 4.4383 -0.1228 H 1 UNK 0.0835 8 H2 3.4132 6.0009 -1.4181 H 1 UNK 0.0709 @BOND 1 1 2 ar 2 1 5 ar 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 2 6 1 7 4 7 1 8 5 8 1 @MOLECULE FDBF00637 15 15 0 0 0 SMALL GASTEIGER @ATOM 1 N 11.4960 -2.8250 0.4060 N.ar 1 UNK -0.2433 2 C 12.1110 -1.6860 0.0270 C.ar 1 UNK 0.0355 3 C1 11.4280 -0.7850 -0.7980 C.ar 1 UNK 0.0071 4 C2 10.1500 -1.1330 -1.2430 C.ar 1 UNK 0.1222 5 N1 9.6060 -2.3100 -0.8740 N.ar 1 UNK -0.2209 6 C3 10.2840 -3.1620 -0.0790 C.ar 1 UNK 0.1180 7 N2 9.4520 -0.2990 -2.0420 N.pl3 1 UNK -0.3428 8 C4 12.0350 0.5530 -1.2120 C.3 1 UNK -0.0350 9 H 13.0725 -1.4815 0.3412 H 1 UNK 0.0834 10 H1 9.8727 -4.0779 0.1598 H 1 UNK 0.1047 11 H2 9.8426 0.5622 -2.3157 H 1 UNK 0.1437 12 H3 8.5522 -0.5518 -2.3512 H 1 UNK 0.1437 13 H4 13.0103 0.6503 -0.7827 H 1 UNK 0.0279 14 H5 11.4114 1.3502 -0.8649 H 1 UNK 0.0279 15 H6 12.1089 0.5964 -2.2786 H 1 UNK 0.0279 @BOND 1 1 2 ar 2 1 6 ar 3 2 3 ar 4 3 4 ar 5 3 8 1 6 4 5 ar 7 4 7 1 8 5 6 ar 9 2 9 1 10 6 10 1 11 7 11 1 12 7 12 1 13 8 13 1 14 8 14 1 15 8 15 1 @MOLECULE FDBF00638 18 18 0 0 0 SMALL GASTEIGER @ATOM 1 O 18.9010 -1.3690 -1.9090 O.3 1 UNK -0.3770 2 C 18.9410 -1.5980 -0.4880 C.3 1 UNK 0.0502 3 C1 20.3290 -1.3010 0.1120 C.3 1 UNK -0.0008 4 C2 21.3130 -2.3610 -0.4320 C.3 1 UNK 0.0853 5 O1 21.3460 -3.4850 0.4510 O.3 1 UNK -0.3891 6 C3 20.9040 -2.8370 -1.8440 C.3 1 UNK 0.1043 7 O2 22.0800 -3.2020 -2.5710 O.3 1 UNK -0.3870 8 C4 20.1450 -1.6950 -2.5560 C.3 1 UNK 0.0760 9 H 18.6953 -2.6218 -0.2971 H 1 UNK 0.0560 10 H1 18.2369 -0.9357 -0.0292 H 1 UNK 0.0560 11 H2 20.2845 -1.3590 1.1795 H 1 UNK 0.0313 12 H3 20.6512 -0.3171 -0.1583 H 1 UNK 0.0313 13 H4 22.2817 -1.9108 -0.4936 H 1 UNK 0.0620 14 H5 20.4634 -3.8846 0.4989 H 1 UNK 0.2099 15 H6 20.2617 -3.6907 -1.7842 H 1 UNK 0.0642 16 H7 22.6724 -2.4364 -2.6331 H 1 UNK 0.2100 17 H8 20.7659 -0.8236 -2.5637 H 1 UNK 0.0586 18 H9 19.9173 -2.0263 -3.5476 H 1 UNK 0.0586 @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 2 9 1 10 2 10 1 11 3 11 1 12 3 12 1 13 4 13 1 14 5 14 1 15 6 15 1 16 7 16 1 17 8 17 1 18 8 18 1 @MOLECULE FDBF00639 18 18 0 0 0 SMALL GASTEIGER @ATOM 1 O 23.0320 -0.2760 -0.0480 O.3 1 UNK -0.3747 2 C 21.8890 0.4550 0.4170 C.3 1 UNK 0.0738 3 C1 22.0930 1.9550 0.1280 C.3 1 UNK 0.0809 4 O1 20.9430 2.6910 0.5520 O.3 1 UNK -0.3894 5 C2 23.3390 2.4580 0.8800 C.3 1 UNK 0.0036 6 C3 24.5390 1.5850 0.4510 C.3 1 UNK 0.0809 7 O2 25.7170 1.9400 1.1810 O.3 1 UNK -0.3894 8 C4 24.2060 0.0950 0.6850 C.3 1 UNK 0.0738 9 H 21.7736 0.3062 1.4703 H 1 UNK 0.0585 10 H1 21.0116 0.1083 -0.0878 H 1 UNK 0.0585 11 H2 22.2309 2.0975 -0.9235 H 1 UNK 0.0617 12 H3 20.8123 2.5659 1.5050 H 1 UNK 0.2099 13 H4 23.1858 2.3716 1.9354 H 1 UNK 0.0316 14 H5 23.5245 3.4858 0.6472 H 1 UNK 0.0316 15 H6 24.7261 1.7526 -0.5891 H 1 UNK 0.0617 16 H7 25.5665 1.7946 2.1282 H 1 UNK 0.2099 17 H8 25.0294 -0.5056 0.3592 H 1 UNK 0.0585 18 H9 24.0272 -0.0608 1.7284 H 1 UNK 0.0585 @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 7 1 8 6 8 1 9 2 9 1 10 2 10 1 11 3 11 1 12 4 12 1 13 5 13 1 14 5 14 1 15 6 15 1 16 7 16 1 17 8 17 1 18 8 18 1 @MOLECULE FDBF00640 11 10 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.2410 -1.1260 -0.8570 C.3 1 UNK -0.0217 2 N 2.7020 0.0310 -0.1700 N.4 1 UNK 0.2194 3 Cl 4.4010 -3.5940 -0.6980 Cl 1 UNK -0.1199 4 C1 3.7460 -2.1620 0.1340 C.3 1 UNK 0.0625 5 H 4.0520 -0.8153 -1.4821 H 1 UNK 0.0825 6 H1 2.4626 -1.5670 -1.4440 H 1 UNK 0.0825 7 H2 3.4337 0.4626 0.3946 H 1 UNK 0.1994 8 H3 1.9334 -0.2599 0.4342 H 1 UNK 0.1994 9 H4 2.3596 0.7044 -0.8553 H 1 UNK 0.1994 10 H5 2.9356 -2.4656 0.7633 H 1 UNK 0.0482 11 H6 4.5310 -1.7203 0.7115 H 1 UNK 0.0482 @BOND 1 1 2 1 2 1 4 1 3 3 4 1 4 1 5 1 5 1 6 1 6 2 7 1 7 2 8 1 8 2 9 1 9 4 10 1 10 4 11 1 @MOLECULE FDBF00641 17 17 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.5630 -0.0910 1.9890 C.3 1 UNK -0.0397 2 N 2.7020 0.0310 -0.1700 N.pl3 1 UNK -0.3580 3 C1 1.3980 0.0010 0.3650 C.ar 1 UNK 0.0246 4 C2 0.8880 1.1200 1.0240 C.ar 1 UNK -0.0408 5 C3 -0.4030 1.0900 1.5530 C.ar 1 UNK -0.0571 6 C4 -1.1690 -0.0590 1.4170 C.ar 1 UNK -0.0503 7 C5 -0.6730 -1.1780 0.7650 C.ar 1 UNK -0.0571 8 C6 0.6170 -1.1480 0.2360 C.ar 1 UNK -0.0408 9 H -3.0063 -1.0454 1.7951 H 1 UNK 0.0278 10 H1 -3.1535 0.6758 1.5327 H 1 UNK 0.0278 11 H2 -2.5190 0.0738 3.0453 H 1 UNK 0.0278 12 H3 3.0616 -0.7588 -0.6350 H 1 UNK 0.1423 13 H4 3.2530 0.8417 -0.0786 H 1 UNK 0.1423 14 H5 1.4655 1.9699 1.1202 H 1 UNK 0.0636 15 H6 -0.7847 1.9152 2.0411 H 1 UNK 0.0621 16 H7 -1.2538 -2.0260 0.6720 H 1 UNK 0.0621 17 H8 0.9941 -1.9760 -0.2511 H 1 UNK 0.0636 @BOND 1 2 3 1 2 8 3 ar 3 8 7 ar 4 3 4 ar 5 7 6 ar 6 4 5 ar 7 6 5 ar 8 6 1 1 9 1 9 1 10 1 10 1 11 1 11 1 12 2 12 1 13 2 13 1 14 4 14 1 15 5 15 1 16 7 16 1 17 8 17 1 @MOLECULE FDBF00642 20 20 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.2410 -1.1260 -0.8570 C.3 1 UNK 0.0004 2 C1 3.5160 1.2250 -0.0530 C.3 1 UNK 0.0004 3 N 2.7020 0.0310 -0.1700 N.pl3 1 UNK -0.3360 4 C2 1.3980 0.0010 0.3650 C.ar 1 UNK 0.0292 5 C3 0.8880 1.1200 1.0240 C.ar 1 UNK -0.0407 6 C4 -0.4030 1.0900 1.5530 C.ar 1 UNK -0.0600 7 C5 -1.1690 -0.0590 1.4170 C.ar 1 UNK -0.0616 8 C6 -0.6730 -1.1780 0.7650 C.ar 1 UNK -0.0600 9 C7 0.6170 -1.1480 0.2360 C.ar 1 UNK -0.0407 10 H 4.2355 -0.9124 -1.1890 H 1 UNK 0.0428 11 H1 2.6255 -1.3586 -1.7008 H 1 UNK 0.0428 12 H2 3.2599 -1.9611 -0.1883 H 1 UNK 0.0428 13 H3 4.4658 1.0559 -0.5159 H 1 UNK 0.0428 14 H4 3.6598 1.4587 0.9812 H 1 UNK 0.0428 15 H5 3.0232 2.0416 -0.5380 H 1 UNK 0.0428 16 H6 1.4655 1.9699 1.1202 H 1 UNK 0.0636 17 H7 -0.7847 1.9152 2.0411 H 1 UNK 0.0618 18 H8 -2.1239 -0.0812 1.8076 H 1 UNK 0.0618 19 H9 -1.2538 -2.0260 0.6720 H 1 UNK 0.0618 20 H10 0.9941 -1.9760 -0.2511 H 1 UNK 0.0636 @BOND 1 1 3 1 2 3 2 1 3 3 4 1 4 9 4 ar 5 9 8 ar 6 4 5 ar 7 8 7 ar 8 5 6 ar 9 7 6 ar 10 1 10 1 11 1 11 1 12 1 12 1 13 2 13 1 14 2 14 1 15 2 15 1 16 5 16 1 17 6 17 1 18 7 18 1 19 8 19 1 20 9 20 1 @MOLECULE FDBF00643 20 20 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.5160 1.2250 -0.0530 C.3 1 UNK 0.0225 2 N 2.7020 0.0310 -0.1700 N.pl3 1 UNK -0.3427 3 C1 1.3980 0.0010 0.3650 C.ar 1 UNK 0.0271 4 C2 0.8880 1.1200 1.0240 C.ar 1 UNK -0.0409 5 C3 -0.4030 1.0900 1.5530 C.ar 1 UNK -0.0600 6 C4 -1.1690 -0.0590 1.4170 C.ar 1 UNK -0.0616 7 C5 -0.6730 -1.1780 0.7650 C.ar 1 UNK -0.0600 8 C6 0.6170 -1.1480 0.2360 C.ar 1 UNK -0.0409 9 Cl 4.1200 3.7280 -0.9660 Cl 1 UNK -0.1238 10 C7 3.1330 2.2520 -1.1070 C.3 1 UNK 0.0380 11 H 3.3744 1.6511 0.9182 H 1 UNK 0.0473 12 H1 4.5409 0.9540 -0.1981 H 1 UNK 0.0473 13 H2 3.0621 -0.7638 -0.6259 H 1 UNK 0.1461 14 H3 1.4655 1.9699 1.1202 H 1 UNK 0.0636 15 H4 -0.7847 1.9152 2.0411 H 1 UNK 0.0618 16 H5 -2.1239 -0.0812 1.8076 H 1 UNK 0.0618 17 H6 -1.2538 -2.0260 0.6720 H 1 UNK 0.0618 18 H7 0.9941 -1.9760 -0.2511 H 1 UNK 0.0636 19 H8 3.2803 1.8262 -2.0775 H 1 UNK 0.0445 20 H9 2.1070 2.5180 -0.9605 H 1 UNK 0.0445 @BOND 1 10 9 1 2 10 1 1 3 2 1 1 4 2 3 1 5 8 3 ar 6 8 7 ar 7 3 4 ar 8 7 6 ar 9 4 5 ar 10 6 5 ar 11 1 11 1 12 1 12 1 13 2 13 1 14 4 14 1 15 5 15 1 16 6 16 1 17 7 17 1 18 8 18 1 19 10 19 1 20 10 20 1 @MOLECULE FDBF00644 20 20 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.5630 -0.0910 1.9890 C.3 1 UNK -0.0305 2 C1 -3.6590 0.3770 1.0210 C.3 1 UNK -0.0613 3 N 2.7020 0.0310 -0.1700 N.pl3 1 UNK -0.3580 4 C2 1.3980 0.0010 0.3650 C.ar 1 UNK 0.0246 5 C3 0.8880 1.1200 1.0240 C.ar 1 UNK -0.0408 6 C4 -0.4030 1.0900 1.5530 C.ar 1 UNK -0.0568 7 C5 -1.1690 -0.0590 1.4170 C.ar 1 UNK -0.0475 8 C6 -0.6730 -1.1780 0.7650 C.ar 1 UNK -0.0568 9 C7 0.6170 -1.1480 0.2360 C.ar 1 UNK -0.0408 10 H -2.7817 -1.0971 2.2804 H 1 UNK 0.0311 11 H1 -2.5704 0.5936 2.8113 H 1 UNK 0.0311 12 H2 -3.6926 -0.2788 0.1762 H 1 UNK 0.0233 13 H3 -3.4430 1.3719 0.6918 H 1 UNK 0.0233 14 H4 -4.6052 0.3641 1.5204 H 1 UNK 0.0233 15 H5 3.0616 -0.7588 -0.6350 H 1 UNK 0.1423 16 H6 3.2530 0.8417 -0.0786 H 1 UNK 0.1423 17 H7 1.4655 1.9699 1.1202 H 1 UNK 0.0636 18 H8 -0.7847 1.9152 2.0411 H 1 UNK 0.0621 19 H9 -1.2538 -2.0260 0.6720 H 1 UNK 0.0621 20 H10 0.9941 -1.9760 -0.2511 H 1 UNK 0.0636 @BOND 1 3 4 1 2 9 4 ar 3 9 8 ar 4 4 5 ar 5 8 7 ar 6 2 1 1 7 5 6 ar 8 7 6 ar 9 7 1 1 10 1 10 1 11 1 11 1 12 2 12 1 13 2 13 1 14 2 14 1 15 3 15 1 16 3 16 1 17 5 17 1 18 6 18 1 19 8 19 1 20 9 20 1 @MOLECULE FDBF00645 20 20 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.2410 -1.1260 -0.8570 C.3 1 UNK -0.0024 2 C1 -2.5630 -0.0910 1.9890 C.3 1 UNK -0.0397 3 N 2.7020 0.0310 -0.1700 N.pl3 1 UNK -0.3469 4 C2 1.3980 0.0010 0.3650 C.ar 1 UNK 0.0269 5 C3 0.8880 1.1200 1.0240 C.ar 1 UNK -0.0406 6 C4 -0.4030 1.0900 1.5530 C.ar 1 UNK -0.0571 7 C5 -1.1690 -0.0590 1.4170 C.ar 1 UNK -0.0503 8 C6 -0.6730 -1.1780 0.7650 C.ar 1 UNK -0.0571 9 C7 0.6170 -1.1480 0.2360 C.ar 1 UNK -0.0406 10 H 4.2355 -0.9124 -1.1890 H 1 UNK 0.0425 11 H1 2.6255 -1.3586 -1.7008 H 1 UNK 0.0425 12 H2 3.2599 -1.9611 -0.1883 H 1 UNK 0.0425 13 H3 -3.0063 -1.0454 1.7951 H 1 UNK 0.0278 14 H4 -3.1535 0.6758 1.5327 H 1 UNK 0.0278 15 H5 -2.5190 0.0738 3.0453 H 1 UNK 0.0278 16 H6 3.2503 0.8433 -0.0764 H 1 UNK 0.1457 17 H7 1.4655 1.9699 1.1202 H 1 UNK 0.0636 18 H8 -0.7847 1.9152 2.0411 H 1 UNK 0.0621 19 H9 -1.2538 -2.0260 0.6720 H 1 UNK 0.0621 20 H10 0.9941 -1.9760 -0.2511 H 1 UNK 0.0636 @BOND 1 1 3 1 2 3 4 1 3 9 4 ar 4 9 8 ar 5 4 5 ar 6 8 7 ar 7 5 6 ar 8 7 6 ar 9 7 2 1 10 1 10 1 11 1 11 1 12 1 12 1 13 2 13 1 14 2 14 1 15 2 15 1 16 3 16 1 17 5 17 1 18 6 18 1 19 8 19 1 20 9 20 1 @MOLECULE FDBF00646 14 13 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.2410 -1.1260 -0.8570 C.3 1 UNK -0.0202 2 C1 3.5160 1.2250 -0.0530 C.3 1 UNK -0.0448 3 N 2.7020 0.0310 -0.1700 N.4 1 UNK 0.2256 4 Cl 4.4010 -3.5940 -0.6980 Cl 1 UNK -0.1199 5 C2 3.7460 -2.1620 0.1340 C.3 1 UNK 0.0625 6 H 4.0520 -0.8153 -1.4821 H 1 UNK 0.0825 7 H1 2.4626 -1.5670 -1.4440 H 1 UNK 0.0825 8 H2 2.9711 1.9775 0.4778 H 1 UNK 0.0777 9 H3 3.7628 1.5855 -1.0297 H 1 UNK 0.0777 10 H4 4.4148 0.9932 0.4793 H 1 UNK 0.0777 11 H5 2.4702 -0.2661 0.7779 H 1 UNK 0.2011 12 H6 1.9238 0.3240 -0.7608 H 1 UNK 0.2011 13 H7 2.9356 -2.4656 0.7633 H 1 UNK 0.0482 14 H8 4.5310 -1.7203 0.7115 H 1 UNK 0.0482 @BOND 1 1 3 1 2 1 5 1 3 4 5 1 4 3 2 1 5 1 6 1 6 1 7 1 7 2 8 1 8 2 9 1 9 2 10 1 10 3 11 1 11 3 12 1 12 5 13 1 13 5 14 1 @MOLECULE FDBF00647 23 23 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.2410 -1.1260 -0.8570 C.3 1 UNK 0.0004 2 C1 3.5160 1.2250 -0.0530 C.3 1 UNK 0.0004 3 C2 -2.5630 -0.0910 1.9890 C.3 1 UNK -0.0397 4 N 2.7020 0.0310 -0.1700 N.pl3 1 UNK -0.3360 5 C3 1.3980 0.0010 0.3650 C.ar 1 UNK 0.0292 6 C4 0.8880 1.1200 1.0240 C.ar 1 UNK -0.0404 7 C5 -0.4030 1.0900 1.5530 C.ar 1 UNK -0.0571 8 C6 -1.1690 -0.0590 1.4170 C.ar 1 UNK -0.0503 9 C7 -0.6730 -1.1780 0.7650 C.ar 1 UNK -0.0571 10 C8 0.6170 -1.1480 0.2360 C.ar 1 UNK -0.0404 11 H 4.2355 -0.9124 -1.1890 H 1 UNK 0.0428 12 H1 2.6255 -1.3586 -1.7008 H 1 UNK 0.0428 13 H2 3.2599 -1.9611 -0.1883 H 1 UNK 0.0428 14 H3 4.4658 1.0559 -0.5159 H 1 UNK 0.0428 15 H4 3.6598 1.4587 0.9812 H 1 UNK 0.0428 16 H5 3.0232 2.0416 -0.5380 H 1 UNK 0.0428 17 H6 -3.0063 -1.0454 1.7951 H 1 UNK 0.0278 18 H7 -3.1535 0.6758 1.5327 H 1 UNK 0.0278 19 H8 -2.5190 0.0738 3.0453 H 1 UNK 0.0278 20 H9 1.4655 1.9699 1.1202 H 1 UNK 0.0636 21 H10 -0.7847 1.9152 2.0411 H 1 UNK 0.0621 22 H11 -1.2538 -2.0260 0.6720 H 1 UNK 0.0621 23 H12 0.9941 -1.9760 -0.2511 H 1 UNK 0.0636 @BOND 1 1 4 1 2 4 2 1 3 4 5 1 4 10 5 ar 5 10 9 ar 6 5 6 ar 7 9 8 ar 8 6 7 ar 9 8 7 ar 10 8 3 1 11 1 11 1 12 1 12 1 13 1 13 1 14 2 14 1 15 2 15 1 16 2 16 1 17 3 17 1 18 3 18 1 19 3 19 1 20 6 20 1 21 7 21 1 22 9 22 1 23 10 23 1 @MOLECULE FDBF00648 23 23 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.5160 1.2250 -0.0530 C.3 1 UNK -0.0024 2 C1 -2.5630 -0.0910 1.9890 C.3 1 UNK -0.0305 3 C2 -3.6590 0.3770 1.0210 C.3 1 UNK -0.0613 4 N 2.7020 0.0310 -0.1700 N.pl3 1 UNK -0.3469 5 C3 1.3980 0.0010 0.3650 C.ar 1 UNK 0.0269 6 C4 0.8880 1.1200 1.0240 C.ar 1 UNK -0.0406 7 C5 -0.4030 1.0900 1.5530 C.ar 1 UNK -0.0568 8 C6 -1.1690 -0.0590 1.4170 C.ar 1 UNK -0.0475 9 C7 -0.6730 -1.1780 0.7650 C.ar 1 UNK -0.0568 10 C8 0.6170 -1.1480 0.2360 C.ar 1 UNK -0.0406 11 H 4.4658 1.0559 -0.5159 H 1 UNK 0.0425 12 H1 3.6598 1.4587 0.9812 H 1 UNK 0.0425 13 H2 3.0232 2.0416 -0.5380 H 1 UNK 0.0425 14 H3 -2.7817 -1.0971 2.2804 H 1 UNK 0.0311 15 H4 -2.5704 0.5936 2.8113 H 1 UNK 0.0311 16 H5 -3.6926 -0.2788 0.1762 H 1 UNK 0.0233 17 H6 -3.4430 1.3719 0.6918 H 1 UNK 0.0233 18 H7 -4.6052 0.3641 1.5204 H 1 UNK 0.0233 19 H8 3.0621 -0.7638 -0.6259 H 1 UNK 0.1457 20 H9 1.4655 1.9699 1.1202 H 1 UNK 0.0636 21 H10 -0.7847 1.9152 2.0411 H 1 UNK 0.0621 22 H11 -1.2538 -2.0260 0.6720 H 1 UNK 0.0621 23 H12 0.9941 -1.9760 -0.2511 H 1 UNK 0.0636 @BOND 1 4 1 1 2 4 5 1 3 10 5 ar 4 10 9 ar 5 5 6 ar 6 9 8 ar 7 3 2 1 8 6 7 ar 9 8 7 ar 10 8 2 1 11 1 11 1 12 1 12 1 13 1 13 1 14 2 14 1 15 2 15 1 16 3 16 1 17 3 17 1 18 3 18 1 19 4 19 1 20 6 20 1 21 7 21 1 22 9 22 1 23 10 23 1 @MOLECULE FDBF00649 23 23 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.5160 1.2250 -0.0530 C.3 1 UNK 0.0225 2 C1 -2.5630 -0.0910 1.9890 C.3 1 UNK -0.0397 3 N 2.7020 0.0310 -0.1700 N.pl3 1 UNK -0.3427 4 C2 1.3980 0.0010 0.3650 C.ar 1 UNK 0.0272 5 C3 0.8880 1.1200 1.0240 C.ar 1 UNK -0.0406 6 C4 -0.4030 1.0900 1.5530 C.ar 1 UNK -0.0571 7 C5 -1.1690 -0.0590 1.4170 C.ar 1 UNK -0.0503 8 C6 -0.6730 -1.1780 0.7650 C.ar 1 UNK -0.0571 9 C7 0.6170 -1.1480 0.2360 C.ar 1 UNK -0.0406 10 Cl 4.1200 3.7280 -0.9660 Cl 1 UNK -0.1238 11 C8 3.1330 2.2520 -1.1070 C.3 1 UNK 0.0380 12 H 3.3744 1.6511 0.9182 H 1 UNK 0.0473 13 H1 4.5409 0.9540 -0.1981 H 1 UNK 0.0473 14 H2 -3.0063 -1.0454 1.7951 H 1 UNK 0.0278 15 H3 -3.1535 0.6758 1.5327 H 1 UNK 0.0278 16 H4 -2.5190 0.0738 3.0453 H 1 UNK 0.0278 17 H5 3.0621 -0.7638 -0.6259 H 1 UNK 0.1461 18 H6 1.4655 1.9699 1.1202 H 1 UNK 0.0636 19 H7 -0.7847 1.9152 2.0411 H 1 UNK 0.0621 20 H8 -1.2538 -2.0260 0.6720 H 1 UNK 0.0621 21 H9 0.9941 -1.9760 -0.2511 H 1 UNK 0.0636 22 H10 3.2803 1.8262 -2.0775 H 1 UNK 0.0445 23 H11 2.1070 2.5180 -0.9605 H 1 UNK 0.0445 @BOND 1 11 10 1 2 11 1 1 3 3 1 1 4 3 4 1 5 9 4 ar 6 9 8 ar 7 4 5 ar 8 8 7 ar 9 5 6 ar 10 7 6 ar 11 7 2 1 12 1 12 1 13 1 13 1 14 2 14 1 15 2 15 1 16 2 16 1 17 3 17 1 18 5 18 1 19 6 19 1 20 8 20 1 21 9 21 1 22 11 22 1 23 11 23 1 @MOLECULE FDBF00650 23 23 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.2410 -1.1260 -0.8570 C.3 1 UNK 0.0253 2 C1 3.5160 1.2250 -0.0530 C.3 1 UNK 0.0007 3 N 2.7020 0.0310 -0.1700 N.pl3 1 UNK -0.3318 4 C2 1.3980 0.0010 0.3650 C.ar 1 UNK 0.0295 5 C3 0.8880 1.1200 1.0240 C.ar 1 UNK -0.0407 6 C4 -0.4030 1.0900 1.5530 C.ar 1 UNK -0.0600 7 C5 -1.1690 -0.0590 1.4170 C.ar 1 UNK -0.0616 8 C6 -0.6730 -1.1780 0.7650 C.ar 1 UNK -0.0600 9 C7 0.6170 -1.1480 0.2360 C.ar 1 UNK -0.0407 10 Cl 4.4010 -3.5940 -0.6980 Cl 1 UNK -0.1238 11 C8 3.7460 -2.1620 0.1340 C.3 1 UNK 0.0383 12 H 4.0520 -0.8153 -1.4821 H 1 UNK 0.0475 13 H1 2.4626 -1.5670 -1.4440 H 1 UNK 0.0475 14 H2 4.4658 1.0559 -0.5159 H 1 UNK 0.0428 15 H3 3.6598 1.4587 0.9812 H 1 UNK 0.0428 16 H4 3.0232 2.0416 -0.5380 H 1 UNK 0.0428 17 H5 1.4655 1.9699 1.1202 H 1 UNK 0.0636 18 H6 -0.7847 1.9152 2.0411 H 1 UNK 0.0618 19 H7 -2.1239 -0.0812 1.8076 H 1 UNK 0.0618 20 H8 -1.2538 -2.0260 0.6720 H 1 UNK 0.0618 21 H9 0.9941 -1.9760 -0.2511 H 1 UNK 0.0636 22 H10 2.9356 -2.4656 0.7633 H 1 UNK 0.0445 23 H11 4.5310 -1.7203 0.7115 H 1 UNK 0.0445 @BOND 1 1 3 1 2 1 11 1 3 10 11 1 4 3 2 1 5 3 4 1 6 9 4 ar 7 9 8 ar 8 4 5 ar 9 8 7 ar 10 5 6 ar 11 7 6 ar 12 1 12 1 13 1 13 1 14 2 14 1 15 2 15 1 16 2 16 1 17 5 17 1 18 6 18 1 19 7 19 1 20 8 20 1 21 9 21 1 22 11 22 1 23 11 23 1 @MOLECULE FDBF00651 26 26 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.2410 -1.1260 -0.8570 C.3 1 UNK 0.0004 2 C1 3.5160 1.2250 -0.0530 C.3 1 UNK 0.0004 3 C2 -2.5630 -0.0910 1.9890 C.3 1 UNK -0.0305 4 C3 -3.6590 0.3770 1.0210 C.3 1 UNK -0.0613 5 N 2.7020 0.0310 -0.1700 N.pl3 1 UNK -0.3360 6 C4 1.3980 0.0010 0.3650 C.ar 1 UNK 0.0292 7 C5 0.8880 1.1200 1.0240 C.ar 1 UNK -0.0404 8 C6 -0.4030 1.0900 1.5530 C.ar 1 UNK -0.0568 9 C7 -1.1690 -0.0590 1.4170 C.ar 1 UNK -0.0475 10 C8 -0.6730 -1.1780 0.7650 C.ar 1 UNK -0.0568 11 C9 0.6170 -1.1480 0.2360 C.ar 1 UNK -0.0404 12 H 4.2355 -0.9124 -1.1890 H 1 UNK 0.0428 13 H1 2.6255 -1.3586 -1.7008 H 1 UNK 0.0428 14 H2 3.2599 -1.9611 -0.1883 H 1 UNK 0.0428 15 H3 4.4658 1.0559 -0.5159 H 1 UNK 0.0428 16 H4 3.6598 1.4587 0.9812 H 1 UNK 0.0428 17 H5 3.0232 2.0416 -0.5380 H 1 UNK 0.0428 18 H6 -2.7817 -1.0971 2.2804 H 1 UNK 0.0311 19 H7 -2.5704 0.5936 2.8113 H 1 UNK 0.0311 20 H8 -3.6926 -0.2788 0.1762 H 1 UNK 0.0233 21 H9 -3.4430 1.3719 0.6918 H 1 UNK 0.0233 22 H10 -4.6052 0.3641 1.5204 H 1 UNK 0.0233 23 H11 1.4655 1.9699 1.1202 H 1 UNK 0.0636 24 H12 -0.7847 1.9152 2.0411 H 1 UNK 0.0621 25 H13 -1.2538 -2.0260 0.6720 H 1 UNK 0.0621 26 H14 0.9941 -1.9760 -0.2511 H 1 UNK 0.0636 @BOND 1 1 5 1 2 5 2 1 3 5 6 1 4 11 6 ar 5 11 10 ar 6 6 7 ar 7 10 9 ar 8 4 3 1 9 7 8 ar 10 9 8 ar 11 9 3 1 12 1 12 1 13 1 13 1 14 1 14 1 15 2 15 1 16 2 16 1 17 2 17 1 18 3 18 1 19 3 19 1 20 4 20 1 21 4 21 1 22 4 22 1 23 7 23 1 24 8 24 1 25 10 25 1 26 11 26 1 @MOLECULE FDBF00652 26 26 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.2410 -1.1260 -0.8570 C.3 1 UNK 0.0253 2 C1 3.5160 1.2250 -0.0530 C.3 1 UNK 0.0007 3 C2 -2.5630 -0.0910 1.9890 C.3 1 UNK -0.0397 4 N 2.7020 0.0310 -0.1700 N.pl3 1 UNK -0.3318 5 C3 1.3980 0.0010 0.3650 C.ar 1 UNK 0.0295 6 C4 0.8880 1.1200 1.0240 C.ar 1 UNK -0.0404 7 C5 -0.4030 1.0900 1.5530 C.ar 1 UNK -0.0571 8 C6 -1.1690 -0.0590 1.4170 C.ar 1 UNK -0.0503 9 C7 -0.6730 -1.1780 0.7650 C.ar 1 UNK -0.0571 10 C8 0.6170 -1.1480 0.2360 C.ar 1 UNK -0.0404 11 Cl 4.4010 -3.5940 -0.6980 Cl 1 UNK -0.1238 12 C9 3.7460 -2.1620 0.1340 C.3 1 UNK 0.0383 13 H 4.0520 -0.8153 -1.4821 H 1 UNK 0.0475 14 H1 2.4626 -1.5670 -1.4440 H 1 UNK 0.0475 15 H2 4.4658 1.0559 -0.5159 H 1 UNK 0.0428 16 H3 3.6598 1.4587 0.9812 H 1 UNK 0.0428 17 H4 3.0232 2.0416 -0.5380 H 1 UNK 0.0428 18 H5 -3.0063 -1.0454 1.7951 H 1 UNK 0.0278 19 H6 -3.1535 0.6758 1.5327 H 1 UNK 0.0278 20 H7 -2.5190 0.0738 3.0453 H 1 UNK 0.0278 21 H8 1.4655 1.9699 1.1202 H 1 UNK 0.0636 22 H9 -0.7847 1.9152 2.0411 H 1 UNK 0.0621 23 H10 -1.2538 -2.0260 0.6720 H 1 UNK 0.0621 24 H11 0.9941 -1.9760 -0.2511 H 1 UNK 0.0636 25 H12 2.9356 -2.4656 0.7633 H 1 UNK 0.0445 26 H13 4.5310 -1.7203 0.7115 H 1 UNK 0.0445 @BOND 1 1 4 1 2 1 12 1 3 11 12 1 4 4 2 1 5 4 5 1 6 10 5 ar 7 10 9 ar 8 5 6 ar 9 9 8 ar 10 6 7 ar 11 8 7 ar 12 8 3 1 13 1 13 1 14 1 14 1 15 2 15 1 16 2 16 1 17 2 17 1 18 3 18 1 19 3 19 1 20 3 20 1 21 6 21 1 22 7 22 1 23 9 23 1 24 10 24 1 25 12 25 1 26 12 26 1 @MOLECULE FDBF00653 15 15 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.8130 -0.4690 -1.0660 C.3 1 UNK 0.0213 2 C1 1.1960 -1.4410 -2.2070 C.3 1 UNK -0.0471 3 N -0.0590 -1.1530 -0.0770 N.ar 1 UNK -0.3371 4 C2 -1.3570 -0.8840 0.1340 C.ar 1 UNK 0.0240 5 C3 -1.7080 -1.7670 1.1270 C.ar 1 UNK 0.0454 6 N1 -0.6400 -2.5450 1.5000 N.ar 1 UNK -0.2441 7 C4 0.3510 -2.1390 0.7380 C.ar 1 UNK 0.0959 8 H 0.2904 0.3694 -1.4770 H 1 UNK 0.0489 9 H1 1.7049 -0.1401 -0.5749 H 1 UNK 0.0489 10 H2 0.3091 -1.7750 -2.7038 H 1 UNK 0.0247 11 H3 1.7149 -2.2831 -1.7990 H 1 UNK 0.0247 12 H4 1.8289 -0.9372 -2.9074 H 1 UNK 0.0247 13 H5 -1.9495 -0.1822 -0.3367 H 1 UNK 0.0825 14 H6 -2.6518 -1.8362 1.5388 H 1 UNK 0.0845 15 H7 1.3085 -2.5233 0.7624 H 1 UNK 0.1029 @BOND 1 2 1 1 2 1 3 1 3 3 4 ar 4 3 7 ar 5 4 5 ar 6 7 6 ar 7 5 6 ar 8 1 8 1 9 1 9 1 10 2 10 1 11 2 11 1 12 2 12 1 13 4 13 1 14 5 14 1 15 7 15 1 @MOLECULE FDBF00654 18 18 0 0 0 SMALL GASTEIGER @ATOM 1 N -0.0590 -1.1530 -0.0770 N.ar 1 UNK -0.3393 2 C -1.3570 -0.8840 0.1340 C.ar 1 UNK 0.1437 3 C1 -1.7080 -1.7670 1.1270 C.ar 1 UNK 0.0596 4 N1 -0.6400 -2.5450 1.5000 N.ar 1 UNK -0.2434 5 C2 0.3510 -2.1390 0.7380 C.ar 1 UNK 0.0939 6 O -3.1650 0.5860 0.2700 O.3 1 UNK -0.4604 7 C3 -2.1580 0.0920 -0.5310 C.2 1 UNK 0.3572 8 O1 -1.9980 0.4830 -1.7120 O.2 1 UNK -0.2433 9 C4 -4.0400 1.5740 -0.2850 C.3 1 UNK 0.0900 10 C5 -5.0610 1.9720 0.7590 C.3 1 UNK -0.0306 11 H 0.5111 -0.6934 -0.7350 H 1 UNK 0.1670 12 H1 -2.6518 -1.8362 1.5388 H 1 UNK 0.0853 13 H2 1.3085 -2.5233 0.7624 H 1 UNK 0.1027 14 H3 -4.5404 1.1700 -1.1401 H 1 UNK 0.0695 15 H4 -3.4737 2.4320 -0.5817 H 1 UNK 0.0695 16 H5 -5.6249 1.1114 1.0527 H 1 UNK 0.0262 17 H6 -5.7210 2.7082 0.3500 H 1 UNK 0.0262 18 H7 -4.5590 2.3778 1.6124 H 1 UNK 0.0262 @BOND 1 8 7 2 2 7 2 1 3 7 6 1 4 9 6 1 5 9 10 1 6 1 2 ar 7 1 5 ar 8 2 3 ar 9 5 4 ar 10 3 4 ar 11 1 11 1 12 3 12 1 13 5 13 1 14 9 14 1 15 9 15 1 16 10 16 1 17 10 17 1 18 10 18 1 @MOLECULE FDBF00655 25 26 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.9280 0.2630 -0.3990 C.ar 1 UNK -0.0250 2 C1 1.7060 1.5300 0.1410 C.ar 1 UNK -0.0566 3 C2 2.7480 2.2150 0.7650 C.ar 1 UNK -0.0614 4 C3 4.0130 1.6340 0.8490 C.ar 1 UNK -0.0617 5 C4 4.2360 0.3670 0.3100 C.ar 1 UNK -0.0614 6 C5 3.1930 -0.3190 -0.3150 C.ar 1 UNK -0.0566 7 C6 0.8130 -0.4690 -1.0660 C.3 1 UNK 0.0574 8 C7 1.1960 -1.4410 -2.2070 C.3 1 UNK -0.0400 9 N -0.0590 -1.1530 -0.0770 N.ar 1 UNK -0.3297 10 C8 -1.3570 -0.8840 0.1340 C.ar 1 UNK 0.0247 11 C9 -1.7080 -1.7670 1.1270 C.ar 1 UNK 0.0454 12 N1 -0.6400 -2.5450 1.5000 N.ar 1 UNK -0.2440 13 C10 0.3510 -2.1390 0.7380 C.ar 1 UNK 0.0964 14 H 0.7702 1.9605 0.0786 H 1 UNK 0.0621 15 H1 2.5831 3.1520 1.1647 H 1 UNK 0.0618 16 H2 4.7843 2.1416 1.3100 H 1 UNK 0.0618 17 H3 5.1719 -0.0633 0.3732 H 1 UNK 0.0618 18 H4 3.3577 -1.2561 -0.7146 H 1 UNK 0.0621 19 H5 0.2775 0.3154 -1.5587 H 1 UNK 0.0575 20 H6 1.7420 -2.2678 -1.8030 H 1 UNK 0.0253 21 H7 1.8034 -0.9284 -2.9234 H 1 UNK 0.0253 22 H8 0.3075 -1.7991 -2.6838 H 1 UNK 0.0253 23 H9 -1.9495 -0.1822 -0.3367 H 1 UNK 0.0825 24 H10 -2.6518 -1.8362 1.5388 H 1 UNK 0.0845 25 H11 1.3085 -2.5233 0.7624 H 1 UNK 0.1029 @BOND 1 8 7 1 2 7 1 1 3 7 9 1 4 1 6 ar 5 1 2 ar 6 6 5 ar 7 9 10 ar 8 9 13 ar 9 10 11 ar 10 2 3 ar 11 5 4 ar 12 13 12 ar 13 3 4 ar 14 11 12 ar 15 2 14 1 16 3 15 1 17 4 16 1 18 5 17 1 19 6 18 1 20 7 19 1 21 8 20 1 22 8 21 1 23 8 22 1 24 10 23 1 25 11 24 1 26 13 25 1 @MOLECULE FDBF00656 14 14 0 0 0 SMALL GASTEIGER @ATOM 1 S 0.4260 -1.7160 1.2150 S.2 1 UNK -0.0823 2 C -0.4620 -2.1310 -0.1890 C.ar 1 UNK 0.0652 3 C1 0.0690 -1.5590 -1.3240 C.ar 1 UNK -0.0335 4 C2 1.2190 -0.7690 -1.0370 C.ar 1 UNK -0.0529 5 C3 1.5240 -0.7680 0.3060 C.ar 1 UNK -0.0225 6 N -1.5790 -2.9540 -0.1240 N.pl3 1 UNK -0.3416 7 C4 -1.6890 -3.9880 0.9070 C.3 1 UNK -0.0020 8 H -0.3206 -1.6877 -2.2710 H 1 UNK 0.0641 9 H1 1.7601 -0.2575 -1.7515 H 1 UNK 0.0623 10 H2 2.3207 -0.2560 0.7161 H 1 UNK 0.0694 11 H3 -2.3054 -2.8408 -0.7788 H 1 UNK 0.1462 12 H4 -0.8166 -3.9684 1.5263 H 1 UNK 0.0425 13 H5 -1.7747 -4.9478 0.4418 H 1 UNK 0.0425 14 H6 -2.5560 -3.8034 1.5063 H 1 UNK 0.0425 @BOND 1 3 4 ar 2 3 2 ar 3 4 5 ar 4 2 6 1 5 2 1 ar 6 6 7 1 7 5 1 ar 8 3 8 1 9 4 9 1 10 5 10 1 11 6 11 1 12 7 12 1 13 7 13 1 14 7 14 1 @MOLECULE FDBF00658 17 17 0 0 0 SMALL GASTEIGER @ATOM 1 S 0.4260 -1.7160 1.2150 S.2 1 UNK -0.0821 2 C -0.4620 -2.1310 -0.1890 C.ar 1 UNK 0.0675 3 C1 0.0690 -1.5590 -1.3240 C.ar 1 UNK -0.0334 4 C2 1.2190 -0.7690 -1.0370 C.ar 1 UNK -0.0529 5 C3 1.5240 -0.7680 0.3060 C.ar 1 UNK -0.0225 6 N -1.5790 -2.9540 -0.1240 N.pl3 1 UNK -0.3307 7 C4 -1.6890 -3.9880 0.9070 C.3 1 UNK 0.0008 8 C5 -2.6800 -2.8300 -1.0540 C.3 1 UNK 0.0008 9 H -0.3206 -1.6877 -2.2710 H 1 UNK 0.0642 10 H1 1.7601 -0.2575 -1.7515 H 1 UNK 0.0623 11 H2 2.3207 -0.2560 0.7161 H 1 UNK 0.0694 12 H3 -2.6150 -4.5113 0.7900 H 1 UNK 0.0428 13 H4 -1.6569 -3.5319 1.8744 H 1 UNK 0.0428 14 H5 -0.8756 -4.6764 0.8100 H 1 UNK 0.0428 15 H6 -2.4729 -2.0433 -1.7491 H 1 UNK 0.0428 16 H7 -3.5772 -2.6040 -0.5165 H 1 UNK 0.0428 17 H8 -2.8044 -3.7510 -1.5843 H 1 UNK 0.0428 @BOND 1 3 4 ar 2 3 2 ar 3 8 6 1 4 4 5 ar 5 2 6 1 6 2 1 ar 7 6 7 1 8 5 1 ar 9 3 9 1 10 4 10 1 11 5 11 1 12 7 12 1 13 7 13 1 14 7 14 1 15 8 15 1 16 8 16 1 17 8 17 1 @MOLECULE FDBF00660 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 S 0.4260 -1.7160 1.2150 S.2 1 UNK -0.1051 2 C -0.4620 -2.1310 -0.1890 C.ar 1 UNK -0.0243 3 C1 0.0690 -1.5590 -1.3240 C.ar 1 UNK -0.0547 4 C2 1.2190 -0.7690 -1.0370 C.ar 1 UNK -0.0547 5 C3 1.5240 -0.7680 0.3060 C.ar 1 UNK -0.0243 6 H -1.2966 -2.7380 -0.1853 H 1 UNK 0.0693 7 H1 -0.3206 -1.6877 -2.2710 H 1 UNK 0.0623 8 H2 1.7601 -0.2575 -1.7515 H 1 UNK 0.0623 9 H3 2.3207 -0.2560 0.7161 H 1 UNK 0.0693 @BOND 1 1 2 ar 2 1 5 ar 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 2 6 1 7 3 7 1 8 4 8 1 9 5 9 1 @MOLECULE FDBF00661 20 21 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 0.2809 3 N -5.3670 2.7450 -0.3360 N.ar 1 UNK -0.1958 4 C1 -6.3230 2.2810 0.4150 C.ar 1 UNK 0.1083 5 N1 -6.4890 0.9690 0.7910 N.ar 1 UNK -0.3430 6 C2 -5.5670 0.0160 0.3520 C.ar 1 UNK 0.0530 7 C3 -4.5020 0.4290 -0.4610 C.ar 1 UNK 0.0645 8 C4 -3.5590 -0.4930 -0.9220 C.ar 1 UNK -0.0474 9 C5 -3.6810 -1.8370 -0.5670 C.ar 1 UNK -0.0609 10 C6 -4.7390 -2.2550 0.2420 C.ar 1 UNK -0.0598 11 C7 -5.6800 -1.3320 0.7010 C.ar 1 UNK -0.0376 12 C8 -7.3520 3.2620 0.9230 C.3 1 UNK -0.0063 13 H -7.2468 0.7050 1.3614 H 1 UNK 0.1670 14 H1 -2.7779 -0.1824 -1.5207 H 1 UNK 0.0626 15 H2 -2.9876 -2.5234 -0.9033 H 1 UNK 0.0618 16 H3 -4.8257 -3.2500 0.5016 H 1 UNK 0.0618 17 H4 -6.4603 -1.6458 1.2990 H 1 UNK 0.0638 18 H5 -7.1166 4.2428 0.5658 H 1 UNK 0.0307 19 H6 -7.3475 3.2615 1.9930 H 1 UNK 0.0307 20 H7 -8.3211 2.9770 0.5703 H 1 UNK 0.0307 @BOND 1 1 2 2 2 2 3 ar 3 2 7 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 10 ar 13 10 11 ar 14 5 13 1 15 8 14 1 16 9 15 1 17 10 16 1 18 11 17 1 19 12 18 1 20 12 19 1 21 12 20 1 @MOLECULE FDBF00662 44 47 0 0 0 SMALL GASTEIGER @ATOM 1 O -6.1970 0.2050 0.9360 O.2 1 UNK -0.2927 2 C -5.0660 -0.0210 0.5130 C.2 1 UNK 0.1561 3 C1 -4.5050 -1.4170 0.4410 C.3 1 UNK 0.0104 4 C2 -3.0040 -1.3870 0.6720 C.3 1 UNK -0.0390 5 C3 -2.2720 -0.4770 -0.3450 C.3 1 UNK -0.0124 6 C4 -0.7680 -0.3280 0.0690 C.3 1 UNK -0.0105 7 C5 -0.0460 0.8460 -0.6750 C.3 1 UNK -0.0305 8 C6 1.3650 1.0100 -0.0820 C.3 1 UNK -0.0321 9 C7 2.2350 -0.2640 -0.2180 C.3 1 UNK -0.0082 10 C8 3.5780 0.2490 0.3830 C.3 1 UNK 0.0586 11 C9 3.6960 1.6810 -0.2020 C.3 1 UNK -0.0263 12 C10 2.2720 2.1170 -0.6110 C.3 1 UNK -0.0473 13 C11 1.5230 -1.4150 0.5240 C.3 1 UNK -0.0263 14 C12 0.1130 -1.5870 -0.0330 C.2 1 UNK -0.0723 15 C13 -0.2320 -2.7500 -0.6090 C.2 1 UNK -0.0991 16 C14 -0.8470 2.1470 -0.5580 C.3 1 UNK -0.0457 17 C15 -2.2370 1.9720 -1.1470 C.3 1 UNK -0.0308 18 C16 -2.9890 0.8640 -0.4610 C.2 1 UNK -0.0626 19 C17 -4.2430 1.0830 -0.0300 C.2 1 UNK -0.0197 20 O1 4.6910 -0.5280 -0.0390 O.3 1 UNK -0.3915 21 H -4.7065 -1.8303 -0.5252 H 1 UNK 0.0345 22 H1 -4.9644 -2.0193 1.1967 H 1 UNK 0.0345 23 H2 -2.6217 -2.3822 0.5809 H 1 UNK 0.0275 24 H3 -2.8308 -0.9905 1.6506 H 1 UNK 0.0275 25 H4 -2.2915 -0.9223 -1.3177 H 1 UNK 0.0352 26 H5 -0.8630 -0.1166 1.1136 H 1 UNK 0.0354 27 H6 0.0287 0.6167 -1.7175 H 1 UNK 0.0310 28 H7 1.0730 1.2582 0.9170 H 1 UNK 0.0307 29 H8 2.3993 -0.6781 -1.1909 H 1 UNK 0.0331 30 H9 3.5809 0.2014 1.4519 H 1 UNK 0.0596 31 H10 4.3395 1.6774 -1.0568 H 1 UNK 0.0290 32 H11 4.1115 2.3556 0.5172 H 1 UNK 0.0290 33 H12 2.0215 3.0565 -0.1644 H 1 UNK 0.0269 34 H13 2.1759 2.2504 -1.6683 H 1 UNK 0.0269 35 H14 1.4682 -1.1860 1.5678 H 1 UNK 0.0314 36 H15 2.0734 -2.3220 0.3851 H 1 UNK 0.0314 37 H16 -1.1834 -2.8756 -0.9886 H 1 UNK 0.0534 38 H17 0.4543 -3.5182 -0.6721 H 1 UNK 0.0534 39 H18 -0.3358 2.9239 -1.0871 H 1 UNK 0.0271 40 H19 -0.9397 2.4040 0.4765 H 1 UNK 0.0271 41 H20 -2.1473 1.7395 -2.1876 H 1 UNK 0.0310 42 H21 -2.7792 2.8838 -1.0068 H 1 UNK 0.0310 43 H22 -4.6380 2.0352 -0.0784 H 1 UNK 0.0652 44 H23 4.7407 -0.5222 -1.0077 H 1 UNK 0.2098 @BOND 1 1 2 2 2 2 3 1 3 2 19 1 4 3 4 1 5 4 5 1 6 5 6 1 7 5 18 1 8 6 7 1 9 6 14 1 10 7 8 1 11 7 16 1 12 8 9 1 13 8 12 1 14 9 10 1 15 9 13 1 16 10 20 1 17 10 11 1 18 11 12 1 19 13 14 1 20 14 15 2 21 16 17 1 22 17 18 1 23 18 19 2 24 3 21 1 25 3 22 1 26 4 23 1 27 4 24 1 28 5 25 1 29 6 26 1 30 7 27 1 31 8 28 1 32 9 29 1 33 10 30 1 34 11 31 1 35 11 32 1 36 12 33 1 37 12 34 1 38 13 35 1 39 13 36 1 40 15 37 1 41 15 38 1 42 16 39 1 43 16 40 1 44 17 41 1 45 17 42 1 46 19 43 1 47 20 44 1 @MOLECULE FDBF00663 21 21 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.4850 1.4810 0.0920 C.3 1 UNK -0.0431 2 N -2.5970 0.0440 -0.1880 N.4 1 UNK 0.2331 3 C1 -1.4710 -0.7190 0.3830 C.3 1 UNK -0.0322 4 C2 -1.6130 -2.2270 0.1330 C.3 1 UNK -0.0123 5 C3 -2.9480 -2.7570 0.6370 C.3 1 UNK -0.0434 6 C4 -4.0880 -1.9340 0.0560 C.3 1 UNK -0.0123 7 C5 -3.8860 -0.4450 0.3340 C.3 1 UNK -0.0322 8 H -3.3192 1.9944 -0.3387 H 1 UNK 0.0777 9 H1 -1.5773 1.8572 -0.3316 H 1 UNK 0.0777 10 H2 -2.4769 1.6386 1.1503 H 1 UNK 0.0777 11 H3 -2.5593 -0.0965 -1.1976 H 1 UNK 0.2030 12 H4 -1.4360 -0.5455 1.4383 H 1 UNK 0.0814 13 H5 -0.5720 -0.3881 -0.0936 H 1 UNK 0.0814 14 H6 -0.8225 -2.7388 0.6409 H 1 UNK 0.0317 15 H7 -1.5632 -2.3967 -0.9223 H 1 UNK 0.0317 16 H8 -3.0597 -3.7781 0.3373 H 1 UNK 0.0269 17 H9 -2.9730 -2.6870 1.7044 H 1 UNK 0.0269 18 H10 -4.1284 -2.0901 -1.0018 H 1 UNK 0.0317 19 H11 -5.0023 -2.2456 0.5163 H 1 UNK 0.0317 20 H12 -4.6778 0.1039 -0.1314 H 1 UNK 0.0814 21 H13 -3.8884 -0.3034 1.3946 H 1 UNK 0.0814 @BOND 1 2 1 1 2 2 7 1 3 2 3 1 4 6 7 1 5 6 5 1 6 4 3 1 7 4 5 1 8 1 8 1 9 1 9 1 10 1 10 1 11 2 11 1 12 3 12 1 13 3 13 1 14 4 14 1 15 4 15 1 16 5 16 1 17 5 17 1 18 6 18 1 19 6 19 1 20 7 20 1 21 7 21 1 @MOLECULE FDBF00665 25 25 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.4850 1.4810 0.0920 C.3 1 UNK -0.0424 2 N -2.5970 0.0440 -0.1880 N.4 1 UNK 0.2418 3 C1 -1.4710 -0.7190 0.3830 C.3 1 UNK 0.0562 4 C2 -1.6130 -2.2270 0.1330 C.3 1 UNK -0.0008 5 C3 -2.9480 -2.7570 0.6370 C.3 1 UNK -0.0427 6 C4 -4.0880 -1.9340 0.0560 C.3 1 UNK -0.0123 7 C5 -3.8860 -0.4450 0.3340 C.3 1 UNK -0.0314 8 O -0.2190 0.1350 -1.4440 O.2 1 UNK -0.2698 9 C6 -0.2060 -0.2750 -0.2880 C.2 1 UNK 0.2588 10 N1 0.8840 -0.4060 0.5630 N.am 1 UNK -0.3247 11 H -3.3192 1.9944 -0.3387 H 1 UNK 0.0778 12 H1 -1.5773 1.8572 -0.3316 H 1 UNK 0.0778 13 H2 -2.4769 1.6386 1.1503 H 1 UNK 0.0778 14 H3 -2.5593 -0.0965 -1.1976 H 1 UNK 0.2038 15 H4 -1.4583 -0.5404 1.4379 H 1 UNK 0.0950 16 H5 -0.8225 -2.7388 0.6409 H 1 UNK 0.0325 17 H6 -1.5632 -2.3967 -0.9223 H 1 UNK 0.0325 18 H7 -3.0597 -3.7781 0.3373 H 1 UNK 0.0269 19 H8 -2.9730 -2.6870 1.7044 H 1 UNK 0.0269 20 H9 -4.1284 -2.0901 -1.0018 H 1 UNK 0.0317 21 H10 -5.0023 -2.2456 0.5163 H 1 UNK 0.0317 22 H11 -4.6778 0.1039 -0.1314 H 1 UNK 0.0814 23 H12 -3.8884 -0.3034 1.3946 H 1 UNK 0.0814 24 H13 1.7832 -0.1507 0.2540 H 1 UNK 0.1451 25 H14 0.7573 -0.7541 1.4752 H 1 UNK 0.1451 @BOND 1 8 9 2 2 9 3 1 3 9 10 am 4 2 1 1 5 2 7 1 6 2 3 1 7 6 7 1 8 6 5 1 9 4 3 1 10 4 5 1 11 1 11 1 12 1 12 1 13 1 13 1 14 2 14 1 15 3 15 1 16 4 16 1 17 4 17 1 18 5 18 1 19 5 19 1 20 6 20 1 21 6 21 1 22 7 22 1 23 7 23 1 24 10 24 1 25 10 25 1 @MOLECULE FDBF00666 27 27 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.6040 2.2470 -0.6090 C.3 1 UNK -0.0153 2 C1 -3.4970 3.7420 -0.3520 C.3 1 UNK -0.0605 3 C2 -2.4850 1.4810 0.0920 C.3 1 UNK -0.0322 4 N -2.5970 0.0440 -0.1880 N.4 1 UNK 0.2352 5 C3 -1.4710 -0.7190 0.3830 C.3 1 UNK -0.0319 6 C4 -1.6130 -2.2270 0.1330 C.3 1 UNK -0.0123 7 C5 -2.9480 -2.7570 0.6370 C.3 1 UNK -0.0434 8 C6 -4.0880 -1.9340 0.0560 C.3 1 UNK -0.0123 9 C7 -3.8860 -0.4450 0.3340 C.3 1 UNK -0.0319 10 H -3.5411 2.0692 -1.6623 H 1 UNK 0.0314 11 H1 -4.5409 1.9045 -0.2220 H 1 UNK 0.0314 12 H2 -2.5647 4.1035 -0.7328 H 1 UNK 0.0232 13 H3 -3.5484 3.9275 0.7005 H 1 UNK 0.0232 14 H4 -4.3026 4.2468 -0.8429 H 1 UNK 0.0232 15 H5 -2.5552 1.6413 1.1476 H 1 UNK 0.0814 16 H6 -1.5421 1.8335 -0.2708 H 1 UNK 0.0814 17 H7 -2.5593 -0.0965 -1.1976 H 1 UNK 0.2033 18 H8 -1.4360 -0.5455 1.4383 H 1 UNK 0.0814 19 H9 -0.5720 -0.3881 -0.0936 H 1 UNK 0.0814 20 H10 -0.8225 -2.7388 0.6409 H 1 UNK 0.0317 21 H11 -1.5632 -2.3967 -0.9223 H 1 UNK 0.0317 22 H12 -3.0597 -3.7781 0.3373 H 1 UNK 0.0269 23 H13 -2.9730 -2.6870 1.7044 H 1 UNK 0.0269 24 H14 -4.1284 -2.0901 -1.0018 H 1 UNK 0.0317 25 H15 -5.0023 -2.2456 0.5163 H 1 UNK 0.0317 26 H16 -4.6778 0.1039 -0.1314 H 1 UNK 0.0814 27 H17 -3.8884 -0.3034 1.3946 H 1 UNK 0.0814 @BOND 1 1 2 1 2 1 3 1 3 4 3 1 4 4 9 1 5 4 5 1 6 8 9 1 7 8 7 1 8 6 5 1 9 6 7 1 10 1 10 1 11 1 11 1 12 2 12 1 13 2 13 1 14 2 14 1 15 3 15 1 16 3 16 1 17 4 17 1 18 5 18 1 19 5 19 1 20 6 20 1 21 6 21 1 22 7 22 1 23 7 23 1 24 8 24 1 25 8 25 1 26 9 26 1 27 9 27 1 @MOLECULE FDBF00668 41 42 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.2350 -0.0900 0.2860 C.ar 1 UNK 0.0394 2 C1 3.0660 -1.0620 -0.2530 C.ar 1 UNK -0.0290 3 C2 4.3980 -0.7500 -0.5250 C.ar 1 UNK -0.0571 4 C3 4.8850 0.5290 -0.2560 C.ar 1 UNK -0.0611 5 C4 4.0390 1.4970 0.2860 C.ar 1 UNK -0.0571 6 C5 2.7070 1.1860 0.5580 C.ar 1 UNK -0.0290 7 C6 2.5750 -2.4410 -0.5510 C.3 1 UNK -0.0379 8 C7 1.8250 2.2440 1.1380 C.3 1 UNK -0.0379 9 C8 -2.4850 1.4810 0.0920 C.3 1 UNK -0.0424 10 N -2.5970 0.0440 -0.1880 N.4 1 UNK 0.2418 11 C9 -1.4710 -0.7190 0.3830 C.3 1 UNK 0.0567 12 C10 -1.6130 -2.2270 0.1330 C.3 1 UNK -0.0008 13 C11 -2.9480 -2.7570 0.6370 C.3 1 UNK -0.0427 14 C12 -4.0880 -1.9340 0.0560 C.3 1 UNK -0.0123 15 C13 -3.8860 -0.4450 0.3340 C.3 1 UNK -0.0314 16 O -0.2190 0.1350 -1.4440 O.2 1 UNK -0.2693 17 C14 -0.2060 -0.2750 -0.2880 C.2 1 UNK 0.2655 18 N1 0.8840 -0.4060 0.5630 N.am 1 UNK -0.2804 19 H 5.0238 -1.4662 -0.9257 H 1 UNK 0.0621 20 H1 5.8706 0.7592 -0.4578 H 1 UNK 0.0618 21 H2 4.3990 2.4434 0.4857 H 1 UNK 0.0621 22 H3 3.3744 -3.0240 -0.9584 H 1 UNK 0.0278 23 H4 1.7745 -2.3893 -1.2591 H 1 UNK 0.0278 24 H5 2.2244 -2.8975 0.3510 H 1 UNK 0.0278 25 H6 2.3867 3.1456 1.2667 H 1 UNK 0.0278 26 H7 1.4525 1.9174 2.0864 H 1 UNK 0.0278 27 H8 1.0043 2.4265 0.4762 H 1 UNK 0.0278 28 H9 -3.3192 1.9944 -0.3387 H 1 UNK 0.0778 29 H10 -1.5773 1.8572 -0.3316 H 1 UNK 0.0778 30 H11 -2.4769 1.6386 1.1503 H 1 UNK 0.0778 31 H12 -2.5593 -0.0965 -1.1976 H 1 UNK 0.2038 32 H13 -1.4583 -0.5404 1.4379 H 1 UNK 0.0950 33 H14 -0.8225 -2.7388 0.6409 H 1 UNK 0.0325 34 H15 -1.5632 -2.3967 -0.9223 H 1 UNK 0.0325 35 H16 -3.0597 -3.7781 0.3373 H 1 UNK 0.0269 36 H17 -2.9730 -2.6870 1.7044 H 1 UNK 0.0269 37 H18 -4.1284 -2.0901 -1.0018 H 1 UNK 0.0317 38 H19 -5.0023 -2.2456 0.5163 H 1 UNK 0.0317 39 H20 -4.6778 0.1039 -0.1314 H 1 UNK 0.0814 40 H21 -3.8884 -0.3034 1.3946 H 1 UNK 0.0814 41 H22 0.6947 -0.7593 1.4622 H 1 UNK 0.1550 @BOND 1 16 17 2 2 7 2 1 3 3 4 ar 4 3 2 ar 5 17 11 1 6 17 18 am 7 4 5 ar 8 2 1 ar 9 10 9 1 10 10 15 1 11 10 11 1 12 14 15 1 13 14 13 1 14 12 11 1 15 12 13 1 16 5 6 ar 17 1 6 ar 18 1 18 1 19 6 8 1 20 3 19 1 21 4 20 1 22 5 21 1 23 7 22 1 24 7 23 1 25 7 24 1 26 8 25 1 27 8 26 1 28 8 27 1 29 9 28 1 30 9 29 1 31 9 30 1 32 10 31 1 33 11 32 1 34 12 33 1 35 12 34 1 36 13 35 1 37 13 36 1 38 14 37 1 39 14 38 1 40 15 39 1 41 15 40 1 42 18 41 1 @MOLECULE FDBF00669 31 31 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.6040 2.2470 -0.6090 C.3 1 UNK -0.0153 2 C1 -3.4970 3.7420 -0.3520 C.3 1 UNK -0.0605 3 C2 -2.4850 1.4810 0.0920 C.3 1 UNK -0.0314 4 N -2.5970 0.0440 -0.1880 N.4 1 UNK 0.2439 5 C3 -1.4710 -0.7190 0.3830 C.3 1 UNK 0.0564 6 C4 -1.6130 -2.2270 0.1330 C.3 1 UNK -0.0008 7 C5 -2.9480 -2.7570 0.6370 C.3 1 UNK -0.0427 8 C6 -4.0880 -1.9340 0.0560 C.3 1 UNK -0.0123 9 C7 -3.8860 -0.4450 0.3340 C.3 1 UNK -0.0312 10 O -0.2190 0.1350 -1.4440 O.2 1 UNK -0.2698 11 C8 -0.2060 -0.2750 -0.2880 C.2 1 UNK 0.2588 12 N1 0.8840 -0.4060 0.5630 N.am 1 UNK -0.3247 13 H -3.5411 2.0692 -1.6623 H 1 UNK 0.0314 14 H1 -4.5409 1.9045 -0.2220 H 1 UNK 0.0314 15 H2 -2.5647 4.1035 -0.7328 H 1 UNK 0.0232 16 H3 -3.5484 3.9275 0.7005 H 1 UNK 0.0232 17 H4 -4.3026 4.2468 -0.8429 H 1 UNK 0.0232 18 H5 -2.5552 1.6413 1.1476 H 1 UNK 0.0814 19 H6 -1.5421 1.8335 -0.2708 H 1 UNK 0.0814 20 H7 -2.5593 -0.0965 -1.1976 H 1 UNK 0.2041 21 H8 -1.4583 -0.5404 1.4379 H 1 UNK 0.0950 22 H9 -0.8225 -2.7388 0.6409 H 1 UNK 0.0325 23 H10 -1.5632 -2.3967 -0.9223 H 1 UNK 0.0325 24 H11 -3.0597 -3.7781 0.3373 H 1 UNK 0.0269 25 H12 -2.9730 -2.6870 1.7044 H 1 UNK 0.0269 26 H13 -4.1284 -2.0901 -1.0018 H 1 UNK 0.0317 27 H14 -5.0023 -2.2456 0.5163 H 1 UNK 0.0317 28 H15 -4.6778 0.1039 -0.1314 H 1 UNK 0.0815 29 H16 -3.8884 -0.3034 1.3946 H 1 UNK 0.0815 30 H17 1.7832 -0.1507 0.2540 H 1 UNK 0.1451 31 H18 0.7573 -0.7541 1.4752 H 1 UNK 0.1451 @BOND 1 10 11 2 2 1 2 1 3 1 3 1 4 11 5 1 5 11 12 am 6 4 3 1 7 4 9 1 8 4 5 1 9 8 9 1 10 8 7 1 11 6 5 1 12 6 7 1 13 1 13 1 14 1 14 1 15 2 15 1 16 2 16 1 17 2 17 1 18 3 18 1 19 3 19 1 20 4 20 1 21 5 21 1 22 6 22 1 23 6 23 1 24 7 24 1 25 7 25 1 26 8 26 1 27 8 27 1 28 9 28 1 29 9 29 1 30 12 30 1 31 12 31 1 @MOLECULE FDBF00670 18 18 0 0 0 SMALL GASTEIGER @ATOM 1 N -2.5970 0.0440 -0.1880 N.4 1 UNK 0.2270 2 C -1.4710 -0.7190 0.3830 C.3 1 UNK -0.0337 3 C1 -1.6130 -2.2270 0.1330 C.3 1 UNK -0.0124 4 C2 -2.9480 -2.7570 0.6370 C.3 1 UNK -0.0434 5 C3 -4.0880 -1.9340 0.0560 C.3 1 UNK -0.0124 6 C4 -3.8860 -0.4450 0.3340 C.3 1 UNK -0.0337 7 H -2.5881 -0.0577 -1.2029 H 1 UNK 0.2013 8 H1 -2.4913 1.0240 0.0742 H 1 UNK 0.2013 9 H2 -1.4360 -0.5455 1.4383 H 1 UNK 0.0814 10 H3 -0.5720 -0.3881 -0.0936 H 1 UNK 0.0814 11 H4 -0.8225 -2.7388 0.6409 H 1 UNK 0.0317 12 H5 -1.5632 -2.3967 -0.9223 H 1 UNK 0.0317 13 H6 -2.9739 -2.6938 1.7048 H 1 UNK 0.0269 14 H7 -3.0592 -3.7762 0.3307 H 1 UNK 0.0269 15 H8 -5.0092 -2.2507 0.4987 H 1 UNK 0.0317 16 H9 -4.1103 -2.0829 -1.0034 H 1 UNK 0.0317 17 H10 -4.6778 0.1039 -0.1314 H 1 UNK 0.0814 18 H11 -3.8884 -0.3034 1.3946 H 1 UNK 0.0814 @BOND 1 1 2 1 2 1 6 1 3 2 3 1 4 3 4 1 5 4 5 1 6 5 6 1 7 1 7 1 8 1 8 1 9 2 9 1 10 2 10 1 11 3 11 1 12 3 12 1 13 4 13 1 14 4 14 1 15 5 15 1 16 5 16 1 17 6 17 1 18 6 18 1 @MOLECULE FDBF00671 24 24 0 0 0 SMALL GASTEIGER @ATOM 1 N -2.3130 0.5420 0.1260 N.4 1 UNK 0.2350 2 C -1.0690 1.1380 -0.3930 C.3 1 UNK -0.0319 3 C1 -0.9730 2.6360 -0.0730 C.3 1 UNK -0.0123 4 C2 -2.1940 3.3970 -0.5710 C.3 1 UNK -0.0434 5 C3 -3.4640 2.7430 -0.0450 C.3 1 UNK -0.0123 6 C4 -3.4960 1.2540 -0.3900 C.3 1 UNK -0.0319 7 C5 -2.4270 -0.8810 -0.2200 C.3 1 UNK -0.0348 8 C6 -3.7060 -1.4710 0.3710 C.3 1 UNK -0.0245 9 H -2.2739 0.6301 1.1414 H 1 UNK 0.2033 10 H1 -0.2343 0.6358 0.0497 H 1 UNK 0.0814 11 H2 -1.0675 1.0262 -1.4571 H 1 UNK 0.0814 12 H3 -0.8955 2.7600 0.9870 H 1 UNK 0.0317 13 H4 -0.1099 3.0286 -0.5688 H 1 UNK 0.0317 14 H5 -2.2065 3.3861 -1.6409 H 1 UNK 0.0269 15 H6 -2.1467 4.4065 -0.2194 H 1 UNK 0.0269 16 H7 -4.3130 3.2227 -0.4855 H 1 UNK 0.0317 17 H8 -3.4856 2.8471 1.0197 H 1 UNK 0.0317 18 H9 -3.5269 1.1466 -1.4541 H 1 UNK 0.0814 19 H10 -4.3641 0.8274 0.0675 H 1 UNK 0.0814 20 H11 -1.5819 -1.4079 0.1712 H 1 UNK 0.0812 21 H12 -2.4594 -0.9781 -1.2851 H 1 UNK 0.0812 22 H13 -3.6823 -1.3782 1.4367 H 1 UNK 0.0281 23 H14 -3.7782 -2.5048 0.1045 H 1 UNK 0.0281 24 H15 -4.5534 -0.9433 -0.0142 H 1 UNK 0.0281 @BOND 1 4 3 1 2 4 5 1 3 2 3 1 4 2 1 1 5 6 5 1 6 6 1 1 7 7 1 1 8 7 8 1 9 1 9 1 10 2 10 1 11 2 11 1 12 3 12 1 13 3 13 1 14 4 14 1 15 4 15 1 16 5 16 1 17 5 17 1 18 6 18 1 19 6 19 1 20 7 20 1 21 7 21 1 22 8 22 1 23 8 23 1 24 8 24 1 @MOLECULE FDBF00672 28 28 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.0080 0.0140 1.4090 O.2 1 UNK -0.2698 2 C 0.0940 0.4670 0.2740 C.2 1 UNK 0.2588 3 N 1.2100 0.4590 -0.5540 N.am 1 UNK -0.3247 4 N1 -2.3130 0.5420 0.1260 N.4 1 UNK 0.2437 5 C1 -1.0690 1.1380 -0.3930 C.3 1 UNK 0.0564 6 C2 -0.9730 2.6360 -0.0730 C.3 1 UNK -0.0008 7 C3 -2.1940 3.3970 -0.5710 C.3 1 UNK -0.0427 8 C4 -3.4640 2.7430 -0.0450 C.3 1 UNK -0.0123 9 C5 -3.4960 1.2540 -0.3900 C.3 1 UNK -0.0312 10 C6 -2.4270 -0.8810 -0.2200 C.3 1 UNK -0.0341 11 C7 -3.7060 -1.4710 0.3710 C.3 1 UNK -0.0244 12 H 1.1597 0.8599 -1.4518 H 1 UNK 0.1451 13 H1 2.0509 0.0525 -0.2428 H 1 UNK 0.1451 14 H2 -2.2739 0.6301 1.1414 H 1 UNK 0.2041 15 H3 -1.0629 1.0070 -1.4549 H 1 UNK 0.0950 16 H4 -0.8955 2.7600 0.9870 H 1 UNK 0.0325 17 H5 -0.1099 3.0286 -0.5688 H 1 UNK 0.0325 18 H6 -2.2065 3.3861 -1.6409 H 1 UNK 0.0269 19 H7 -2.1467 4.4065 -0.2194 H 1 UNK 0.0269 20 H8 -4.3130 3.2227 -0.4855 H 1 UNK 0.0317 21 H9 -3.4856 2.8471 1.0197 H 1 UNK 0.0317 22 H10 -3.5269 1.1466 -1.4541 H 1 UNK 0.0815 23 H11 -4.3641 0.8274 0.0675 H 1 UNK 0.0815 24 H12 -1.5819 -1.4079 0.1712 H 1 UNK 0.0812 25 H13 -2.4594 -0.9781 -1.2851 H 1 UNK 0.0812 26 H14 -3.6823 -1.3782 1.4367 H 1 UNK 0.0281 27 H15 -3.7782 -2.5048 0.1045 H 1 UNK 0.0281 28 H16 -4.5534 -0.9433 -0.0142 H 1 UNK 0.0281 @BOND 1 7 6 1 2 7 8 1 3 3 2 am 4 5 6 1 5 5 4 1 6 5 2 1 7 9 8 1 8 9 4 1 9 10 4 1 10 10 11 1 11 2 1 2 12 3 12 1 13 3 13 1 14 4 14 1 15 5 15 1 16 6 16 1 17 6 17 1 18 7 18 1 19 7 19 1 20 8 20 1 21 8 21 1 22 9 22 1 23 9 23 1 24 10 24 1 25 10 25 1 26 11 26 1 27 11 27 1 28 11 28 1 @MOLECULE FDBF00673 30 30 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.8540 -2.9480 0.0050 C.3 1 UNK -0.0511 2 C1 -5.1070 -3.5510 0.6190 C.3 1 UNK -0.0651 3 N -2.3130 0.5420 0.1260 N.4 1 UNK 0.2352 4 C2 -1.0690 1.1380 -0.3930 C.3 1 UNK -0.0319 5 C3 -0.9730 2.6360 -0.0730 C.3 1 UNK -0.0123 6 C4 -2.1940 3.3970 -0.5710 C.3 1 UNK -0.0434 7 C5 -3.4640 2.7430 -0.0450 C.3 1 UNK -0.0123 8 C6 -3.4960 1.2540 -0.3900 C.3 1 UNK -0.0319 9 C7 -2.4270 -0.8810 -0.2200 C.3 1 UNK -0.0319 10 C8 -3.7060 -1.4710 0.3710 C.3 1 UNK -0.0128 11 H -2.9992 -3.4825 0.3636 H 1 UNK 0.0264 12 H1 -3.9316 -3.0240 -1.0595 H 1 UNK 0.0264 13 H2 -5.0490 -3.4847 1.6854 H 1 UNK 0.0230 14 H3 -5.1874 -4.5779 0.3293 H 1 UNK 0.0230 15 H4 -5.9665 -3.0149 0.2745 H 1 UNK 0.0230 16 H5 -2.2739 0.6301 1.1414 H 1 UNK 0.2033 17 H6 -0.2343 0.6358 0.0497 H 1 UNK 0.0814 18 H7 -1.0675 1.0262 -1.4571 H 1 UNK 0.0814 19 H8 -0.8955 2.7600 0.9870 H 1 UNK 0.0317 20 H9 -0.1099 3.0286 -0.5688 H 1 UNK 0.0317 21 H10 -2.2065 3.3861 -1.6409 H 1 UNK 0.0269 22 H11 -2.1467 4.4065 -0.2194 H 1 UNK 0.0269 23 H12 -4.3130 3.2227 -0.4855 H 1 UNK 0.0317 24 H13 -3.4856 2.8471 1.0197 H 1 UNK 0.0317 25 H14 -3.5269 1.1466 -1.4541 H 1 UNK 0.0814 26 H15 -4.3641 0.8274 0.0675 H 1 UNK 0.0814 27 H16 -1.5819 -1.4079 0.1712 H 1 UNK 0.0814 28 H17 -2.4594 -0.9781 -1.2851 H 1 UNK 0.0814 29 H18 -4.5478 -0.9311 -0.0096 H 1 UNK 0.0317 30 H19 -3.6559 -1.3894 1.4367 H 1 UNK 0.0317 @BOND 1 6 5 1 2 6 7 1 3 4 5 1 4 4 3 1 5 8 7 1 6 8 3 1 7 9 3 1 8 9 10 1 9 1 10 1 10 1 2 1 11 1 11 1 12 1 12 1 13 2 13 1 14 2 14 1 15 2 15 1 16 3 16 1 17 4 17 1 18 4 18 1 19 5 19 1 20 5 20 1 21 6 21 1 22 6 22 1 23 7 23 1 24 7 24 1 25 8 25 1 26 8 26 1 27 9 27 1 28 9 28 1 29 10 29 1 30 10 30 1 @MOLECULE FDBF00674 30 31 0 0 0 SMALL GASTEIGER @ATOM 1 N -0.2160 1.1100 -0.2360 N.4 1 UNK 0.2292 2 C -0.5990 0.0520 0.7060 C.3 1 UNK -0.0175 3 C1 -2.0560 0.2090 1.1470 C.3 1 UNK 0.0524 4 N1 -2.9420 0.2850 -0.0190 N.pl3 1 UNK -0.3196 5 C2 -2.5430 1.2430 -1.0580 C.3 1 UNK 0.0524 6 C3 -1.0710 1.0510 -1.4280 C.3 1 UNK -0.0175 7 C4 -4.3040 -0.0010 0.1240 C.ar 1 UNK 0.0330 8 C5 -4.9240 -1.0470 -0.5910 C.ar 1 UNK -0.0294 9 C6 -6.2840 -1.3170 -0.4360 C.ar 1 UNK -0.0571 10 C7 -7.0520 -0.5480 0.4380 C.ar 1 UNK -0.0614 11 C8 -6.4620 0.4910 1.1570 C.ar 1 UNK -0.0600 12 C9 -5.1020 0.7610 1.0010 C.ar 1 UNK -0.0404 13 C10 -4.1250 -1.8870 -1.5340 C.3 1 UNK -0.0380 14 H -0.3249 2.0190 0.2137 H 1 UNK 0.2015 15 H1 0.7565 0.9769 -0.5133 H 1 UNK 0.2015 16 H2 0.0344 0.1043 1.5668 H 1 UNK 0.0829 17 H3 -0.4915 -0.8938 0.2173 H 1 UNK 0.0829 18 H4 -2.3347 -0.6324 1.7464 H 1 UNK 0.0516 19 H5 -2.1503 1.1129 1.7118 H 1 UNK 0.0516 20 H6 -3.1473 1.0909 -1.9278 H 1 UNK 0.0516 21 H7 -2.6786 2.2360 -0.6832 H 1 UNK 0.0516 22 H8 -0.7775 1.8237 -2.1075 H 1 UNK 0.0829 23 H9 -0.9567 0.0888 -1.8818 H 1 UNK 0.0829 24 H10 -6.7216 -2.0855 -0.9679 H 1 UNK 0.0621 25 H11 -8.0579 -0.7481 0.5527 H 1 UNK 0.0618 26 H12 -7.0307 1.0596 1.8038 H 1 UNK 0.0618 27 H13 -4.6731 1.5317 1.5368 H 1 UNK 0.0636 28 H14 -4.7597 -2.6234 -1.9810 H 1 UNK 0.0278 29 H15 -3.3368 -2.3733 -0.9982 H 1 UNK 0.0278 30 H16 -3.7064 -1.2657 -2.2980 H 1 UNK 0.0278 @BOND 1 13 8 1 2 6 5 1 3 6 1 1 4 5 4 1 5 8 9 ar 6 8 7 ar 7 9 10 ar 8 1 2 1 9 4 7 1 10 4 3 1 11 7 12 ar 12 10 11 ar 13 2 3 1 14 12 11 ar 15 1 14 1 16 1 15 1 17 2 16 1 18 2 17 1 19 3 18 1 20 3 19 1 21 5 20 1 22 5 21 1 23 6 22 1 24 6 23 1 25 9 24 1 26 10 25 1 27 11 26 1 28 12 27 1 29 13 28 1 30 13 29 1 31 13 30 1 @MOLECULE FDBF00675 21 22 0 0 0 SMALL GASTEIGER @ATOM 1 N 4.2250 -0.1380 0.2330 N.ar 1 UNK -0.3150 2 C 3.7600 -1.4560 0.6020 C.3 1 UNK 0.0261 3 C1 4.7200 -2.5540 0.1390 C.3 1 UNK -0.0345 4 C2 6.1740 -2.1670 0.4260 C.3 1 UNK -0.0446 5 C3 6.5530 -0.8710 -0.2970 C.3 1 UNK 0.0075 6 C4 5.5030 0.1680 -0.1430 C.ar 1 UNK 0.1335 7 N1 5.5830 1.4650 -0.3610 N.ar 1 UNK -0.1344 8 N2 4.3340 2.0080 -0.1170 N.ar 1 UNK -0.1347 9 C5 3.5340 1.0280 0.2400 C.ar 1 UNK 0.1303 10 C6 2.1000 1.1350 0.6140 C.3 1 UNK -0.0044 11 H 3.6682 -1.5041 1.6670 H 1 UNK 0.0493 12 H1 2.8167 -1.6191 0.1240 H 1 UNK 0.0493 13 H2 4.4903 -3.4614 0.6575 H 1 UNK 0.0282 14 H3 4.6039 -2.6863 -0.9164 H 1 UNK 0.0282 15 H4 6.2971 -2.0281 1.4798 H 1 UNK 0.0270 16 H5 6.8103 -2.9515 0.0731 H 1 UNK 0.0270 17 H6 7.4702 -0.5010 0.1114 H 1 UNK 0.0344 18 H7 6.6589 -1.0879 -1.3394 H 1 UNK 0.0344 19 H8 1.7874 2.1557 0.5405 H 1 UNK 0.0308 20 H9 1.9670 0.7928 1.6190 H 1 UNK 0.0308 21 H10 1.5129 0.5336 -0.0482 H 1 UNK 0.0308 @BOND 1 7 6 ar 2 7 8 ar 3 5 6 1 4 5 4 1 5 6 1 ar 6 8 9 ar 7 3 4 1 8 3 2 1 9 1 9 ar 10 1 2 1 11 9 10 1 12 2 11 1 13 2 12 1 14 3 13 1 15 3 14 1 16 4 15 1 17 4 16 1 18 5 17 1 19 5 18 1 20 10 19 1 21 10 20 1 22 10 21 1 @MOLECULE FDBF00676 33 34 0 0 0 SMALL GASTEIGER @ATOM 1 N -0.2160 1.1100 -0.2360 N.4 1 UNK 0.2353 2 C -0.5990 0.0520 0.7060 C.3 1 UNK -0.0160 3 C1 -2.0560 0.2090 1.1470 C.3 1 UNK 0.0525 4 N1 -2.9420 0.2850 -0.0190 N.pl3 1 UNK -0.3196 5 C2 -2.5430 1.2430 -1.0580 C.3 1 UNK 0.0525 6 C3 -1.0710 1.0510 -1.4280 C.3 1 UNK -0.0160 7 C4 1.1930 0.9810 -0.6080 C.3 1 UNK -0.0430 8 C5 -4.3040 -0.0010 0.1240 C.ar 1 UNK 0.0330 9 C6 -4.9240 -1.0470 -0.5910 C.ar 1 UNK -0.0294 10 C7 -6.2840 -1.3170 -0.4360 C.ar 1 UNK -0.0571 11 C8 -7.0520 -0.5480 0.4380 C.ar 1 UNK -0.0614 12 C9 -6.4620 0.4910 1.1570 C.ar 1 UNK -0.0600 13 C10 -5.1020 0.7610 1.0010 C.ar 1 UNK -0.0404 14 C11 -4.1250 -1.8870 -1.5340 C.3 1 UNK -0.0380 15 H -0.3436 2.0153 0.2162 H 1 UNK 0.2032 16 H1 0.0344 0.1043 1.5668 H 1 UNK 0.0830 17 H2 -0.4915 -0.8938 0.2173 H 1 UNK 0.0830 18 H3 -2.3347 -0.6324 1.7464 H 1 UNK 0.0516 19 H4 -2.1503 1.1129 1.7118 H 1 UNK 0.0516 20 H5 -3.1473 1.0909 -1.9278 H 1 UNK 0.0516 21 H6 -2.6786 2.2360 -0.6832 H 1 UNK 0.0516 22 H7 -0.7775 1.8237 -2.1075 H 1 UNK 0.0830 23 H8 -0.9567 0.0888 -1.8818 H 1 UNK 0.0830 24 H9 1.3508 0.0364 -1.0853 H 1 UNK 0.0778 25 H10 1.8009 1.0428 0.2704 H 1 UNK 0.0778 26 H11 1.4578 1.7694 -1.2812 H 1 UNK 0.0778 27 H12 -6.7216 -2.0855 -0.9679 H 1 UNK 0.0621 28 H13 -8.0579 -0.7481 0.5527 H 1 UNK 0.0618 29 H14 -7.0307 1.0596 1.8038 H 1 UNK 0.0618 30 H15 -4.6731 1.5317 1.5368 H 1 UNK 0.0636 31 H16 -4.7597 -2.6234 -1.9810 H 1 UNK 0.0278 32 H17 -3.3368 -2.3733 -0.9982 H 1 UNK 0.0278 33 H18 -3.7064 -1.2657 -2.2980 H 1 UNK 0.0278 @BOND 1 14 9 1 2 6 5 1 3 6 1 1 4 5 4 1 5 7 1 1 6 9 10 ar 7 9 8 ar 8 10 11 ar 9 1 2 1 10 4 8 1 11 4 3 1 12 8 13 ar 13 11 12 ar 14 2 3 1 15 13 12 ar 16 1 15 1 17 2 16 1 18 2 17 1 19 3 18 1 20 3 19 1 21 5 20 1 22 5 21 1 23 6 22 1 24 6 23 1 25 7 24 1 26 7 25 1 27 7 26 1 28 10 27 1 29 11 28 1 30 12 29 1 31 13 30 1 32 14 31 1 33 14 32 1 34 14 33 1 @MOLECULE FDBF00677 24 25 0 0 0 SMALL GASTEIGER @ATOM 1 N 4.2250 -0.1380 0.2330 N.ar 1 UNK -0.3148 2 C 3.7600 -1.4560 0.6020 C.3 1 UNK 0.0261 3 C1 4.7200 -2.5540 0.1390 C.3 1 UNK -0.0345 4 C2 6.1740 -2.1670 0.4260 C.3 1 UNK -0.0446 5 C3 6.5530 -0.8710 -0.2970 C.3 1 UNK 0.0075 6 C4 5.5030 0.1680 -0.1430 C.ar 1 UNK 0.1335 7 N1 5.5830 1.4650 -0.3610 N.ar 1 UNK -0.1344 8 N2 4.3340 2.0080 -0.1170 N.ar 1 UNK -0.1344 9 C5 3.5340 1.0280 0.2400 C.ar 1 UNK 0.1332 10 C6 2.1000 1.1350 0.6140 C.3 1 UNK 0.0046 11 C7 1.1930 0.9810 -0.6080 C.3 1 UNK -0.0584 12 H 3.6682 -1.5041 1.6670 H 1 UNK 0.0493 13 H1 2.8167 -1.6191 0.1240 H 1 UNK 0.0493 14 H2 4.4903 -3.4614 0.6575 H 1 UNK 0.0282 15 H3 4.6039 -2.6863 -0.9164 H 1 UNK 0.0282 16 H4 6.2971 -2.0281 1.4798 H 1 UNK 0.0270 17 H5 6.8103 -2.9515 0.0731 H 1 UNK 0.0270 18 H6 7.4702 -0.5010 0.1114 H 1 UNK 0.0344 19 H7 6.6589 -1.0879 -1.3394 H 1 UNK 0.0344 20 H8 1.8660 0.3664 1.3206 H 1 UNK 0.0341 21 H9 1.9333 2.1032 1.0380 H 1 UNK 0.0341 22 H10 1.3459 0.0170 -1.0464 H 1 UNK 0.0234 23 H11 1.4281 1.7400 -1.3246 H 1 UNK 0.0234 24 H12 0.1706 1.0782 -0.3078 H 1 UNK 0.0234 @BOND 1 11 10 1 2 7 6 ar 3 7 8 ar 4 5 6 1 5 5 4 1 6 6 1 ar 7 8 9 ar 8 3 4 1 9 3 2 1 10 1 9 ar 11 1 2 1 12 9 10 1 13 2 12 1 14 2 13 1 15 3 14 1 16 3 15 1 17 4 16 1 18 4 17 1 19 5 18 1 20 5 19 1 21 10 20 1 22 10 21 1 23 11 22 1 24 11 23 1 25 11 24 1 @MOLECULE FDBF00678 36 37 0 0 0 SMALL GASTEIGER @ATOM 1 N -0.2160 1.1100 -0.2360 N.4 1 UNK 0.2373 2 C -0.5990 0.0520 0.7060 C.3 1 UNK -0.0158 3 C1 -2.0560 0.2090 1.1470 C.3 1 UNK 0.0525 4 N1 -2.9420 0.2850 -0.0190 N.pl3 1 UNK -0.3196 5 C2 -2.5430 1.2430 -1.0580 C.3 1 UNK 0.0525 6 C3 -1.0710 1.0510 -1.4280 C.3 1 UNK -0.0158 7 C4 2.1000 1.1350 0.6140 C.3 1 UNK -0.0245 8 C5 1.1930 0.9810 -0.6080 C.3 1 UNK -0.0347 9 C6 -4.3040 -0.0010 0.1240 C.ar 1 UNK 0.0330 10 C7 -4.9240 -1.0470 -0.5910 C.ar 1 UNK -0.0294 11 C8 -6.2840 -1.3170 -0.4360 C.ar 1 UNK -0.0571 12 C9 -7.0520 -0.5480 0.4380 C.ar 1 UNK -0.0614 13 C10 -6.4620 0.4910 1.1570 C.ar 1 UNK -0.0600 14 C11 -5.1020 0.7610 1.0010 C.ar 1 UNK -0.0404 15 C12 -4.1250 -1.8870 -1.5340 C.3 1 UNK -0.0380 16 H -0.3436 2.0153 0.2162 H 1 UNK 0.2034 17 H1 0.0344 0.1043 1.5668 H 1 UNK 0.0830 18 H2 -0.4915 -0.8938 0.2173 H 1 UNK 0.0830 19 H3 -2.3347 -0.6324 1.7464 H 1 UNK 0.0516 20 H4 -2.1503 1.1129 1.7118 H 1 UNK 0.0516 21 H5 -3.1473 1.0909 -1.9278 H 1 UNK 0.0516 22 H6 -2.6786 2.2360 -0.6832 H 1 UNK 0.0516 23 H7 -0.7775 1.8237 -2.1075 H 1 UNK 0.0830 24 H8 -0.9567 0.0888 -1.8818 H 1 UNK 0.0830 25 H9 3.1224 1.0365 0.3140 H 1 UNK 0.0281 26 H10 1.8641 0.3767 1.3311 H 1 UNK 0.0281 27 H11 1.9480 2.0995 1.0517 H 1 UNK 0.0281 28 H12 1.4369 1.7393 -1.3224 H 1 UNK 0.0812 29 H13 1.3471 0.0081 -1.0259 H 1 UNK 0.0812 30 H14 -6.7216 -2.0855 -0.9679 H 1 UNK 0.0621 31 H15 -8.0579 -0.7481 0.5527 H 1 UNK 0.0618 32 H16 -7.0307 1.0596 1.8038 H 1 UNK 0.0618 33 H17 -4.6731 1.5317 1.5368 H 1 UNK 0.0636 34 H18 -4.7597 -2.6234 -1.9810 H 1 UNK 0.0278 35 H19 -3.3368 -2.3733 -0.9982 H 1 UNK 0.0278 36 H20 -3.7064 -1.2657 -2.2980 H 1 UNK 0.0278 @BOND 1 15 10 1 2 6 5 1 3 6 1 1 4 5 4 1 5 8 1 1 6 8 7 1 7 10 11 ar 8 10 9 ar 9 11 12 ar 10 1 2 1 11 4 9 1 12 4 3 1 13 9 14 ar 14 12 13 ar 15 2 3 1 16 14 13 ar 17 1 16 1 18 2 17 1 19 2 18 1 20 3 19 1 21 3 20 1 22 5 21 1 23 5 22 1 24 6 23 1 25 6 24 1 26 7 25 1 27 7 26 1 28 7 27 1 29 8 28 1 30 8 29 1 31 11 30 1 32 12 31 1 33 13 32 1 34 14 33 1 35 15 34 1 36 15 35 1 37 15 36 1 @MOLECULE FDBF00680 18 19 0 0 0 SMALL GASTEIGER @ATOM 1 N 4.2250 -0.1380 0.2330 N.ar 1 UNK -0.3173 2 C 3.7600 -1.4560 0.6020 C.3 1 UNK 0.0258 3 C1 4.7200 -2.5540 0.1390 C.3 1 UNK -0.0345 4 C2 6.1740 -2.1670 0.4260 C.3 1 UNK -0.0446 5 C3 6.5530 -0.8710 -0.2970 C.3 1 UNK 0.0075 6 C4 5.5030 0.1680 -0.1430 C.ar 1 UNK 0.1333 7 N1 5.5830 1.4650 -0.3610 N.ar 1 UNK -0.1346 8 N2 4.3340 2.0080 -0.1170 N.ar 1 UNK -0.1379 9 C5 3.5340 1.0280 0.2400 C.ar 1 UNK 0.1198 10 H 2.8029 -1.6225 0.1536 H 1 UNK 0.0492 11 H1 3.7004 -1.4982 1.6695 H 1 UNK 0.0492 12 H2 4.5988 -2.7041 -0.9135 H 1 UNK 0.0282 13 H3 4.4940 -3.4529 0.6737 H 1 UNK 0.0282 14 H4 6.8174 -2.9542 0.0925 H 1 UNK 0.0270 15 H5 6.2829 -2.0128 1.4792 H 1 UNK 0.0270 16 H6 6.6847 -1.0799 -1.3381 H 1 UNK 0.0344 17 H7 7.4581 -0.4988 0.1355 H 1 UNK 0.0344 18 H8 2.5371 1.1303 0.4867 H 1 UNK 0.1048 @BOND 1 1 2 1 2 1 9 ar 3 1 6 ar 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 2 10 1 12 2 11 1 13 3 12 1 14 3 13 1 15 4 14 1 16 4 15 1 17 5 16 1 18 5 17 1 19 9 18 1 @MOLECULE FDBF00681 16 15 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.6690 1.2590 0.7490 C.3 1 UNK 0.0489 2 O 5.0300 1.5830 1.0060 O.3 1 UNK -0.3947 3 C1 4.4660 -0.1520 -1.1750 C.3 1 UNK 0.0489 4 O1 4.4370 -1.4350 -1.7840 O.3 1 UNK -0.3947 5 C2 2.0960 -0.4600 -0.2280 C.3 1 UNK -0.0582 6 C3 3.5750 -0.1210 0.0760 C.3 1 UNK 0.0025 7 H 3.1287 1.2405 1.6724 H 1 UNK 0.0560 8 H1 3.2492 1.9968 0.0977 H 1 UNK 0.0560 9 H2 5.4151 0.9166 1.5963 H 1 UNK 0.2094 10 H3 4.1133 0.5765 -1.8749 H 1 UNK 0.0560 11 H4 5.4723 0.0668 -0.8845 H 1 UNK 0.0560 12 H5 3.5288 -1.6452 -2.0521 H 1 UNK 0.2094 13 H6 2.0391 -1.4207 -0.6957 H 1 UNK 0.0234 14 H7 1.6878 0.2806 -0.8836 H 1 UNK 0.0234 15 H8 1.5384 -0.4743 0.6851 H 1 UNK 0.0234 16 H9 3.9379 -0.8799 0.7373 H 1 UNK 0.0342 @BOND 1 4 3 1 2 3 6 1 3 5 6 1 4 6 1 1 5 1 2 1 6 1 7 1 7 1 8 1 8 2 9 1 9 3 10 1 10 3 11 1 11 4 12 1 12 5 13 1 13 5 14 1 14 5 15 1 15 6 16 1 @MOLECULE FDBF00682 19 18 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.6690 1.2590 0.7490 C.3 1 UNK 0.0491 2 O 5.0300 1.5830 1.0060 O.3 1 UNK -0.3947 3 C1 4.4660 -0.1520 -1.1750 C.3 1 UNK 0.0491 4 O1 4.4370 -1.4350 -1.7840 O.3 1 UNK -0.3947 5 C2 2.0960 -0.4600 -0.2280 C.3 1 UNK -0.0489 6 C3 1.1580 -0.4450 0.9850 C.3 1 UNK -0.0649 7 C4 3.5750 -0.1210 0.0760 C.3 1 UNK 0.0051 8 H 3.1287 1.2405 1.6724 H 1 UNK 0.0560 9 H1 3.2492 1.9968 0.0977 H 1 UNK 0.0560 10 H2 5.4151 0.9166 1.5963 H 1 UNK 0.2094 11 H3 4.1133 0.5765 -1.8749 H 1 UNK 0.0560 12 H4 5.4723 0.0668 -0.8845 H 1 UNK 0.0560 13 H5 3.5288 -1.6452 -2.0521 H 1 UNK 0.2094 14 H6 2.0630 -1.4386 -0.6594 H 1 UNK 0.0267 15 H7 1.7446 0.3093 -0.8835 H 1 UNK 0.0267 16 H8 1.4622 -1.1991 1.6805 H 1 UNK 0.0230 17 H9 0.1561 -0.6395 0.6636 H 1 UNK 0.0230 18 H10 1.2011 0.5141 1.4574 H 1 UNK 0.0230 19 H11 3.9379 -0.8799 0.7373 H 1 UNK 0.0345 @BOND 1 4 3 1 2 3 7 1 3 5 7 1 4 5 6 1 5 7 1 1 6 1 2 1 7 1 8 1 8 1 9 1 9 2 10 1 10 3 11 1 11 3 12 1 12 4 13 1 13 5 14 1 14 5 15 1 15 6 16 1 16 6 17 1 17 6 18 1 18 7 19 1 @MOLECULE FDBF00683 10 9 0 0 0 SMALL GASTEIGER @ATOM 1 P -3.1870 1.3720 -0.4070 P.3 1 UNK 0.3248 2 O -3.4590 1.5440 1.1770 O.3 1 UNK -0.3242 3 O1 -4.6390 1.6410 -1.0650 O.2 1 UNK -0.2591 4 O2 -2.0750 2.2130 -0.9590 O.3 1 UNK -0.3242 5 C -2.9690 -0.3830 -0.6080 C.3 1 UNK 0.0378 6 H -3.5913 2.4828 1.3823 H 1 UNK 0.2197 7 H1 -1.9843 2.0454 -1.9101 H 1 UNK 0.2197 8 H2 -2.7806 -0.6034 -1.6380 H 1 UNK 0.0351 9 H3 -3.8556 -0.8912 -0.2909 H 1 UNK 0.0351 10 H4 -2.1397 -0.7095 -0.0160 H 1 UNK 0.0351 @BOND 1 3 1 2 2 4 1 1 3 5 1 1 4 1 2 1 5 2 6 1 6 4 7 1 7 5 8 1 8 5 9 1 9 5 10 1 @MOLECULE FDBF00684 15 14 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.4220 -2.0570 -0.0340 C.3 1 UNK 0.0527 2 C1 -2.5580 -2.8390 0.6110 C.3 1 UNK -0.0390 3 O -1.7500 -0.6770 0.0610 O.3 1 UNK -0.3803 4 C2 -2.9690 -0.3830 -0.6080 C.3 1 UNK 0.0368 5 C3 -0.0970 -2.3290 0.6840 C.3 1 UNK -0.0390 6 H -1.3032 -2.3544 -1.0549 H 1 UNK 0.0590 7 H1 -2.6674 -2.5335 1.6306 H 1 UNK 0.0254 8 H2 -2.3369 -3.8852 0.5739 H 1 UNK 0.0254 9 H3 -3.4681 -2.6478 0.0818 H 1 UNK 0.0254 10 H4 -3.1835 0.6612 -0.5159 H 1 UNK 0.0524 11 H5 -3.7628 -0.9503 -0.1687 H 1 UNK 0.0524 12 H6 -2.8784 -0.6386 -1.6431 H 1 UNK 0.0524 13 H7 -0.1823 -2.0415 1.7111 H 1 UNK 0.0254 14 H8 0.6833 -1.7635 0.2190 H 1 UNK 0.0254 15 H9 0.1338 -3.3721 0.6236 H 1 UNK 0.0254 @BOND 1 4 3 1 2 1 3 1 3 1 2 1 4 1 5 1 5 1 6 1 6 2 7 1 7 2 8 1 8 2 9 1 9 4 10 1 10 4 11 1 11 4 12 1 12 5 13 1 13 5 14 1 14 5 15 1 @MOLECULE FDBF00685 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 Cl 2.4000 -1.2990 2.7490 Cl 1 UNK -0.0835 2 C 1.6740 -1.8980 1.2970 C.ar 1 UNK 0.0437 3 C1 2.0310 -1.4160 0.0380 C.ar 1 UNK -0.0081 4 C2 1.4170 -1.9290 -1.1050 C.ar 1 UNK 0.1248 5 F 1.7460 -1.4780 -2.3250 F 1 UNK -0.2054 6 C3 0.4460 -2.9240 -0.9880 C.ar 1 UNK -0.0264 7 C4 0.0880 -3.4050 0.2710 C.ar 1 UNK -0.0577 8 C5 0.7020 -2.8920 1.4140 C.ar 1 UNK -0.0432 9 H 2.7492 -0.6800 -0.0482 H 1 UNK 0.0661 10 H1 -0.0075 -3.3042 -1.8335 H 1 UNK 0.0646 11 H2 -0.6310 -4.1403 0.3573 H 1 UNK 0.0619 12 H3 0.4372 -3.2478 2.3459 H 1 UNK 0.0632 @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 7 ar 8 7 8 ar 9 3 9 1 10 6 10 1 11 7 11 1 12 8 12 1 @MOLECULE FDBF00686 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 O 4.9820 0.4940 -0.4020 O.2 1 UNK -0.3599 2 N 4.3140 -0.7180 -0.2770 N.ar 1 UNK -0.0865 3 C 3.0280 -0.3900 -0.1230 C.ar 1 UNK 0.0703 4 C1 2.8570 0.9810 -0.1470 C.ar 1 UNK -0.0000 5 C2 4.0850 1.5100 -0.3210 C.ar 1 UNK 0.1342 6 C3 4.6310 2.8690 -0.4360 C.3 1 UNK -0.0037 7 H 2.2625 -1.0714 -0.0020 H 1 UNK 0.0864 8 H1 1.9681 1.4964 -0.0510 H 1 UNK 0.0668 9 H2 5.6914 2.8172 -0.5692 H 1 UNK 0.0309 10 H3 4.4099 3.4188 0.4549 H 1 UNK 0.0309 11 H4 4.1894 3.3608 -1.2774 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 3 7 1 8 4 8 1 9 6 9 1 10 6 10 1 11 6 11 1 @MOLECULE FDBF00687 16 16 0 0 0 SMALL GASTEIGER @ATOM 1 N -0.9980 -1.4520 -0.1270 N.4 1 UNK 0.2278 2 C 0.2210 -0.6360 -0.0120 C.3 1 UNK -0.0216 3 C1 0.6380 -0.8490 1.4310 C.3 1 UNK 0.0470 4 C2 -0.6860 -0.8570 2.1890 C.3 1 UNK 0.0039 5 C3 -1.7190 -1.2680 1.1410 C.3 1 UNK -0.0324 6 S 1.7880 0.4250 2.0140 S.3 1 UNK -0.1694 7 H -0.7575 -2.4342 -0.2604 H 1 UNK 0.2014 8 H1 -1.5651 -1.1721 -0.9273 H 1 UNK 0.2014 9 H2 0.0128 0.3958 -0.2040 H 1 UNK 0.0825 10 H3 0.9797 -0.9092 -0.7153 H 1 UNK 0.0825 11 H4 1.1878 -1.7556 1.5746 H 1 UNK 0.0464 12 H5 -0.6588 -1.5638 2.9918 H 1 UNK 0.0329 13 H6 -0.9087 0.0910 2.6325 H 1 UNK 0.0329 14 H7 -2.1917 -2.1832 1.4307 H 1 UNK 0.0814 15 H8 -2.4793 -0.5216 1.0422 H 1 UNK 0.0814 16 H9 1.2101 1.6496 1.8874 H 1 UNK 0.1021 @BOND 1 1 2 1 2 1 5 1 3 2 3 1 4 5 4 1 5 3 6 1 6 3 4 1 7 1 7 1 8 1 8 1 9 2 9 1 10 2 10 1 11 3 11 1 12 4 12 1 13 4 13 1 14 5 14 1 15 5 15 1 16 6 16 1 @MOLECULE FDBF00689 20 21 0 0 0 SMALL GASTEIGER @ATOM 1 O 6.5160 1.9120 -0.6680 O.2 1 UNK -0.2752 2 C 5.9380 0.8510 -0.6140 C.2 1 UNK 0.2219 3 N 4.6220 0.5070 -0.6670 N.am 1 UNK -0.2659 4 C1 4.8010 -0.9220 -0.3400 C.3 1 UNK 0.0454 5 C2 6.3320 -0.6130 -0.3200 C.3 1 UNK 0.0440 6 C3 3.8530 -1.1510 0.8560 C.3 1 UNK -0.0042 7 C4 3.0990 0.1660 0.9340 C.2 1 UNK -0.0562 8 C5 3.6110 1.0520 0.0700 C.2 1 UNK 0.0553 9 C6 3.2370 2.4500 -0.1140 C.2 1 UNK 0.0856 10 O1 3.4420 2.8150 -1.3990 O.co2 1 UNK -0.5433 11 O2 2.8030 3.1750 0.7670 O.co2 1 UNK -0.5433 12 C7 4.5540 -1.5480 2.1440 C.3 1 UNK -0.0572 13 H 4.5809 -1.8368 -0.8495 H 1 UNK 0.0515 14 H1 6.8113 -0.7700 0.6237 H 1 UNK 0.0377 15 H2 7.0329 -1.1501 -0.9242 H 1 UNK 0.0377 16 H3 3.2063 -1.9921 0.7175 H 1 UNK 0.0359 17 H4 2.3035 0.3518 1.5647 H 1 UNK 0.0594 18 H5 5.2520 -0.7854 2.4198 H 1 UNK 0.0236 19 H6 5.0742 -2.4714 1.9969 H 1 UNK 0.0236 20 H7 3.8295 -1.6668 2.9224 H 1 UNK 0.0236 @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 8 9 1 12 9 10 ar 13 9 11 ar 14 4 13 1 15 5 14 1 16 5 15 1 17 6 16 1 18 7 17 1 19 12 18 1 20 12 19 1 21 12 20 1 @MOLECULE FDBF00690 15 15 0 0 0 SMALL GASTEIGER @ATOM 1 N -0.9980 -1.4520 -0.1270 N.4 1 UNK 0.2270 2 C 0.2210 -0.6360 -0.0120 C.3 1 UNK -0.0335 3 C1 0.6380 -0.8490 1.4310 C.3 1 UNK -0.0078 4 C2 -0.6860 -0.8570 2.1890 C.3 1 UNK -0.0078 5 C3 -1.7190 -1.2680 1.1410 C.3 1 UNK -0.0335 6 H -0.7575 -2.4342 -0.2604 H 1 UNK 0.2013 7 H1 -1.5651 -1.1721 -0.9273 H 1 UNK 0.2013 8 H2 0.0128 0.3958 -0.2040 H 1 UNK 0.0814 9 H3 0.9797 -0.9092 -0.7153 H 1 UNK 0.0814 10 H4 1.2668 -0.0519 1.7687 H 1 UNK 0.0319 11 H5 1.2037 -1.7461 1.5724 H 1 UNK 0.0319 12 H6 -0.9063 0.1154 2.5772 H 1 UNK 0.0319 13 H7 -0.6715 -1.5185 3.0299 H 1 UNK 0.0319 14 H8 -2.1917 -2.1832 1.4307 H 1 UNK 0.0814 15 H9 -2.4793 -0.5216 1.0422 H 1 UNK 0.0814 @BOND 1 1 2 1 2 1 5 1 3 2 3 1 4 3 4 1 5 4 5 1 6 1 6 1 7 1 7 1 8 2 8 1 9 2 9 1 10 3 10 1 11 3 11 1 12 4 12 1 13 4 13 1 14 5 14 1 15 5 15 1 @MOLECULE FDBF00691 14 14 0 0 0 SMALL GASTEIGER @ATOM 1 C -5.1250 -0.0470 0.1260 C.ar 1 UNK -0.0611 2 C1 -6.2290 -0.7620 -0.3100 C.ar 1 UNK -0.0529 3 C2 -7.4010 -0.0770 -0.6320 C.ar 1 UNK -0.0027 4 C3 -7.4530 1.3110 -0.5140 C.ar 1 UNK -0.0529 5 C4 -6.3330 2.0160 -0.0730 C.ar 1 UNK -0.0611 6 C5 -5.1610 1.3320 0.2490 C.ar 1 UNK -0.0617 7 O -9.6240 0.0050 -1.3630 O.co2 1 UNK -0.5446 8 C6 -8.5690 -0.8110 -1.0930 C.2 1 UNK 0.0717 9 O1 -8.6350 -2.0370 -1.2340 O.co2 1 UNK -0.5446 10 H -4.2575 -0.5528 0.3641 H 1 UNK 0.0618 11 H1 -6.1848 -1.7895 -0.3956 H 1 UNK 0.0624 12 H2 -8.3201 1.8170 -0.7529 H 1 UNK 0.0624 13 H3 -6.3716 3.0435 0.0150 H 1 UNK 0.0618 14 H4 -4.3291 1.8481 0.5756 H 1 UNK 0.0618 @BOND 1 1 2 ar 2 1 6 ar 3 2 3 ar 4 3 4 ar 5 3 8 1 6 4 5 ar 7 5 6 ar 8 7 8 ar 9 8 9 ar 10 1 10 1 11 2 11 1 12 4 12 1 13 5 13 1 14 6 14 1 @MOLECULE FDBF00692 10 9 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.8850 1.0510 -0.1100 O.3 1 UNK -0.4538 2 C 3.7910 1.7280 0.6640 C.2 1 UNK 0.3974 3 O1 3.5000 2.4460 1.6150 O.2 1 UNK -0.2267 4 N 5.0750 1.4960 0.2350 N.am 1 UNK -0.2950 5 C1 1.5200 1.2120 0.2350 C.3 1 UNK 0.0833 6 H 5.2372 0.9071 -0.5371 H 1 UNK 0.1482 7 H1 5.8332 1.9186 0.6996 H 1 UNK 0.1482 8 H2 0.9129 0.6400 -0.4351 H 1 UNK 0.0661 9 H3 1.2536 2.2458 0.1634 H 1 UNK 0.0661 10 H4 1.3629 0.8718 1.2372 H 1 UNK 0.0661 @BOND 1 1 5 1 2 1 2 1 3 4 2 am 4 2 3 2 5 4 6 1 6 4 7 1 7 5 8 1 8 5 9 1 9 5 10 1 @MOLECULE FDBF00693 18 18 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.2650 0.3400 0.8400 C.ar 1 UNK -0.0255 2 C1 2.9710 1.3580 0.2490 C.ar 1 UNK -0.0540 3 C2 4.1690 1.0480 -0.3950 C.ar 1 UNK -0.0523 4 C3 4.6220 -0.2710 -0.4260 C.ar 1 UNK -0.0027 5 C4 3.8770 -1.2790 0.1860 C.ar 1 UNK -0.0523 6 C5 2.6790 -0.9680 0.8300 C.ar 1 UNK -0.0540 7 O 6.1670 -1.9220 -1.0330 O.co2 1 UNK -0.5446 8 C6 5.8710 -0.5950 -1.0970 C.2 1 UNK 0.0717 9 O1 6.6080 0.2150 -1.6690 O.co2 1 UNK -0.5446 10 C7 0.9770 0.6740 1.5320 C.2 1 UNK -0.0617 11 C8 1.0670 0.9910 2.8510 C.2 1 UNK -0.0981 12 H 2.6239 2.3294 0.2803 H 1 UNK 0.0624 13 H1 4.7197 1.7939 -0.8481 H 1 UNK 0.0624 14 H2 4.2119 -2.2549 0.1624 H 1 UNK 0.0624 15 H3 2.1182 -1.7036 1.2875 H 1 UNK 0.0624 16 H4 0.0728 0.6638 1.0347 H 1 UNK 0.0618 17 H5 1.9864 0.9922 3.3198 H 1 UNK 0.0535 18 H6 0.2160 1.2304 3.3834 H 1 UNK 0.0535 @BOND 1 9 8 ar 2 8 7 ar 3 8 4 1 4 4 3 ar 5 4 5 ar 6 3 2 ar 7 5 6 ar 8 2 1 ar 9 6 1 ar 10 1 10 1 11 10 11 2 12 2 12 1 13 3 13 1 14 5 14 1 15 6 15 1 16 10 16 1 17 11 17 1 18 11 18 1 @MOLECULE FDBF00695 25 25 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.0280 -0.7310 1.3540 C.ar 1 UNK -0.0192 2 C1 -2.9550 0.2920 1.5560 C.ar 1 UNK -0.0561 3 C2 -4.2630 0.1490 1.0950 C.ar 1 UNK -0.0614 4 C3 -4.6460 -1.0170 0.4320 C.ar 1 UNK -0.0617 5 C4 -3.7190 -2.0400 0.2300 C.ar 1 UNK -0.0614 6 C5 -2.4110 -1.8970 0.6910 C.ar 1 UNK -0.0561 7 C6 -0.6110 -0.5770 1.8550 C.3 1 UNK 0.0802 8 O -0.6540 -0.4980 3.2810 O.3 1 UNK -0.3872 9 C7 0.8960 1.9490 -0.7190 C.3 1 UNK -0.0652 10 C8 0.1110 0.6630 1.3060 C.3 1 UNK -0.0229 11 C9 0.1930 0.6850 -0.2230 C.3 1 UNK -0.0533 12 H -2.6724 1.1547 2.0468 H 1 UNK 0.0621 13 H1 -4.9482 0.9062 1.2443 H 1 UNK 0.0618 14 H2 -5.6143 -1.1229 0.0912 H 1 UNK 0.0618 15 H3 -4.0016 -2.9027 -0.2608 H 1 UNK 0.0618 16 H4 -1.7258 -2.6542 0.5417 H 1 UNK 0.0621 17 H5 -0.0560 -1.4245 1.5106 H 1 UNK 0.0643 18 H6 -1.1654 0.2824 3.5463 H 1 UNK 0.2102 19 H7 0.9387 1.9372 -1.7881 H 1 UNK 0.0230 20 H8 1.8893 1.9835 -0.3227 H 1 UNK 0.0230 21 H9 0.3519 2.8109 -0.3933 H 1 UNK 0.0230 22 H10 -0.4164 1.5354 1.6310 H 1 UNK 0.0293 23 H11 1.1139 0.6381 1.6781 H 1 UNK 0.0293 24 H12 0.7398 -0.1724 -0.5559 H 1 UNK 0.0264 25 H13 -0.8019 0.6730 -0.6167 H 1 UNK 0.0264 @BOND 1 9 11 1 2 11 10 1 3 5 4 ar 4 5 6 ar 5 4 3 ar 6 6 1 ar 7 3 2 ar 8 10 7 1 9 1 2 ar 10 1 7 1 11 7 8 1 12 2 12 1 13 3 13 1 14 4 14 1 15 5 15 1 16 6 16 1 17 7 17 1 18 8 18 1 19 9 19 1 20 9 20 1 21 9 21 1 22 10 22 1 23 10 23 1 24 11 24 1 25 11 25 1 @MOLECULE FDBF00696 23 22 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.7600 3.3990 -0.2770 C.3 1 UNK -0.0348 2 C1 1.8580 4.3430 0.5010 C.3 1 UNK -0.0245 3 C2 0.8960 1.9490 -0.7190 C.3 1 UNK -0.0348 4 C3 3.1410 1.1280 -0.9610 C.3 1 UNK -0.0348 5 N 2.2670 2.0220 -0.2110 N.4 1 UNK 0.2346 6 C4 0.1930 0.6850 -0.2230 C.3 1 UNK -0.0245 7 C5 4.3760 0.7740 -0.1330 C.3 1 UNK -0.0245 8 H 2.7911 3.7100 -1.3003 H 1 UNK 0.0812 9 H1 3.7378 3.4302 0.1564 H 1 UNK 0.0812 10 H2 0.8744 4.3242 0.0802 H 1 UNK 0.0281 11 H3 2.2503 5.3370 0.4465 H 1 UNK 0.0281 12 H4 1.8143 4.0324 1.5240 H 1 UNK 0.0281 13 H5 0.3521 2.8067 -0.3821 H 1 UNK 0.0812 14 H6 0.9302 1.9222 -1.7881 H 1 UNK 0.0812 15 H7 3.4488 1.6115 -1.8645 H 1 UNK 0.0812 16 H8 2.6063 0.2297 -1.1892 H 1 UNK 0.0812 17 H9 2.2674 1.7235 0.7643 H 1 UNK 0.2033 18 H10 0.1506 0.6966 0.8461 H 1 UNK 0.0281 19 H11 0.7369 -0.1769 -0.5490 H 1 UNK 0.0281 20 H12 -0.8004 0.6507 -0.6190 H 1 UNK 0.0281 21 H13 4.9172 1.6671 0.0999 H 1 UNK 0.0281 22 H14 5.0034 0.1126 -0.6932 H 1 UNK 0.0281 23 H15 4.0719 0.2944 0.7739 H 1 UNK 0.0281 @BOND 1 4 5 1 2 4 7 1 3 3 6 1 4 3 5 1 5 1 5 1 6 1 2 1 7 1 8 1 8 1 9 1 9 2 10 1 10 2 11 1 11 2 12 1 12 3 13 1 13 3 14 1 14 4 15 1 15 4 16 1 16 5 17 1 17 6 18 1 18 6 19 1 19 6 20 1 20 7 21 1 21 7 22 1 22 7 23 1 @MOLECULE FDBF00698 18 19 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.0450 0.8710 -2.6270 O.2 1 UNK -0.2701 2 C 2.5330 0.2650 -1.7040 C.2 1 UNK 0.2466 3 N 1.6040 -0.7670 -1.7470 N.am 1 UNK -0.2824 4 C1 1.2240 -1.2620 -0.4270 C.3 1 UNK 0.1485 5 C2 2.0390 -0.3740 0.4740 C.ar 1 UNK 0.0110 6 C3 2.8040 0.5160 -0.2860 C.ar 1 UNK 0.0440 7 C4 3.6520 1.4470 0.2800 C.ar 1 UNK -0.0492 8 C5 3.7320 1.4750 1.6730 C.ar 1 UNK -0.0610 9 C6 2.9750 0.5830 2.4540 C.ar 1 UNK -0.0613 10 C7 2.1230 -0.3510 1.8560 C.ar 1 UNK -0.0538 11 O1 1.7200 -2.5910 -0.3100 O.3 1 UNK -0.3702 12 H 1.2375 -1.1293 -2.5859 H 1 UNK 0.1518 13 H1 0.1736 -1.2578 -0.2232 H 1 UNK 0.0859 14 H2 4.2039 2.0955 -0.3030 H 1 UNK 0.0625 15 H3 4.3532 2.1574 2.1350 H 1 UNK 0.0618 16 H4 3.0494 0.6183 3.4827 H 1 UNK 0.0618 17 H5 1.5706 -1.0068 2.4304 H 1 UNK 0.0622 18 H6 2.6723 -2.5981 -0.4942 H 1 UNK 0.2121 @BOND 1 1 2 2 2 2 3 am 3 2 6 1 4 3 4 1 5 4 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 13 3 12 1 14 4 13 1 15 7 14 1 16 8 15 1 17 9 16 1 18 10 17 1 19 11 18 1 @MOLECULE FDBF00699 19 18 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.5820 0.3510 0.3740 C.3 1 UNK -0.0553 2 C1 -3.8290 1.0590 -0.1330 C.3 1 UNK -0.0653 3 C2 1.2910 0.9120 -0.1870 C.3 1 UNK -0.0573 4 C3 -1.2720 0.9650 -0.1370 C.3 1 UNK -0.0456 5 C4 0.0030 0.2270 0.3130 C.3 1 UNK -0.0043 6 O 0.0360 -2.0830 0.9380 O.co2 1 UNK -0.5495 7 C5 -0.0070 -1.2330 -0.1200 C.2 1 UNK 0.0446 8 O1 -0.0360 -1.6210 -1.2810 O.co2 1 UNK -0.5495 9 H -2.5805 0.3940 1.4431 H 1 UNK 0.0263 10 H1 -2.6211 -0.6527 0.0052 H 1 UNK 0.0263 11 H2 -3.8305 2.0711 0.2142 H 1 UNK 0.0230 12 H3 -4.6990 0.5550 0.2331 H 1 UNK 0.0230 13 H4 -3.8347 1.0489 -1.2029 H 1 UNK 0.0230 14 H5 1.2922 1.9370 0.1202 H 1 UNK 0.0236 15 H6 1.3313 0.8597 -1.2550 H 1 UNK 0.0236 16 H7 2.1432 0.4146 0.2269 H 1 UNK 0.0236 17 H8 -1.2981 0.9634 -1.2067 H 1 UNK 0.0271 18 H9 -1.2157 1.9483 0.2811 H 1 UNK 0.0271 19 H10 0.0019 0.2690 1.3822 H 1 UNK 0.0358 @BOND 1 8 7 ar 2 3 5 1 3 4 5 1 4 4 1 1 5 2 1 1 6 7 5 1 7 7 6 ar 8 1 9 1 9 1 10 1 10 2 11 1 11 2 12 1 12 2 13 1 13 3 14 1 14 3 15 1 15 3 16 1 16 4 17 1 17 4 18 1 18 5 19 1 @MOLECULE FDBF00700 19 18 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.5930 0.3280 0.3710 C.3 1 UNK -0.0553 2 C1 3.8040 1.0960 -0.1380 C.3 1 UNK -0.0653 3 C2 1.2910 0.9120 -0.1870 C.3 1 UNK -0.0456 4 C3 -1.2720 0.9650 -0.1370 C.3 1 UNK -0.0573 5 C4 0.0030 0.2270 0.3130 C.3 1 UNK -0.0043 6 O 0.0360 -2.0830 0.9380 O.co2 1 UNK -0.5495 7 C5 -0.0070 -1.2330 -0.1200 C.2 1 UNK 0.0446 8 O1 -0.0360 -1.6210 -1.2810 O.co2 1 UNK -0.5495 9 H 2.6753 -0.6946 0.0669 H 1 UNK 0.0263 10 H1 2.5681 0.4038 1.4380 H 1 UNK 0.0263 11 H2 3.8449 1.0309 -1.2052 H 1 UNK 0.0230 12 H3 4.6947 0.6748 0.2794 H 1 UNK 0.0230 13 H4 3.7240 2.1223 0.1539 H 1 UNK 0.0230 14 H5 1.2458 1.9451 0.0880 H 1 UNK 0.0271 15 H6 1.3220 0.7552 -1.2450 H 1 UNK 0.0271 16 H7 -1.2267 1.9843 0.1853 H 1 UNK 0.0236 17 H8 -2.1291 0.4921 0.2950 H 1 UNK 0.0236 18 H9 -1.3459 0.9313 -1.2039 H 1 UNK 0.0236 19 H10 0.0019 0.2690 1.3822 H 1 UNK 0.0358 @BOND 1 8 7 ar 2 3 5 1 3 3 1 1 4 2 1 1 5 4 5 1 6 7 5 1 7 7 6 ar 8 1 9 1 9 1 10 1 10 2 11 1 11 2 12 1 12 2 13 1 13 3 14 1 14 3 15 1 15 4 16 1 16 4 17 1 17 4 18 1 18 5 19 1 @MOLECULE FDBF00702 16 16 0 0 0 SMALL GASTEIGER @ATOM 1 N 5.8560 -6.1620 2.9920 N.pl3 1 UNK -0.2385 2 C 4.4180 -6.3390 2.8640 C.3 1 UNK 0.0609 3 C1 3.9070 -7.3780 3.8810 C.3 1 UNK 0.0103 4 C2 4.5350 -7.0820 5.2540 C.3 1 UNK 0.1070 5 N1 5.9600 -6.8810 5.1440 N.2 1 UNK -0.1174 6 C3 6.5140 -6.4510 4.0800 C.cat 1 UNK 0.3622 7 N2 7.8030 -6.2870 4.0800 N.pl3 1 UNK -0.2518 8 H 6.3557 -5.8075 2.2214 H 1 UNK 0.2444 9 H1 4.1918 -6.6754 1.8738 H 1 UNK 0.0633 10 H2 3.9367 -5.4028 3.0557 H 1 UNK 0.0633 11 H3 4.1868 -8.3604 3.5623 H 1 UNK 0.0326 12 H4 2.8407 -7.3232 3.9506 H 1 UNK 0.0326 13 H5 4.3485 -7.9078 5.9084 H 1 UNK 0.0694 14 H6 4.0956 -6.1867 5.6415 H 1 UNK 0.0694 15 H7 8.2571 -5.9561 3.2716 H 1 UNK 0.2412 16 H8 8.3255 -6.4937 4.8884 H 1 UNK 0.2412 @BOND 1 1 2 1 2 1 6 1 3 2 3 1 4 3 4 1 5 4 5 1 6 5 6 2 7 6 7 1 8 1 8 1 9 2 9 1 10 2 10 1 11 3 11 1 12 3 12 1 13 4 13 1 14 4 14 1 15 7 15 1 16 7 16 1 @MOLECULE FDBF00703 14 14 0 0 0 SMALL GASTEIGER @ATOM 1 O -5.1310 1.1880 -0.0380 O.3 1 UNK -0.4485 2 C -4.6300 0.1750 0.8530 C.3 1 UNK 0.1122 3 C1 -3.2720 -0.1970 0.2940 C.3 1 UNK 0.0576 4 N -2.9430 0.9610 -0.4740 N.am 1 UNK -0.2753 5 C2 -4.0680 1.7150 -0.7290 C.2 1 UNK 0.4006 6 O1 -4.1460 2.6920 -1.4590 O.2 1 UNK -0.2265 7 C3 -2.2440 -0.5220 1.3600 C.3 1 UNK -0.0434 8 H -5.2799 -0.6750 0.8605 H 1 UNK 0.0717 9 H1 -4.5691 0.5211 1.8636 H 1 UNK 0.0717 10 H2 -3.2849 -1.1005 -0.2791 H 1 UNK 0.0530 11 H3 -2.0356 1.1897 -0.7798 H 1 UNK 0.1524 12 H4 -2.1321 0.3166 2.0151 H 1 UNK 0.0249 13 H5 -1.3050 -0.7395 0.8954 H 1 UNK 0.0249 14 H6 -2.5694 -1.3725 1.9218 H 1 UNK 0.0249 @BOND 1 6 5 2 2 5 4 am 3 5 1 1 4 4 3 1 5 1 2 1 6 3 2 1 7 3 7 1 8 2 8 1 9 2 9 1 10 3 10 1 11 4 11 1 12 7 12 1 13 7 13 1 14 7 14 1 @MOLECULE FDBF00704 28 30 0 0 0 SMALL GASTEIGER @ATOM 1 N 2.3440 -2.9450 -0.7810 N.4 1 UNK -0.3606 2 C 1.1460 -2.5460 -0.2320 C.3 1 UNK 0.0465 3 C1 1.1610 -1.1510 -0.1800 C.3 1 UNK -0.0001 4 C2 2.4090 -0.7270 -0.7170 C.3 1 UNK -0.0367 5 C3 3.1140 -1.8520 -1.0780 C.3 1 UNK 0.0027 6 C4 0.0400 -0.4790 0.3460 C.3 1 UNK -0.0493 7 C5 -1.0520 -1.2270 0.8010 C.3 1 UNK -0.0448 8 C6 -1.0400 -2.6190 0.7370 C.3 1 UNK -0.0565 9 C7 0.0610 -3.3070 0.2190 C.3 1 UNK -0.0375 10 O -5.1310 1.1880 -0.0380 O.3 1 UNK -0.4485 11 C8 -4.6300 0.1750 0.8530 C.3 1 UNK 0.1127 12 C9 -3.2720 -0.1970 0.2940 C.3 1 UNK 0.0644 13 N1 -2.9430 0.9610 -0.4740 N.am 1 UNK -0.2747 14 C10 -4.0680 1.7150 -0.7290 C.2 1 UNK 0.4007 15 O1 -4.1460 2.6920 -1.4590 O.2 1 UNK -0.2265 16 C11 -2.2440 -0.5220 1.3600 C.3 1 UNK -0.0059 17 H 2.6087 -3.8803 -0.9374 H 1 UNK 0.1653 18 H1 2.7280 0.2493 -0.8176 H 1 UNK 0.0638 19 H2 4.0564 -1.8692 -1.4983 H 1 UNK 0.0807 20 H3 0.0242 0.5517 0.3952 H 1 UNK 0.0627 21 H4 -1.8567 -3.1502 1.0773 H 1 UNK 0.0621 22 H5 0.0736 -4.3378 0.1708 H 1 UNK 0.0638 23 H6 -5.2799 -0.6750 0.8605 H 1 UNK 0.0717 24 H7 -4.5691 0.5211 1.8636 H 1 UNK 0.0717 25 H8 -3.2849 -1.1005 -0.2791 H 1 UNK 0.0536 26 H9 -2.0356 1.1897 -0.7798 H 1 UNK 0.1524 27 H10 -2.6997 -1.1486 2.0980 H 1 UNK 0.0332 28 H11 -1.9092 0.4014 1.7845 H 1 UNK 0.0332 @BOND 1 15 14 2 2 5 1 1 3 5 4 1 4 1 2 1 5 14 13 am 6 14 10 1 7 4 3 1 8 13 12 1 9 2 3 1 10 2 9 1 11 3 6 1 12 10 11 1 13 9 8 1 14 12 11 1 15 12 16 1 16 6 7 1 17 8 7 1 18 7 16 1 19 1 17 1 20 4 18 1 21 5 19 1 22 6 20 1 23 8 21 1 24 9 22 1 25 11 23 1 26 11 24 1 27 12 25 1 28 13 26 1 29 16 27 1 30 16 28 1 @MOLECULE FDBF00706 31 33 0 0 0 SMALL GASTEIGER @ATOM 1 N 2.3440 -2.9450 -0.7810 N.4 1 UNK -0.3604 2 C 1.1460 -2.5460 -0.2320 C.3 1 UNK 0.0467 3 C1 1.1610 -1.1510 -0.1800 C.3 1 UNK 0.0028 4 C2 2.4090 -0.7270 -0.7170 C.3 1 UNK -0.0254 5 C3 3.1140 -1.8520 -1.0780 C.3 1 UNK 0.0056 6 C4 0.0400 -0.4790 0.3460 C.3 1 UNK -0.0491 7 C5 -1.0520 -1.2270 0.8010 C.3 1 UNK -0.0448 8 C6 -1.0400 -2.6190 0.7370 C.3 1 UNK -0.0565 9 C7 0.0610 -3.3070 0.2190 C.3 1 UNK -0.0375 10 O -5.1310 1.1880 -0.0380 O.3 1 UNK -0.4485 11 C8 -4.6300 0.1750 0.8530 C.3 1 UNK 0.1127 12 C9 -3.2720 -0.1970 0.2940 C.3 1 UNK 0.0644 13 N1 -2.9430 0.9610 -0.4740 N.am 1 UNK -0.2747 14 C10 -4.0680 1.7150 -0.7290 C.2 1 UNK 0.4007 15 O1 -4.1460 2.6920 -1.4590 O.2 1 UNK -0.2265 16 C11 -2.2440 -0.5220 1.3600 C.3 1 UNK -0.0059 17 C12 2.8740 0.6670 -0.8680 C.3 1 UNK -0.0377 18 H 2.6087 -3.8803 -0.9374 H 1 UNK 0.1653 19 H1 4.0564 -1.8692 -1.4983 H 1 UNK 0.0810 20 H2 0.0242 0.5517 0.3952 H 1 UNK 0.0627 21 H3 -1.8567 -3.1502 1.0773 H 1 UNK 0.0621 22 H4 0.0736 -4.3378 0.1708 H 1 UNK 0.0638 23 H5 -5.2799 -0.6750 0.8605 H 1 UNK 0.0717 24 H6 -4.5691 0.5211 1.8636 H 1 UNK 0.0717 25 H7 -3.2849 -1.1005 -0.2791 H 1 UNK 0.0536 26 H8 -2.0356 1.1897 -0.7798 H 1 UNK 0.1524 27 H9 -2.6997 -1.1486 2.0980 H 1 UNK 0.0332 28 H10 -1.9092 0.4014 1.7845 H 1 UNK 0.0332 29 H11 3.8521 0.6717 -1.3019 H 1 UNK 0.0278 30 H12 2.9075 1.1378 0.0923 H 1 UNK 0.0278 31 H13 2.1992 1.2012 -1.5038 H 1 UNK 0.0278 @BOND 1 15 14 2 2 5 1 1 3 5 4 1 4 17 4 1 5 1 2 1 6 14 13 am 7 14 10 1 8 4 3 1 9 13 12 1 10 2 3 1 11 2 9 1 12 3 6 1 13 10 11 1 14 9 8 1 15 12 11 1 16 12 16 1 17 6 7 1 18 8 7 1 19 7 16 1 20 1 18 1 21 5 19 1 22 6 20 1 23 8 21 1 24 9 22 1 25 11 23 1 26 11 24 1 27 12 25 1 28 13 26 1 29 16 27 1 30 16 28 1 31 17 29 1 32 17 30 1 33 17 31 1 @MOLECULE FDBF00707 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 O -5.1310 1.1880 -0.0380 O.3 1 UNK -0.4488 2 C -4.6300 0.1750 0.8530 C.3 1 UNK 0.1096 3 C1 -3.2720 -0.1970 0.2940 C.3 1 UNK 0.0490 4 N -2.9430 0.9610 -0.4740 N.am 1 UNK -0.2779 5 C2 -4.0680 1.7150 -0.7290 C.2 1 UNK 0.4004 6 O1 -4.1460 2.6920 -1.4590 O.2 1 UNK -0.2265 7 H -5.2799 -0.6750 0.8605 H 1 UNK 0.0714 8 H1 -4.5691 0.5211 1.8636 H 1 UNK 0.0714 9 H2 -3.3306 -1.0694 -0.3227 H 1 UNK 0.0496 10 H3 -2.5475 -0.4394 1.0431 H 1 UNK 0.0496 11 H4 -2.0356 1.1897 -0.7798 H 1 UNK 0.1521 @BOND 1 1 2 1 2 1 5 1 3 2 3 1 4 3 4 1 5 4 5 am 6 5 6 2 7 2 7 1 8 2 8 1 9 3 9 1 10 3 10 1 11 4 11 1 @MOLECULE FDBF00708 17 18 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.4190 0.9840 0.7620 O.3 1 UNK -0.5067 2 N 1.5710 -3.9950 -0.7800 N.ar 1 UNK -0.2354 3 C 2.0140 -2.7830 -0.4030 C.ar 1 UNK 0.0744 4 C1 1.1350 -1.7980 0.0750 C.ar 1 UNK 0.0219 5 C2 1.6090 -0.5330 0.4660 C.ar 1 UNK -0.0096 6 C3 2.9640 -0.2510 0.3800 C.ar 1 UNK 0.1176 7 C4 3.8470 -1.2100 -0.0890 C.ar 1 UNK -0.0181 8 C5 3.3680 -2.4650 -0.4760 C.ar 1 UNK -0.0322 9 C6 -0.2100 -2.1520 0.1340 C.ar 1 UNK 0.0386 10 N1 -0.6870 -3.3560 -0.2350 N.ar 1 UNK -0.2431 11 C7 0.2450 -4.2160 -0.6750 C.ar 1 UNK 0.1166 12 H 4.3328 1.1841 0.7076 H 1 UNK 0.2921 13 H1 0.9517 0.1819 0.8152 H 1 UNK 0.0661 14 H2 4.8551 -0.9986 -0.1525 H 1 UNK 0.0655 15 H3 4.0336 -3.1727 -0.8241 H 1 UNK 0.0640 16 H4 -0.8817 -1.4497 0.4813 H 1 UNK 0.0837 17 H5 -0.0899 -5.1482 -0.9646 H 1 UNK 0.1047 @BOND 1 2 11 ar 2 2 3 ar 3 11 10 ar 4 8 3 ar 5 8 7 ar 6 3 4 ar 7 10 9 ar 8 7 6 ar 9 4 9 ar 10 4 5 ar 11 6 5 ar 12 6 1 1 13 1 12 1 14 5 13 1 15 7 14 1 16 8 15 1 17 9 16 1 18 11 17 1 @MOLECULE FDBF00709 20 21 0 0 0 SMALL GASTEIGER @ATOM 1 O 5.1810 -0.9470 -0.1790 O.3 1 UNK -0.4950 2 C 5.9800 -1.2500 0.9620 C.3 1 UNK 0.0788 3 N 1.5710 -3.9950 -0.7800 N.ar 1 UNK -0.2353 4 C1 2.0140 -2.7830 -0.4030 C.ar 1 UNK 0.0776 5 C2 1.1350 -1.7980 0.0750 C.ar 1 UNK 0.0187 6 C3 1.6090 -0.5330 0.4660 C.ar 1 UNK -0.0477 7 C4 2.9640 -0.2510 0.3800 C.ar 1 UNK -0.0192 8 C5 3.8470 -1.2100 -0.0890 C.ar 1 UNK 0.1221 9 C6 3.3680 -2.4650 -0.4760 C.ar 1 UNK 0.0061 10 C7 -0.2100 -2.1520 0.1340 C.ar 1 UNK 0.0385 11 N1 -0.6870 -3.3560 -0.2350 N.ar 1 UNK -0.2431 12 C8 0.2450 -4.2160 -0.6750 C.ar 1 UNK 0.1166 13 H 7.0001 -0.9977 0.7603 H 1 UNK 0.0660 14 H1 5.9076 -2.2949 1.1808 H 1 UNK 0.0660 15 H2 5.6321 -0.6849 1.8013 H 1 UNK 0.0660 16 H3 0.9517 0.1819 0.8152 H 1 UNK 0.0626 17 H4 3.3157 0.6760 0.6662 H 1 UNK 0.0654 18 H5 4.0336 -3.1727 -0.8241 H 1 UNK 0.0676 19 H6 -0.8817 -1.4497 0.4813 H 1 UNK 0.0837 20 H7 -0.0899 -5.1482 -0.9646 H 1 UNK 0.1047 @BOND 1 3 12 ar 2 3 4 ar 3 12 11 ar 4 9 4 ar 5 9 8 ar 6 4 5 ar 7 11 10 ar 8 1 8 1 9 1 2 1 10 8 7 ar 11 5 10 ar 12 5 6 ar 13 7 6 ar 14 2 13 1 15 2 14 1 16 2 15 1 17 6 16 1 18 7 17 1 19 9 18 1 20 10 19 1 21 12 20 1 @MOLECULE FDBF00710 19 19 0 0 0 SMALL GASTEIGER @ATOM 1 O -1.5670 3.9140 -1.2760 O.3 1 UNK -0.3693 2 C -1.6000 2.9000 -0.2710 C.3 1 UNK 0.0877 3 C1 -0.5080 3.1430 0.7660 C.3 1 UNK -0.0081 4 N 0.8060 3.1710 0.1090 N.4 1 UNK 0.2363 5 C2 0.8210 4.1940 -0.9450 C.3 1 UNK -0.0081 6 C3 -0.3030 3.9270 -1.9420 C.3 1 UNK 0.0877 7 C4 1.8690 3.4140 1.0830 C.3 1 UNK -0.0429 8 H -1.4455 1.9451 -0.7285 H 1 UNK 0.0613 9 H1 -2.5525 2.9248 0.2158 H 1 UNK 0.0613 10 H2 -0.5257 2.3565 1.4912 H 1 UNK 0.0837 11 H3 -0.6817 4.0824 1.2480 H 1 UNK 0.0837 12 H4 0.9755 2.2604 -0.3182 H 1 UNK 0.2032 13 H5 0.6831 5.1594 -0.5047 H 1 UNK 0.0837 14 H6 1.7608 4.1609 -1.4555 H 1 UNK 0.0837 15 H7 -0.3044 4.6960 -2.6860 H 1 UNK 0.0613 16 H8 -0.1419 2.9732 -2.3994 H 1 UNK 0.0613 17 H9 1.7160 4.3654 1.5480 H 1 UNK 0.0778 18 H10 2.8164 3.4083 0.5858 H 1 UNK 0.0778 19 H11 1.8525 2.6461 1.8280 H 1 UNK 0.0778 @BOND 1 6 1 1 2 6 5 1 3 1 2 1 4 5 4 1 5 2 3 1 6 4 3 1 7 4 7 1 8 2 8 1 9 2 9 1 10 3 10 1 11 3 11 1 12 4 12 1 13 5 13 1 14 5 14 1 15 6 15 1 16 6 16 1 17 7 17 1 18 7 18 1 19 7 19 1 @MOLECULE FDBF00711 18 19 0 0 0 SMALL GASTEIGER @ATOM 1 N 1.5710 -3.9950 -0.7800 N.ar 1 UNK -0.2353 2 C 2.0140 -2.7830 -0.4030 C.ar 1 UNK 0.0760 3 C1 1.1350 -1.7980 0.0750 C.ar 1 UNK 0.0399 4 C2 1.6090 -0.5330 0.4660 C.ar 1 UNK -0.0493 5 C3 2.9640 -0.2510 0.3800 C.ar 1 UNK -0.0610 6 C4 3.8470 -1.2100 -0.0890 C.ar 1 UNK -0.0597 7 C5 3.3680 -2.4650 -0.4760 C.ar 1 UNK -0.0356 8 C6 -0.2100 -2.1520 0.1340 C.ar 1 UNK 0.1271 9 N1 -0.6870 -3.3560 -0.2350 N.ar 1 UNK -0.2205 10 C7 0.2450 -4.2160 -0.6750 C.ar 1 UNK 0.1187 11 N2 -1.1580 -1.2090 0.6060 N.pl3 1 UNK -0.3426 12 H 0.9517 0.1819 0.8152 H 1 UNK 0.0625 13 H1 3.3157 0.6760 0.6662 H 1 UNK 0.0618 14 H2 4.8551 -0.9986 -0.1525 H 1 UNK 0.0618 15 H3 4.0336 -3.1727 -0.8241 H 1 UNK 0.0639 16 H4 -0.0899 -5.1482 -0.9646 H 1 UNK 0.1048 17 H5 -2.1115 -1.4500 0.6514 H 1 UNK 0.1437 18 H6 -0.8627 -0.3133 0.8883 H 1 UNK 0.1437 @BOND 1 1 10 ar 2 1 2 ar 3 10 9 ar 4 7 2 ar 5 7 6 ar 6 2 3 ar 7 9 8 ar 8 6 5 ar 9 3 8 ar 10 3 4 ar 11 8 11 1 12 5 4 ar 13 4 12 1 14 5 13 1 15 6 14 1 16 7 15 1 17 10 16 1 18 11 17 1 19 11 18 1 @MOLECULE FDBF00712 14 14 0 0 0 SMALL GASTEIGER @ATOM 1 Cl -5.7670 0.3790 2.1970 Cl 1 UNK -0.0805 2 C -4.7210 -0.2720 0.9940 C.ar 1 UNK 0.0778 3 C1 -3.3730 -0.4760 1.2840 C.ar 1 UNK -0.0199 4 C2 -2.5150 -1.0030 0.3140 C.ar 1 UNK 0.0261 5 C3 -3.0190 -1.3250 -0.9500 C.ar 1 UNK -0.0382 6 C4 -4.3690 -1.1200 -1.2410 C.ar 1 UNK -0.0233 7 C5 -5.2200 -0.5940 -0.2690 C.ar 1 UNK 0.1417 8 F -6.5130 -0.4030 -0.5640 F 1 UNK -0.2040 9 N -1.1580 -1.2090 0.6060 N.pl3 1 UNK -0.3579 10 H -3.0067 -0.2370 2.2187 H 1 UNK 0.0651 11 H1 -2.3911 -1.7154 -1.6700 H 1 UNK 0.0637 12 H2 -4.7373 -1.3576 -2.1753 H 1 UNK 0.0647 13 H3 -0.5577 -1.5803 -0.0803 H 1 UNK 0.1423 14 H4 -0.8063 -0.9822 1.4971 H 1 UNK 0.1423 @BOND 1 6 5 ar 2 6 7 ar 3 5 4 ar 4 8 7 1 5 7 2 ar 6 4 9 1 7 4 3 ar 8 2 3 ar 9 2 1 1 10 3 10 1 11 5 11 1 12 6 12 1 13 9 13 1 14 9 14 1 @MOLECULE FDBF00713 20 21 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.4190 0.9840 0.7620 O.3 1 UNK -0.4951 2 C 3.4680 1.9880 -0.2430 C.3 1 UNK 0.0788 3 N 1.5710 -3.9950 -0.7800 N.ar 1 UNK -0.2354 4 C1 2.0140 -2.7830 -0.4030 C.ar 1 UNK 0.0744 5 C2 1.1350 -1.7980 0.0750 C.ar 1 UNK 0.0219 6 C3 1.6090 -0.5330 0.4660 C.ar 1 UNK -0.0093 7 C4 2.9640 -0.2510 0.3800 C.ar 1 UNK 0.1208 8 C5 3.8470 -1.2100 -0.0890 C.ar 1 UNK -0.0179 9 C6 3.3680 -2.4650 -0.4760 C.ar 1 UNK -0.0322 10 C7 -0.2100 -2.1520 0.1340 C.ar 1 UNK 0.0386 11 N1 -0.6870 -3.3560 -0.2350 N.ar 1 UNK -0.2431 12 C8 0.2450 -4.2160 -0.6750 C.ar 1 UNK 0.1166 13 H 3.8380 2.8985 0.1802 H 1 UNK 0.0660 14 H1 2.4851 2.1498 -0.6337 H 1 UNK 0.0660 15 H2 4.1178 1.6715 -1.0320 H 1 UNK 0.0660 16 H3 0.9517 0.1819 0.8152 H 1 UNK 0.0661 17 H4 4.8551 -0.9986 -0.1525 H 1 UNK 0.0655 18 H5 4.0336 -3.1727 -0.8241 H 1 UNK 0.0640 19 H6 -0.8817 -1.4497 0.4813 H 1 UNK 0.0837 20 H7 -0.0899 -5.1482 -0.9646 H 1 UNK 0.1047 @BOND 1 3 12 ar 2 3 4 ar 3 12 11 ar 4 9 4 ar 5 9 8 ar 6 4 5 ar 7 2 1 1 8 11 10 ar 9 8 7 ar 10 5 10 ar 11 5 6 ar 12 7 6 ar 13 7 1 1 14 2 13 1 15 2 14 1 16 2 15 1 17 6 16 1 18 8 17 1 19 9 18 1 20 10 19 1 21 12 20 1 @MOLECULE FDBF00714 22 22 0 0 0 SMALL GASTEIGER @ATOM 1 O -1.5670 3.9140 -1.2760 O.3 1 UNK -0.3693 2 C -1.6000 2.9000 -0.2710 C.3 1 UNK 0.0878 3 C1 -0.5080 3.1430 0.7660 C.3 1 UNK -0.0078 4 N 0.8060 3.1710 0.1090 N.4 1 UNK 0.2383 5 C2 0.8210 4.1940 -0.9450 C.3 1 UNK -0.0078 6 C3 -0.3030 3.9270 -1.9420 C.3 1 UNK 0.0878 7 C4 3.2340 3.3450 0.4060 C.3 1 UNK -0.0245 8 C5 1.8690 3.4140 1.0830 C.3 1 UNK -0.0346 9 H -1.4455 1.9451 -0.7285 H 1 UNK 0.0613 10 H1 -2.5525 2.9248 0.2158 H 1 UNK 0.0613 11 H2 -0.5257 2.3565 1.4912 H 1 UNK 0.0837 12 H3 -0.6817 4.0824 1.2480 H 1 UNK 0.0837 13 H4 0.9755 2.2604 -0.3182 H 1 UNK 0.2035 14 H5 0.6831 5.1594 -0.5047 H 1 UNK 0.0837 15 H6 1.7608 4.1609 -1.4555 H 1 UNK 0.0837 16 H7 -0.3044 4.6960 -2.6860 H 1 UNK 0.0613 17 H8 -0.1419 2.9732 -2.3994 H 1 UNK 0.0613 18 H9 4.0008 3.5246 1.1303 H 1 UNK 0.0281 19 H10 3.2887 4.0871 -0.3628 H 1 UNK 0.0281 20 H11 3.3700 2.3749 -0.0244 H 1 UNK 0.0281 21 H12 1.8189 2.6722 1.8525 H 1 UNK 0.0812 22 H13 1.7386 4.3889 1.5042 H 1 UNK 0.0812 @BOND 1 6 1 1 2 6 5 1 3 1 2 1 4 5 4 1 5 2 3 1 6 4 3 1 7 4 8 1 8 7 8 1 9 2 9 1 10 2 10 1 11 3 11 1 12 3 12 1 13 4 13 1 14 5 14 1 15 5 15 1 16 6 16 1 17 6 17 1 18 7 18 1 19 7 19 1 20 7 20 1 21 8 21 1 22 8 22 1 @MOLECULE FDBF00715 25 25 0 0 0 SMALL GASTEIGER @ATOM 1 O -1.5670 3.9140 -1.2760 O.3 1 UNK -0.3693 2 C -1.6000 2.9000 -0.2710 C.3 1 UNK 0.0878 3 C1 -0.5080 3.1430 0.7660 C.3 1 UNK -0.0078 4 N 0.8060 3.1710 0.1090 N.4 1 UNK 0.2385 5 C2 0.8210 4.1940 -0.9450 C.3 1 UNK -0.0078 6 C3 -0.3030 3.9270 -1.9420 C.3 1 UNK 0.0878 7 C4 3.4680 1.9880 -0.2430 C.3 1 UNK -0.0605 8 C5 3.2340 3.3450 0.4060 C.3 1 UNK -0.0153 9 C6 1.8690 3.4140 1.0830 C.3 1 UNK -0.0320 10 H -1.4455 1.9451 -0.7285 H 1 UNK 0.0613 11 H1 -2.5525 2.9248 0.2158 H 1 UNK 0.0613 12 H2 -0.5257 2.3565 1.4912 H 1 UNK 0.0837 13 H3 -0.6817 4.0824 1.2480 H 1 UNK 0.0837 14 H4 0.9755 2.2604 -0.3182 H 1 UNK 0.2035 15 H5 0.6831 5.1594 -0.5047 H 1 UNK 0.0837 16 H6 1.7608 4.1609 -1.4555 H 1 UNK 0.0837 17 H7 -0.3044 4.6960 -2.6860 H 1 UNK 0.0613 18 H8 -0.1419 2.9732 -2.3994 H 1 UNK 0.0613 19 H9 4.4322 1.9759 -0.7067 H 1 UNK 0.0232 20 H10 2.7146 1.8114 -0.9820 H 1 UNK 0.0232 21 H11 3.4216 1.2229 0.5035 H 1 UNK 0.0232 22 H12 3.2875 4.1039 -0.3464 H 1 UNK 0.0314 23 H13 3.9863 3.4940 1.1522 H 1 UNK 0.0314 24 H14 1.8189 2.6722 1.8525 H 1 UNK 0.0814 25 H15 1.7386 4.3889 1.5042 H 1 UNK 0.0814 @BOND 1 6 1 1 2 6 5 1 3 1 2 1 4 5 4 1 5 2 3 1 6 7 8 1 7 4 3 1 8 4 9 1 9 8 9 1 10 2 10 1 11 2 11 1 12 3 12 1 13 3 13 1 14 4 14 1 15 5 15 1 16 5 16 1 17 6 17 1 18 6 18 1 19 7 19 1 20 7 20 1 21 7 21 1 22 8 22 1 23 8 23 1 24 9 24 1 25 9 25 1 @MOLECULE FDBF00716 23 24 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.4190 0.9840 0.7620 O.3 1 UNK -0.4922 2 C 3.4680 1.9880 -0.2430 C.3 1 UNK 0.0868 3 C1 3.2340 3.3450 0.4060 C.3 1 UNK -0.0307 4 N 1.5710 -3.9950 -0.7800 N.ar 1 UNK -0.2354 5 C2 2.0140 -2.7830 -0.4030 C.ar 1 UNK 0.0744 6 C3 1.1350 -1.7980 0.0750 C.ar 1 UNK 0.0219 7 C4 1.6090 -0.5330 0.4660 C.ar 1 UNK -0.0093 8 C5 2.9640 -0.2510 0.3800 C.ar 1 UNK 0.1212 9 C6 3.8470 -1.2100 -0.0890 C.ar 1 UNK -0.0179 10 C7 3.3680 -2.4650 -0.4760 C.ar 1 UNK -0.0322 11 C8 -0.2100 -2.1520 0.1340 C.ar 1 UNK 0.0386 12 N1 -0.6870 -3.3560 -0.2350 N.ar 1 UNK -0.2431 13 C9 0.2450 -4.2160 -0.6750 C.ar 1 UNK 0.1166 14 H 4.4277 1.9765 -0.7161 H 1 UNK 0.0694 15 H1 2.7136 1.8024 -0.9788 H 1 UNK 0.0694 16 H2 3.9912 3.5245 1.1404 H 1 UNK 0.0262 17 H3 2.2725 3.3548 0.8754 H 1 UNK 0.0262 18 H4 3.2738 4.1095 -0.3416 H 1 UNK 0.0262 19 H5 0.9517 0.1819 0.8152 H 1 UNK 0.0661 20 H6 4.8551 -0.9986 -0.1525 H 1 UNK 0.0655 21 H7 4.0336 -3.1727 -0.8241 H 1 UNK 0.0640 22 H8 -0.8817 -1.4497 0.4813 H 1 UNK 0.0837 23 H9 -0.0899 -5.1482 -0.9646 H 1 UNK 0.1047 @BOND 1 4 13 ar 2 4 5 ar 3 13 12 ar 4 10 5 ar 5 10 9 ar 6 5 6 ar 7 2 3 1 8 2 1 1 9 12 11 ar 10 9 8 ar 11 6 11 ar 12 6 7 ar 13 8 7 ar 14 8 1 1 15 2 14 1 16 2 15 1 17 3 16 1 18 3 17 1 19 3 18 1 20 7 19 1 21 9 20 1 22 10 21 1 23 11 22 1 24 13 23 1 @MOLECULE FDBF00717 26 27 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.4680 1.9880 -0.2430 C.3 1 UNK 0.0893 2 O 3.4190 0.9840 0.7620 O.3 1 UNK -0.4920 3 C1 3.2340 3.3450 0.4060 C.3 1 UNK -0.0215 4 C2 1.8690 3.4140 1.0830 C.3 1 UNK -0.0622 5 N 1.5710 -3.9950 -0.7800 N.ar 1 UNK -0.2354 6 C3 2.0140 -2.7830 -0.4030 C.ar 1 UNK 0.0744 7 C4 1.1350 -1.7980 0.0750 C.ar 1 UNK 0.0219 8 C5 1.6090 -0.5330 0.4660 C.ar 1 UNK -0.0093 9 C6 2.9640 -0.2510 0.3800 C.ar 1 UNK 0.1212 10 C7 3.8470 -1.2100 -0.0890 C.ar 1 UNK -0.0179 11 C8 3.3680 -2.4650 -0.4760 C.ar 1 UNK -0.0322 12 C9 -0.2100 -2.1520 0.1340 C.ar 1 UNK 0.0386 13 N1 -0.6870 -3.3560 -0.2350 N.ar 1 UNK -0.2431 14 C10 0.2450 -4.2160 -0.6750 C.ar 1 UNK 0.1166 15 H 4.4277 1.9765 -0.7161 H 1 UNK 0.0696 16 H1 2.7136 1.8024 -0.9788 H 1 UNK 0.0696 17 H2 3.2875 4.1039 -0.3464 H 1 UNK 0.0295 18 H3 3.9863 3.4940 1.1522 H 1 UNK 0.0295 19 H4 1.1009 3.2671 0.3527 H 1 UNK 0.0231 20 H5 1.7464 4.3729 1.5417 H 1 UNK 0.0231 21 H6 1.8021 2.6504 1.8295 H 1 UNK 0.0231 22 H7 0.9517 0.1819 0.8152 H 1 UNK 0.0661 23 H8 4.8551 -0.9986 -0.1525 H 1 UNK 0.0655 24 H9 4.0336 -3.1727 -0.8241 H 1 UNK 0.0640 25 H10 -0.8817 -1.4497 0.4813 H 1 UNK 0.0837 26 H11 -0.0899 -5.1482 -0.9646 H 1 UNK 0.1047 @BOND 1 5 14 ar 2 5 6 ar 3 14 13 ar 4 11 6 ar 5 11 10 ar 6 6 7 ar 7 1 3 1 8 1 2 1 9 13 12 ar 10 10 9 ar 11 7 12 ar 12 7 8 ar 13 9 8 ar 14 9 2 1 15 3 4 1 16 1 15 1 17 1 16 1 18 3 17 1 19 3 18 1 20 4 19 1 21 4 20 1 22 4 21 1 23 8 22 1 24 10 23 1 25 11 24 1 26 12 25 1 27 14 26 1 @MOLECULE FDBF00718 26 26 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.4680 1.9880 -0.2430 C.3 1 UNK 0.0490 2 O 3.4190 0.9840 0.7620 O.3 1 UNK -0.3948 3 O1 -1.5670 3.9140 -1.2760 O.3 1 UNK -0.3693 4 C1 -1.6000 2.9000 -0.2710 C.3 1 UNK 0.0878 5 C2 -0.5080 3.1430 0.7660 C.3 1 UNK -0.0078 6 N 0.8060 3.1710 0.1090 N.4 1 UNK 0.2385 7 C3 0.8210 4.1940 -0.9450 C.3 1 UNK -0.0078 8 C4 -0.3030 3.9270 -1.9420 C.3 1 UNK 0.0878 9 C5 3.2340 3.3450 0.4060 C.3 1 UNK 0.0107 10 C6 1.8690 3.4140 1.0830 C.3 1 UNK -0.0296 11 H 4.4277 1.9765 -0.7161 H 1 UNK 0.0559 12 H1 2.7136 1.8024 -0.9788 H 1 UNK 0.0559 13 H2 4.1047 1.1573 1.4259 H 1 UNK 0.2094 14 H3 -1.4455 1.9451 -0.7285 H 1 UNK 0.0613 15 H4 -2.5525 2.9248 0.2158 H 1 UNK 0.0613 16 H5 -0.5257 2.3565 1.4912 H 1 UNK 0.0837 17 H6 -0.6817 4.0824 1.2480 H 1 UNK 0.0837 18 H7 0.9755 2.2604 -0.3182 H 1 UNK 0.2035 19 H8 0.6831 5.1594 -0.5047 H 1 UNK 0.0837 20 H9 1.7608 4.1609 -1.4555 H 1 UNK 0.0837 21 H10 -0.3044 4.6960 -2.6860 H 1 UNK 0.0613 22 H11 -0.1419 2.9732 -2.3994 H 1 UNK 0.0613 23 H12 3.2875 4.1039 -0.3464 H 1 UNK 0.0339 24 H13 3.9863 3.4940 1.1522 H 1 UNK 0.0339 25 H14 1.8189 2.6722 1.8525 H 1 UNK 0.0815 26 H15 1.7386 4.3889 1.5042 H 1 UNK 0.0815 @BOND 1 8 3 1 2 8 7 1 3 3 4 1 4 7 6 1 5 4 5 1 6 1 9 1 7 1 2 1 8 6 5 1 9 6 10 1 10 9 10 1 11 1 11 1 12 1 12 1 13 2 13 1 14 4 14 1 15 4 15 1 16 5 16 1 17 5 17 1 18 6 18 1 19 7 19 1 20 7 20 1 21 8 21 1 22 8 22 1 23 9 23 1 24 9 24 1 25 10 25 1 26 10 26 1 @MOLECULE FDBF00719 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 Cl -5.7670 0.3790 2.1970 Cl 1 UNK -0.0806 2 C -4.7210 -0.2720 0.9940 C.ar 1 UNK 0.0761 3 C1 -3.3730 -0.4760 1.2840 C.ar 1 UNK -0.0406 4 C2 -2.5150 -1.0030 0.3140 C.ar 1 UNK -0.0602 5 C3 -3.0190 -1.3250 -0.9500 C.ar 1 UNK -0.0590 6 C4 -4.3690 -1.1200 -1.2410 C.ar 1 UNK -0.0250 7 C5 -5.2200 -0.5940 -0.2690 C.ar 1 UNK 0.1416 8 F -6.5130 -0.4030 -0.5640 F 1 UNK -0.2040 9 H -3.0067 -0.2370 2.2187 H 1 UNK 0.0633 10 H1 -1.5170 -1.1533 0.5293 H 1 UNK 0.0618 11 H2 -2.3911 -1.7154 -1.6700 H 1 UNK 0.0618 12 H3 -4.7373 -1.3576 -2.1753 H 1 UNK 0.0647 @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 8 1 9 3 9 1 10 4 10 1 11 5 11 1 12 6 12 1 @MOLECULE FDBF00720 16 17 0 0 0 SMALL GASTEIGER @ATOM 1 N 1.5710 -3.9950 -0.7800 N.ar 1 UNK -0.2354 2 C 2.0140 -2.7830 -0.4030 C.ar 1 UNK 0.0742 3 C1 1.1350 -1.7980 0.0750 C.ar 1 UNK 0.0185 4 C2 1.6090 -0.5330 0.4660 C.ar 1 UNK -0.0511 5 C3 2.9640 -0.2510 0.3800 C.ar 1 UNK -0.0610 6 C4 3.8470 -1.2100 -0.0890 C.ar 1 UNK -0.0597 7 C5 3.3680 -2.4650 -0.4760 C.ar 1 UNK -0.0356 8 C6 -0.2100 -2.1520 0.1340 C.ar 1 UNK 0.0385 9 N1 -0.6870 -3.3560 -0.2350 N.ar 1 UNK -0.2431 10 C7 0.2450 -4.2160 -0.6750 C.ar 1 UNK 0.1166 11 H 0.9517 0.1819 0.8152 H 1 UNK 0.0625 12 H1 3.3157 0.6760 0.6662 H 1 UNK 0.0618 13 H2 4.8551 -0.9986 -0.1525 H 1 UNK 0.0618 14 H3 4.0336 -3.1727 -0.8241 H 1 UNK 0.0639 15 H4 -0.8817 -1.4497 0.4813 H 1 UNK 0.0837 16 H5 -0.0899 -5.1482 -0.9646 H 1 UNK 0.1047 @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 7 ar 10 8 9 ar 11 9 10 ar 12 4 11 1 13 5 12 1 14 6 13 1 15 7 14 1 16 8 15 1 17 10 16 1 @MOLECULE FDBF00721 40 44 0 0 0 SMALL GASTEIGER @ATOM 1 O -1.5930 -1.0370 1.1890 O.3 1 UNK -0.4847 2 C -0.3170 -1.7400 0.9880 C.3 1 UNK 0.1400 3 C1 0.7580 -0.6770 0.6650 C.3 1 UNK 0.0552 4 C2 1.8070 -1.0220 -0.4030 C.3 1 UNK 0.0339 5 C3 2.5500 0.3090 -0.7530 C.3 1 UNK -0.0097 6 N 3.2990 0.7130 0.4610 N.4 1 UNK 0.2359 7 C4 2.4450 1.0020 1.6180 C.3 1 UNK -0.0309 8 C5 1.4690 -0.1450 1.9260 C.3 1 UNK 0.0015 9 C6 1.5900 1.4050 -1.3320 C.3 1 UNK 0.0165 10 C7 0.1970 1.3820 -0.7620 C.ar 1 UNK -0.0347 11 C8 -0.1530 0.3670 0.1110 C.ar 1 UNK 0.0084 12 C9 -1.4540 0.1350 0.4950 C.ar 1 UNK 0.1252 13 C10 -2.4660 0.9950 0.1310 C.ar 1 UNK -0.0196 14 C11 -2.1320 2.0800 -0.6900 C.ar 1 UNK -0.0580 15 C12 -0.8130 2.2630 -1.1520 C.ar 1 UNK -0.0579 16 C13 1.1870 -1.7250 -1.5830 C.2 1 UNK -0.0761 17 C14 0.1370 -2.5460 -1.4310 C.2 1 UNK -0.0558 18 C15 -0.4600 -2.8530 -0.0840 C.3 1 UNK 0.1110 19 O1 -1.8300 -3.2220 -0.2210 O.3 1 UNK -0.3841 20 C16 4.2550 1.7890 0.2220 C.3 1 UNK -0.0428 21 H -0.0107 -2.2595 1.8719 H 1 UNK 0.0772 22 H1 2.5250 -1.7283 -0.0417 H 1 UNK 0.0408 23 H2 3.2435 0.1654 -1.5551 H 1 UNK 0.0860 24 H3 3.8406 -0.1165 0.7039 H 1 UNK 0.2034 25 H4 1.8809 1.8885 1.4160 H 1 UNK 0.0815 26 H5 3.0804 1.1277 2.4697 H 1 UNK 0.0815 27 H6 2.0153 -0.9479 2.3752 H 1 UNK 0.0327 28 H7 0.7168 0.2387 2.5832 H 1 UNK 0.0327 29 H8 1.5201 1.2622 -2.3901 H 1 UNK 0.0368 30 H9 2.0122 2.3507 -1.0632 H 1 UNK 0.0368 31 H10 -3.4356 0.8457 0.4514 H 1 UNK 0.0654 32 H11 -2.8633 2.7559 -0.9608 H 1 UNK 0.0619 33 H12 -0.5932 3.0512 -1.7809 H 1 UNK 0.0620 34 H13 1.5776 -1.5719 -2.5259 H 1 UNK 0.0575 35 H14 -0.2769 -2.9834 -2.2691 H 1 UNK 0.0596 36 H15 0.1228 -3.6702 0.2866 H 1 UNK 0.0675 37 H16 -2.3363 -2.4662 -0.5577 H 1 UNK 0.2104 38 H17 3.7279 2.6833 -0.0373 H 1 UNK 0.0778 39 H18 4.9078 1.5145 -0.5801 H 1 UNK 0.0778 40 H19 4.8304 1.9583 1.1081 H 1 UNK 0.0778 @BOND 1 1 2 1 2 1 12 1 3 2 3 1 4 2 18 1 5 3 4 1 6 3 8 1 7 3 11 1 8 4 5 1 9 4 16 1 10 5 6 1 11 5 9 1 12 6 7 1 13 6 20 1 14 7 8 1 15 9 10 1 16 10 11 ar 17 10 15 ar 18 11 12 ar 19 12 13 ar 20 13 14 ar 21 14 15 ar 22 16 17 2 23 17 18 1 24 18 19 1 25 2 21 1 26 4 22 1 27 5 23 1 28 6 24 1 29 7 25 1 30 7 26 1 31 8 27 1 32 8 28 1 33 9 29 1 34 9 30 1 35 13 31 1 36 14 32 1 37 15 33 1 38 16 34 1 39 17 35 1 40 18 36 1 41 19 37 1 42 20 38 1 43 20 39 1 44 20 40 1 @MOLECULE FDBF00722 17 17 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 0.1502 3 C1 2.1150 0.1660 0.5690 C.ar 1 UNK 0.0142 4 C2 2.0330 -0.1150 -0.7950 C.ar 1 UNK -0.0513 5 C3 3.1890 -0.4130 -1.5160 C.ar 1 UNK -0.0582 6 C4 4.4280 -0.4300 -0.8740 C.ar 1 UNK -0.0504 7 C5 4.5100 -0.1490 0.4900 C.ar 1 UNK -0.0582 8 C6 3.3530 0.1490 1.2110 C.ar 1 UNK -0.0513 9 C7 5.6630 -0.7500 -1.6450 C.3 1 UNK -0.0397 10 H -0.0048 0.4898 0.8435 H 1 UNK 0.1081 11 H1 1.1171 -0.1024 -1.2704 H 1 UNK 0.0624 12 H2 3.1282 -0.6211 -2.5250 H 1 UNK 0.0620 13 H3 5.4258 -0.1615 0.9656 H 1 UNK 0.0620 14 H4 3.4135 0.3570 2.2200 H 1 UNK 0.0624 15 H5 5.4071 -0.9361 -2.6672 H 1 UNK 0.0278 16 H6 6.1275 -1.6198 -1.2295 H 1 UNK 0.0278 17 H7 6.3408 0.0762 -1.5917 H 1 UNK 0.0278 @BOND 1 9 6 1 2 5 6 ar 3 5 4 ar 4 6 7 ar 5 4 3 ar 6 7 8 ar 7 3 8 ar 8 3 2 1 9 2 1 2 10 2 10 1 11 4 11 1 12 5 12 1 13 7 13 1 14 8 14 1 15 9 15 1 16 9 16 1 17 9 17 1 @MOLECULE FDBF00723 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 O 11.6220 -0.9390 1.5460 O.3 1 UNK -0.3893 2 C 11.5430 -0.3210 0.2570 C.3 1 UNK 0.0834 3 O1 9.7170 0.7070 -0.8420 O.co2 1 UNK -0.5474 4 C1 10.3940 0.6460 0.2180 C.2 1 UNK 0.0671 5 O2 10.1570 1.3360 1.2460 O.co2 1 UNK -0.5474 6 H 12.3662 -1.5610 1.5613 H 1 UNK 0.2099 7 H1 11.3969 -1.0746 -0.4885 H 1 UNK 0.0619 8 H2 12.4530 0.2084 0.0659 H 1 UNK 0.0619 @BOND 1 1 2 1 2 2 4 1 3 3 4 ar 4 4 5 ar 5 1 6 1 6 2 7 1 7 2 8 1 @MOLECULE FDBF00724 25 26 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.6620 -4.2000 0.1600 O.3 1 UNK -0.4951 2 C 0.6780 -5.2170 -0.0180 C.3 1 UNK 0.0788 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 -0.2869 6 C2 0.3140 -0.2700 0.2110 C.ar 1 UNK 0.0566 7 C3 1.6820 -0.5350 0.3600 C.ar 1 UNK 0.0040 8 C4 2.3400 0.7090 0.5060 C.ar 1 UNK -0.0329 9 C5 1.3850 1.6930 0.4480 C.ar 1 UNK 0.0242 10 C6 2.1380 -1.8700 0.3440 C.ar 1 UNK -0.0108 11 C7 1.2230 -2.9100 0.1760 C.ar 1 UNK 0.1208 12 C8 -0.1300 -2.6380 0.0230 C.ar 1 UNK -0.0180 13 C9 -0.6060 -1.3220 0.0360 C.ar 1 UNK -0.0337 14 C10 1.6080 3.1540 0.5610 C.3 1 UNK -0.0238 15 H 1.1515 -6.1765 -0.0116 H 1 UNK 0.0660 16 H1 0.1798 -5.0714 -0.9537 H 1 UNK 0.0660 17 H2 -0.0355 -5.1661 0.7777 H 1 UNK 0.0660 18 H3 -1.9731 1.3357 0.0704 H 1 UNK 0.1287 19 H4 3.3543 0.8508 0.6331 H 1 UNK 0.0641 20 H5 3.1430 -2.0763 0.4560 H 1 UNK 0.0661 21 H6 -0.7944 -3.4177 -0.1021 H 1 UNK 0.0655 22 H7 -1.6125 -1.1260 -0.0805 H 1 UNK 0.0640 23 H8 0.6717 3.6652 0.4775 H 1 UNK 0.0292 24 H9 2.2617 3.4767 -0.2223 H 1 UNK 0.0292 25 H10 2.0516 3.3748 1.5094 H 1 UNK 0.0292 @BOND 1 2 1 1 2 12 13 ar 3 12 11 ar 4 13 6 ar 5 1 11 1 6 4 3 2 7 4 5 am 8 11 10 ar 9 6 5 ar 10 6 7 ar 11 5 9 ar 12 10 7 ar 13 7 8 ar 14 9 8 ar 15 9 14 1 16 2 15 1 17 2 16 1 18 2 17 1 19 4 18 1 20 8 19 1 21 10 20 1 22 12 21 1 23 13 22 1 24 14 23 1 25 14 24 1 26 14 25 1 @MOLECULE FDBF00725 26 27 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.7920 0.9130 0.6920 C.3 1 UNK 0.0143 2 O 5.5710 1.9020 -0.5640 O.co2 1 UNK -0.5495 3 C1 4.5070 1.0640 -0.6320 C.2 1 UNK 0.0461 4 O1 4.1880 0.4660 -1.6530 O.co2 1 UNK -0.5495 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 -0.2866 8 C3 0.3140 -0.2700 0.2110 C.ar 1 UNK 0.0566 9 C4 1.6820 -0.5350 0.3600 C.ar 1 UNK 0.0041 10 C5 2.3400 0.7090 0.5060 C.ar 1 UNK -0.0133 11 C6 1.3850 1.6930 0.4480 C.ar 1 UNK 0.0277 12 C7 2.1380 -1.8700 0.3440 C.ar 1 UNK -0.0523 13 C8 1.2230 -2.9100 0.1760 C.ar 1 UNK -0.0611 14 C9 -0.1300 -2.6380 0.0230 C.ar 1 UNK -0.0598 15 C10 -0.6060 -1.3220 0.0360 C.ar 1 UNK -0.0372 16 C11 1.6080 3.1540 0.5610 C.3 1 UNK -0.0235 17 H 3.9467 1.7980 1.2731 H 1 UNK 0.0374 18 H1 4.1895 0.0540 1.1910 H 1 UNK 0.0374 19 H2 -1.9731 1.3357 0.0704 H 1 UNK 0.1287 20 H3 3.1430 -2.0763 0.4560 H 1 UNK 0.0624 21 H4 1.5539 -3.8874 0.1654 H 1 UNK 0.0618 22 H5 -0.7944 -3.4177 -0.1021 H 1 UNK 0.0618 23 H6 -1.6125 -1.1260 -0.0805 H 1 UNK 0.0638 24 H7 0.6717 3.6652 0.4775 H 1 UNK 0.0292 25 H8 2.2617 3.4767 -0.2223 H 1 UNK 0.0292 26 H9 2.0516 3.3748 1.5094 H 1 UNK 0.0292 @BOND 1 4 3 ar 2 3 2 ar 3 3 1 1 4 14 15 ar 5 14 13 ar 6 15 8 ar 7 6 5 2 8 6 7 am 9 13 12 ar 10 8 7 ar 11 8 9 ar 12 7 11 ar 13 12 9 ar 14 9 10 ar 15 11 10 ar 16 11 16 1 17 10 1 1 18 1 17 1 19 1 18 1 20 6 19 1 21 12 20 1 22 13 21 1 23 14 22 1 24 15 23 1 25 16 24 1 26 16 25 1 27 16 26 1 @MOLECULE FDBF00728 21 22 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 -0.2869 4 C1 0.3140 -0.2700 0.2110 C.ar 1 UNK 0.0563 5 C2 1.6820 -0.5350 0.3600 C.ar 1 UNK 0.0005 6 C3 2.3400 0.7090 0.5060 C.ar 1 UNK -0.0330 7 C4 1.3850 1.6930 0.4480 C.ar 1 UNK 0.0242 8 C5 2.1380 -1.8700 0.3440 C.ar 1 UNK -0.0526 9 C6 1.2230 -2.9100 0.1760 C.ar 1 UNK -0.0611 10 C7 -0.1300 -2.6380 0.0230 C.ar 1 UNK -0.0598 11 C8 -0.6060 -1.3220 0.0360 C.ar 1 UNK -0.0372 12 C9 1.6080 3.1540 0.5610 C.3 1 UNK -0.0238 13 H -1.9731 1.3357 0.0704 H 1 UNK 0.1287 14 H1 3.3543 0.8508 0.6331 H 1 UNK 0.0641 15 H2 3.1430 -2.0763 0.4560 H 1 UNK 0.0624 16 H3 1.5539 -3.8874 0.1654 H 1 UNK 0.0618 17 H4 -0.7944 -3.4177 -0.1021 H 1 UNK 0.0618 18 H5 -1.6125 -1.1260 -0.0805 H 1 UNK 0.0638 19 H6 0.6717 3.6652 0.4775 H 1 UNK 0.0292 20 H7 2.2617 3.4767 -0.2223 H 1 UNK 0.0292 21 H8 2.0516 3.3748 1.5094 H 1 UNK 0.0292 @BOND 1 1 2 2 2 2 3 am 3 3 4 ar 4 3 7 ar 5 4 5 ar 6 4 11 ar 7 5 6 ar 8 5 8 ar 9 6 7 ar 10 7 12 1 11 8 9 ar 12 9 10 ar 13 10 11 ar 14 2 13 1 15 6 14 1 16 8 15 1 17 9 16 1 18 10 17 1 19 11 18 1 20 12 19 1 21 12 20 1 22 12 21 1 @MOLECULE FDBF00729 18 17 0 0 0 SMALL GASTEIGER @ATOM 1 N -1.7840 0.5220 0.5380 N.4 1 UNK 0.2284 2 C -3.0500 0.5160 -0.1810 C.3 1 UNK -0.0100 3 C1 0.6580 0.5290 0.3810 C.3 1 UNK -0.0245 4 C2 -0.6590 0.5340 -0.3890 C.3 1 UNK -0.0365 5 C3 -4.1930 0.5650 0.8380 C.3 1 UNK 0.0840 6 O -5.4410 0.6290 0.1590 O.3 1 UNK -0.3898 7 H -1.7392 1.3527 1.1282 H 1 UNK 0.2014 8 H1 -1.7284 -0.3228 1.1068 H 1 UNK 0.2014 9 H2 -3.1275 -0.3762 -0.7665 H 1 UNK 0.0836 10 H3 -3.1043 1.3640 -0.8313 H 1 UNK 0.0836 11 H4 1.4751 0.5379 -0.3098 H 1 UNK 0.0281 12 H5 0.7132 -0.3508 0.9875 H 1 UNK 0.0281 13 H6 0.7094 1.3964 1.0054 H 1 UNK 0.0281 14 H7 -0.7065 -0.3334 -1.0137 H 1 UNK 0.0811 15 H8 -0.7098 1.4190 -0.9883 H 1 UNK 0.0811 16 H9 -4.0804 1.4306 1.4568 H 1 UNK 0.0610 17 H10 -4.1648 -0.3169 1.4433 H 1 UNK 0.0610 18 H11 -5.4694 1.4277 -0.3907 H 1 UNK 0.2096 @BOND 1 4 3 1 2 4 1 1 3 2 1 1 4 2 5 1 5 6 5 1 6 1 7 1 7 1 8 1 8 2 9 1 9 2 10 1 10 3 11 1 11 3 12 1 12 3 13 1 13 4 14 1 14 4 15 1 15 5 16 1 16 5 17 1 17 6 18 1 @MOLECULE FDBF00730 21 20 0 0 0 SMALL GASTEIGER @ATOM 1 N 1.7800 0.5230 -0.5440 N.4 1 UNK 0.2286 2 C 3.0500 0.5160 0.1830 C.3 1 UNK 0.0005 3 C1 0.6580 0.5290 0.3810 C.3 1 UNK -0.0445 4 C2 3.1640 -0.7230 1.0920 C.3 1 UNK -0.0104 5 C3 3.1040 -2.0440 0.3350 C.3 1 UNK -0.0601 6 C4 4.1960 0.5670 -0.8330 C.3 1 UNK 0.0868 7 O 5.4430 0.6300 -0.1500 O.3 1 UNK -0.3895 8 H 1.7256 -0.3095 -1.1309 H 1 UNK 0.2014 9 H1 1.7358 1.3647 -1.1185 H 1 UNK 0.2014 10 H2 3.1015 1.3735 0.8210 H 1 UNK 0.0873 11 H3 0.6932 -0.3500 0.9901 H 1 UNK 0.0777 12 H4 -0.2588 0.5443 -0.1705 H 1 UNK 0.0777 13 H5 0.7140 1.3971 1.0040 H 1 UNK 0.0777 14 H6 2.3592 -0.7004 1.7968 H 1 UNK 0.0318 15 H7 4.1222 -0.6768 1.5659 H 1 UNK 0.0318 16 H8 2.1573 -2.1310 -0.1560 H 1 UNK 0.0232 17 H9 3.2251 -2.8549 1.0225 H 1 UNK 0.0232 18 H10 3.8875 -2.0737 -0.3931 H 1 UNK 0.0232 19 H11 4.1691 -0.3115 -1.4432 H 1 UNK 0.0614 20 H12 4.0852 1.4360 -1.4473 H 1 UNK 0.0614 21 H13 5.5462 -0.1568 0.4079 H 1 UNK 0.2097 @BOND 1 6 7 1 2 6 2 1 3 1 2 1 4 1 3 1 5 2 4 1 6 5 4 1 7 1 8 1 8 1 9 1 9 2 10 1 10 3 11 1 11 3 12 1 12 3 13 1 13 4 14 1 14 4 15 1 15 5 16 1 16 5 17 1 17 5 18 1 18 6 19 1 19 6 20 1 20 7 21 1 @MOLECULE FDBF00731 17 17 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.6030 -0.0180 -1.8270 O.co2 1 UNK -0.5495 2 C 0.3610 0.8060 -1.3900 C.2 1 UNK 0.0460 3 O1 0.7490 1.7140 -2.1080 O.co2 1 UNK -0.5495 4 C1 0.9490 0.5980 -0.0160 C.3 1 UNK 0.0120 5 C2 2.3460 2.6980 0.2820 C.ar 1 UNK -0.0582 6 C3 2.2890 1.3060 0.1630 C.ar 1 UNK -0.0419 7 C4 3.4650 0.5530 0.2090 C.ar 1 UNK -0.0582 8 C5 4.6970 1.1900 0.3730 C.ar 1 UNK -0.0615 9 C6 4.7540 2.5810 0.4900 C.ar 1 UNK -0.0617 10 C7 3.5790 3.3350 0.4450 C.ar 1 UNK -0.0615 11 H 1.0922 -0.4508 0.1402 H 1 UNK 0.0373 12 H1 0.2657 1.0136 0.6949 H 1 UNK 0.0373 13 H2 1.4777 3.2548 0.2495 H 1 UNK 0.0620 14 H3 3.4232 -0.4745 0.1217 H 1 UNK 0.0620 15 H4 5.5652 0.6332 0.4078 H 1 UNK 0.0618 16 H5 5.6646 3.0516 0.6097 H 1 UNK 0.0618 17 H6 3.6215 4.3624 0.5321 H 1 UNK 0.0618 @BOND 1 3 2 ar 2 1 2 ar 3 2 4 1 4 4 6 1 5 6 7 ar 6 6 5 ar 7 7 8 ar 8 5 10 ar 9 8 9 ar 10 10 9 ar 11 4 11 1 12 4 12 1 13 5 13 1 14 7 14 1 15 8 15 1 16 9 16 1 17 10 17 1 @MOLECULE FDBF00732 31 32 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.5450 -4.4010 -1.3970 C.3 1 UNK -0.0045 2 C1 -2.0500 -4.1800 -1.6320 C.3 1 UNK -0.0045 3 C2 -2.4380 -3.1120 -0.5910 C.3 1 UNK -0.0173 4 C3 -2.2580 -1.7360 -1.2730 C.3 1 UNK 0.0277 5 C4 -0.9060 -1.0840 -0.9150 C.3 1 UNK 0.1132 6 C5 0.2440 -2.1140 -0.8510 C.3 1 UNK 0.0277 7 C6 -0.2060 -3.4550 -0.2270 C.3 1 UNK -0.0173 8 N -1.4790 -3.3230 0.5190 N.4 1 UNK 0.2376 9 C7 -1.7900 -4.5900 1.2130 C.3 1 UNK -0.0426 10 O -0.6030 -0.0180 -1.8270 O.3 1 UNK -0.4611 11 C8 0.3610 0.8060 -1.3900 C.2 1 UNK 0.3042 12 O1 0.7490 1.7140 -2.1080 O.2 1 UNK -0.2512 13 C9 0.9490 0.5980 -0.0160 C.3 1 UNK 0.0332 14 H 0.0179 -4.1432 -2.2697 H 1 UNK 0.0322 15 H1 -0.3077 -5.4221 -1.1825 H 1 UNK 0.0322 16 H2 -2.5970 -5.0852 -1.4700 H 1 UNK 0.0322 17 H3 -2.2697 -3.8766 -2.6343 H 1 UNK 0.0322 18 H4 -3.4428 -3.1659 -0.2272 H 1 UNK 0.0852 19 H5 -2.3077 -1.8674 -2.3337 H 1 UNK 0.0356 20 H6 -3.0376 -1.0910 -0.9251 H 1 UNK 0.0356 21 H7 -1.0003 -0.6718 0.0679 H 1 UNK 0.0738 22 H8 1.0376 -1.7079 -0.2593 H 1 UNK 0.0356 23 H9 0.5654 -2.3097 -1.8527 H 1 UNK 0.0356 24 H10 0.5727 -3.7941 0.4238 H 1 UNK 0.0852 25 H11 -1.4806 -2.5922 1.2306 H 1 UNK 0.2036 26 H12 -1.7999 -5.3917 0.5044 H 1 UNK 0.0778 27 H13 -2.7498 -4.5147 1.6798 H 1 UNK 0.0778 28 H14 -1.0454 -4.7811 1.9573 H 1 UNK 0.0778 29 H15 1.6986 1.3393 0.1671 H 1 UNK 0.0342 30 H16 1.3891 -0.3757 0.0400 H 1 UNK 0.0342 31 H17 0.1763 0.6829 0.7192 H 1 UNK 0.0342 @BOND 1 12 11 2 2 10 11 1 3 10 5 1 4 2 1 1 5 2 3 1 6 1 7 1 7 11 13 1 8 4 5 1 9 4 3 1 10 5 6 1 11 6 7 1 12 3 8 1 13 7 8 1 14 8 9 1 15 1 14 1 16 1 15 1 17 2 16 1 18 2 17 1 19 3 18 1 20 4 19 1 21 4 20 1 22 5 21 1 23 6 22 1 24 6 23 1 25 7 24 1 26 8 25 1 27 9 26 1 28 9 27 1 29 9 28 1 30 13 29 1 31 13 30 1 32 13 31 1 @MOLECULE FDBF00733 34 35 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.3810 -2.4320 2.5990 C.3 1 UNK -0.0218 2 C1 -1.4680 -2.2350 1.5230 C.3 1 UNK -0.0246 3 C2 -2.8400 -2.0370 2.1990 C.3 1 UNK -0.0218 4 C3 -0.5450 -4.4010 -1.3970 C.3 1 UNK -0.0045 5 C4 -2.0500 -4.1800 -1.6320 C.3 1 UNK -0.0045 6 C5 -2.4380 -3.1120 -0.5910 C.3 1 UNK -0.0186 7 C6 -2.2580 -1.7360 -1.2730 C.3 1 UNK -0.0094 8 C7 -0.9060 -1.0840 -0.9150 C.3 1 UNK -0.0429 9 C8 0.2440 -2.1140 -0.8510 C.3 1 UNK -0.0094 10 C9 -0.2060 -3.4550 -0.2270 C.3 1 UNK -0.0186 11 N -1.4790 -3.3230 0.5190 N.4 1 UNK 0.2472 12 C10 -1.7900 -4.5900 1.2130 C.3 1 UNK -0.0405 13 H 0.5688 -2.5689 2.1256 H 1 UNK 0.0284 14 H1 -0.6139 -3.2948 3.1875 H 1 UNK 0.0284 15 H2 -0.3437 -1.5690 3.2305 H 1 UNK 0.0284 16 H3 -1.2360 -1.3487 0.9703 H 1 UNK 0.0846 17 H4 -3.0919 -2.9137 2.7583 H 1 UNK 0.0284 18 H5 -3.5850 -1.8653 1.4504 H 1 UNK 0.0284 19 H6 -2.7950 -1.1946 2.8573 H 1 UNK 0.0284 20 H7 0.0179 -4.1432 -2.2697 H 1 UNK 0.0322 21 H8 -0.3077 -5.4221 -1.1825 H 1 UNK 0.0322 22 H9 -2.5970 -5.0852 -1.4700 H 1 UNK 0.0322 23 H10 -2.2697 -3.8766 -2.6343 H 1 UNK 0.0322 24 H11 -3.4428 -3.1659 -0.2272 H 1 UNK 0.0852 25 H12 -2.3077 -1.8674 -2.3337 H 1 UNK 0.0320 26 H13 -3.0376 -1.0910 -0.9251 H 1 UNK 0.0320 27 H14 -0.9954 -0.6086 0.0394 H 1 UNK 0.0269 28 H15 -0.6700 -0.3777 -1.6833 H 1 UNK 0.0269 29 H16 1.0376 -1.7079 -0.2593 H 1 UNK 0.0320 30 H17 0.5654 -2.3097 -1.8527 H 1 UNK 0.0320 31 H18 0.5727 -3.7941 0.4238 H 1 UNK 0.0852 32 H19 -1.8029 -5.3912 0.5039 H 1 UNK 0.0778 33 H20 -2.7485 -4.5136 1.6824 H 1 UNK 0.0778 34 H21 -1.0437 -4.7826 1.9552 H 1 UNK 0.0778 @BOND 1 5 4 1 2 5 6 1 3 4 10 1 4 7 8 1 5 7 6 1 6 8 9 1 7 9 10 1 8 6 11 1 9 10 11 1 10 11 12 1 11 11 2 1 12 2 3 1 13 2 1 1 14 1 13 1 15 1 14 1 16 1 15 1 17 2 16 1 18 3 17 1 19 3 18 1 20 3 19 1 21 4 20 1 22 4 21 1 23 5 22 1 24 5 23 1 25 6 24 1 26 7 25 1 27 7 26 1 28 8 27 1 29 8 28 1 30 9 29 1 31 9 30 1 32 10 31 1 33 12 32 1 34 12 33 1 35 12 34 1 @MOLECULE FDBF00734 21 21 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.0500 1.0240 1.0770 C.3 1 UNK 0.0561 2 O 0.4000 0.5480 2.3480 O.3 1 UNK -0.3940 3 O1 -0.6030 -0.0180 -1.8270 O.co2 1 UNK -0.5491 4 C1 0.3610 0.8060 -1.3900 C.2 1 UNK 0.0513 5 O2 0.7490 1.7140 -2.1080 O.co2 1 UNK -0.5491 6 C2 0.9490 0.5980 -0.0160 C.3 1 UNK 0.0467 7 C3 2.3460 2.6980 0.2820 C.ar 1 UNK -0.0579 8 C4 2.2890 1.3060 0.1630 C.ar 1 UNK -0.0366 9 C5 3.4650 0.5530 0.2090 C.ar 1 UNK -0.0579 10 C6 4.6970 1.1900 0.3730 C.ar 1 UNK -0.0615 11 C7 4.7540 2.5810 0.4900 C.ar 1 UNK -0.0617 12 C8 3.5790 3.3350 0.4450 C.ar 1 UNK -0.0615 13 H -1.0124 0.6091 0.8614 H 1 UNK 0.0567 14 H1 -0.1181 2.0916 1.1005 H 1 UNK 0.0567 15 H2 0.4619 -0.4198 2.3274 H 1 UNK 0.2094 16 H3 1.1399 -0.4501 0.0841 H 1 UNK 0.0431 17 H4 1.4777 3.2548 0.2495 H 1 UNK 0.0620 18 H5 3.4232 -0.4745 0.1217 H 1 UNK 0.0620 19 H6 5.5652 0.6332 0.4078 H 1 UNK 0.0618 20 H7 5.6646 3.0516 0.6097 H 1 UNK 0.0618 21 H8 3.6215 4.3624 0.5321 H 1 UNK 0.0618 @BOND 1 5 4 ar 2 3 4 ar 3 4 6 1 4 6 8 1 5 6 1 1 6 8 9 ar 7 8 7 ar 8 9 10 ar 9 7 12 ar 10 10 11 ar 11 12 11 ar 12 1 2 1 13 1 13 1 14 1 14 1 15 2 15 1 16 6 16 1 17 7 17 1 18 9 18 1 19 10 19 1 20 11 20 1 21 12 21 1 @MOLECULE FDBF00735 40 41 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.3810 -2.4320 2.5990 C.3 1 UNK -0.0218 2 C1 -1.4680 -2.2350 1.5230 C.3 1 UNK -0.0246 3 C2 -2.8400 -2.0370 2.1990 C.3 1 UNK -0.0218 4 C3 -0.5450 -4.4010 -1.3970 C.3 1 UNK -0.0044 5 C4 -2.0500 -4.1800 -1.6320 C.3 1 UNK -0.0044 6 C5 -2.4380 -3.1120 -0.5910 C.3 1 UNK -0.0152 7 C6 -2.2580 -1.7360 -1.2730 C.3 1 UNK 0.0278 8 C7 -0.9060 -1.0840 -0.9150 C.3 1 UNK 0.1133 9 C8 0.2440 -2.1140 -0.8510 C.3 1 UNK 0.0278 10 C9 -0.2060 -3.4550 -0.2270 C.3 1 UNK -0.0152 11 N -1.4790 -3.3230 0.5190 N.4 1 UNK 0.2473 12 C10 -1.7900 -4.5900 1.2130 C.3 1 UNK -0.0405 13 O -0.6030 -0.0180 -1.8270 O.3 1 UNK -0.4611 14 C11 0.3610 0.8060 -1.3900 C.2 1 UNK 0.3042 15 O1 0.7490 1.7140 -2.1080 O.2 1 UNK -0.2512 16 C12 0.9490 0.5980 -0.0160 C.3 1 UNK 0.0332 17 H 0.5688 -2.5689 2.1256 H 1 UNK 0.0284 18 H1 -0.6139 -3.2948 3.1875 H 1 UNK 0.0284 19 H2 -0.3437 -1.5690 3.2305 H 1 UNK 0.0284 20 H3 -1.2360 -1.3487 0.9703 H 1 UNK 0.0846 21 H4 -3.0919 -2.9137 2.7583 H 1 UNK 0.0284 22 H5 -3.5850 -1.8653 1.4504 H 1 UNK 0.0284 23 H6 -2.7950 -1.1946 2.8573 H 1 UNK 0.0284 24 H7 0.0179 -4.1432 -2.2697 H 1 UNK 0.0322 25 H8 -0.3077 -5.4221 -1.1825 H 1 UNK 0.0322 26 H9 -2.5970 -5.0852 -1.4700 H 1 UNK 0.0322 27 H10 -2.2697 -3.8766 -2.6343 H 1 UNK 0.0322 28 H11 -3.4428 -3.1659 -0.2272 H 1 UNK 0.0853 29 H12 -2.3077 -1.8674 -2.3337 H 1 UNK 0.0356 30 H13 -3.0376 -1.0910 -0.9251 H 1 UNK 0.0356 31 H14 -1.0003 -0.6718 0.0679 H 1 UNK 0.0738 32 H15 1.0376 -1.7079 -0.2593 H 1 UNK 0.0356 33 H16 0.5654 -2.3097 -1.8527 H 1 UNK 0.0356 34 H17 0.5727 -3.7941 0.4238 H 1 UNK 0.0853 35 H18 -1.8029 -5.3912 0.5039 H 1 UNK 0.0778 36 H19 -2.7485 -4.5136 1.6824 H 1 UNK 0.0778 37 H20 -1.0437 -4.7826 1.9552 H 1 UNK 0.0778 38 H21 1.6986 1.3393 0.1671 H 1 UNK 0.0342 39 H22 1.3891 -0.3757 0.0400 H 1 UNK 0.0342 40 H23 0.1763 0.6829 0.7192 H 1 UNK 0.0342 @BOND 1 15 14 2 2 13 14 1 3 13 8 1 4 5 4 1 5 5 6 1 6 4 10 1 7 14 16 1 8 7 8 1 9 7 6 1 10 8 9 1 11 9 10 1 12 6 11 1 13 10 11 1 14 11 12 1 15 11 2 1 16 2 3 1 17 2 1 1 18 1 17 1 19 1 18 1 20 1 19 1 21 2 20 1 22 3 21 1 23 3 22 1 24 3 23 1 25 4 24 1 26 4 25 1 27 5 26 1 28 5 27 1 29 6 28 1 30 7 29 1 31 7 30 1 32 8 31 1 33 9 32 1 34 9 33 1 35 10 34 1 36 12 35 1 37 12 36 1 38 12 37 1 39 16 38 1 40 16 39 1 41 16 40 1 @MOLECULE FDBF00736 10 9 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.6460 0.7680 -2.4420 O.2 1 UNK -0.3010 2 C -0.5310 1.2300 -1.3030 C.2 1 UNK 0.1200 3 C1 -0.7160 2.7300 -1.0690 C.3 1 UNK -0.0001 4 C2 -1.5770 3.3840 -2.1380 C.3 1 UNK -0.0588 5 H -0.3107 0.6059 -0.5111 H 1 UNK 0.1026 6 H1 -1.1828 2.8738 -0.1170 H 1 UNK 0.0336 7 H2 0.2510 3.1866 -1.1059 H 1 UNK 0.0336 8 H3 -2.5537 2.9471 -2.1259 H 1 UNK 0.0234 9 H4 -1.1301 3.2320 -3.0982 H 1 UNK 0.0234 10 H5 -1.6531 4.4332 -1.9421 H 1 UNK 0.0234 @BOND 1 1 2 2 2 4 3 1 3 2 3 1 4 2 5 1 5 3 6 1 6 3 7 1 7 4 8 1 8 4 9 1 9 4 10 1 @MOLECULE FDBF00737 17 17 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.6460 0.7680 -2.4420 O.2 1 UNK -0.3007 2 C -0.5310 1.2300 -1.3030 C.2 1 UNK 0.1246 3 C1 -0.3240 0.3060 -0.0450 C.3 1 UNK 0.0280 4 C2 -1.7770 -0.1130 0.3500 C.ar 1 UNK -0.0405 5 C3 -2.4940 -0.8250 -0.5620 C.ar 1 UNK -0.0582 6 C4 -3.7910 -1.1990 -0.2090 C.ar 1 UNK -0.0615 7 C5 -4.3040 -0.8420 1.0370 C.ar 1 UNK -0.0617 8 C6 -3.5220 -0.1110 1.9310 C.ar 1 UNK -0.0615 9 C7 -2.2250 0.2630 1.5790 C.ar 1 UNK -0.0582 10 H -0.5718 2.2528 -1.1714 H 1 UNK 0.1030 11 H1 0.1474 0.8444 0.7505 H 1 UNK 0.0387 12 H2 0.3092 -0.5327 -0.2462 H 1 UNK 0.0387 13 H3 -2.0938 -1.0783 -1.4789 H 1 UNK 0.0620 14 H4 -4.3703 -1.7397 -0.8701 H 1 UNK 0.0618 15 H5 -5.2633 -1.1188 1.2982 H 1 UNK 0.0618 16 H6 -3.9029 0.1533 2.8530 H 1 UNK 0.0618 17 H7 -1.6287 0.8035 2.2250 H 1 UNK 0.0620 @BOND 1 1 2 2 2 2 3 1 3 5 6 ar 4 5 4 ar 5 6 7 ar 6 3 4 1 7 4 9 ar 8 7 8 ar 9 9 8 ar 10 2 10 1 11 3 11 1 12 3 12 1 13 5 13 1 14 6 14 1 15 7 15 1 16 8 16 1 17 9 17 1 @MOLECULE FDBF00738 13 12 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.6460 0.7680 -2.4420 O.2 1 UNK -0.2977 2 C -0.5310 1.2300 -1.3030 C.2 1 UNK 0.1301 3 C1 -0.3240 0.3060 -0.0450 C.3 1 UNK -0.0061 4 C2 -0.7160 2.7300 -1.0690 C.3 1 UNK 0.0027 5 C3 -1.5770 3.3840 -2.1380 C.3 1 UNK -0.0586 6 H -0.2094 -0.7092 -0.3631 H 1 UNK 0.0306 7 H1 -1.1750 0.3841 0.5988 H 1 UNK 0.0306 8 H2 0.5531 0.6151 0.4842 H 1 UNK 0.0306 9 H3 -1.1828 2.8738 -0.1170 H 1 UNK 0.0339 10 H4 0.2510 3.1866 -1.1059 H 1 UNK 0.0339 11 H5 -2.5537 2.9471 -2.1259 H 1 UNK 0.0234 12 H6 -1.1301 3.2320 -3.0982 H 1 UNK 0.0234 13 H7 -1.6531 4.4332 -1.9421 H 1 UNK 0.0234 @BOND 1 1 2 2 2 5 4 1 3 2 4 1 4 2 3 1 5 3 6 1 6 3 7 1 7 3 8 1 8 4 9 1 9 4 10 1 10 5 11 1 11 5 12 1 12 5 13 1 @MOLECULE FDBF00739 20 19 0 0 0 SMALL GASTEIGER @ATOM 1 N 2.7800 0.5840 0.5630 N.4 1 UNK 0.2327 2 C 2.9020 -0.2570 1.7530 C.3 1 UNK -0.0431 3 C1 4.0820 1.1320 0.1870 C.3 1 UNK -0.0431 4 C2 0.4020 1.1110 1.0980 C.3 1 UNK -0.0219 5 C3 1.8200 1.6630 0.7980 C.3 1 UNK -0.0271 6 C4 2.3220 2.5070 1.9730 C.3 1 UNK -0.0219 7 H 2.4388 0.0078 -0.2064 H 1 UNK 0.2030 8 H1 3.2594 0.3326 2.5713 H 1 UNK 0.0777 9 H2 3.5910 -1.0522 1.5586 H 1 UNK 0.0777 10 H3 1.9449 -0.6667 1.9998 H 1 UNK 0.0777 11 H4 4.4563 1.7405 0.9835 H 1 UNK 0.0777 12 H5 3.9772 1.7261 -0.6967 H 1 UNK 0.0777 13 H6 4.7655 0.3305 -0.0010 H 1 UNK 0.0777 14 H7 0.0650 0.5241 0.2692 H 1 UNK 0.0284 15 H8 -0.2724 1.9267 1.2551 H 1 UNK 0.0284 16 H9 0.4351 0.5013 1.9767 H 1 UNK 0.0284 17 H10 1.7431 2.2617 -0.0855 H 1 UNK 0.0845 18 H11 2.3932 1.8944 2.8474 H 1 UNK 0.0284 19 H12 1.6374 3.3091 2.1542 H 1 UNK 0.0284 20 H13 3.2862 2.9072 1.7384 H 1 UNK 0.0284 @BOND 1 3 1 1 2 1 5 1 3 1 2 1 4 5 4 1 5 5 6 1 6 1 7 1 7 2 8 1 8 2 9 1 9 2 10 1 10 3 11 1 11 3 12 1 12 3 13 1 13 4 14 1 14 4 15 1 15 4 16 1 16 5 17 1 17 6 18 1 18 6 19 1 19 6 20 1 @MOLECULE FDBF00740 20 20 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 0.1274 3 C1 0.4020 1.1110 1.0980 C.3 1 UNK -0.0519 4 C2 -0.3240 0.3060 -0.0450 C.3 1 UNK 0.0367 5 C3 -1.7770 -0.1130 0.3500 C.ar 1 UNK -0.0377 6 C4 -2.4940 -0.8250 -0.5620 C.ar 1 UNK -0.0579 7 C5 -3.7910 -1.1990 -0.2090 C.ar 1 UNK -0.0615 8 C6 -4.3040 -0.8420 1.0370 C.ar 1 UNK -0.0617 9 C7 -3.5220 -0.1110 1.9310 C.ar 1 UNK -0.0615 10 C8 -2.2250 0.2630 1.5790 C.ar 1 UNK -0.0579 11 H -0.5718 2.2528 -1.1714 H 1 UNK 0.1032 12 H1 1.3890 1.3728 0.7783 H 1 UNK 0.0239 13 H2 0.4611 0.5057 1.9784 H 1 UNK 0.0239 14 H3 -0.1509 2.0013 1.3137 H 1 UNK 0.0239 15 H4 0.2937 -0.5479 -0.2296 H 1 UNK 0.0420 16 H5 -2.0938 -1.0783 -1.4789 H 1 UNK 0.0620 17 H6 -4.3703 -1.7397 -0.8701 H 1 UNK 0.0618 18 H7 -5.2633 -1.1188 1.2982 H 1 UNK 0.0618 19 H8 -3.9029 0.1533 2.8530 H 1 UNK 0.0618 20 H9 -1.6287 0.8035 2.2250 H 1 UNK 0.0620 @BOND 1 1 2 2 2 2 4 1 3 6 7 ar 4 6 5 ar 5 7 8 ar 6 4 5 1 7 4 3 1 8 5 10 ar 9 8 9 ar 10 10 9 ar 11 2 11 1 12 3 12 1 13 3 13 1 14 3 14 1 15 4 15 1 16 6 16 1 17 7 17 1 18 8 18 1 19 9 19 1 20 10 20 1 @MOLECULE FDBF00741 20 20 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 0.1274 3 C1 0.4020 1.1110 1.0980 C.3 1 UNK -0.0519 4 C2 -0.3240 0.3060 -0.0450 C.3 1 UNK 0.0367 5 C3 0.5290 -0.9620 -0.3340 C.ar 1 UNK -0.0377 6 C4 0.2150 -2.1050 0.3400 C.ar 1 UNK -0.0579 7 C5 0.9810 -3.2420 0.0810 C.ar 1 UNK -0.0615 8 C6 2.0260 -3.1830 -0.8400 C.ar 1 UNK -0.0617 9 C7 2.3060 -1.9880 -1.5030 C.ar 1 UNK -0.0615 10 C8 1.5400 -0.8510 -1.2440 C.ar 1 UNK -0.0579 11 H -0.5718 2.2528 -1.1714 H 1 UNK 0.1032 12 H1 -0.1589 1.9937 1.3241 H 1 UNK 0.0239 13 H2 1.3836 1.3857 0.7726 H 1 UNK 0.0239 14 H3 0.4744 0.5003 1.9737 H 1 UNK 0.0239 15 H4 -1.3045 -0.0096 0.2445 H 1 UNK 0.0420 16 H5 -0.5624 -2.1283 1.0183 H 1 UNK 0.0620 17 H6 0.7741 -4.1264 0.5710 H 1 UNK 0.0618 18 H7 2.5928 -4.0239 -1.0314 H 1 UNK 0.0618 19 H8 3.0795 -1.9450 -2.1848 H 1 UNK 0.0618 20 H9 1.7312 0.0425 -1.7237 H 1 UNK 0.0620 @BOND 1 1 2 2 2 9 10 ar 3 9 8 ar 4 2 4 1 5 10 5 ar 6 8 7 ar 7 5 4 1 8 5 6 ar 9 4 3 1 10 7 6 ar 11 2 11 1 12 3 12 1 13 3 13 1 14 3 14 1 15 4 15 1 16 6 16 1 17 7 17 1 18 8 18 1 19 9 19 1 20 10 20 1 @MOLECULE FDBF00742 16 15 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.6460 0.7680 -2.4420 O.2 1 UNK -0.3010 2 C -0.5310 1.2300 -1.3030 C.2 1 UNK 0.1203 3 C1 0.4020 1.1110 1.0980 C.3 1 UNK -0.0469 4 C2 -0.3240 0.3060 -0.0450 C.3 1 UNK 0.0028 5 C3 1.8200 1.6630 0.7980 C.3 1 UNK -0.0555 6 C4 2.3220 2.5070 1.9730 C.3 1 UNK -0.0653 7 H -0.5718 2.2528 -1.1714 H 1 UNK 0.1026 8 H1 0.4837 0.4618 1.9446 H 1 UNK 0.0269 9 H2 -0.2031 1.9813 1.2440 H 1 UNK 0.0269 10 H3 0.2738 -0.5380 -0.3192 H 1 UNK 0.0339 11 H4 -1.2776 -0.0259 0.3090 H 1 UNK 0.0339 12 H5 1.7834 2.2701 -0.0823 H 1 UNK 0.0263 13 H6 2.4889 0.8412 0.6493 H 1 UNK 0.0263 14 H7 1.6584 3.3318 2.1289 H 1 UNK 0.0230 15 H8 3.3028 2.8747 1.7547 H 1 UNK 0.0230 16 H9 2.3555 1.9043 2.8565 H 1 UNK 0.0230 @BOND 1 1 2 2 2 2 4 1 3 4 3 1 4 5 3 1 5 5 6 1 6 2 7 1 7 3 8 1 8 3 9 1 9 4 10 1 10 4 11 1 11 5 12 1 12 5 13 1 13 6 14 1 14 6 15 1 15 6 16 1 @MOLECULE FDBF00743 16 15 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.6460 0.7680 -2.4420 O.2 1 UNK -0.2974 2 C -0.5310 1.2300 -1.3030 C.2 1 UNK 0.1329 3 C1 0.4020 1.1110 1.0980 C.3 1 UNK -0.0586 4 C2 -0.3240 0.3060 -0.0450 C.3 1 UNK 0.0030 5 C3 -0.7160 2.7300 -1.0690 C.3 1 UNK 0.0030 6 C4 -1.5770 3.3840 -2.1380 C.3 1 UNK -0.0586 7 H 0.5391 0.4770 1.9490 H 1 UNK 0.0234 8 H1 -0.1950 1.9549 1.3744 H 1 UNK 0.0234 9 H2 1.3550 1.4479 0.7470 H 1 UNK 0.0234 10 H3 0.2738 -0.5380 -0.3192 H 1 UNK 0.0339 11 H4 -1.2776 -0.0259 0.3090 H 1 UNK 0.0339 12 H5 -1.1828 2.8738 -0.1170 H 1 UNK 0.0339 13 H6 0.2510 3.1866 -1.1059 H 1 UNK 0.0339 14 H7 -2.5537 2.9471 -2.1259 H 1 UNK 0.0234 15 H8 -1.1301 3.2320 -3.0982 H 1 UNK 0.0234 16 H9 -1.6531 4.4332 -1.9421 H 1 UNK 0.0234 @BOND 1 1 2 2 2 6 5 1 3 2 5 1 4 2 4 1 5 4 3 1 6 3 7 1 7 3 8 1 8 3 9 1 9 4 10 1 10 4 11 1 11 5 12 1 12 5 13 1 13 6 14 1 14 6 15 1 15 6 16 1 @MOLECULE FDBF00744 23 23 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.6460 0.7680 -2.4420 O.2 1 UNK -0.2971 2 C -0.5310 1.2300 -1.3030 C.2 1 UNK 0.1374 3 C1 -0.3240 0.3060 -0.0450 C.3 1 UNK 0.0310 4 C2 -1.7770 -0.1130 0.3500 C.ar 1 UNK -0.0403 5 C3 -2.4940 -0.8250 -0.5620 C.ar 1 UNK -0.0582 6 C4 -3.7910 -1.1990 -0.2090 C.ar 1 UNK -0.0615 7 C5 -4.3040 -0.8420 1.0370 C.ar 1 UNK -0.0617 8 C6 -3.5220 -0.1110 1.9310 C.ar 1 UNK -0.0615 9 C7 -2.2250 0.2630 1.5790 C.ar 1 UNK -0.0582 10 C8 -0.7160 2.7300 -1.0690 C.3 1 UNK 0.0033 11 C9 -1.5770 3.3840 -2.1380 C.3 1 UNK -0.0586 12 H 0.1474 0.8444 0.7505 H 1 UNK 0.0390 13 H1 0.3092 -0.5327 -0.2462 H 1 UNK 0.0390 14 H2 -2.0938 -1.0783 -1.4789 H 1 UNK 0.0620 15 H3 -4.3703 -1.7397 -0.8701 H 1 UNK 0.0618 16 H4 -5.2633 -1.1188 1.2982 H 1 UNK 0.0618 17 H5 -3.9029 0.1533 2.8530 H 1 UNK 0.0618 18 H6 -1.6287 0.8035 2.2250 H 1 UNK 0.0620 19 H7 -1.1828 2.8738 -0.1170 H 1 UNK 0.0339 20 H8 0.2510 3.1866 -1.1059 H 1 UNK 0.0339 21 H9 -2.5537 2.9471 -2.1259 H 1 UNK 0.0234 22 H10 -1.1301 3.2320 -3.0982 H 1 UNK 0.0234 23 H11 -1.6531 4.4332 -1.9421 H 1 UNK 0.0234 @BOND 1 1 2 2 2 11 10 1 3 2 10 1 4 2 3 1 5 5 6 ar 6 5 4 ar 7 6 7 ar 8 3 4 1 9 4 9 ar 10 7 8 ar 11 9 8 ar 12 3 12 1 13 3 13 1 14 5 14 1 15 6 15 1 16 7 16 1 17 8 17 1 18 9 18 1 19 10 19 1 20 10 20 1 21 11 21 1 22 11 22 1 23 11 23 1 @MOLECULE FDBF00745 23 22 0 0 0 SMALL GASTEIGER @ATOM 1 N 2.7800 0.5840 0.5630 N.4 1 UNK 0.2329 2 C 2.9020 -0.2570 1.7530 C.3 1 UNK -0.0431 3 C1 4.0820 1.1320 0.1870 C.3 1 UNK -0.0431 4 C2 0.4020 1.1110 1.0980 C.3 1 UNK -0.0128 5 C3 -0.3240 0.3060 -0.0450 C.3 1 UNK -0.0602 6 C4 1.8200 1.6630 0.7980 C.3 1 UNK -0.0245 7 C5 2.3220 2.5070 1.9730 C.3 1 UNK -0.0216 8 H 2.4388 0.0078 -0.2064 H 1 UNK 0.2030 9 H1 3.2594 0.3326 2.5713 H 1 UNK 0.0777 10 H2 3.5910 -1.0522 1.5586 H 1 UNK 0.0777 11 H3 1.9449 -0.6667 1.9998 H 1 UNK 0.0777 12 H4 4.4563 1.7405 0.9835 H 1 UNK 0.0777 13 H5 3.9772 1.7261 -0.6967 H 1 UNK 0.0777 14 H6 4.7655 0.3305 -0.0010 H 1 UNK 0.0777 15 H7 0.4837 0.4618 1.9446 H 1 UNK 0.0317 16 H8 -0.2031 1.9813 1.2440 H 1 UNK 0.0317 17 H9 0.2236 -0.5892 -0.2539 H 1 UNK 0.0232 18 H10 -0.3743 0.9077 -0.9284 H 1 UNK 0.0232 19 H11 -1.3144 0.0528 0.2709 H 1 UNK 0.0232 20 H12 1.7431 2.2617 -0.0855 H 1 UNK 0.0848 21 H13 2.3932 1.8944 2.8474 H 1 UNK 0.0284 22 H14 1.6374 3.3091 2.1542 H 1 UNK 0.0284 23 H15 3.2862 2.9072 1.7384 H 1 UNK 0.0284 @BOND 1 5 4 1 2 3 1 1 3 1 6 1 4 1 2 1 5 6 4 1 6 6 7 1 7 1 8 1 8 2 9 1 9 2 10 1 10 2 11 1 11 3 12 1 12 3 13 1 13 3 14 1 14 4 15 1 15 4 16 1 16 5 17 1 17 5 18 1 18 5 19 1 19 6 20 1 20 7 21 1 21 7 22 1 22 7 23 1 @MOLECULE FDBF00746 23 23 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.8490 1.1090 0.3460 C.3 1 UNK 0.0489 2 C1 0.1140 -0.8950 -0.1920 C.ar 1 UNK 0.1201 3 C2 0.6500 -0.1460 -1.2340 C.ar 1 UNK -0.0197 4 C3 1.8700 0.5080 -1.0580 C.ar 1 UNK -0.0547 5 C4 2.5460 0.4090 0.1580 C.ar 1 UNK -0.0384 6 C5 2.0020 -0.3440 1.1980 C.ar 1 UNK -0.0547 7 C6 0.7820 -0.9980 1.0230 C.ar 1 UNK -0.0197 8 C7 -1.8900 -1.7110 0.7950 C.3 1 UNK 0.0788 9 O 4.9780 -0.8560 -0.5230 O.2 1 UNK -0.2757 10 C8 5.0570 0.2710 -0.0400 C.2 1 UNK 0.2148 11 N 6.2520 0.9130 0.2040 N.am 1 UNK -0.3291 12 O1 -1.0830 -1.5380 -0.3660 O.3 1 UNK -0.4951 13 H 3.8463 1.9940 -0.2554 H 1 UNK 0.0407 14 H1 3.9395 1.3237 1.3903 H 1 UNK 0.0407 15 H2 0.1480 -0.0742 -2.1328 H 1 UNK 0.0654 16 H3 2.2723 1.0652 -1.8279 H 1 UNK 0.0622 17 H4 2.5021 -0.4176 2.0977 H 1 UNK 0.0622 18 H5 0.3775 -1.5554 1.7916 H 1 UNK 0.0654 19 H6 -2.7915 -2.2226 0.5297 H 1 UNK 0.0660 20 H7 -2.1314 -0.7537 1.2075 H 1 UNK 0.0660 21 H8 -1.3533 -2.2867 1.5199 H 1 UNK 0.0660 22 H9 7.1032 0.4656 -0.0071 H 1 UNK 0.1449 23 H10 6.2544 1.8189 0.5894 H 1 UNK 0.1449 @BOND 1 3 4 ar 2 3 2 ar 3 4 5 ar 4 9 10 2 5 12 2 1 6 12 8 1 7 2 7 ar 8 10 11 am 9 10 1 1 10 5 1 1 11 5 6 ar 12 7 6 ar 13 1 13 1 14 1 14 1 15 3 15 1 16 4 16 1 17 6 17 1 18 7 18 1 19 8 19 1 20 8 20 1 21 8 21 1 22 11 22 1 23 11 23 1 @MOLECULE FDBF00747 22 22 0 0 0 SMALL GASTEIGER @ATOM 1 O 10.4880 1.5810 2.0510 O.3 1 UNK -0.3783 2 C 10.2270 2.8640 2.6290 C.3 1 UNK 0.0369 3 Cl 11.7120 -1.1660 2.5460 Cl 1 UNK -0.1191 4 C1 10.0420 -0.8000 2.1010 C.3 1 UNK 0.0601 5 C2 9.6420 0.5880 2.6450 C.3 1 UNK 0.0745 6 C3 8.1680 0.8880 2.3030 C.3 1 UNK -0.0252 7 C4 7.2530 -0.2220 2.8570 C.3 1 UNK -0.0506 8 C5 7.6520 -1.5940 2.2810 C.3 1 UNK -0.0516 9 C6 9.1130 -1.8950 2.6640 C.3 1 UNK -0.0343 10 H 10.8644 3.5951 2.1772 H 1 UNK 0.0524 11 H1 10.4172 2.8265 3.6813 H 1 UNK 0.0524 12 H2 9.2043 3.1297 2.4606 H 1 UNK 0.0524 13 H3 9.9498 -0.7804 1.0352 H 1 UNK 0.0491 14 H4 9.7563 0.6009 3.7088 H 1 UNK 0.0610 15 H5 8.0559 0.9400 1.2402 H 1 UNK 0.0291 16 H6 7.8909 1.8212 2.7472 H 1 UNK 0.0291 17 H7 7.3402 -0.2497 3.9231 H 1 UNK 0.0266 18 H8 6.2435 -0.0097 2.5727 H 1 UNK 0.0266 19 H9 7.0125 -2.3515 2.6837 H 1 UNK 0.0266 20 H10 7.5538 -1.5803 1.2156 H 1 UNK 0.0266 21 H11 9.2017 -1.9213 3.7300 H 1 UNK 0.0280 22 H12 9.3961 -2.8414 2.2529 H 1 UNK 0.0280 @BOND 1 1 2 1 2 1 5 1 3 4 3 1 4 4 5 1 5 4 9 1 6 8 9 1 7 8 7 1 8 6 5 1 9 6 7 1 10 2 10 1 11 2 11 1 12 2 12 1 13 4 13 1 14 5 14 1 15 6 15 1 16 6 16 1 17 7 17 1 18 7 18 1 19 8 19 1 20 8 20 1 21 9 21 1 22 9 22 1 @MOLECULE FDBF00748 29 29 0 0 0 SMALL GASTEIGER @ATOM 1 C 5.7830 0.0140 2.6410 C.2 1 UNK -0.0850 2 C1 5.2190 0.7710 1.6940 C.2 1 UNK -0.0908 3 C2 3.7230 0.8750 1.6330 C.3 1 UNK -0.0468 4 O 10.4880 1.5810 2.0510 O.3 1 UNK -0.3783 5 C3 10.2270 2.8640 2.6290 C.3 1 UNK 0.0369 6 Cl 11.7120 -1.1660 2.5460 Cl 1 UNK -0.1191 7 C4 10.0420 -0.8000 2.1010 C.3 1 UNK 0.0601 8 C5 9.6420 0.5880 2.6450 C.3 1 UNK 0.0750 9 C6 8.1680 0.8880 2.3030 C.3 1 UNK -0.0190 10 C7 7.2530 -0.2220 2.8570 C.3 1 UNK -0.0205 11 C8 7.6520 -1.5940 2.2810 C.3 1 UNK -0.0453 12 C9 9.1130 -1.8950 2.6640 C.3 1 UNK -0.0337 13 H 5.1401 -0.4598 3.2947 H 1 UNK 0.0572 14 H1 5.8056 1.2779 1.0129 H 1 UNK 0.0566 15 H2 3.2923 0.2843 2.4143 H 1 UNK 0.0272 16 H3 3.3790 0.5178 0.6849 H 1 UNK 0.0272 17 H4 3.4312 1.8970 1.7563 H 1 UNK 0.0272 18 H5 10.8644 3.5951 2.1772 H 1 UNK 0.0524 19 H6 10.4172 2.8265 3.6813 H 1 UNK 0.0524 20 H7 9.2043 3.1297 2.4606 H 1 UNK 0.0524 21 H8 9.9498 -0.7804 1.0352 H 1 UNK 0.0491 22 H9 9.7563 0.6009 3.7088 H 1 UNK 0.0610 23 H10 8.0559 0.9400 1.2402 H 1 UNK 0.0296 24 H11 7.8909 1.8212 2.7472 H 1 UNK 0.0296 25 H12 7.4035 -0.2055 3.9162 H 1 UNK 0.0344 26 H13 7.0125 -2.3515 2.6837 H 1 UNK 0.0271 27 H14 7.5538 -1.5803 1.2156 H 1 UNK 0.0271 28 H15 9.2017 -1.9213 3.7300 H 1 UNK 0.0280 29 H16 9.3961 -2.8414 2.2529 H 1 UNK 0.0280 @BOND 1 3 2 1 2 2 1 2 3 4 5 1 4 4 8 1 5 7 6 1 6 7 8 1 7 7 12 1 8 11 12 1 9 11 10 1 10 9 8 1 11 9 10 1 12 1 10 1 13 1 13 1 14 2 14 1 15 3 15 1 16 3 16 1 17 3 17 1 18 5 18 1 19 5 19 1 20 5 20 1 21 7 21 1 22 8 22 1 23 9 23 1 24 9 24 1 25 10 25 1 26 11 26 1 27 11 27 1 28 12 28 1 29 12 29 1 @MOLECULE FDBF00749 18 18 0 0 0 SMALL GASTEIGER @ATOM 1 Cl 11.7120 -1.1660 2.5460 Cl 1 UNK -0.1218 2 C 10.0420 -0.8000 2.1010 C.3 1 UNK 0.0340 3 C1 9.6420 0.5880 2.6450 C.3 1 UNK -0.0367 4 C2 8.1680 0.8880 2.3030 C.3 1 UNK -0.0517 5 C3 7.2530 -0.2220 2.8570 C.3 1 UNK -0.0530 6 C4 7.6520 -1.5940 2.2810 C.3 1 UNK -0.0517 7 C5 9.1130 -1.8950 2.6640 C.3 1 UNK -0.0367 8 H 9.9498 -0.7804 1.0352 H 1 UNK 0.0465 9 H1 10.2670 1.3351 2.2021 H 1 UNK 0.0279 10 H2 9.7628 0.5951 3.7081 H 1 UNK 0.0279 11 H3 8.0559 0.9400 1.2402 H 1 UNK 0.0266 12 H4 7.8909 1.8212 2.7472 H 1 UNK 0.0266 13 H5 6.2396 -0.0091 2.5875 H 1 UNK 0.0265 14 H6 7.3551 -0.2528 3.9217 H 1 UNK 0.0265 15 H7 7.5571 -1.5767 1.2154 H 1 UNK 0.0266 16 H8 7.0110 -2.3526 2.6792 H 1 UNK 0.0266 17 H9 9.2017 -1.9213 3.7300 H 1 UNK 0.0279 18 H10 9.3961 -2.8414 2.2529 H 1 UNK 0.0279 @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 1 8 2 8 1 9 3 9 1 10 3 10 1 11 4 11 1 12 4 12 1 13 5 13 1 14 5 14 1 15 6 15 1 16 6 16 1 17 7 17 1 18 7 18 1 @MOLECULE FDBF00750 21 21 0 0 0 SMALL GASTEIGER @ATOM 1 O 5.6800 -1.1960 -0.9110 O.3 1 UNK -0.4945 2 C 6.2570 -2.2510 -0.1450 C.3 1 UNK 0.0788 3 N 3.0760 1.3690 1.0720 N.ar 1 UNK -0.2625 4 C1 2.6470 0.2490 0.4560 C.ar 1 UNK 0.0339 5 C2 3.4640 -0.6380 -0.2170 C.ar 1 UNK 0.0095 6 C3 4.8250 -0.3550 -0.2620 C.ar 1 UNK 0.1287 7 C4 5.3120 0.7890 0.3600 C.ar 1 UNK 0.0095 8 C5 4.4040 1.6110 1.0080 C.ar 1 UNK 0.0339 9 C6 2.9170 -1.8600 -0.8760 C.3 1 UNK -0.0348 10 C7 6.7600 1.1360 0.3410 C.3 1 UNK -0.0348 11 H 6.9031 -2.8326 -0.7688 H 1 UNK 0.0660 12 H1 5.4801 -2.8754 0.2441 H 1 UNK 0.0660 13 H2 6.8208 -1.8368 0.6646 H 1 UNK 0.0660 14 H3 1.6370 0.0398 0.4898 H 1 UNK 0.0833 15 H4 4.7641 2.4605 1.4703 H 1 UNK 0.0833 16 H5 3.7148 -2.4043 -1.3365 H 1 UNK 0.0279 17 H6 2.2035 -1.5746 -1.6206 H 1 UNK 0.0279 18 H7 2.4404 -2.4773 -0.1434 H 1 UNK 0.0279 19 H8 7.2988 0.3883 -0.2026 H 1 UNK 0.0279 20 H9 7.1288 1.1827 1.3444 H 1 UNK 0.0279 21 H10 6.8928 2.0863 -0.1324 H 1 UNK 0.0279 @BOND 1 1 6 1 2 1 2 1 3 9 5 1 4 6 5 ar 5 6 7 ar 6 5 4 ar 7 10 7 1 8 7 8 ar 9 4 3 ar 10 8 3 ar 11 2 11 1 12 2 12 1 13 2 13 1 14 4 14 1 15 8 15 1 16 9 16 1 17 9 17 1 18 9 18 1 19 10 19 1 20 10 20 1 21 10 21 1 @MOLECULE FDBF00751 19 20 0 0 0 SMALL GASTEIGER @ATOM 1 O -7.1750 -0.0820 0.1900 O.3 1 UNK -0.4950 2 C -7.6180 1.1130 -0.4500 C.3 1 UNK 0.0788 3 N -2.5020 1.0080 -0.7860 N.ar 1 UNK -0.3443 4 C1 -1.3970 0.2740 -0.4570 C.ar 1 UNK 0.0944 5 N1 -1.7120 -0.8270 0.1880 N.ar 1 UNK -0.2359 6 C2 -3.0850 -0.8050 0.2820 C.ar 1 UNK 0.0890 7 C3 -3.6040 0.3370 -0.3220 C.ar 1 UNK 0.0695 8 C4 -4.9690 0.6220 -0.3770 C.ar 1 UNK 0.0055 9 C5 -5.8310 -0.3080 0.2140 C.ar 1 UNK 0.1222 10 C6 -5.3400 -1.4630 0.8280 C.ar 1 UNK -0.0178 11 C7 -3.9650 -1.7280 0.8710 C.ar 1 UNK -0.0308 12 H -8.6853 1.1698 -0.3999 H 1 UNK 0.0660 13 H1 -7.3090 1.1046 -1.4744 H 1 UNK 0.0660 14 H2 -7.1921 1.9612 0.0441 H 1 UNK 0.0660 15 H3 -2.5060 1.8654 -1.2698 H 1 UNK 0.1668 16 H4 -0.4301 0.5513 -0.6876 H 1 UNK 0.1027 17 H5 -5.3253 1.4773 -0.8316 H 1 UNK 0.0675 18 H6 -6.0000 -2.1308 1.2562 H 1 UNK 0.0655 19 H7 -3.6065 -2.5824 1.3254 H 1 UNK 0.0641 @BOND 1 3 4 ar 2 3 7 ar 3 4 5 ar 4 2 1 1 5 8 7 ar 6 8 9 ar 7 7 6 ar 8 5 6 ar 9 1 9 1 10 9 10 ar 11 6 11 ar 12 10 11 ar 13 2 12 1 14 2 13 1 15 2 14 1 16 3 15 1 17 4 16 1 18 8 17 1 19 10 18 1 20 11 19 1 @MOLECULE FDBF00752 20 20 0 0 0 SMALL GASTEIGER @ATOM 1 N 3.0760 1.3690 1.0720 N.ar 1 UNK -0.2596 2 C 2.6470 0.2490 0.4560 C.ar 1 UNK 0.0411 3 C1 3.4640 -0.6380 -0.2170 C.ar 1 UNK -0.0292 4 C2 4.8250 -0.3550 -0.2620 C.ar 1 UNK -0.0528 5 C3 5.3120 0.7890 0.3600 C.ar 1 UNK -0.0321 6 C4 4.4040 1.6110 1.0080 C.ar 1 UNK 0.0308 7 C5 2.9170 -1.8600 -0.8760 C.3 1 UNK -0.0380 8 C6 6.7600 1.1360 0.3410 C.3 1 UNK -0.0383 9 C7 1.1690 -0.0050 0.5380 C.3 1 UNK -0.0221 10 H 5.4706 -0.9915 -0.7550 H 1 UNK 0.0624 11 H1 4.7641 2.4605 1.4703 H 1 UNK 0.0832 12 H2 3.7148 -2.4043 -1.3365 H 1 UNK 0.0278 13 H3 2.2035 -1.5746 -1.6206 H 1 UNK 0.0278 14 H4 2.4404 -2.4773 -0.1434 H 1 UNK 0.0278 15 H5 7.2988 0.3883 -0.2026 H 1 UNK 0.0278 16 H6 7.1288 1.1827 1.3444 H 1 UNK 0.0278 17 H7 6.8928 2.0863 -0.1324 H 1 UNK 0.0278 18 H8 0.9338 -0.9119 0.0212 H 1 UNK 0.0293 19 H9 0.6416 0.8095 0.0872 H 1 UNK 0.0293 20 H10 0.8787 -0.0936 1.5641 H 1 UNK 0.0293 @BOND 1 7 3 1 2 4 3 ar 3 4 5 ar 4 3 2 ar 5 8 5 1 6 5 6 ar 7 2 9 1 8 2 1 ar 9 6 1 ar 10 4 10 1 11 6 11 1 12 7 12 1 13 7 13 1 14 7 14 1 15 8 15 1 16 8 16 1 17 8 17 1 18 9 18 1 19 9 19 1 20 9 20 1 @MOLECULE FDBF00753 22 22 0 0 0 SMALL GASTEIGER @ATOM 1 S 0.2800 0.7530 -0.8520 S.3 1 UNK -0.0052 2 O 0.4070 2.2560 -0.6950 O.3 1 UNK -0.3285 3 N 3.0760 1.3690 1.0720 N.ar 1 UNK -0.2585 4 C 2.6470 0.2490 0.4560 C.ar 1 UNK 0.0561 5 C1 3.4640 -0.6380 -0.2170 C.ar 1 UNK -0.0280 6 C2 4.8250 -0.3550 -0.2620 C.ar 1 UNK -0.0528 7 C3 5.3120 0.7890 0.3600 C.ar 1 UNK -0.0321 8 C4 4.4040 1.6110 1.0080 C.ar 1 UNK 0.0308 9 C5 2.9170 -1.8600 -0.8760 C.3 1 UNK -0.0380 10 C6 6.7600 1.1360 0.3410 C.3 1 UNK -0.0383 11 C7 1.1690 -0.0050 0.5380 C.3 1 UNK 0.0620 12 H -0.0578 2.6975 -1.4229 H 1 UNK 0.2273 13 H1 5.4706 -0.9915 -0.7550 H 1 UNK 0.0624 14 H2 4.7641 2.4605 1.4703 H 1 UNK 0.0832 15 H3 3.7148 -2.4043 -1.3365 H 1 UNK 0.0278 16 H4 2.2035 -1.5746 -1.6206 H 1 UNK 0.0278 17 H5 2.4404 -2.4773 -0.1434 H 1 UNK 0.0278 18 H6 7.2988 0.3883 -0.2026 H 1 UNK 0.0278 19 H7 7.1288 1.1827 1.3444 H 1 UNK 0.0278 20 H8 6.8928 2.0863 -0.1324 H 1 UNK 0.0278 21 H9 0.9973 -1.0611 0.5251 H 1 UNK 0.0463 22 H10 0.8051 0.4312 1.4447 H 1 UNK 0.0463 @BOND 1 9 5 1 2 1 2 1 3 1 11 1 4 6 5 ar 5 6 7 ar 6 5 4 ar 7 10 7 1 8 7 8 ar 9 4 11 1 10 4 3 ar 11 8 3 ar 12 2 12 1 13 6 13 1 14 8 14 1 15 9 15 1 16 9 16 1 17 9 17 1 18 10 18 1 19 10 19 1 20 10 20 1 21 11 21 1 22 11 22 1 @MOLECULE FDBF00754 24 24 0 0 0 SMALL GASTEIGER @ATOM 1 O 5.6800 -1.1960 -0.9110 O.3 1 UNK -0.4945 2 C 6.2570 -2.2510 -0.1450 C.3 1 UNK 0.0788 3 N 3.0760 1.3690 1.0720 N.ar 1 UNK -0.2594 4 C1 2.6470 0.2490 0.4560 C.ar 1 UNK 0.0446 5 C2 3.4640 -0.6380 -0.2170 C.ar 1 UNK 0.0124 6 C3 4.8250 -0.3550 -0.2620 C.ar 1 UNK 0.1290 7 C4 5.3120 0.7890 0.3600 C.ar 1 UNK 0.0095 8 C5 4.4040 1.6110 1.0080 C.ar 1 UNK 0.0342 9 C6 2.9170 -1.8600 -0.8760 C.3 1 UNK -0.0345 10 C7 6.7600 1.1360 0.3410 C.3 1 UNK -0.0348 11 C8 1.1690 -0.0050 0.5380 C.3 1 UNK -0.0220 12 H 6.9031 -2.8326 -0.7688 H 1 UNK 0.0660 13 H1 5.4801 -2.8754 0.2441 H 1 UNK 0.0660 14 H2 6.8208 -1.8368 0.6646 H 1 UNK 0.0660 15 H3 4.7641 2.4605 1.4703 H 1 UNK 0.0833 16 H4 3.7148 -2.4043 -1.3365 H 1 UNK 0.0279 17 H5 2.2035 -1.5746 -1.6206 H 1 UNK 0.0279 18 H6 2.4404 -2.4773 -0.1434 H 1 UNK 0.0279 19 H7 7.2988 0.3883 -0.2026 H 1 UNK 0.0279 20 H8 7.1288 1.1827 1.3444 H 1 UNK 0.0279 21 H9 6.8928 2.0863 -0.1324 H 1 UNK 0.0279 22 H10 0.9338 -0.9119 0.0212 H 1 UNK 0.0293 23 H11 0.6416 0.8095 0.0872 H 1 UNK 0.0293 24 H12 0.8787 -0.0936 1.5641 H 1 UNK 0.0293 @BOND 1 1 6 1 2 1 2 1 3 9 5 1 4 6 5 ar 5 6 7 ar 6 5 4 ar 7 10 7 1 8 7 8 ar 9 4 11 1 10 4 3 ar 11 8 3 ar 12 2 12 1 13 2 13 1 14 2 14 1 15 8 15 1 16 9 16 1 17 9 17 1 18 9 18 1 19 10 19 1 20 10 20 1 21 10 21 1 22 11 22 1 23 11 23 1 24 11 24 1 @MOLECULE FDBF00755 25 26 0 0 0 SMALL GASTEIGER @ATOM 1 S 0.2800 0.7530 -0.8520 S.3 1 UNK -0.0210 2 O 0.4070 2.2560 -0.6950 O.3 1 UNK -0.3331 3 O1 -7.1750 -0.0820 0.1900 O.3 1 UNK -0.4950 4 C -7.6180 1.1130 -0.4500 C.3 1 UNK 0.0788 5 N -2.5020 1.0080 -0.7860 N.ar 1 UNK -0.3318 6 C1 -1.3970 0.2740 -0.4570 C.ar 1 UNK 0.1821 7 N1 -1.7120 -0.8270 0.1880 N.ar 1 UNK -0.2209 8 C2 -3.0850 -0.8050 0.2820 C.ar 1 UNK 0.0902 9 C3 -3.6040 0.3370 -0.3220 C.ar 1 UNK 0.0704 10 C4 -4.9690 0.6220 -0.3770 C.ar 1 UNK 0.0055 11 C5 -5.8310 -0.3080 0.2140 C.ar 1 UNK 0.1222 12 C6 -5.3400 -1.4630 0.8280 C.ar 1 UNK -0.0178 13 C7 -3.9650 -1.7280 0.8710 C.ar 1 UNK -0.0308 14 C8 1.1690 -0.0050 0.5380 C.3 1 UNK 0.0041 15 H -0.0578 2.6975 -1.4229 H 1 UNK 0.2268 16 H1 -8.6853 1.1698 -0.3999 H 1 UNK 0.0660 17 H2 -7.3090 1.1046 -1.4744 H 1 UNK 0.0660 18 H3 -7.1921 1.9612 0.0441 H 1 UNK 0.0660 19 H4 -2.5060 1.8654 -1.2698 H 1 UNK 0.1679 20 H5 -5.3253 1.4773 -0.8316 H 1 UNK 0.0675 21 H6 -6.0000 -2.1308 1.2562 H 1 UNK 0.0655 22 H7 -3.6065 -2.5824 1.3254 H 1 UNK 0.0641 23 H8 2.2156 0.1970 0.4447 H 1 UNK 0.0358 24 H9 1.0078 -1.0628 0.5302 H 1 UNK 0.0358 25 H10 0.8074 0.4041 1.4582 H 1 UNK 0.0358 @BOND 1 1 2 1 2 1 6 1 3 1 14 1 4 5 6 ar 5 5 9 ar 6 6 7 ar 7 4 3 1 8 10 9 ar 9 10 11 ar 10 9 8 ar 11 7 8 ar 12 3 11 1 13 11 12 ar 14 8 13 ar 15 12 13 ar 16 2 15 1 17 4 16 1 18 4 17 1 19 4 18 1 20 5 19 1 21 10 20 1 22 12 21 1 23 13 22 1 24 14 23 1 25 14 24 1 26 14 25 1 @MOLECULE FDBF00756 17 17 0 0 0 SMALL GASTEIGER @ATOM 1 N 3.0760 1.3690 1.0720 N.ar 1 UNK -0.2627 2 C 2.6470 0.2490 0.4560 C.ar 1 UNK 0.0305 3 C1 3.4640 -0.6380 -0.2170 C.ar 1 UNK -0.0321 4 C2 4.8250 -0.3550 -0.2620 C.ar 1 UNK -0.0531 5 C3 5.3120 0.7890 0.3600 C.ar 1 UNK -0.0321 6 C4 4.4040 1.6110 1.0080 C.ar 1 UNK 0.0305 7 C5 2.9170 -1.8600 -0.8760 C.3 1 UNK -0.0383 8 C6 6.7600 1.1360 0.3410 C.3 1 UNK -0.0383 9 H 1.6370 0.0398 0.4898 H 1 UNK 0.0832 10 H1 5.4706 -0.9915 -0.7550 H 1 UNK 0.0624 11 H2 4.7641 2.4605 1.4703 H 1 UNK 0.0832 12 H3 1.8577 -1.8997 -0.7307 H 1 UNK 0.0278 13 H4 3.3688 -2.7295 -0.4463 H 1 UNK 0.0278 14 H5 3.1323 -1.8270 -1.9236 H 1 UNK 0.0278 15 H6 7.2988 0.3883 -0.2026 H 1 UNK 0.0278 16 H7 7.1288 1.1827 1.3444 H 1 UNK 0.0278 17 H8 6.8928 2.0863 -0.1324 H 1 UNK 0.0278 @BOND 1 1 2 ar 2 1 6 ar 3 2 3 ar 4 3 4 ar 5 3 7 1 6 4 5 ar 7 5 6 ar 8 5 8 1 9 2 9 1 10 4 10 1 11 6 11 1 12 7 12 1 13 7 13 1 14 7 14 1 15 8 15 1 16 8 16 1 17 8 17 1 @MOLECULE FDBF00757 24 24 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.4190 0.9970 -0.4320 C.3 1 UNK -0.0576 2 N -4.2150 0.6990 -0.8380 N.4 1 UNK 0.2333 3 C1 -2.8400 1.1320 -1.1310 C.3 1 UNK -0.0295 4 C2 -1.8410 0.5240 -0.1320 C.3 1 UNK -0.0034 5 C3 -2.2350 0.8740 1.3060 C.3 1 UNK -0.0408 6 C4 -3.6890 0.4950 1.5690 C.3 1 UNK -0.0121 7 C5 -4.6200 1.0970 0.5170 C.3 1 UNK -0.0321 8 C6 -5.1440 1.2400 -1.8290 C.3 1 UNK -0.0431 9 H -0.1638 0.7432 -1.4397 H 1 UNK 0.0234 10 H1 0.2644 0.5209 0.2397 H 1 UNK 0.0234 11 H2 -0.3620 2.0580 -0.3061 H 1 UNK 0.0234 12 H3 -4.2408 -0.3195 -0.8874 H 1 UNK 0.2031 13 H4 -2.7895 2.1990 -1.0696 H 1 UNK 0.0817 14 H5 -2.5818 0.7982 -2.1143 H 1 UNK 0.0817 15 H6 -1.8680 -0.5404 -0.2382 H 1 UNK 0.0350 16 H7 -2.1122 1.9259 1.4586 H 1 UNK 0.0271 17 H8 -1.6079 0.3278 1.9793 H 1 UNK 0.0271 18 H9 -3.7807 -0.5708 1.5463 H 1 UNK 0.0317 19 H10 -3.9697 0.8794 2.5273 H 1 UNK 0.0317 20 H11 -5.6181 0.7562 0.6976 H 1 UNK 0.0814 21 H12 -4.5680 2.1634 0.5877 H 1 UNK 0.0814 22 H13 -5.1268 2.3091 -1.7878 H 1 UNK 0.0777 23 H14 -6.1333 0.8909 -1.6184 H 1 UNK 0.0777 24 H15 -4.8518 0.9160 -2.8060 H 1 UNK 0.0777 @BOND 1 8 2 1 2 3 2 1 3 3 4 1 4 2 7 1 5 1 4 1 6 4 5 1 7 7 6 1 8 5 6 1 9 1 9 1 10 1 10 1 11 1 11 1 12 2 12 1 13 3 13 1 14 3 14 1 15 4 15 1 16 5 16 1 17 5 17 1 18 6 18 1 19 6 19 1 20 7 20 1 21 7 21 1 22 8 22 1 23 8 23 1 24 8 24 1 @MOLECULE FDBF00758 11 10 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.4400 0.1810 -0.4050 C.3 1 UNK 0.0369 2 C1 6.7430 -0.2840 -0.3570 C.3 1 UNK 0.0865 3 O 9.0530 -0.6710 -0.2040 O.co2 1 UNK -0.5474 4 C2 8.0570 0.1360 0.2400 C.2 1 UNK 0.0673 5 O1 8.2260 1.0650 1.0150 O.co2 1 UNK -0.5474 6 O2 5.7020 0.5470 0.1380 O.3 1 UNK -0.3772 7 H 3.6820 0.8256 -0.0116 H 1 UNK 0.0524 8 H1 4.2186 -0.8321 -0.1415 H 1 UNK 0.0524 9 H2 4.4697 0.2740 -1.4705 H 1 UNK 0.0524 10 H3 6.7922 -0.1953 -1.4222 H 1 UNK 0.0621 11 H4 6.5417 -1.3001 -0.0888 H 1 UNK 0.0621 @BOND 1 1 6 1 2 2 6 1 3 2 4 1 4 3 4 ar 5 4 5 ar 6 1 7 1 7 1 8 1 8 1 9 1 9 2 10 1 10 2 11 1 @MOLECULE FDBF00764 14 13 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.3730 1.0910 0.1830 C.3 1 UNK -0.0416 2 C1 4.4400 0.1810 -0.4050 C.3 1 UNK 0.0453 3 C2 6.7430 -0.2840 -0.3570 C.3 1 UNK 0.0868 4 O 9.0530 -0.6710 -0.2040 O.co2 1 UNK -0.5474 5 C3 8.0570 0.1360 0.2400 C.2 1 UNK 0.0673 6 O1 8.2260 1.0650 1.0150 O.co2 1 UNK -0.5474 7 O2 5.7020 0.5470 0.1380 O.3 1 UNK -0.3743 8 H 2.4172 0.8255 -0.2182 H 1 UNK 0.0252 9 H1 3.5945 2.1077 -0.0662 H 1 UNK 0.0252 10 H2 3.3565 0.9801 1.2471 H 1 UNK 0.0252 11 H3 4.2224 -0.8366 -0.1558 H 1 UNK 0.0557 12 H4 4.4585 0.2822 -1.4700 H 1 UNK 0.0557 13 H5 6.7922 -0.1953 -1.4222 H 1 UNK 0.0622 14 H6 6.5417 -1.3001 -0.0888 H 1 UNK 0.0622 @BOND 1 2 7 1 2 2 1 1 3 3 7 1 4 3 5 1 5 4 5 ar 6 5 6 ar 7 1 8 1 8 1 9 1 9 1 10 1 10 2 11 1 11 2 12 1 12 3 13 1 13 3 14 1 @MOLECULE FDBF00767 17 17 0 0 0 SMALL GASTEIGER @ATOM 1 O 4.6680 -0.2060 -0.5180 O.2 1 UNK -0.2732 2 C 4.1590 0.5010 0.3480 C.2 1 UNK 0.2394 3 N 3.6850 0.0600 1.5770 N.am 1 UNK -0.3272 4 O1 4.5200 2.2870 -1.1270 O.3 1 UNK -0.3674 5 C1 3.9670 1.9720 0.1540 C.3 1 UNK 0.1341 6 C2 2.5030 2.3680 0.1270 C.3 1 UNK -0.0159 7 C3 2.1700 2.2880 -1.3440 C.3 1 UNK -0.0266 8 C4 3.4630 2.7400 -1.9840 C.3 1 UNK 0.0487 9 H 3.7561 -0.8915 1.8194 H 1 UNK 0.1450 10 H1 3.2779 0.6990 2.2057 H 1 UNK 0.1450 11 H2 4.4330 2.4915 0.9651 H 1 UNK 0.0693 12 H3 1.9072 1.6853 0.6961 H 1 UNK 0.0296 13 H4 2.3132 3.3298 0.5557 H 1 UNK 0.0296 14 H5 1.9221 1.2879 -1.6327 H 1 UNK 0.0288 15 H6 1.3207 2.8743 -1.6266 H 1 UNK 0.0288 16 H7 3.4831 3.8068 -2.0639 H 1 UNK 0.0560 17 H8 3.5668 2.3411 -2.9714 H 1 UNK 0.0560 @BOND 1 8 7 1 2 8 4 1 3 7 6 1 4 4 5 1 5 1 2 2 6 6 5 1 7 5 2 1 8 2 3 am 9 3 9 1 10 3 10 1 11 5 11 1 12 6 12 1 13 6 13 1 14 7 14 1 15 7 15 1 16 8 16 1 17 8 17 1 @MOLECULE FDBF00768 20 20 0 0 0 SMALL GASTEIGER @ATOM 1 O 4.6680 -0.2060 -0.5180 O.2 1 UNK -0.2730 2 C 4.1590 0.5010 0.3480 C.2 1 UNK 0.2417 3 N 3.6850 0.0600 1.5770 N.am 1 UNK -0.3162 4 O1 4.5200 2.2870 -1.1270 O.3 1 UNK -0.3674 5 C1 3.9670 1.9720 0.1540 C.3 1 UNK 0.1343 6 C2 2.5030 2.3680 0.1270 C.3 1 UNK -0.0159 7 C3 2.1700 2.2880 -1.3440 C.3 1 UNK -0.0266 8 C4 3.4630 2.7400 -1.9840 C.3 1 UNK 0.0487 9 C5 3.7310 -1.3130 1.9970 C.3 1 UNK 0.0001 10 H 3.2972 0.7233 2.1925 H 1 UNK 0.1484 11 H1 4.4330 2.4915 0.9651 H 1 UNK 0.0693 12 H2 1.9072 1.6853 0.6961 H 1 UNK 0.0296 13 H3 2.3132 3.3298 0.5557 H 1 UNK 0.0296 14 H4 1.9221 1.2879 -1.6327 H 1 UNK 0.0288 15 H5 1.3207 2.8743 -1.6266 H 1 UNK 0.0288 16 H6 3.4831 3.8068 -2.0639 H 1 UNK 0.0560 17 H7 3.5668 2.3411 -2.9714 H 1 UNK 0.0560 18 H8 4.1763 -1.9070 1.2264 H 1 UNK 0.0426 19 H9 2.7373 -1.6615 2.1866 H 1 UNK 0.0426 20 H10 4.3137 -1.3932 2.8908 H 1 UNK 0.0426 @BOND 1 8 7 1 2 8 4 1 3 7 6 1 4 4 5 1 5 1 2 2 6 6 5 1 7 5 2 1 8 2 3 am 9 3 9 1 10 3 10 1 11 5 11 1 12 6 12 1 13 6 13 1 14 7 14 1 15 7 15 1 16 8 16 1 17 8 17 1 18 9 18 1 19 9 19 1 20 9 20 1 @MOLECULE FDBF00769 26 27 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.2100 -2.1080 0.0950 C.3 1 UNK 0.0030 2 N -3.6240 -3.1310 -0.8960 N.pl3 1 UNK -0.3425 3 N1 -0.2560 -0.9080 0.0240 N.ar 1 UNK -0.2142 4 C1 -0.2450 -2.2280 -0.2490 C.ar 1 UNK 0.2196 5 N2 -1.2990 -3.0020 -0.5530 N.ar 1 UNK -0.1992 6 C2 -2.4800 -2.3560 -0.5790 C.ar 1 UNK 0.1290 7 C3 -2.6290 -0.9970 -0.3160 C.ar 1 UNK 0.0400 8 C4 -1.4520 -0.2930 -0.0100 C.ar 1 UNK 0.0779 9 C5 -1.5600 1.0690 0.2590 C.ar 1 UNK -0.0355 10 C6 -2.7940 1.7250 0.2280 C.ar 1 UNK -0.0597 11 C7 -3.9520 1.0180 -0.0770 C.ar 1 UNK -0.0610 12 C8 -3.8730 -0.3440 -0.3490 C.ar 1 UNK -0.0493 13 N3 1.0140 -2.8660 -0.2100 N.pl3 1 UNK -0.3057 14 C9 1.1260 -4.2830 -0.4900 C.3 1 UNK 0.0030 15 H 3.0589 -2.7591 0.0779 H 1 UNK 0.0428 16 H1 2.1163 -1.6695 1.0665 H 1 UNK 0.0428 17 H2 2.3383 -1.3355 -0.6341 H 1 UNK 0.0428 18 H3 -3.5304 -4.0929 -1.0838 H 1 UNK 0.1437 19 H4 -4.5121 -2.7073 -0.9284 H 1 UNK 0.1437 20 H5 -0.7091 1.6067 0.4866 H 1 UNK 0.0639 21 H6 -2.8457 2.7354 0.4317 H 1 UNK 0.0618 22 H7 -4.8639 1.5005 -0.1014 H 1 UNK 0.0618 23 H8 -4.7284 -0.8752 -0.5751 H 1 UNK 0.0625 24 H9 0.1551 -4.6842 -0.6932 H 1 UNK 0.0428 25 H10 1.5478 -4.7818 0.3575 H 1 UNK 0.0428 26 H11 1.7578 -4.4296 -1.3411 H 1 UNK 0.0428 @BOND 1 2 6 1 2 6 5 ar 3 6 7 ar 4 5 4 ar 5 14 13 1 6 12 7 ar 7 12 11 ar 8 7 8 ar 9 4 13 1 10 4 3 ar 11 13 1 1 12 11 10 ar 13 8 3 ar 14 8 9 ar 15 10 9 ar 16 1 15 1 17 1 16 1 18 1 17 1 19 2 18 1 20 2 19 1 21 9 20 1 22 10 21 1 23 11 22 1 24 12 23 1 25 14 24 1 26 14 25 1 27 14 26 1 @MOLECULE FDBF00770 23 23 0 0 0 SMALL GASTEIGER @ATOM 1 O 4.6680 -0.2060 -0.5180 O.2 1 UNK -0.2730 2 C 4.1590 0.5010 0.3480 C.2 1 UNK 0.2419 3 N 3.6850 0.0600 1.5770 N.am 1 UNK -0.3134 4 O1 4.5200 2.2870 -1.1270 O.3 1 UNK -0.3674 5 C1 3.9670 1.9720 0.1540 C.3 1 UNK 0.1343 6 C2 2.5030 2.3680 0.1270 C.3 1 UNK -0.0159 7 C3 2.1700 2.2880 -1.3440 C.3 1 UNK -0.0266 8 C4 3.4630 2.7400 -1.9840 C.3 1 UNK 0.0487 9 C5 2.4780 -2.0910 1.6000 C.3 1 UNK -0.0495 10 C6 3.7310 -1.3130 1.9970 C.3 1 UNK 0.0088 11 H 3.2972 0.7233 2.1925 H 1 UNK 0.1487 12 H1 4.4330 2.4915 0.9651 H 1 UNK 0.0693 13 H2 1.9072 1.6853 0.6961 H 1 UNK 0.0296 14 H3 2.3132 3.3298 0.5557 H 1 UNK 0.0296 15 H4 1.9221 1.2879 -1.6327 H 1 UNK 0.0288 16 H5 1.3207 2.8743 -1.6266 H 1 UNK 0.0288 17 H6 3.4831 3.8068 -2.0639 H 1 UNK 0.0560 18 H7 3.5668 2.3411 -2.9714 H 1 UNK 0.0560 19 H8 2.5652 -3.1031 1.9361 H 1 UNK 0.0245 20 H9 2.3716 -2.0766 0.5354 H 1 UNK 0.0245 21 H10 1.6194 -1.6383 2.0504 H 1 UNK 0.0245 22 H11 3.8296 -1.3424 3.0620 H 1 UNK 0.0459 23 H12 4.5657 -1.7729 1.5105 H 1 UNK 0.0459 @BOND 1 8 7 1 2 8 4 1 3 7 6 1 4 4 5 1 5 1 2 2 6 6 5 1 7 5 2 1 8 2 3 am 9 3 10 1 10 9 10 1 11 3 11 1 12 5 12 1 13 6 13 1 14 6 14 1 15 7 15 1 16 7 16 1 17 8 17 1 18 8 18 1 19 9 19 1 20 9 20 1 21 9 21 1 22 10 22 1 23 10 23 1 @MOLECULE FDBF00771 29 30 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.2100 -2.1080 0.0950 C.3 1 UNK 0.0117 2 N -3.6240 -3.1310 -0.8960 N.pl3 1 UNK -0.3425 3 N1 -0.2560 -0.9080 0.0240 N.ar 1 UNK -0.2142 4 C1 -0.2450 -2.2280 -0.2490 C.ar 1 UNK 0.2198 5 N2 -1.2990 -3.0020 -0.5530 N.ar 1 UNK -0.1992 6 C2 -2.4800 -2.3560 -0.5790 C.ar 1 UNK 0.1290 7 C3 -2.6290 -0.9970 -0.3160 C.ar 1 UNK 0.0400 8 C4 -1.4520 -0.2930 -0.0100 C.ar 1 UNK 0.0779 9 C5 -1.5600 1.0690 0.2590 C.ar 1 UNK -0.0355 10 C6 -2.7940 1.7250 0.2280 C.ar 1 UNK -0.0597 11 C7 -3.9520 1.0180 -0.0770 C.ar 1 UNK -0.0610 12 C8 -3.8730 -0.3440 -0.3490 C.ar 1 UNK -0.0493 13 N3 1.0140 -2.8660 -0.2100 N.pl3 1 UNK -0.3029 14 C9 1.1260 -4.2830 -0.4900 C.3 1 UNK 0.0033 15 C10 2.4780 -2.0910 1.6000 C.3 1 UNK -0.0493 16 H 2.0847 -1.1028 -0.2496 H 1 UNK 0.0462 17 H1 3.0414 -2.5708 -0.3944 H 1 UNK 0.0462 18 H2 -3.5304 -4.0929 -1.0838 H 1 UNK 0.1437 19 H3 -4.5121 -2.7073 -0.9284 H 1 UNK 0.1437 20 H4 -0.7091 1.6067 0.4866 H 1 UNK 0.0639 21 H5 -2.8457 2.7354 0.4317 H 1 UNK 0.0618 22 H6 -4.8639 1.5005 -0.1014 H 1 UNK 0.0618 23 H7 -4.7284 -0.8752 -0.5751 H 1 UNK 0.0625 24 H8 0.1551 -4.6842 -0.6932 H 1 UNK 0.0429 25 H9 1.5478 -4.7818 0.3575 H 1 UNK 0.0429 26 H10 1.7578 -4.4296 -1.3411 H 1 UNK 0.0429 27 H11 1.6540 -1.6304 2.1038 H 1 UNK 0.0245 28 H12 3.3716 -1.5364 1.7969 H 1 UNK 0.0245 29 H13 2.5960 -3.0943 1.9526 H 1 UNK 0.0245 @BOND 1 2 6 1 2 6 5 ar 3 6 7 ar 4 5 4 ar 5 14 13 1 6 12 7 ar 7 12 11 ar 8 7 8 ar 9 4 13 1 10 4 3 ar 11 13 1 1 12 11 10 ar 13 8 3 ar 14 8 9 ar 15 1 15 1 16 10 9 ar 17 1 16 1 18 1 17 1 19 2 18 1 20 2 19 1 21 9 20 1 22 10 21 1 23 11 22 1 24 12 23 1 25 14 24 1 26 14 25 1 27 14 26 1 28 15 27 1 29 15 28 1 30 15 29 1 @MOLECULE FDBF00772 26 26 0 0 0 SMALL GASTEIGER @ATOM 1 O 4.6680 -0.2060 -0.5180 O.2 1 UNK -0.2730 2 C 4.1590 0.5010 0.3480 C.2 1 UNK 0.2419 3 N 3.6850 0.0600 1.5770 N.am 1 UNK -0.3132 4 O1 4.5200 2.2870 -1.1270 O.3 1 UNK -0.3674 5 C1 3.9670 1.9720 0.1540 C.3 1 UNK 0.1343 6 C2 2.5030 2.3680 0.1270 C.3 1 UNK -0.0159 7 C3 2.1700 2.2880 -1.3440 C.3 1 UNK -0.0266 8 C4 3.4630 2.7400 -1.9840 C.3 1 UNK 0.0487 9 C5 2.4780 -2.0910 1.6000 C.3 1 UNK -0.0402 10 C6 3.7310 -1.3130 1.9970 C.3 1 UNK 0.0114 11 C7 2.2100 -2.1080 0.0950 C.3 1 UNK -0.0639 12 H 3.2972 0.7233 2.1925 H 1 UNK 0.1488 13 H1 4.4330 2.4915 0.9651 H 1 UNK 0.0693 14 H2 1.9072 1.6853 0.6961 H 1 UNK 0.0296 15 H3 2.3132 3.3298 0.5557 H 1 UNK 0.0296 16 H4 1.9221 1.2879 -1.6327 H 1 UNK 0.0288 17 H5 1.3207 2.8743 -1.6266 H 1 UNK 0.0288 18 H6 3.4831 3.8068 -2.0639 H 1 UNK 0.0560 19 H7 3.5668 2.3411 -2.9714 H 1 UNK 0.0560 20 H8 2.5891 -3.1015 1.9338 H 1 UNK 0.0278 21 H9 1.6471 -1.5960 2.0577 H 1 UNK 0.0278 22 H10 3.8296 -1.3424 3.0620 H 1 UNK 0.0462 23 H11 4.5657 -1.7729 1.5105 H 1 UNK 0.0462 24 H12 3.0197 -2.5963 -0.4060 H 1 UNK 0.0230 25 H13 2.1228 -1.1035 -0.2631 H 1 UNK 0.0230 26 H14 1.2999 -2.6362 -0.0993 H 1 UNK 0.0230 @BOND 1 8 7 1 2 8 4 1 3 7 6 1 4 4 5 1 5 1 2 2 6 11 9 1 7 6 5 1 8 5 2 1 9 2 3 am 10 3 10 1 11 9 10 1 12 3 12 1 13 5 13 1 14 6 14 1 15 6 15 1 16 7 16 1 17 7 17 1 18 8 18 1 19 8 19 1 20 9 20 1 21 9 21 1 22 10 22 1 23 10 23 1 24 11 24 1 25 11 25 1 26 11 26 1 @MOLECULE FDBF00773 32 33 0 0 0 SMALL GASTEIGER @ATOM 1 N -3.6240 -3.1310 -0.8960 N.pl3 1 UNK -0.3425 2 N1 -0.2560 -0.9080 0.0240 N.ar 1 UNK -0.2142 3 C -0.2450 -2.2280 -0.2490 C.ar 1 UNK 0.2198 4 N2 -1.2990 -3.0020 -0.5530 N.ar 1 UNK -0.1992 5 C1 -2.4800 -2.3560 -0.5790 C.ar 1 UNK 0.1290 6 C2 -2.6290 -0.9970 -0.3160 C.ar 1 UNK 0.0400 7 C3 -1.4520 -0.2930 -0.0100 C.ar 1 UNK 0.0779 8 C4 -1.5600 1.0690 0.2590 C.ar 1 UNK -0.0355 9 C5 -2.7940 1.7250 0.2280 C.ar 1 UNK -0.0597 10 C6 -3.9520 1.0180 -0.0770 C.ar 1 UNK -0.0610 11 C7 -3.8730 -0.3440 -0.3490 C.ar 1 UNK -0.0493 12 N3 1.0140 -2.8660 -0.2100 N.pl3 1 UNK -0.3026 13 C8 1.1260 -4.2830 -0.4900 C.3 1 UNK 0.0034 14 C9 2.4780 -2.0910 1.6000 C.3 1 UNK -0.0400 15 C10 3.7310 -1.3130 1.9970 C.3 1 UNK -0.0639 16 C11 2.2100 -2.1080 0.0950 C.3 1 UNK 0.0143 17 H -3.5304 -4.0929 -1.0838 H 1 UNK 0.1437 18 H1 -4.5121 -2.7073 -0.9284 H 1 UNK 0.1437 19 H2 -0.7091 1.6067 0.4866 H 1 UNK 0.0639 20 H3 -2.8457 2.7354 0.4317 H 1 UNK 0.0618 21 H4 -4.8639 1.5005 -0.1014 H 1 UNK 0.0618 22 H5 -4.7284 -0.8752 -0.5751 H 1 UNK 0.0625 23 H6 0.1551 -4.6842 -0.6932 H 1 UNK 0.0429 24 H7 1.5478 -4.7818 0.3575 H 1 UNK 0.0429 25 H8 1.7578 -4.4296 -1.3411 H 1 UNK 0.0429 26 H9 2.5891 -3.1015 1.9338 H 1 UNK 0.0278 27 H10 1.6471 -1.5960 2.0577 H 1 UNK 0.0278 28 H11 4.5912 -1.7748 1.5592 H 1 UNK 0.0230 29 H12 3.8289 -1.3142 3.0625 H 1 UNK 0.0230 30 H13 3.6506 -0.3049 1.6474 H 1 UNK 0.0230 31 H14 2.0847 -1.1028 -0.2496 H 1 UNK 0.0464 32 H15 3.0414 -2.5708 -0.3944 H 1 UNK 0.0464 @BOND 1 1 5 1 2 5 4 ar 3 5 6 ar 4 4 3 ar 5 13 12 1 6 11 6 ar 7 11 10 ar 8 6 7 ar 9 3 12 1 10 3 2 ar 11 12 16 1 12 10 9 ar 13 7 2 ar 14 7 8 ar 15 16 14 1 16 9 8 ar 17 14 15 1 18 1 17 1 19 1 18 1 20 8 19 1 21 9 20 1 22 10 21 1 23 11 22 1 24 13 23 1 25 13 24 1 26 13 25 1 27 14 26 1 28 14 27 1 29 15 28 1 30 15 29 1 31 15 30 1 32 16 31 1 33 16 32 1 @MOLECULE FDBF00774 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 O 4.5200 2.2870 -1.1270 O.3 1 UNK -0.3798 2 C 3.9670 1.9720 0.1540 C.3 1 UNK 0.0477 3 C1 2.5030 2.3680 0.1270 C.3 1 UNK -0.0274 4 C2 2.1700 2.2880 -1.3440 C.3 1 UNK -0.0274 5 C3 3.4630 2.7400 -1.9840 C.3 1 UNK 0.0477 6 H 4.4795 2.5186 0.9178 H 1 UNK 0.0560 7 H1 4.0718 0.9280 0.3639 H 1 UNK 0.0560 8 H2 2.3639 3.3606 0.5016 H 1 UNK 0.0288 9 H3 1.8820 1.7481 0.7393 H 1 UNK 0.0288 10 H4 1.3619 2.9426 -1.5958 H 1 UNK 0.0288 11 H5 1.8475 1.3183 -1.6612 H 1 UNK 0.0288 12 H6 3.5649 2.3075 -2.9574 H 1 UNK 0.0560 13 H7 3.4870 3.8034 -2.1000 H 1 UNK 0.0560 @BOND 1 1 2 1 2 1 5 1 3 2 3 1 4 3 4 1 5 4 5 1 6 2 6 1 7 2 7 1 8 3 8 1 9 3 9 1 10 4 10 1 11 4 11 1 12 5 12 1 13 5 13 1 @MOLECULE FDBF00775 19 19 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.1470 1.3790 0.0050 O.3 1 UNK -0.4345 2 C -1.1440 0.3420 -0.0030 C.3 1 UNK 0.1851 3 C1 -0.3200 -0.9220 0.0040 C.2 1 UNK 0.2675 4 O1 -0.7760 -2.0560 0.0130 O.2 1 UNK -0.2707 5 N 0.9920 -0.5320 -0.0060 N.am 1 UNK -0.2073 6 C2 1.1030 0.8250 0.0030 C.2 1 UNK 0.4101 7 O2 2.1300 1.4910 0.0090 O.2 1 UNK -0.2258 8 C3 2.1240 -1.4370 -0.0090 C.3 1 UNK 0.0142 9 C4 -1.9720 0.4550 -1.2730 C.3 1 UNK -0.0163 10 C5 -1.9900 0.4540 1.2570 C.3 1 UNK -0.0163 11 H 1.7726 -2.4476 -0.0164 H 1 UNK 0.0434 12 H1 2.7154 -1.2714 0.8672 H 1 UNK 0.0434 13 H2 2.7197 -1.2601 -0.8801 H 1 UNK 0.0434 14 H3 -1.3309 0.3700 -2.1255 H 1 UNK 0.0273 15 H4 -2.4675 1.4031 -1.2925 H 1 UNK 0.0273 16 H5 -2.7003 -0.3286 -1.2949 H 1 UNK 0.0273 17 H6 -1.3606 0.3682 2.1180 H 1 UNK 0.0273 18 H7 -2.7185 -0.3296 1.2683 H 1 UNK 0.0273 19 H8 -2.4858 1.4021 1.2706 H 1 UNK 0.0273 @BOND 1 1 2 1 2 1 6 1 3 2 3 1 4 2 9 1 5 2 10 1 6 3 4 2 7 3 5 am 8 5 6 am 9 5 8 1 10 6 7 2 11 8 11 1 12 8 12 1 13 8 13 1 14 9 14 1 15 9 15 1 16 9 16 1 17 10 17 1 18 10 18 1 19 10 19 1 @MOLECULE FDBF00776 18 18 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.7090 -0.8460 -1.7850 O.2 1 UNK -0.2998 2 C 1.3070 -0.3870 -0.7180 C.2 1 UNK 0.1377 3 O1 1.2310 1.7290 1.5860 O.2 1 UNK -0.2962 4 C1 2.1420 1.3700 0.8380 C.2 1 UNK 0.1504 5 C2 2.2620 -0.0750 0.3910 C.3 1 UNK 0.1305 6 C3 3.6740 -0.4980 0.0340 C.2 1 UNK 0.1504 7 O2 4.0260 -1.6750 0.1240 O.2 1 UNK -0.2962 8 C4 4.5860 0.5410 -0.5750 C.3 1 UNK 0.0073 9 C5 4.5020 1.8390 0.2100 C.3 1 UNK -0.0396 10 C6 3.0810 2.3780 0.2190 C.3 1 UNK 0.0073 11 H 0.2982 -0.2146 -0.5853 H 1 UNK 0.1038 12 H1 1.9937 -0.6585 1.2468 H 1 UNK 0.0531 13 H2 4.2903 0.7207 -1.5875 H 1 UNK 0.0342 14 H3 5.5931 0.1808 -0.5465 H 1 UNK 0.0342 15 H4 5.1482 2.5631 -0.2406 H 1 UNK 0.0273 16 H5 4.8007 1.6473 1.2194 H 1 UNK 0.0273 17 H6 2.7726 2.5770 -0.7861 H 1 UNK 0.0342 18 H7 3.0541 3.2788 0.7958 H 1 UNK 0.0342 @BOND 1 1 2 2 2 2 5 1 3 8 6 1 4 8 9 1 5 6 7 2 6 6 5 1 7 9 10 1 8 10 4 1 9 5 4 1 10 4 3 2 11 2 11 1 12 5 12 1 13 8 13 1 14 8 14 1 15 9 15 1 16 9 16 1 17 10 17 1 18 10 18 1 @MOLECULE FDBF00777 17 17 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 0.0564 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 -0.0315 5 C1 -0.9610 -1.1170 0.0060 C.ar 1 UNK 0.1267 6 C2 -2.3170 -0.8440 0.1830 C.ar 1 UNK -0.0199 7 C3 -2.8280 0.4060 -0.1640 C.ar 1 UNK 0.0570 8 C4 -1.9830 1.3840 -0.6890 C.ar 1 UNK -0.0500 9 C5 -0.6270 1.1110 -0.8670 C.ar 1 UNK -0.0591 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 0.4175 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 0.8564 -0.3362 -0.6464 H 1 UNK 0.0640 15 H1 -2.9425 -1.5674 0.5709 H 1 UNK 0.0646 16 H2 -2.3612 2.3093 -0.9456 H 1 UNK 0.0623 17 H3 0.0063 1.8274 -1.2551 H 1 UNK 0.0618 @BOND 1 9 8 ar 2 9 4 ar 3 8 7 ar 4 12 11 1 5 4 5 ar 6 10 11 1 7 7 11 1 8 7 6 ar 9 5 6 ar 10 5 2 1 11 11 13 1 12 3 2 2 13 2 1 2 14 4 14 1 15 6 15 1 16 8 16 1 17 9 17 1 @MOLECULE FDBF00778 16 16 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.2310 1.7290 1.5860 O.2 1 UNK -0.2970 2 C 2.1420 1.3700 0.8380 C.2 1 UNK 0.1404 3 C1 2.2620 -0.0750 0.3910 C.3 1 UNK 0.0643 4 C2 3.6740 -0.4980 0.0340 C.2 1 UNK 0.1404 5 O1 4.0260 -1.6750 0.1240 O.2 1 UNK -0.2970 6 C3 4.5860 0.5410 -0.5750 C.3 1 UNK 0.0066 7 C4 4.5020 1.8390 0.2100 C.3 1 UNK -0.0397 8 C5 3.0810 2.3780 0.2190 C.3 1 UNK 0.0066 9 H 1.6422 -0.2128 -0.4702 H 1 UNK 0.0419 10 H1 1.9590 -0.6803 1.2197 H 1 UNK 0.0419 11 H2 4.2903 0.7207 -1.5875 H 1 UNK 0.0342 12 H3 5.5931 0.1808 -0.5465 H 1 UNK 0.0342 13 H4 5.1482 2.5631 -0.2406 H 1 UNK 0.0273 14 H5 4.8007 1.6473 1.2194 H 1 UNK 0.0273 15 H6 3.0508 3.2841 0.7874 H 1 UNK 0.0342 16 H7 2.7740 2.5668 -0.7885 H 1 UNK 0.0342 @BOND 1 1 2 2 2 2 3 1 3 2 8 1 4 3 4 1 5 4 5 2 6 4 6 1 7 6 7 1 8 7 8 1 9 3 9 1 10 3 10 1 11 6 11 1 12 6 12 1 13 7 13 1 14 7 14 1 15 8 15 1 16 8 16 1 @MOLECULE FDBF00779 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 0.0564 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 -0.0315 5 C1 -0.9610 -1.1170 0.0060 C.ar 1 UNK 0.1262 6 C2 -2.3170 -0.8440 0.1830 C.ar 1 UNK -0.0315 7 C3 -2.8280 0.4060 -0.1640 C.ar 1 UNK -0.0596 8 C4 -1.9830 1.3840 -0.6890 C.ar 1 UNK -0.0616 9 C5 -0.6270 1.1110 -0.8670 C.ar 1 UNK -0.0596 10 H 0.8564 -0.3362 -0.6464 H 1 UNK 0.0640 11 H1 -2.9425 -1.5674 0.5709 H 1 UNK 0.0640 12 H2 -3.8315 0.6078 -0.0324 H 1 UNK 0.0618 13 H3 -2.3612 2.3093 -0.9456 H 1 UNK 0.0618 14 H4 0.0063 1.8274 -1.2551 H 1 UNK 0.0618 @BOND 1 1 2 2 2 2 3 2 3 2 5 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 4 10 1 11 6 11 1 12 7 12 1 13 8 13 1 14 9 14 1 @MOLECULE FDBF00780 24 25 0 0 0 SMALL GASTEIGER @ATOM 1 Cl -0.0750 -4.4840 0.9760 Cl 1 UNK -0.0835 2 C 0.6300 -2.9880 0.5040 C.ar 1 UNK 0.0428 3 C1 -0.0880 -1.8020 0.6310 C.ar 1 UNK -0.0203 4 C2 0.4500 -0.5460 0.2490 C.ar 1 UNK 0.0564 5 N -0.4180 0.6080 0.3480 N.am 1 UNK -0.2835 6 C3 0.0190 1.8670 0.7700 C.2 1 UNK 0.2261 7 O -0.6430 2.9070 0.7470 O.2 1 UNK -0.2750 8 C4 1.4410 1.9210 1.2400 C.3 1 UNK 0.1012 9 C5 2.3600 1.9160 0.0540 C.2 1 UNK 0.2284 10 O1 2.9580 2.9470 -0.2590 O.2 1 UNK -0.2747 11 N1 2.4840 0.6940 -0.6070 N.am 1 UNK -0.2724 12 C6 1.7870 -0.5070 -0.2250 C.ar 1 UNK 0.0573 13 C7 2.4810 -1.7330 -0.3670 C.ar 1 UNK -0.0371 14 C8 1.9130 -2.9550 -0.0080 C.ar 1 UNK -0.0415 15 C9 3.4740 0.6070 -1.6810 C.3 1 UNK 0.0084 16 H -1.0447 -1.8377 1.0163 H 1 UNK 0.0651 17 H1 -1.3661 0.5006 0.1054 H 1 UNK 0.1549 18 H2 1.6464 1.0691 1.8540 H 1 UNK 0.0453 19 H3 1.5955 2.8150 1.8073 H 1 UNK 0.0453 20 H4 3.4396 -1.7219 -0.7491 H 1 UNK 0.0637 21 H5 2.4480 -3.8299 -0.1241 H 1 UNK 0.0633 22 H6 3.9033 1.5725 -1.8494 H 1 UNK 0.0433 23 H7 2.9989 0.2667 -2.5773 H 1 UNK 0.0433 24 H8 4.2437 -0.0818 -1.4017 H 1 UNK 0.0433 @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 am 8 6 7 2 9 6 8 1 10 8 9 1 11 9 10 2 12 9 11 am 13 11 12 1 14 11 15 1 15 12 13 ar 16 13 14 ar 17 3 16 1 18 5 17 1 19 8 18 1 20 8 19 1 21 13 20 1 22 14 21 1 23 15 22 1 24 15 23 1 25 15 24 1 @MOLECULE FDBF00782 19 18 0 0 0 SMALL GASTEIGER @ATOM 1 C -5.4960 0.2480 -0.9620 C.3 1 UNK -0.0352 2 C1 -6.7530 0.9720 -1.4270 C.3 1 UNK -0.0635 3 C2 -4.8050 0.9550 0.2110 C.3 1 UNK 0.0457 4 O -2.4860 0.4700 -1.4660 O.2 1 UNK -0.2795 5 C3 -2.5260 0.0950 -0.2980 C.2 1 UNK 0.2002 6 N -3.5820 0.2780 0.5780 N.am 1 UNK -0.3128 7 C4 -5.7340 1.0270 1.4230 C.3 1 UNK 0.0625 8 O1 -6.0890 -0.2910 1.8260 O.3 1 UNK -0.3932 9 H -4.8097 0.1934 -1.7811 H 1 UNK 0.0281 10 H1 -5.7891 -0.7246 -0.6257 H 1 UNK 0.0281 11 H2 -6.4938 1.9515 -1.7709 H 1 UNK 0.0230 12 H3 -7.4414 1.0508 -0.6117 H 1 UNK 0.0230 13 H4 -7.2067 0.4222 -2.2250 H 1 UNK 0.0230 14 H5 -4.5664 1.9485 -0.1067 H 1 UNK 0.0521 15 H6 -1.6970 -0.4019 0.0638 H 1 UNK 0.1251 16 H7 -3.4958 -0.0697 1.4950 H 1 UNK 0.1488 17 H8 -6.6180 1.5711 1.1633 H 1 UNK 0.0575 18 H9 -5.2336 1.5240 2.2277 H 1 UNK 0.0575 19 H10 -6.5426 -0.7411 1.0962 H 1 UNK 0.2095 @BOND 1 4 5 2 2 2 1 1 3 1 3 1 4 5 6 am 5 3 6 1 6 3 7 1 7 7 8 1 8 1 9 1 9 1 10 1 10 2 11 1 11 2 12 1 12 2 13 1 13 3 14 1 14 5 15 1 15 6 16 1 16 7 17 1 17 7 18 1 18 8 19 1 @MOLECULE FDBF00783 15 16 0 0 0 SMALL GASTEIGER @ATOM 1 Cl 3.7900 0.8160 0.0010 Cl 1 UNK -0.0835 2 C 2.1690 0.2310 -0.0000 C.ar 1 UNK 0.0431 3 C1 1.1070 1.1390 -0.0000 C.ar 1 UNK -0.0163 4 C2 -0.1610 0.6050 -0.0010 C.ar 1 UNK 0.0887 5 N -1.3860 1.2180 0.0000 N.ar 1 UNK -0.2880 6 C3 -2.3520 0.2250 0.0000 C.ar 1 UNK 0.4186 7 O -1.7580 -1.0500 0.0000 O.2 1 UNK -0.4076 8 C4 -0.4040 -0.7520 -0.0000 C.ar 1 UNK 0.1569 9 C5 0.6280 -1.6650 -0.0000 C.ar 1 UNK -0.0157 10 C6 1.9320 -1.1590 0.0000 C.ar 1 UNK -0.0398 11 O1 -3.5650 0.3930 0.0000 O.2 1 UNK -0.2229 12 H 1.2657 2.1587 0.0007 H 1 UNK 0.0654 13 H1 -1.5502 2.1887 0.0006 H 1 UNK 0.1721 14 H2 0.4462 -2.6809 0.0000 H 1 UNK 0.0655 15 H3 2.7314 -1.8117 0.0000 H 1 UNK 0.0633 @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 2 10 7 8 ar 11 8 9 ar 12 9 10 ar 13 3 12 1 14 5 13 1 15 9 14 1 16 10 15 1 @MOLECULE FDBF00784 21 21 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.8260 2.3450 -0.1940 C.3 1 UNK -0.0448 2 C1 2.2590 2.8190 -0.3240 C.3 1 UNK -0.0646 3 O 1.6750 0.9490 2.0600 O.2 1 UNK -0.2751 4 C2 1.5850 0.3100 1.0090 C.2 1 UNK 0.2223 5 N 2.1930 -0.9350 0.8580 N.am 1 UNK -0.2562 6 C3 2.2130 -1.7680 -0.2550 C.2 1 UNK 0.2192 7 O1 2.7440 -2.8790 -0.2490 O.2 1 UNK -0.2754 8 C4 1.4910 -1.2500 -1.4720 C.3 1 UNK 0.0250 9 C5 1.4170 0.2690 -1.4710 C.3 1 UNK -0.0337 10 C6 0.7480 0.8000 -0.1840 C.3 1 UNK 0.0361 11 H 0.2584 2.7180 -1.0208 H 1 UNK 0.0270 12 H1 0.4301 2.7108 0.7303 H 1 UNK 0.0270 13 H2 2.6708 2.4614 -1.2445 H 1 UNK 0.0230 14 H3 2.8351 2.4417 0.4949 H 1 UNK 0.0230 15 H4 2.2831 3.8887 -0.3142 H 1 UNK 0.0230 16 H5 2.6746 -1.2708 1.6483 H 1 UNK 0.1575 17 H6 2.0124 -1.5722 -2.3491 H 1 UNK 0.0359 18 H7 0.4927 -1.6350 -1.4596 H 1 UNK 0.0359 19 H8 0.8470 0.5903 -2.3176 H 1 UNK 0.0277 20 H9 2.4141 0.6547 -1.5159 H 1 UNK 0.0277 21 H10 -0.2672 0.4679 -0.1210 H 1 UNK 0.0394 @BOND 1 8 9 1 2 8 6 1 3 9 10 1 4 2 1 1 5 6 7 2 6 6 5 am 7 1 10 1 8 10 4 1 9 5 4 am 10 4 3 2 11 1 11 1 12 1 12 1 13 2 13 1 14 2 14 1 15 2 15 1 16 5 16 1 17 8 17 1 18 8 18 1 19 9 19 1 20 9 20 1 21 10 21 1 @MOLECULE FDBF00785 15 15 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.6750 0.9490 2.0600 O.2 1 UNK -0.2754 2 C 1.5850 0.3100 1.0090 C.2 1 UNK 0.2192 3 N 2.1930 -0.9350 0.8580 N.am 1 UNK -0.2564 4 C1 2.2130 -1.7680 -0.2550 C.2 1 UNK 0.2192 5 O1 2.7440 -2.8790 -0.2490 O.2 1 UNK -0.2754 6 C2 1.4910 -1.2500 -1.4720 C.3 1 UNK 0.0248 7 C3 1.4170 0.2690 -1.4710 C.3 1 UNK -0.0365 8 C4 0.7480 0.8000 -0.1840 C.3 1 UNK 0.0248 9 H 2.6746 -1.2708 1.6483 H 1 UNK 0.1575 10 H1 0.4973 -1.6466 -1.4819 H 1 UNK 0.0358 11 H2 2.0330 -1.5594 -2.3412 H 1 UNK 0.0358 12 H3 0.8470 0.5903 -2.3176 H 1 UNK 0.0274 13 H4 2.4141 0.6547 -1.5159 H 1 UNK 0.0274 14 H5 0.7249 1.8696 -0.1991 H 1 UNK 0.0358 15 H6 -0.2586 0.4449 -0.1089 H 1 UNK 0.0358 @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 3 9 1 10 6 10 1 11 6 11 1 12 7 12 1 13 7 13 1 14 8 14 1 15 8 15 1 @MOLECULE FDBF00786 22 22 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.1260 -0.5400 1.2240 C.3 1 UNK 0.0868 2 O -2.6810 0.4450 2.0920 O.3 1 UNK -0.3895 3 N -4.3650 -1.2130 0.5250 N.4 1 UNK 0.2308 4 C1 -3.0600 -0.7530 0.0350 C.3 1 UNK 0.0010 5 C2 -3.2080 0.5440 -0.7720 C.3 1 UNK -0.0074 6 C3 -4.2020 0.3720 -1.9180 C.3 1 UNK -0.0431 7 C4 -5.5230 -0.1880 -1.4020 C.3 1 UNK -0.0124 8 C5 -5.3020 -1.4510 -0.5730 C.3 1 UNK -0.0333 9 H -1.1710 -0.2090 0.8729 H 1 UNK 0.0614 10 H1 -2.0099 -1.4608 1.7565 H 1 UNK 0.0614 11 H2 -2.7860 1.2795 1.6088 H 1 UNK 0.2097 12 H3 -4.2359 -2.0818 1.0435 H 1 UNK 0.2017 13 H4 -4.7547 -0.4847 1.1234 H 1 UNK 0.2017 14 H5 -2.6463 -1.4960 -0.6144 H 1 UNK 0.0873 15 H6 -3.5547 1.3209 -0.1231 H 1 UNK 0.0320 16 H7 -2.2541 0.7955 -1.1863 H 1 UNK 0.0320 17 H8 -4.3781 1.3226 -2.3766 H 1 UNK 0.0269 18 H9 -3.7919 -0.3123 -2.6311 H 1 UNK 0.0269 19 H10 -6.1515 -0.4232 -2.2354 H 1 UNK 0.0317 20 H11 -5.9830 0.5500 -0.7785 H 1 UNK 0.0317 21 H12 -4.9082 -2.2184 -1.2063 H 1 UNK 0.0814 22 H13 -6.2413 -1.7476 -0.1551 H 1 UNK 0.0814 @BOND 1 6 7 1 2 6 5 1 3 7 8 1 4 5 4 1 5 8 3 1 6 4 3 1 7 4 1 1 8 1 2 1 9 1 9 1 10 1 10 1 11 2 11 1 12 3 12 1 13 3 13 1 14 4 14 1 15 5 15 1 16 5 16 1 17 6 17 1 18 6 18 1 19 7 19 1 20 7 20 1 21 8 21 1 22 8 22 1 @MOLECULE FDBF00787 21 22 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.1260 -0.5400 1.2240 C.3 1 UNK 0.0699 2 O -2.6810 0.4450 2.0920 O.3 1 UNK -0.3904 3 N 1.7460 0.7980 -0.0100 N.ar 1 UNK -0.2550 4 C1 1.5230 -0.5220 0.1360 C.ar 1 UNK 0.0713 5 C2 0.2690 -1.0250 0.5410 C.ar 1 UNK 0.0057 6 C3 -0.7490 -0.1030 0.7890 C.ar 1 UNK -0.0116 7 C4 -0.5330 1.2530 0.6430 C.ar 1 UNK -0.0376 8 C5 0.7260 1.6510 0.2430 C.ar 1 UNK 0.0286 9 C6 0.0720 -2.4090 0.6830 C.ar 1 UNK -0.0522 10 C7 1.1110 -3.2980 0.4260 C.ar 1 UNK -0.0611 11 C8 2.3490 -2.8100 0.0270 C.ar 1 UNK -0.0597 12 C9 2.5450 -1.4340 -0.1140 C.ar 1 UNK -0.0357 13 H -2.0577 -1.4743 1.7411 H 1 UNK 0.0607 14 H1 -2.7534 -0.6549 0.3649 H 1 UNK 0.0607 15 H2 -2.1112 0.5481 2.8702 H 1 UNK 0.2098 16 H3 -1.2816 1.9396 0.8254 H 1 UNK 0.0636 17 H4 0.9009 2.6617 0.1297 H 1 UNK 0.0830 18 H5 -0.8488 -2.7682 0.9797 H 1 UNK 0.0624 19 H6 0.9629 -4.3139 0.5312 H 1 UNK 0.0618 20 H7 3.1239 -3.4640 -0.1652 H 1 UNK 0.0618 21 H8 3.4698 -1.0850 -0.4107 H 1 UNK 0.0639 @BOND 1 12 11 ar 2 12 4 ar 3 3 4 ar 4 3 8 ar 5 11 10 ar 6 4 5 ar 7 8 7 ar 8 10 9 ar 9 5 9 ar 10 5 6 ar 11 7 6 ar 12 6 1 1 13 1 2 1 14 1 13 1 15 1 14 1 16 2 15 1 17 7 16 1 18 8 17 1 19 9 18 1 20 10 19 1 21 11 20 1 22 12 21 1 @MOLECULE FDBF00789 17 18 0 0 0 SMALL GASTEIGER @ATOM 1 N 1.7460 0.7980 -0.0100 N.ar 1 UNK -0.2550 2 C 1.5230 -0.5220 0.1360 C.ar 1 UNK 0.0710 3 C1 0.2690 -1.0250 0.5410 C.ar 1 UNK 0.0004 4 C2 -0.7490 -0.1030 0.7890 C.ar 1 UNK -0.0511 5 C3 -0.5330 1.2530 0.6430 C.ar 1 UNK -0.0430 6 C4 0.7260 1.6510 0.2430 C.ar 1 UNK 0.0283 7 C5 0.0720 -2.4090 0.6830 C.ar 1 UNK -0.0526 8 C6 1.1110 -3.2980 0.4260 C.ar 1 UNK -0.0611 9 C7 2.3490 -2.8100 0.0270 C.ar 1 UNK -0.0597 10 C8 2.5450 -1.4340 -0.1140 C.ar 1 UNK -0.0357 11 H -1.6780 -0.4401 1.0862 H 1 UNK 0.0625 12 H1 -1.2816 1.9396 0.8254 H 1 UNK 0.0633 13 H2 0.9009 2.6617 0.1297 H 1 UNK 0.0830 14 H3 -0.8488 -2.7682 0.9797 H 1 UNK 0.0624 15 H4 0.9629 -4.3139 0.5312 H 1 UNK 0.0618 16 H5 3.1239 -3.4640 -0.1652 H 1 UNK 0.0618 17 H6 3.4698 -1.0850 -0.4107 H 1 UNK 0.0639 @BOND 1 1 2 ar 2 1 6 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 4 11 1 13 5 12 1 14 6 13 1 15 7 14 1 16 8 15 1 17 9 16 1 18 10 17 1 @MOLECULE FDBF00790 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 N 1.6710 -0.8090 1.3640 N.ar 1 UNK -0.2437 2 C 1.9150 0.1700 0.4810 C.ar 1 UNK 0.1159 3 N1 2.5680 0.0810 -0.6870 N.ar 1 UNK -0.2437 4 C1 3.0240 -1.1540 -0.9810 C.ar 1 UNK 0.0307 5 C2 2.8450 -2.2520 -0.1640 C.ar 1 UNK -0.0254 6 C3 2.1540 -2.0180 1.0080 C.ar 1 UNK 0.0307 7 H 1.5570 1.1052 0.7303 H 1 UNK 0.1047 8 H1 3.5359 -1.2854 -1.8674 H 1 UNK 0.0830 9 H2 3.2043 -3.1869 -0.4130 H 1 UNK 0.0648 10 H3 1.9979 -2.8123 1.6481 H 1 UNK 0.0830 @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 2 7 1 8 4 8 1 9 5 9 1 10 6 10 1 @MOLECULE FDBF00792 44 48 0 0 0 SMALL GASTEIGER @ATOM 1 C 12.3670 -26.9740 -0.1850 C.ar 1 UNK -0.0614 2 C1 12.0620 -28.0050 -1.0940 C.ar 1 UNK -0.0600 3 C2 13.0010 -29.0080 -1.3720 C.ar 1 UNK -0.0404 4 C3 14.2560 -28.9190 -0.7730 C.ar 1 UNK 0.0338 5 C4 14.5850 -27.8690 0.0610 C.ar 1 UNK -0.0128 6 C5 13.6430 -26.8960 0.3890 C.ar 1 UNK -0.0560 7 C6 16.0490 -28.0030 0.4760 C.3 1 UNK 0.0662 8 C7 16.4360 -29.4150 -0.0890 C.3 1 UNK 0.0641 9 N 15.2760 -29.7830 -0.8990 N.pl3 1 UNK -0.3261 10 C8 15.2000 -30.9760 -1.7220 C.3 1 UNK 0.0011 11 C9 17.7770 -29.3770 -0.8590 C.3 1 UNK 0.0754 12 C10 18.7630 -28.5060 -0.0490 C.3 1 UNK -0.0136 13 C11 18.3870 -27.0060 -0.1270 C.3 1 UNK 0.0236 14 C12 19.1350 -26.2460 0.9390 C.2 1 UNK -0.0745 15 C13 18.6780 -25.0970 1.4390 C.2 1 UNK -0.0429 16 C14 17.3510 -24.5820 0.9710 C.3 1 UNK -0.0127 17 N1 16.4330 -25.7280 0.8740 N.4 1 UNK 0.2413 18 C15 16.8370 -26.7900 -0.0750 C.3 1 UNK -0.0022 19 C16 16.2100 -26.3360 2.2020 C.3 1 UNK -0.0302 20 C17 16.1740 -27.8630 2.0010 C.3 1 UNK 0.0042 21 O 17.5650 -28.8100 -2.1560 O.3 1 UNK -0.3899 22 H 11.6491 -26.2740 0.0592 H 1 UNK 0.0618 23 H1 11.1408 -28.0224 -1.5588 H 1 UNK 0.0618 24 H2 12.7692 -29.7910 -2.0031 H 1 UNK 0.0636 25 H3 13.8804 -26.1328 1.0419 H 1 UNK 0.0621 26 H4 16.6250 -30.1491 0.6661 H 1 UNK 0.0536 27 H5 14.2490 -31.0119 -2.2110 H 1 UNK 0.0428 28 H6 15.3170 -31.8427 -1.1055 H 1 UNK 0.0428 29 H7 15.9780 -30.9529 -2.4563 H 1 UNK 0.0428 30 H8 18.1743 -30.3630 -0.9812 H 1 UNK 0.0612 31 H9 19.7491 -28.6387 -0.4426 H 1 UNK 0.0298 32 H10 18.7189 -28.8114 0.9755 H 1 UNK 0.0298 33 H11 18.6882 -26.6138 -1.0759 H 1 UNK 0.0399 34 H12 20.0270 -26.6261 1.2922 H 1 UNK 0.0575 35 H13 19.2288 -24.5718 2.1361 H 1 UNK 0.0622 36 H14 17.4577 -24.1189 0.0123 H 1 UNK 0.0861 37 H15 16.9695 -23.8543 1.6564 H 1 UNK 0.0861 38 H16 15.5736 -25.3246 0.5010 H 1 UNK 0.2040 39 H17 16.6161 -26.5730 -1.0992 H 1 UNK 0.0866 40 H18 15.2802 -25.9974 2.6092 H 1 UNK 0.0815 41 H19 16.9879 -26.0598 2.8827 H 1 UNK 0.0815 42 H20 17.0735 -28.3199 2.3575 H 1 UNK 0.0328 43 H21 15.3813 -28.3421 2.5367 H 1 UNK 0.0328 44 H22 17.2044 -27.9144 -2.0623 H 1 UNK 0.2099 @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 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 12 1 16 11 21 1 17 12 13 1 18 13 14 1 19 13 18 1 20 14 15 2 21 15 16 1 22 16 17 1 23 17 18 1 24 17 19 1 25 19 20 1 26 1 22 1 27 2 23 1 28 3 24 1 29 6 25 1 30 8 26 1 31 10 27 1 32 10 28 1 33 10 29 1 34 11 30 1 35 12 31 1 36 12 32 1 37 13 33 1 38 14 34 1 39 15 35 1 40 16 36 1 41 16 37 1 42 17 38 1 43 18 39 1 44 19 40 1 45 19 41 1 46 20 42 1 47 20 43 1 48 21 44 1 @MOLECULE FDBF00793 17 17 0 0 0 SMALL GASTEIGER @ATOM 1 O -4.1880 1.6350 1.8630 O.3 1 UNK -0.5068 2 C -2.8200 1.4090 1.9500 C.ar 1 UNK 0.1169 3 C1 -1.9210 2.4060 1.5630 C.ar 1 UNK -0.0199 4 C2 -0.5460 2.1840 1.6630 C.ar 1 UNK -0.0530 5 C3 -0.0690 0.9610 2.1420 C.ar 1 UNK -0.0220 6 C4 -0.9680 -0.0380 2.5240 C.ar 1 UNK -0.0530 7 C5 -2.3440 0.1840 2.4250 C.ar 1 UNK -0.0199 8 O1 1.7780 0.3010 3.5680 O.3 1 UNK -0.3904 9 C6 1.4350 0.7280 2.2470 C.3 1 UNK 0.0692 10 H -4.5079 2.4561 1.5446 H 1 UNK 0.2921 11 H1 -2.2733 3.3068 1.2031 H 1 UNK 0.0654 12 H2 0.1178 2.9230 1.3832 H 1 UNK 0.0622 13 H3 -0.6155 -0.9404 2.8795 H 1 UNK 0.0622 14 H4 -3.0079 -0.5558 2.7023 H 1 UNK 0.0654 15 H5 2.7356 0.1562 3.6226 H 1 UNK 0.2098 16 H6 1.9501 1.6393 2.0253 H 1 UNK 0.0607 17 H7 1.7199 -0.0319 1.5496 H 1 UNK 0.0607 @BOND 1 3 4 ar 2 3 2 ar 3 4 5 ar 4 1 2 1 5 2 7 ar 6 5 9 1 7 5 6 ar 8 9 8 1 9 7 6 ar 10 1 10 1 11 3 11 1 12 4 12 1 13 6 13 1 14 7 14 1 15 8 15 1 16 9 16 1 17 9 17 1 @MOLECULE FDBF00794 26 27 0 0 0 SMALL GASTEIGER @ATOM 1 O 7.8630 1.8260 4.5450 O.2 1 UNK -0.2704 2 C 8.1510 1.0500 3.6490 C.2 1 UNK 0.2415 3 N 7.1840 0.3670 2.9980 N.am 1 UNK -0.3253 4 C1 13.5990 0.6920 1.7410 C.ar 1 UNK -0.0179 5 C2 14.4430 1.8050 1.8020 C.ar 1 UNK -0.0540 6 C3 15.6980 1.7710 1.1900 C.ar 1 UNK -0.0612 7 C4 16.1270 0.6210 0.5210 C.ar 1 UNK -0.0617 8 C5 15.2930 -0.5000 0.4800 C.ar 1 UNK -0.0612 9 C6 14.0360 -0.4650 1.0890 C.ar 1 UNK -0.0540 10 C7 9.6130 0.8940 3.2910 C.ar 1 UNK 0.0365 11 C8 10.4870 1.9710 3.4680 C.ar 1 UNK -0.0491 12 C9 11.7950 1.8990 2.9840 C.ar 1 UNK -0.0533 13 C10 12.2510 0.7360 2.3560 C.ar 1 UNK -0.0178 14 C11 11.4210 -0.3870 2.3080 C.ar 1 UNK -0.0533 15 C12 10.1100 -0.3090 2.7820 C.ar 1 UNK -0.0491 16 H 7.4237 -0.2577 2.2758 H 1 UNK 0.1453 17 H1 6.2397 0.4940 3.2458 H 1 UNK 0.1453 18 H2 14.1375 2.6550 2.3012 H 1 UNK 0.0624 19 H3 16.3120 2.5994 1.2319 H 1 UNK 0.0618 20 H4 17.0509 0.5998 0.0616 H 1 UNK 0.0618 21 H5 15.6069 -1.3568 -0.0020 H 1 UNK 0.0618 22 H6 13.4269 -1.2975 1.0574 H 1 UNK 0.0624 23 H7 10.1649 2.8207 3.9572 H 1 UNK 0.0625 24 H8 12.4275 2.7075 3.0903 H 1 UNK 0.0624 25 H9 11.7774 -1.2751 1.9217 H 1 UNK 0.0624 26 H10 9.5046 -1.1444 2.7564 H 1 UNK 0.0625 @BOND 1 8 7 ar 2 8 9 ar 3 7 6 ar 4 9 4 ar 5 6 5 ar 6 4 5 ar 7 4 13 1 8 14 13 ar 9 14 15 ar 10 13 12 ar 11 15 10 ar 12 12 11 ar 13 3 2 am 14 10 11 ar 15 10 2 1 16 2 1 2 17 3 16 1 18 3 17 1 19 5 18 1 20 6 19 1 21 7 20 1 22 8 21 1 23 9 22 1 24 11 23 1 25 12 24 1 26 14 25 1 27 15 26 1 @MOLECULE FDBF00795 18 17 0 0 0 SMALL GASTEIGER @ATOM 1 O 21.1940 0.5370 -2.0540 O.3 1 UNK -0.3950 2 C 23.6720 -3.1600 0.0900 C.3 1 UNK -0.0558 3 C1 24.5440 -4.3960 -0.2030 C.3 1 UNK -0.0653 4 C2 23.0830 -2.6230 -1.2270 C.3 1 UNK -0.0512 5 C3 21.7710 -0.7570 -2.2770 C.3 1 UNK 0.0442 6 C4 22.2590 -1.3550 -0.9430 C.3 1 UNK -0.0297 7 H 20.8900 0.9053 -2.8983 H 1 UNK 0.2094 8 H1 22.8764 -3.4335 0.7511 H 1 UNK 0.0263 9 H2 24.2716 -2.4012 0.5479 H 1 UNK 0.0263 10 H3 23.9446 -5.1549 -0.6609 H 1 UNK 0.0230 11 H4 24.9533 -4.7689 0.7126 H 1 UNK 0.0230 12 H5 25.3396 -4.1226 -0.8642 H 1 UNK 0.0230 13 H6 23.8782 -2.3873 -1.9031 H 1 UNK 0.0266 14 H7 22.4511 -3.3677 -1.6641 H 1 UNK 0.0266 15 H8 22.5995 -0.6645 -2.9477 H 1 UNK 0.0557 16 H9 21.0306 -1.4028 -2.7008 H 1 UNK 0.0557 17 H10 21.4159 -1.6054 -0.3336 H 1 UNK 0.0287 18 H11 22.8667 -0.6394 -0.4297 H 1 UNK 0.0287 @BOND 1 5 1 1 2 5 6 1 3 4 6 1 4 4 2 1 5 3 2 1 6 1 7 1 7 2 8 1 8 2 9 1 9 3 10 1 10 3 11 1 11 3 12 1 12 4 13 1 13 4 14 1 14 5 15 1 15 5 16 1 16 6 17 1 17 6 18 1 @MOLECULE FDBF00796 22 22 0 0 0 SMALL GASTEIGER @ATOM 1 O 21.1940 0.5370 -2.0540 O.3 1 UNK -0.4920 2 C 23.0830 -2.6230 -1.2270 C.3 1 UNK -0.0622 3 C1 21.7710 -0.7570 -2.2770 C.3 1 UNK 0.0893 4 C2 22.2590 -1.3550 -0.9430 C.3 1 UNK -0.0215 5 C3 17.4530 0.5900 -0.1400 C.ar 1 UNK -0.0615 6 C4 17.9410 -0.5990 -0.6890 C.ar 1 UNK -0.0583 7 C5 19.1890 -0.6260 -1.3150 C.ar 1 UNK -0.0199 8 C6 19.9550 0.5400 -1.4100 C.ar 1 UNK 0.1205 9 C7 19.4710 1.7280 -0.8550 C.ar 1 UNK -0.0199 10 C8 18.2270 1.7520 -0.2180 C.ar 1 UNK -0.0583 11 H 23.4237 -3.0413 -0.3030 H 1 UNK 0.0231 12 H1 23.9255 -2.3717 -1.8369 H 1 UNK 0.0231 13 H2 22.4728 -3.3377 -1.7386 H 1 UNK 0.0231 14 H3 22.5995 -0.6645 -2.9477 H 1 UNK 0.0696 15 H4 21.0306 -1.4028 -2.7008 H 1 UNK 0.0696 16 H5 21.4159 -1.6054 -0.3336 H 1 UNK 0.0295 17 H6 22.8667 -0.6394 -0.4297 H 1 UNK 0.0295 18 H7 16.5290 0.6102 0.3192 H 1 UNK 0.0618 19 H8 17.3765 -1.4610 -0.6315 H 1 UNK 0.0619 20 H9 19.5474 -1.5099 -1.7090 H 1 UNK 0.0654 21 H10 20.0342 2.5906 -0.9157 H 1 UNK 0.0654 22 H11 17.8785 2.6306 0.1963 H 1 UNK 0.0619 @BOND 1 3 1 1 2 3 4 1 3 1 8 1 4 8 7 ar 5 8 9 ar 6 7 6 ar 7 2 4 1 8 9 10 ar 9 6 5 ar 10 10 5 ar 11 2 11 1 12 2 12 1 13 2 13 1 14 3 14 1 15 3 15 1 16 4 16 1 17 4 17 1 18 5 18 1 19 6 19 1 20 7 20 1 21 9 21 1 22 10 22 1 @MOLECULE FDBF00797 16 16 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.3730 4.5040 -0.7690 C.3 1 UNK 0.0477 2 O -2.1160 3.1630 -0.3330 O.3 1 UNK -0.3798 3 C1 -3.2690 2.3370 -0.5380 C.3 1 UNK 0.0477 4 C2 -4.4320 2.8230 0.3480 C.3 1 UNK -0.0294 5 C3 -4.7950 4.2500 -0.1100 C.3 1 UNK -0.0489 6 C4 -3.5320 5.1210 0.0420 C.3 1 UNK -0.0294 7 H -2.6352 4.4932 -1.8063 H 1 UNK 0.0560 8 H1 -1.4922 5.0926 -0.6183 H 1 UNK 0.0560 9 H2 -3.0295 1.3255 -0.2843 H 1 UNK 0.0560 10 H3 -3.5632 2.3945 -1.5652 H 1 UNK 0.0560 11 H4 -4.1300 2.8340 1.3744 H 1 UNK 0.0287 12 H5 -5.2752 2.1707 0.2563 H 1 UNK 0.0287 13 H6 -5.5832 4.6399 0.4996 H 1 UNK 0.0267 14 H7 -5.1298 4.2458 -1.1263 H 1 UNK 0.0267 15 H8 -3.7344 6.1071 -0.3208 H 1 UNK 0.0287 16 H9 -3.2561 5.1673 1.0748 H 1 UNK 0.0287 @BOND 1 1 2 1 2 1 6 1 3 2 3 1 4 3 4 1 5 4 5 1 6 5 6 1 7 1 7 1 8 1 8 1 9 3 9 1 10 3 10 1 11 4 11 1 12 4 12 1 13 5 13 1 14 5 14 1 15 6 15 1 16 6 16 1 @MOLECULE FDBF00798 18 18 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.4700 -0.2600 0.6350 C.3 1 UNK 0.0942 2 C1 -0.3110 -0.4870 2.1510 C.3 1 UNK -0.0333 3 N 0.0900 2.0440 1.1270 N.ar 1 UNK -0.2573 4 C2 -0.1720 1.1660 0.1580 C.ar 1 UNK 0.0694 5 C3 -0.2000 1.4080 -1.1870 C.ar 1 UNK -0.0379 6 C4 0.0740 2.7110 -1.5870 C.ar 1 UNK -0.0586 7 C5 0.3560 3.6810 -0.6310 C.ar 1 UNK -0.0436 8 C6 0.3510 3.3000 0.7010 C.ar 1 UNK 0.0280 9 O 0.5130 -1.1100 0.0600 O.3 1 UNK -0.3859 10 H -1.4864 -0.4499 0.3598 H 1 UNK 0.0656 11 H1 0.7033 -0.2992 2.4353 H 1 UNK 0.0258 12 H2 -0.5667 -1.4984 2.3890 H 1 UNK 0.0258 13 H3 -0.9592 0.1790 2.6813 H 1 UNK 0.0258 14 H4 -0.4131 0.6634 -1.8690 H 1 UNK 0.0636 15 H5 0.0682 2.9574 -2.5891 H 1 UNK 0.0619 16 H6 0.5625 4.6542 -0.9053 H 1 UNK 0.0633 17 H7 0.5593 4.0191 1.4114 H 1 UNK 0.0829 18 H8 1.3917 -0.8487 0.3770 H 1 UNK 0.2103 @BOND 1 6 5 ar 2 6 7 ar 3 5 4 ar 4 7 8 ar 5 9 1 1 6 4 1 1 7 4 3 ar 8 1 2 1 9 8 3 ar 10 1 10 1 11 2 11 1 12 2 12 1 13 2 13 1 14 5 14 1 15 6 15 1 16 7 16 1 17 8 17 1 18 9 18 1 @MOLECULE FDBF00799 21 21 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.4700 -0.2600 0.6350 C.3 1 UNK 0.0972 2 C1 -0.3110 -0.4870 2.1510 C.3 1 UNK -0.0331 3 N 0.0900 2.0440 1.1270 N.ar 1 UNK -0.2573 4 C2 -0.1720 1.1660 0.1580 C.ar 1 UNK 0.0696 5 C3 -0.2000 1.4080 -1.1870 C.ar 1 UNK -0.0378 6 C4 0.0740 2.7110 -1.5870 C.ar 1 UNK -0.0586 7 C5 0.3560 3.6810 -0.6310 C.ar 1 UNK -0.0436 8 C6 0.3510 3.3000 0.7010 C.ar 1 UNK 0.0280 9 O 0.5130 -1.1100 0.0600 O.3 1 UNK -0.3739 10 C7 1.8260 -0.7200 0.4400 C.3 1 UNK 0.0373 11 H -1.4864 -0.4499 0.3598 H 1 UNK 0.0658 12 H1 0.7033 -0.2992 2.4353 H 1 UNK 0.0258 13 H2 -0.5667 -1.4984 2.3890 H 1 UNK 0.0258 14 H3 -0.9592 0.1790 2.6813 H 1 UNK 0.0258 15 H4 -0.4131 0.6634 -1.8690 H 1 UNK 0.0636 16 H5 0.0682 2.9574 -2.5891 H 1 UNK 0.0619 17 H6 0.5625 4.6542 -0.9053 H 1 UNK 0.0633 18 H7 0.5593 4.0191 1.4114 H 1 UNK 0.0829 19 H8 2.5383 -1.3798 -0.0097 H 1 UNK 0.0524 20 H9 1.9182 -0.7679 1.5049 H 1 UNK 0.0524 21 H10 2.0100 0.2813 0.1108 H 1 UNK 0.0524 @BOND 1 6 5 ar 2 6 7 ar 3 5 4 ar 4 7 8 ar 5 9 10 1 6 9 1 1 7 4 1 1 8 4 3 ar 9 1 2 1 10 8 3 ar 11 1 11 1 12 2 12 1 13 2 13 1 14 2 14 1 15 5 15 1 16 6 16 1 17 7 17 1 18 8 18 1 19 10 19 1 20 10 20 1 21 10 21 1 @MOLECULE FDBF00800 28 29 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.4700 -0.2600 0.6350 C.3 1 UNK 0.1297 2 C1 -0.3110 -0.4870 2.1510 C.3 1 UNK -0.0262 3 N 0.0900 2.0440 1.1270 N.ar 1 UNK -0.2567 4 C2 -0.1720 1.1660 0.1580 C.ar 1 UNK 0.0769 5 C3 -0.2000 1.4080 -1.1870 C.ar 1 UNK -0.0372 6 C4 0.0740 2.7110 -1.5870 C.ar 1 UNK -0.0585 7 C5 0.3560 3.6810 -0.6310 C.ar 1 UNK -0.0436 8 C6 0.3510 3.3000 0.7010 C.ar 1 UNK 0.0280 9 O 0.5130 -1.1100 0.0600 O.3 1 UNK -0.3780 10 C7 -1.8730 -0.7090 0.2050 C.ar 1 UNK -0.0105 11 C8 -2.9550 0.0150 0.6450 C.ar 1 UNK -0.0555 12 C9 -4.2300 -0.3930 0.2540 C.ar 1 UNK -0.0614 13 C10 -4.3850 -1.5120 -0.5650 C.ar 1 UNK -0.0617 14 C11 -3.2630 -2.2220 -0.9930 C.ar 1 UNK -0.0614 15 C12 -1.9880 -1.8150 -0.6020 C.ar 1 UNK -0.0555 16 H 0.6657 -0.1758 2.4577 H 1 UNK 0.0264 17 H1 -0.4399 -1.5261 2.3715 H 1 UNK 0.0264 18 H2 -1.0484 0.0833 2.6763 H 1 UNK 0.0264 19 H3 -0.4131 0.6634 -1.8690 H 1 UNK 0.0636 20 H4 0.0682 2.9574 -2.5891 H 1 UNK 0.0619 21 H5 0.5625 4.6542 -0.9053 H 1 UNK 0.0633 22 H6 0.5593 4.0191 1.4114 H 1 UNK 0.0829 23 H7 0.4841 -1.0303 -0.9063 H 1 UNK 0.2111 24 H8 -2.8271 0.8410 1.2504 H 1 UNK 0.0621 25 H9 -5.0595 0.1331 0.5706 H 1 UNK 0.0618 26 H10 -5.3286 -1.8141 -0.8538 H 1 UNK 0.0618 27 H11 -3.3768 -3.0492 -1.5995 H 1 UNK 0.0618 28 H12 -1.1504 -2.3323 -0.9115 H 1 UNK 0.0621 @BOND 1 6 5 ar 2 6 7 ar 3 5 4 ar 4 14 15 ar 5 14 13 ar 6 7 8 ar 7 15 10 ar 8 13 12 ar 9 9 1 1 10 4 1 1 11 4 3 ar 12 10 1 1 13 10 11 ar 14 12 11 ar 15 1 2 1 16 8 3 ar 17 2 16 1 18 2 17 1 19 2 18 1 20 5 19 1 21 6 20 1 22 7 21 1 23 8 22 1 24 9 23 1 25 11 24 1 26 12 25 1 27 13 26 1 28 14 27 1 29 15 28 1 @MOLECULE FDBF00801 24 24 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.4700 -0.2600 0.6350 C.3 1 UNK 0.0976 2 C1 -0.3110 -0.4870 2.1510 C.3 1 UNK -0.0331 3 N 0.0900 2.0440 1.1270 N.ar 1 UNK -0.2573 4 C2 -0.1720 1.1660 0.1580 C.ar 1 UNK 0.0696 5 C3 -0.2000 1.4080 -1.1870 C.ar 1 UNK -0.0378 6 C4 0.0740 2.7110 -1.5870 C.ar 1 UNK -0.0586 7 C5 0.3560 3.6810 -0.6310 C.ar 1 UNK -0.0436 8 C6 0.3510 3.3000 0.7010 C.ar 1 UNK 0.0280 9 O 0.5130 -1.1100 0.0600 O.3 1 UNK -0.3710 10 C7 2.8240 -1.6680 -0.2070 C.3 1 UNK -0.0415 11 C8 1.8260 -0.7200 0.4400 C.3 1 UNK 0.0457 12 H -1.4864 -0.4499 0.3598 H 1 UNK 0.0659 13 H1 0.7033 -0.2992 2.4353 H 1 UNK 0.0258 14 H2 -0.5667 -1.4984 2.3890 H 1 UNK 0.0258 15 H3 -0.9592 0.1790 2.6813 H 1 UNK 0.0258 16 H4 -0.4131 0.6634 -1.8690 H 1 UNK 0.0636 17 H5 0.0682 2.9574 -2.5891 H 1 UNK 0.0619 18 H6 0.5625 4.6542 -0.9053 H 1 UNK 0.0633 19 H7 0.5593 4.0191 1.4114 H 1 UNK 0.0829 20 H8 3.8174 -1.3846 0.0717 H 1 UNK 0.0252 21 H9 2.7244 -1.6188 -1.2712 H 1 UNK 0.0252 22 H10 2.6323 -2.6675 0.1233 H 1 UNK 0.0252 23 H11 2.0139 0.2804 0.1101 H 1 UNK 0.0557 24 H12 1.9238 -0.7596 1.5048 H 1 UNK 0.0557 @BOND 1 6 5 ar 2 6 7 ar 3 5 4 ar 4 7 8 ar 5 10 11 1 6 9 11 1 7 9 1 1 8 4 1 1 9 4 3 ar 10 1 2 1 11 8 3 ar 12 1 12 1 13 2 13 1 14 2 14 1 15 2 15 1 16 5 16 1 17 6 17 1 18 7 18 1 19 8 19 1 20 10 20 1 21 10 21 1 22 10 22 1 23 11 23 1 24 11 24 1 @MOLECULE FDBF00802 43 46 0 0 0 SMALL GASTEIGER @ATOM 1 O -6.1750 -0.1240 0.9200 O.2 1 UNK -0.2927 2 C -5.0560 -0.2460 0.4290 C.2 1 UNK 0.1561 3 C1 -4.4950 -1.5890 0.0400 C.3 1 UNK 0.0104 4 C2 -2.9980 -1.6230 0.2950 C.3 1 UNK -0.0392 5 C3 -2.2460 -0.4900 -0.4330 C.3 1 UNK -0.0160 6 C4 -0.7920 -0.3600 0.1170 C.3 1 UNK -0.0314 7 C5 -0.0560 0.8520 -0.5260 C.3 1 UNK -0.0342 8 C6 1.3710 0.9190 0.0250 C.3 1 UNK -0.0327 9 C7 2.1900 -0.3570 -0.2740 C.3 1 UNK -0.0119 10 C8 3.5820 0.0620 0.2890 C.3 1 UNK 0.0583 11 C9 3.7150 1.5360 -0.1740 C.3 1 UNK -0.0263 12 C10 2.2850 2.0480 -0.4460 C.3 1 UNK -0.0473 13 C11 1.4870 -1.5450 0.4070 C.3 1 UNK -0.0473 14 C12 0.0170 -1.6740 -0.0330 C.3 1 UNK -0.0491 15 C13 -0.8380 2.1420 -0.2470 C.3 1 UNK -0.0460 16 C14 -2.2470 2.0550 -0.8230 C.3 1 UNK -0.0308 17 C15 -2.9900 0.8350 -0.3370 C.2 1 UNK -0.0629 18 C16 -4.2510 0.9550 0.1070 C.2 1 UNK -0.0197 19 O1 4.6430 -0.7050 -0.2620 O.3 1 UNK -0.3915 20 H -4.6810 -1.7627 -0.9993 H 1 UNK 0.0345 21 H1 -4.9675 -2.3491 0.6264 H 1 UNK 0.0345 22 H2 -2.6139 -2.5623 -0.0442 H 1 UNK 0.0275 23 H3 -2.8453 -1.4902 1.3457 H 1 UNK 0.0275 24 H4 -2.1944 -0.7460 -1.4706 H 1 UNK 0.0349 25 H5 -0.8681 -0.1742 1.1680 H 1 UNK 0.0309 26 H6 0.0002 0.7339 -1.5880 H 1 UNK 0.0306 27 H7 1.1356 1.0748 1.0571 H 1 UNK 0.0307 28 H8 2.2853 -0.6851 -1.2880 H 1 UNK 0.0328 29 H9 3.6428 -0.0813 1.3476 H 1 UNK 0.0596 30 H10 4.3018 1.5902 -1.0671 H 1 UNK 0.0290 31 H11 4.2006 2.1305 0.5714 H 1 UNK 0.0290 32 H12 2.0936 2.9437 0.1072 H 1 UNK 0.0269 33 H13 2.1313 2.2889 -1.4771 H 1 UNK 0.0269 34 H14 1.5193 -1.4041 1.4672 H 1 UNK 0.0269 35 H15 1.9979 -2.4403 0.1201 H 1 UNK 0.0269 36 H16 -0.0039 -1.9689 -1.0614 H 1 UNK 0.0268 37 H17 -0.4402 -2.3994 0.6071 H 1 UNK 0.0268 38 H18 -0.3256 2.9671 -0.6959 H 1 UNK 0.0271 39 H19 -0.9077 2.2791 0.8119 H 1 UNK 0.0271 40 H20 -2.1806 2.0150 -1.8902 H 1 UNK 0.0310 41 H21 -2.7877 2.9189 -0.4972 H 1 UNK 0.0310 42 H22 -4.6638 1.8934 0.2252 H 1 UNK 0.0652 43 H23 4.6397 -0.6145 -1.2278 H 1 UNK 0.2098 @BOND 1 1 2 2 2 2 3 1 3 2 18 1 4 3 4 1 5 4 5 1 6 5 6 1 7 5 17 1 8 6 7 1 9 6 14 1 10 7 8 1 11 7 15 1 12 8 9 1 13 8 12 1 14 9 10 1 15 9 13 1 16 10 19 1 17 10 11 1 18 11 12 1 19 13 14 1 20 15 16 1 21 16 17 1 22 17 18 2 23 3 20 1 24 3 21 1 25 4 22 1 26 4 23 1 27 5 24 1 28 6 25 1 29 7 26 1 30 8 27 1 31 9 28 1 32 10 29 1 33 11 30 1 34 11 31 1 35 12 32 1 36 12 33 1 37 13 34 1 38 13 35 1 39 14 36 1 40 14 37 1 41 15 38 1 42 15 39 1 43 16 40 1 44 16 41 1 45 18 42 1 46 19 43 1 @MOLECULE FDBF00805 13 12 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.8050 1.6150 -0.2320 C.3 1 UNK 0.0704 2 O 1.3180 0.3090 0.0340 O.3 1 UNK -0.3807 3 C1 2.5130 0.0680 -0.6910 C.3 1 UNK 0.0365 4 C2 1.8930 2.6330 0.0930 C.3 1 UNK 0.0675 5 O1 1.4170 3.9350 -0.2310 O.3 1 UNK -0.3927 6 H -0.0547 1.7971 0.3784 H 1 UNK 0.0582 7 H1 0.5197 1.6963 -1.2600 H 1 UNK 0.0582 8 H2 2.8714 -0.9159 -0.4709 H 1 UNK 0.0524 9 H3 3.2524 0.7883 -0.4094 H 1 UNK 0.0524 10 H4 2.3166 0.1498 -1.7396 H 1 UNK 0.0524 11 H5 2.7697 2.4177 -0.4814 H 1 UNK 0.0580 12 H6 2.1363 2.5842 1.1338 H 1 UNK 0.0580 13 H7 1.1981 3.9736 -1.1752 H 1 UNK 0.2095 @BOND 1 3 2 1 2 1 2 1 3 1 4 1 4 5 4 1 5 1 6 1 6 1 7 1 7 3 8 1 8 3 9 1 9 3 10 1 10 4 11 1 11 4 12 1 12 5 13 1 @MOLECULE FDBF00806 16 15 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.8050 1.6150 -0.2320 C.3 1 UNK 0.0785 2 O 1.3180 0.3090 0.0340 O.3 1 UNK -0.3778 3 C1 2.5130 0.0680 -0.6910 C.3 1 UNK 0.0369 4 C2 -0.4790 1.8320 0.5660 C.3 1 UNK -0.0365 5 C3 1.8930 2.6330 0.0930 C.3 1 UNK 0.0701 6 O1 1.4170 3.9350 -0.2310 O.3 1 UNK -0.3925 7 H 0.5455 1.7323 -1.2634 H 1 UNK 0.0616 8 H1 2.8714 -0.9159 -0.4709 H 1 UNK 0.0524 9 H2 3.2524 0.7883 -0.4094 H 1 UNK 0.0524 10 H3 2.3166 0.1498 -1.7396 H 1 UNK 0.0524 11 H4 -0.2723 1.7248 1.6104 H 1 UNK 0.0255 12 H5 -1.2091 1.1077 0.2708 H 1 UNK 0.0255 13 H6 -0.8551 2.8155 0.3760 H 1 UNK 0.0255 14 H7 2.7697 2.4177 -0.4814 H 1 UNK 0.0583 15 H8 2.1363 2.5842 1.1338 H 1 UNK 0.0583 16 H9 1.1981 3.9736 -1.1752 H 1 UNK 0.2095 @BOND 1 3 2 1 2 1 2 1 3 1 5 1 4 1 4 1 5 6 5 1 6 1 7 1 7 3 8 1 8 3 9 1 9 3 10 1 10 4 11 1 11 4 12 1 12 4 13 1 13 5 14 1 14 5 15 1 15 6 16 1 @MOLECULE FDBF00807 40 43 0 0 0 SMALL GASTEIGER @ATOM 1 N -0.4550 -1.1860 -0.0220 N.pl3 1 UNK -0.2977 2 C -1.1150 0.0550 -0.4900 C.3 1 UNK 0.0903 3 C1 -2.5100 0.1390 0.1800 C.3 1 UNK -0.0088 4 N1 -3.3040 -1.0720 -0.0800 N.4 1 UNK 0.2357 5 C2 -2.6120 -2.2590 0.4360 C.3 1 UNK -0.0159 6 C3 -1.2380 -2.4120 -0.2160 C.3 1 UNK 0.0544 7 C4 -0.4050 1.3970 -0.3060 C.ar 1 UNK -0.0185 8 C5 0.5940 1.6610 0.6500 C.ar 1 UNK -0.0378 9 C6 1.1560 0.5690 1.5180 C.3 1 UNK 0.0012 10 C7 1.7600 -0.5130 0.6640 C.ar 1 UNK -0.0031 11 C8 0.9340 -1.3490 -0.1030 C.ar 1 UNK 0.1255 12 N2 1.4700 -2.3480 -0.8580 N.ar 1 UNK -0.2400 13 C9 2.8140 -2.4920 -0.8830 C.ar 1 UNK 0.0297 14 C10 3.6890 -1.6940 -0.1760 C.ar 1 UNK -0.0432 15 C11 3.1470 -0.6900 0.6100 C.ar 1 UNK -0.0536 16 C12 1.1290 2.9580 0.7650 C.ar 1 UNK -0.0579 17 C13 0.6900 3.9900 -0.0600 C.ar 1 UNK -0.0615 18 C14 -0.2860 3.7400 -1.0150 C.ar 1 UNK -0.0614 19 C15 -0.8260 2.4600 -1.1350 C.ar 1 UNK -0.0563 20 C16 -4.6330 -0.9540 0.5190 C.3 1 UNK -0.0430 21 H -1.1268 -0.0601 -1.5537 H 1 UNK 0.0604 22 H1 -3.0324 0.9880 -0.2088 H 1 UNK 0.0836 23 H2 -2.3710 0.2302 1.2370 H 1 UNK 0.0836 24 H3 -3.4142 -1.1742 -1.0889 H 1 UNK 0.2032 25 H4 -3.1997 -3.1276 0.2239 H 1 UNK 0.0830 26 H5 -2.4802 -2.1474 1.4920 H 1 UNK 0.0830 27 H6 -0.7229 -3.2366 0.2308 H 1 UNK 0.0517 28 H7 -1.3625 -2.5889 -1.2639 H 1 UNK 0.0517 29 H8 0.3715 0.1522 2.1144 H 1 UNK 0.0363 30 H9 1.9152 0.9804 2.1499 H 1 UNK 0.0363 31 H10 3.2096 -3.2453 -1.4670 H 1 UNK 0.0830 32 H11 4.7093 -1.8393 -0.2304 H 1 UNK 0.0633 33 H12 3.7670 -0.0719 1.1564 H 1 UNK 0.0622 34 H13 1.8574 3.1467 1.4713 H 1 UNK 0.0620 35 H14 1.0885 4.9369 0.0380 H 1 UNK 0.0618 36 H15 -0.6109 4.4990 -1.6342 H 1 UNK 0.0618 37 H16 -1.5517 2.2850 -1.8476 H 1 UNK 0.0621 38 H17 -4.5380 -0.8457 1.5793 H 1 UNK 0.0778 39 H18 -5.2023 -1.8331 0.2999 H 1 UNK 0.0778 40 H19 -5.1310 -0.0969 0.1161 H 1 UNK 0.0778 @BOND 1 1 2 1 2 1 6 1 3 1 11 1 4 2 3 1 5 2 7 1 6 3 4 1 7 4 5 1 8 4 20 1 9 5 6 1 10 7 8 ar 11 7 19 ar 12 8 9 1 13 8 16 ar 14 9 10 1 15 10 11 ar 16 10 15 ar 17 11 12 ar 18 12 13 ar 19 13 14 ar 20 14 15 ar 21 16 17 ar 22 17 18 ar 23 18 19 ar 24 2 21 1 25 3 22 1 26 3 23 1 27 4 24 1 28 5 25 1 29 5 26 1 30 6 27 1 31 6 28 1 32 9 29 1 33 9 30 1 34 13 31 1 35 14 32 1 36 15 33 1 37 16 34 1 38 17 35 1 39 18 36 1 40 19 37 1 41 20 38 1 42 20 39 1 43 20 40 1 @MOLECULE FDBF00808 16 15 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.7150 0.4120 0.8150 C.3 1 UNK 0.0938 2 C1 -0.2540 -1.0020 0.3860 C.3 1 UNK -0.0213 3 C2 0.0250 -1.8260 1.6590 C.3 1 UNK -0.0622 4 O -1.0000 1.2350 -0.3080 O.3 1 UNK -0.4505 5 C3 -1.4170 2.5100 -0.0310 C.2 1 UNK 0.3977 6 O1 -1.5550 2.9730 1.0960 O.2 1 UNK -0.2267 7 N -1.6610 3.2050 -1.1900 N.am 1 UNK -0.2950 8 H -1.5982 0.3224 1.4124 H 1 UNK 0.0698 9 H1 0.0785 0.8676 1.3697 H 1 UNK 0.0698 10 H2 0.6377 -0.9295 -0.2009 H 1 UNK 0.0295 11 H3 -1.0130 -1.4754 -0.2011 H 1 UNK 0.0295 12 H4 0.7849 -1.3430 2.2371 H 1 UNK 0.0231 13 H5 0.3548 -2.8061 1.3843 H 1 UNK 0.0231 14 H6 -0.8710 -1.9007 2.2390 H 1 UNK 0.0231 15 H7 -1.5286 2.7689 -2.0626 H 1 UNK 0.1482 16 H8 -1.9684 4.1394 -1.1482 H 1 UNK 0.1482 @BOND 1 7 5 am 2 4 5 1 3 4 1 1 4 5 6 2 5 2 1 1 6 2 3 1 7 1 8 1 8 1 9 1 9 2 10 1 10 2 11 1 11 3 12 1 12 3 13 1 13 3 14 1 14 7 15 1 15 7 16 1 @MOLECULE FDBF00809 19 18 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.0760 -0.9100 -0.4080 C.3 1 UNK 0.0963 2 C1 -1.3180 -1.7090 -0.5050 C.3 1 UNK -0.0596 3 C2 -0.2540 -1.0020 0.3860 C.3 1 UNK -0.0123 4 C3 0.0250 -1.8260 1.6590 C.3 1 UNK -0.0596 5 O 2.0990 -0.2700 0.3430 O.3 1 UNK -0.4503 6 C4 3.3130 -0.1420 -0.2780 C.2 1 UNK 0.3977 7 O1 3.5660 -0.5360 -1.4110 O.2 1 UNK -0.2267 8 N 4.2150 0.4890 0.5420 N.am 1 UNK -0.2950 9 H 1.3983 -1.8991 -0.6586 H 1 UNK 0.0700 10 H1 0.8972 -0.3278 -1.2877 H 1 UNK 0.0700 11 H2 -1.4965 -1.1216 -1.3814 H 1 UNK 0.0233 12 H3 -2.2298 -1.8155 0.0448 H 1 UNK 0.0233 13 H4 -0.9587 -2.6756 -0.7905 H 1 UNK 0.0233 14 H5 -0.6236 -0.0345 0.6548 H 1 UNK 0.0328 15 H6 0.3942 -2.7921 1.3847 H 1 UNK 0.0233 16 H7 -0.8805 -1.9358 2.2184 H 1 UNK 0.0233 17 H8 0.7549 -1.3219 2.2573 H 1 UNK 0.0233 18 H9 5.1343 0.6519 0.2295 H 1 UNK 0.1482 19 H10 3.9427 0.7787 1.4426 H 1 UNK 0.1482 @BOND 1 7 6 2 2 2 3 1 3 1 5 1 4 1 3 1 5 6 5 1 6 6 8 am 7 3 4 1 8 1 9 1 9 1 10 1 10 2 11 1 11 2 12 1 12 2 13 1 13 3 14 1 14 4 15 1 15 4 16 1 16 4 17 1 17 8 18 1 18 8 19 1 @MOLECULE FDBF00810 17 16 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.0760 -0.9100 -0.4080 C.3 1 UNK -0.0603 2 C1 -0.7150 0.4120 0.8150 C.3 1 UNK -0.0603 3 C2 -1.3180 -1.7090 -0.5050 C.3 1 UNK -0.0603 4 C3 -0.2540 -1.0020 0.3860 C.3 1 UNK -0.0405 5 C4 0.0250 -1.8260 1.6590 C.3 1 UNK -0.0603 6 H 0.9194 -0.3426 -1.3016 H 1 UNK 0.0235 7 H1 1.4073 -1.8946 -0.6642 H 1 UNK 0.0235 8 H2 1.8184 -0.4293 0.1942 H 1 UNK 0.0235 9 H3 -0.9143 1.0015 -0.0554 H 1 UNK 0.0235 10 H4 0.0554 0.8783 1.3928 H 1 UNK 0.0235 11 H5 -1.6048 0.3336 1.4041 H 1 UNK 0.0235 12 H6 -1.4965 -1.1216 -1.3814 H 1 UNK 0.0235 13 H7 -2.2298 -1.8155 0.0448 H 1 UNK 0.0235 14 H8 -0.9587 -2.6756 -0.7905 H 1 UNK 0.0235 15 H9 0.3457 -2.8092 1.3843 H 1 UNK 0.0235 16 H10 -0.8686 -1.8927 2.2437 H 1 UNK 0.0235 17 H11 0.7916 -1.3480 2.2324 H 1 UNK 0.0235 @BOND 1 3 4 1 2 1 4 1 3 4 2 1 4 4 5 1 5 1 6 1 6 1 7 1 7 1 8 1 8 2 9 1 9 2 10 1 10 2 11 1 11 3 12 1 12 3 13 1 13 3 14 1 14 5 15 1 15 5 16 1 16 5 17 1 @MOLECULE FDBF00811 22 21 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.0760 -0.9100 -0.4080 C.3 1 UNK 0.0989 2 C1 -0.7150 0.4120 0.8150 C.3 1 UNK -0.0570 3 C2 -1.3180 -1.7090 -0.5050 C.3 1 UNK -0.0570 4 C3 -0.2540 -1.0020 0.3860 C.3 1 UNK -0.0034 5 C4 0.0250 -1.8260 1.6590 C.3 1 UNK -0.0570 6 O 2.0990 -0.2700 0.3430 O.3 1 UNK -0.4500 7 C5 3.3130 -0.1420 -0.2780 C.2 1 UNK 0.3977 8 O1 3.5660 -0.5360 -1.4110 O.2 1 UNK -0.2267 9 N 4.2150 0.4890 0.5420 N.am 1 UNK -0.2950 10 H 1.3983 -1.8991 -0.6586 H 1 UNK 0.0703 11 H1 0.8972 -0.3278 -1.2877 H 1 UNK 0.0703 12 H2 -0.9143 1.0015 -0.0554 H 1 UNK 0.0236 13 H3 0.0554 0.8783 1.3928 H 1 UNK 0.0236 14 H4 -1.6048 0.3336 1.4041 H 1 UNK 0.0236 15 H5 -1.4965 -1.1216 -1.3814 H 1 UNK 0.0236 16 H6 -2.2298 -1.8155 0.0448 H 1 UNK 0.0236 17 H7 -0.9587 -2.6756 -0.7905 H 1 UNK 0.0236 18 H8 0.3457 -2.8092 1.3843 H 1 UNK 0.0236 19 H9 -0.8686 -1.8927 2.2437 H 1 UNK 0.0236 20 H10 0.7916 -1.3480 2.2324 H 1 UNK 0.0236 21 H11 5.1343 0.6519 0.2295 H 1 UNK 0.1482 22 H12 3.9427 0.7787 1.4426 H 1 UNK 0.1482 @BOND 1 8 7 2 2 3 4 1 3 1 6 1 4 1 4 1 5 7 6 1 6 7 9 am 7 4 2 1 8 4 5 1 9 1 10 1 10 1 11 1 11 2 12 1 12 2 13 1 13 2 14 1 14 3 15 1 15 3 16 1 16 3 17 1 17 5 18 1 18 5 19 1 19 5 20 1 20 9 21 1 21 9 22 1 @MOLECULE FDBF00812 23 22 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.7010 -1.8900 0.1320 C.3 1 UNK -0.0554 2 C1 -3.6740 -2.5410 -0.8420 C.3 1 UNK -0.0653 3 C2 1.0760 -0.9100 -0.4080 C.3 1 UNK -0.0601 4 C3 -0.7150 0.4120 0.8150 C.3 1 UNK -0.0601 5 C4 -1.3180 -1.7090 -0.5050 C.3 1 UNK -0.0484 6 C5 -0.2540 -1.0020 0.3860 C.3 1 UNK -0.0377 7 C6 0.0250 -1.8260 1.6590 C.3 1 UNK -0.0601 8 H -2.6076 -2.5100 0.9991 H 1 UNK 0.0263 9 H1 -3.0810 -0.9256 0.3974 H 1 UNK 0.0263 10 H2 -3.3087 -3.5080 -1.1183 H 1 UNK 0.0230 11 H3 -3.7652 -1.9310 -1.7163 H 1 UNK 0.0230 12 H4 -4.6318 -2.6415 -0.3757 H 1 UNK 0.0230 13 H5 0.9194 -0.3426 -1.3016 H 1 UNK 0.0235 14 H6 1.4073 -1.8946 -0.6642 H 1 UNK 0.0235 15 H7 1.8184 -0.4293 0.1942 H 1 UNK 0.0235 16 H8 -0.9143 1.0015 -0.0554 H 1 UNK 0.0235 17 H9 0.0554 0.8783 1.3928 H 1 UNK 0.0235 18 H10 -1.6048 0.3336 1.4041 H 1 UNK 0.0235 19 H11 -1.4393 -1.1289 -1.3959 H 1 UNK 0.0270 20 H12 -0.9445 -2.6964 -0.6792 H 1 UNK 0.0270 21 H13 0.3457 -2.8092 1.3843 H 1 UNK 0.0235 22 H14 -0.8686 -1.8927 2.2437 H 1 UNK 0.0235 23 H15 0.7916 -1.3480 2.2324 H 1 UNK 0.0235 @BOND 1 2 1 1 2 5 1 1 3 5 6 1 4 3 6 1 5 6 4 1 6 6 7 1 7 1 8 1 8 1 9 1 9 2 10 1 10 2 11 1 11 2 12 1 12 3 13 1 13 3 14 1 14 3 15 1 15 4 16 1 16 4 17 1 17 4 18 1 18 5 19 1 19 5 20 1 20 7 21 1 21 7 22 1 22 7 23 1 @MOLECULE FDBF00813 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 2.4558 0.1119 0.4121 H 1 UNK 0.0891 @BOND 1 6 4 2 2 4 5 1 3 4 3 1 4 5 1 2 5 3 2 2 6 1 2 1 7 3 7 1 @MOLECULE FDBF00814 20 19 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.6030 0.1140 -1.0370 C.3 1 UNK -0.0444 2 C1 -3.8560 0.6580 0.9360 C.3 1 UNK -0.0206 3 C2 -4.9060 1.3810 0.0850 C.3 1 UNK -0.0193 4 C3 -2.7520 1.6360 1.3540 C.3 1 UNK -0.0193 5 C4 -4.5140 0.0470 2.1780 C.3 1 UNK -0.0193 6 N -3.2500 -0.4210 0.1490 N.4 1 UNK 0.2286 7 H -2.1674 -0.6866 -1.5975 H 1 UNK 0.0777 8 H1 -1.8379 0.8030 -0.7458 H 1 UNK 0.0777 9 H2 -3.3272 0.6196 -1.6410 H 1 UNK 0.0777 10 H3 -4.4360 1.8033 -0.7785 H 1 UNK 0.0287 11 H4 -5.3578 2.1605 0.6622 H 1 UNK 0.0287 12 H5 -5.6572 0.6839 -0.2228 H 1 UNK 0.0287 13 H6 -2.2990 2.0570 0.4808 H 1 UNK 0.0287 14 H7 -2.0113 1.1153 1.9242 H 1 UNK 0.0287 15 H8 -3.1751 2.4184 1.9488 H 1 UNK 0.0287 16 H9 -5.2825 -0.6336 1.8762 H 1 UNK 0.0287 17 H10 -4.9413 0.8256 2.7748 H 1 UNK 0.0287 18 H11 -3.7776 -0.4776 2.7502 H 1 UNK 0.0287 19 H12 -2.5567 -0.9042 0.7202 H 1 UNK 0.2016 20 H13 -3.9825 -1.0695 -0.1396 H 1 UNK 0.2016 @BOND 1 1 6 1 2 3 2 1 3 6 2 1 4 2 4 1 5 2 5 1 6 1 7 1 7 1 8 1 8 1 9 1 9 3 10 1 10 3 11 1 11 3 12 1 12 4 13 1 13 4 14 1 14 4 15 1 15 5 16 1 16 5 17 1 17 5 18 1 18 6 19 1 19 6 20 1 @MOLECULE FDBF00815 24 23 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.6030 0.1140 -1.0370 C.3 1 UNK -0.0095 2 C1 -3.8560 0.6580 0.9360 C.3 1 UNK -0.0203 3 C2 -4.9060 1.3810 0.0850 C.3 1 UNK -0.0193 4 C3 -2.7520 1.6360 1.3540 C.3 1 UNK -0.0193 5 C4 -4.5140 0.0470 2.1780 C.3 1 UNK -0.0193 6 C5 -1.9610 -0.9850 -1.8870 C.3 1 UNK 0.0840 7 O -1.3190 -0.3670 -3.0060 O.3 1 UNK -0.3898 8 N -3.2500 -0.4210 0.1490 N.4 1 UNK 0.2324 9 H -3.3340 0.6249 -1.6282 H 1 UNK 0.0837 10 H1 -1.8281 0.7794 -0.7182 H 1 UNK 0.0837 11 H2 -4.4360 1.8033 -0.7785 H 1 UNK 0.0287 12 H3 -5.3578 2.1605 0.6622 H 1 UNK 0.0287 13 H4 -5.6572 0.6839 -0.2228 H 1 UNK 0.0287 14 H5 -2.2990 2.0570 0.4808 H 1 UNK 0.0287 15 H6 -2.0113 1.1153 1.9242 H 1 UNK 0.0287 16 H7 -3.1751 2.4184 1.9488 H 1 UNK 0.0287 17 H8 -5.2825 -0.6336 1.8762 H 1 UNK 0.0287 18 H9 -4.9413 0.8256 2.7748 H 1 UNK 0.0287 19 H10 -3.7776 -0.4776 2.7502 H 1 UNK 0.0287 20 H11 -1.2392 -1.5183 -1.3044 H 1 UNK 0.0610 21 H12 -2.7064 -1.6750 -2.2233 H 1 UNK 0.0610 22 H13 -0.6461 0.2557 -2.6893 H 1 UNK 0.2096 23 H14 -2.5567 -0.9042 0.7202 H 1 UNK 0.2019 24 H15 -3.9825 -1.0695 -0.1396 H 1 UNK 0.2019 @BOND 1 7 6 1 2 6 1 1 3 1 8 1 4 3 2 1 5 8 2 1 6 2 4 1 7 2 5 1 8 1 9 1 9 1 10 1 10 3 11 1 11 3 12 1 12 3 13 1 13 4 14 1 14 4 15 1 15 4 16 1 16 5 17 1 17 5 18 1 18 5 19 1 19 6 20 1 20 6 21 1 21 7 22 1 22 8 23 1 23 8 24 1 @MOLECULE FDBF00816 27 26 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.6030 0.1140 -1.0370 C.3 1 UNK -0.0068 2 C1 -3.8560 0.6580 0.9360 C.3 1 UNK -0.0203 3 C2 -4.9060 1.3810 0.0850 C.3 1 UNK -0.0193 4 C3 -2.7520 1.6360 1.3540 C.3 1 UNK -0.0193 5 C4 -4.5140 0.0470 2.1780 C.3 1 UNK -0.0193 6 C5 -0.9260 -1.8110 -1.1270 C.3 1 UNK -0.0339 7 C6 -1.9610 -0.9850 -1.8870 C.3 1 UNK 0.0920 8 O -1.3190 -0.3670 -3.0060 O.3 1 UNK -0.3868 9 N -3.2500 -0.4210 0.1490 N.4 1 UNK 0.2326 10 H -3.3340 0.6249 -1.6282 H 1 UNK 0.0839 11 H1 -1.8281 0.7794 -0.7182 H 1 UNK 0.0839 12 H2 -4.4360 1.8033 -0.7785 H 1 UNK 0.0287 13 H3 -5.3578 2.1605 0.6622 H 1 UNK 0.0287 14 H4 -5.6572 0.6839 -0.2228 H 1 UNK 0.0287 15 H5 -2.2990 2.0570 0.4808 H 1 UNK 0.0287 16 H6 -2.0113 1.1153 1.9242 H 1 UNK 0.0287 17 H7 -3.1751 2.4184 1.9488 H 1 UNK 0.0287 18 H8 -5.2825 -0.6336 1.8762 H 1 UNK 0.0287 19 H9 -4.9413 0.8256 2.7748 H 1 UNK 0.0287 20 H10 -3.7776 -0.4776 2.7502 H 1 UNK 0.0287 21 H11 -0.5186 -2.5573 -1.7765 H 1 UNK 0.0256 22 H12 -1.3931 -2.2842 -0.2887 H 1 UNK 0.0256 23 H13 -0.1410 -1.1703 -0.7832 H 1 UNK 0.0256 24 H14 -2.7396 -1.6556 -2.1852 H 1 UNK 0.0644 25 H15 -0.6229 0.2302 -2.6902 H 1 UNK 0.2100 26 H16 -2.5567 -0.9042 0.7202 H 1 UNK 0.2020 27 H17 -3.9825 -1.0695 -0.1396 H 1 UNK 0.2020 @BOND 1 8 7 1 2 7 6 1 3 7 1 1 4 1 9 1 5 3 2 1 6 9 2 1 7 2 4 1 8 2 5 1 9 1 10 1 10 1 11 1 11 3 12 1 12 3 13 1 13 3 14 1 14 4 15 1 15 4 16 1 16 4 17 1 17 5 18 1 18 5 19 1 19 5 20 1 20 6 21 1 21 6 22 1 22 6 23 1 23 7 24 1 24 8 25 1 25 9 26 1 26 9 27 1 @MOLECULE FDBF00817 7 7 0 0 0 SMALL GASTEIGER @ATOM 1 S 2.3970 -3.2130 1.1060 S.2 1 UNK 0.1153 2 N 3.1180 -1.7010 1.1920 N.ar 1 UNK -0.1993 3 C 2.2800 -0.8980 0.5310 C.ar 1 UNK 0.0564 4 C1 1.1340 -1.5380 0.0070 C.ar 1 UNK 0.0564 5 N1 1.0180 -2.8400 0.2250 N.ar 1 UNK -0.1993 6 H 2.4558 0.1119 0.4121 H 1 UNK 0.0852 7 H1 0.4191 -1.0145 -0.5220 H 1 UNK 0.0852 @BOND 1 1 2 ar 2 1 5 ar 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 3 6 1 7 4 7 1 @MOLECULE FDBF00818 31 33 0 0 0 SMALL GASTEIGER @ATOM 1 O -4.3190 -0.8360 -0.4830 O.3 1 UNK -0.5065 2 C -0.5870 2.0600 1.5320 C.3 1 UNK -0.0315 3 C1 -1.4900 0.9290 2.0990 C.3 1 UNK -0.0314 4 C2 -0.6500 -0.3540 2.0050 C.3 1 UNK -0.0234 5 C3 0.7870 0.1410 2.0350 C.3 1 UNK 0.0558 6 C4 0.7280 1.3600 1.1180 C.3 1 UNK -0.0234 7 C5 -2.8590 0.7850 1.4230 C.3 1 UNK -0.0208 8 C6 -2.7710 0.9610 -0.0700 C.ar 1 UNK -0.0025 9 C7 -1.9620 1.9900 -0.5800 C.ar 1 UNK -0.0404 10 C8 -1.2160 2.8700 0.3890 C.3 1 UNK -0.0241 11 C9 -1.9000 2.2070 -1.9600 C.ar 1 UNK -0.0581 12 C10 -2.6300 1.3950 -2.8270 C.ar 1 UNK -0.0580 13 C11 -3.4330 0.3730 -2.3210 C.ar 1 UNK -0.0199 14 C12 -3.5100 0.1600 -0.9450 C.ar 1 UNK 0.1203 15 O1 1.6800 -0.8340 1.5320 O.3 1 UNK -0.3918 16 H -4.8061 -1.3618 -1.0865 H 1 UNK 0.2921 17 H1 -0.4259 2.8112 2.2767 H 1 UNK 0.0307 18 H2 -1.7632 1.1631 3.1067 H 1 UNK 0.0307 19 H3 -0.8471 -0.9988 2.8358 H 1 UNK 0.0293 20 H4 -0.8694 -0.9253 1.1273 H 1 UNK 0.0293 21 H5 1.1430 0.3594 3.0201 H 1 UNK 0.0593 22 H6 1.5695 2.0009 1.2792 H 1 UNK 0.0293 23 H7 0.7538 1.1021 0.0799 H 1 UNK 0.0293 24 H8 -3.2478 -0.1893 1.6339 H 1 UNK 0.0317 25 H9 -3.5008 1.5492 1.8091 H 1 UNK 0.0317 26 H10 -1.8977 3.5824 0.8045 H 1 UNK 0.0316 27 H11 -0.4270 3.3567 -0.1454 H 1 UNK 0.0316 28 H12 -1.3139 2.9683 -2.3368 H 1 UNK 0.0620 29 H13 -2.5760 1.5506 -3.8458 H 1 UNK 0.0619 30 H14 -3.9711 -0.2266 -2.9660 H 1 UNK 0.0654 31 H15 1.4150 -1.0817 0.6324 H 1 UNK 0.2098 @BOND 1 12 13 ar 2 12 11 ar 3 13 14 ar 4 11 9 ar 5 14 1 1 6 14 8 ar 7 9 8 ar 8 9 10 1 9 8 7 1 10 10 2 1 11 6 2 1 12 6 5 1 13 7 3 1 14 2 3 1 15 15 5 1 16 4 5 1 17 4 3 1 18 1 16 1 19 2 17 1 20 3 18 1 21 4 19 1 22 4 20 1 23 5 21 1 24 6 22 1 25 6 23 1 26 7 24 1 27 7 25 1 28 10 26 1 29 10 27 1 30 11 28 1 31 12 29 1 32 13 30 1 33 15 31 1 @MOLECULE FDBF00819 33 35 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.5870 2.0600 1.5320 C.3 1 UNK -0.0289 2 C1 -1.4900 0.9290 2.0990 C.3 1 UNK -0.0313 3 C2 -0.6500 -0.3540 2.0050 C.3 1 UNK -0.0232 4 C3 0.7870 0.1410 2.0350 C.3 1 UNK 0.0583 5 C4 0.7280 1.3600 1.1180 C.3 1 UNK -0.0144 6 C5 -2.8590 0.7850 1.4230 C.3 1 UNK -0.0242 7 C6 -2.7710 0.9610 -0.0700 C.ar 1 UNK -0.0439 8 C7 -1.9620 1.9900 -0.5800 C.ar 1 UNK -0.0439 9 C8 -1.2160 2.8700 0.3890 C.3 1 UNK -0.0240 10 C9 -1.9000 2.2070 -1.9600 C.ar 1 UNK -0.0583 11 C10 -2.6300 1.3950 -2.8270 C.ar 1 UNK -0.0615 12 C11 -3.4330 0.3730 -2.3210 C.ar 1 UNK -0.0615 13 C12 -3.5100 0.1600 -0.9450 C.ar 1 UNK -0.0583 14 O 1.6800 -0.8340 1.5320 O.3 1 UNK -0.3915 15 C13 1.9570 2.2520 1.2520 C.3 1 UNK -0.0598 16 H -0.4259 2.8112 2.2767 H 1 UNK 0.0310 17 H1 -1.7632 1.1631 3.1067 H 1 UNK 0.0308 18 H2 -0.8471 -0.9988 2.8358 H 1 UNK 0.0293 19 H3 -0.8694 -0.9253 1.1273 H 1 UNK 0.0293 20 H4 1.1430 0.3594 3.0201 H 1 UNK 0.0596 21 H5 0.7342 1.1003 0.0800 H 1 UNK 0.0326 22 H6 -3.2478 -0.1893 1.6339 H 1 UNK 0.0316 23 H7 -3.5008 1.5492 1.8091 H 1 UNK 0.0316 24 H8 -1.8977 3.5824 0.8045 H 1 UNK 0.0316 25 H9 -0.4270 3.3567 -0.1454 H 1 UNK 0.0316 26 H10 -1.3139 2.9683 -2.3368 H 1 UNK 0.0620 27 H11 -2.5760 1.5506 -3.8458 H 1 UNK 0.0618 28 H12 -3.9711 -0.2266 -2.9660 H 1 UNK 0.0618 29 H13 -4.1133 -0.5898 -0.5724 H 1 UNK 0.0620 30 H14 1.4150 -1.0817 0.6324 H 1 UNK 0.2098 31 H15 2.0528 2.5771 2.2669 H 1 UNK 0.0233 32 H16 1.8508 3.1038 0.6132 H 1 UNK 0.0233 33 H17 2.8299 1.7012 0.9700 H 1 UNK 0.0233 @BOND 1 11 12 ar 2 11 10 ar 3 12 13 ar 4 10 8 ar 5 13 7 ar 6 8 7 ar 7 8 9 1 8 7 6 1 9 9 1 1 10 5 15 1 11 5 1 1 12 5 4 1 13 6 2 1 14 1 2 1 15 14 4 1 16 3 4 1 17 3 2 1 18 1 16 1 19 2 17 1 20 3 18 1 21 3 19 1 22 4 20 1 23 5 21 1 24 6 22 1 25 6 23 1 26 9 24 1 27 9 25 1 28 10 26 1 29 11 27 1 30 12 28 1 31 13 29 1 32 14 30 1 33 15 31 1 34 15 32 1 35 15 33 1 @MOLECULE FDBF00820 34 36 0 0 0 SMALL GASTEIGER @ATOM 1 O -4.3190 -0.8360 -0.4830 O.3 1 UNK -0.5065 2 C -0.5870 2.0600 1.5320 C.3 1 UNK -0.0289 3 C1 -1.4900 0.9290 2.0990 C.3 1 UNK -0.0311 4 C2 -0.6500 -0.3540 2.0050 C.3 1 UNK -0.0232 5 C3 0.7870 0.1410 2.0350 C.3 1 UNK 0.0583 6 C4 0.7280 1.3600 1.1180 C.3 1 UNK -0.0144 7 C5 -2.8590 0.7850 1.4230 C.3 1 UNK -0.0208 8 C6 -2.7710 0.9610 -0.0700 C.ar 1 UNK -0.0025 9 C7 -1.9620 1.9900 -0.5800 C.ar 1 UNK -0.0404 10 C8 -1.2160 2.8700 0.3890 C.3 1 UNK -0.0239 11 C9 -1.9000 2.2070 -1.9600 C.ar 1 UNK -0.0581 12 C10 -2.6300 1.3950 -2.8270 C.ar 1 UNK -0.0580 13 C11 -3.4330 0.3730 -2.3210 C.ar 1 UNK -0.0199 14 C12 -3.5100 0.1600 -0.9450 C.ar 1 UNK 0.1203 15 O1 1.6800 -0.8340 1.5320 O.3 1 UNK -0.3915 16 C13 1.9570 2.2520 1.2520 C.3 1 UNK -0.0598 17 H -4.8061 -1.3618 -1.0865 H 1 UNK 0.2921 18 H1 -0.4259 2.8112 2.2767 H 1 UNK 0.0310 19 H2 -1.7632 1.1631 3.1067 H 1 UNK 0.0308 20 H3 -0.8471 -0.9988 2.8358 H 1 UNK 0.0293 21 H4 -0.8694 -0.9253 1.1273 H 1 UNK 0.0293 22 H5 1.1430 0.3594 3.0201 H 1 UNK 0.0596 23 H6 0.7342 1.1003 0.0800 H 1 UNK 0.0326 24 H7 -3.2478 -0.1893 1.6339 H 1 UNK 0.0317 25 H8 -3.5008 1.5492 1.8091 H 1 UNK 0.0317 26 H9 -1.8977 3.5824 0.8045 H 1 UNK 0.0316 27 H10 -0.4270 3.3567 -0.1454 H 1 UNK 0.0316 28 H11 -1.3139 2.9683 -2.3368 H 1 UNK 0.0620 29 H12 -2.5760 1.5506 -3.8458 H 1 UNK 0.0619 30 H13 -3.9711 -0.2266 -2.9660 H 1 UNK 0.0654 31 H14 1.4150 -1.0817 0.6324 H 1 UNK 0.2098 32 H15 2.0528 2.5771 2.2669 H 1 UNK 0.0233 33 H16 1.8508 3.1038 0.6132 H 1 UNK 0.0233 34 H17 2.8299 1.7012 0.9700 H 1 UNK 0.0233 @BOND 1 12 13 ar 2 12 11 ar 3 13 14 ar 4 11 9 ar 5 14 1 1 6 14 8 ar 7 9 8 ar 8 9 10 1 9 8 7 1 10 10 2 1 11 6 16 1 12 6 2 1 13 6 5 1 14 7 3 1 15 2 3 1 16 15 5 1 17 4 5 1 18 4 3 1 19 1 17 1 20 2 18 1 21 3 19 1 22 4 20 1 23 4 21 1 24 5 22 1 25 6 23 1 26 7 24 1 27 7 25 1 28 10 26 1 29 10 27 1 30 11 28 1 31 12 29 1 32 13 30 1 33 15 31 1 34 16 32 1 35 16 33 1 36 16 34 1 @MOLECULE FDBF00821 40 42 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.5870 2.0600 1.5320 C.3 1 UNK -0.0287 2 C1 -1.4900 0.9290 2.0990 C.3 1 UNK -0.0313 3 C2 -0.6500 -0.3540 2.0050 C.3 1 UNK -0.0232 4 C3 0.7870 0.1410 2.0350 C.3 1 UNK 0.0586 5 C4 0.7280 1.3600 1.1180 C.3 1 UNK -0.0115 6 C5 -2.8590 0.7850 1.4230 C.3 1 UNK -0.0242 7 C6 -2.7710 0.9610 -0.0700 C.ar 1 UNK -0.0439 8 C7 -1.9620 1.9900 -0.5800 C.ar 1 UNK -0.0439 9 C8 -1.2160 2.8700 0.3890 C.3 1 UNK -0.0240 10 C9 -1.9000 2.2070 -1.9600 C.ar 1 UNK -0.0583 11 C10 -2.6300 1.3950 -2.8270 C.ar 1 UNK -0.0615 12 C11 -3.4330 0.3730 -2.3210 C.ar 1 UNK -0.0615 13 C12 -3.5100 0.1600 -0.9450 C.ar 1 UNK -0.0583 14 O 1.6800 -0.8340 1.5320 O.3 1 UNK -0.3915 15 C13 1.9570 2.2520 1.2520 C.3 1 UNK -0.0455 16 C14 3.2570 1.5600 0.8320 C.3 1 UNK -0.0294 17 C15 3.3140 1.1600 -0.6500 C.3 1 UNK 0.0442 18 O1 3.1220 2.3180 -1.4630 O.3 1 UNK -0.3950 19 H -0.4259 2.8112 2.2767 H 1 UNK 0.0310 20 H1 -1.7632 1.1631 3.1067 H 1 UNK 0.0308 21 H2 -0.8471 -0.9988 2.8358 H 1 UNK 0.0293 22 H3 -0.8694 -0.9253 1.1273 H 1 UNK 0.0293 23 H4 1.1430 0.3594 3.0201 H 1 UNK 0.0596 24 H5 0.7342 1.1003 0.0800 H 1 UNK 0.0328 25 H6 -3.2478 -0.1893 1.6339 H 1 UNK 0.0316 26 H7 -3.5008 1.5492 1.8091 H 1 UNK 0.0316 27 H8 -1.8977 3.5824 0.8045 H 1 UNK 0.0316 28 H9 -0.4270 3.3567 -0.1454 H 1 UNK 0.0316 29 H10 -1.3139 2.9683 -2.3368 H 1 UNK 0.0620 30 H11 -2.5760 1.5506 -3.8458 H 1 UNK 0.0618 31 H12 -3.9711 -0.2266 -2.9660 H 1 UNK 0.0618 32 H13 -4.1133 -0.5898 -0.5724 H 1 UNK 0.0620 33 H14 1.4150 -1.0817 0.6324 H 1 UNK 0.2098 34 H15 1.8181 3.1161 0.6364 H 1 UNK 0.0270 35 H16 2.0532 2.5053 2.2871 H 1 UNK 0.0270 36 H17 4.0700 2.2269 1.0299 H 1 UNK 0.0287 37 H18 3.3149 0.6521 1.3953 H 1 UNK 0.0287 38 H19 4.2682 0.7267 -0.8661 H 1 UNK 0.0557 39 H20 2.5435 0.4470 -0.8570 H 1 UNK 0.0557 40 H21 3.8205 2.9643 -1.2753 H 1 UNK 0.2094 @BOND 1 11 12 ar 2 11 10 ar 3 12 13 ar 4 10 8 ar 5 18 17 1 6 13 7 ar 7 17 16 1 8 8 7 ar 9 8 9 1 10 7 6 1 11 9 1 1 12 16 15 1 13 5 15 1 14 5 1 1 15 5 4 1 16 6 2 1 17 14 4 1 18 1 2 1 19 3 4 1 20 3 2 1 21 1 19 1 22 2 20 1 23 3 21 1 24 3 22 1 25 4 23 1 26 5 24 1 27 6 25 1 28 6 26 1 29 9 27 1 30 9 28 1 31 10 29 1 32 11 30 1 33 12 31 1 34 13 32 1 35 14 33 1 36 15 34 1 37 15 35 1 38 16 36 1 39 16 37 1 40 17 38 1 41 17 39 1 42 18 40 1 @MOLECULE FDBF00822 37 39 0 0 0 SMALL GASTEIGER @ATOM 1 O -4.3190 -0.8360 -0.4830 O.3 1 UNK -0.5065 2 C -0.5870 2.0600 1.5320 C.3 1 UNK -0.0287 3 C1 -1.4900 0.9290 2.0990 C.3 1 UNK -0.0311 4 C2 -0.6500 -0.3540 2.0050 C.3 1 UNK -0.0232 5 C3 0.7870 0.1410 2.0350 C.3 1 UNK 0.0586 6 C4 0.7280 1.3600 1.1180 C.3 1 UNK -0.0118 7 C5 -2.8590 0.7850 1.4230 C.3 1 UNK -0.0208 8 C6 -2.7710 0.9610 -0.0700 C.ar 1 UNK -0.0025 9 C7 -1.9620 1.9900 -0.5800 C.ar 1 UNK -0.0404 10 C8 -1.2160 2.8700 0.3890 C.3 1 UNK -0.0239 11 C9 -1.9000 2.2070 -1.9600 C.ar 1 UNK -0.0581 12 C10 -2.6300 1.3950 -2.8270 C.ar 1 UNK -0.0580 13 C11 -3.4330 0.3730 -2.3210 C.ar 1 UNK -0.0199 14 C12 -3.5100 0.1600 -0.9450 C.ar 1 UNK 0.1203 15 O1 1.6800 -0.8340 1.5320 O.3 1 UNK -0.3915 16 C13 1.9570 2.2520 1.2520 C.3 1 UNK -0.0504 17 C14 3.2570 1.5600 0.8320 C.3 1 UNK -0.0649 18 H -4.8061 -1.3618 -1.0865 H 1 UNK 0.2921 19 H1 -0.4259 2.8112 2.2767 H 1 UNK 0.0310 20 H2 -1.7632 1.1631 3.1067 H 1 UNK 0.0308 21 H3 -0.8471 -0.9988 2.8358 H 1 UNK 0.0293 22 H4 -0.8694 -0.9253 1.1273 H 1 UNK 0.0293 23 H5 1.1430 0.3594 3.0201 H 1 UNK 0.0596 24 H6 0.7342 1.1003 0.0800 H 1 UNK 0.0328 25 H7 -3.2478 -0.1893 1.6339 H 1 UNK 0.0317 26 H8 -3.5008 1.5492 1.8091 H 1 UNK 0.0317 27 H9 -1.8977 3.5824 0.8045 H 1 UNK 0.0316 28 H10 -0.4270 3.3567 -0.1454 H 1 UNK 0.0316 29 H11 -1.3139 2.9683 -2.3368 H 1 UNK 0.0620 30 H12 -2.5760 1.5506 -3.8458 H 1 UNK 0.0619 31 H13 -3.9711 -0.2266 -2.9660 H 1 UNK 0.0654 32 H14 1.4150 -1.0817 0.6324 H 1 UNK 0.2098 33 H15 1.8181 3.1161 0.6364 H 1 UNK 0.0266 34 H16 2.0532 2.5053 2.2871 H 1 UNK 0.0266 35 H17 3.1995 1.2901 -0.2018 H 1 UNK 0.0230 36 H18 3.3995 0.6796 1.4231 H 1 UNK 0.0230 37 H19 4.0804 2.2269 0.9812 H 1 UNK 0.0230 @BOND 1 12 13 ar 2 12 11 ar 3 13 14 ar 4 11 9 ar 5 14 1 1 6 14 8 ar 7 9 8 ar 8 9 10 1 9 8 7 1 10 10 2 1 11 17 16 1 12 6 16 1 13 6 2 1 14 6 5 1 15 7 3 1 16 2 3 1 17 15 5 1 18 4 5 1 19 4 3 1 20 1 18 1 21 2 19 1 22 3 20 1 23 4 21 1 24 4 22 1 25 5 23 1 26 6 24 1 27 7 25 1 28 7 26 1 29 10 27 1 30 10 28 1 31 11 29 1 32 12 30 1 33 13 31 1 34 15 32 1 35 16 33 1 36 16 34 1 37 17 35 1 38 17 36 1 39 17 37 1 @MOLECULE FDBF00823 21 20 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.9570 2.2520 1.2520 C.3 1 UNK -0.0629 2 C1 3.2570 1.5600 0.8320 C.3 1 UNK -0.0297 3 C2 3.3140 1.1600 -0.6500 C.3 1 UNK 0.0550 4 O 3.1220 2.3180 -1.4630 O.3 1 UNK -0.3918 5 C3 4.6490 0.5170 -1.0530 C.3 1 UNK -0.0271 6 C4 4.9330 -0.8060 -0.3410 C.3 1 UNK -0.0536 7 C5 6.2340 -1.4370 -0.8440 C.3 1 UNK -0.0652 8 H 2.0023 2.4945 2.2932 H 1 UNK 0.0231 9 H1 1.1304 1.5963 1.0742 H 1 UNK 0.0231 10 H2 1.8300 3.1487 0.6821 H 1 UNK 0.0231 11 H3 4.0700 2.2269 1.0299 H 1 UNK 0.0287 12 H4 3.3149 0.6521 1.3953 H 1 UNK 0.0287 13 H5 2.5400 0.4361 -0.7975 H 1 UNK 0.0593 14 H6 3.8409 2.9490 -1.3019 H 1 UNK 0.2098 15 H7 5.4377 1.2018 -0.8208 H 1 UNK 0.0290 16 H8 4.5898 0.3027 -2.0997 H 1 UNK 0.0290 17 H9 4.1238 -1.4817 -0.5241 H 1 UNK 0.0263 18 H10 5.0331 -0.6124 0.7066 H 1 UNK 0.0263 19 H11 6.1513 -1.6376 -1.8918 H 1 UNK 0.0230 20 H12 6.4130 -2.3519 -0.3188 H 1 UNK 0.0230 21 H13 7.0469 -0.7626 -0.6730 H 1 UNK 0.0230 @BOND 1 4 3 1 2 5 3 1 3 5 6 1 4 7 6 1 5 3 2 1 6 2 1 1 7 1 8 1 8 1 9 1 9 1 10 1 10 2 11 1 11 2 12 1 12 3 13 1 13 4 14 1 14 5 15 1 15 5 16 1 16 6 17 1 17 6 18 1 18 7 19 1 19 7 20 1 20 7 21 1 @MOLECULE FDBF00824 30 32 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.5870 2.0600 1.5320 C.3 1 UNK -0.0315 2 C1 -1.4900 0.9290 2.0990 C.3 1 UNK -0.0315 3 C2 -0.6500 -0.3540 2.0050 C.3 1 UNK -0.0234 4 C3 0.7870 0.1410 2.0350 C.3 1 UNK 0.0558 5 C4 0.7280 1.3600 1.1180 C.3 1 UNK -0.0234 6 C5 -2.8590 0.7850 1.4230 C.3 1 UNK -0.0242 7 C6 -2.7710 0.9610 -0.0700 C.ar 1 UNK -0.0439 8 C7 -1.9620 1.9900 -0.5800 C.ar 1 UNK -0.0439 9 C8 -1.2160 2.8700 0.3890 C.3 1 UNK -0.0242 10 C9 -1.9000 2.2070 -1.9600 C.ar 1 UNK -0.0583 11 C10 -2.6300 1.3950 -2.8270 C.ar 1 UNK -0.0615 12 C11 -3.4330 0.3730 -2.3210 C.ar 1 UNK -0.0615 13 C12 -3.5100 0.1600 -0.9450 C.ar 1 UNK -0.0583 14 O 1.6800 -0.8340 1.5320 O.3 1 UNK -0.3918 15 H -0.4259 2.8112 2.2767 H 1 UNK 0.0307 16 H1 -1.7632 1.1631 3.1067 H 1 UNK 0.0307 17 H2 -0.8533 -0.8752 1.0929 H 1 UNK 0.0293 18 H3 -0.8635 -1.0436 2.7948 H 1 UNK 0.0293 19 H4 1.1430 0.3594 3.0201 H 1 UNK 0.0593 20 H5 1.5695 2.0009 1.2792 H 1 UNK 0.0293 21 H6 0.7538 1.1021 0.0799 H 1 UNK 0.0293 22 H7 -3.5203 1.5266 1.8201 H 1 UNK 0.0316 23 H8 -3.2227 -0.2020 1.6190 H 1 UNK 0.0316 24 H9 -0.4398 3.3844 -0.1381 H 1 UNK 0.0316 25 H10 -1.9145 3.5587 0.8164 H 1 UNK 0.0316 26 H11 -1.3139 2.9683 -2.3368 H 1 UNK 0.0620 27 H12 -2.5760 1.5506 -3.8458 H 1 UNK 0.0618 28 H13 -3.9711 -0.2266 -2.9660 H 1 UNK 0.0618 29 H14 -4.1133 -0.5898 -0.5724 H 1 UNK 0.0620 30 H15 1.4150 -1.0817 0.6324 H 1 UNK 0.2098 @BOND 1 1 2 1 2 1 5 1 3 1 9 1 4 2 3 1 5 2 6 1 6 3 4 1 7 4 14 1 8 4 5 1 9 6 7 1 10 7 8 ar 11 7 13 ar 12 8 9 1 13 8 10 ar 14 10 11 ar 15 11 12 ar 16 12 13 ar 17 1 15 1 18 2 16 1 19 3 17 1 20 3 18 1 21 4 19 1 22 5 20 1 23 5 21 1 24 6 22 1 25 6 23 1 26 9 24 1 27 9 25 1 28 10 26 1 29 11 27 1 30 12 28 1 31 13 29 1 32 14 30 1 @MOLECULE FDBF00825 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 O 5.7340 0.4370 0.7620 O.3 1 UNK -0.3705 2 C 5.4600 1.5810 -0.0020 C.3 1 UNK 0.0954 3 C1 5.8950 1.6030 1.5240 C.3 1 UNK 0.0754 4 Cl 3.4810 2.2360 -1.7190 Cl 1 UNK -0.1227 5 C2 3.9420 1.8250 -0.0640 C.3 1 UNK 0.0510 6 H 5.7889 1.9901 -0.9344 H 1 UNK 0.0631 7 H1 5.1917 1.8573 2.2892 H 1 UNK 0.0586 8 H2 6.6698 2.0530 2.1089 H 1 UNK 0.0586 9 H3 3.4253 0.9391 0.2410 H 1 UNK 0.0456 10 H4 3.6825 2.6312 0.5900 H 1 UNK 0.0456 @BOND 1 4 5 1 2 5 2 1 3 2 1 1 4 2 3 1 5 1 3 1 6 2 6 1 7 3 7 1 8 3 8 1 9 5 9 1 10 5 10 1 @MOLECULE FDBF00826 7 7 0 0 0 SMALL GASTEIGER @ATOM 1 O 5.7340 0.4370 0.7620 O.3 1 UNK -0.3752 2 C 5.4600 1.5810 -0.0020 C.3 1 UNK 0.0711 3 C1 5.8950 1.6030 1.5240 C.3 1 UNK 0.0711 4 H 4.4570 1.8200 -0.2880 H 1 UNK 0.0583 5 H1 5.8064 2.0092 -0.9193 H 1 UNK 0.0583 6 H2 6.8699 1.9390 1.8097 H 1 UNK 0.0583 7 H3 5.5083 1.9965 2.4408 H 1 UNK 0.0583 @BOND 1 1 2 1 2 1 3 1 3 2 3 1 4 2 4 1 5 2 5 1 6 3 6 1 7 3 7 1 @MOLECULE FDBF00827 25 25 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.5520 0.0010 0.9630 C.3 1 UNK -0.0387 2 C1 1.3910 -1.2330 -0.1200 C.3 1 UNK -0.0152 3 C2 2.9190 -1.3500 -0.2020 C.3 1 UNK -0.0479 4 C3 3.3480 -2.5660 -1.0200 C.3 1 UNK -0.0527 5 C4 2.7230 -3.8520 -0.4870 C.3 1 UNK -0.0530 6 C5 1.2040 -3.7430 -0.4000 C.3 1 UNK -0.0527 7 C6 0.7710 -2.5290 0.4190 C.3 1 UNK -0.0479 8 C7 0.9870 -0.0410 0.7470 C.3 1 UNK 0.0553 9 O 1.5830 -0.2760 2.0400 O.3 1 UNK -0.3918 10 H -1.0391 0.1740 0.0261 H 1 UNK 0.0255 11 H1 -0.7953 0.7907 1.6427 H 1 UNK 0.0255 12 H2 -0.8808 -0.9328 1.3688 H 1 UNK 0.0255 13 H3 1.0167 -1.0719 -1.1094 H 1 UNK 0.0326 14 H4 3.3104 -0.4668 -0.6620 H 1 UNK 0.0269 15 H5 3.2991 -1.4648 0.7916 H 1 UNK 0.0269 16 H6 3.0419 -2.4265 -2.0357 H 1 UNK 0.0265 17 H7 4.4118 -2.6575 -0.9499 H 1 UNK 0.0265 18 H8 3.1136 -4.0494 0.4894 H 1 UNK 0.0265 19 H9 2.9638 -4.6464 -1.1622 H 1 UNK 0.0265 20 H10 0.8187 -4.6281 0.0616 H 1 UNK 0.0265 21 H11 0.8202 -3.6300 -1.3924 H 1 UNK 0.0265 22 H12 1.0812 -2.6663 1.4338 H 1 UNK 0.0269 23 H13 -0.2935 -2.4433 0.3527 H 1 UNK 0.0269 24 H14 1.2982 0.8707 0.2814 H 1 UNK 0.0593 25 H15 1.2561 -1.1158 2.3989 H 1 UNK 0.2098 @BOND 1 4 5 1 2 4 3 1 3 5 6 1 4 6 7 1 5 3 2 1 6 2 7 1 7 2 8 1 8 8 1 1 9 8 9 1 10 1 10 1 11 1 11 1 12 1 12 1 13 2 13 1 14 3 14 1 15 3 15 1 16 4 16 1 17 4 17 1 18 5 18 1 19 5 19 1 20 6 20 1 21 6 21 1 22 7 22 1 23 7 23 1 24 8 24 1 25 9 25 1 @MOLECULE FDBF00828 28 28 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.5520 0.0010 0.9630 C.3 1 UNK -0.0294 2 C1 -1.3630 0.4140 -0.2690 C.3 1 UNK -0.0629 3 C2 1.3910 -1.2330 -0.1200 C.3 1 UNK -0.0150 4 C3 2.9190 -1.3500 -0.2020 C.3 1 UNK -0.0479 5 C4 3.3480 -2.5660 -1.0200 C.3 1 UNK -0.0527 6 C5 2.7230 -3.8520 -0.4870 C.3 1 UNK -0.0530 7 C6 1.2040 -3.7430 -0.4000 C.3 1 UNK -0.0527 8 C7 0.7710 -2.5290 0.4190 C.3 1 UNK -0.0479 9 C8 0.9870 -0.0410 0.7470 C.3 1 UNK 0.0578 10 O 1.5830 -0.2760 2.0400 O.3 1 UNK -0.3915 11 H -0.8730 -0.9753 1.2607 H 1 UNK 0.0287 12 H1 -0.7313 0.7496 1.7062 H 1 UNK 0.0287 13 H2 -1.2191 -0.3051 -1.0482 H 1 UNK 0.0231 14 H3 -1.0354 1.3753 -0.6058 H 1 UNK 0.0231 15 H4 -2.4010 0.4602 -0.0136 H 1 UNK 0.0231 16 H5 1.0167 -1.0719 -1.1094 H 1 UNK 0.0326 17 H6 3.3104 -0.4668 -0.6620 H 1 UNK 0.0269 18 H7 3.2991 -1.4648 0.7916 H 1 UNK 0.0269 19 H8 3.0419 -2.4265 -2.0357 H 1 UNK 0.0265 20 H9 4.4118 -2.6575 -0.9499 H 1 UNK 0.0265 21 H10 3.1136 -4.0494 0.4894 H 1 UNK 0.0265 22 H11 2.9638 -4.6464 -1.1622 H 1 UNK 0.0265 23 H12 0.8187 -4.6281 0.0616 H 1 UNK 0.0265 24 H13 0.8202 -3.6300 -1.3924 H 1 UNK 0.0265 25 H14 1.0812 -2.6663 1.4338 H 1 UNK 0.0269 26 H15 -0.2935 -2.4433 0.3527 H 1 UNK 0.0269 27 H16 1.2982 0.8707 0.2814 H 1 UNK 0.0596 28 H17 1.2561 -1.1158 2.3989 H 1 UNK 0.2098 @BOND 1 5 6 1 2 5 4 1 3 6 7 1 4 7 8 1 5 2 1 1 6 4 3 1 7 3 8 1 8 3 9 1 9 9 1 1 10 9 10 1 11 1 11 1 12 1 12 1 13 2 13 1 14 2 14 1 15 2 15 1 16 3 16 1 17 4 17 1 18 4 18 1 19 5 19 1 20 5 20 1 21 6 21 1 22 6 22 1 23 7 23 1 24 7 24 1 25 8 25 1 26 8 26 1 27 9 27 1 28 10 28 1 @MOLECULE FDBF00829 27 29 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 0.2444 3 N -0.6590 0.3840 0.3460 N.am 1 UNK -0.3108 4 C1 -0.1920 -0.9230 -0.1100 C.3 1 UNK 0.0187 5 C2 1.1920 -1.2320 0.4510 C.3 1 UNK 0.0007 6 C3 2.1280 -0.0960 0.1120 C.ar 1 UNK -0.0275 7 C4 1.6360 1.2210 0.1190 C.ar 1 UNK 0.0404 8 C5 2.4940 2.2960 -0.1330 C.ar 1 UNK -0.0493 9 C6 3.8410 2.0620 -0.3990 C.ar 1 UNK -0.0608 10 C7 4.3360 0.7590 -0.4140 C.ar 1 UNK -0.0583 11 C8 3.4910 -0.3290 -0.1490 C.ar 1 UNK -0.0432 12 C9 4.0550 -1.7260 -0.2270 C.3 1 UNK -0.0274 13 C10 3.1480 -2.7900 0.3890 C.3 1 UNK -0.0485 14 C11 1.7030 -2.5860 -0.0540 C.3 1 UNK -0.0445 15 H -1.5982 0.4905 0.6213 H 1 UNK 0.1490 16 H1 -0.1452 -0.9250 -1.1790 H 1 UNK 0.0468 17 H2 -0.8757 -1.6701 0.2354 H 1 UNK 0.0468 18 H3 1.1394 -1.3145 1.5165 H 1 UNK 0.0364 19 H4 2.1297 3.2615 -0.1219 H 1 UNK 0.0625 20 H5 4.4742 2.8553 -0.5855 H 1 UNK 0.0618 21 H6 5.3331 0.5932 -0.6219 H 1 UNK 0.0620 22 H7 4.9922 -1.7412 0.2890 H 1 UNK 0.0313 23 H8 4.1565 -1.9646 -1.2651 H 1 UNK 0.0313 24 H9 3.2015 -2.7230 1.4556 H 1 UNK 0.0269 25 H10 3.4761 -3.7544 0.0616 H 1 UNK 0.0269 26 H11 1.6523 -2.6088 -1.1226 H 1 UNK 0.0272 27 H12 1.0950 -3.3672 0.3522 H 1 UNK 0.0272 @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 5 14 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 16 13 14 1 17 3 15 1 18 4 16 1 19 4 17 1 20 5 18 1 21 8 19 1 22 9 20 1 23 10 21 1 24 12 22 1 25 12 23 1 26 13 24 1 27 13 25 1 28 14 26 1 29 14 27 1 @MOLECULE FDBF00830 22 23 0 0 0 SMALL GASTEIGER @ATOM 1 N -3.9570 -1.1170 0.5050 N.4 1 UNK 0.2353 2 C -2.7220 -0.6970 1.2080 C.3 1 UNK -0.0316 3 C1 -2.0900 0.5450 0.5480 C.3 1 UNK -0.0093 4 C2 -2.8280 0.8490 -0.7710 C.3 1 UNK -0.0266 5 C3 -2.8670 -0.4250 -1.6330 C.3 1 UNK -0.0093 6 C4 -3.5930 -1.5410 -0.8640 C.3 1 UNK -0.0316 7 C5 -4.2820 1.1900 -0.4040 C.3 1 UNK -0.0093 8 C6 -4.8810 0.0350 0.4170 C.3 1 UNK -0.0316 9 H -4.4058 -1.8818 1.0090 H 1 UNK 0.2033 10 H1 -2.0167 -1.5012 1.1821 H 1 UNK 0.0814 11 H2 -2.9784 -0.4472 2.2164 H 1 UNK 0.0814 12 H3 -1.0568 0.3554 0.3445 H 1 UNK 0.0320 13 H4 -2.1723 1.3836 1.2075 H 1 UNK 0.0320 14 H5 -2.3418 1.6428 -1.2986 H 1 UNK 0.0306 15 H6 -1.8677 -0.7364 -1.8549 H 1 UNK 0.0320 16 H7 -3.3881 -0.2229 -2.5454 H 1 UNK 0.0320 17 H8 -4.4847 -1.8033 -1.3940 H 1 UNK 0.0814 18 H9 -2.9306 -2.3779 -0.7880 H 1 UNK 0.0814 19 H10 -4.8538 1.3278 -1.2979 H 1 UNK 0.0320 20 H11 -4.3052 2.0908 0.1730 H 1 UNK 0.0320 21 H12 -5.0912 0.3861 1.4057 H 1 UNK 0.0814 22 H13 -5.7734 -0.2927 -0.0740 H 1 UNK 0.0814 @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 4 7 1 8 5 6 1 9 7 8 1 10 1 9 1 11 2 10 1 12 2 11 1 13 3 12 1 14 3 13 1 15 4 14 1 16 5 15 1 17 5 16 1 18 6 17 1 19 6 18 1 20 7 19 1 21 7 20 1 22 8 21 1 23 8 22 1 @MOLECULE FDBF00831 19 19 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.6050 -0.0320 0.2600 C.ar 1 UNK 0.1226 2 C1 1.3850 -1.1820 0.1780 C.ar 1 UNK -0.0088 3 C2 2.7360 -1.0810 -0.1530 C.ar 1 UNK -0.0554 4 C3 3.3020 0.1700 -0.4010 C.ar 1 UNK -0.0610 5 C4 2.5160 1.3190 -0.3170 C.ar 1 UNK -0.0554 6 C5 1.1650 1.2180 0.0150 C.ar 1 UNK -0.0088 7 C6 0.7970 -2.5300 0.4380 C.3 1 UNK -0.0362 8 C7 0.3410 2.4610 0.1000 C.3 1 UNK -0.0362 9 O -0.7220 -0.1310 0.5860 O.3 1 UNK -0.5062 10 H 3.3171 -1.9316 -0.2145 H 1 UNK 0.0621 11 H1 4.3016 0.2450 -0.6464 H 1 UNK 0.0618 12 H2 2.9342 2.2445 -0.5006 H 1 UNK 0.0621 13 H3 1.5545 -3.2773 0.3253 H 1 UNK 0.0279 14 H4 0.0069 -2.7150 -0.2594 H 1 UNK 0.0279 15 H5 0.4084 -2.5635 1.4344 H 1 UNK 0.0279 16 H6 0.9529 3.3104 -0.1215 H 1 UNK 0.0279 17 H7 -0.0586 2.5572 1.0879 H 1 UNK 0.0279 18 H8 -0.4616 2.4058 -0.6055 H 1 UNK 0.0279 19 H9 -1.2496 0.6413 0.6420 H 1 UNK 0.2922 @BOND 1 4 5 ar 2 4 3 ar 3 5 6 ar 4 3 2 ar 5 6 8 1 6 6 1 ar 7 2 1 ar 8 2 7 1 9 1 9 1 10 3 10 1 11 4 11 1 12 5 12 1 13 7 13 1 14 7 14 1 15 7 15 1 16 8 16 1 17 8 17 1 18 8 18 1 19 9 19 1 @MOLECULE FDBF00832 22 22 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.6050 -0.0320 0.2600 C.ar 1 UNK 0.1259 2 C1 1.3850 -1.1820 0.1780 C.ar 1 UNK -0.0085 3 C2 2.7360 -1.0810 -0.1530 C.ar 1 UNK -0.0554 4 C3 3.3020 0.1700 -0.4010 C.ar 1 UNK -0.0610 5 C4 2.5160 1.3190 -0.3170 C.ar 1 UNK -0.0554 6 C5 1.1650 1.2180 0.0150 C.ar 1 UNK -0.0085 7 C6 0.7970 -2.5300 0.4380 C.3 1 UNK -0.0362 8 C7 0.3410 2.4610 0.1000 C.3 1 UNK -0.0362 9 C8 -1.6360 -0.2880 -0.4920 C.3 1 UNK 0.0788 10 O -0.7220 -0.1310 0.5860 O.3 1 UNK -0.4946 11 H 3.3171 -1.9316 -0.2145 H 1 UNK 0.0621 12 H1 4.3016 0.2450 -0.6464 H 1 UNK 0.0618 13 H2 2.9342 2.2445 -0.5006 H 1 UNK 0.0621 14 H3 1.5545 -3.2773 0.3253 H 1 UNK 0.0279 15 H4 0.0069 -2.7150 -0.2594 H 1 UNK 0.0279 16 H5 0.4084 -2.5635 1.4344 H 1 UNK 0.0279 17 H6 0.9529 3.3104 -0.1215 H 1 UNK 0.0279 18 H7 -0.0586 2.5572 1.0879 H 1 UNK 0.0279 19 H8 -0.4616 2.4058 -0.6055 H 1 UNK 0.0279 20 H9 -2.6326 -0.3529 -0.1080 H 1 UNK 0.0660 21 H10 -1.4023 -1.1827 -1.0304 H 1 UNK 0.0660 22 H11 -1.5609 0.5534 -1.1487 H 1 UNK 0.0660 @BOND 1 9 10 1 2 4 5 ar 3 4 3 ar 4 5 6 ar 5 3 2 ar 6 6 8 1 7 6 1 ar 8 2 1 ar 9 2 7 1 10 1 10 1 11 3 11 1 12 4 12 1 13 5 13 1 14 7 14 1 15 7 15 1 16 7 16 1 17 8 17 1 18 8 18 1 19 8 19 1 20 9 20 1 21 9 21 1 22 9 22 1 @MOLECULE FDBF00834 21 21 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.4780 -0.6510 0.2460 C.3 1 UNK -0.0338 2 C1 0.2860 -1.7000 1.3400 C.3 1 UNK -0.0244 3 O 5.1000 -1.5360 0.6980 O.2 1 UNK -0.2695 4 C2 4.2040 -0.7970 0.2920 C.2 1 UNK 0.2645 5 N 4.4280 0.5120 -0.1050 N.am 1 UNK -0.2476 6 C3 3.4800 1.3910 -0.6060 C.2 1 UNK 0.2645 7 O1 3.7530 2.5340 -0.9720 O.2 1 UNK -0.2695 8 C4 2.0850 0.8310 -0.7460 C.3 1 UNK 0.0468 9 N1 1.8610 -0.1730 0.2940 N.4 1 UNK 0.2481 10 C5 2.7870 -1.2930 0.1250 C.3 1 UNK 0.0468 11 H 0.2807 -1.0877 -0.7107 H 1 UNK 0.0812 12 H1 -0.1962 0.1654 0.4003 H 1 UNK 0.0812 13 H2 0.9635 -2.5122 1.1782 H 1 UNK 0.0281 14 H3 -0.7199 -2.0638 1.3127 H 1 UNK 0.0281 15 H4 0.4799 -1.2587 2.2953 H 1 UNK 0.0281 16 H5 5.3490 0.8502 -0.0234 H 1 UNK 0.1578 17 H6 1.9765 0.3782 -1.7094 H 1 UNK 0.0913 18 H7 1.3697 1.6201 -0.6427 H 1 UNK 0.0913 19 H8 2.0289 0.2565 1.2038 H 1 UNK 0.2044 20 H9 2.5810 -2.0416 0.8612 H 1 UNK 0.0913 21 H10 2.6667 -1.7141 -0.8513 H 1 UNK 0.0913 @BOND 1 7 6 2 2 8 6 1 3 8 9 1 4 6 5 am 5 5 4 am 6 10 4 1 7 10 9 1 8 1 9 1 9 1 2 1 10 4 3 2 11 1 11 1 12 1 12 1 13 2 13 1 14 2 14 1 15 2 15 1 16 5 16 1 17 8 17 1 18 8 18 1 19 9 19 1 20 10 20 1 21 10 21 1 @MOLECULE FDBF00835 18 18 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.4650 0.5530 0.3950 C.3 1 UNK -0.0421 2 O -3.9490 -1.9120 -1.6380 O.2 1 UNK -0.2695 3 C1 -3.6000 -0.9560 -0.9470 C.2 1 UNK 0.2645 4 N -4.4840 -0.2240 -0.1690 N.am 1 UNK -0.2476 5 C2 -4.1730 0.8830 0.6050 C.2 1 UNK 0.2645 6 O1 -5.0150 1.5090 1.2480 O.2 1 UNK -0.2695 7 C3 -2.7300 1.3270 0.5530 C.3 1 UNK 0.0466 8 N1 -1.8740 0.1610 0.3390 N.4 1 UNK 0.2461 9 C4 -2.1740 -0.4580 -0.9520 C.3 1 UNK 0.0466 10 H 0.1511 -0.3075 0.2372 H 1 UNK 0.0778 11 H1 -0.2499 0.9746 1.3547 H 1 UNK 0.0778 12 H2 -0.2661 1.2785 -0.3659 H 1 UNK 0.0778 13 H3 -5.4233 -0.5190 -0.1661 H 1 UNK 0.1578 14 H4 -2.5979 2.0201 -0.2514 H 1 UNK 0.0913 15 H5 -2.4669 1.8008 1.4756 H 1 UNK 0.0913 16 H6 -2.0562 -0.5185 1.0776 H 1 UNK 0.2041 17 H7 -2.0502 0.2639 -1.7320 H 1 UNK 0.0913 18 H8 -1.5081 -1.2786 -1.1196 H 1 UNK 0.0913 @BOND 1 2 3 2 2 9 3 1 3 9 8 1 4 3 4 am 5 4 5 am 6 8 1 1 7 8 7 1 8 7 5 1 9 5 6 2 10 1 10 1 11 1 11 1 12 1 12 1 13 4 13 1 14 7 14 1 15 7 15 1 16 8 16 1 17 9 17 1 18 9 18 1 @MOLECULE FDBF00836 24 24 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.4650 0.5530 0.3950 C.3 1 UNK -0.0218 2 C1 0.4780 -0.6510 0.2460 C.3 1 UNK -0.0257 3 C2 0.2860 -1.7000 1.3400 C.3 1 UNK -0.0218 4 O 5.1000 -1.5360 0.6980 O.2 1 UNK -0.2695 5 C3 4.2040 -0.7970 0.2920 C.2 1 UNK 0.2645 6 N 4.4280 0.5120 -0.1050 N.am 1 UNK -0.2476 7 C4 3.4800 1.3910 -0.6060 C.2 1 UNK 0.2645 8 O1 3.7530 2.5340 -0.9720 O.2 1 UNK -0.2695 9 C5 2.0850 0.8310 -0.7460 C.3 1 UNK 0.0471 10 N1 1.8610 -0.1730 0.2940 N.4 1 UNK 0.2500 11 C6 2.7870 -1.2930 0.1250 C.3 1 UNK 0.0471 12 H -0.2827 1.2489 -0.3971 H 1 UNK 0.0284 13 H1 -0.2885 1.0299 1.3365 H 1 UNK 0.0284 14 H2 -1.4804 0.2186 0.3494 H 1 UNK 0.0284 15 H3 0.2511 -1.1191 -0.6890 H 1 UNK 0.0846 16 H4 0.5050 -1.2656 2.2930 H 1 UNK 0.0284 17 H5 0.9453 -2.5241 1.1636 H 1 UNK 0.0284 18 H6 -0.7268 -2.0450 1.3296 H 1 UNK 0.0284 19 H7 5.3490 0.8502 -0.0234 H 1 UNK 0.1578 20 H8 1.9765 0.3782 -1.7094 H 1 UNK 0.0913 21 H9 1.3697 1.6201 -0.6427 H 1 UNK 0.0913 22 H10 2.0289 0.2565 1.2038 H 1 UNK 0.2046 23 H11 2.5810 -2.0416 0.8612 H 1 UNK 0.0913 24 H12 2.6667 -1.7141 -0.8513 H 1 UNK 0.0913 @BOND 1 8 7 2 2 9 7 1 3 9 10 1 4 7 6 am 5 6 5 am 6 11 5 1 7 11 10 1 8 2 10 1 9 2 1 1 10 2 3 1 11 5 4 2 12 1 12 1 13 1 13 1 14 1 14 1 15 2 15 1 16 3 16 1 17 3 17 1 18 3 18 1 19 6 19 1 20 9 20 1 21 9 21 1 22 10 22 1 23 11 23 1 24 11 24 1 @MOLECULE FDBF00837 24 24 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.4650 0.5530 0.3950 C.3 1 UNK -0.0312 2 C1 0.4780 -0.6510 0.2460 C.3 1 UNK -0.0153 3 C2 0.2860 -1.7000 1.3400 C.3 1 UNK -0.0605 4 O -3.9490 -1.9120 -1.6380 O.2 1 UNK -0.2695 5 C3 -3.6000 -0.9560 -0.9470 C.2 1 UNK 0.2645 6 N -4.4840 -0.2240 -0.1690 N.am 1 UNK -0.2476 7 C4 -4.1730 0.8830 0.6050 C.2 1 UNK 0.2645 8 O1 -5.0150 1.5090 1.2480 O.2 1 UNK -0.2695 9 C5 -2.7300 1.3270 0.5530 C.3 1 UNK 0.0468 10 N1 -1.8740 0.1610 0.3390 N.4 1 UNK 0.2483 11 C6 -2.1740 -0.4580 -0.9520 C.3 1 UNK 0.0468 12 H -0.2680 1.2452 -0.3968 H 1 UNK 0.0814 13 H1 -0.2846 0.9954 1.3524 H 1 UNK 0.0814 14 H2 1.4879 -0.2996 0.2843 H 1 UNK 0.0314 15 H3 0.2527 -1.1196 -0.6892 H 1 UNK 0.0314 16 H4 0.5034 -1.2652 2.2932 H 1 UNK 0.0232 17 H5 0.9465 -2.5233 1.1645 H 1 UNK 0.0232 18 H6 -0.7264 -2.0462 1.3285 H 1 UNK 0.0232 19 H7 -5.4233 -0.5190 -0.1661 H 1 UNK 0.1578 20 H8 -2.5979 2.0201 -0.2514 H 1 UNK 0.0913 21 H9 -2.4669 1.8008 1.4756 H 1 UNK 0.0913 22 H10 -2.0562 -0.5185 1.0776 H 1 UNK 0.2044 23 H11 -2.0502 0.2639 -1.7320 H 1 UNK 0.0913 24 H12 -1.5081 -1.2786 -1.1196 H 1 UNK 0.0913 @BOND 1 4 5 2 2 11 5 1 3 11 10 1 4 5 6 am 5 6 7 am 6 2 1 1 7 2 3 1 8 10 1 1 9 10 9 1 10 9 7 1 11 7 8 2 12 1 12 1 13 1 13 1 14 2 14 1 15 2 15 1 16 3 16 1 17 3 17 1 18 3 18 1 19 6 19 1 20 9 20 1 21 9 21 1 22 10 22 1 23 11 23 1 24 11 24 1 @MOLECULE FDBF00839 15 14 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.2090 1.1360 -0.2760 O.3 1 UNK -0.3777 2 N 6.7750 0.9950 -1.1800 N.4 1 UNK 0.2202 3 C 5.3380 0.8180 -1.3240 C.3 1 UNK -0.0114 4 C1 2.4670 1.5580 0.8510 C.3 1 UNK 0.0367 5 C2 4.6090 1.3130 -0.0850 C.3 1 UNK 0.0870 6 H 7.2450 0.6575 -2.0200 H 1 UNK 0.1995 7 H1 7.1033 0.4670 -0.3714 H 1 UNK 0.1995 8 H2 6.9841 1.9845 -1.0477 H 1 UNK 0.1995 9 H3 5.1245 -0.2209 -1.4657 H 1 UNK 0.0836 10 H4 5.0045 1.3840 -2.1686 H 1 UNK 0.0836 11 H5 1.4235 1.4087 0.6673 H 1 UNK 0.0524 12 H6 2.6524 2.5962 1.0317 H 1 UNK 0.0524 13 H7 2.7635 0.9885 1.7069 H 1 UNK 0.0524 14 H8 4.8230 2.3502 0.0680 H 1 UNK 0.0613 15 H9 4.9321 0.7604 0.7724 H 1 UNK 0.0613 @BOND 1 3 2 1 2 3 5 1 3 1 5 1 4 1 4 1 5 2 6 1 6 2 7 1 7 2 8 1 8 3 9 1 9 3 10 1 10 4 11 1 11 4 12 1 12 4 13 1 13 5 14 1 14 5 15 1 @MOLECULE FDBF00840 17 17 0 0 0 SMALL GASTEIGER @ATOM 1 N 3.5080 -1.2680 -0.1870 N.pl3 1 UNK -0.3244 2 C 3.0740 -0.1110 0.4610 C.2 1 UNK 0.0780 3 N1 3.5270 1.0900 0.2810 N.2 1 UNK -0.2764 4 C1 4.5790 1.2580 -0.7270 C.3 1 UNK 0.0425 5 C2 5.4570 0.0210 -0.8480 C.3 1 UNK -0.0176 6 C3 4.5920 -1.1910 -1.1610 C.3 1 UNK 0.0143 7 C4 2.8650 -2.5650 -0.0300 C.3 1 UNK 0.0014 8 H 2.3165 -0.2227 1.1529 H 1 UNK 0.0994 9 H1 5.1918 2.0906 -0.4510 H 1 UNK 0.0509 10 H2 4.1065 1.4211 -1.6731 H 1 UNK 0.0509 11 H3 5.9746 -0.1398 0.0746 H 1 UNK 0.0298 12 H4 6.1659 0.1645 -1.6365 H 1 UNK 0.0298 13 H5 4.1833 -1.0950 -2.1452 H 1 UNK 0.0464 14 H6 5.1853 -2.0800 -1.1112 H 1 UNK 0.0464 15 H7 2.0924 -2.4932 0.7068 H 1 UNK 0.0428 16 H8 3.5901 -3.2870 0.2827 H 1 UNK 0.0428 17 H9 2.4400 -2.8678 -0.9641 H 1 UNK 0.0428 @BOND 1 1 2 1 2 1 6 1 3 1 7 1 4 2 3 2 5 3 4 1 6 4 5 1 7 5 6 1 8 2 8 1 9 4 9 1 10 4 10 1 11 5 11 1 12 5 12 1 13 6 13 1 14 6 14 1 15 7 15 1 16 7 16 1 17 7 17 1 @MOLECULE FDBF00841 21 21 0 0 0 SMALL GASTEIGER @ATOM 1 O 7.0560 0.7630 0.2980 O.3 1 UNK -0.3670 2 O1 5.6320 1.3130 -1.4850 O.3 1 UNK -0.3461 3 C 5.8990 1.5110 -0.0900 C.3 1 UNK 0.1567 4 C1 6.1470 3.0050 0.1950 C.3 1 UNK 0.0006 5 C2 4.8910 3.8020 -0.2080 C.3 1 UNK -0.0199 6 C3 4.5500 3.4980 -1.6790 C.3 1 UNK 0.0813 7 O2 3.3170 4.1380 -2.0190 O.3 1 UNK -0.3892 8 C4 4.4170 1.9720 -1.8650 C.3 1 UNK 0.0847 9 C5 4.1190 1.6570 -3.3430 C.3 1 UNK -0.0362 10 H 6.9064 -0.1789 0.1211 H 1 UNK 0.2125 11 H1 5.0507 1.1765 0.4698 H 1 UNK 0.0907 12 H2 6.3425 3.1447 1.2377 H 1 UNK 0.0315 13 H3 6.9909 3.3473 -0.3668 H 1 UNK 0.0315 14 H4 4.0702 3.5165 0.4162 H 1 UNK 0.0292 15 H5 5.0762 4.8493 -0.0905 H 1 UNK 0.0292 16 H6 5.3267 3.8657 -2.3166 H 1 UNK 0.0619 17 H7 2.6109 3.8065 -1.4424 H 1 UNK 0.2099 18 H8 3.6180 1.6215 -1.2456 H 1 UNK 0.0620 19 H9 4.9238 2.0116 -3.9525 H 1 UNK 0.0255 20 H10 3.2105 2.1412 -3.6347 H 1 UNK 0.0255 21 H11 4.0157 0.5994 -3.4685 H 1 UNK 0.0255 @BOND 1 9 8 1 2 7 6 1 3 8 6 1 4 8 2 1 5 6 5 1 6 2 3 1 7 5 4 1 8 3 4 1 9 3 1 1 10 1 10 1 11 3 11 1 12 4 12 1 13 4 13 1 14 5 14 1 15 5 15 1 16 6 16 1 17 7 17 1 18 8 18 1 19 9 19 1 20 9 20 1 21 9 21 1 @MOLECULE FDBF00842 24 24 0 0 0 SMALL GASTEIGER @ATOM 1 O 5.0270 5.0870 2.2090 O.2 1 UNK -0.2795 2 C 5.1770 5.7470 1.1930 C.2 1 UNK 0.2002 3 N 5.1320 5.2240 -0.0490 N.am 1 UNK -0.3124 4 O1 5.6320 1.3130 -1.4850 O.3 1 UNK -0.3742 5 C1 5.8990 1.5110 -0.0900 C.3 1 UNK 0.0499 6 C2 6.1470 3.0050 0.1950 C.3 1 UNK -0.0085 7 C3 4.8910 3.8020 -0.2080 C.3 1 UNK 0.0533 8 C4 4.5500 3.4980 -1.6790 C.3 1 UNK 0.0993 9 O2 3.3170 4.1380 -2.0190 O.3 1 UNK -0.3874 10 C5 4.4170 1.9720 -1.8650 C.3 1 UNK 0.0834 11 C6 4.1190 1.6570 -3.3430 C.3 1 UNK -0.0362 12 H 5.3475 6.7602 1.2900 H 1 UNK 0.1251 13 H1 5.2609 5.7993 -0.8375 H 1 UNK 0.1488 14 H2 6.7662 0.9491 0.1876 H 1 UNK 0.0560 15 H3 5.0544 1.1816 0.4784 H 1 UNK 0.0560 16 H4 6.3425 3.1447 1.2377 H 1 UNK 0.0306 17 H5 6.9909 3.3473 -0.3668 H 1 UNK 0.0306 18 H6 4.0735 3.5163 0.4204 H 1 UNK 0.0525 19 H7 5.3267 3.8657 -2.3166 H 1 UNK 0.0638 20 H8 2.6109 3.8065 -1.4424 H 1 UNK 0.2100 21 H9 3.6180 1.6215 -1.2456 H 1 UNK 0.0619 22 H10 4.9238 2.0116 -3.9525 H 1 UNK 0.0255 23 H11 3.2105 2.1412 -3.6347 H 1 UNK 0.0255 24 H12 4.0157 0.5994 -3.4685 H 1 UNK 0.0255 @BOND 1 11 10 1 2 9 8 1 3 10 8 1 4 10 4 1 5 8 7 1 6 4 5 1 7 7 3 1 8 7 6 1 9 5 6 1 10 3 2 am 11 2 1 2 12 2 12 1 13 3 13 1 14 5 14 1 15 5 15 1 16 6 16 1 17 6 17 1 18 7 18 1 19 8 19 1 20 9 20 1 21 10 21 1 22 11 22 1 23 11 23 1 24 11 24 1 @MOLECULE FDBF00843 10 9 0 0 0 SMALL GASTEIGER @ATOM 1 O 4.5930 -3.7760 2.9650 O.2 1 UNK -0.2974 2 C 4.4910 -3.0790 1.9680 C.2 1 UNK 0.1576 3 C1 3.1390 -2.6150 1.4980 C.3 1 UNK 0.1469 4 O1 2.9210 -2.9420 0.1170 O.3 1 UNK -0.4594 5 C2 2.7540 -4.2550 -0.0850 C.2 1 UNK 0.2946 6 O2 2.7630 -5.0880 0.8090 O.2 1 UNK -0.2546 7 H 5.3374 -2.8063 1.4442 H 1 UNK 0.1062 8 H1 2.3838 -3.0877 2.0906 H 1 UNK 0.0775 9 H2 3.0945 -1.5510 1.6020 H 1 UNK 0.0775 10 H3 2.6091 -4.5829 -1.0528 H 1 UNK 0.1512 @BOND 1 5 4 1 2 5 6 2 3 4 3 1 4 3 2 1 5 2 1 2 6 2 7 1 7 3 8 1 8 3 9 1 9 5 10 1 @MOLECULE FDBF00844 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 O 5.0270 5.0870 2.2090 O.2 1 UNK -0.2662 2 C 5.1770 5.7470 1.1930 C.2 1 UNK 0.3148 3 N 5.1320 5.2240 -0.0490 N.am 1 UNK -0.3220 4 F 4.3430 7.8920 0.8060 F 1 UNK -0.1621 5 C1 5.4290 7.2260 1.2820 C.3 1 UNK 0.4692 6 F1 5.6530 7.5950 2.5720 F 1 UNK -0.1621 7 F2 6.5180 7.5440 0.5300 F 1 UNK -0.1621 8 H 5.2602 5.8056 -0.8330 H 1 UNK 0.1452 9 H1 4.9710 4.2606 -0.1719 H 1 UNK 0.1452 @BOND 1 3 2 am 2 7 5 1 3 4 5 1 4 2 5 1 5 2 1 2 6 5 6 1 7 3 8 1 8 3 9 1 @MOLECULE FDBF00845 27 27 0 0 0 SMALL GASTEIGER @ATOM 1 O 5.0270 5.0870 2.2090 O.2 1 UNK -0.2660 2 C 5.1770 5.7470 1.1930 C.2 1 UNK 0.3176 3 N 5.1320 5.2240 -0.0490 N.am 1 UNK -0.3025 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 0.4694 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 -0.3742 9 C2 5.8990 1.5110 -0.0900 C.3 1 UNK 0.0499 10 C3 6.1470 3.0050 0.1950 C.3 1 UNK -0.0085 11 C4 4.8910 3.8020 -0.2080 C.3 1 UNK 0.0538 12 C5 4.5500 3.4980 -1.6790 C.3 1 UNK 0.0993 13 O2 3.3170 4.1380 -2.0190 O.3 1 UNK -0.3874 14 C6 4.4170 1.9720 -1.8650 C.3 1 UNK 0.0834 15 C7 4.1190 1.6570 -3.3430 C.3 1 UNK -0.0362 16 H 5.2609 5.7993 -0.8375 H 1 UNK 0.1493 17 H1 6.7662 0.9491 0.1876 H 1 UNK 0.0560 18 H2 5.0544 1.1816 0.4784 H 1 UNK 0.0560 19 H3 6.3425 3.1447 1.2377 H 1 UNK 0.0306 20 H4 6.9909 3.3473 -0.3668 H 1 UNK 0.0306 21 H5 4.0735 3.5163 0.4204 H 1 UNK 0.0525 22 H6 5.3267 3.8657 -2.3166 H 1 UNK 0.0638 23 H7 2.6109 3.8065 -1.4424 H 1 UNK 0.2100 24 H8 3.6180 1.6215 -1.2456 H 1 UNK 0.0619 25 H9 4.9238 2.0116 -3.9525 H 1 UNK 0.0255 26 H10 3.2105 2.1412 -3.6347 H 1 UNK 0.0255 27 H11 4.0157 0.5994 -3.4685 H 1 UNK 0.0255 @BOND 1 15 14 1 2 13 12 1 3 14 12 1 4 14 8 1 5 12 11 1 6 8 9 1 7 11 3 1 8 11 10 1 9 9 10 1 10 3 2 am 11 7 5 1 12 4 5 1 13 2 5 1 14 2 1 2 15 5 6 1 16 3 16 1 17 9 17 1 18 9 18 1 19 10 19 1 20 10 20 1 21 11 21 1 22 12 22 1 23 13 23 1 24 14 24 1 25 15 25 1 26 15 26 1 27 15 27 1 @MOLECULE FDBF00846 20 20 0 0 0 SMALL GASTEIGER @ATOM 1 O 5.6320 1.3130 -1.4850 O.3 1 UNK -0.3743 2 C 5.8990 1.5110 -0.0900 C.3 1 UNK 0.0482 3 C1 6.1470 3.0050 0.1950 C.3 1 UNK -0.0270 4 C2 4.8910 3.8020 -0.2080 C.3 1 UNK -0.0224 5 C3 4.5500 3.4980 -1.6790 C.3 1 UNK 0.0811 6 O1 3.3170 4.1380 -2.0190 O.3 1 UNK -0.3892 7 C4 4.4170 1.9720 -1.8650 C.3 1 UNK 0.0817 8 C5 4.1190 1.6570 -3.3430 C.3 1 UNK -0.0363 9 H 6.7662 0.9491 0.1876 H 1 UNK 0.0560 10 H1 5.0544 1.1816 0.4784 H 1 UNK 0.0560 11 H2 6.9869 3.3452 -0.3741 H 1 UNK 0.0288 12 H3 6.3502 3.1480 1.2358 H 1 UNK 0.0288 13 H4 5.0792 4.8490 -0.0931 H 1 UNK 0.0292 14 H5 4.0699 3.5202 0.4175 H 1 UNK 0.0292 15 H6 5.3267 3.8657 -2.3166 H 1 UNK 0.0619 16 H7 2.6109 3.8065 -1.4424 H 1 UNK 0.2099 17 H8 3.6180 1.6215 -1.2456 H 1 UNK 0.0619 18 H9 4.9238 2.0116 -3.9525 H 1 UNK 0.0255 19 H10 3.2105 2.1412 -3.6347 H 1 UNK 0.0255 20 H11 4.0157 0.5994 -3.4685 H 1 UNK 0.0255 @BOND 1 1 2 1 2 1 7 1 3 2 3 1 4 3 4 1 5 4 5 1 6 5 6 1 7 5 7 1 8 7 8 1 9 2 9 1 10 2 10 1 11 3 11 1 12 3 12 1 13 4 13 1 14 4 14 1 15 5 15 1 16 6 16 1 17 7 17 1 18 8 18 1 19 8 19 1 20 8 20 1 @MOLECULE FDBF00847 21 21 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.8110 -0.0220 -0.9730 C.3 1 UNK -0.0245 2 C1 -1.6230 -0.4230 0.2620 C.3 1 UNK -0.0348 3 N -3.0430 -0.4350 -0.0580 N.4 1 UNK 0.2350 4 C2 -3.8680 -0.8390 1.0800 C.3 1 UNK -0.0317 5 C3 -5.2660 -0.4100 0.6580 C.3 1 UNK -0.0077 6 C4 -5.0500 0.7220 -0.3430 C.3 1 UNK -0.0077 7 C5 -3.5410 0.8860 -0.4380 C.3 1 UNK -0.0317 8 H 0.2307 -0.0159 -0.7284 H 1 UNK 0.0281 9 H1 -1.1079 0.9548 -1.2933 H 1 UNK 0.0281 10 H2 -0.9885 -0.7247 -1.7601 H 1 UNK 0.0281 11 H3 -1.4429 0.2802 1.0481 H 1 UNK 0.0812 12 H4 -1.3254 -1.4018 0.5753 H 1 UNK 0.0812 13 H5 -3.1169 -1.0988 -0.8289 H 1 UNK 0.2033 14 H6 -3.5642 -0.3348 1.9736 H 1 UNK 0.0814 15 H7 -3.7965 -1.8830 1.3034 H 1 UNK 0.0814 16 H8 -5.7858 -1.2242 0.1978 H 1 UNK 0.0319 17 H9 -5.8588 -0.0991 1.4927 H 1 UNK 0.0319 18 H10 -5.4603 0.4632 -1.2967 H 1 UNK 0.0319 19 H11 -5.5325 1.6261 -0.0353 H 1 UNK 0.0319 20 H12 -3.1924 1.6379 0.2388 H 1 UNK 0.0814 21 H13 -3.2106 1.1990 -1.4064 H 1 UNK 0.0814 @BOND 1 1 2 1 2 7 6 1 3 7 3 1 4 6 5 1 5 3 2 1 6 3 4 1 7 5 4 1 8 1 8 1 9 1 9 1 10 1 10 1 11 2 11 1 12 2 12 1 13 3 13 1 14 4 14 1 15 4 15 1 16 5 16 1 17 5 17 1 18 6 18 1 19 6 19 1 20 7 20 1 21 7 21 1 @MOLECULE FDBF00848 17 17 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.0680 -0.6510 0.0830 C.ar 1 UNK -0.0187 2 C1 -0.7160 0.1970 -0.8140 C.ar 1 UNK -0.0148 3 C2 -1.9940 0.6760 -0.5230 C.ar 1 UNK 0.1172 4 C3 -2.6220 0.3060 0.6670 C.ar 1 UNK -0.0202 5 C4 -1.9730 -0.5410 1.5640 C.ar 1 UNK -0.0580 6 C5 -0.6960 -1.0200 1.2730 C.ar 1 UNK -0.0562 7 O -2.6270 1.5020 -1.3990 O.3 1 UNK -0.5068 8 C6 1.2980 -1.1630 -0.2290 C.3 1 UNK 0.0693 9 O1 1.2320 -1.9840 -1.4030 O.3 1 UNK -0.3904 10 H -0.2504 0.4706 -1.6934 H 1 UNK 0.0657 11 H1 -3.5672 0.6595 0.8830 H 1 UNK 0.0654 12 H2 -2.4379 -0.8138 2.4441 H 1 UNK 0.0619 13 H3 -0.2159 -1.6470 1.9374 H 1 UNK 0.0621 14 H4 -2.2047 1.7500 -2.1978 H 1 UNK 0.2921 15 H5 1.9585 -0.3395 -0.4038 H 1 UNK 0.0607 16 H6 1.6651 -1.7389 0.5947 H 1 UNK 0.0607 17 H7 0.8989 -1.4582 -2.1469 H 1 UNK 0.2098 @BOND 1 9 8 1 2 7 3 1 3 2 3 ar 4 2 1 ar 5 3 4 ar 6 8 1 1 7 1 6 ar 8 4 5 ar 9 6 5 ar 10 2 10 1 11 4 11 1 12 5 12 1 13 6 13 1 14 7 14 1 15 8 15 1 16 8 16 1 17 9 17 1 @MOLECULE FDBF00849 20 20 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.0680 -0.6510 0.0830 C.ar 1 UNK -0.0160 2 C1 -0.7160 0.1970 -0.8140 C.ar 1 UNK -0.0146 3 C2 -1.9940 0.6760 -0.5230 C.ar 1 UNK 0.1172 4 C3 -2.6220 0.3060 0.6670 C.ar 1 UNK -0.0202 5 C4 -1.9730 -0.5410 1.5640 C.ar 1 UNK -0.0580 6 C5 -0.6960 -1.0200 1.2730 C.ar 1 UNK -0.0559 7 O -2.6270 1.5020 -1.3990 O.3 1 UNK -0.5068 8 C6 2.3110 -0.0240 -0.4540 C.3 1 UNK -0.0348 9 C7 1.2980 -1.1630 -0.2290 C.3 1 UNK 0.0775 10 O1 1.2320 -1.9840 -1.4030 O.3 1 UNK -0.3875 11 H -0.2504 0.4706 -1.6934 H 1 UNK 0.0657 12 H1 -3.5672 0.6595 0.8830 H 1 UNK 0.0654 13 H2 -2.4379 -0.8138 2.4441 H 1 UNK 0.0619 14 H3 -0.2159 -1.6470 1.9374 H 1 UNK 0.0621 15 H4 -2.2047 1.7500 -2.1978 H 1 UNK 0.2921 16 H5 3.2721 -0.4397 -0.6738 H 1 UNK 0.0258 17 H6 2.3754 0.5758 0.4298 H 1 UNK 0.0258 18 H7 1.9889 0.5829 -1.2742 H 1 UNK 0.0258 19 H8 1.6368 -1.7308 0.6122 H 1 UNK 0.0641 20 H9 0.9234 -1.4517 -2.1529 H 1 UNK 0.2102 @BOND 1 10 9 1 2 7 3 1 3 2 3 ar 4 2 1 ar 5 3 4 ar 6 8 9 1 7 9 1 1 8 1 6 ar 9 4 5 ar 10 6 5 ar 11 2 11 1 12 4 12 1 13 5 13 1 14 6 14 1 15 7 15 1 16 8 16 1 17 8 17 1 18 8 18 1 19 9 19 1 20 10 20 1 @MOLECULE FDBF00850 21 21 0 0 0 SMALL GASTEIGER @ATOM 1 C 12.7370 -6.9750 -0.1620 C.3 1 UNK 0.1588 2 O 12.3680 -6.2130 0.9970 O.3 1 UNK -0.3484 3 C1 11.2120 -5.4070 0.7340 C.3 1 UNK 0.0612 4 C2 9.9970 -6.3210 0.4800 C.3 1 UNK -0.0005 5 C3 10.2880 -7.2030 -0.7510 C.3 1 UNK 0.0622 6 C4 11.6090 -7.9630 -0.5270 C.3 1 UNK 0.0243 7 O1 10.3860 -6.3910 -1.9250 O.3 1 UNK -0.3915 8 C5 10.9390 -4.5160 1.9600 C.3 1 UNK -0.0385 9 O2 13.9270 -7.7390 0.0780 O.3 1 UNK -0.3669 10 H 12.9080 -6.2820 -0.9591 H 1 UNK 0.0908 11 H1 11.3804 -4.7966 -0.1285 H 1 UNK 0.0595 12 H2 9.8286 -6.9414 1.3353 H 1 UNK 0.0315 13 H3 9.1251 -5.7264 0.3035 H 1 UNK 0.0315 14 H4 9.4895 -7.9027 -0.8844 H 1 UNK 0.0596 15 H5 11.8727 -8.4851 -1.4230 H 1 UNK 0.0339 16 H6 11.4801 -8.6580 0.2763 H 1 UNK 0.0339 17 H7 11.1073 -5.7516 -1.8166 H 1 UNK 0.2098 18 H8 10.7715 -5.1322 2.8186 H 1 UNK 0.0255 19 H9 10.0728 -3.9147 1.7781 H 1 UNK 0.0255 20 H10 11.7830 -3.8820 2.1352 H 1 UNK 0.0255 21 H11 13.7684 -8.3660 0.8009 H 1 UNK 0.2125 @BOND 1 7 5 1 2 5 6 1 3 5 4 1 4 6 1 1 5 1 9 1 6 1 2 1 7 4 3 1 8 3 2 1 9 3 8 1 10 1 10 1 11 3 11 1 12 4 12 1 13 4 13 1 14 5 14 1 15 6 15 1 16 6 16 1 17 7 17 1 18 8 18 1 19 8 19 1 20 8 20 1 21 9 21 1 @MOLECULE FDBF00851 21 21 0 0 0 SMALL GASTEIGER @ATOM 1 C 12.7370 -6.9750 -0.1620 C.3 1 UNK 0.0505 2 O 12.3680 -6.2130 0.9970 O.3 1 UNK -0.3741 3 C1 11.2120 -5.4070 0.7340 C.3 1 UNK 0.0841 4 C2 9.9970 -6.3210 0.4800 C.3 1 UNK 0.1068 5 C3 10.2880 -7.2030 -0.7510 C.3 1 UNK 0.0856 6 C4 11.6090 -7.9630 -0.5270 C.3 1 UNK -0.0008 7 O1 10.3860 -6.3910 -1.9250 O.3 1 UNK -0.3891 8 C5 10.9390 -4.5160 1.9600 C.3 1 UNK -0.0362 9 O2 8.8080 -5.5390 0.3030 O.3 1 UNK -0.3867 10 H 12.9054 -6.3106 -0.9837 H 1 UNK 0.0561 11 H1 13.6300 -7.5251 0.0497 H 1 UNK 0.0561 12 H2 11.3804 -4.7966 -0.1285 H 1 UNK 0.0620 13 H3 9.8317 -6.9543 1.3265 H 1 UNK 0.0645 14 H4 9.4895 -7.9027 -0.8844 H 1 UNK 0.0621 15 H5 11.8727 -8.4851 -1.4230 H 1 UNK 0.0313 16 H6 11.4801 -8.6580 0.2763 H 1 UNK 0.0313 17 H7 11.1073 -5.7516 -1.8166 H 1 UNK 0.2099 18 H8 10.7715 -5.1322 2.8186 H 1 UNK 0.0255 19 H9 10.0728 -3.9147 1.7781 H 1 UNK 0.0255 20 H10 11.7830 -3.8820 2.1352 H 1 UNK 0.0255 21 H11 8.9194 -4.9491 -0.4589 H 1 UNK 0.2100 @BOND 1 7 5 1 2 5 6 1 3 5 4 1 4 6 1 1 5 1 2 1 6 9 4 1 7 4 3 1 8 3 2 1 9 3 8 1 10 1 10 1 11 1 11 1 12 3 12 1 13 4 13 1 14 5 14 1 15 6 15 1 16 6 16 1 17 7 17 1 18 8 18 1 19 8 19 1 20 8 20 1 21 9 21 1 @MOLECULE FDBF00852 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C 20.8390 -3.0590 -1.1730 C.2 1 UNK -0.0403 2 C1 21.7790 -2.7420 -2.0610 C.2 1 UNK 0.0218 3 C2 21.7420 -1.2820 -1.9750 C.2 1 UNK 0.3320 4 O 20.8650 -0.7580 -1.1210 O.3 1 UNK -0.4574 5 C3 20.1860 -1.8730 -0.5170 C.3 1 UNK 0.1115 6 O1 22.4760 -0.5790 -2.6490 O.2 1 UNK -0.2456 7 H 20.5807 -4.0338 -0.9537 H 1 UNK 0.0608 8 H1 22.3685 -3.3545 -2.6460 H 1 UNK 0.0687 9 H2 20.3366 -1.8876 0.5423 H 1 UNK 0.0743 10 H3 19.1250 -1.8458 -0.6528 H 1 UNK 0.0743 @BOND 1 1 2 2 2 1 5 1 3 2 3 1 4 3 4 1 5 3 6 2 6 4 5 1 7 1 7 1 8 2 8 1 9 5 9 1 10 5 10 1 @MOLECULE FDBF00853 20 20 0 0 0 SMALL GASTEIGER @ATOM 1 C 12.7370 -6.9750 -0.1620 C.3 1 UNK 0.0503 2 O 12.3680 -6.2130 0.9970 O.3 1 UNK -0.3767 3 C1 11.2120 -5.4070 0.7340 C.3 1 UNK 0.0582 4 C2 9.9970 -6.3210 0.4800 C.3 1 UNK -0.0007 5 C3 10.2880 -7.2030 -0.7510 C.3 1 UNK 0.0597 6 C4 11.6090 -7.9630 -0.5270 C.3 1 UNK -0.0032 7 O1 10.3860 -6.3910 -1.9250 O.3 1 UNK -0.3916 8 C5 10.9390 -4.5160 1.9600 C.3 1 UNK -0.0386 9 H 13.6334 -7.5216 0.0443 H 1 UNK 0.0561 10 H1 12.8985 -6.3083 -0.9832 H 1 UNK 0.0561 11 H2 11.3804 -4.7966 -0.1285 H 1 UNK 0.0594 12 H3 9.1289 -5.7228 0.2968 H 1 UNK 0.0315 13 H4 9.8208 -6.9381 1.3362 H 1 UNK 0.0315 14 H5 9.4895 -7.9027 -0.8844 H 1 UNK 0.0595 15 H6 11.4821 -8.6649 0.2706 H 1 UNK 0.0312 16 H7 11.8730 -8.4771 -1.4275 H 1 UNK 0.0312 17 H8 11.1073 -5.7516 -1.8166 H 1 UNK 0.2098 18 H9 10.7715 -5.1322 2.8186 H 1 UNK 0.0255 19 H10 10.0728 -3.9147 1.7781 H 1 UNK 0.0255 20 H11 11.7830 -3.8820 2.1352 H 1 UNK 0.0255 @BOND 1 1 2 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 5 7 1 9 1 9 1 10 1 10 1 11 3 11 1 12 4 12 1 13 4 13 1 14 5 14 1 15 6 15 1 16 6 16 1 17 7 17 1 18 8 18 1 19 8 19 1 20 8 20 1 @MOLECULE FDBF00854 21 21 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.5000 -7.1870 -1.4930 O.3 1 UNK -0.3741 2 C 2.7760 -7.7330 -0.1950 C.3 1 UNK 0.0505 3 C1 1.6920 -8.7570 0.1960 C.3 1 UNK -0.0008 4 C2 0.3210 -8.0550 0.2070 C.3 1 UNK 0.0856 5 C3 0.0840 -7.3840 -1.1590 C.3 1 UNK 0.1068 6 C4 1.2700 -6.4500 -1.4800 C.3 1 UNK 0.0841 7 C5 1.0590 -5.8050 -2.8630 C.3 1 UNK -0.0362 8 O1 -1.1310 -6.6310 -1.1130 O.3 1 UNK -0.3867 9 O2 -0.7050 -9.0180 0.4570 O.3 1 UNK -0.3891 10 H 2.7903 -6.9417 0.5251 H 1 UNK 0.0561 11 H1 3.7264 -8.2240 -0.2188 H 1 UNK 0.0561 12 H2 1.9025 -9.1486 1.1693 H 1 UNK 0.0313 13 H3 1.6815 -9.5605 -0.5106 H 1 UNK 0.0313 14 H4 0.3014 -7.3121 0.9768 H 1 UNK 0.0621 15 H5 0.0060 -8.1305 -1.9216 H 1 UNK 0.0645 16 H6 1.3215 -5.6934 -0.7251 H 1 UNK 0.0620 17 H7 1.0091 -6.5700 -3.6094 H 1 UNK 0.0255 18 H8 1.8761 -5.1488 -3.0789 H 1 UNK 0.0255 19 H9 0.1453 -5.2482 -2.8612 H 1 UNK 0.0255 20 H10 -1.0650 -5.9526 -0.4228 H 1 UNK 0.2100 21 H11 -0.6908 -9.6936 -0.2389 H 1 UNK 0.2099 @BOND 1 1 2 1 2 1 6 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 10 2 10 1 11 2 11 1 12 3 12 1 13 3 13 1 14 4 14 1 15 5 15 1 16 6 16 1 17 7 17 1 18 7 18 1 19 7 19 1 20 8 20 1 21 9 21 1 @MOLECULE FDBF00855 18 18 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.2030 1.2280 -0.3830 C.3 1 UNK -0.0216 2 N -4.6400 0.6760 -0.2670 N.4 1 UNK 0.2290 3 C1 -3.2680 0.1510 -0.2190 C.3 1 UNK -0.0253 4 C2 -3.2480 -0.8490 -1.3770 C.3 1 UNK -0.0052 5 C3 -4.7020 -1.2640 -1.5750 C.3 1 UNK -0.0075 6 C4 -5.4820 -0.4950 -0.5220 C.3 1 UNK -0.0332 7 H -1.2325 0.7796 -0.3386 H 1 UNK 0.0284 8 H1 -2.2996 1.9478 0.4028 H 1 UNK 0.0284 9 H2 -2.3289 1.7131 -1.3284 H 1 UNK 0.0284 10 H3 -4.8893 1.1108 0.6214 H 1 UNK 0.2016 11 H4 -4.7521 1.3933 -0.9834 H 1 UNK 0.2016 12 H5 -3.0338 -0.2835 0.7303 H 1 UNK 0.0848 13 H6 -2.8657 -0.3881 -2.2637 H 1 UNK 0.0321 14 H7 -2.6183 -1.6885 -1.1684 H 1 UNK 0.0321 15 H8 -4.8145 -2.3182 -1.4301 H 1 UNK 0.0319 16 H9 -5.0479 -1.0503 -2.5647 H 1 UNK 0.0319 17 H10 -5.6055 -1.0790 0.3660 H 1 UNK 0.0814 18 H11 -6.4714 -0.2383 -0.8383 H 1 UNK 0.0814 @BOND 1 5 4 1 2 5 6 1 3 4 3 1 4 6 2 1 5 1 3 1 6 2 3 1 7 1 7 1 8 1 8 1 9 1 9 1 10 2 10 1 11 2 11 1 12 3 12 1 13 4 13 1 14 4 14 1 15 5 15 1 16 5 16 1 17 6 17 1 18 6 18 1 @MOLECULE FDBF00856 24 24 0 0 0 SMALL GASTEIGER @ATOM 1 C -5.0380 1.3630 0.9550 C.3 1 UNK -0.0346 2 C1 -6.4660 1.8740 0.8580 C.3 1 UNK -0.0245 3 C2 -2.2030 1.2280 -0.3830 C.3 1 UNK -0.0216 4 N -4.6400 0.6760 -0.2670 N.4 1 UNK 0.2370 5 C3 -3.2680 0.1510 -0.2190 C.3 1 UNK -0.0236 6 C4 -3.2480 -0.8490 -1.3770 C.3 1 UNK -0.0051 7 C5 -4.7020 -1.2640 -1.5750 C.3 1 UNK -0.0074 8 C6 -5.4820 -0.4950 -0.5220 C.3 1 UNK -0.0315 9 H -4.3812 2.1916 1.1193 H 1 UNK 0.0812 10 H1 -4.9808 0.6693 1.7677 H 1 UNK 0.0812 11 H2 -6.5415 2.5702 0.0490 H 1 UNK 0.0281 12 H3 -6.7338 2.3600 1.7729 H 1 UNK 0.0281 13 H4 -7.1280 1.0516 0.6839 H 1 UNK 0.0281 14 H5 -1.2325 0.7796 -0.3386 H 1 UNK 0.0284 15 H6 -2.2996 1.9478 0.4028 H 1 UNK 0.0284 16 H7 -2.3289 1.7131 -1.3284 H 1 UNK 0.0284 17 H8 -4.7288 1.3883 -0.9916 H 1 UNK 0.2036 18 H9 -3.0338 -0.2835 0.7303 H 1 UNK 0.0848 19 H10 -2.8657 -0.3881 -2.2637 H 1 UNK 0.0321 20 H11 -2.6183 -1.6885 -1.1684 H 1 UNK 0.0321 21 H12 -4.8145 -2.3182 -1.4301 H 1 UNK 0.0319 22 H13 -5.0479 -1.0503 -2.5647 H 1 UNK 0.0319 23 H14 -5.6055 -1.0790 0.3660 H 1 UNK 0.0814 24 H15 -6.4714 -0.2383 -0.8383 H 1 UNK 0.0814 @BOND 1 7 6 1 2 7 8 1 3 6 5 1 4 8 4 1 5 3 5 1 6 4 5 1 7 4 1 1 8 2 1 1 9 1 9 1 10 1 10 1 11 2 11 1 12 2 12 1 13 2 13 1 14 3 14 1 15 3 15 1 16 3 16 1 17 4 17 1 18 5 18 1 19 6 19 1 20 6 20 1 21 7 21 1 22 7 22 1 23 8 23 1 24 8 24 1 @MOLECULE FDBF00857 22 22 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.2030 1.2280 -0.3830 C.3 1 UNK 0.0542 2 O -0.4420 0.6940 1.8200 O.2 1 UNK -0.2795 3 C1 -0.1050 0.4250 0.6700 C.2 1 UNK 0.2001 4 N -0.8730 0.6400 -0.4570 N.am 1 UNK -0.3125 5 N1 -4.6400 0.6760 -0.2670 N.4 1 UNK 0.2303 6 C2 -3.2680 0.1510 -0.2190 C.3 1 UNK -0.0066 7 C3 -3.2480 -0.8490 -1.3770 C.3 1 UNK -0.0035 8 C4 -4.7020 -1.2640 -1.5750 C.3 1 UNK -0.0074 9 C5 -5.4820 -0.4950 -0.5220 C.3 1 UNK -0.0332 10 H -2.3942 1.7750 -1.2825 H 1 UNK 0.0518 11 H1 -2.2416 1.8776 0.4663 H 1 UNK 0.0518 12 H2 0.8276 0.0042 0.5352 H 1 UNK 0.1251 13 H3 -0.5105 0.3882 -1.3370 H 1 UNK 0.1486 14 H4 -4.8893 1.1108 0.6214 H 1 UNK 0.2017 15 H5 -4.7521 1.3933 -0.9834 H 1 UNK 0.2017 16 H6 -3.0338 -0.2835 0.7303 H 1 UNK 0.0866 17 H7 -2.8657 -0.3881 -2.2637 H 1 UNK 0.0322 18 H8 -2.6183 -1.6885 -1.1684 H 1 UNK 0.0322 19 H9 -4.8145 -2.3182 -1.4301 H 1 UNK 0.0319 20 H10 -5.0479 -1.0503 -2.5647 H 1 UNK 0.0319 21 H11 -5.6055 -1.0790 0.3660 H 1 UNK 0.0814 22 H12 -6.4714 -0.2383 -0.8383 H 1 UNK 0.0814 @BOND 1 8 7 1 2 8 9 1 3 7 6 1 4 9 5 1 5 4 1 1 6 4 3 am 7 1 6 1 8 5 6 1 9 3 2 2 10 1 10 1 11 1 11 1 12 3 12 1 13 4 13 1 14 5 14 1 15 5 15 1 16 6 16 1 17 7 17 1 18 7 18 1 19 8 19 1 20 8 20 1 21 9 21 1 22 9 22 1 @MOLECULE FDBF00858 19 19 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.2030 1.2280 -0.3830 C.3 1 UNK 0.0004 2 C1 1.2400 -0.1570 0.4240 C.ar 1 UNK 0.0367 3 C2 2.2940 0.7090 0.2140 C.ar 1 UNK -0.0496 4 C3 3.5640 0.1820 -0.0190 C.ar 1 UNK -0.0610 5 C4 3.7540 -1.2000 -0.0370 C.ar 1 UNK -0.0617 6 C5 2.6720 -2.0550 0.1790 C.ar 1 UNK -0.0610 7 C6 1.4020 -1.5280 0.4120 C.ar 1 UNK -0.0496 8 O -0.4420 0.6940 1.8200 O.2 1 UNK -0.2702 9 C7 -0.1050 0.4250 0.6700 C.2 1 UNK 0.2438 10 N -0.8730 0.6400 -0.4570 N.am 1 UNK -0.3144 11 H -2.6151 1.3029 -1.3676 H 1 UNK 0.0426 12 H1 -2.1380 2.2036 0.0516 H 1 UNK 0.0426 13 H2 -2.8333 0.6096 0.2213 H 1 UNK 0.0426 14 H3 2.1447 1.7300 0.2292 H 1 UNK 0.0625 15 H4 4.3637 0.8146 -0.1782 H 1 UNK 0.0618 16 H5 4.6938 -1.5899 -0.2099 H 1 UNK 0.0618 17 H6 2.8119 -3.0774 0.1663 H 1 UNK 0.0618 18 H7 0.5964 -2.1527 0.5728 H 1 UNK 0.0625 19 H8 -0.5105 0.3882 -1.3370 H 1 UNK 0.1487 @BOND 1 10 1 1 2 10 9 am 3 5 4 ar 4 5 6 ar 5 4 3 ar 6 6 7 ar 7 3 2 ar 8 7 2 ar 9 2 9 1 10 9 8 2 11 1 11 1 12 1 12 1 13 1 13 1 14 3 14 1 15 4 15 1 16 5 16 1 17 6 17 1 18 7 18 1 19 10 19 1 @MOLECULE FDBF00859 20 20 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.2400 -0.1570 0.4240 C.ar 1 UNK 0.0780 2 C1 2.2940 0.7090 0.2140 C.ar 1 UNK -0.0461 3 C2 3.5640 0.1820 -0.0190 C.ar 1 UNK -0.0608 4 C3 3.7540 -1.2000 -0.0370 C.ar 1 UNK -0.0583 5 C4 2.6720 -2.0550 0.1790 C.ar 1 UNK -0.0192 6 C5 1.4020 -1.5280 0.4120 C.ar 1 UNK 0.1322 7 O -0.4420 0.6940 1.8200 O.2 1 UNK -0.2703 8 C6 -0.1050 0.4250 0.6700 C.2 1 UNK 0.2451 9 N -0.8730 0.6400 -0.4570 N.am 1 UNK -0.3252 10 O1 0.3580 -2.3800 0.6210 O.3 1 UNK -0.4944 11 C7 0.6450 -3.7760 0.5860 C.3 1 UNK 0.0788 12 H 2.1447 1.7300 0.2292 H 1 UNK 0.0626 13 H1 4.3637 0.8146 -0.1782 H 1 UNK 0.0618 14 H2 4.6938 -1.5899 -0.2099 H 1 UNK 0.0619 15 H3 2.8119 -3.0774 0.1663 H 1 UNK 0.0654 16 H4 -0.5247 0.3940 -1.3443 H 1 UNK 0.1453 17 H5 -1.7690 1.0394 -0.3733 H 1 UNK 0.1453 18 H6 -0.2534 -4.3294 0.7634 H 1 UNK 0.0660 19 H7 1.3641 -4.0114 1.3426 H 1 UNK 0.0660 20 H8 1.0397 -4.0350 -0.3742 H 1 UNK 0.0660 @BOND 1 9 8 am 2 4 3 ar 3 4 5 ar 4 3 2 ar 5 5 6 ar 6 2 1 ar 7 6 1 ar 8 6 10 1 9 1 8 1 10 11 10 1 11 8 7 2 12 2 12 1 13 3 13 1 14 4 14 1 15 5 15 1 16 9 16 1 17 9 17 1 18 11 18 1 19 11 19 1 20 11 20 1 @MOLECULE FDBF00860 23 23 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.2030 1.2280 -0.3830 C.3 1 UNK 0.0004 2 C1 1.2400 -0.1570 0.4240 C.ar 1 UNK 0.0782 3 C2 2.2940 0.7090 0.2140 C.ar 1 UNK -0.0461 4 C3 3.5640 0.1820 -0.0190 C.ar 1 UNK -0.0608 5 C4 3.7540 -1.2000 -0.0370 C.ar 1 UNK -0.0583 6 C5 2.6720 -2.0550 0.1790 C.ar 1 UNK -0.0192 7 C6 1.4020 -1.5280 0.4120 C.ar 1 UNK 0.1322 8 O -0.4420 0.6940 1.8200 O.2 1 UNK -0.2701 9 C7 -0.1050 0.4250 0.6700 C.2 1 UNK 0.2474 10 N -0.8730 0.6400 -0.4570 N.am 1 UNK -0.3143 11 O1 0.3580 -2.3800 0.6210 O.3 1 UNK -0.4944 12 C8 0.6450 -3.7760 0.5860 C.3 1 UNK 0.0788 13 H -2.6151 1.3029 -1.3676 H 1 UNK 0.0426 14 H1 -2.1380 2.2036 0.0516 H 1 UNK 0.0426 15 H2 -2.8333 0.6096 0.2213 H 1 UNK 0.0426 16 H3 2.1447 1.7300 0.2292 H 1 UNK 0.0626 17 H4 4.3637 0.8146 -0.1782 H 1 UNK 0.0618 18 H5 4.6938 -1.5899 -0.2099 H 1 UNK 0.0619 19 H6 2.8119 -3.0774 0.1663 H 1 UNK 0.0654 20 H7 -0.5105 0.3882 -1.3370 H 1 UNK 0.1487 21 H8 -0.2534 -4.3294 0.7634 H 1 UNK 0.0660 22 H9 1.3641 -4.0114 1.3426 H 1 UNK 0.0660 23 H10 1.0397 -4.0350 -0.3742 H 1 UNK 0.0660 @BOND 1 10 1 1 2 10 9 am 3 5 4 ar 4 5 6 ar 5 4 3 ar 6 6 7 ar 7 3 2 ar 8 7 2 ar 9 7 11 1 10 2 9 1 11 12 11 1 12 9 8 2 13 1 13 1 14 1 14 1 15 1 15 1 16 3 16 1 17 4 17 1 18 5 18 1 19 6 19 1 20 10 20 1 21 12 21 1 22 12 22 1 23 12 23 1 @MOLECULE FDBF00861 28 28 0 0 0 SMALL GASTEIGER @ATOM 1 C -5.0380 1.3630 0.9550 C.3 1 UNK -0.0345 2 C1 -6.4660 1.8740 0.8580 C.3 1 UNK -0.0245 3 C2 -2.2030 1.2280 -0.3830 C.3 1 UNK 0.0543 4 O -0.4420 0.6940 1.8200 O.2 1 UNK -0.2795 5 C3 -0.1050 0.4250 0.6700 C.2 1 UNK 0.2001 6 N -0.8730 0.6400 -0.4570 N.am 1 UNK -0.3125 7 N1 -4.6400 0.6760 -0.2670 N.4 1 UNK 0.2383 8 C4 -3.2680 0.1510 -0.2190 C.3 1 UNK -0.0049 9 C5 -3.2480 -0.8490 -1.3770 C.3 1 UNK -0.0034 10 C6 -4.7020 -1.2640 -1.5750 C.3 1 UNK -0.0074 11 C7 -5.4820 -0.4950 -0.5220 C.3 1 UNK -0.0314 12 H -4.3812 2.1916 1.1193 H 1 UNK 0.0812 13 H1 -4.9808 0.6693 1.7677 H 1 UNK 0.0812 14 H2 -6.5415 2.5702 0.0490 H 1 UNK 0.0281 15 H3 -6.7338 2.3600 1.7729 H 1 UNK 0.0281 16 H4 -7.1280 1.0516 0.6839 H 1 UNK 0.0281 17 H5 -2.3942 1.7750 -1.2825 H 1 UNK 0.0518 18 H6 -2.2416 1.8776 0.4663 H 1 UNK 0.0518 19 H7 0.8276 0.0042 0.5352 H 1 UNK 0.1251 20 H8 -0.5105 0.3882 -1.3370 H 1 UNK 0.1486 21 H9 -4.7288 1.3883 -0.9916 H 1 UNK 0.2037 22 H10 -3.0338 -0.2835 0.7303 H 1 UNK 0.0867 23 H11 -2.8657 -0.3881 -2.2637 H 1 UNK 0.0322 24 H12 -2.6183 -1.6885 -1.1684 H 1 UNK 0.0322 25 H13 -4.8145 -2.3182 -1.4301 H 1 UNK 0.0319 26 H14 -5.0479 -1.0503 -2.5647 H 1 UNK 0.0319 27 H15 -5.6055 -1.0790 0.3660 H 1 UNK 0.0814 28 H16 -6.4714 -0.2383 -0.8383 H 1 UNK 0.0814 @BOND 1 10 9 1 2 10 11 1 3 9 8 1 4 11 7 1 5 6 3 1 6 6 5 am 7 3 8 1 8 7 8 1 9 7 1 1 10 5 4 2 11 2 1 1 12 1 12 1 13 1 13 1 14 2 14 1 15 2 15 1 16 2 16 1 17 3 17 1 18 3 18 1 19 5 19 1 20 6 20 1 21 7 21 1 22 8 22 1 23 9 23 1 24 9 24 1 25 10 25 1 26 10 26 1 27 11 27 1 28 11 28 1 @MOLECULE FDBF00862 32 33 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.2030 1.2280 -0.3830 C.3 1 UNK 0.0548 2 C1 1.2400 -0.1570 0.4240 C.ar 1 UNK 0.0367 3 C2 2.2940 0.7090 0.2140 C.ar 1 UNK -0.0496 4 C3 3.5640 0.1820 -0.0190 C.ar 1 UNK -0.0610 5 C4 3.7540 -1.2000 -0.0370 C.ar 1 UNK -0.0617 6 C5 2.6720 -2.0550 0.1790 C.ar 1 UNK -0.0610 7 C6 1.4020 -1.5280 0.4120 C.ar 1 UNK -0.0496 8 O -0.4420 0.6940 1.8200 O.2 1 UNK -0.2702 9 C7 -0.1050 0.4250 0.6700 C.2 1 UNK 0.2443 10 N -0.8730 0.6400 -0.4570 N.am 1 UNK -0.3060 11 N1 -4.6400 0.6760 -0.2670 N.4 1 UNK 0.2303 12 C8 -3.2680 0.1510 -0.2190 C.3 1 UNK -0.0066 13 C9 -3.2480 -0.8490 -1.3770 C.3 1 UNK -0.0035 14 C10 -4.7020 -1.2640 -1.5750 C.3 1 UNK -0.0074 15 C11 -5.4820 -0.4950 -0.5220 C.3 1 UNK -0.0332 16 H -2.3942 1.7750 -1.2825 H 1 UNK 0.0518 17 H1 -2.2416 1.8776 0.4663 H 1 UNK 0.0518 18 H2 2.1447 1.7300 0.2292 H 1 UNK 0.0625 19 H3 4.3637 0.8146 -0.1782 H 1 UNK 0.0618 20 H4 4.6938 -1.5899 -0.2099 H 1 UNK 0.0618 21 H5 2.8119 -3.0774 0.1663 H 1 UNK 0.0618 22 H6 0.5964 -2.1527 0.5728 H 1 UNK 0.0625 23 H7 -0.5105 0.3882 -1.3370 H 1 UNK 0.1492 24 H8 -4.8893 1.1108 0.6214 H 1 UNK 0.2017 25 H9 -4.7521 1.3933 -0.9834 H 1 UNK 0.2017 26 H10 -3.0338 -0.2835 0.7303 H 1 UNK 0.0866 27 H11 -2.8657 -0.3881 -2.2637 H 1 UNK 0.0322 28 H12 -2.6183 -1.6885 -1.1684 H 1 UNK 0.0322 29 H13 -4.8145 -2.3182 -1.4301 H 1 UNK 0.0319 30 H14 -5.0479 -1.0503 -2.5647 H 1 UNK 0.0319 31 H15 -5.6055 -1.0790 0.3660 H 1 UNK 0.0814 32 H16 -6.4714 -0.2383 -0.8383 H 1 UNK 0.0814 @BOND 1 14 13 1 2 14 15 1 3 13 12 1 4 15 11 1 5 10 1 1 6 10 9 am 7 1 12 1 8 11 12 1 9 5 4 ar 10 5 6 ar 11 4 3 ar 12 6 7 ar 13 3 2 ar 14 7 2 ar 15 2 9 1 16 9 8 2 17 1 16 1 18 1 17 1 19 3 18 1 20 4 19 1 21 5 20 1 22 6 21 1 23 7 22 1 24 10 23 1 25 11 24 1 26 11 25 1 27 12 26 1 28 13 27 1 29 13 28 1 30 14 29 1 31 14 30 1 32 15 31 1 33 15 32 1 @MOLECULE FDBF00863 35 37 0 0 0 SMALL GASTEIGER @ATOM 1 S 3.0190 0.6110 -1.1740 S.3 1 UNK -0.0857 2 C 2.5750 -0.9550 -0.4490 C.ar 1 UNK 0.0341 3 C1 1.3680 -1.1480 0.2520 C.ar 1 UNK 0.0480 4 N 0.4600 -0.0770 0.4520 N.pl3 1 UNK -0.2929 5 C2 0.7960 1.2990 0.3870 C.ar 1 UNK 0.0480 6 C3 1.9460 1.7340 -0.3010 C.ar 1 UNK 0.0341 7 C4 2.2790 3.0990 -0.3550 C.ar 1 UNK -0.0462 8 C5 1.4880 4.0500 0.2820 C.ar 1 UNK -0.0606 9 C6 0.3610 3.6430 0.9790 C.ar 1 UNK -0.0599 10 C7 0.0220 2.2880 1.0320 C.ar 1 UNK -0.0393 11 C8 1.1280 -2.4390 0.7720 C.ar 1 UNK -0.0393 12 C9 2.0290 -3.4910 0.5860 C.ar 1 UNK -0.0599 13 C10 3.2030 -3.2810 -0.1220 C.ar 1 UNK -0.0606 14 C11 3.4760 -2.0190 -0.6370 C.ar 1 UNK -0.0462 15 N1 -3.2580 -0.3280 0.1420 N.4 1 UNK 0.2217 16 C12 -1.9000 0.0520 -0.2520 C.3 1 UNK -0.0108 17 C13 -1.5970 -0.5590 -1.6200 C.3 1 UNK -0.0202 18 C14 -0.9180 -0.4200 0.8250 C.3 1 UNK 0.0598 19 H 3.1197 3.3989 -0.8730 H 1 UNK 0.0629 20 H1 1.7383 5.0501 0.2360 H 1 UNK 0.0618 21 H2 -0.2282 4.3410 1.4592 H 1 UNK 0.0618 22 H3 -0.8186 2.0022 1.5580 H 1 UNK 0.0636 23 H4 0.2613 -2.6106 1.3053 H 1 UNK 0.0636 24 H5 1.8209 -4.4238 0.9753 H 1 UNK 0.0618 25 H6 3.8691 -4.0561 -0.2654 H 1 UNK 0.0618 26 H7 4.3495 -1.8608 -1.1632 H 1 UNK 0.0629 27 H8 -3.9183 -0.0170 -0.5705 H 1 UNK 0.1997 28 H9 -3.4885 0.1103 1.0337 H 1 UNK 0.1997 29 H10 -3.3132 -1.3420 0.2373 H 1 UNK 0.1997 30 H11 -1.8031 1.1142 -0.3367 H 1 UNK 0.0863 31 H12 -1.6871 -1.6237 -1.5630 H 1 UNK 0.0285 32 H13 -0.6010 -0.3006 -1.9134 H 1 UNK 0.0285 33 H14 -2.2908 -0.1805 -2.3413 H 1 UNK 0.0285 34 H15 -0.9991 -1.4813 0.9344 H 1 UNK 0.0524 35 H16 -1.1574 0.0660 1.7477 H 1 UNK 0.0524 @BOND 1 17 16 1 2 1 2 1 3 1 6 1 4 14 2 ar 5 14 13 ar 6 2 3 ar 7 7 6 ar 8 7 8 ar 9 6 5 ar 10 16 15 1 11 16 18 1 12 13 12 ar 13 3 4 1 14 3 11 ar 15 8 9 ar 16 5 4 1 17 5 10 ar 18 4 18 1 19 12 11 ar 20 9 10 ar 21 7 19 1 22 8 20 1 23 9 21 1 24 10 22 1 25 11 23 1 26 12 24 1 27 13 25 1 28 14 26 1 29 15 27 1 30 15 28 1 31 15 29 1 32 16 30 1 33 17 31 1 34 17 32 1 35 17 33 1 36 18 34 1 37 18 35 1 @MOLECULE FDBF00864 26 25 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.3770 -1.7820 0.2230 C.3 1 UNK -0.0346 2 C1 -4.7400 -2.1920 0.6800 C.3 1 UNK -0.0245 3 C2 -4.2330 0.2140 -0.8030 C.3 1 UNK -0.0346 4 C3 -4.1280 1.7020 -0.9000 C.3 1 UNK -0.0245 5 N -3.2580 -0.3280 0.1420 N.4 1 UNK 0.2366 6 C4 -1.9000 0.0520 -0.2520 C.3 1 UNK -0.0267 7 C5 -1.5970 -0.5590 -1.6200 C.3 1 UNK -0.0218 8 C6 -0.9180 -0.4200 0.8250 C.3 1 UNK -0.0218 9 H -2.6510 -2.1528 0.9161 H 1 UNK 0.0812 10 H1 -3.2120 -2.1887 -0.7528 H 1 UNK 0.0812 11 H2 -4.9237 -1.7939 1.6560 H 1 UNK 0.0281 12 H3 -4.7987 -3.2599 0.7135 H 1 UNK 0.0281 13 H4 -5.4732 -1.8157 -0.0025 H 1 UNK 0.0281 14 H5 -4.0558 -0.2114 -1.7687 H 1 UNK 0.0812 15 H6 -5.2140 -0.0328 -0.4542 H 1 UNK 0.0812 16 H7 -3.1520 1.9687 -1.2480 H 1 UNK 0.0281 17 H8 -4.2935 2.1349 0.0644 H 1 UNK 0.0281 18 H9 -4.8634 2.0675 -1.5859 H 1 UNK 0.0281 19 H10 -3.4501 0.0632 1.0642 H 1 UNK 0.2036 20 H11 -1.8031 1.1142 -0.3367 H 1 UNK 0.0846 21 H12 -1.6871 -1.6237 -1.5630 H 1 UNK 0.0284 22 H13 -0.6010 -0.3006 -1.9134 H 1 UNK 0.0284 23 H14 -2.2908 -0.1805 -2.3413 H 1 UNK 0.0284 24 H15 -0.9912 -1.4819 0.9337 H 1 UNK 0.0284 25 H16 -1.1560 0.0511 1.7558 H 1 UNK 0.0284 26 H17 0.0791 -0.1588 0.5377 H 1 UNK 0.0284 @BOND 1 7 6 1 2 4 3 1 3 3 5 1 4 6 5 1 5 6 8 1 6 5 1 1 7 1 2 1 8 1 9 1 9 1 10 1 10 2 11 1 11 2 12 1 12 2 13 1 13 3 14 1 14 3 15 1 15 4 16 1 16 4 17 1 17 4 18 1 18 5 19 1 19 6 20 1 20 7 21 1 21 7 22 1 22 7 23 1 23 8 24 1 24 8 25 1 25 8 26 1 @MOLECULE FDBF00865 15 14 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.7140 -0.3400 0.0880 O.co2 1 UNK -0.5318 2 C 1.9360 -0.0360 0.6310 C.2 1 UNK 0.1251 3 O1 2.1600 0.0150 1.8360 O.co2 1 UNK -0.5318 4 N 2.8550 0.1980 -0.3700 N.am 1 UNK -0.3287 5 C1 4.2370 0.5420 -0.1250 C.3 1 UNK 0.0160 6 C2 4.3890 2.0510 0.0110 C.3 1 UNK -0.0469 7 C3 5.1280 -0.0050 -1.2330 C.3 1 UNK -0.0469 8 H 2.5526 0.1267 -1.3042 H 1 UNK 0.1474 9 H1 4.5467 0.0930 0.7956 H 1 UNK 0.0492 10 H2 4.0847 2.5236 -0.8994 H 1 UNK 0.0247 11 H3 5.4125 2.2897 0.2120 H 1 UNK 0.0247 12 H4 3.7767 2.4000 0.8160 H 1 UNK 0.0247 13 H5 4.8405 0.4279 -2.1683 H 1 UNK 0.0247 14 H6 5.0212 -1.0684 -1.2843 H 1 UNK 0.0247 15 H7 6.1482 0.2413 -1.0246 H 1 UNK 0.0247 @BOND 1 7 5 1 2 4 5 1 3 4 2 am 4 5 6 1 5 1 2 ar 6 2 3 ar 7 4 8 1 8 5 9 1 9 6 10 1 10 6 11 1 11 6 12 1 12 7 13 1 13 7 14 1 14 7 15 1 @MOLECULE FDBF00866 19 18 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.7140 -0.3400 0.0880 O.3 1 UNK -0.4537 2 C 1.9360 -0.0360 0.6310 C.2 1 UNK 0.4002 3 O1 2.1600 0.0150 1.8360 O.2 1 UNK -0.2265 4 N 2.8550 0.1980 -0.3700 N.am 1 UNK -0.2788 5 C1 -0.3360 -0.6060 1.0080 C.3 1 UNK 0.0833 6 C2 4.2370 0.5420 -0.1250 C.3 1 UNK 0.0206 7 C3 4.3890 2.0510 0.0110 C.3 1 UNK -0.0468 8 C4 5.1280 -0.0050 -1.2330 C.3 1 UNK -0.0468 9 H 2.5526 0.1267 -1.3042 H 1 UNK 0.1523 10 H1 -1.2337 -0.8288 0.4700 H 1 UNK 0.0661 11 H2 -0.4946 0.2528 1.6263 H 1 UNK 0.0661 12 H3 -0.0703 -1.4422 1.6204 H 1 UNK 0.0661 13 H4 4.5467 0.0930 0.7956 H 1 UNK 0.0494 14 H5 4.0847 2.5236 -0.8994 H 1 UNK 0.0247 15 H6 5.4125 2.2897 0.2120 H 1 UNK 0.0247 16 H7 3.7767 2.4000 0.8160 H 1 UNK 0.0247 17 H8 4.8405 0.4279 -2.1683 H 1 UNK 0.0247 18 H9 5.0212 -1.0684 -1.2843 H 1 UNK 0.0247 19 H10 6.1482 0.2413 -1.0246 H 1 UNK 0.0247 @BOND 1 8 6 1 2 4 6 1 3 4 2 am 4 6 7 1 5 1 2 1 6 1 5 1 7 2 3 2 8 4 9 1 9 5 10 1 10 5 11 1 11 5 12 1 12 6 13 1 13 7 14 1 14 7 15 1 15 7 16 1 16 8 17 1 17 8 18 1 18 8 19 1 @MOLECULE FDBF00867 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 O -4.6180 -2.3970 0.0880 O.3 1 UNK -0.5067 2 N -7.0460 0.8760 0.9040 N.ar 1 UNK -0.2630 3 C -6.1020 0.9120 -0.0640 C.ar 1 UNK 0.0310 4 C1 -5.2680 -0.1500 -0.3740 C.ar 1 UNK -0.0021 5 C2 -5.4260 -1.3060 0.3600 C.ar 1 UNK 0.1197 6 C3 -6.3720 -1.4010 1.3590 C.ar 1 UNK -0.0021 7 C4 -7.1560 -0.2820 1.5920 C.ar 1 UNK 0.0310 8 H -3.9717 -2.3443 -0.5884 H 1 UNK 0.2921 9 H1 -5.9964 1.7844 -0.6051 H 1 UNK 0.0830 10 H2 -4.5599 -0.0787 -1.1213 H 1 UNK 0.0669 11 H3 -6.4908 -2.2665 1.9084 H 1 UNK 0.0669 12 H4 -7.8679 -0.3365 2.3371 H 1 UNK 0.0830 @BOND 1 4 3 ar 2 4 5 ar 3 3 2 ar 4 1 5 1 5 5 6 ar 6 2 7 ar 7 6 7 ar 8 1 8 1 9 3 9 1 10 4 10 1 11 6 11 1 12 7 12 1 @MOLECULE FDBF00868 18 18 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.3130 -0.0370 1.1630 O.2 1 UNK -0.2527 2 C 1.6550 -0.6790 0.1760 C.2 1 UNK 0.3013 3 N 2.9720 -0.7180 -0.3440 N.am 1 UNK -0.2696 4 N1 0.8070 -1.4810 -0.6060 N.am 1 UNK -0.3131 5 Cl 7.7850 2.0530 1.6780 Cl 1 UNK -0.0835 6 C1 6.3960 1.2310 1.0680 C.ar 1 UNK 0.0411 7 C2 6.4730 0.4160 -0.0620 C.ar 1 UNK -0.0416 8 C3 5.3320 -0.2340 -0.5320 C.ar 1 UNK -0.0391 9 C4 4.1140 -0.0690 0.1260 C.ar 1 UNK 0.0348 10 C5 4.0360 0.7460 1.2560 C.ar 1 UNK -0.0391 11 C6 5.1770 1.3960 1.7260 C.ar 1 UNK -0.0416 12 H 3.0983 -1.2779 -1.1439 H 1 UNK 0.1564 13 H1 1.1666 -1.9641 -1.3848 H 1 UNK 0.1465 14 H2 -0.1468 -1.5599 -0.3751 H 1 UNK 0.1465 15 H3 7.3742 0.2942 -0.5499 H 1 UNK 0.0633 16 H4 5.3894 -0.8374 -1.3673 H 1 UNK 0.0636 17 H5 3.1346 0.8677 1.7436 H 1 UNK 0.0636 18 H6 5.1194 1.9995 2.5612 H 1 UNK 0.0633 @BOND 1 4 2 am 2 8 7 ar 3 8 9 ar 4 3 9 1 5 3 2 am 6 7 6 ar 7 9 10 ar 8 2 1 2 9 6 5 1 10 6 11 ar 11 10 11 ar 12 3 12 1 13 4 13 1 14 4 14 1 15 7 15 1 16 8 16 1 17 10 17 1 18 11 18 1 @MOLECULE FDBF00869 18 18 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.3130 -0.0370 1.1630 O.2 1 UNK -0.2527 2 C 1.6550 -0.6790 0.1760 C.2 1 UNK 0.3013 3 N 2.9720 -0.7180 -0.3440 N.am 1 UNK -0.3131 4 N1 0.8070 -1.4810 -0.6060 N.am 1 UNK -0.2696 5 C1 -0.5770 -1.7140 -0.4290 C.ar 1 UNK 0.0348 6 C2 -1.2420 -2.5450 -1.3140 C.ar 1 UNK -0.0404 7 C3 -2.6070 -2.7750 -1.1400 C.ar 1 UNK -0.0600 8 C4 -3.2870 -2.1710 -0.0830 C.ar 1 UNK -0.0616 9 C5 -2.6020 -1.3370 0.8010 C.ar 1 UNK -0.0600 10 C6 -1.2370 -1.1060 0.6260 C.ar 1 UNK -0.0404 11 H 3.1700 -1.2583 -1.1428 H 1 UNK 0.1465 12 H1 3.6893 -0.2048 0.0934 H 1 UNK 0.1465 13 H2 1.2274 -1.9366 -1.3708 H 1 UNK 0.1564 14 H3 -0.7335 -2.9897 -2.0942 H 1 UNK 0.0636 15 H4 -3.1136 -3.3923 -1.7937 H 1 UNK 0.0618 16 H5 -4.2968 -2.3409 0.0453 H 1 UNK 0.0618 17 H6 -3.1047 -0.8910 1.5842 H 1 UNK 0.0618 18 H7 -0.7249 -0.4889 1.2756 H 1 UNK 0.0636 @BOND 1 6 7 ar 2 6 5 ar 3 7 8 ar 4 4 5 1 5 4 2 am 6 5 10 ar 7 3 2 am 8 8 9 ar 9 2 1 2 10 10 9 ar 11 3 11 1 12 3 12 1 13 4 13 1 14 6 14 1 15 7 15 1 16 8 16 1 17 9 17 1 18 10 18 1 @MOLECULE FDBF00870 18 18 0 0 0 SMALL GASTEIGER @ATOM 1 O -5.1710 2.2900 -1.7170 O.2 1 UNK -0.2685 2 C -5.9960 2.1640 -0.7940 C.2 1 UNK 0.2622 3 N -6.8720 3.1920 -0.4250 N.am 1 UNK -0.3132 4 C1 -6.9040 4.4850 -1.0710 C.3 1 UNK 0.0004 5 N1 -7.0460 0.8760 0.9040 N.ar 1 UNK -0.2504 6 C2 -6.1020 0.9120 -0.0640 C.ar 1 UNK 0.1253 7 C3 -5.2680 -0.1500 -0.3740 C.ar 1 UNK -0.0312 8 C4 -5.4260 -1.3060 0.3600 C.ar 1 UNK -0.0582 9 C5 -6.3720 -1.4010 1.3590 C.ar 1 UNK -0.0436 10 C6 -7.1560 -0.2820 1.5920 C.ar 1 UNK 0.0284 11 H -7.5002 3.0253 0.3145 H 1 UNK 0.1487 12 H1 -6.1693 4.5136 -1.8484 H 1 UNK 0.0426 13 H2 -6.6921 5.2484 -0.3518 H 1 UNK 0.0426 14 H3 -7.8742 4.6500 -1.4909 H 1 UNK 0.0426 15 H4 -4.5599 -0.0787 -1.1213 H 1 UNK 0.0640 16 H5 -4.8229 -2.1186 0.1574 H 1 UNK 0.0619 17 H6 -6.4908 -2.2665 1.9084 H 1 UNK 0.0633 18 H7 -7.8679 -0.3365 2.3371 H 1 UNK 0.0830 @BOND 1 1 2 2 2 4 3 1 3 2 3 am 4 2 6 1 5 7 6 ar 6 7 8 ar 7 6 5 ar 8 8 9 ar 9 5 10 ar 10 9 10 ar 11 3 11 1 12 4 12 1 13 4 13 1 14 4 14 1 15 7 15 1 16 8 16 1 17 9 17 1 18 10 18 1 @MOLECULE FDBF00871 22 23 0 0 0 SMALL GASTEIGER @ATOM 1 O -4.6180 -2.3970 0.0880 O.3 1 UNK -0.4559 2 C -0.5770 -1.7140 -0.4290 C.ar 1 UNK -0.0615 3 C1 -1.2420 -2.5450 -1.3140 C.ar 1 UNK -0.0583 4 C2 -2.6070 -2.7750 -1.1400 C.ar 1 UNK -0.0193 5 C3 -3.2870 -2.1710 -0.0830 C.ar 1 UNK 0.1284 6 C4 -2.6020 -1.3370 0.8010 C.ar 1 UNK -0.0193 7 C5 -1.2370 -1.1060 0.6260 C.ar 1 UNK -0.0583 8 N -7.0460 0.8760 0.9040 N.ar 1 UNK -0.2630 9 C6 -6.1020 0.9120 -0.0640 C.ar 1 UNK 0.0310 10 C7 -5.2680 -0.1500 -0.3740 C.ar 1 UNK -0.0012 11 C8 -5.4260 -1.3060 0.3600 C.ar 1 UNK 0.1313 12 C9 -6.3720 -1.4010 1.3590 C.ar 1 UNK -0.0012 13 C10 -7.1560 -0.2820 1.5920 C.ar 1 UNK 0.0310 14 H 0.4326 -1.5438 -0.5581 H 1 UNK 0.0618 15 H1 -0.7335 -2.9897 -2.0942 H 1 UNK 0.0619 16 H2 -3.1136 -3.3923 -1.7937 H 1 UNK 0.0654 17 H3 -3.1047 -0.8910 1.5842 H 1 UNK 0.0654 18 H4 -0.7249 -0.4889 1.2756 H 1 UNK 0.0619 19 H5 -5.9964 1.7844 -0.6051 H 1 UNK 0.0830 20 H6 -4.5599 -0.0787 -1.1213 H 1 UNK 0.0669 21 H7 -6.4908 -2.2665 1.9084 H 1 UNK 0.0669 22 H8 -7.8679 -0.3365 2.3371 H 1 UNK 0.0830 @BOND 1 3 4 ar 2 3 2 ar 3 4 5 ar 4 2 7 ar 5 10 9 ar 6 10 11 ar 7 5 1 1 8 5 6 ar 9 9 8 ar 10 1 11 1 11 11 12 ar 12 7 6 ar 13 8 13 ar 14 12 13 ar 15 2 14 1 16 3 15 1 17 4 16 1 18 6 17 1 19 7 18 1 20 9 19 1 21 10 20 1 22 12 21 1 23 13 22 1 @MOLECULE FDBF00872 21 21 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.3130 -0.0370 1.1630 O.2 1 UNK -0.2527 2 C 1.6550 -0.6790 0.1760 C.2 1 UNK 0.3013 3 N 2.9720 -0.7180 -0.3440 N.am 1 UNK -0.2696 4 N1 0.8070 -1.4810 -0.6060 N.am 1 UNK -0.3131 5 Cl 7.7850 2.0530 1.6780 Cl 1 UNK -0.0830 6 C1 6.3960 1.2310 1.0680 C.ar 1 UNK 0.0527 7 C2 6.4730 0.4160 -0.0620 C.ar 1 UNK 0.0748 8 C3 5.3320 -0.2340 -0.5320 C.ar 1 UNK -0.0274 9 C4 4.1140 -0.0690 0.1260 C.ar 1 UNK 0.0354 10 C5 4.0360 0.7460 1.2560 C.ar 1 UNK -0.0390 11 C6 5.1770 1.3960 1.7260 C.ar 1 UNK -0.0411 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 0.4188 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 3.0983 -1.2779 -1.1439 H 1 UNK 0.1564 17 H1 1.1666 -1.9641 -1.3848 H 1 UNK 0.1465 18 H2 -0.1468 -1.5599 -0.3751 H 1 UNK 0.1465 19 H3 5.3894 -0.8374 -1.3673 H 1 UNK 0.0642 20 H4 3.1346 0.8677 1.7436 H 1 UNK 0.0636 21 H5 5.1194 1.9995 2.5612 H 1 UNK 0.0633 @BOND 1 12 13 1 2 14 13 1 3 13 7 1 4 13 15 1 5 4 2 am 6 8 7 ar 7 8 9 ar 8 3 9 1 9 3 2 am 10 7 6 ar 11 9 10 ar 12 2 1 2 13 6 5 1 14 6 11 ar 15 10 11 ar 16 3 16 1 17 4 17 1 18 4 18 1 19 8 19 1 20 10 20 1 21 11 21 1 @MOLECULE FDBF00873 28 29 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.3130 -0.0370 1.1630 O.2 1 UNK -0.2522 2 C 1.6550 -0.6790 0.1760 C.2 1 UNK 0.3081 3 N 2.9720 -0.7180 -0.3440 N.am 1 UNK -0.2692 4 N1 0.8070 -1.4810 -0.6060 N.am 1 UNK -0.2692 5 Cl 7.7850 2.0530 1.6780 Cl 1 UNK -0.0835 6 C1 6.3960 1.2310 1.0680 C.ar 1 UNK 0.0411 7 C2 6.4730 0.4160 -0.0620 C.ar 1 UNK -0.0416 8 C3 5.3320 -0.2340 -0.5320 C.ar 1 UNK -0.0391 9 C4 4.1140 -0.0690 0.1260 C.ar 1 UNK 0.0349 10 C5 4.0360 0.7460 1.2560 C.ar 1 UNK -0.0391 11 C6 5.1770 1.3960 1.7260 C.ar 1 UNK -0.0416 12 C7 -0.5770 -1.7140 -0.4290 C.ar 1 UNK 0.0348 13 C8 -1.2420 -2.5450 -1.3140 C.ar 1 UNK -0.0404 14 C9 -2.6070 -2.7750 -1.1400 C.ar 1 UNK -0.0600 15 C10 -3.2870 -2.1710 -0.0830 C.ar 1 UNK -0.0616 16 C11 -2.6020 -1.3370 0.8010 C.ar 1 UNK -0.0600 17 C12 -1.2370 -1.1060 0.6260 C.ar 1 UNK -0.0404 18 H 3.0983 -1.2779 -1.1439 H 1 UNK 0.1564 19 H1 1.2274 -1.9366 -1.3708 H 1 UNK 0.1564 20 H2 7.3742 0.2942 -0.5499 H 1 UNK 0.0633 21 H3 5.3894 -0.8374 -1.3673 H 1 UNK 0.0636 22 H4 3.1346 0.8677 1.7436 H 1 UNK 0.0636 23 H5 5.1194 1.9995 2.5612 H 1 UNK 0.0633 24 H6 -0.7335 -2.9897 -2.0942 H 1 UNK 0.0636 25 H7 -3.1136 -3.3923 -1.7937 H 1 UNK 0.0618 26 H8 -4.2968 -2.3409 0.0453 H 1 UNK 0.0618 27 H9 -3.1047 -0.8910 1.5842 H 1 UNK 0.0618 28 H10 -0.7249 -0.4889 1.2756 H 1 UNK 0.0636 @BOND 1 13 14 ar 2 13 12 ar 3 14 15 ar 4 4 12 1 5 4 2 am 6 8 7 ar 7 8 9 ar 8 12 17 ar 9 3 9 1 10 3 2 am 11 15 16 ar 12 7 6 ar 13 9 10 ar 14 2 1 2 15 17 16 ar 16 6 5 1 17 6 11 ar 18 10 11 ar 19 3 18 1 20 4 19 1 21 7 20 1 22 8 21 1 23 10 22 1 24 11 23 1 25 13 24 1 26 14 25 1 27 15 26 1 28 16 27 1 29 17 28 1 @MOLECULE FDBF00874 29 30 0 0 0 SMALL GASTEIGER @ATOM 1 O -4.6180 -2.3970 0.0880 O.3 1 UNK -0.4559 2 C -0.5770 -1.7140 -0.4290 C.ar 1 UNK -0.0615 3 C1 -1.2420 -2.5450 -1.3140 C.ar 1 UNK -0.0583 4 C2 -2.6070 -2.7750 -1.1400 C.ar 1 UNK -0.0193 5 C3 -3.2870 -2.1710 -0.0830 C.ar 1 UNK 0.1284 6 C4 -2.6020 -1.3370 0.8010 C.ar 1 UNK -0.0193 7 C5 -1.2370 -1.1060 0.6260 C.ar 1 UNK -0.0583 8 O1 -5.1710 2.2900 -1.7170 O.2 1 UNK -0.2685 9 C6 -5.9960 2.1640 -0.7940 C.2 1 UNK 0.2623 10 N -6.8720 3.1920 -0.4250 N.am 1 UNK -0.3132 11 C7 -6.9040 4.4850 -1.0710 C.3 1 UNK 0.0004 12 N1 -7.0460 0.8760 0.9040 N.ar 1 UNK -0.2501 13 C8 -6.1020 0.9120 -0.0640 C.ar 1 UNK 0.1288 14 C9 -5.2680 -0.1500 -0.3740 C.ar 1 UNK 0.0112 15 C10 -5.4260 -1.3060 0.3600 C.ar 1 UNK 0.1321 16 C11 -6.3720 -1.4010 1.3590 C.ar 1 UNK -0.0012 17 C12 -7.1560 -0.2820 1.5920 C.ar 1 UNK 0.0319 18 H 0.4326 -1.5438 -0.5581 H 1 UNK 0.0618 19 H1 -0.7335 -2.9897 -2.0942 H 1 UNK 0.0619 20 H2 -3.1136 -3.3923 -1.7937 H 1 UNK 0.0654 21 H3 -3.1047 -0.8910 1.5842 H 1 UNK 0.0654 22 H4 -0.7249 -0.4889 1.2756 H 1 UNK 0.0619 23 H5 -7.5002 3.0253 0.3145 H 1 UNK 0.1487 24 H6 -6.1693 4.5136 -1.8484 H 1 UNK 0.0426 25 H7 -6.6921 5.2484 -0.3518 H 1 UNK 0.0426 26 H8 -7.8742 4.6500 -1.4909 H 1 UNK 0.0426 27 H9 -4.5599 -0.0787 -1.1213 H 1 UNK 0.0677 28 H10 -6.4908 -2.2665 1.9084 H 1 UNK 0.0669 29 H11 -7.8679 -0.3365 2.3371 H 1 UNK 0.0831 @BOND 1 8 9 2 2 3 4 ar 3 3 2 ar 4 4 5 ar 5 11 10 1 6 9 10 am 7 9 13 1 8 2 7 ar 9 14 13 ar 10 14 15 ar 11 5 1 1 12 5 6 ar 13 13 12 ar 14 1 15 1 15 15 16 ar 16 7 6 ar 17 12 17 ar 18 16 17 ar 19 2 18 1 20 3 19 1 21 4 20 1 22 6 21 1 23 7 22 1 24 10 23 1 25 11 24 1 26 11 25 1 27 11 26 1 28 14 27 1 29 16 28 1 30 17 29 1 @MOLECULE FDBF00875 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 Cl -6.1910 -2.9770 -0.1660 Cl 1 UNK -0.0820 2 C -4.8510 -1.9090 -0.0860 C.ar 1 UNK 0.0590 3 C1 -3.8180 -2.1220 0.8200 C.ar 1 UNK -0.0405 4 C2 -2.7450 -1.2380 0.8610 C.ar 1 UNK -0.0422 5 C3 -2.7450 -0.1610 -0.0170 C.ar 1 UNK 0.0276 6 N -3.7380 0.0720 -0.9110 N.ar 1 UNK -0.2618 7 C4 -4.7650 -0.8080 -0.9220 C.ar 1 UNK 0.0459 8 H -3.8473 -2.9320 1.4588 H 1 UNK 0.0633 9 H1 -1.9688 -1.3784 1.5264 H 1 UNK 0.0633 10 H2 -1.9489 0.4950 0.0127 H 1 UNK 0.0829 11 H3 -5.5316 -0.6494 -1.5945 H 1 UNK 0.0844 @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 3 8 1 9 4 9 1 10 5 10 1 11 7 11 1 @MOLECULE FDBF00876 22 22 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.2420 -0.5860 0.6290 O.co2 1 UNK -0.5317 2 C 1.4240 -0.7360 1.3050 C.2 1 UNK 0.1280 3 O1 1.6030 -0.3110 2.4450 O.co2 1 UNK -0.5317 4 N 2.3880 -1.4190 0.5590 N.am 1 UNK -0.3070 5 C1 2.1700 -1.9220 -0.7990 C.3 1 UNK 0.0535 6 C2 3.3710 -1.6220 -1.6960 C.3 1 UNK -0.0160 7 N1 4.6170 -2.1170 -1.0910 N.4 1 UNK 0.2353 8 C3 4.8300 -1.4980 0.2260 C.3 1 UNK -0.0160 9 C4 3.6620 -1.7990 1.1630 C.3 1 UNK 0.0535 10 C5 5.7550 -1.8570 -1.9710 C.3 1 UNK -0.0430 11 H 1.3008 -1.4527 -1.2102 H 1 UNK 0.0517 12 H1 2.0376 -2.9827 -0.7515 H 1 UNK 0.0517 13 H2 3.4467 -0.5641 -1.8372 H 1 UNK 0.0830 14 H3 3.2277 -2.1160 -2.6343 H 1 UNK 0.0830 15 H4 4.5348 -3.1257 -0.9639 H 1 UNK 0.2032 16 H5 4.9186 -0.4385 0.1053 H 1 UNK 0.0830 17 H6 5.7245 -1.9007 0.6532 H 1 UNK 0.0830 18 H7 3.6477 -2.8473 1.3771 H 1 UNK 0.0517 19 H8 3.7935 -1.2319 2.0608 H 1 UNK 0.0517 20 H9 5.8589 -0.8022 -2.1175 H 1 UNK 0.0778 21 H10 5.5922 -2.3339 -2.9149 H 1 UNK 0.0778 22 H11 6.6469 -2.2447 -1.5247 H 1 UNK 0.0778 @BOND 1 1 2 ar 2 2 3 ar 3 2 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 1 10 8 9 1 11 5 11 1 12 5 12 1 13 6 13 1 14 6 14 1 15 7 15 1 16 8 16 1 17 8 17 1 18 9 18 1 19 9 19 1 20 10 20 1 21 10 21 1 22 10 22 1 @MOLECULE FDBF00877 13 14 0 0 0 SMALL GASTEIGER @ATOM 1 O -2.2510 2.2610 -1.6810 O.2 1 UNK -0.2663 2 C -1.5270 1.8500 -0.7930 C.2 1 UNK 0.2877 3 N -1.6670 0.7160 0.0320 N.am 1 UNK -0.1810 4 C1 -0.5270 0.5780 0.9510 C.2 1 UNK 0.0482 5 C2 0.2730 1.8070 0.6560 C.ar 1 UNK 0.1101 6 N1 1.4000 2.2050 1.2530 N.ar 1 UNK -0.2504 7 C3 1.9110 3.3590 0.7580 C.ar 1 UNK 0.0464 8 C4 1.3110 4.0650 -0.2810 C.ar 1 UNK 0.0466 9 N2 0.1700 3.6540 -0.8780 N.ar 1 UNK -0.2466 10 C5 -0.3030 2.5150 -0.3680 C.ar 1 UNK 0.1539 11 H -0.3292 -0.1756 1.6277 H 1 UNK 0.0825 12 H1 2.7820 3.7299 1.1690 H 1 UNK 0.0845 13 H2 1.7551 4.9371 -0.6086 H 1 UNK 0.0845 @BOND 1 1 2 2 2 2 3 1 3 2 10 1 4 3 4 2 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 4 11 1 13 7 12 1 14 8 13 1 @MOLECULE FDBF00878 25 27 0 0 0 SMALL GASTEIGER @ATOM 1 Cl -1.0910 4.4620 0.7690 Cl 1 UNK -0.0835 2 C -0.1730 3.0340 0.4820 C.ar 1 UNK 0.0417 3 C1 -0.7380 1.7820 0.7210 C.ar 1 UNK -0.0328 4 C2 -0.0050 0.6050 0.4850 C.ar 1 UNK 0.0179 5 C3 1.3320 0.7100 0.0530 C.ar 1 UNK 0.0581 6 N 2.1620 -0.4250 -0.0810 N.ar 1 UNK -0.2811 7 C4 2.0460 -1.6150 0.6020 C.ar 1 UNK 0.1594 8 N1 3.0020 -2.4390 0.2270 N.ar 1 UNK -0.1321 9 N2 3.7930 -1.7790 -0.6810 N.ar 1 UNK -0.1342 10 C5 3.2980 -0.5720 -0.8350 C.ar 1 UNK 0.1349 11 C6 1.0390 -1.8310 1.6630 C.3 1 UNK 0.0997 12 N3 -0.2990 -1.7860 1.1060 N.2 1 UNK -0.2831 13 C7 -0.7500 -0.6940 0.5880 C.2 1 UNK 0.0318 14 C8 1.8790 1.9740 -0.2180 C.ar 1 UNK -0.0358 15 C9 1.1260 3.1300 -0.0030 C.ar 1 UNK -0.0414 16 C10 3.8210 0.3870 -1.8300 C.3 1 UNK -0.0041 17 H -1.7052 1.7181 1.0752 H 1 UNK 0.0639 18 H1 1.1383 -1.0659 2.4044 H 1 UNK 0.0589 19 H2 1.1996 -2.7927 2.1036 H 1 UNK 0.0589 20 H3 -1.7101 -0.7155 0.2102 H 1 UNK 0.0832 21 H4 2.8432 2.0493 -0.5782 H 1 UNK 0.0639 22 H5 1.5342 4.0562 -0.2043 H 1 UNK 0.0633 23 H6 3.2647 1.2992 -1.7729 H 1 UNK 0.0308 24 H7 3.7244 -0.0288 -2.8112 H 1 UNK 0.0308 25 H8 4.8526 0.5850 -1.6265 H 1 UNK 0.0308 @BOND 1 1 2 1 2 2 3 ar 3 2 15 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 8 ar 12 7 11 1 13 8 9 ar 14 9 10 ar 15 10 16 1 16 11 12 1 17 12 13 2 18 14 15 ar 19 3 17 1 20 11 18 1 21 11 19 1 22 13 20 1 23 14 21 1 24 15 22 1 25 16 23 1 26 16 24 1 27 16 25 1 @MOLECULE FDBF00879 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 Br 5.8680 0.2520 -0.1510 Br 1 UNK -0.0503 2 C 3.9790 0.3120 -0.1240 C.ar 1 UNK 0.0179 3 C1 3.2590 0.1290 -1.3040 C.ar 1 UNK -0.0478 4 C2 1.8640 0.1730 -1.2840 C.ar 1 UNK -0.0607 5 C3 1.2260 0.3990 -0.0840 C.ar 1 UNK -0.0617 6 C4 1.9120 0.5840 1.0970 C.ar 1 UNK -0.0607 7 C5 3.3060 0.5400 1.0760 C.ar 1 UNK -0.0478 8 H 3.7574 -0.0389 -2.1919 H 1 UNK 0.0629 9 H1 1.3210 0.0388 -2.1513 H 1 UNK 0.0618 10 H2 0.1946 0.4310 -0.0688 H 1 UNK 0.0618 11 H3 1.4042 0.7518 1.9796 H 1 UNK 0.0618 12 H4 3.8396 0.6762 1.9488 H 1 UNK 0.0629 @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 3 8 1 9 4 9 1 10 5 10 1 11 6 11 1 12 7 12 1 @MOLECULE FDBF00880 16 16 0 0 0 SMALL GASTEIGER @ATOM 1 Br 4.1330 3.1290 -0.1510 Br 1 UNK -0.0465 2 C 3.5440 1.3420 0.0840 C.ar 1 UNK 0.0594 3 C1 2.2250 0.9730 -0.1830 C.ar 1 UNK 0.1340 4 C2 1.8460 -0.3420 0.0040 C.ar 1 UNK -0.0188 5 C3 2.7350 -1.3030 0.4470 C.ar 1 UNK -0.0582 6 C4 4.0540 -0.9340 0.7140 C.ar 1 UNK -0.0605 7 C5 4.4580 0.3890 0.5320 C.ar 1 UNK -0.0442 8 O 1.3230 1.8990 -0.6220 O.3 1 UNK -0.4940 9 C6 1.2120 2.0740 -2.0320 C.3 1 UNK 0.0788 10 H 0.8704 -0.6149 -0.1928 H 1 UNK 0.0654 11 H1 2.4278 -2.2794 0.5784 H 1 UNK 0.0619 12 H2 4.7303 -1.6393 1.0459 H 1 UNK 0.0618 13 H3 5.4335 0.6623 0.7290 H 1 UNK 0.0630 14 H4 0.4765 2.8223 -2.2417 H 1 UNK 0.0660 15 H5 0.9192 1.1495 -2.4842 H 1 UNK 0.0660 16 H6 2.1570 2.3815 -2.4287 H 1 UNK 0.0660 @BOND 1 9 8 1 2 8 3 1 3 3 4 ar 4 3 2 ar 5 1 2 1 6 4 5 ar 7 2 7 ar 8 5 6 ar 9 7 6 ar 10 4 10 1 11 5 11 1 12 6 12 1 13 7 13 1 14 9 14 1 15 9 15 1 16 9 16 1 @MOLECULE FDBF00881 16 16 0 0 0 SMALL GASTEIGER @ATOM 1 Br 4.1330 3.1290 -0.1510 Br 1 UNK -0.0503 2 C 3.5440 1.3420 0.0840 C.ar 1 UNK 0.0181 3 C1 2.2250 0.9730 -0.1830 C.ar 1 UNK -0.0443 4 C2 1.8460 -0.3420 0.0040 C.ar 1 UNK -0.0189 5 C3 2.7350 -1.3030 0.4470 C.ar 1 UNK 0.1202 6 C4 4.0540 -0.9340 0.7140 C.ar 1 UNK -0.0189 7 C5 4.4580 0.3890 0.5320 C.ar 1 UNK -0.0443 8 O 2.3620 -2.6010 0.6320 O.3 1 UNK -0.4951 9 C6 2.5010 -3.4790 -0.4830 C.3 1 UNK 0.0788 10 H 1.5427 1.6723 -0.5153 H 1 UNK 0.0630 11 H1 0.8704 -0.6149 -0.1928 H 1 UNK 0.0654 12 H2 4.7303 -1.6393 1.0459 H 1 UNK 0.0654 13 H3 5.4335 0.6623 0.7290 H 1 UNK 0.0630 14 H4 2.1760 -4.4603 -0.2069 H 1 UNK 0.0660 15 H5 3.5274 -3.5145 -0.7832 H 1 UNK 0.0660 16 H6 1.9039 -3.1210 -1.2955 H 1 UNK 0.0660 @BOND 1 9 8 1 2 3 4 ar 3 3 2 ar 4 1 2 1 5 4 5 ar 6 2 7 ar 7 5 8 1 8 5 6 ar 9 7 6 ar 10 3 10 1 11 4 11 1 12 6 12 1 13 7 13 1 14 9 14 1 15 9 15 1 16 9 16 1 @MOLECULE FDBF00882 16 16 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.1470 -1.1390 -1.4010 O.2 1 UNK -0.2704 2 C 0.4430 -0.7390 -0.2790 C.2 1 UNK 0.2416 3 N -0.4510 -0.6460 0.7860 N.am 1 UNK -0.3253 4 Br 4.1330 3.1290 -0.1510 Br 1 UNK -0.0503 5 C1 3.5440 1.3420 0.0840 C.ar 1 UNK 0.0186 6 C2 2.2250 0.9730 -0.1830 C.ar 1 UNK -0.0356 7 C3 1.8460 -0.3420 0.0040 C.ar 1 UNK 0.0375 8 C4 2.7350 -1.3030 0.4470 C.ar 1 UNK -0.0496 9 C5 4.0540 -0.9340 0.7140 C.ar 1 UNK -0.0600 10 C6 4.4580 0.3890 0.5320 C.ar 1 UNK -0.0477 11 H -1.3950 -0.8954 0.6595 H 1 UNK 0.1453 12 H1 -0.1386 -0.3309 1.6649 H 1 UNK 0.1453 13 H2 1.5427 1.6723 -0.5153 H 1 UNK 0.0636 14 H3 2.4278 -2.2794 0.5784 H 1 UNK 0.0625 15 H4 4.7303 -1.6393 1.0459 H 1 UNK 0.0618 16 H5 5.4335 0.6623 0.7290 H 1 UNK 0.0629 @BOND 1 1 2 2 2 2 7 1 3 2 3 am 4 6 7 ar 5 6 5 ar 6 4 5 1 7 7 8 ar 8 5 10 ar 9 8 9 ar 10 10 9 ar 11 3 11 1 12 3 12 1 13 6 13 1 14 8 14 1 15 9 15 1 16 10 16 1 @MOLECULE FDBF00883 20 20 0 0 0 SMALL GASTEIGER @ATOM 1 Br 4.1330 3.1290 -0.1510 Br 1 UNK -0.0465 2 C 3.5440 1.3420 0.0840 C.ar 1 UNK 0.0597 3 C1 2.2250 0.9730 -0.1830 C.ar 1 UNK 0.1375 4 C2 1.8460 -0.3420 0.0040 C.ar 1 UNK 0.0229 5 C3 2.7350 -1.3030 0.4470 C.ar 1 UNK 0.1236 6 C4 4.0540 -0.9340 0.7140 C.ar 1 UNK -0.0187 7 C5 4.4580 0.3890 0.5320 C.ar 1 UNK -0.0408 8 O 2.3620 -2.6010 0.6320 O.3 1 UNK -0.4950 9 C6 2.5010 -3.4790 -0.4830 C.3 1 UNK 0.0788 10 O1 1.3230 1.8990 -0.6220 O.3 1 UNK -0.4939 11 C7 1.2120 2.0740 -2.0320 C.3 1 UNK 0.0788 12 H 0.8704 -0.6149 -0.1928 H 1 UNK 0.0691 13 H1 4.7303 -1.6393 1.0459 H 1 UNK 0.0654 14 H2 5.4335 0.6623 0.7290 H 1 UNK 0.0631 15 H3 2.1760 -4.4603 -0.2069 H 1 UNK 0.0660 16 H4 3.5274 -3.5145 -0.7832 H 1 UNK 0.0660 17 H5 1.9039 -3.1210 -1.2955 H 1 UNK 0.0660 18 H6 0.4765 2.8223 -2.2417 H 1 UNK 0.0660 19 H7 0.9192 1.1495 -2.4842 H 1 UNK 0.0660 20 H8 2.1570 2.3815 -2.4287 H 1 UNK 0.0660 @BOND 1 11 10 1 2 10 3 1 3 9 8 1 4 3 4 ar 5 3 2 ar 6 1 2 1 7 4 5 ar 8 2 7 ar 9 5 8 1 10 5 6 ar 11 7 6 ar 12 4 12 1 13 6 13 1 14 7 14 1 15 9 15 1 16 9 16 1 17 9 17 1 18 11 18 1 19 11 19 1 20 11 20 1 @MOLECULE FDBF00884 19 19 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.8310 -1.0160 0.6760 C.3 1 UNK 0.0004 2 O 0.1470 -1.1390 -1.4010 O.2 1 UNK -0.2702 3 C1 0.4430 -0.7390 -0.2790 C.2 1 UNK 0.2439 4 N -0.4510 -0.6460 0.7860 N.am 1 UNK -0.3144 5 Br 4.1330 3.1290 -0.1510 Br 1 UNK -0.0503 6 C2 3.5440 1.3420 0.0840 C.ar 1 UNK 0.0186 7 C3 2.2250 0.9730 -0.1830 C.ar 1 UNK -0.0356 8 C4 1.8460 -0.3420 0.0040 C.ar 1 UNK 0.0377 9 C5 2.7350 -1.3030 0.4470 C.ar 1 UNK -0.0496 10 C6 4.0540 -0.9340 0.7140 C.ar 1 UNK -0.0600 11 C7 4.4580 0.3890 0.5320 C.ar 1 UNK -0.0477 12 H -2.3181 -0.8600 1.6159 H 1 UNK 0.0426 13 H1 -1.9029 -2.0484 0.4040 H 1 UNK 0.0426 14 H2 -2.3025 -0.4159 -0.0740 H 1 UNK 0.0426 15 H3 -0.1203 -0.3118 1.6510 H 1 UNK 0.1487 16 H4 1.5427 1.6723 -0.5153 H 1 UNK 0.0636 17 H5 2.4278 -2.2794 0.5784 H 1 UNK 0.0625 18 H6 4.7303 -1.6393 1.0459 H 1 UNK 0.0618 19 H7 5.4335 0.6623 0.7290 H 1 UNK 0.0629 @BOND 1 2 3 2 2 3 8 1 3 3 4 am 4 7 8 ar 5 7 6 ar 6 5 6 1 7 8 9 ar 8 6 11 ar 9 9 10 ar 10 11 10 ar 11 1 4 1 12 1 12 1 13 1 13 1 14 1 14 1 15 4 15 1 16 7 16 1 17 9 17 1 18 10 18 1 19 11 19 1 @MOLECULE FDBF00885 20 20 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.1470 -1.1390 -1.4010 O.2 1 UNK -0.2703 2 C 0.4430 -0.7390 -0.2790 C.2 1 UNK 0.2451 3 N -0.4510 -0.6460 0.7860 N.am 1 UNK -0.3252 4 Br 4.1330 3.1290 -0.1510 Br 1 UNK -0.0465 5 C1 3.5440 1.3420 0.0840 C.ar 1 UNK 0.0602 6 C2 2.2250 0.9730 -0.1830 C.ar 1 UNK 0.1461 7 C3 1.8460 -0.3420 0.0040 C.ar 1 UNK 0.0791 8 C4 2.7350 -1.3030 0.4470 C.ar 1 UNK -0.0460 9 C5 4.0540 -0.9340 0.7140 C.ar 1 UNK -0.0598 10 C6 4.4580 0.3890 0.5320 C.ar 1 UNK -0.0442 11 O1 1.3230 1.8990 -0.6220 O.3 1 UNK -0.4932 12 C7 1.2120 2.0740 -2.0320 C.3 1 UNK 0.0789 13 H -1.3950 -0.8954 0.6595 H 1 UNK 0.1453 14 H1 -0.1386 -0.3309 1.6649 H 1 UNK 0.1453 15 H2 2.4278 -2.2794 0.5784 H 1 UNK 0.0626 16 H3 4.7303 -1.6393 1.0459 H 1 UNK 0.0618 17 H4 5.4335 0.6623 0.7290 H 1 UNK 0.0630 18 H5 0.4765 2.8223 -2.2417 H 1 UNK 0.0660 19 H6 0.9192 1.1495 -2.4842 H 1 UNK 0.0660 20 H7 2.1570 2.3815 -2.4287 H 1 UNK 0.0660 @BOND 1 12 11 1 2 1 2 2 3 11 6 1 4 2 7 1 5 2 3 am 6 6 7 ar 7 6 5 ar 8 4 5 1 9 7 8 ar 10 5 10 ar 11 8 9 ar 12 10 9 ar 13 3 13 1 14 3 14 1 15 8 15 1 16 9 16 1 17 10 17 1 18 12 18 1 19 12 19 1 20 12 20 1 @MOLECULE FDBF00886 20 20 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.1470 -1.1390 -1.4010 O.2 1 UNK -0.2703 2 C 0.4430 -0.7390 -0.2790 C.2 1 UNK 0.2451 3 N -0.4510 -0.6460 0.7860 N.am 1 UNK -0.3252 4 Br 4.1330 3.1290 -0.1510 Br 1 UNK -0.0503 5 C1 3.5440 1.3420 0.0840 C.ar 1 UNK 0.0188 6 C2 2.2250 0.9730 -0.1830 C.ar 1 UNK -0.0321 7 C3 1.8460 -0.3420 0.0040 C.ar 1 UNK 0.0791 8 C4 2.7350 -1.3030 0.4470 C.ar 1 UNK 0.1322 9 C5 4.0540 -0.9340 0.7140 C.ar 1 UNK -0.0182 10 C6 4.4580 0.3890 0.5320 C.ar 1 UNK -0.0443 11 O1 2.3620 -2.6010 0.6320 O.3 1 UNK -0.4944 12 C7 2.5010 -3.4790 -0.4830 C.3 1 UNK 0.0788 13 H -1.3950 -0.8954 0.6595 H 1 UNK 0.1453 14 H1 -0.1386 -0.3309 1.6649 H 1 UNK 0.1453 15 H2 1.5427 1.6723 -0.5153 H 1 UNK 0.0637 16 H3 4.7303 -1.6393 1.0459 H 1 UNK 0.0655 17 H4 5.4335 0.6623 0.7290 H 1 UNK 0.0630 18 H5 2.1760 -4.4603 -0.2069 H 1 UNK 0.0660 19 H6 3.5274 -3.5145 -0.7832 H 1 UNK 0.0660 20 H7 1.9039 -3.1210 -1.2955 H 1 UNK 0.0660 @BOND 1 1 2 2 2 12 11 1 3 2 7 1 4 2 3 am 5 6 7 ar 6 6 5 ar 7 4 5 1 8 7 8 ar 9 5 10 ar 10 8 11 1 11 8 9 ar 12 10 9 ar 13 3 13 1 14 3 14 1 15 6 15 1 16 9 16 1 17 10 17 1 18 12 18 1 19 12 19 1 20 12 20 1 @MOLECULE FDBF00887 23 23 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.8310 -1.0160 0.6760 C.3 1 UNK 0.0004 2 O 0.1470 -1.1390 -1.4010 O.2 1 UNK -0.2701 3 C1 0.4430 -0.7390 -0.2790 C.2 1 UNK 0.2474 4 N -0.4510 -0.6460 0.7860 N.am 1 UNK -0.3143 5 Br 4.1330 3.1290 -0.1510 Br 1 UNK -0.0503 6 C2 3.5440 1.3420 0.0840 C.ar 1 UNK 0.0188 7 C3 2.2250 0.9730 -0.1830 C.ar 1 UNK -0.0321 8 C4 1.8460 -0.3420 0.0040 C.ar 1 UNK 0.0793 9 C5 2.7350 -1.3030 0.4470 C.ar 1 UNK 0.1322 10 C6 4.0540 -0.9340 0.7140 C.ar 1 UNK -0.0182 11 C7 4.4580 0.3890 0.5320 C.ar 1 UNK -0.0443 12 O1 2.3620 -2.6010 0.6320 O.3 1 UNK -0.4944 13 C8 2.5010 -3.4790 -0.4830 C.3 1 UNK 0.0788 14 H -2.3181 -0.8600 1.6159 H 1 UNK 0.0426 15 H1 -1.9029 -2.0484 0.4040 H 1 UNK 0.0426 16 H2 -2.3025 -0.4159 -0.0740 H 1 UNK 0.0426 17 H3 -0.1203 -0.3118 1.6510 H 1 UNK 0.1487 18 H4 1.5427 1.6723 -0.5153 H 1 UNK 0.0637 19 H5 4.7303 -1.6393 1.0459 H 1 UNK 0.0655 20 H6 5.4335 0.6623 0.7290 H 1 UNK 0.0630 21 H7 2.1760 -4.4603 -0.2069 H 1 UNK 0.0660 22 H8 3.5274 -3.5145 -0.7832 H 1 UNK 0.0660 23 H9 1.9039 -3.1210 -1.2955 H 1 UNK 0.0660 @BOND 1 2 3 2 2 13 12 1 3 3 8 1 4 3 4 am 5 7 8 ar 6 7 6 ar 7 5 6 1 8 8 9 ar 9 6 11 ar 10 9 12 1 11 9 10 ar 12 11 10 ar 13 1 4 1 14 1 14 1 15 1 15 1 16 1 16 1 17 4 17 1 18 7 18 1 19 10 19 1 20 11 20 1 21 13 21 1 22 13 22 1 23 13 23 1 @MOLECULE FDBF00888 32 33 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.8310 -1.0160 0.6760 C.3 1 UNK 0.0548 2 N -4.1230 -0.1280 0.2150 N.4 1 UNK 0.2303 3 C1 -2.6850 0.1700 0.2460 C.3 1 UNK -0.0066 4 C2 -2.6010 1.3230 1.2490 C.3 1 UNK -0.0035 5 C3 -3.9780 1.9790 1.2250 C.3 1 UNK -0.0074 6 C4 -4.7800 1.1820 0.2100 C.3 1 UNK -0.0332 7 O 0.1470 -1.1390 -1.4010 O.2 1 UNK -0.2702 8 C5 0.4430 -0.7390 -0.2790 C.2 1 UNK 0.2443 9 N1 -0.4510 -0.6460 0.7860 N.am 1 UNK -0.3060 10 Br 4.1330 3.1290 -0.1510 Br 1 UNK -0.0503 11 C6 3.5440 1.3420 0.0840 C.ar 1 UNK 0.0186 12 C7 2.2250 0.9730 -0.1830 C.ar 1 UNK -0.0356 13 C8 1.8460 -0.3420 0.0040 C.ar 1 UNK 0.0377 14 C9 2.7350 -1.3030 0.4470 C.ar 1 UNK -0.0496 15 C10 4.0540 -0.9340 0.7140 C.ar 1 UNK -0.0600 16 C11 4.4580 0.3890 0.5320 C.ar 1 UNK -0.0477 17 H -1.9266 -1.7966 -0.0495 H 1 UNK 0.0518 18 H1 -2.1706 -1.3492 1.6344 H 1 UNK 0.0518 19 H2 -4.3626 -0.6528 -0.6262 H 1 UNK 0.2017 20 H3 -4.4136 -0.7001 1.0079 H 1 UNK 0.2017 21 H4 -2.3006 0.4111 -0.7230 H 1 UNK 0.0866 22 H5 -1.8474 2.0227 0.9534 H 1 UNK 0.0322 23 H6 -2.3392 0.9812 2.2285 H 1 UNK 0.0322 24 H7 -4.4360 1.9259 2.1906 H 1 UNK 0.0319 25 H8 -3.9231 3.0159 0.9667 H 1 UNK 0.0319 26 H9 -5.8036 1.0986 0.5104 H 1 UNK 0.0814 27 H10 -4.7999 1.6368 -0.7583 H 1 UNK 0.0814 28 H11 -0.1203 -0.3118 1.6510 H 1 UNK 0.1492 29 H12 1.5427 1.6723 -0.5153 H 1 UNK 0.0636 30 H13 2.4278 -2.2794 0.5784 H 1 UNK 0.0625 31 H14 4.7303 -1.6393 1.0459 H 1 UNK 0.0618 32 H15 5.4335 0.6623 0.7290 H 1 UNK 0.0629 @BOND 1 7 8 2 2 8 13 1 3 8 9 am 4 12 13 ar 5 12 11 ar 6 10 11 1 7 13 14 ar 8 11 16 ar 9 6 2 1 10 6 5 1 11 2 3 1 12 3 1 1 13 3 4 1 14 14 15 ar 15 16 15 ar 16 1 9 1 17 5 4 1 18 1 17 1 19 1 18 1 20 2 19 1 21 2 20 1 22 3 21 1 23 4 22 1 24 4 23 1 25 5 24 1 26 5 25 1 27 6 26 1 28 6 27 1 29 9 28 1 30 12 29 1 31 14 30 1 32 15 31 1 33 16 32 1 @MOLECULE FDBF00889 23 23 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.8310 -1.0160 0.6760 C.3 1 UNK 0.0004 2 O 0.1470 -1.1390 -1.4010 O.2 1 UNK -0.2701 3 C1 0.4430 -0.7390 -0.2790 C.2 1 UNK 0.2474 4 N -0.4510 -0.6460 0.7860 N.am 1 UNK -0.3143 5 Br 4.1330 3.1290 -0.1510 Br 1 UNK -0.0465 6 C2 3.5440 1.3420 0.0840 C.ar 1 UNK 0.0602 7 C3 2.2250 0.9730 -0.1830 C.ar 1 UNK 0.1461 8 C4 1.8460 -0.3420 0.0040 C.ar 1 UNK 0.0793 9 C5 2.7350 -1.3030 0.4470 C.ar 1 UNK -0.0460 10 C6 4.0540 -0.9340 0.7140 C.ar 1 UNK -0.0598 11 C7 4.4580 0.3890 0.5320 C.ar 1 UNK -0.0442 12 O1 1.3230 1.8990 -0.6220 O.3 1 UNK -0.4932 13 C8 1.2120 2.0740 -2.0320 C.3 1 UNK 0.0789 14 H -2.3181 -0.8600 1.6159 H 1 UNK 0.0426 15 H1 -1.9029 -2.0484 0.4040 H 1 UNK 0.0426 16 H2 -2.3025 -0.4159 -0.0740 H 1 UNK 0.0426 17 H3 -0.1203 -0.3118 1.6510 H 1 UNK 0.1487 18 H4 2.4278 -2.2794 0.5784 H 1 UNK 0.0626 19 H5 4.7303 -1.6393 1.0459 H 1 UNK 0.0618 20 H6 5.4335 0.6623 0.7290 H 1 UNK 0.0630 21 H7 0.4765 2.8223 -2.2417 H 1 UNK 0.0660 22 H8 0.9192 1.1495 -2.4842 H 1 UNK 0.0660 23 H9 2.1570 2.3815 -2.4287 H 1 UNK 0.0660 @BOND 1 13 12 1 2 2 3 2 3 12 7 1 4 3 8 1 5 3 4 am 6 7 8 ar 7 7 6 ar 8 5 6 1 9 8 9 ar 10 6 11 ar 11 9 10 ar 12 11 10 ar 13 1 4 1 14 1 14 1 15 1 15 1 16 1 16 1 17 4 17 1 18 9 18 1 19 10 19 1 20 11 20 1 21 13 21 1 22 13 22 1 23 13 23 1 @MOLECULE FDBF00890 27 27 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.8310 -1.0160 0.6760 C.3 1 UNK 0.0004 2 O 0.1470 -1.1390 -1.4010 O.2 1 UNK -0.2700 3 C1 0.4430 -0.7390 -0.2790 C.2 1 UNK 0.2510 4 N -0.4510 -0.6460 0.7860 N.am 1 UNK -0.3142 5 Br 4.1330 3.1290 -0.1510 Br 1 UNK -0.0465 6 C2 3.5440 1.3420 0.0840 C.ar 1 UNK 0.0604 7 C3 2.2250 0.9730 -0.1830 C.ar 1 UNK 0.1496 8 C4 1.8460 -0.3420 0.0040 C.ar 1 UNK 0.1208 9 C5 2.7350 -1.3030 0.4470 C.ar 1 UNK 0.1358 10 C6 4.0540 -0.9340 0.7140 C.ar 1 UNK -0.0179 11 C7 4.4580 0.3890 0.5320 C.ar 1 UNK -0.0407 12 O1 2.3620 -2.6010 0.6320 O.3 1 UNK -0.4942 13 C8 2.5010 -3.4790 -0.4830 C.3 1 UNK 0.0788 14 O2 1.3230 1.8990 -0.6220 O.3 1 UNK -0.4931 15 C9 1.2120 2.0740 -2.0320 C.3 1 UNK 0.0789 16 H -2.3181 -0.8600 1.6159 H 1 UNK 0.0426 17 H1 -1.9029 -2.0484 0.4040 H 1 UNK 0.0426 18 H2 -2.3025 -0.4159 -0.0740 H 1 UNK 0.0426 19 H3 -0.1203 -0.3118 1.6510 H 1 UNK 0.1487 20 H4 4.7303 -1.6393 1.0459 H 1 UNK 0.0655 21 H5 5.4335 0.6623 0.7290 H 1 UNK 0.0631 22 H6 2.1760 -4.4603 -0.2069 H 1 UNK 0.0660 23 H7 3.5274 -3.5145 -0.7832 H 1 UNK 0.0660 24 H8 1.9039 -3.1210 -1.2955 H 1 UNK 0.0660 25 H9 0.4765 2.8223 -2.2417 H 1 UNK 0.0660 26 H10 0.9192 1.1495 -2.4842 H 1 UNK 0.0660 27 H11 2.1570 2.3815 -2.4287 H 1 UNK 0.0660 @BOND 1 15 14 1 2 2 3 2 3 14 7 1 4 13 12 1 5 3 8 1 6 3 4 am 7 7 8 ar 8 7 6 ar 9 5 6 1 10 8 9 ar 11 6 11 ar 12 9 12 1 13 9 10 ar 14 11 10 ar 15 1 4 1 16 1 16 1 17 1 17 1 18 1 18 1 19 4 19 1 20 10 20 1 21 11 21 1 22 13 22 1 23 13 23 1 24 13 24 1 25 15 25 1 26 15 26 1 27 15 27 1 @MOLECULE FDBF00891 21 21 0 0 0 SMALL GASTEIGER @ATOM 1 C 7.8870 -10.9530 -0.5800 C.3 1 UNK -0.0579 2 C1 9.3710 -9.4290 0.8050 C.3 1 UNK 0.0878 3 C2 9.1280 -10.8770 0.3310 C.3 1 UNK 0.0081 4 C3 10.3580 -11.3610 -0.4640 C.3 1 UNK 0.0528 5 O 11.5420 -11.3060 0.3450 O.3 1 UNK -0.3768 6 C4 11.8390 -9.9580 0.7390 C.3 1 UNK 0.0760 7 C5 10.6940 -9.3770 1.5940 C.3 1 UNK 0.1045 8 O1 10.9890 -8.0280 1.9700 O.3 1 UNK -0.3869 9 O2 8.3050 -8.9980 1.6550 O.3 1 UNK -0.3888 10 H 7.7380 -11.9643 -0.8961 H 1 UNK 0.0234 11 H1 8.0349 -10.3296 -1.4370 H 1 UNK 0.0234 12 H2 7.0266 -10.6179 -0.0394 H 1 UNK 0.0234 13 H3 9.4186 -8.7849 -0.0481 H 1 UNK 0.0623 14 H4 8.9671 -11.4951 1.1895 H 1 UNK 0.0346 15 H5 10.4898 -10.7349 -1.3217 H 1 UNK 0.0563 16 H6 10.1948 -12.3749 -0.7643 H 1 UNK 0.0563 17 H7 11.9648 -9.3555 -0.1363 H 1 UNK 0.0586 18 H8 12.7373 -9.9587 1.3204 H 1 UNK 0.0586 19 H9 10.5945 -9.9653 2.4822 H 1 UNK 0.0642 20 H10 11.0819 -7.4831 1.1729 H 1 UNK 0.2100 21 H11 8.2557 -9.5778 2.4311 H 1 UNK 0.2099 @BOND 1 1 3 1 2 4 3 1 3 4 5 1 4 3 2 1 5 5 6 1 6 6 7 1 7 2 7 1 8 2 9 1 9 7 8 1 10 1 10 1 11 1 11 1 12 1 12 1 13 2 13 1 14 3 14 1 15 4 15 1 16 4 16 1 17 6 17 1 18 6 18 1 19 7 19 1 20 8 20 1 21 9 21 1 @MOLECULE FDBF00892 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.1240 -11.3380 0.1390 C.3 1 UNK -0.0273 2 C1 3.7510 -10.1080 -0.7120 C.3 1 UNK -0.0629 3 C2 6.6020 -10.7750 0.2510 C.3 1 UNK 0.0743 4 C3 5.5300 -11.8340 -0.2480 C.3 1 UNK 0.0818 5 O 6.3050 -11.9760 0.9120 O.3 1 UNK -0.3718 6 H 3.4123 -12.1182 -0.0334 H 1 UNK 0.0288 7 H1 4.1179 -11.0663 1.1739 H 1 UNK 0.0288 8 H2 3.7561 -10.3761 -1.7478 H 1 UNK 0.0231 9 H3 4.4630 -9.3275 -0.5421 H 1 UNK 0.0231 10 H4 2.7750 -9.7665 -0.4368 H 1 UNK 0.0231 11 H5 6.2932 -9.8354 0.6594 H 1 UNK 0.0586 12 H6 7.4725 -10.2973 -0.1477 H 1 UNK 0.0586 13 H7 5.3294 -12.3990 -1.1343 H 1 UNK 0.0619 @BOND 1 2 1 1 2 4 1 1 3 4 3 1 4 4 5 1 5 3 5 1 6 1 6 1 7 1 7 1 8 2 8 1 9 2 9 1 10 2 10 1 11 3 11 1 12 3 12 1 13 4 13 1 @MOLECULE FDBF00893 21 21 0 0 0 SMALL GASTEIGER @ATOM 1 C 12.1160 -9.0690 -0.4910 C.3 1 UNK -0.0362 2 C1 9.3710 -9.4290 0.8050 C.3 1 UNK 0.0856 3 C2 9.1280 -10.8770 0.3310 C.3 1 UNK -0.0008 4 C3 10.3580 -11.3610 -0.4640 C.3 1 UNK 0.0505 5 O 11.5420 -11.3060 0.3450 O.3 1 UNK -0.3741 6 C4 11.8390 -9.9580 0.7390 C.3 1 UNK 0.0841 7 C5 10.6940 -9.3770 1.5940 C.3 1 UNK 0.1068 8 O1 10.9890 -8.0280 1.9700 O.3 1 UNK -0.3867 9 O2 8.3050 -8.9980 1.6550 O.3 1 UNK -0.3891 10 H 12.9125 -9.4934 -1.0657 H 1 UNK 0.0255 11 H1 12.3936 -8.0879 -0.1667 H 1 UNK 0.0255 12 H2 11.2339 -9.0091 -1.0937 H 1 UNK 0.0255 13 H3 9.4186 -8.7849 -0.0481 H 1 UNK 0.0621 14 H4 8.9775 -11.5113 1.1795 H 1 UNK 0.0313 15 H5 8.2593 -10.9111 -0.2928 H 1 UNK 0.0313 16 H6 10.4898 -10.7349 -1.3217 H 1 UNK 0.0561 17 H7 10.1948 -12.3749 -0.7643 H 1 UNK 0.0561 18 H8 12.7268 -9.9739 1.3360 H 1 UNK 0.0620 19 H9 10.5945 -9.9653 2.4822 H 1 UNK 0.0645 20 H10 11.0819 -7.4831 1.1729 H 1 UNK 0.2100 21 H11 8.2557 -9.5778 2.4311 H 1 UNK 0.2099 @BOND 1 1 6 1 2 4 3 1 3 4 5 1 4 3 2 1 5 5 6 1 6 6 7 1 7 2 7 1 8 2 9 1 9 7 8 1 10 1 10 1 11 1 11 1 12 1 12 1 13 2 13 1 14 3 14 1 15 3 15 1 16 4 16 1 17 4 17 1 18 6 18 1 19 7 19 1 20 8 20 1 21 9 21 1 @MOLECULE FDBF00894 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C 7.8870 -10.9530 -0.5800 C.3 1 UNK -0.0365 2 C1 6.6020 -10.7750 0.2510 C.3 1 UNK 0.0793 3 C2 5.5300 -11.8340 -0.2480 C.3 1 UNK 0.0740 4 O 6.3050 -11.9760 0.9120 O.3 1 UNK -0.3720 5 H 8.1149 -10.0376 -1.0849 H 1 UNK 0.0255 6 H1 7.7411 -11.7308 -1.3002 H 1 UNK 0.0255 7 H2 8.6974 -11.2143 0.0679 H 1 UNK 0.0255 8 H3 6.6357 -9.7335 0.4941 H 1 UNK 0.0616 9 H4 5.7197 -12.4394 -1.1096 H 1 UNK 0.0586 10 H5 4.4894 -11.8341 -0.4970 H 1 UNK 0.0586 @BOND 1 1 2 1 2 3 2 1 3 3 4 1 4 2 4 1 5 1 5 1 6 1 6 1 7 1 7 1 8 2 8 1 9 3 9 1 10 3 10 1 @MOLECULE FDBF00895 14 13 0 0 0 SMALL GASTEIGER @ATOM 1 C 12.1160 -9.0690 -0.4910 C.3 1 UNK -0.0437 2 C1 13.5010 -8.5010 -0.3970 C.2 1 UNK -0.0740 3 C2 14.4670 -8.9310 -1.2150 C.2 1 UNK -0.0406 4 C3 15.8650 -8.4690 -1.2400 C.2 1 UNK 0.0645 5 O 16.2740 -7.5320 -0.3730 O.co2 1 UNK -0.5452 6 O1 16.6150 -8.9630 -2.0670 O.co2 1 UNK -0.5452 7 C4 13.7190 -7.4440 0.6490 C.3 1 UNK -0.0437 8 H 12.0848 -9.8066 -1.2655 H 1 UNK 0.0274 9 H1 11.4236 -8.2851 -0.7169 H 1 UNK 0.0274 10 H2 11.8516 -9.5205 0.4423 H 1 UNK 0.0274 11 H3 14.2068 -9.6600 -1.8976 H 1 UNK 0.0635 12 H4 14.7378 -7.1183 0.6200 H 1 UNK 0.0274 13 H5 13.5012 -7.8483 1.6154 H 1 UNK 0.0274 14 H6 13.0732 -6.6129 0.4562 H 1 UNK 0.0274 @BOND 1 6 4 ar 2 4 3 1 3 4 5 ar 4 3 2 2 5 1 2 1 6 2 7 1 7 1 8 1 8 1 9 1 9 1 10 1 10 3 11 1 11 7 12 1 12 7 13 1 13 7 14 1 @MOLECULE FDBF00896 15 14 0 0 0 SMALL GASTEIGER @ATOM 1 C 17.6640 -7.2020 -0.5170 C.3 1 UNK 0.0820 2 C1 13.5010 -8.5010 -0.3970 C.2 1 UNK -0.0804 3 C2 14.4670 -8.9310 -1.2150 C.2 1 UNK 0.0183 4 C3 15.8650 -8.4690 -1.2400 C.2 1 UNK 0.3314 5 O 16.2740 -7.5320 -0.3730 O.3 1 UNK -0.4649 6 O1 16.6150 -8.9630 -2.0670 O.2 1 UNK -0.2456 7 C4 13.7190 -7.4440 0.6490 C.3 1 UNK -0.0463 8 H 17.9287 -6.4524 0.1992 H 1 UNK 0.0661 9 H1 17.8419 -6.8305 -1.5045 H 1 UNK 0.0661 10 H2 18.2572 -8.0773 -0.3530 H 1 UNK 0.0661 11 H3 12.5600 -8.9149 -0.4882 H 1 UNK 0.0571 12 H4 14.2068 -9.6600 -1.8976 H 1 UNK 0.0685 13 H5 14.7374 -7.1170 0.6188 H 1 UNK 0.0272 14 H6 13.5029 -7.8488 1.6156 H 1 UNK 0.0272 15 H7 13.0719 -6.6137 0.4573 H 1 UNK 0.0272 @BOND 1 6 4 2 2 4 3 1 3 4 5 1 4 3 2 2 5 1 5 1 6 2 7 1 7 1 8 1 8 1 9 1 9 1 10 1 10 2 11 1 11 3 12 1 12 7 13 1 13 7 14 1 14 7 15 1 @MOLECULE FDBF00897 24 24 0 0 0 SMALL GASTEIGER @ATOM 1 C 12.1160 -9.0690 -0.4910 C.3 1 UNK -0.0362 2 C1 7.8870 -10.9530 -0.5800 C.3 1 UNK -0.0579 3 C2 9.3710 -9.4290 0.8050 C.3 1 UNK 0.0881 4 C3 9.1280 -10.8770 0.3310 C.3 1 UNK 0.0082 5 C4 10.3580 -11.3610 -0.4640 C.3 1 UNK 0.0531 6 O 11.5420 -11.3060 0.3450 O.3 1 UNK -0.3738 7 C5 11.8390 -9.9580 0.7390 C.3 1 UNK 0.0841 8 C6 10.6940 -9.3770 1.5940 C.3 1 UNK 0.1071 9 O1 10.9890 -8.0280 1.9700 O.3 1 UNK -0.3867 10 O2 8.3050 -8.9980 1.6550 O.3 1 UNK -0.3888 11 H 12.9125 -9.4934 -1.0657 H 1 UNK 0.0255 12 H1 12.3936 -8.0879 -0.1667 H 1 UNK 0.0255 13 H2 11.2339 -9.0091 -1.0937 H 1 UNK 0.0255 14 H3 7.7380 -11.9643 -0.8961 H 1 UNK 0.0234 15 H4 8.0349 -10.3296 -1.4370 H 1 UNK 0.0234 16 H5 7.0266 -10.6179 -0.0394 H 1 UNK 0.0234 17 H6 9.4186 -8.7849 -0.0481 H 1 UNK 0.0623 18 H7 8.9671 -11.4951 1.1895 H 1 UNK 0.0346 19 H8 10.4898 -10.7349 -1.3217 H 1 UNK 0.0563 20 H9 10.1948 -12.3749 -0.7643 H 1 UNK 0.0563 21 H10 12.7268 -9.9739 1.3360 H 1 UNK 0.0620 22 H11 10.5945 -9.9653 2.4822 H 1 UNK 0.0645 23 H12 11.0819 -7.4831 1.1729 H 1 UNK 0.2100 24 H13 8.2557 -9.5778 2.4311 H 1 UNK 0.2099 @BOND 1 2 4 1 2 1 7 1 3 5 4 1 4 5 6 1 5 4 3 1 6 6 7 1 7 7 8 1 8 3 8 1 9 3 10 1 10 8 9 1 11 1 11 1 12 1 12 1 13 1 13 1 14 2 14 1 15 2 15 1 16 2 16 1 17 3 17 1 18 4 18 1 19 5 19 1 20 5 20 1 21 7 21 1 22 8 22 1 23 9 23 1 24 10 24 1 @MOLECULE FDBF00898 16 16 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.1240 -11.3380 0.1390 C.3 1 UNK -0.0270 2 C1 3.7510 -10.1080 -0.7120 C.3 1 UNK -0.0628 3 C2 7.8870 -10.9530 -0.5800 C.3 1 UNK -0.0362 4 C3 6.6020 -10.7750 0.2510 C.3 1 UNK 0.0824 5 C4 5.5300 -11.8340 -0.2480 C.3 1 UNK 0.0847 6 O 6.3050 -11.9760 0.9120 O.3 1 UNK -0.3685 7 H 3.4123 -12.1182 -0.0334 H 1 UNK 0.0288 8 H1 4.1179 -11.0663 1.1739 H 1 UNK 0.0288 9 H2 3.7561 -10.3761 -1.7478 H 1 UNK 0.0231 10 H3 4.4630 -9.3275 -0.5421 H 1 UNK 0.0231 11 H4 2.7750 -9.7665 -0.4368 H 1 UNK 0.0231 12 H5 8.1149 -10.0376 -1.0849 H 1 UNK 0.0255 13 H6 7.7411 -11.7308 -1.3002 H 1 UNK 0.0255 14 H7 8.6974 -11.2143 0.0679 H 1 UNK 0.0255 15 H8 6.6357 -9.7335 0.4941 H 1 UNK 0.0619 16 H9 5.3294 -12.3990 -1.1343 H 1 UNK 0.0622 @BOND 1 2 1 1 2 3 4 1 3 5 1 1 4 5 4 1 5 5 6 1 6 4 6 1 7 1 7 1 8 1 8 1 9 2 9 1 10 2 10 1 11 2 11 1 12 3 12 1 13 3 13 1 14 3 14 1 15 4 15 1 16 5 16 1 @MOLECULE FDBF00899 18 17 0 0 0 SMALL GASTEIGER @ATOM 1 C 12.1160 -9.0690 -0.4910 C.3 1 UNK -0.0435 2 C1 17.6640 -7.2020 -0.5170 C.3 1 UNK 0.0820 3 C2 13.5010 -8.5010 -0.3970 C.2 1 UNK -0.0690 4 C3 14.4670 -8.9310 -1.2150 C.2 1 UNK 0.0212 5 C4 15.8650 -8.4690 -1.2400 C.2 1 UNK 0.3316 6 O 16.2740 -7.5320 -0.3730 O.3 1 UNK -0.4649 7 O1 16.6150 -8.9630 -2.0670 O.2 1 UNK -0.2456 8 C5 13.7190 -7.4440 0.6490 C.3 1 UNK -0.0435 9 H 12.0848 -9.8066 -1.2655 H 1 UNK 0.0274 10 H1 11.4236 -8.2851 -0.7169 H 1 UNK 0.0274 11 H2 11.8516 -9.5205 0.4423 H 1 UNK 0.0274 12 H3 17.9287 -6.4524 0.1992 H 1 UNK 0.0661 13 H4 17.8419 -6.8305 -1.5045 H 1 UNK 0.0661 14 H5 18.2572 -8.0773 -0.3530 H 1 UNK 0.0661 15 H6 14.2068 -9.6600 -1.8976 H 1 UNK 0.0688 16 H7 14.7378 -7.1183 0.6200 H 1 UNK 0.0274 17 H8 13.5012 -7.8483 1.6154 H 1 UNK 0.0274 18 H9 13.0732 -6.6129 0.4562 H 1 UNK 0.0274 @BOND 1 7 5 2 2 5 4 1 3 5 6 1 4 4 3 2 5 2 6 1 6 1 3 1 7 3 8 1 8 1 9 1 9 1 10 1 10 1 11 1 11 2 12 1 12 2 13 1 13 2 14 1 14 4 15 1 15 8 16 1 16 8 17 1 17 8 18 1 @MOLECULE FDBF00900 18 17 0 0 0 SMALL GASTEIGER @ATOM 1 C 18.5500 -8.3350 0.0360 C.3 1 UNK -0.0306 2 C1 17.6640 -7.2020 -0.5170 C.3 1 UNK 0.0900 3 C2 13.5010 -8.5010 -0.3970 C.2 1 UNK -0.0804 4 C3 14.4670 -8.9310 -1.2150 C.2 1 UNK 0.0183 5 C4 15.8650 -8.4690 -1.2400 C.2 1 UNK 0.3316 6 O 16.2740 -7.5320 -0.3730 O.3 1 UNK -0.4618 7 O1 16.6150 -8.9630 -2.0670 O.2 1 UNK -0.2456 8 C5 13.7190 -7.4440 0.6490 C.3 1 UNK -0.0463 9 H 19.5804 -8.0710 -0.0801 H 1 UNK 0.0262 10 H1 18.3506 -9.2384 -0.5016 H 1 UNK 0.0262 11 H2 18.3343 -8.4824 1.0736 H 1 UNK 0.0262 12 H3 17.8691 -6.3004 0.0215 H 1 UNK 0.0695 13 H4 17.8815 -7.0697 -1.5563 H 1 UNK 0.0695 14 H5 12.5600 -8.9149 -0.4882 H 1 UNK 0.0571 15 H6 14.2068 -9.6600 -1.8976 H 1 UNK 0.0685 16 H7 14.7374 -7.1170 0.6188 H 1 UNK 0.0272 17 H8 13.5029 -7.8488 1.6156 H 1 UNK 0.0272 18 H9 13.0719 -6.6137 0.4573 H 1 UNK 0.0272 @BOND 1 7 5 2 2 5 4 1 3 5 6 1 4 4 3 2 5 2 6 1 6 2 1 1 7 3 8 1 8 1 9 1 9 1 10 1 10 1 11 1 11 2 12 1 12 2 13 1 13 3 14 1 14 4 15 1 15 8 16 1 16 8 17 1 17 8 18 1 @MOLECULE FDBF00901 20 20 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.1240 -11.3380 0.1390 C.3 1 UNK 0.0104 2 C1 3.7510 -10.1080 -0.7120 C.3 1 UNK -0.0576 3 C2 6.6020 -10.7750 0.2510 C.3 1 UNK 0.0746 4 C3 5.5300 -11.8340 -0.2480 C.3 1 UNK 0.0869 5 O 6.3050 -11.9760 0.9120 O.3 1 UNK -0.3714 6 C4 3.1000 -12.4730 -0.0670 C.3 1 UNK 0.0574 7 C5 1.7120 -12.0340 0.4380 C.3 1 UNK -0.0386 8 O1 3.0200 -12.8340 -1.4490 O.3 1 UNK -0.3917 9 H 4.1163 -11.0520 1.1700 H 1 UNK 0.0349 10 H1 3.7539 -10.3767 -1.7477 H 1 UNK 0.0234 11 H2 4.4643 -9.3283 -0.5438 H 1 UNK 0.0234 12 H3 2.7759 -9.7652 -0.4352 H 1 UNK 0.0234 13 H4 6.2932 -9.8354 0.6594 H 1 UNK 0.0586 14 H5 7.4725 -10.2973 -0.1477 H 1 UNK 0.0586 15 H6 5.3294 -12.3990 -1.1343 H 1 UNK 0.0622 16 H7 3.4248 -13.3251 0.4927 H 1 UNK 0.0594 17 H8 1.3829 -11.1818 -0.1190 H 1 UNK 0.0255 18 H9 1.7739 -11.7798 1.4755 H 1 UNK 0.0255 19 H10 1.0153 -12.8356 0.3082 H 1 UNK 0.0255 20 H11 2.7262 -12.0682 -1.9667 H 1 UNK 0.2098 @BOND 1 8 6 1 2 2 1 1 3 4 1 1 4 4 3 1 5 4 5 1 6 6 1 1 7 6 7 1 8 3 5 1 9 1 9 1 10 2 10 1 11 2 11 1 12 2 12 1 13 3 13 1 14 3 14 1 15 4 15 1 16 6 16 1 17 7 17 1 18 7 18 1 19 7 19 1 20 8 20 1 @MOLECULE FDBF00902 23 23 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.1240 -11.3380 0.1390 C.3 1 UNK 0.0106 2 C1 3.7510 -10.1080 -0.7120 C.3 1 UNK -0.0576 3 C2 7.8870 -10.9530 -0.5800 C.3 1 UNK -0.0362 4 C3 6.6020 -10.7750 0.2510 C.3 1 UNK 0.0828 5 C4 5.5300 -11.8340 -0.2480 C.3 1 UNK 0.0898 6 O 6.3050 -11.9760 0.9120 O.3 1 UNK -0.3682 7 C5 3.1000 -12.4730 -0.0670 C.3 1 UNK 0.0574 8 C6 1.7120 -12.0340 0.4380 C.3 1 UNK -0.0386 9 O1 3.0200 -12.8340 -1.4490 O.3 1 UNK -0.3917 10 H 4.1163 -11.0520 1.1700 H 1 UNK 0.0349 11 H1 3.7539 -10.3767 -1.7477 H 1 UNK 0.0234 12 H2 4.4643 -9.3283 -0.5438 H 1 UNK 0.0234 13 H3 2.7759 -9.7652 -0.4352 H 1 UNK 0.0234 14 H4 8.1149 -10.0376 -1.0849 H 1 UNK 0.0255 15 H5 7.7411 -11.7308 -1.3002 H 1 UNK 0.0255 16 H6 8.6974 -11.2143 0.0679 H 1 UNK 0.0255 17 H7 6.6357 -9.7335 0.4941 H 1 UNK 0.0619 18 H8 5.3294 -12.3990 -1.1343 H 1 UNK 0.0625 19 H9 3.4248 -13.3251 0.4927 H 1 UNK 0.0594 20 H10 1.3829 -11.1818 -0.1190 H 1 UNK 0.0255 21 H11 1.7739 -11.7798 1.4755 H 1 UNK 0.0255 22 H12 1.0153 -12.8356 0.3082 H 1 UNK 0.0255 23 H13 2.7262 -12.0682 -1.9667 H 1 UNK 0.2098 @BOND 1 9 7 1 2 2 1 1 3 3 4 1 4 5 1 1 5 5 4 1 6 5 6 1 7 7 1 1 8 7 8 1 9 4 6 1 10 1 10 1 11 2 11 1 12 2 12 1 13 2 13 1 14 3 14 1 15 3 15 1 16 3 16 1 17 4 17 1 18 5 18 1 19 7 19 1 20 8 20 1 21 8 21 1 22 8 22 1 23 9 23 1 @MOLECULE FDBF00903 21 20 0 0 0 SMALL GASTEIGER @ATOM 1 C 12.1160 -9.0690 -0.4910 C.3 1 UNK -0.0435 2 C1 18.5500 -8.3350 0.0360 C.3 1 UNK -0.0306 3 C2 17.6640 -7.2020 -0.5170 C.3 1 UNK 0.0900 4 C3 13.5010 -8.5010 -0.3970 C.2 1 UNK -0.0690 5 C4 14.4670 -8.9310 -1.2150 C.2 1 UNK 0.0212 6 C5 15.8650 -8.4690 -1.2400 C.2 1 UNK 0.3319 7 O 16.2740 -7.5320 -0.3730 O.3 1 UNK -0.4618 8 O1 16.6150 -8.9630 -2.0670 O.2 1 UNK -0.2456 9 C6 13.7190 -7.4440 0.6490 C.3 1 UNK -0.0435 10 H 12.0848 -9.8066 -1.2655 H 1 UNK 0.0274 11 H1 11.4236 -8.2851 -0.7169 H 1 UNK 0.0274 12 H2 11.8516 -9.5205 0.4423 H 1 UNK 0.0274 13 H3 19.5804 -8.0710 -0.0801 H 1 UNK 0.0262 14 H4 18.3506 -9.2384 -0.5016 H 1 UNK 0.0262 15 H5 18.3343 -8.4824 1.0736 H 1 UNK 0.0262 16 H6 17.8691 -6.3004 0.0215 H 1 UNK 0.0695 17 H7 17.8815 -7.0697 -1.5563 H 1 UNK 0.0695 18 H8 14.2068 -9.6600 -1.8976 H 1 UNK 0.0688 19 H9 14.7378 -7.1183 0.6200 H 1 UNK 0.0274 20 H10 13.5012 -7.8483 1.6154 H 1 UNK 0.0274 21 H11 13.0732 -6.6129 0.4562 H 1 UNK 0.0274 @BOND 1 8 6 2 2 6 5 1 3 6 7 1 4 5 4 2 5 3 7 1 6 3 2 1 7 1 4 1 8 4 9 1 9 1 10 1 10 1 11 1 11 1 12 1 12 2 13 1 13 2 14 1 14 2 15 1 15 3 16 1 16 3 17 1 17 5 18 1 18 9 19 1 19 9 20 1 20 9 21 1 @MOLECULE FDBF00904 11 10 0 0 0 SMALL GASTEIGER @ATOM 1 C 13.5010 -8.5010 -0.3970 C.2 1 UNK -0.0854 2 C1 14.4670 -8.9310 -1.2150 C.2 1 UNK -0.0435 3 C2 15.8650 -8.4690 -1.2400 C.2 1 UNK 0.0642 4 O 16.2740 -7.5320 -0.3730 O.co2 1 UNK -0.5452 5 O1 16.6150 -8.9630 -2.0670 O.co2 1 UNK -0.5452 6 C3 13.7190 -7.4440 0.6490 C.3 1 UNK -0.0465 7 H 12.5600 -8.9149 -0.4882 H 1 UNK 0.0570 8 H1 14.2068 -9.6600 -1.8976 H 1 UNK 0.0632 9 H2 14.7374 -7.1170 0.6188 H 1 UNK 0.0272 10 H3 13.5029 -7.8488 1.6156 H 1 UNK 0.0272 11 H4 13.0719 -6.6137 0.4573 H 1 UNK 0.0272 @BOND 1 1 2 2 2 1 6 1 3 2 3 1 4 3 4 ar 5 3 5 ar 6 1 7 1 7 2 8 1 8 6 9 1 9 6 10 1 10 6 11 1 @MOLECULE FDBF00905 20 19 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.6660 0.3530 -0.3210 C.3 1 UNK -0.0338 2 N 0.0490 1.6560 -0.0240 N.4 1 UNK 0.2367 3 C1 0.0730 2.4750 -1.2440 C.3 1 UNK -0.0418 4 C2 -1.3500 1.4790 0.3970 C.3 1 UNK -0.0418 5 C3 0.7950 2.3590 1.0310 C.3 1 UNK -0.0418 6 C4 0.7060 -0.5660 0.9190 C.3 1 UNK -0.0244 7 H 1.6669 0.5150 -0.6630 H 1 UNK 0.0812 8 H1 0.0735 -0.1294 -1.0700 H 1 UNK 0.0812 9 H2 -0.4669 1.9743 -2.0204 H 1 UNK 0.0778 10 H3 1.0863 2.6243 -1.5535 H 1 UNK 0.0778 11 H4 -0.3829 3.4226 -1.0465 H 1 UNK 0.0778 12 H5 -1.8916 0.9676 -0.3711 H 1 UNK 0.0778 13 H6 -1.7945 2.4369 0.5695 H 1 UNK 0.0778 14 H7 -1.3811 0.9038 1.2987 H 1 UNK 0.0778 15 H8 1.8119 2.4871 0.7238 H 1 UNK 0.0778 16 H9 0.7646 1.7841 1.9329 H 1 UNK 0.0778 17 H10 0.3512 3.3172 1.2037 H 1 UNK 0.0778 18 H11 1.2940 -0.1057 1.6853 H 1 UNK 0.0281 19 H12 1.1411 -1.5064 0.6521 H 1 UNK 0.0281 20 H13 -0.2894 -0.7228 1.2790 H 1 UNK 0.0281 @BOND 1 3 2 1 2 1 2 1 3 1 6 1 4 2 4 1 5 2 5 1 6 1 7 1 7 1 8 1 8 3 9 1 9 3 10 1 10 3 11 1 11 4 12 1 12 4 13 1 13 4 14 1 14 5 15 1 15 5 16 1 16 5 17 1 17 6 18 1 18 6 19 1 19 6 20 1 @MOLECULE FDBF00906 13 12 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.6660 0.3530 -0.3210 C.3 1 UNK -0.0305 2 C1 0.7060 -0.5660 0.9190 C.3 1 UNK 0.0912 3 O 0.7470 -1.9450 0.5210 O.3 1 UNK -0.4508 4 C2 -0.4270 -2.3760 0.0440 C.2 1 UNK 0.3977 5 N -0.3740 -3.6640 -0.3390 N.am 1 UNK -0.2950 6 O1 -1.4320 -1.6860 -0.0350 O.2 1 UNK -0.2267 7 H 0.6358 1.3753 -0.0065 H 1 UNK 0.0262 8 H1 -0.2059 0.1322 -0.9006 H 1 UNK 0.0262 9 H2 1.5404 0.1884 -0.9153 H 1 UNK 0.0262 10 H3 -0.1686 -0.3963 1.5116 H 1 UNK 0.0695 11 H4 1.5850 -0.3432 1.4870 H 1 UNK 0.0695 12 H5 -1.1750 -4.1010 -0.7087 H 1 UNK 0.1482 13 H6 0.4658 -4.1699 -0.2497 H 1 UNK 0.1482 @BOND 1 5 4 am 2 1 2 1 3 6 4 2 4 4 3 1 5 3 2 1 6 1 7 1 7 1 8 1 8 1 9 1 9 2 10 1 10 2 11 1 11 5 12 1 12 5 13 1 @MOLECULE FDBF00907 16 16 0 0 0 SMALL GASTEIGER @ATOM 1 N -5.0350 0.4330 -1.6160 N.ar 1 UNK -0.2405 2 C -4.8080 0.0290 -0.3390 C.ar 1 UNK 0.1184 3 C1 -5.1110 0.8170 0.7690 C.ar 1 UNK -0.0219 4 C2 -5.6710 2.0720 0.5570 C.ar 1 UNK -0.0571 5 C3 -5.9130 2.5090 -0.7400 C.ar 1 UNK -0.0435 6 C4 -5.5800 1.6590 -1.7830 C.ar 1 UNK 0.0297 7 N1 -4.2450 -1.2330 -0.1080 N.pl3 1 UNK -0.3321 8 C5 -3.9070 -2.1020 -1.2370 C.3 1 UNK -0.0011 9 H -4.9241 0.4771 1.7253 H 1 UNK 0.0652 10 H1 -5.9060 2.6766 1.3596 H 1 UNK 0.0619 11 H2 -6.3274 3.4367 -0.9207 H 1 UNK 0.0633 12 H3 -5.7592 1.9819 -2.7467 H 1 UNK 0.0830 13 H4 -4.0766 -1.5356 0.8136 H 1 UNK 0.1471 14 H5 -4.1583 -1.6101 -2.1534 H 1 UNK 0.0426 15 H6 -4.4573 -3.0164 -1.1605 H 1 UNK 0.0426 16 H7 -2.8584 -2.3144 -1.2221 H 1 UNK 0.0426 @BOND 1 6 1 ar 2 6 5 ar 3 1 2 ar 4 8 7 1 5 5 4 ar 6 2 7 1 7 2 3 ar 8 4 3 ar 9 3 9 1 10 4 10 1 11 5 11 1 12 6 12 1 13 7 13 1 14 8 14 1 15 8 15 1 16 8 16 1 @MOLECULE FDBF00908 19 19 0 0 0 SMALL GASTEIGER @ATOM 1 N -5.0350 0.4330 -1.6160 N.ar 1 UNK -0.2403 2 C -4.8080 0.0290 -0.3390 C.ar 1 UNK 0.1207 3 C1 -5.1110 0.8170 0.7690 C.ar 1 UNK -0.0217 4 C2 -5.6710 2.0720 0.5570 C.ar 1 UNK -0.0571 5 C3 -5.9130 2.5090 -0.7400 C.ar 1 UNK -0.0435 6 C4 -5.5800 1.6590 -1.7830 C.ar 1 UNK 0.0297 7 N1 -4.2450 -1.2330 -0.1080 N.pl3 1 UNK -0.3213 8 C5 -3.9070 -2.1020 -1.2370 C.3 1 UNK 0.0017 9 C6 -3.9720 -1.7030 1.2300 C.3 1 UNK 0.0017 10 H -4.9241 0.4771 1.7253 H 1 UNK 0.0652 11 H1 -5.9060 2.6766 1.3596 H 1 UNK 0.0619 12 H2 -6.3274 3.4367 -0.9207 H 1 UNK 0.0633 13 H3 -5.7592 1.9819 -2.7467 H 1 UNK 0.0830 14 H4 -4.1683 -1.6146 -2.1530 H 1 UNK 0.0428 15 H5 -4.4491 -3.0208 -1.1547 H 1 UNK 0.0428 16 H6 -2.8566 -2.3056 -1.2284 H 1 UNK 0.0428 17 H7 -3.5460 -2.6835 1.1836 H 1 UNK 0.0428 18 H8 -4.8836 -1.7363 1.7893 H 1 UNK 0.0428 19 H9 -3.2841 -1.0375 1.7084 H 1 UNK 0.0428 @BOND 1 6 1 ar 2 6 5 ar 3 1 2 ar 4 8 7 1 5 5 4 ar 6 2 7 1 7 2 3 ar 8 7 9 1 9 4 3 ar 10 3 10 1 11 4 11 1 12 5 12 1 13 6 13 1 14 8 14 1 15 8 15 1 16 8 16 1 17 9 17 1 18 9 18 1 19 9 19 1 @MOLECULE FDBF00909 22 22 0 0 0 SMALL GASTEIGER @ATOM 1 N -5.0350 0.4330 -1.6160 N.ar 1 UNK -0.2403 2 C -4.8080 0.0290 -0.3390 C.ar 1 UNK 0.1210 3 C1 -5.1110 0.8170 0.7690 C.ar 1 UNK -0.0217 4 C2 -5.6710 2.0720 0.5570 C.ar 1 UNK -0.0571 5 C3 -5.9130 2.5090 -0.7400 C.ar 1 UNK -0.0435 6 C4 -5.5800 1.6590 -1.7830 C.ar 1 UNK 0.0297 7 N1 -4.2450 -1.2330 -0.1080 N.pl3 1 UNK -0.3185 8 C5 -3.9070 -2.1020 -1.2370 C.3 1 UNK 0.0020 9 C6 -2.5800 -1.2710 1.6590 C.3 1 UNK -0.0493 10 C7 -3.9720 -1.7030 1.2300 C.3 1 UNK 0.0104 11 H -4.9241 0.4771 1.7253 H 1 UNK 0.0652 12 H1 -5.9060 2.6766 1.3596 H 1 UNK 0.0619 13 H2 -6.3274 3.4367 -0.9207 H 1 UNK 0.0633 14 H3 -5.7592 1.9819 -2.7467 H 1 UNK 0.0830 15 H4 -4.1683 -1.6146 -2.1530 H 1 UNK 0.0428 16 H5 -4.4491 -3.0208 -1.1547 H 1 UNK 0.0428 17 H6 -2.8566 -2.3056 -1.2284 H 1 UNK 0.0428 18 H7 -2.3869 -1.6235 2.6507 H 1 UNK 0.0245 19 H8 -2.5167 -0.2030 1.6415 H 1 UNK 0.0245 20 H9 -1.8560 -1.6823 0.9870 H 1 UNK 0.0245 21 H10 -4.0333 -2.7711 1.2497 H 1 UNK 0.0461 22 H11 -4.6920 -1.2855 1.9025 H 1 UNK 0.0461 @BOND 1 6 1 ar 2 6 5 ar 3 1 2 ar 4 8 7 1 5 5 4 ar 6 2 7 1 7 2 3 ar 8 7 10 1 9 4 3 ar 10 10 9 1 11 3 11 1 12 4 12 1 13 5 13 1 14 6 14 1 15 8 15 1 16 8 16 1 17 8 17 1 18 9 18 1 19 9 19 1 20 9 20 1 21 10 21 1 22 10 22 1 @MOLECULE FDBF00910 23 23 0 0 0 SMALL GASTEIGER @ATOM 1 O -1.6130 -1.8490 0.7830 O.3 1 UNK -0.3935 2 N -5.0350 0.4330 -1.6160 N.ar 1 UNK -0.2403 3 C -4.8080 0.0290 -0.3390 C.ar 1 UNK 0.1210 4 C1 -5.1110 0.8170 0.7690 C.ar 1 UNK -0.0217 5 C2 -5.6710 2.0720 0.5570 C.ar 1 UNK -0.0571 6 C3 -5.9130 2.5090 -0.7400 C.ar 1 UNK -0.0435 7 C4 -5.5800 1.6590 -1.7830 C.ar 1 UNK 0.0297 8 N1 -4.2450 -1.2330 -0.1080 N.pl3 1 UNK -0.3161 9 C5 -3.9070 -2.1020 -1.2370 C.3 1 UNK 0.0021 10 C6 -2.5800 -1.2710 1.6590 C.3 1 UNK 0.0599 11 C7 -3.9720 -1.7030 1.2300 C.3 1 UNK 0.0364 12 H -0.7239 -1.5737 1.0561 H 1 UNK 0.2095 13 H1 -4.9241 0.4771 1.7253 H 1 UNK 0.0652 14 H2 -5.9060 2.6766 1.3596 H 1 UNK 0.0619 15 H3 -6.3274 3.4367 -0.9207 H 1 UNK 0.0633 16 H4 -5.7592 1.9819 -2.7467 H 1 UNK 0.0830 17 H5 -4.1683 -1.6146 -2.1530 H 1 UNK 0.0428 18 H6 -4.4491 -3.0208 -1.1547 H 1 UNK 0.0428 19 H7 -2.8566 -2.3056 -1.2284 H 1 UNK 0.0428 20 H8 -2.5082 -0.2043 1.6159 H 1 UNK 0.0573 21 H9 -2.3966 -1.5999 2.6605 H 1 UNK 0.0573 22 H10 -4.0333 -2.7711 1.2497 H 1 UNK 0.0486 23 H11 -4.6920 -1.2855 1.9025 H 1 UNK 0.0486 @BOND 1 7 2 ar 2 7 6 ar 3 2 3 ar 4 9 8 1 5 6 5 ar 6 3 8 1 7 3 4 ar 8 8 11 1 9 5 4 ar 10 1 10 1 11 11 10 1 12 1 12 1 13 4 13 1 14 5 14 1 15 6 15 1 16 7 16 1 17 9 17 1 18 9 18 1 19 9 19 1 20 10 20 1 21 10 21 1 22 11 22 1 23 11 23 1 @MOLECULE FDBF00911 22 22 0 0 0 SMALL GASTEIGER @ATOM 1 O -1.6130 -1.8490 0.7830 O.3 1 UNK -0.4922 2 C 1.8910 0.2660 0.1880 C.ar 1 UNK -0.0502 3 C1 1.2220 0.3800 1.3980 C.ar 1 UNK -0.0554 4 C2 0.0400 -0.3330 1.5990 C.ar 1 UNK -0.0197 5 C3 -0.4600 -1.1520 0.5870 C.ar 1 UNK 0.1205 6 C4 0.2220 -1.2590 -0.6250 C.ar 1 UNK -0.0197 7 C5 1.4040 -0.5460 -0.8260 C.ar 1 UNK -0.0554 8 C6 3.1680 1.0360 -0.0290 C.3 1 UNK -0.0397 9 C7 -2.5800 -1.2710 1.6590 C.3 1 UNK 0.0868 10 C8 -3.9720 -1.7030 1.2300 C.3 1 UNK -0.0307 11 H 1.5959 0.9876 2.1437 H 1 UNK 0.0621 12 H1 -0.4642 -0.2545 2.4960 H 1 UNK 0.0654 13 H2 -0.1480 -1.8658 -1.3733 H 1 UNK 0.0654 14 H3 1.9118 -0.6219 -1.7212 H 1 UNK 0.0621 15 H4 3.5456 0.8315 -1.0090 H 1 UNK 0.0278 16 H5 3.8917 0.7395 0.7012 H 1 UNK 0.0278 17 H6 2.9734 2.0838 0.0668 H 1 UNK 0.0278 18 H7 -2.5082 -0.2043 1.6159 H 1 UNK 0.0694 19 H8 -2.3966 -1.5999 2.6605 H 1 UNK 0.0694 20 H9 -4.1548 -1.3738 0.2284 H 1 UNK 0.0262 21 H10 -4.6979 -1.2697 1.8859 H 1 UNK 0.0262 22 H11 -4.0436 -2.7697 1.2735 H 1 UNK 0.0262 @BOND 1 7 6 ar 2 7 2 ar 3 6 5 ar 4 8 2 1 5 2 3 ar 6 5 1 1 7 5 4 ar 8 1 9 1 9 10 9 1 10 3 4 ar 11 3 11 1 12 4 12 1 13 6 13 1 14 7 14 1 15 8 15 1 16 8 16 1 17 8 17 1 18 9 18 1 19 9 19 1 20 10 20 1 21 10 21 1 22 10 22 1 @MOLECULE FDBF00912 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 S 4.8830 -0.9370 -0.8920 S.3 1 UNK -0.0339 2 C 4.3890 0.2430 0.4010 C.2 1 UNK 0.0426 3 C1 5.5840 1.1430 0.6170 C.2 1 UNK 0.2504 4 O 5.5900 2.0870 1.3990 O.2 1 UNK -0.2698 5 N 6.6500 0.7610 -0.1720 N.am 1 UNK -0.2430 6 C2 6.5070 -0.2970 -1.0300 C.2 1 UNK 0.2826 7 O1 7.3470 -0.7530 -1.7910 O.2 1 UNK -0.2622 8 H 3.4798 0.2886 0.8872 H 1 UNK 0.0747 9 H1 7.5058 1.2448 -0.1186 H 1 UNK 0.1586 @BOND 1 1 2 2 2 1 6 1 3 2 3 1 4 3 4 2 5 3 5 am 6 5 6 am 7 6 7 2 8 2 8 1 9 5 9 1 @MOLECULE FDBF00913 18 18 0 0 0 SMALL GASTEIGER @ATOM 1 N 4.1890 -2.1790 0.1650 N.4 1 UNK 0.2218 2 C 3.0620 -1.4270 -0.3930 C.3 1 UNK -0.0094 3 C1 3.3060 0.0680 -0.3870 C.ar 1 UNK -0.0030 4 C2 2.7330 0.8480 -1.3750 C.ar 1 UNK -0.0535 5 C3 2.9580 2.2250 -1.3700 C.ar 1 UNK -0.0613 6 C4 3.7510 2.7980 -0.3770 C.ar 1 UNK -0.0617 7 C5 4.3200 1.9950 0.6120 C.ar 1 UNK -0.0613 8 C6 4.0960 0.6180 0.6060 C.ar 1 UNK -0.0535 9 H 3.9781 -3.1766 0.1394 H 1 UNK 0.1997 10 H1 4.3463 -1.8894 1.1303 H 1 UNK 0.1997 11 H2 5.0271 -1.9944 -0.3862 H 1 UNK 0.1997 12 H3 2.9026 -1.7451 -1.4021 H 1 UNK 0.0866 13 H4 2.2058 -1.6203 0.2189 H 1 UNK 0.0866 14 H5 2.1465 0.4170 -2.1066 H 1 UNK 0.0622 15 H6 2.5374 2.8193 -2.1014 H 1 UNK 0.0618 16 H7 3.9173 3.8165 -0.3734 H 1 UNK 0.0618 17 H8 4.9063 2.4195 1.3476 H 1 UNK 0.0618 18 H9 4.5145 0.0174 1.3334 H 1 UNK 0.0622 @BOND 1 4 5 ar 2 4 3 ar 3 5 6 ar 4 2 3 1 5 2 1 1 6 3 8 ar 7 6 7 ar 8 8 7 ar 9 1 9 1 10 1 10 1 11 1 11 1 12 2 12 1 13 2 13 1 14 4 14 1 15 5 15 1 16 6 16 1 17 7 17 1 18 8 18 1 @MOLECULE FDBF00914 20 20 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.6400 -0.0590 -0.9400 O.3 1 UNK -0.4828 2 C 2.4440 -0.1880 -0.2020 C.3 1 UNK 0.1649 3 O1 1.5180 1.3610 -1.8040 O.2 1 UNK -0.2723 4 C1 1.3520 0.6700 -0.8020 C.2 1 UNK 0.2481 5 N 0.1550 0.5800 -0.0910 N.am 1 UNK -0.3265 6 C2 4.8220 -0.2100 -0.2530 C.ar 1 UNK 0.1212 7 C3 4.8660 -1.0430 0.8560 C.ar 1 UNK -0.0199 8 C4 6.0640 -1.1950 1.5540 C.ar 1 UNK -0.0583 9 C5 7.2060 -0.5130 1.1350 C.ar 1 UNK -0.0615 10 C6 7.1500 0.3220 0.0190 C.ar 1 UNK -0.0583 11 C7 5.9520 0.4740 -0.6780 C.ar 1 UNK -0.0199 12 H 2.6188 0.1207 0.8075 H 1 UNK 0.0795 13 H1 2.1318 -1.2111 -0.2278 H 1 UNK 0.0795 14 H2 -0.6318 1.0938 -0.3846 H 1 UNK 0.1450 15 H3 0.0971 0.0027 0.7044 H 1 UNK 0.1450 16 H4 4.0186 -1.5463 1.1620 H 1 UNK 0.0654 17 H5 6.1053 -1.8120 2.3802 H 1 UNK 0.0619 18 H6 8.0927 -0.6261 1.6507 H 1 UNK 0.0618 19 H7 7.9950 0.8271 -0.2907 H 1 UNK 0.0619 20 H8 5.9061 1.0908 -1.5041 H 1 UNK 0.0654 @BOND 1 3 4 2 2 1 6 1 3 1 2 1 4 4 2 1 5 4 5 am 6 11 6 ar 7 11 10 ar 8 6 7 ar 9 10 9 ar 10 7 8 ar 11 9 8 ar 12 2 12 1 13 2 13 1 14 5 14 1 15 5 15 1 16 7 16 1 17 8 17 1 18 9 18 1 19 10 19 1 20 11 20 1 @MOLECULE FDBF00915 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 S -1.5040 -2.1480 -0.7260 S.3 1 UNK -0.1059 2 C -2.6970 -3.3440 -0.2400 C.2 1 UNK 0.1833 3 O -2.7690 -3.8330 0.8800 O.2 1 UNK -0.2858 4 C1 -3.6330 -3.7120 -1.3560 C.3 1 UNK 0.0041 5 H -0.6931 -1.8623 0.3278 H 1 UNK 0.1098 6 H1 -3.3758 -3.1580 -2.2345 H 1 UNK 0.0314 7 H2 -4.6377 -3.4805 -1.0698 H 1 UNK 0.0314 8 H3 -3.5522 -4.7596 -1.5585 H 1 UNK 0.0314 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 1 5 1 5 4 6 1 6 4 7 1 7 4 8 1 @MOLECULE FDBF00916 21 21 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.0430 -0.4110 -0.6720 C.3 1 UNK -0.0216 2 N -1.3120 1.6430 -0.3160 N.4 1 UNK 0.2290 3 C1 -1.2420 0.2180 0.0340 C.3 1 UNK -0.0255 4 C2 -2.5390 -0.5030 -0.3610 C.3 1 UNK -0.0098 5 C3 -3.7570 0.1640 0.2720 C.3 1 UNK -0.0432 6 C4 -3.7670 1.6590 -0.0300 C.3 1 UNK -0.0124 7 C5 -2.4360 2.3070 0.3450 C.3 1 UNK -0.0334 8 H 0.0140 -1.4496 -0.4213 H 1 UNK 0.0284 9 H1 0.8539 0.0813 -0.3587 H 1 UNK 0.0284 10 H2 -0.1567 -0.3054 -1.7307 H 1 UNK 0.0284 11 H3 -1.4238 1.7304 -1.3261 H 1 UNK 0.2016 12 H4 -0.4499 2.0902 -0.0041 H 1 UNK 0.2016 13 H5 -1.1236 0.1201 1.0929 H 1 UNK 0.0848 14 H6 -2.4873 -1.5196 -0.0313 H 1 UNK 0.0320 15 H7 -2.6420 -0.4557 -1.4250 H 1 UNK 0.0320 16 H8 -3.7262 0.0194 1.3317 H 1 UNK 0.0269 17 H9 -4.6428 -0.2765 -0.1358 H 1 UNK 0.0269 18 H10 -4.5514 2.1231 0.5306 H 1 UNK 0.0317 19 H11 -3.9245 1.7915 -1.0800 H 1 UNK 0.0317 20 H12 -2.4546 3.3354 0.0503 H 1 UNK 0.0814 21 H13 -2.3046 2.2167 1.4031 H 1 UNK 0.0814 @BOND 1 1 3 1 2 4 3 1 3 4 5 1 4 2 3 1 5 2 7 1 6 6 5 1 7 6 7 1 8 1 8 1 9 1 9 1 10 1 10 1 11 2 11 1 12 2 12 1 13 3 13 1 14 4 14 1 15 4 15 1 16 5 16 1 17 5 17 1 18 6 18 1 19 6 19 1 20 7 20 1 21 7 21 1 @MOLECULE FDBF00917 27 27 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.0430 -0.4110 -0.6720 C.3 1 UNK 0.0876 2 O 0.2040 -2.1330 0.9270 O.3 1 UNK -0.4678 3 C1 0.0030 -1.9120 -0.4070 C.2 1 UNK 0.3122 4 O1 -0.1040 -2.7830 -1.2610 O.2 1 UNK -0.2506 5 C2 0.2930 -3.5070 1.3200 C.3 1 UNK 0.0817 6 N -1.3120 1.6430 -0.3160 N.4 1 UNK 0.2296 7 C3 -1.2420 0.2180 0.0340 C.3 1 UNK -0.0124 8 C4 -2.5390 -0.5030 -0.3610 C.3 1 UNK -0.0090 9 C5 -3.7570 0.1640 0.2720 C.3 1 UNK -0.0432 10 C6 -3.7670 1.6590 -0.0300 C.3 1 UNK -0.0124 11 C7 -2.4360 2.3070 0.3450 C.3 1 UNK -0.0334 12 H -0.1253 -0.2414 -1.7253 H 1 UNK 0.0434 13 H1 0.8541 0.0353 -0.2965 H 1 UNK 0.0434 14 H2 0.4496 -3.5663 2.3768 H 1 UNK 0.0661 15 H3 1.1121 -3.9711 0.8115 H 1 UNK 0.0661 16 H4 -0.6162 -4.0104 1.0654 H 1 UNK 0.0661 17 H5 -1.4238 1.7304 -1.3261 H 1 UNK 0.2016 18 H6 -0.4499 2.0902 -0.0041 H 1 UNK 0.2016 19 H7 -1.1236 0.1201 1.0929 H 1 UNK 0.0856 20 H8 -2.4873 -1.5196 -0.0313 H 1 UNK 0.0320 21 H9 -2.6420 -0.4557 -1.4250 H 1 UNK 0.0320 22 H10 -3.7262 0.0194 1.3317 H 1 UNK 0.0269 23 H11 -4.6428 -0.2765 -0.1358 H 1 UNK 0.0269 24 H12 -4.5514 2.1231 0.5306 H 1 UNK 0.0317 25 H13 -3.9245 1.7915 -1.0800 H 1 UNK 0.0317 26 H14 -2.4546 3.3354 0.0503 H 1 UNK 0.0814 27 H15 -2.3046 2.2167 1.4031 H 1 UNK 0.0814 @BOND 1 4 3 2 2 1 3 1 3 1 7 1 4 3 2 1 5 8 7 1 6 8 9 1 7 6 7 1 8 6 11 1 9 10 9 1 10 10 11 1 11 2 5 1 12 1 12 1 13 1 13 1 14 5 14 1 15 5 15 1 16 5 16 1 17 6 17 1 18 6 18 1 19 7 19 1 20 8 20 1 21 8 21 1 22 9 22 1 23 9 23 1 24 10 24 1 25 10 25 1 26 11 26 1 27 11 27 1 @MOLECULE FDBF00918 21 21 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.0430 -0.4110 -0.6720 C.3 1 UNK 0.0700 2 C1 1.2690 0.2660 -0.3050 C.ar 1 UNK -0.0368 3 C2 1.4350 0.7490 0.9770 C.ar 1 UNK -0.0581 4 C3 2.6380 1.3710 1.3130 C.ar 1 UNK -0.0615 5 C4 3.6480 1.4960 0.3600 C.ar 1 UNK -0.0617 6 C5 3.4560 1.0000 -0.9290 C.ar 1 UNK -0.0615 7 C6 2.2540 0.3780 -1.2660 C.ar 1 UNK -0.0581 8 O 0.2040 -2.1330 0.9270 O.3 1 UNK -0.4677 9 C7 0.0030 -1.9120 -0.4070 C.2 1 UNK 0.3112 10 O1 -0.1040 -2.7830 -1.2610 O.2 1 UNK -0.2505 11 C8 0.2930 -3.5070 1.3200 C.3 1 UNK 0.0817 12 H -0.8303 0.0199 -0.0895 H 1 UNK 0.0426 13 H1 -0.2139 -0.2621 -1.7177 H 1 UNK 0.0426 14 H2 0.6818 0.6518 1.6757 H 1 UNK 0.0620 15 H3 2.7801 1.7385 2.2668 H 1 UNK 0.0618 16 H4 4.5379 1.9557 0.6086 H 1 UNK 0.0618 17 H5 4.2038 1.0932 -1.6341 H 1 UNK 0.0618 18 H6 2.1034 0.0078 -2.2175 H 1 UNK 0.0620 19 H7 0.4496 -3.5663 2.3768 H 1 UNK 0.0661 20 H8 1.1121 -3.9711 0.8115 H 1 UNK 0.0661 21 H9 -0.6162 -4.0104 1.0654 H 1 UNK 0.0661 @BOND 1 7 6 ar 2 7 2 ar 3 10 9 2 4 6 5 ar 5 1 9 1 6 1 2 1 7 9 8 1 8 2 3 ar 9 5 4 ar 10 8 11 1 11 3 4 ar 12 1 12 1 13 1 13 1 14 3 14 1 15 4 15 1 16 5 16 1 17 6 17 1 18 7 18 1 19 11 19 1 20 11 20 1 21 11 21 1 @MOLECULE FDBF00919 31 32 0 0 0 SMALL GASTEIGER @ATOM 1 O -1.0400 0.8040 0.1280 O.3 1 UNK -0.4611 2 C 0.1120 0.1230 0.1590 C.2 1 UNK 0.3042 3 O1 0.1870 -1.0790 0.3620 O.2 1 UNK -0.2512 4 C1 1.3360 0.9650 -0.0720 C.3 1 UNK 0.0332 5 C2 -3.7770 -1.6520 -0.8490 C.3 1 UNK -0.0173 6 C3 -2.3870 -0.9770 -0.8960 C.3 1 UNK 0.0277 7 C4 -2.1880 -0.0370 0.3170 C.3 1 UNK 0.1132 8 C5 -3.4340 0.8480 0.5420 C.3 1 UNK 0.0277 9 C6 -4.7300 0.0070 0.4580 C.3 1 UNK -0.0173 10 C7 -4.6020 -1.2050 1.4030 C.3 1 UNK -0.0045 11 C8 -3.9670 -2.3090 0.5330 C.3 1 UNK -0.0045 12 N -4.8170 -0.6110 -0.8750 N.4 1 UNK 0.2376 13 C9 -4.6920 0.3410 -1.9920 C.3 1 UNK -0.0426 14 H 1.0446 1.9827 -0.2280 H 1 UNK 0.0342 15 H1 1.8575 0.6070 -0.9350 H 1 UNK 0.0342 16 H2 1.9770 0.9046 0.7826 H 1 UNK 0.0342 17 H3 -3.8436 -2.3419 -1.6642 H 1 UNK 0.0852 18 H4 -2.3046 -0.4072 -1.7979 H 1 UNK 0.0356 19 H5 -1.6360 -1.7386 -0.8650 H 1 UNK 0.0356 20 H6 -2.0364 -0.6537 1.1782 H 1 UNK 0.0738 21 H7 -3.4620 1.6109 -0.2078 H 1 UNK 0.0356 22 H8 -3.3720 1.2847 1.5169 H 1 UNK 0.0356 23 H9 -5.5586 0.6439 0.6875 H 1 UNK 0.0852 24 H10 -5.5639 -1.5103 1.7586 H 1 UNK 0.0322 25 H11 -4.0161 -0.9839 2.2706 H 1 UNK 0.0322 26 H12 -3.0254 -2.6151 0.9386 H 1 UNK 0.0322 27 H13 -4.5748 -3.1883 0.4848 H 1 UNK 0.0322 28 H14 -5.7421 -1.0013 -1.0544 H 1 UNK 0.2036 29 H15 -3.7463 0.8380 -1.9329 H 1 UNK 0.0778 30 H16 -5.4789 1.0637 -1.9344 H 1 UNK 0.0778 31 H17 -4.7600 -0.1872 -2.9201 H 1 UNK 0.0778 @BOND 1 13 12 1 2 6 5 1 3 6 7 1 4 12 5 1 5 12 9 1 6 5 11 1 7 4 2 1 8 1 2 1 9 1 7 1 10 2 3 2 11 7 8 1 12 9 8 1 13 9 10 1 14 11 10 1 15 4 14 1 16 4 15 1 17 4 16 1 18 5 17 1 19 6 18 1 20 6 19 1 21 7 20 1 22 8 21 1 23 8 22 1 24 9 23 1 25 10 24 1 26 10 25 1 27 11 26 1 28 11 27 1 29 12 28 1 30 13 29 1 31 13 30 1 32 13 31 1 @MOLECULE FDBF00920 21 22 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.2760 -1.2960 0.8550 C.3 1 UNK -0.0224 2 N -1.8660 0.5310 0.2030 N.ar 1 UNK -0.3036 3 C1 -0.5870 0.0650 0.3720 C.3 1 UNK 0.0401 4 C2 0.2310 1.1080 0.0050 C.3 1 UNK 0.0493 5 N1 -0.5000 2.2010 -0.3850 N.pl3 1 UNK -0.2359 6 C3 -1.7600 1.8390 -0.2600 C.ar 1 UNK 0.1377 7 C4 -2.9770 2.5360 -0.5100 C.ar 1 UNK -0.0185 8 C5 -4.1560 1.9210 -0.2960 C.ar 1 UNK -0.0540 9 C6 -4.2300 0.5440 0.1910 C.ar 1 UNK -0.0338 10 C7 -3.0790 -0.1130 0.4270 C.ar 1 UNK 0.0143 11 C8 -5.5860 -0.0510 0.3980 C.3 1 UNK -0.0383 12 H 0.7853 -1.4234 0.9034 H 1 UNK 0.0292 13 H1 -0.6915 -2.0168 0.1822 H 1 UNK 0.0292 14 H2 -0.6966 -1.4335 1.8292 H 1 UNK 0.0292 15 H3 1.2623 1.0727 0.0210 H 1 UNK 0.0848 16 H4 -2.9553 3.5088 -0.8539 H 1 UNK 0.0654 17 H5 -5.0312 2.4356 -0.4808 H 1 UNK 0.0622 18 H6 -3.0961 -1.0858 0.7711 H 1 UNK 0.0816 19 H7 -6.3345 0.6691 0.1408 H 1 UNK 0.0278 20 H8 -5.6993 -0.3322 1.4242 H 1 UNK 0.0278 21 H9 -5.6946 -0.9157 -0.2228 H 1 UNK 0.0278 @BOND 1 7 8 ar 2 7 6 ar 3 5 6 1 4 5 4 1 5 8 9 ar 6 6 2 ar 7 4 3 1 8 9 11 1 9 9 10 ar 10 2 3 1 11 2 10 ar 12 3 1 1 13 1 12 1 14 1 13 1 15 1 14 1 16 4 15 1 17 7 16 1 18 8 17 1 19 10 18 1 20 11 19 1 21 11 20 1 22 11 21 1 @MOLECULE FDBF00921 31 33 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.6610 1.0780 0.0180 C.ar 1 UNK 0.0019 2 C1 2.3650 0.6610 -1.1150 C.ar 1 UNK -0.0523 3 C2 3.7600 0.6320 -1.1030 C.ar 1 UNK -0.0582 4 C3 4.4550 1.0200 0.0420 C.ar 1 UNK -0.0504 5 C4 3.7560 1.4370 1.1750 C.ar 1 UNK -0.0582 6 C5 2.3620 1.4660 1.1630 C.ar 1 UNK -0.0523 7 C6 5.9460 0.9890 0.0550 C.3 1 UNK -0.0397 8 N -1.8660 0.5310 0.2030 N.ar 1 UNK -0.3057 9 C7 -0.5870 0.0650 0.3720 C.3 1 UNK 0.0371 10 C8 0.2310 1.1080 0.0050 C.3 1 UNK 0.0898 11 N1 -0.5000 2.2010 -0.3850 N.pl3 1 UNK -0.2278 12 C9 -1.7600 1.8390 -0.2600 C.ar 1 UNK 0.1382 13 C10 -2.9770 2.5360 -0.5100 C.ar 1 UNK -0.0185 14 C11 -4.1560 1.9210 -0.2960 C.ar 1 UNK -0.0540 15 C12 -4.2300 0.5440 0.1910 C.ar 1 UNK -0.0338 16 C13 -3.0790 -0.1130 0.4270 C.ar 1 UNK 0.0141 17 C14 -5.5860 -0.0510 0.3980 C.3 1 UNK -0.0383 18 H 1.8517 0.3737 -1.9629 H 1 UNK 0.0624 19 H1 4.2772 0.3236 -1.9411 H 1 UNK 0.0620 20 H2 4.2707 1.7241 2.0222 H 1 UNK 0.0620 21 H3 1.8465 1.7748 2.0020 H 1 UNK 0.0624 22 H4 6.3039 0.6455 -0.8931 H 1 UNK 0.0278 23 H5 6.2823 0.3261 0.8247 H 1 UNK 0.0278 24 H6 6.3216 1.9732 0.2427 H 1 UNK 0.0278 25 H7 -0.2998 -0.8690 0.7038 H 1 UNK 0.0835 26 H8 -2.9553 3.5088 -0.8539 H 1 UNK 0.0654 27 H9 -5.0312 2.4356 -0.4808 H 1 UNK 0.0622 28 H10 -3.0961 -1.0858 0.7711 H 1 UNK 0.0816 29 H11 -6.3345 0.6691 0.1408 H 1 UNK 0.0278 30 H12 -5.6993 -0.3322 1.4242 H 1 UNK 0.0278 31 H13 -5.6946 -0.9157 -0.2228 H 1 UNK 0.0278 @BOND 1 2 3 ar 2 2 1 ar 3 3 4 ar 4 13 14 ar 5 13 12 ar 6 11 12 1 7 11 10 1 8 14 15 ar 9 12 8 ar 10 10 1 1 11 10 9 1 12 1 6 ar 13 4 7 1 14 4 5 ar 15 15 17 1 16 15 16 ar 17 8 9 1 18 8 16 ar 19 6 5 ar 20 2 18 1 21 3 19 1 22 5 20 1 23 6 21 1 24 7 22 1 25 7 23 1 26 7 24 1 27 9 25 1 28 13 26 1 29 14 27 1 30 16 28 1 31 17 29 1 32 17 30 1 33 17 31 1 @MOLECULE FDBF00922 15 14 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.2760 -1.2960 0.8550 C.3 1 UNK 0.0123 2 O -0.3550 -1.9440 -1.4580 O.2 1 UNK -0.2759 3 C1 -0.1510 -2.3050 -0.2960 C.2 1 UNK 0.2120 4 N 0.1980 -3.6170 0.0470 N.am 1 UNK -0.3078 5 C2 0.3500 -4.6740 -0.9510 C.3 1 UNK 0.0028 6 C3 0.4370 -4.0290 1.4250 C.3 1 UNK 0.0028 7 H -0.5453 -0.3380 0.4618 H 1 UNK 0.0323 8 H1 0.6606 -1.2210 1.3669 H 1 UNK 0.0323 9 H2 -1.0304 -1.6260 1.5383 H 1 UNK 0.0323 10 H3 0.1554 -4.2757 -1.9248 H 1 UNK 0.0428 11 H4 -0.3425 -5.4628 -0.7434 H 1 UNK 0.0428 12 H5 1.3484 -5.0573 -0.9154 H 1 UNK 0.0428 13 H6 0.6882 -5.0688 1.4479 H 1 UNK 0.0428 14 H7 -0.4464 -3.8627 2.0053 H 1 UNK 0.0428 15 H8 1.2446 -3.4579 1.8331 H 1 UNK 0.0428 @BOND 1 2 3 2 2 5 4 1 3 3 4 am 4 3 1 1 5 4 6 1 6 1 7 1 7 1 8 1 8 1 9 1 9 5 10 1 10 5 11 1 11 5 12 1 12 6 13 1 13 6 14 1 14 6 15 1 @MOLECULE FDBF00923 34 36 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.6610 1.0780 0.0180 C.ar 1 UNK 0.0021 2 C1 2.3650 0.6610 -1.1150 C.ar 1 UNK -0.0523 3 C2 3.7600 0.6320 -1.1030 C.ar 1 UNK -0.0582 4 C3 4.4550 1.0200 0.0420 C.ar 1 UNK -0.0504 5 C4 3.7560 1.4370 1.1750 C.ar 1 UNK -0.0582 6 C5 2.3620 1.4660 1.1630 C.ar 1 UNK -0.0523 7 C6 5.9460 0.9890 0.0550 C.3 1 UNK -0.0397 8 C7 -0.2760 -1.2960 0.8550 C.3 1 UNK -0.0218 9 N -1.8660 0.5310 0.2030 N.ar 1 UNK -0.3030 10 C8 -0.5870 0.0650 0.3720 C.3 1 UNK 0.0479 11 C9 0.2310 1.1080 0.0050 C.3 1 UNK 0.0927 12 N1 -0.5000 2.2010 -0.3850 N.pl3 1 UNK -0.2275 13 C10 -1.7600 1.8390 -0.2600 C.ar 1 UNK 0.1384 14 C11 -2.9770 2.5360 -0.5100 C.ar 1 UNK -0.0185 15 C12 -4.1560 1.9210 -0.2960 C.ar 1 UNK -0.0540 16 C13 -4.2300 0.5440 0.1910 C.ar 1 UNK -0.0338 17 C14 -3.0790 -0.1130 0.4270 C.ar 1 UNK 0.0144 18 C15 -5.5860 -0.0510 0.3980 C.3 1 UNK -0.0383 19 H 1.8517 0.3737 -1.9629 H 1 UNK 0.0624 20 H1 4.2772 0.3236 -1.9411 H 1 UNK 0.0620 21 H2 4.2707 1.7241 2.0222 H 1 UNK 0.0620 22 H3 1.8465 1.7748 2.0020 H 1 UNK 0.0624 23 H4 6.3039 0.6455 -0.8931 H 1 UNK 0.0278 24 H5 6.2823 0.3261 0.8247 H 1 UNK 0.0278 25 H6 6.3216 1.9732 0.2427 H 1 UNK 0.0278 26 H7 0.7853 -1.4234 0.9034 H 1 UNK 0.0293 27 H8 -0.6915 -2.0168 0.1822 H 1 UNK 0.0293 28 H9 -0.6966 -1.4335 1.8292 H 1 UNK 0.0293 29 H10 -2.9553 3.5088 -0.8539 H 1 UNK 0.0654 30 H11 -5.0312 2.4356 -0.4808 H 1 UNK 0.0622 31 H12 -3.0961 -1.0858 0.7711 H 1 UNK 0.0816 32 H13 -6.3345 0.6691 0.1408 H 1 UNK 0.0278 33 H14 -5.6993 -0.3322 1.4242 H 1 UNK 0.0278 34 H15 -5.6946 -0.9157 -0.2228 H 1 UNK 0.0278 @BOND 1 2 3 ar 2 2 1 ar 3 3 4 ar 4 14 15 ar 5 14 13 ar 6 12 13 1 7 12 11 1 8 15 16 ar 9 13 9 ar 10 11 1 1 11 11 10 1 12 1 6 ar 13 4 7 1 14 4 5 ar 15 16 18 1 16 16 17 ar 17 9 10 1 18 9 17 ar 19 10 8 1 20 6 5 ar 21 2 19 1 22 3 20 1 23 5 21 1 24 6 22 1 25 7 23 1 26 7 24 1 27 7 25 1 28 8 26 1 29 8 27 1 30 8 28 1 31 14 29 1 32 15 30 1 33 17 31 1 34 18 32 1 35 18 33 1 36 18 34 1 @MOLECULE FDBF00924 31 32 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.2760 -1.2960 0.8550 C.3 1 UNK 0.0664 2 N -1.8660 0.5310 0.2030 N.ar 1 UNK -0.3029 3 C1 -0.5870 0.0650 0.3720 C.3 1 UNK 0.0519 4 C2 0.2310 1.1080 0.0050 C.3 1 UNK 0.0501 5 N1 -0.5000 2.2010 -0.3850 N.pl3 1 UNK -0.2358 6 C3 -1.7600 1.8390 -0.2600 C.ar 1 UNK 0.1377 7 C4 -2.9770 2.5360 -0.5100 C.ar 1 UNK -0.0185 8 C5 -4.1560 1.9210 -0.2960 C.ar 1 UNK -0.0540 9 C6 -4.2300 0.5440 0.1910 C.ar 1 UNK -0.0338 10 C7 -3.0790 -0.1130 0.4270 C.ar 1 UNK 0.0144 11 C8 -5.5860 -0.0510 0.3980 C.3 1 UNK -0.0383 12 O -0.3550 -1.9440 -1.4580 O.2 1 UNK -0.2752 13 C9 -0.1510 -2.3050 -0.2960 C.2 1 UNK 0.2209 14 N2 0.1980 -3.6170 0.0470 N.am 1 UNK -0.3073 15 C10 0.3500 -4.6740 -0.9510 C.3 1 UNK 0.0028 16 C11 0.4370 -4.0290 1.4250 C.3 1 UNK 0.0028 17 H 0.6496 -1.2683 1.3912 H 1 UNK 0.0422 18 H1 -1.0810 -1.6134 1.4844 H 1 UNK 0.0422 19 H2 1.2623 1.0727 0.0210 H 1 UNK 0.0848 20 H3 -2.9553 3.5088 -0.8539 H 1 UNK 0.0654 21 H4 -5.0312 2.4356 -0.4808 H 1 UNK 0.0622 22 H5 -3.0961 -1.0858 0.7711 H 1 UNK 0.0816 23 H6 -6.3345 0.6691 0.1408 H 1 UNK 0.0278 24 H7 -5.6993 -0.3322 1.4242 H 1 UNK 0.0278 25 H8 -5.6946 -0.9157 -0.2228 H 1 UNK 0.0278 26 H9 0.1554 -4.2757 -1.9248 H 1 UNK 0.0428 27 H10 -0.3425 -5.4628 -0.7434 H 1 UNK 0.0428 28 H11 1.3484 -5.0573 -0.9154 H 1 UNK 0.0428 29 H12 0.6882 -5.0688 1.4479 H 1 UNK 0.0428 30 H13 -0.4464 -3.8627 2.0053 H 1 UNK 0.0428 31 H14 1.2446 -3.4579 1.8331 H 1 UNK 0.0428 @BOND 1 12 13 2 2 15 14 1 3 7 8 ar 4 7 6 ar 5 5 6 1 6 5 4 1 7 8 9 ar 8 13 14 am 9 13 1 1 10 6 2 ar 11 4 3 1 12 14 16 1 13 9 11 1 14 9 10 ar 15 2 3 1 16 2 10 ar 17 3 1 1 18 1 17 1 19 1 18 1 20 4 19 1 21 7 20 1 22 8 21 1 23 10 22 1 24 11 23 1 25 11 24 1 26 11 25 1 27 15 26 1 28 15 27 1 29 15 28 1 30 16 29 1 31 16 30 1 32 16 31 1 @MOLECULE FDBF00925 12 11 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 0.2020 3 N 0.1980 -3.6170 0.0470 N.am 1 UNK -0.3101 4 C1 0.3500 -4.6740 -0.9510 C.3 1 UNK 0.0026 5 C2 0.4370 -4.0290 1.4250 C.3 1 UNK 0.0026 6 H -0.2419 -1.6071 0.4588 H 1 UNK 0.1253 7 H1 0.1554 -4.2757 -1.9248 H 1 UNK 0.0428 8 H2 -0.3425 -5.4628 -0.7434 H 1 UNK 0.0428 9 H3 1.3484 -5.0573 -0.9154 H 1 UNK 0.0428 10 H4 0.3022 -3.1908 2.0763 H 1 UNK 0.0428 11 H5 1.4375 -4.3965 1.5190 H 1 UNK 0.0428 12 H6 -0.2533 -4.8020 1.6910 H 1 UNK 0.0428 @BOND 1 1 2 2 2 2 3 am 3 3 4 1 4 3 5 1 5 2 6 1 6 4 7 1 7 4 8 1 8 4 9 1 9 5 10 1 10 5 11 1 11 5 12 1 @MOLECULE FDBF00926 18 19 0 0 0 SMALL GASTEIGER @ATOM 1 N -1.8660 0.5310 0.2030 N.ar 1 UNK -0.3064 2 C -0.5870 0.0650 0.3720 C.ar 1 UNK 0.0293 3 C1 0.2310 1.1080 0.0050 C.ar 1 UNK 0.0464 4 N1 -0.5000 2.2010 -0.3850 N.ar 1 UNK -0.2361 5 C2 -1.7600 1.8390 -0.2600 C.ar 1 UNK 0.1375 6 C3 -2.9770 2.5360 -0.5100 C.ar 1 UNK -0.0186 7 C4 -4.1560 1.9210 -0.2960 C.ar 1 UNK -0.0540 8 C5 -4.2300 0.5440 0.1910 C.ar 1 UNK -0.0338 9 C6 -3.0790 -0.1130 0.4270 C.ar 1 UNK 0.0141 10 C7 -5.5860 -0.0510 0.3980 C.3 1 UNK -0.0383 11 H -0.2998 -0.8690 0.7038 H 1 UNK 0.0829 12 H1 1.2623 1.0727 0.0210 H 1 UNK 0.0845 13 H2 -2.9553 3.5088 -0.8539 H 1 UNK 0.0654 14 H3 -5.0312 2.4356 -0.4808 H 1 UNK 0.0622 15 H4 -3.0961 -1.0858 0.7711 H 1 UNK 0.0816 16 H5 -6.3345 0.6691 0.1408 H 1 UNK 0.0278 17 H6 -5.6993 -0.3322 1.4242 H 1 UNK 0.0278 18 H7 -5.6946 -0.9157 -0.2228 H 1 UNK 0.0278 @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 8 9 ar 11 8 10 1 12 2 11 1 13 3 12 1 14 6 13 1 15 7 14 1 16 9 15 1 17 10 16 1 18 10 17 1 19 10 18 1 @MOLECULE FDBF00927 17 16 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.1620 -0.0710 1.0620 C.3 1 UNK -0.0214 2 O 3.6200 1.5080 -0.0620 O.3 1 UNK -0.4648 3 C1 4.6270 1.8190 -0.9330 C.2 1 UNK 0.3039 4 O1 5.2680 1.0230 -1.6070 O.2 1 UNK -0.2512 5 C2 3.3070 0.1250 0.0530 C.3 1 UNK 0.0922 6 C3 4.8450 3.3010 -0.9520 C.3 1 UNK 0.0332 7 C4 0.8940 0.6690 0.5710 C.3 1 UNK -0.0622 8 H 2.4561 0.3217 2.0129 H 1 UNK 0.0295 9 H1 1.9474 -1.1153 1.1525 H 1 UNK 0.0295 10 H2 4.1717 -0.4076 0.3899 H 1 UNK 0.0697 11 H3 3.0020 -0.2477 -0.9025 H 1 UNK 0.0697 12 H4 5.6339 3.5367 -1.6353 H 1 UNK 0.0342 13 H5 5.1112 3.6350 0.0291 H 1 UNK 0.0342 14 H6 3.9456 3.7899 -1.2633 H 1 UNK 0.0342 15 H7 1.1041 1.7141 0.4790 H 1 UNK 0.0231 16 H8 0.1017 0.5251 1.2756 H 1 UNK 0.0231 17 H9 0.5997 0.2792 -0.3810 H 1 UNK 0.0231 @BOND 1 4 3 2 2 6 3 1 3 3 2 1 4 2 5 1 5 5 1 1 6 7 1 1 7 1 8 1 8 1 9 1 9 5 10 1 10 5 11 1 11 6 12 1 12 6 13 1 13 6 14 1 14 7 15 1 15 7 16 1 16 7 17 1 @MOLECULE FDBF00928 15 15 0 0 0 SMALL GASTEIGER @ATOM 1 N 2.0210 2.2610 -0.2200 N.ar 1 UNK -0.2556 2 C 2.0280 0.9650 0.1240 C.ar 1 UNK 0.0633 3 C1 3.1370 0.1610 0.2130 C.ar 1 UNK -0.0363 4 C2 4.3640 0.7440 -0.0800 C.ar 1 UNK -0.0583 5 C3 4.4220 2.0850 -0.4430 C.ar 1 UNK -0.0436 6 C4 3.2330 2.7930 -0.4980 C.ar 1 UNK 0.0282 7 C5 -0.2840 1.1690 0.9320 C.2 1 UNK -0.0967 8 C6 0.6980 0.3910 0.4250 C.2 1 UNK -0.0434 9 H 3.0629 -0.8317 0.4852 H 1 UNK 0.0639 10 H1 5.2291 0.1836 -0.0283 H 1 UNK 0.0619 11 H2 5.3223 2.5382 -0.6644 H 1 UNK 0.0633 12 H3 3.2744 3.7882 -0.7678 H 1 UNK 0.0830 13 H4 -1.2094 0.7621 1.1396 H 1 UNK 0.0535 14 H5 -0.1085 2.1700 1.1115 H 1 UNK 0.0535 15 H6 0.5190 -0.6096 0.2467 H 1 UNK 0.0633 @BOND 1 6 5 ar 2 6 1 ar 3 5 4 ar 4 1 2 ar 5 4 3 ar 6 2 3 ar 7 2 8 1 8 8 7 2 9 3 9 1 10 4 10 1 11 5 11 1 12 6 12 1 13 7 13 1 14 7 14 1 15 8 15 1 @MOLECULE FDBF00929 22 22 0 0 0 SMALL GASTEIGER @ATOM 1 N -2.6670 1.5650 0.5690 N.4 1 UNK 0.2381 2 C -4.0430 1.1980 0.9020 C.3 1 UNK -0.0314 3 C1 -4.8480 1.8470 -0.2150 C.3 1 UNK -0.0077 4 C2 -3.8790 1.9680 -1.3870 C.3 1 UNK -0.0077 5 C3 -2.5670 1.3870 -0.8800 C.3 1 UNK -0.0314 6 C4 -0.2840 1.1690 0.9320 C.2 1 UNK -0.0465 7 C5 0.6980 0.3910 0.4250 C.2 1 UNK -0.0977 8 C6 -1.6890 0.7690 1.2950 C.3 1 UNK -0.0133 9 H -2.4579 2.5247 0.8441 H 1 UNK 0.2037 10 H1 -4.1692 0.1355 0.9001 H 1 UNK 0.0814 11 H2 -4.3411 1.5181 1.8785 H 1 UNK 0.0814 12 H3 -5.6836 1.2337 -0.4806 H 1 UNK 0.0319 13 H4 -5.2437 2.7973 0.0769 H 1 UNK 0.0319 14 H5 -4.2359 1.4113 -2.2282 H 1 UNK 0.0319 15 H6 -3.7689 2.9813 -1.7125 H 1 UNK 0.0319 16 H7 -1.7302 1.9231 -1.2766 H 1 UNK 0.0814 17 H8 -2.4165 0.3683 -1.1705 H 1 UNK 0.0814 18 H9 -0.0406 2.1594 1.0897 H 1 UNK 0.0619 19 H10 0.5216 -0.6094 0.2430 H 1 UNK 0.0534 20 H11 1.6242 0.7973 0.2199 H 1 UNK 0.0534 21 H12 -1.8312 -0.2637 1.0538 H 1 UNK 0.0861 22 H13 -1.8283 0.9344 2.3429 H 1 UNK 0.0861 @BOND 1 4 5 1 2 4 3 1 3 5 1 1 4 3 2 1 5 7 6 2 6 1 2 1 7 1 8 1 8 6 8 1 9 1 9 1 10 2 10 1 11 2 11 1 12 3 12 1 13 3 13 1 14 4 14 1 15 4 15 1 16 5 16 1 17 5 17 1 18 6 18 1 19 7 19 1 20 7 20 1 21 8 21 1 22 8 22 1 @MOLECULE FDBF00930 18 18 0 0 0 SMALL GASTEIGER @ATOM 1 N 2.0210 2.2610 -0.2200 N.ar 1 UNK -0.2556 2 C 2.0280 0.9650 0.1240 C.ar 1 UNK 0.0635 3 C1 3.1370 0.1610 0.2130 C.ar 1 UNK -0.0363 4 C2 4.3640 0.7440 -0.0800 C.ar 1 UNK -0.0583 5 C3 4.4220 2.0850 -0.4430 C.ar 1 UNK -0.0436 6 C4 3.2330 2.7930 -0.4980 C.ar 1 UNK 0.0282 7 C5 -0.2840 1.1690 0.9320 C.2 1 UNK -0.0851 8 C6 0.6980 0.3910 0.4250 C.2 1 UNK -0.0405 9 C7 -1.6890 0.7690 1.2950 C.3 1 UNK -0.0465 10 H 3.0629 -0.8317 0.4852 H 1 UNK 0.0639 11 H1 5.2291 0.1836 -0.0283 H 1 UNK 0.0619 12 H2 5.3223 2.5382 -0.6644 H 1 UNK 0.0633 13 H3 3.2744 3.7882 -0.7678 H 1 UNK 0.0830 14 H4 -0.0406 2.1594 1.0897 H 1 UNK 0.0570 15 H5 0.5190 -0.6096 0.2467 H 1 UNK 0.0635 16 H6 -1.8274 -0.2722 1.0908 H 1 UNK 0.0272 17 H7 -2.3836 1.3414 0.7163 H 1 UNK 0.0272 18 H8 -1.8547 0.9535 2.3359 H 1 UNK 0.0272 @BOND 1 6 5 ar 2 6 1 ar 3 5 4 ar 4 1 2 ar 5 4 3 ar 6 2 3 ar 7 2 8 1 8 8 7 2 9 7 9 1 10 3 10 1 11 4 11 1 12 5 12 1 13 6 13 1 14 7 14 1 15 8 15 1 16 9 16 1 17 9 17 1 18 9 18 1 @MOLECULE FDBF00931 31 32 0 0 0 SMALL GASTEIGER @ATOM 1 N 2.0210 2.2610 -0.2200 N.ar 1 UNK -0.2556 2 C 2.0280 0.9650 0.1240 C.ar 1 UNK 0.0637 3 C1 3.1370 0.1610 0.2130 C.ar 1 UNK -0.0363 4 C2 4.3640 0.7440 -0.0800 C.ar 1 UNK -0.0583 5 C3 4.4220 2.0850 -0.4430 C.ar 1 UNK -0.0436 6 C4 3.2330 2.7930 -0.4980 C.ar 1 UNK 0.0282 7 N1 -2.6670 1.5650 0.5690 N.4 1 UNK 0.2381 8 C5 -4.0430 1.1980 0.9020 C.3 1 UNK -0.0314 9 C6 -4.8480 1.8470 -0.2150 C.3 1 UNK -0.0077 10 C7 -3.8790 1.9680 -1.3870 C.3 1 UNK -0.0077 11 C8 -2.5670 1.3870 -0.8800 C.3 1 UNK -0.0314 12 C9 -0.2840 1.1690 0.9320 C.2 1 UNK -0.0375 13 C10 0.6980 0.3910 0.4250 C.2 1 UNK -0.0353 14 C11 -1.6890 0.7690 1.2950 C.3 1 UNK -0.0127 15 H 3.0629 -0.8317 0.4852 H 1 UNK 0.0639 16 H1 5.2291 0.1836 -0.0283 H 1 UNK 0.0619 17 H2 5.3223 2.5382 -0.6644 H 1 UNK 0.0633 18 H3 3.2744 3.7882 -0.7678 H 1 UNK 0.0830 19 H4 -2.4579 2.5247 0.8441 H 1 UNK 0.2037 20 H5 -4.1692 0.1355 0.9001 H 1 UNK 0.0814 21 H6 -4.3411 1.5181 1.8785 H 1 UNK 0.0814 22 H7 -5.6836 1.2337 -0.4806 H 1 UNK 0.0319 23 H8 -5.2437 2.7973 0.0769 H 1 UNK 0.0319 24 H9 -4.2359 1.4113 -2.2282 H 1 UNK 0.0319 25 H10 -3.7689 2.9813 -1.7125 H 1 UNK 0.0319 26 H11 -1.7302 1.9231 -1.2766 H 1 UNK 0.0814 27 H12 -2.4165 0.3683 -1.1705 H 1 UNK 0.0814 28 H13 -0.0406 2.1594 1.0897 H 1 UNK 0.0625 29 H14 0.5190 -0.6096 0.2467 H 1 UNK 0.0637 30 H15 -1.8312 -0.2637 1.0538 H 1 UNK 0.0861 31 H16 -1.8283 0.9344 2.3429 H 1 UNK 0.0861 @BOND 1 10 11 1 2 10 9 1 3 11 7 1 4 6 5 ar 5 6 1 ar 6 5 4 ar 7 1 2 ar 8 9 8 1 9 4 3 ar 10 2 3 ar 11 2 13 1 12 13 12 2 13 7 8 1 14 7 14 1 15 12 14 1 16 3 15 1 17 4 16 1 18 5 17 1 19 6 18 1 20 7 19 1 21 8 20 1 22 8 21 1 23 9 22 1 24 9 23 1 25 10 24 1 26 10 25 1 27 11 26 1 28 11 27 1 29 12 28 1 30 13 29 1 31 14 30 1 32 14 31 1 @MOLECULE FDBF00932 20 20 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.8830 -13.6620 0.3320 C.3 1 UNK -0.0600 2 C1 1.3810 -14.9920 -0.1840 C.3 1 UNK -0.0005 3 C2 2.1370 -16.2580 0.2700 C.3 1 UNK 0.0579 4 O 1.5150 -16.8110 1.4320 O.3 1 UNK -0.3917 5 C3 3.5670 -15.8060 0.6130 C.3 1 UNK -0.0218 6 C4 3.7870 -14.5650 -0.2630 C.3 1 UNK -0.0154 7 C5 2.4230 -13.8570 -0.2600 C.3 1 UNK 0.0602 8 O1 2.2620 -13.1180 -1.4730 O.3 1 UNK -0.3914 9 H 5.0183 -12.8053 -0.2946 H 1 UNK 0.0233 10 H1 5.8011 -14.2081 0.3926 H 1 UNK 0.0233 11 H2 4.5912 -13.3451 1.3114 H 1 UNK 0.0233 12 H3 0.9386 -15.1514 -1.1451 H 1 UNK 0.0315 13 H4 0.5946 -14.7475 0.4991 H 1 UNK 0.0315 14 H5 2.1325 -17.0072 -0.4939 H 1 UNK 0.0594 15 H6 1.5070 -16.1487 2.1406 H 1 UNK 0.2098 16 H7 3.6484 -15.5579 1.6506 H 1 UNK 0.0293 17 H8 4.2938 -16.5703 0.4328 H 1 UNK 0.0293 18 H9 4.1157 -14.8109 -1.2511 H 1 UNK 0.0324 19 H10 2.3221 -13.1680 0.5524 H 1 UNK 0.0597 20 H11 2.3485 -13.7174 -2.2307 H 1 UNK 0.2098 @BOND 1 8 7 1 2 6 7 1 3 6 1 1 4 6 5 1 5 7 2 1 6 2 3 1 7 3 5 1 8 3 4 1 9 1 9 1 10 1 10 1 11 1 11 1 12 2 12 1 13 2 13 1 14 3 14 1 15 4 15 1 16 5 16 1 17 5 17 1 18 6 18 1 19 7 19 1 20 8 20 1 @MOLECULE FDBF00933 21 21 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.3810 -14.9920 -0.1840 C.3 1 UNK -0.0002 2 C1 2.1370 -16.2580 0.2700 C.3 1 UNK 0.0639 3 O 1.5150 -16.8110 1.4320 O.3 1 UNK -0.3911 4 C2 3.5670 -15.8060 0.6130 C.3 1 UNK 0.0053 5 C3 3.7870 -14.5650 -0.2630 C.3 1 UNK -0.0182 6 C4 2.4230 -13.8570 -0.2600 C.3 1 UNK 0.0582 7 O1 2.2620 -13.1180 -1.4730 O.3 1 UNK -0.3917 8 C5 4.5580 -16.8620 0.2250 C.2 1 UNK -0.0855 9 C6 5.4950 -17.2660 1.0860 C.2 1 UNK -0.1023 10 H 0.9386 -15.1514 -1.1451 H 1 UNK 0.0315 11 H1 0.5946 -14.7475 0.4991 H 1 UNK 0.0315 12 H2 2.1325 -17.0072 -0.4939 H 1 UNK 0.0600 13 H3 1.5070 -16.1487 2.1406 H 1 UNK 0.2098 14 H4 3.6914 -15.6176 1.6589 H 1 UNK 0.0369 15 H5 4.5433 -13.9341 0.1553 H 1 UNK 0.0296 16 H6 4.1189 -14.8126 -1.2497 H 1 UNK 0.0296 17 H7 2.3221 -13.1680 0.5524 H 1 UNK 0.0594 18 H8 2.3485 -13.7174 -2.2307 H 1 UNK 0.2098 19 H9 4.5154 -17.2809 -0.7172 H 1 UNK 0.0570 20 H10 5.5423 -16.8506 2.0295 H 1 UNK 0.0532 21 H11 6.1720 -17.9936 0.8080 H 1 UNK 0.0532 @BOND 1 7 6 1 2 5 6 1 3 5 4 1 4 6 1 1 5 1 2 1 6 8 4 1 7 8 9 2 8 2 4 1 9 2 3 1 10 1 10 1 11 1 11 1 12 2 12 1 13 3 13 1 14 4 14 1 15 5 15 1 16 5 16 1 17 6 17 1 18 7 18 1 19 8 19 1 20 9 20 1 21 9 21 1 @MOLECULE FDBF00934 13 12 0 0 0 SMALL GASTEIGER @ATOM 1 C 6.5470 -18.2720 0.7140 C.3 1 UNK 0.0703 2 O 6.5630 -18.4820 -0.7030 O.3 1 UNK -0.3881 3 C1 6.2480 -19.6050 1.4260 C.3 1 UNK -0.0353 4 C2 4.5580 -16.8620 0.2250 C.2 1 UNK -0.1002 5 C3 5.4950 -17.2660 1.0860 C.2 1 UNK -0.0633 6 H 7.5039 -17.9011 1.0167 H 1 UNK 0.0635 7 H1 5.6997 -18.8187 -0.9897 H 1 UNK 0.2102 8 H2 5.2898 -19.9673 1.1170 H 1 UNK 0.0258 9 H3 6.2466 -19.4513 2.4849 H 1 UNK 0.0258 10 H4 6.9999 -20.3222 1.1707 H 1 UNK 0.0258 11 H5 3.8520 -16.1688 0.5184 H 1 UNK 0.0533 12 H6 4.5397 -17.2429 -0.7340 H 1 UNK 0.0533 13 H7 5.4967 -16.8735 2.0405 H 1 UNK 0.0592 @BOND 1 2 1 1 2 4 5 2 3 1 5 1 4 1 3 1 5 1 6 1 6 2 7 1 7 3 8 1 8 3 9 1 9 3 10 1 10 4 11 1 11 4 12 1 12 5 13 1 @MOLECULE FDBF00935 24 24 0 0 0 SMALL GASTEIGER @ATOM 1 C 5.7630 -13.1560 -0.7750 C.2 1 UNK -0.0908 2 C1 6.7410 -13.8950 -1.3070 C.2 1 UNK -0.1026 3 C2 4.8830 -13.6620 0.3320 C.3 1 UNK -0.0297 4 C3 1.3810 -14.9920 -0.1840 C.3 1 UNK -0.0005 5 C4 2.1370 -16.2580 0.2700 C.3 1 UNK 0.0579 6 O 1.5150 -16.8110 1.4320 O.3 1 UNK -0.3917 7 C5 3.5670 -15.8060 0.6130 C.3 1 UNK -0.0213 8 C6 3.7870 -14.5650 -0.2630 C.3 1 UNK -0.0091 9 C7 2.4230 -13.8570 -0.2600 C.3 1 UNK 0.0608 10 O1 2.2620 -13.1180 -1.4730 O.3 1 UNK -0.3914 11 H 5.6066 -12.2027 -1.1380 H 1 UNK 0.0566 12 H1 6.9136 -14.8508 -0.9581 H 1 UNK 0.0532 13 H2 7.3237 -13.5100 -2.0668 H 1 UNK 0.0532 14 H3 4.4297 -12.8338 0.8354 H 1 UNK 0.0311 15 H4 5.4700 -14.2222 1.0295 H 1 UNK 0.0311 16 H5 0.9386 -15.1514 -1.1451 H 1 UNK 0.0315 17 H6 0.5946 -14.7475 0.4991 H 1 UNK 0.0315 18 H7 2.1325 -17.0072 -0.4939 H 1 UNK 0.0594 19 H8 1.5070 -16.1487 2.1406 H 1 UNK 0.2098 20 H9 3.6484 -15.5579 1.6506 H 1 UNK 0.0294 21 H10 4.2938 -16.5703 0.4328 H 1 UNK 0.0294 22 H11 4.1157 -14.8109 -1.2511 H 1 UNK 0.0329 23 H12 2.3221 -13.1680 0.5524 H 1 UNK 0.0597 24 H13 2.3485 -13.7174 -2.2307 H 1 UNK 0.2098 @BOND 1 10 9 1 2 2 1 2 3 1 3 1 4 8 9 1 5 8 3 1 6 8 7 1 7 9 4 1 8 4 5 1 9 5 7 1 10 5 6 1 11 1 11 1 12 2 12 1 13 2 13 1 14 3 14 1 15 3 15 1 16 4 16 1 17 4 17 1 18 5 18 1 19 6 19 1 20 7 20 1 21 7 21 1 22 8 22 1 23 9 23 1 24 10 24 1 @MOLECULE FDBF00936 24 24 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.8830 -13.6620 0.3320 C.3 1 UNK -0.0595 2 C1 1.3810 -14.9920 -0.1840 C.3 1 UNK 0.0001 3 C2 2.1370 -16.2580 0.2700 C.3 1 UNK 0.0641 4 O 1.5150 -16.8110 1.4320 O.3 1 UNK -0.3911 5 C3 3.5670 -15.8060 0.6130 C.3 1 UNK 0.0079 6 C4 3.7870 -14.5650 -0.2630 C.3 1 UNK -0.0091 7 C5 2.4230 -13.8570 -0.2600 C.3 1 UNK 0.0608 8 O1 2.2620 -13.1180 -1.4730 O.3 1 UNK -0.3914 9 C6 4.5580 -16.8620 0.2250 C.2 1 UNK -0.0852 10 C7 5.4950 -17.2660 1.0860 C.2 1 UNK -0.1023 11 H 5.0183 -12.8053 -0.2946 H 1 UNK 0.0233 12 H1 5.8011 -14.2081 0.3926 H 1 UNK 0.0233 13 H2 4.5912 -13.3451 1.3114 H 1 UNK 0.0233 14 H3 0.9386 -15.1514 -1.1451 H 1 UNK 0.0315 15 H4 0.5946 -14.7475 0.4991 H 1 UNK 0.0315 16 H5 2.1325 -17.0072 -0.4939 H 1 UNK 0.0600 17 H6 1.5070 -16.1487 2.1406 H 1 UNK 0.2098 18 H7 3.6914 -15.6176 1.6589 H 1 UNK 0.0371 19 H8 4.1157 -14.8109 -1.2511 H 1 UNK 0.0329 20 H9 2.3221 -13.1680 0.5524 H 1 UNK 0.0597 21 H10 2.3485 -13.7174 -2.2307 H 1 UNK 0.2098 22 H11 4.5154 -17.2809 -0.7172 H 1 UNK 0.0570 23 H12 5.5423 -16.8506 2.0295 H 1 UNK 0.0532 24 H13 6.1720 -17.9936 0.8080 H 1 UNK 0.0532 @BOND 1 8 7 1 2 6 7 1 3 6 1 1 4 6 5 1 5 7 2 1 6 2 3 1 7 9 5 1 8 9 10 2 9 3 5 1 10 3 4 1 11 1 11 1 12 1 12 1 13 1 13 1 14 2 14 1 15 2 15 1 16 3 16 1 17 4 17 1 18 5 18 1 19 6 19 1 20 7 20 1 21 8 21 1 22 9 22 1 23 10 23 1 24 10 24 1 @MOLECULE FDBF00937 16 15 0 0 0 SMALL GASTEIGER @ATOM 1 C 6.5470 -18.2720 0.7140 C.3 1 UNK 0.0783 2 O 6.5630 -18.4820 -0.7030 O.3 1 UNK -0.3851 3 C1 6.2480 -19.6050 1.4260 C.3 1 UNK -0.0327 4 C2 7.9150 -17.7300 1.1730 C.3 1 UNK -0.0327 5 C3 4.5580 -16.8620 0.2250 C.2 1 UNK -0.1000 6 C4 5.4950 -17.2660 1.0860 C.2 1 UNK -0.0605 7 H 6.7512 -17.6431 -1.1521 H 1 UNK 0.2106 8 H1 5.2977 -19.9762 1.1036 H 1 UNK 0.0260 9 H2 6.2291 -19.4477 2.4842 H 1 UNK 0.0260 10 H3 7.0095 -20.3169 1.1847 H 1 UNK 0.0260 11 H4 8.1172 -16.8046 0.6754 H 1 UNK 0.0260 12 H5 8.6789 -18.4392 0.9314 H 1 UNK 0.0260 13 H6 7.8986 -17.5700 2.2308 H 1 UNK 0.0260 14 H7 3.8520 -16.1688 0.5184 H 1 UNK 0.0533 15 H8 4.5397 -17.2429 -0.7340 H 1 UNK 0.0533 16 H9 5.4967 -16.8735 2.0405 H 1 UNK 0.0594 @BOND 1 2 1 1 2 5 6 2 3 1 6 1 4 1 4 1 5 1 3 1 6 2 7 1 7 3 8 1 8 3 9 1 9 3 10 1 10 4 11 1 11 4 12 1 12 4 13 1 13 5 14 1 14 5 15 1 15 6 16 1 @MOLECULE FDBF00938 27 27 0 0 0 SMALL GASTEIGER @ATOM 1 C 7.0390 -15.2900 -0.8350 C.3 1 UNK -0.0468 2 C1 5.7630 -13.1560 -0.7750 C.2 1 UNK -0.0878 3 C2 6.7410 -13.8950 -1.3070 C.2 1 UNK -0.0910 4 C3 4.8830 -13.6620 0.3320 C.3 1 UNK -0.0295 5 C4 1.3810 -14.9920 -0.1840 C.3 1 UNK -0.0005 6 C5 2.1370 -16.2580 0.2700 C.3 1 UNK 0.0579 7 O 1.5150 -16.8110 1.4320 O.3 1 UNK -0.3917 8 C6 3.5670 -15.8060 0.6130 C.3 1 UNK -0.0213 9 C7 3.7870 -14.5650 -0.2630 C.3 1 UNK -0.0091 10 C8 2.4230 -13.8570 -0.2600 C.3 1 UNK 0.0608 11 O1 2.2620 -13.1180 -1.4730 O.3 1 UNK -0.3914 12 H 7.8565 -15.6899 -1.3977 H 1 UNK 0.0272 13 H1 6.1751 -15.9058 -0.9742 H 1 UNK 0.0272 14 H2 7.2976 -15.2677 0.2030 H 1 UNK 0.0272 15 H3 5.6066 -12.2027 -1.1380 H 1 UNK 0.0569 16 H4 7.3111 -13.4939 -2.0680 H 1 UNK 0.0566 17 H5 4.4297 -12.8338 0.8354 H 1 UNK 0.0311 18 H6 5.4700 -14.2222 1.0295 H 1 UNK 0.0311 19 H7 0.9386 -15.1514 -1.1451 H 1 UNK 0.0315 20 H8 0.5946 -14.7475 0.4991 H 1 UNK 0.0315 21 H9 2.1325 -17.0072 -0.4939 H 1 UNK 0.0594 22 H10 1.5070 -16.1487 2.1406 H 1 UNK 0.2098 23 H11 3.6484 -15.5579 1.6506 H 1 UNK 0.0294 24 H12 4.2938 -16.5703 0.4328 H 1 UNK 0.0294 25 H13 4.1157 -14.8109 -1.2511 H 1 UNK 0.0329 26 H14 2.3221 -13.1680 0.5524 H 1 UNK 0.0597 27 H15 2.3485 -13.7174 -2.2307 H 1 UNK 0.2098 @BOND 1 11 10 1 2 3 1 1 3 3 2 2 4 2 4 1 5 9 10 1 6 9 4 1 7 9 8 1 8 10 5 1 9 5 6 1 10 6 8 1 11 6 7 1 12 1 12 1 13 1 13 1 14 1 14 1 15 2 15 1 16 3 16 1 17 4 17 1 18 4 18 1 19 5 19 1 20 5 20 1 21 6 21 1 22 7 22 1 23 8 23 1 24 8 24 1 25 9 25 1 26 10 26 1 27 11 27 1 @MOLECULE FDBF00939 18 17 0 0 0 SMALL GASTEIGER @ATOM 1 C 6.5470 -18.2720 0.7140 C.3 1 UNK 0.0524 2 O 6.5630 -18.4820 -0.7030 O.3 1 UNK -0.3921 3 C1 6.2480 -19.6050 1.4260 C.3 1 UNK -0.0389 4 C2 9.0570 -18.6190 0.6470 C.3 1 UNK -0.0536 5 C3 7.9150 -17.7300 1.1730 C.3 1 UNK -0.0274 6 C4 10.4080 -18.0210 1.0800 C.3 1 UNK -0.0652 7 H 5.7873 -17.5601 0.9611 H 1 UNK 0.0590 8 H1 7.2518 -19.1274 -0.9265 H 1 UNK 0.2098 9 H2 7.0065 -20.3186 1.1803 H 1 UNK 0.0254 10 H3 5.2952 -19.9735 1.1077 H 1 UNK 0.0254 11 H4 6.2346 -19.4488 2.4845 H 1 UNK 0.0254 12 H5 8.9570 -19.6051 1.0501 H 1 UNK 0.0263 13 H6 9.0117 -18.6662 -0.4210 H 1 UNK 0.0263 14 H7 8.0426 -16.7359 0.7983 H 1 UNK 0.0290 15 H8 7.9437 -17.7301 2.2426 H 1 UNK 0.0290 16 H9 10.4516 -17.9746 2.1481 H 1 UNK 0.0230 17 H10 10.5077 -17.0353 0.6758 H 1 UNK 0.0230 18 H11 11.2037 -18.6375 0.7170 H 1 UNK 0.0230 @BOND 1 2 1 1 2 4 6 1 3 4 5 1 4 1 5 1 5 1 3 1 6 1 7 1 7 2 8 1 8 3 9 1 9 3 10 1 10 3 11 1 11 4 12 1 12 4 13 1 13 5 14 1 14 5 15 1 15 6 16 1 16 6 17 1 17 6 18 1 @MOLECULE FDBF00940 19 18 0 0 0 SMALL GASTEIGER @ATOM 1 C 6.5470 -18.2720 0.7140 C.3 1 UNK 0.0809 2 O 6.5630 -18.4820 -0.7030 O.3 1 UNK -0.3848 3 C1 6.2480 -19.6050 1.4260 C.3 1 UNK -0.0325 4 C2 9.0570 -18.6190 0.6470 C.3 1 UNK -0.0624 5 C3 7.9150 -17.7300 1.1730 C.3 1 UNK -0.0235 6 C4 4.5580 -16.8620 0.2250 C.2 1 UNK -0.1000 7 C5 5.4950 -17.2660 1.0860 C.2 1 UNK -0.0602 8 H 6.7512 -17.6431 -1.1521 H 1 UNK 0.2106 9 H1 5.2977 -19.9762 1.1036 H 1 UNK 0.0260 10 H2 6.2291 -19.4477 2.4842 H 1 UNK 0.0260 11 H3 7.0095 -20.3169 1.1847 H 1 UNK 0.0260 12 H4 9.9959 -18.2256 0.9765 H 1 UNK 0.0231 13 H5 9.0327 -18.6352 -0.4226 H 1 UNK 0.0231 14 H6 8.9359 -19.6140 1.0216 H 1 UNK 0.0231 15 H7 8.0426 -16.7359 0.7983 H 1 UNK 0.0293 16 H8 7.9437 -17.7301 2.2426 H 1 UNK 0.0293 17 H9 3.8520 -16.1688 0.5184 H 1 UNK 0.0533 18 H10 4.5397 -17.2429 -0.7340 H 1 UNK 0.0533 19 H11 5.4967 -16.8735 2.0405 H 1 UNK 0.0594 @BOND 1 2 1 1 2 6 7 2 3 4 5 1 4 1 7 1 5 1 5 1 6 1 3 1 7 2 8 1 8 3 9 1 9 3 10 1 10 3 11 1 11 4 12 1 12 4 13 1 13 4 14 1 14 5 15 1 15 5 16 1 16 6 17 1 17 6 18 1 18 7 19 1 @MOLECULE FDBF00941 28 28 0 0 0 SMALL GASTEIGER @ATOM 1 C 5.7630 -13.1560 -0.7750 C.2 1 UNK -0.0907 2 C1 6.7410 -13.8950 -1.3070 C.2 1 UNK -0.1026 3 C2 4.8830 -13.6620 0.3320 C.3 1 UNK -0.0292 4 C3 1.3810 -14.9920 -0.1840 C.3 1 UNK 0.0001 5 C4 2.1370 -16.2580 0.2700 C.3 1 UNK 0.0641 6 O 1.5150 -16.8110 1.4320 O.3 1 UNK -0.3911 7 C5 3.5670 -15.8060 0.6130 C.3 1 UNK 0.0084 8 C6 3.7870 -14.5650 -0.2630 C.3 1 UNK -0.0029 9 C7 2.4230 -13.8570 -0.2600 C.3 1 UNK 0.0613 10 O1 2.2620 -13.1180 -1.4730 O.3 1 UNK -0.3914 11 C8 4.5580 -16.8620 0.2250 C.2 1 UNK -0.0852 12 C9 5.4950 -17.2660 1.0860 C.2 1 UNK -0.1023 13 H 5.6066 -12.2027 -1.1380 H 1 UNK 0.0566 14 H1 6.9136 -14.8508 -0.9581 H 1 UNK 0.0532 15 H2 7.3237 -13.5100 -2.0668 H 1 UNK 0.0532 16 H3 4.4297 -12.8338 0.8354 H 1 UNK 0.0311 17 H4 5.4700 -14.2222 1.0295 H 1 UNK 0.0311 18 H5 0.9386 -15.1514 -1.1451 H 1 UNK 0.0315 19 H6 0.5946 -14.7475 0.4991 H 1 UNK 0.0315 20 H7 2.1325 -17.0072 -0.4939 H 1 UNK 0.0600 21 H8 1.5070 -16.1487 2.1406 H 1 UNK 0.2098 22 H9 3.6914 -15.6176 1.6589 H 1 UNK 0.0371 23 H10 4.1157 -14.8109 -1.2511 H 1 UNK 0.0335 24 H11 2.3221 -13.1680 0.5524 H 1 UNK 0.0597 25 H12 2.3485 -13.7174 -2.2307 H 1 UNK 0.2098 26 H13 4.5154 -17.2809 -0.7172 H 1 UNK 0.0570 27 H14 5.5423 -16.8506 2.0295 H 1 UNK 0.0532 28 H15 6.1720 -17.9936 0.8080 H 1 UNK 0.0532 @BOND 1 10 9 1 2 2 1 2 3 1 3 1 4 8 9 1 5 8 3 1 6 8 7 1 7 9 4 1 8 4 5 1 9 11 7 1 10 11 12 2 11 5 7 1 12 5 6 1 13 1 13 1 14 2 14 1 15 2 15 1 16 3 16 1 17 3 17 1 18 4 18 1 19 4 19 1 20 5 20 1 21 6 21 1 22 7 22 1 23 8 23 1 24 9 24 1 25 10 25 1 26 11 26 1 27 12 27 1 28 12 28 1 @MOLECULE FDBF00942 30 30 0 0 0 SMALL GASTEIGER @ATOM 1 C 7.0390 -15.2900 -0.8350 C.3 1 UNK -0.0376 2 C1 5.7630 -13.1560 -0.7750 C.2 1 UNK -0.0876 3 C2 6.7410 -13.8950 -1.3070 C.2 1 UNK -0.0882 4 C3 4.8830 -13.6620 0.3320 C.3 1 UNK -0.0295 5 C4 1.3810 -14.9920 -0.1840 C.3 1 UNK -0.0005 6 C5 2.1370 -16.2580 0.2700 C.3 1 UNK 0.0579 7 O 1.5150 -16.8110 1.4320 O.3 1 UNK -0.3917 8 C6 3.5670 -15.8060 0.6130 C.3 1 UNK -0.0213 9 C7 3.7870 -14.5650 -0.2630 C.3 1 UNK -0.0091 10 C8 2.4230 -13.8570 -0.2600 C.3 1 UNK 0.0608 11 O1 2.2620 -13.1180 -1.4730 O.3 1 UNK -0.3914 12 C9 8.4950 -15.6660 -1.1660 C.3 1 UNK -0.0618 13 H 6.3778 -15.9762 -1.3217 H 1 UNK 0.0305 14 H1 6.8997 -15.3363 0.2249 H 1 UNK 0.0305 15 H2 5.6066 -12.2027 -1.1380 H 1 UNK 0.0569 16 H3 7.3111 -13.4939 -2.0680 H 1 UNK 0.0569 17 H4 4.4297 -12.8338 0.8354 H 1 UNK 0.0311 18 H5 5.4700 -14.2222 1.0295 H 1 UNK 0.0311 19 H6 0.9386 -15.1514 -1.1451 H 1 UNK 0.0315 20 H7 0.5946 -14.7475 0.4991 H 1 UNK 0.0315 21 H8 2.1325 -17.0072 -0.4939 H 1 UNK 0.0594 22 H9 1.5070 -16.1487 2.1406 H 1 UNK 0.2098 23 H10 3.6484 -15.5579 1.6506 H 1 UNK 0.0294 24 H11 4.2938 -16.5703 0.4328 H 1 UNK 0.0294 25 H12 4.1157 -14.8109 -1.2511 H 1 UNK 0.0329 26 H13 2.3221 -13.1680 0.5524 H 1 UNK 0.0597 27 H14 2.3485 -13.7174 -2.2307 H 1 UNK 0.2098 28 H15 8.6428 -15.6222 -2.2248 H 1 UNK 0.0233 29 H16 8.6949 -16.6581 -0.8187 H 1 UNK 0.0233 30 H17 9.1591 -14.9790 -0.6845 H 1 UNK 0.0233 @BOND 1 11 10 1 2 3 1 1 3 3 2 2 4 12 1 1 5 2 4 1 6 9 10 1 7 9 4 1 8 9 8 1 9 10 5 1 10 5 6 1 11 6 8 1 12 6 7 1 13 1 13 1 14 1 14 1 15 2 15 1 16 3 16 1 17 4 17 1 18 4 18 1 19 5 19 1 20 5 20 1 21 6 21 1 22 7 22 1 23 8 23 1 24 8 24 1 25 9 25 1 26 10 26 1 27 11 27 1 28 12 28 1 29 12 29 1 30 12 30 1 @MOLECULE FDBF00943 31 31 0 0 0 SMALL GASTEIGER @ATOM 1 C 7.0390 -15.2900 -0.8350 C.3 1 UNK -0.0468 2 C1 5.7630 -13.1560 -0.7750 C.2 1 UNK -0.0878 3 C2 6.7410 -13.8950 -1.3070 C.2 1 UNK -0.0910 4 C3 4.8830 -13.6620 0.3320 C.3 1 UNK -0.0290 5 C4 1.3810 -14.9920 -0.1840 C.3 1 UNK 0.0001 6 C5 2.1370 -16.2580 0.2700 C.3 1 UNK 0.0641 7 O 1.5150 -16.8110 1.4320 O.3 1 UNK -0.3911 8 C6 3.5670 -15.8060 0.6130 C.3 1 UNK 0.0084 9 C7 3.7870 -14.5650 -0.2630 C.3 1 UNK -0.0029 10 C8 2.4230 -13.8570 -0.2600 C.3 1 UNK 0.0613 11 O1 2.2620 -13.1180 -1.4730 O.3 1 UNK -0.3914 12 C9 4.5580 -16.8620 0.2250 C.2 1 UNK -0.0852 13 C10 5.4950 -17.2660 1.0860 C.2 1 UNK -0.1023 14 H 7.8565 -15.6899 -1.3977 H 1 UNK 0.0272 15 H1 6.1751 -15.9058 -0.9742 H 1 UNK 0.0272 16 H2 7.2976 -15.2677 0.2030 H 1 UNK 0.0272 17 H3 5.6066 -12.2027 -1.1380 H 1 UNK 0.0569 18 H4 7.3111 -13.4939 -2.0680 H 1 UNK 0.0566 19 H5 4.4297 -12.8338 0.8354 H 1 UNK 0.0311 20 H6 5.4700 -14.2222 1.0295 H 1 UNK 0.0311 21 H7 0.9386 -15.1514 -1.1451 H 1 UNK 0.0315 22 H8 0.5946 -14.7475 0.4991 H 1 UNK 0.0315 23 H9 2.1325 -17.0072 -0.4939 H 1 UNK 0.0600 24 H10 1.5070 -16.1487 2.1406 H 1 UNK 0.2098 25 H11 3.6914 -15.6176 1.6589 H 1 UNK 0.0371 26 H12 4.1157 -14.8109 -1.2511 H 1 UNK 0.0335 27 H13 2.3221 -13.1680 0.5524 H 1 UNK 0.0597 28 H14 2.3485 -13.7174 -2.2307 H 1 UNK 0.2098 29 H15 4.5154 -17.2809 -0.7172 H 1 UNK 0.0570 30 H16 5.5423 -16.8506 2.0295 H 1 UNK 0.0532 31 H17 6.1720 -17.9936 0.8080 H 1 UNK 0.0532 @BOND 1 11 10 1 2 3 1 1 3 3 2 2 4 2 4 1 5 9 10 1 6 9 4 1 7 9 8 1 8 10 5 1 9 5 6 1 10 12 8 1 11 12 13 2 12 6 8 1 13 6 7 1 14 1 14 1 15 1 15 1 16 1 16 1 17 2 17 1 18 3 18 1 19 4 19 1 20 4 20 1 21 5 21 1 22 5 22 1 23 6 23 1 24 7 24 1 25 8 25 1 26 9 26 1 27 10 27 1 28 11 28 1 29 12 29 1 30 13 30 1 31 13 31 1 @MOLECULE FDBF00944 22 21 0 0 0 SMALL GASTEIGER @ATOM 1 C 7.9150 -17.7300 1.1730 C.3 1 UNK -0.0209 2 C1 4.5580 -16.8620 0.2250 C.2 1 UNK -0.1000 3 C2 5.4950 -17.2660 1.0860 C.2 1 UNK -0.0602 4 C3 6.5470 -18.2720 0.7140 C.3 1 UNK 0.0811 5 O 6.5630 -18.4820 -0.7030 O.3 1 UNK -0.3848 6 C4 6.2480 -19.6050 1.4260 C.3 1 UNK -0.0325 7 C5 9.0570 -18.6190 0.6470 C.3 1 UNK -0.0530 8 C6 10.4080 -18.0210 1.0800 C.3 1 UNK -0.0652 9 H 8.0426 -16.7359 0.7983 H 1 UNK 0.0296 10 H1 7.9437 -17.7301 2.2426 H 1 UNK 0.0296 11 H2 3.8520 -16.1688 0.5184 H 1 UNK 0.0533 12 H3 4.5397 -17.2429 -0.7340 H 1 UNK 0.0533 13 H4 5.4967 -16.8735 2.0405 H 1 UNK 0.0594 14 H5 6.7512 -17.6431 -1.1521 H 1 UNK 0.2106 15 H6 5.2977 -19.9762 1.1036 H 1 UNK 0.0260 16 H7 6.2291 -19.4477 2.4842 H 1 UNK 0.0260 17 H8 7.0095 -20.3169 1.1847 H 1 UNK 0.0260 18 H9 8.9570 -19.6051 1.0501 H 1 UNK 0.0264 19 H10 9.0117 -18.6662 -0.4210 H 1 UNK 0.0264 20 H11 10.4516 -17.9746 2.1481 H 1 UNK 0.0230 21 H12 10.5077 -17.0353 0.6758 H 1 UNK 0.0230 22 H13 11.2037 -18.6375 0.7170 H 1 UNK 0.0230 @BOND 1 5 4 1 2 2 3 2 3 7 8 1 4 7 1 1 5 4 3 1 6 4 1 1 7 4 6 1 8 1 9 1 9 1 10 1 10 2 11 1 11 2 12 1 12 3 13 1 13 5 14 1 14 6 15 1 15 6 16 1 16 6 17 1 17 7 18 1 18 7 19 1 19 8 20 1 20 8 21 1 21 8 22 1 @MOLECULE FDBF00945 17 17 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.3810 -14.9920 -0.1840 C.3 1 UNK -0.0007 2 C1 2.1370 -16.2580 0.2700 C.3 1 UNK 0.0577 3 O 1.5150 -16.8110 1.4320 O.3 1 UNK -0.3917 4 C2 3.5670 -15.8060 0.6130 C.3 1 UNK -0.0244 5 C3 3.7870 -14.5650 -0.2630 C.3 1 UNK -0.0244 6 C4 2.4230 -13.8570 -0.2600 C.3 1 UNK 0.0577 7 O1 2.2620 -13.1180 -1.4730 O.3 1 UNK -0.3917 8 H 0.6174 -14.7448 0.5236 H 1 UNK 0.0315 9 H1 0.9085 -15.1449 -1.1318 H 1 UNK 0.0315 10 H2 2.1325 -17.0072 -0.4939 H 1 UNK 0.0594 11 H3 1.5070 -16.1487 2.1406 H 1 UNK 0.2098 12 H4 4.2753 -16.5712 0.3726 H 1 UNK 0.0291 13 H5 3.6942 -15.6009 1.6554 H 1 UNK 0.0291 14 H6 4.0667 -14.8463 -1.2567 H 1 UNK 0.0291 15 H7 4.5749 -13.9396 0.1016 H 1 UNK 0.0291 16 H8 2.3221 -13.1680 0.5524 H 1 UNK 0.0594 17 H9 2.3485 -13.7174 -2.2307 H 1 UNK 0.2098 @BOND 1 1 2 1 2 1 6 1 3 2 3 1 4 2 4 1 5 4 5 1 6 5 6 1 7 6 7 1 8 1 8 1 9 1 9 1 10 2 10 1 11 3 11 1 12 4 12 1 13 4 13 1 14 5 14 1 15 5 15 1 16 6 16 1 17 7 17 1 @MOLECULE FDBF00946 20 20 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.2240 -1.8820 -0.1680 C.ar 1 UNK -0.0301 2 C1 -2.4910 -2.4940 1.0460 C.ar 1 UNK -0.0536 3 C2 -2.1270 -3.8270 1.2330 C.ar 1 UNK -0.0199 4 C3 -1.5020 -4.5300 0.2030 C.ar 1 UNK 0.1169 5 C4 -1.2400 -3.9000 -1.0140 C.ar 1 UNK -0.0199 6 C5 -1.6040 -2.5660 -1.2000 C.ar 1 UNK -0.0536 7 O -1.1450 -5.8310 0.3850 O.3 1 UNK -0.5068 8 O1 -4.2240 1.5650 -1.7330 O.2 1 UNK -0.2795 9 C6 -4.7190 0.7360 -0.9770 C.2 1 UNK 0.2002 10 N -4.0470 -0.2530 -0.2840 N.am 1 UNK -0.3138 11 C7 -2.6190 -0.4380 -0.3700 C.3 1 UNK 0.0366 12 H -2.9544 -1.9688 1.8039 H 1 UNK 0.0622 13 H1 -2.3199 -4.2933 2.1332 H 1 UNK 0.0654 14 H2 -0.7774 -4.4202 -1.7759 H 1 UNK 0.0654 15 H3 -1.4131 -2.0939 -2.0976 H 1 UNK 0.0622 16 H4 -0.7252 -6.3028 -0.3072 H 1 UNK 0.2921 17 H5 -5.7415 0.7815 -0.8448 H 1 UNK 0.1251 18 H6 -4.5658 -0.8580 0.2939 H 1 UNK 0.1488 19 H7 -2.1472 0.1581 0.3829 H 1 UNK 0.0511 20 H8 -2.3051 -0.1426 -1.3494 H 1 UNK 0.0511 @BOND 1 8 9 2 2 6 5 ar 3 6 1 ar 4 5 4 ar 5 9 10 am 6 11 10 1 7 11 1 1 8 1 2 ar 9 4 7 1 10 4 3 ar 11 2 3 ar 12 2 12 1 13 3 13 1 14 5 14 1 15 6 15 1 16 7 16 1 17 9 17 1 18 10 18 1 19 11 19 1 20 11 20 1 @MOLECULE FDBF00947 22 22 0 0 0 SMALL GASTEIGER @ATOM 1 O -4.2240 1.5650 -1.7330 O.2 1 UNK -0.2700 2 C -4.7190 0.7360 -0.9770 C.2 1 UNK 0.2487 3 N -4.0470 -0.2530 -0.2840 N.am 1 UNK -0.3143 4 O1 -6.1140 -0.1400 1.4940 O.2 1 UNK -0.2914 5 C1 -6.7920 0.2590 0.5530 C.2 1 UNK 0.1750 6 C2 -6.1720 0.7200 -0.7270 C.2 1 UNK 0.0973 7 C3 -6.9990 1.1400 -1.6950 C.2 1 UNK 0.0430 8 N1 -8.3610 1.1630 -1.5610 N.2 1 UNK -0.2631 9 C4 -8.9890 0.7500 -0.4050 C.2 1 UNK 0.0233 10 C5 -8.2840 0.3030 0.6500 C.3 1 UNK 0.0489 11 C6 -10.4860 0.8210 -0.3810 C.3 1 UNK -0.0258 12 C7 -2.6190 -0.4380 -0.3700 C.3 1 UNK 0.0004 13 H -4.5658 -0.8580 0.2939 H 1 UNK 0.1487 14 H1 -6.5883 1.4619 -2.5854 H 1 UNK 0.0838 15 H2 -8.6157 -0.6944 0.8501 H 1 UNK 0.0406 16 H3 -8.4724 1.0287 1.4134 H 1 UNK 0.0406 17 H4 -10.8400 1.2026 -1.3159 H 1 UNK 0.0289 18 H5 -10.7997 1.4691 0.4105 H 1 UNK 0.0289 19 H6 -10.8870 -0.1580 -0.2205 H 1 UNK 0.0289 20 H7 -2.2040 0.2924 -1.0327 H 1 UNK 0.0426 21 H8 -2.4082 -1.4185 -0.7428 H 1 UNK 0.0426 22 H9 -2.1856 -0.3251 0.6017 H 1 UNK 0.0426 @BOND 1 1 2 2 2 7 8 1 3 7 6 2 4 8 9 2 5 2 6 1 6 2 3 am 7 6 5 1 8 9 11 1 9 9 10 1 10 12 3 1 11 5 10 1 12 5 4 2 13 3 13 1 14 7 14 1 15 10 15 1 16 10 16 1 17 11 17 1 18 11 18 1 19 11 19 1 20 12 20 1 21 12 21 1 22 12 22 1 @MOLECULE FDBF00948 15 15 0 0 0 SMALL GASTEIGER @ATOM 1 O -6.1140 -0.1400 1.4940 O.2 1 UNK -0.2922 2 C -6.7920 0.2590 0.5530 C.2 1 UNK 0.1629 3 C1 -6.1720 0.7200 -0.7270 C.2 1 UNK -0.0008 4 C2 -6.9990 1.1400 -1.6950 C.2 1 UNK 0.0308 5 N -8.3610 1.1630 -1.5610 N.2 1 UNK -0.2639 6 C3 -8.9890 0.7500 -0.4050 C.2 1 UNK 0.0232 7 C4 -8.2840 0.3030 0.6500 C.3 1 UNK 0.0481 8 C5 -10.4860 0.8210 -0.3810 C.3 1 UNK -0.0258 9 H -5.1486 0.7151 -0.8600 H 1 UNK 0.0668 10 H1 -6.5883 1.4619 -2.5854 H 1 UNK 0.0830 11 H2 -8.5268 0.9329 1.4802 H 1 UNK 0.0405 12 H3 -8.5683 -0.7251 0.7344 H 1 UNK 0.0405 13 H4 -10.8400 1.2026 -1.3159 H 1 UNK 0.0289 14 H5 -10.7997 1.4691 0.4105 H 1 UNK 0.0289 15 H6 -10.8870 -0.1580 -0.2205 H 1 UNK 0.0289 @BOND 1 1 2 2 2 2 3 1 3 2 7 1 4 3 4 2 5 4 5 1 6 5 6 2 7 6 7 1 8 6 8 1 9 3 9 1 10 4 10 1 11 7 11 1 12 7 12 1 13 8 13 1 14 8 14 1 15 8 15 1 @MOLECULE FDBF00949 15 15 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.2160 -3.3720 0.3040 O.2 1 UNK -0.2503 2 C -0.3830 -2.2990 0.2070 C.2 1 UNK 0.3291 3 N 0.2560 -1.0410 0.1980 N.am 1 UNK -0.1744 4 C1 -0.4910 0.1250 0.0840 C.2 1 UNK 0.0198 5 C2 -1.8250 0.1620 -0.0230 C.3 1 UNK 0.1636 6 C3 -2.5700 -1.1250 -0.0200 C.2 1 UNK 0.2373 7 O1 -3.7940 -1.1610 -0.1130 O.2 1 UNK -0.2743 8 N1 -1.7770 -2.2570 0.0950 N.am 1 UNK -0.2378 9 F -1.7980 2.5060 -0.1320 F 1 UNK -0.1695 10 C4 -2.6100 1.4280 -0.1440 C.3 1 UNK 0.4056 11 F1 -3.3130 1.4570 -1.2960 F 1 UNK -0.1695 12 F2 -3.4860 1.5610 0.8750 F 1 UNK -0.1695 13 H 0.0169 1.0234 0.0816 H 1 UNK 0.0767 14 H1 -1.2432 1.0598 -0.0421 H 1 UNK 0.0540 15 H2 -2.2448 -3.1233 0.0982 H 1 UNK 0.1591 @BOND 1 11 10 1 2 10 9 1 3 10 5 1 4 10 12 1 5 7 6 2 6 5 6 1 7 5 4 1 8 6 8 am 9 4 3 2 10 8 2 am 11 3 2 1 12 2 1 2 13 4 13 1 14 5 14 1 15 8 15 1 @MOLECULE FDBF00950 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.2160 -3.3720 0.3040 O.2 1 UNK -0.2503 2 C -0.3830 -2.2990 0.2070 C.2 1 UNK 0.3291 3 N 0.2560 -1.0410 0.1980 N.am 1 UNK -0.1750 4 C1 -0.4910 0.1250 0.0840 C.2 1 UNK 0.0081 5 C2 -1.8250 0.1620 -0.0230 C.3 1 UNK 0.0577 6 C3 -2.5700 -1.1250 -0.0200 C.2 1 UNK 0.2255 7 O1 -3.7940 -1.1610 -0.1130 O.2 1 UNK -0.2750 8 N1 -1.7770 -2.2570 0.0950 N.am 1 UNK -0.2383 9 H 0.0169 1.0234 0.0816 H 1 UNK 0.0761 10 H1 -2.0551 0.6587 -0.9424 H 1 UNK 0.0414 11 H2 -2.1473 0.6549 0.8704 H 1 UNK 0.0414 12 H3 -2.2448 -3.1233 0.0982 H 1 UNK 0.1591 @BOND 1 1 2 2 2 2 3 1 3 2 8 am 4 3 4 2 5 4 5 1 6 5 6 1 7 6 7 2 8 6 8 am 9 4 9 1 10 5 10 1 11 5 11 1 12 8 12 1 @MOLECULE FDBF00952 23 24 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.1550 -0.9880 -0.4400 C.3 1 UNK -0.0318 2 S -0.3620 -2.7840 0.0620 S.O2 1 UNK 0.0617 3 O 0.3710 -3.8310 0.7460 O.2 1 UNK -0.1529 4 O1 -0.7620 -2.9260 -1.3240 O.2 1 UNK -0.1529 5 N -1.7070 -2.3660 1.0210 N.3 1 UNK -0.1702 6 C1 -2.3100 -1.0290 0.8260 C.3 1 UNK 0.0884 7 N1 -1.3450 0.0540 0.8260 N.pl3 1 UNK -0.3261 8 C2 -0.0070 -0.0930 0.5050 C.ar 1 UNK 0.0549 9 C3 0.5950 -1.3080 0.1540 C.ar 1 UNK 0.1260 10 C4 1.9600 -1.4100 -0.1320 C.ar 1 UNK -0.0335 11 C5 2.7590 -0.2730 -0.0720 C.ar 1 UNK -0.0598 12 C6 2.1940 0.9510 0.2740 C.ar 1 UNK -0.0599 13 C7 0.8290 1.0360 0.5610 C.ar 1 UNK -0.0389 14 H -3.5775 -0.0118 -0.5553 H 1 UNK 0.0261 15 H1 -3.9409 -1.7105 -0.3678 H 1 UNK 0.0261 16 H2 -2.5404 -1.2129 -1.2865 H 1 UNK 0.0261 17 H3 -1.4151 -2.4278 1.9964 H 1 UNK 0.1501 18 H4 -2.9396 -0.8708 1.6766 H 1 UNK 0.0679 19 H5 -1.6630 0.9531 1.0705 H 1 UNK 0.1476 20 H6 2.3714 -2.3218 -0.3856 H 1 UNK 0.0638 21 H7 3.7671 -0.3368 -0.2833 H 1 UNK 0.0618 22 H8 2.7837 1.7967 0.3187 H 1 UNK 0.0618 23 H9 0.4249 1.9495 0.8203 H 1 UNK 0.0637 @BOND 1 4 2 2 2 1 6 1 3 10 11 ar 4 10 9 ar 5 11 12 ar 6 2 9 1 7 2 3 2 8 2 5 1 9 9 8 ar 10 12 13 ar 11 8 13 ar 12 8 7 1 13 6 7 1 14 6 5 1 15 1 14 1 16 1 15 1 17 1 16 1 18 5 17 1 19 6 18 1 20 7 19 1 21 10 20 1 22 11 21 1 23 12 22 1 24 13 23 1 @MOLECULE FDBF00953 23 24 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 0.4175 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 0.0615 6 O 0.3710 -3.8310 0.7460 O.2 1 UNK -0.1529 7 O1 -0.7620 -2.9260 -1.3240 O.2 1 UNK -0.1529 8 N -1.7070 -2.3660 1.0210 N.3 1 UNK -0.1728 9 C1 -2.3100 -1.0290 0.8260 C.3 1 UNK 0.0798 10 N1 -1.3450 0.0540 0.8260 N.pl3 1 UNK -0.3284 11 C2 -0.0070 -0.0930 0.5050 C.ar 1 UNK 0.0553 12 C3 0.5950 -1.3080 0.1540 C.ar 1 UNK 0.1261 13 C4 1.9600 -1.4100 -0.1320 C.ar 1 UNK -0.0330 14 C5 2.7590 -0.2730 -0.0720 C.ar 1 UNK -0.0482 15 C6 2.1940 0.9510 0.2740 C.ar 1 UNK 0.0567 16 C7 0.8290 1.0360 0.5610 C.ar 1 UNK -0.0273 17 H -1.4151 -2.4278 1.9964 H 1 UNK 0.1498 18 H1 -2.8228 -1.0239 -0.1131 H 1 UNK 0.0644 19 H2 -2.9679 -0.8602 1.6528 H 1 UNK 0.0644 20 H3 -1.6630 0.9531 1.0705 H 1 UNK 0.1474 21 H4 2.3714 -2.3218 -0.3856 H 1 UNK 0.0638 22 H5 3.7671 -0.3368 -0.2833 H 1 UNK 0.0624 23 H6 0.4249 1.9495 0.8203 H 1 UNK 0.0642 @BOND 1 7 5 2 2 4 2 1 3 13 14 ar 4 13 12 ar 5 14 15 ar 6 5 12 1 7 5 6 2 8 5 8 1 9 12 11 ar 10 15 2 1 11 15 16 ar 12 2 1 1 13 2 3 1 14 11 16 ar 15 11 10 1 16 9 10 1 17 9 8 1 18 8 17 1 19 9 18 1 20 9 19 1 21 10 20 1 22 13 21 1 23 14 22 1 24 16 23 1 @MOLECULE FDBF00954 33 35 0 0 0 SMALL GASTEIGER @ATOM 1 C -4.2000 0.0920 -0.3750 C.ar 1 UNK -0.0443 2 C1 -5.4530 -0.2000 0.1460 C.ar 1 UNK -0.0585 3 C2 -6.4230 0.8010 0.2060 C.ar 1 UNK -0.0615 4 C3 -6.1310 2.0840 -0.2560 C.ar 1 UNK -0.0617 5 C4 -4.8690 2.3660 -0.7790 C.ar 1 UNK -0.0615 6 C5 -3.8990 1.3650 -0.8390 C.ar 1 UNK -0.0585 7 C6 -3.1550 -0.9880 -0.4400 C.3 1 UNK 0.0056 8 S -0.3620 -2.7840 0.0620 S.O2 1 UNK 0.0617 9 O 0.3710 -3.8310 0.7460 O.2 1 UNK -0.1529 10 O1 -0.7620 -2.9260 -1.3240 O.2 1 UNK -0.1529 11 N -1.7070 -2.3660 1.0210 N.3 1 UNK -0.1696 12 C7 -2.3100 -1.0290 0.8260 C.3 1 UNK 0.0953 13 N1 -1.3450 0.0540 0.8260 N.pl3 1 UNK -0.3256 14 C8 -0.0070 -0.0930 0.5050 C.ar 1 UNK 0.0550 15 C9 0.5950 -1.3080 0.1540 C.ar 1 UNK 0.1260 16 C10 1.9600 -1.4100 -0.1320 C.ar 1 UNK -0.0335 17 C11 2.7590 -0.2730 -0.0720 C.ar 1 UNK -0.0598 18 C12 2.1940 0.9510 0.2740 C.ar 1 UNK -0.0599 19 C13 0.8290 1.0360 0.5610 C.ar 1 UNK -0.0389 20 H -5.6656 -1.1507 0.4865 H 1 UNK 0.0620 21 H1 -7.3568 0.5919 0.5924 H 1 UNK 0.0618 22 H2 -6.8483 2.8245 -0.2110 H 1 UNK 0.0618 23 H3 -4.6528 3.3152 -1.1216 H 1 UNK 0.0618 24 H4 -2.9643 1.5696 -1.2256 H 1 UNK 0.0620 25 H5 -2.5159 -0.8025 -1.2779 H 1 UNK 0.0345 26 H6 -3.6534 -1.9296 -0.5397 H 1 UNK 0.0345 27 H7 -1.4151 -2.4278 1.9964 H 1 UNK 0.1501 28 H8 -2.9396 -0.8708 1.6766 H 1 UNK 0.0685 29 H9 -1.6630 0.9531 1.0705 H 1 UNK 0.1477 30 H10 2.3714 -2.3218 -0.3856 H 1 UNK 0.0638 31 H11 3.7671 -0.3368 -0.2833 H 1 UNK 0.0618 32 H12 2.7837 1.7967 0.3187 H 1 UNK 0.0618 33 H13 0.4249 1.9495 0.8203 H 1 UNK 0.0637 @BOND 1 10 8 2 2 6 5 ar 3 6 1 ar 4 5 4 ar 5 7 1 1 6 7 12 1 7 1 2 ar 8 4 3 ar 9 16 17 ar 10 16 15 ar 11 17 18 ar 12 8 15 1 13 8 9 2 14 8 11 1 15 2 3 ar 16 15 14 ar 17 18 19 ar 18 14 19 ar 19 14 13 1 20 12 13 1 21 12 11 1 22 2 20 1 23 3 21 1 24 4 22 1 25 5 23 1 26 6 24 1 27 7 25 1 28 7 26 1 29 11 27 1 30 12 28 1 31 13 29 1 32 16 30 1 33 17 31 1 34 18 32 1 35 19 33 1 @MOLECULE FDBF00955 26 27 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.1550 -0.9880 -0.4400 C.3 1 UNK -0.0318 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 0.4175 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 0.0617 7 O 0.3710 -3.8310 0.7460 O.2 1 UNK -0.1529 8 O1 -0.7620 -2.9260 -1.3240 O.2 1 UNK -0.1529 9 N -1.7070 -2.3660 1.0210 N.3 1 UNK -0.1702 10 C2 -2.3100 -1.0290 0.8260 C.3 1 UNK 0.0884 11 N1 -1.3450 0.0540 0.8260 N.pl3 1 UNK -0.3261 12 C3 -0.0070 -0.0930 0.5050 C.ar 1 UNK 0.0555 13 C4 0.5950 -1.3080 0.1540 C.ar 1 UNK 0.1261 14 C5 1.9600 -1.4100 -0.1320 C.ar 1 UNK -0.0330 15 C6 2.7590 -0.2730 -0.0720 C.ar 1 UNK -0.0482 16 C7 2.1940 0.9510 0.2740 C.ar 1 UNK 0.0567 17 C8 0.8290 1.0360 0.5610 C.ar 1 UNK -0.0273 18 H -3.5775 -0.0118 -0.5553 H 1 UNK 0.0261 19 H1 -3.9409 -1.7105 -0.3678 H 1 UNK 0.0261 20 H2 -2.5404 -1.2129 -1.2865 H 1 UNK 0.0261 21 H3 -1.4151 -2.4278 1.9964 H 1 UNK 0.1501 22 H4 -2.9396 -0.8708 1.6766 H 1 UNK 0.0679 23 H5 -1.6630 0.9531 1.0705 H 1 UNK 0.1476 24 H6 2.3714 -2.3218 -0.3856 H 1 UNK 0.0638 25 H7 3.7671 -0.3368 -0.2833 H 1 UNK 0.0624 26 H8 0.4249 1.9495 0.8203 H 1 UNK 0.0642 @BOND 1 8 6 2 2 5 3 1 3 1 10 1 4 14 15 ar 5 14 13 ar 6 15 16 ar 7 6 13 1 8 6 7 2 9 6 9 1 10 13 12 ar 11 16 3 1 12 16 17 ar 13 3 2 1 14 3 4 1 15 12 17 ar 16 12 11 1 17 11 10 1 18 10 9 1 19 1 18 1 20 1 19 1 21 1 20 1 22 9 21 1 23 10 22 1 24 11 23 1 25 14 24 1 26 15 25 1 27 17 26 1 @MOLECULE FDBF00956 20 21 0 0 0 SMALL GASTEIGER @ATOM 1 S -0.3620 -2.7840 0.0620 S.O2 1 UNK 0.0615 2 O 0.3710 -3.8310 0.7460 O.2 1 UNK -0.1529 3 O1 -0.7620 -2.9260 -1.3240 O.2 1 UNK -0.1529 4 N -1.7070 -2.3660 1.0210 N.3 1 UNK -0.1728 5 C -2.3100 -1.0290 0.8260 C.3 1 UNK 0.0798 6 N1 -1.3450 0.0540 0.8260 N.pl3 1 UNK -0.3284 7 C1 -0.0070 -0.0930 0.5050 C.ar 1 UNK 0.0548 8 C2 0.5950 -1.3080 0.1540 C.ar 1 UNK 0.1260 9 C3 1.9600 -1.4100 -0.1320 C.ar 1 UNK -0.0335 10 C4 2.7590 -0.2730 -0.0720 C.ar 1 UNK -0.0598 11 C5 2.1940 0.9510 0.2740 C.ar 1 UNK -0.0599 12 C6 0.8290 1.0360 0.5610 C.ar 1 UNK -0.0389 13 H -1.4151 -2.4278 1.9964 H 1 UNK 0.1498 14 H1 -3.0107 -0.8565 1.6160 H 1 UNK 0.0644 15 H2 -2.7732 -1.0337 -0.1385 H 1 UNK 0.0644 16 H3 -1.6630 0.9531 1.0705 H 1 UNK 0.1474 17 H4 2.3714 -2.3218 -0.3856 H 1 UNK 0.0638 18 H5 3.7671 -0.3368 -0.2833 H 1 UNK 0.0618 19 H6 2.7837 1.7967 0.3187 H 1 UNK 0.0618 20 H7 0.4249 1.9495 0.8203 H 1 UNK 0.0637 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 8 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 12 ar 14 4 13 1 15 5 14 1 16 5 15 1 17 6 16 1 18 9 17 1 19 10 18 1 20 11 19 1 21 12 20 1 @MOLECULE FDBF00957 16 16 0 0 0 SMALL GASTEIGER @ATOM 1 N 5.6380 0.3800 0.9510 N.pl3 1 UNK -0.3161 2 C 6.4320 0.3210 -0.1260 C.2 1 UNK -0.0077 3 C1 7.5070 1.1900 -0.2460 C.2 1 UNK -0.0662 4 C2 7.7390 2.1140 0.7690 C.3 1 UNK -0.0136 5 C3 6.8980 2.1520 1.8770 C.2 1 UNK -0.0662 6 C4 5.8380 1.2590 1.9430 C.2 1 UNK -0.0077 7 C5 4.5060 -0.5550 1.0500 C.3 1 UNK 0.0047 8 H 6.2440 -0.3717 -0.8675 H 1 UNK 0.0780 9 H1 8.1234 1.1520 -1.0728 H 1 UNK 0.0587 10 H2 7.7020 3.0840 0.3189 H 1 UNK 0.0351 11 H3 8.6757 1.8000 1.1800 H 1 UNK 0.0351 12 H4 7.0598 2.8322 2.6361 H 1 UNK 0.0587 13 H5 5.2031 1.2716 2.7565 H 1 UNK 0.0780 14 H6 4.4864 -1.1842 0.1848 H 1 UNK 0.0431 15 H7 3.5915 -0.0028 1.1102 H 1 UNK 0.0431 16 H8 4.6170 -1.1579 1.9270 H 1 UNK 0.0431 @BOND 1 3 2 2 2 3 4 1 3 2 1 1 4 4 5 1 5 1 7 1 6 1 6 1 7 5 6 2 8 2 8 1 9 3 9 1 10 4 10 1 11 4 11 1 12 5 12 1 13 6 13 1 14 7 14 1 15 7 15 1 16 7 16 1 @MOLECULE FDBF00958 19 19 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.0830 -0.3310 1.7550 C.3 1 UNK -0.0396 2 C1 -0.2530 -0.1510 1.1170 C.ar 1 UNK -0.0470 3 C2 -0.8910 -1.2360 0.5170 C.ar 1 UNK -0.0586 4 C3 -2.1410 -1.0670 -0.0800 C.ar 1 UNK -0.0581 5 C4 -2.7510 0.1870 -0.0770 C.ar 1 UNK -0.0199 6 C5 -2.1130 1.2720 0.5230 C.ar 1 UNK 0.1203 7 C6 -0.8640 1.1030 1.1200 C.ar 1 UNK -0.0170 8 O -2.6990 2.5020 0.5330 O.3 1 UNK -0.4951 9 C7 -2.4120 3.3650 -0.5660 C.3 1 UNK 0.0788 10 H 1.3910 -1.3509 1.6560 H 1 UNK 0.0278 11 H1 1.0200 -0.0766 2.7924 H 1 UNK 0.0278 12 H2 1.7964 0.3053 1.2744 H 1 UNK 0.0278 13 H3 -0.4389 -2.1637 0.5144 H 1 UNK 0.0620 14 H4 -2.6139 -1.8699 -0.5236 H 1 UNK 0.0619 15 H5 -3.6751 0.3121 -0.5191 H 1 UNK 0.0654 16 H6 -0.3916 1.9059 1.5641 H 1 UNK 0.0657 17 H7 -2.9306 4.2919 -0.4365 H 1 UNK 0.0660 18 H8 -2.7314 2.9018 -1.4761 H 1 UNK 0.0660 19 H9 -1.3588 3.5486 -0.6097 H 1 UNK 0.0660 @BOND 1 9 8 1 2 4 5 ar 3 4 3 ar 4 5 6 ar 5 3 2 ar 6 6 8 1 7 6 7 ar 8 2 7 ar 9 2 1 1 10 1 10 1 11 1 11 1 12 1 12 1 13 3 13 1 14 4 14 1 15 5 15 1 16 7 16 1 17 9 17 1 18 9 18 1 19 9 19 1 @MOLECULE FDBF00959 23 23 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.0830 -0.3310 1.7550 C.3 1 UNK -0.0395 2 C1 -0.2530 -0.1510 1.1170 C.ar 1 UNK -0.0435 3 C2 -0.8910 -1.2360 0.5170 C.ar 1 UNK -0.0168 4 C3 -2.1410 -1.0670 -0.0800 C.ar 1 UNK 0.1238 5 C4 -2.7510 0.1870 -0.0770 C.ar 1 UNK 0.0218 6 C5 -2.1130 1.2720 0.5230 C.ar 1 UNK 0.1238 7 C6 -0.8640 1.1030 1.1200 C.ar 1 UNK -0.0168 8 O -2.6990 2.5020 0.5330 O.3 1 UNK -0.4950 9 C7 -2.4120 3.3650 -0.5660 C.3 1 UNK 0.0788 10 O1 -2.7530 -2.1360 -0.6620 O.3 1 UNK -0.4950 11 C8 -3.6090 -2.9220 0.1640 C.3 1 UNK 0.0788 12 H 1.3910 -1.3509 1.6560 H 1 UNK 0.0278 13 H1 1.0200 -0.0766 2.7924 H 1 UNK 0.0278 14 H2 1.7964 0.3053 1.2744 H 1 UNK 0.0278 15 H3 -0.4389 -2.1637 0.5144 H 1 UNK 0.0657 16 H4 -3.6751 0.3121 -0.5191 H 1 UNK 0.0691 17 H5 -0.3916 1.9059 1.5641 H 1 UNK 0.0657 18 H6 -2.9306 4.2919 -0.4365 H 1 UNK 0.0660 19 H7 -2.7314 2.9018 -1.4761 H 1 UNK 0.0660 20 H8 -1.3588 3.5486 -0.6097 H 1 UNK 0.0660 21 H9 -4.0227 -3.7234 -0.4117 H 1 UNK 0.0660 22 H10 -4.4003 -2.3093 0.5426 H 1 UNK 0.0660 23 H11 -3.0464 -3.3231 0.9810 H 1 UNK 0.0660 @BOND 1 10 4 1 2 10 11 1 3 9 8 1 4 4 5 ar 5 4 3 ar 6 5 6 ar 7 3 2 ar 8 6 8 1 9 6 7 ar 10 2 7 ar 11 2 1 1 12 1 12 1 13 1 13 1 14 1 14 1 15 3 15 1 16 5 16 1 17 7 17 1 18 9 18 1 19 9 19 1 20 9 20 1 21 11 21 1 22 11 22 1 23 11 23 1 @MOLECULE FDBF00960 23 23 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.0830 -0.3310 1.7550 C.3 1 UNK -0.0396 2 C1 -0.2530 -0.1510 1.1170 C.ar 1 UNK -0.0468 3 C2 -0.8910 -1.2360 0.5170 C.ar 1 UNK -0.0552 4 C3 -2.1410 -1.0670 -0.0800 C.ar 1 UNK -0.0161 5 C4 -2.7510 0.1870 -0.0770 C.ar 1 UNK 0.1615 6 C5 -2.1130 1.2720 0.5230 C.ar 1 UNK 0.1617 7 C6 -0.8640 1.1030 1.1200 C.ar 1 UNK -0.0134 8 O -3.9730 0.3510 -0.6610 O.3 1 UNK -0.4915 9 C7 -4.0700 0.0560 -2.0520 C.3 1 UNK 0.0790 10 O1 -2.6990 2.5020 0.5330 O.3 1 UNK -0.4914 11 C8 -2.4120 3.3650 -0.5660 C.3 1 UNK 0.0790 12 H 1.3910 -1.3509 1.6560 H 1 UNK 0.0278 13 H1 1.0200 -0.0766 2.7924 H 1 UNK 0.0278 14 H2 1.7964 0.3053 1.2744 H 1 UNK 0.0278 15 H3 -0.4389 -2.1637 0.5144 H 1 UNK 0.0621 16 H4 -2.6139 -1.8699 -0.5236 H 1 UNK 0.0655 17 H5 -0.3916 1.9059 1.5641 H 1 UNK 0.0658 18 H6 -5.0734 0.2246 -2.3832 H 1 UNK 0.0660 19 H7 -3.8066 -0.9676 -2.2187 H 1 UNK 0.0660 20 H8 -3.4028 0.6895 -2.5983 H 1 UNK 0.0660 21 H9 -2.9306 4.2919 -0.4365 H 1 UNK 0.0660 22 H10 -2.7314 2.9018 -1.4761 H 1 UNK 0.0660 23 H11 -1.3588 3.5486 -0.6097 H 1 UNK 0.0660 @BOND 1 9 8 1 2 8 5 1 3 11 10 1 4 4 5 ar 5 4 3 ar 6 5 6 ar 7 3 2 ar 8 6 10 1 9 6 7 ar 10 2 7 ar 11 2 1 1 12 1 12 1 13 1 13 1 14 1 14 1 15 3 15 1 16 4 16 1 17 7 17 1 18 9 18 1 19 9 19 1 20 9 20 1 21 11 21 1 22 11 22 1 23 11 23 1 @MOLECULE FDBF00961 27 27 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.0830 -0.3310 1.7550 C.3 1 UNK -0.0395 2 C1 -0.2530 -0.1510 1.1170 C.ar 1 UNK -0.0433 3 C2 -0.8910 -1.2360 0.5170 C.ar 1 UNK -0.0131 4 C3 -2.1410 -1.0670 -0.0800 C.ar 1 UNK 0.1654 5 C4 -2.7510 0.1870 -0.0770 C.ar 1 UNK 0.2035 6 C5 -2.1130 1.2720 0.5230 C.ar 1 UNK 0.1654 7 C6 -0.8640 1.1030 1.1200 C.ar 1 UNK -0.0131 8 O -3.9730 0.3510 -0.6610 O.3 1 UNK -0.4885 9 C7 -4.0700 0.0560 -2.0520 C.3 1 UNK 0.0791 10 O1 -2.6990 2.5020 0.5330 O.3 1 UNK -0.4913 11 C8 -2.4120 3.3650 -0.5660 C.3 1 UNK 0.0790 12 O2 -2.7530 -2.1360 -0.6620 O.3 1 UNK -0.4913 13 C9 -3.6090 -2.9220 0.1640 C.3 1 UNK 0.0790 14 H 1.3910 -1.3509 1.6560 H 1 UNK 0.0278 15 H1 1.0200 -0.0766 2.7924 H 1 UNK 0.0278 16 H2 1.7964 0.3053 1.2744 H 1 UNK 0.0278 17 H3 -0.4389 -2.1637 0.5144 H 1 UNK 0.0658 18 H4 -0.3916 1.9059 1.5641 H 1 UNK 0.0658 19 H5 -5.0734 0.2246 -2.3832 H 1 UNK 0.0660 20 H6 -3.8066 -0.9676 -2.2187 H 1 UNK 0.0660 21 H7 -3.4028 0.6895 -2.5983 H 1 UNK 0.0660 22 H8 -2.9306 4.2919 -0.4365 H 1 UNK 0.0660 23 H9 -2.7314 2.9018 -1.4761 H 1 UNK 0.0660 24 H10 -1.3588 3.5486 -0.6097 H 1 UNK 0.0660 25 H11 -4.0227 -3.7234 -0.4117 H 1 UNK 0.0660 26 H12 -4.4003 -2.3093 0.5426 H 1 UNK 0.0660 27 H13 -3.0464 -3.3231 0.9810 H 1 UNK 0.0660 @BOND 1 9 8 1 2 12 4 1 3 12 13 1 4 8 5 1 5 11 10 1 6 4 5 ar 7 4 3 ar 8 5 6 ar 9 3 2 ar 10 6 10 1 11 6 7 ar 12 2 7 ar 13 2 1 1 14 1 14 1 15 1 15 1 16 1 16 1 17 3 17 1 18 7 18 1 19 9 19 1 20 9 20 1 21 9 21 1 22 11 22 1 23 11 23 1 24 11 24 1 25 13 25 1 26 13 26 1 27 13 27 1 @MOLECULE FDBF00962 18 18 0 0 0 SMALL GASTEIGER @ATOM 1 F 0.3740 -1.9970 -1.0750 F 1 UNK -0.2002 2 C 1.1980 -1.3520 -0.2320 C.3 1 UNK 0.2993 3 F1 1.9990 -2.2750 0.3510 F 1 UNK -0.2002 4 C1 2.0170 -0.2990 -0.9310 C.3 1 UNK 0.1485 5 C2 2.4220 0.5730 0.2420 C.3 1 UNK 0.1134 6 O 1.2820 0.5880 1.1210 O.3 1 UNK -0.3656 7 C3 0.4690 -0.5670 0.8390 C.3 1 UNK 0.1141 8 O1 3.1400 -0.8400 -1.5940 O.3 1 UNK -0.3831 9 C4 2.7790 1.9930 -0.1570 C.3 1 UNK 0.0730 10 O2 3.1300 2.7220 1.0080 O.3 1 UNK -0.3924 11 H 1.4917 0.2149 -1.7088 H 1 UNK 0.0681 12 H1 3.3045 0.1753 0.6981 H 1 UNK 0.0647 13 H2 0.3537 -1.1625 1.7204 H 1 UNK 0.0620 14 H3 -0.5095 -0.2823 0.5129 H 1 UNK 0.0620 15 H4 3.6844 -1.3316 -0.9593 H 1 UNK 0.2101 16 H5 1.9383 2.4554 -0.6306 H 1 UNK 0.0584 17 H6 3.6025 1.9819 -0.8401 H 1 UNK 0.0584 18 H7 2.3802 2.7287 1.6234 H 1 UNK 0.2095 @BOND 1 8 4 1 2 1 2 1 3 4 2 1 4 4 5 1 5 2 3 1 6 2 7 1 7 9 5 1 8 9 10 1 9 5 6 1 10 7 6 1 11 4 11 1 12 5 12 1 13 7 13 1 14 7 14 1 15 8 15 1 16 9 16 1 17 9 17 1 18 10 18 1 @MOLECULE FDBF00963 14 14 0 0 0 SMALL GASTEIGER @ATOM 1 F 0.3740 -1.9970 -1.0750 F 1 UNK -0.2002 2 C 1.1980 -1.3520 -0.2320 C.3 1 UNK 0.2989 3 F1 1.9990 -2.2750 0.3510 F 1 UNK -0.2002 4 C1 2.0170 -0.2990 -0.9310 C.3 1 UNK 0.1435 5 C2 2.4220 0.5730 0.2420 C.3 1 UNK 0.0796 6 O 1.2820 0.5880 1.1210 O.3 1 UNK -0.3710 7 C3 0.4690 -0.5670 0.8390 C.3 1 UNK 0.1136 8 O1 3.1400 -0.8400 -1.5940 O.3 1 UNK -0.3835 9 H 1.4917 0.2149 -1.7088 H 1 UNK 0.0677 10 H1 2.6513 1.5640 -0.0902 H 1 UNK 0.0587 11 H2 3.2965 0.1986 0.7320 H 1 UNK 0.0587 12 H3 0.3537 -1.1625 1.7204 H 1 UNK 0.0620 13 H4 -0.5095 -0.2823 0.5129 H 1 UNK 0.0620 14 H5 3.6844 -1.3316 -0.9593 H 1 UNK 0.2101 @BOND 1 1 2 1 2 2 3 1 3 2 4 1 4 2 7 1 5 4 8 1 6 4 5 1 7 5 6 1 8 6 7 1 9 4 9 1 10 5 10 1 11 5 11 1 12 7 12 1 13 7 13 1 14 8 14 1 @MOLECULE FDBF00964 21 21 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.1300 0.6070 -0.1830 C.3 1 UNK -0.0292 2 C1 -1.9210 0.7050 -1.4960 C.3 1 UNK -0.0225 3 C2 -3.3400 1.0420 -1.0450 C.3 1 UNK 0.0641 4 C3 -3.5540 0.2170 0.2320 C.3 1 UNK 0.0290 5 C4 -2.1600 0.1440 0.8250 C.2 1 UNK -0.0688 6 C5 -1.9010 -0.2170 2.0890 C.2 1 UNK -0.0990 7 O -3.4290 2.4290 -0.7250 O.3 1 UNK -0.3911 8 C6 -4.1110 -1.1710 -0.0750 C.3 1 UNK 0.0530 9 O1 -4.1530 -1.9010 1.1290 O.3 1 UNK -0.3943 10 H -0.7286 1.5599 0.0923 H 1 UNK 0.0311 11 H1 -0.2924 -0.0552 -0.2528 H 1 UNK 0.0311 12 H2 -1.5265 1.4784 -2.1214 H 1 UNK 0.0293 13 H3 -1.8742 -0.1941 -2.0742 H 1 UNK 0.0293 14 H4 -4.0648 0.8285 -1.8026 H 1 UNK 0.0600 15 H5 -4.2717 0.6514 0.8961 H 1 UNK 0.0393 16 H6 -0.9268 -0.2454 2.4282 H 1 UNK 0.0535 17 H7 -2.6757 -0.4667 2.7234 H 1 UNK 0.0535 18 H8 -2.7788 2.6448 -0.0383 H 1 UNK 0.2098 19 H9 -3.4774 -1.6686 -0.7791 H 1 UNK 0.0564 20 H10 -5.0917 -1.0925 -0.4957 H 1 UNK 0.0564 21 H11 -3.2589 -1.9649 1.4997 H 1 UNK 0.2094 @BOND 1 2 3 1 2 2 1 1 3 3 7 1 4 3 4 1 5 1 5 1 6 8 4 1 7 8 9 1 8 4 5 1 9 5 6 2 10 1 10 1 11 1 11 1 12 2 12 1 13 2 13 1 14 3 14 1 15 4 15 1 16 6 16 1 17 6 17 1 18 7 18 1 19 8 19 1 20 8 20 1 21 9 21 1 @MOLECULE FDBF00965 17 17 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.1300 0.6070 -0.1830 C.3 1 UNK -0.0296 2 C1 -1.9210 0.7050 -1.4960 C.3 1 UNK -0.0229 3 C2 -3.3400 1.0420 -1.0450 C.3 1 UNK 0.0592 4 C3 -3.5540 0.2170 0.2320 C.3 1 UNK -0.0058 5 C4 -2.1600 0.1440 0.8250 C.2 1 UNK -0.0741 6 C5 -1.9010 -0.2170 2.0890 C.2 1 UNK -0.0994 7 O -3.4290 2.4290 -0.7250 O.3 1 UNK -0.3915 8 H -0.7286 1.5599 0.0923 H 1 UNK 0.0311 9 H1 -0.2924 -0.0552 -0.2528 H 1 UNK 0.0311 10 H2 -1.9001 -0.2257 -2.0235 H 1 UNK 0.0293 11 H3 -1.5174 1.4335 -2.1677 H 1 UNK 0.0293 12 H4 -4.0648 0.8285 -1.8026 H 1 UNK 0.0596 13 H5 -3.9261 -0.7594 0.0018 H 1 UNK 0.0335 14 H6 -4.2743 0.6460 0.8968 H 1 UNK 0.0335 15 H7 -0.9268 -0.2454 2.4282 H 1 UNK 0.0534 16 H8 -2.6757 -0.4667 2.7234 H 1 UNK 0.0534 17 H9 -2.7788 2.6448 -0.0383 H 1 UNK 0.2098 @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 1 8 1 9 1 9 1 10 2 10 1 11 2 11 1 12 3 12 1 13 4 13 1 14 4 14 1 15 6 15 1 16 6 16 1 17 7 17 1 @MOLECULE FDBF00966 21 21 0 0 0 SMALL GASTEIGER @ATOM 1 O 10.1830 -6.1200 -1.9250 O.3 1 UNK -0.5009 2 C 9.2410 -5.4580 -1.1460 C.ar 1 UNK 0.2010 3 C1 8.9150 -5.9530 0.1200 C.ar 1 UNK 0.1650 4 C2 7.9710 -5.2790 0.9020 C.ar 1 UNK -0.0161 5 C3 7.3480 -4.1250 0.4230 C.ar 1 UNK -0.0546 6 C4 7.6750 -3.6450 -0.8470 C.ar 1 UNK -0.0161 7 C5 8.6260 -4.3020 -1.6330 C.ar 1 UNK 0.1650 8 O1 9.5370 -7.1130 0.5860 O.3 1 UNK -0.4913 9 C6 9.1050 -7.5590 1.8780 C.3 1 UNK 0.0790 10 O2 8.9680 -3.8180 -2.8980 O.3 1 UNK -0.4913 11 C7 8.3200 -2.5960 -3.2750 C.3 1 UNK 0.0790 12 H 10.4037 -5.7907 -2.7740 H 1 UNK 0.2924 13 H1 7.7333 -5.6375 1.8401 H 1 UNK 0.0655 14 H2 6.6517 -3.6308 1.0026 H 1 UNK 0.0620 15 H3 7.2103 -2.7974 -1.2085 H 1 UNK 0.0655 16 H4 9.6367 -8.4485 2.1445 H 1 UNK 0.0660 17 H5 8.0554 -7.7653 1.8516 H 1 UNK 0.0660 18 H6 9.3004 -6.7961 2.6024 H 1 UNK 0.0660 19 H7 8.6441 -2.3075 -4.2531 H 1 UNK 0.0660 20 H8 8.5724 -1.8276 -2.5745 H 1 UNK 0.0660 21 H9 7.2599 -2.7409 -3.2788 H 1 UNK 0.0660 @BOND 1 11 10 1 2 10 7 1 3 1 2 1 4 7 2 ar 5 7 6 ar 6 2 3 ar 7 6 5 ar 8 3 8 1 9 3 4 ar 10 5 4 ar 11 8 9 1 12 1 12 1 13 4 13 1 14 5 14 1 15 6 15 1 16 9 16 1 17 9 17 1 18 9 18 1 19 11 19 1 20 11 20 1 21 11 21 1 @MOLECULE FDBF00968 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 Cl -5.6490 1.8390 0.5710 Cl 1 UNK -0.0945 2 C -5.0290 0.2010 0.3090 C.3 1 UNK 0.1828 3 Cl1 -6.1220 -0.7380 -0.7210 Cl 1 UNK -0.0945 4 O -3.5740 0.8390 -1.5010 O.2 1 UNK -0.2731 5 C1 -3.6980 0.3100 -0.3980 C.2 1 UNK 0.2433 6 N -2.6660 -0.2480 0.3340 N.am 1 UNK -0.3271 7 H -4.9383 -0.2894 1.2557 H 1 UNK 0.0732 8 H1 -1.7484 -0.2385 -0.0226 H 1 UNK 0.1450 9 H2 -2.8489 -0.6547 1.2117 H 1 UNK 0.1450 @BOND 1 4 5 2 2 3 2 1 3 5 2 1 4 5 6 am 5 2 1 1 6 2 7 1 7 6 8 1 8 6 9 1 @MOLECULE FDBF00969 12 11 0 0 0 SMALL GASTEIGER @ATOM 1 Cl -5.6490 1.8390 0.5710 Cl 1 UNK -0.0945 2 C -5.0290 0.2010 0.3090 C.3 1 UNK 0.1830 3 Cl1 -6.1220 -0.7380 -0.7210 Cl 1 UNK -0.0945 4 O -3.5740 0.8390 -1.5010 O.2 1 UNK -0.2729 5 C1 -3.6980 0.3100 -0.3980 C.2 1 UNK 0.2456 6 N -2.6660 -0.2480 0.3340 N.am 1 UNK -0.3162 7 C2 -1.2970 -0.2610 -0.1480 C.3 1 UNK 0.0001 8 H -4.9383 -0.2894 1.2557 H 1 UNK 0.0732 9 H1 -2.8663 -0.6494 1.2104 H 1 UNK 0.1484 10 H2 -1.2521 0.2108 -1.1073 H 1 UNK 0.0426 11 H3 -0.9579 -1.2724 -0.2317 H 1 UNK 0.0426 12 H4 -0.6717 0.2690 0.5397 H 1 UNK 0.0426 @BOND 1 4 5 2 2 3 2 1 3 5 2 1 4 5 6 am 5 7 6 1 6 2 1 1 7 2 8 1 8 6 9 1 9 7 10 1 10 7 11 1 11 7 12 1 @MOLECULE FDBF00970 16 15 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.3260 -0.1680 1.0480 C.3 1 UNK 0.0597 2 O -0.6460 0.9860 1.8310 O.3 1 UNK -0.3935 3 Cl -5.6490 1.8390 0.5710 Cl 1 UNK -0.0945 4 C1 -5.0290 0.2010 0.3090 C.3 1 UNK 0.1830 5 Cl1 -6.1220 -0.7380 -0.7210 Cl 1 UNK -0.0945 6 O1 -3.5740 0.8390 -1.5010 O.2 1 UNK -0.2729 7 C2 -3.6980 0.3100 -0.3980 C.2 1 UNK 0.2459 8 N -2.6660 -0.2480 0.3340 N.am 1 UNK -0.3109 9 C3 -1.2970 -0.2610 -0.1480 C.3 1 UNK 0.0348 10 H 0.6781 -0.0874 0.6872 H 1 UNK 0.0573 11 H1 -0.4176 -1.0465 1.6520 H 1 UNK 0.0573 12 H2 -0.5628 1.7819 1.2828 H 1 UNK 0.2095 13 H3 -4.9383 -0.2894 1.2557 H 1 UNK 0.0732 14 H4 -2.8663 -0.6494 1.2104 H 1 UNK 0.1488 15 H5 -1.1408 0.5736 -0.7992 H 1 UNK 0.0484 16 H6 -1.1169 -1.1706 -0.6819 H 1 UNK 0.0484 @BOND 1 6 7 2 2 5 4 1 3 7 4 1 4 7 8 am 5 9 8 1 6 9 1 1 7 4 3 1 8 1 2 1 9 1 10 1 10 1 11 1 11 2 12 1 12 4 13 1 13 8 14 1 14 9 15 1 15 9 16 1 @MOLECULE FDBF00971 5 4 0 0 0 SMALL GASTEIGER @ATOM 1 Cl -5.6490 1.8390 0.5710 Cl 1 UNK -0.1083 2 C -5.0290 0.2010 0.3090 C.3 1 UNK 0.0970 3 Cl1 -6.1220 -0.7380 -0.7210 Cl 1 UNK -0.1083 4 H -4.9310 -0.2908 1.2542 H 1 UNK 0.0597 5 H1 -4.0793 0.2713 -0.1789 H 1 UNK 0.0597 @BOND 1 1 2 1 2 2 3 1 3 2 4 1 4 2 5 1 @MOLECULE FDBF00972 15 15 0 0 0 SMALL GASTEIGER @ATOM 1 N 1.1340 -2.3470 -1.0290 N.ar 1 UNK -0.2628 2 C 0.9340 -1.1200 -0.5060 C.ar 1 UNK 0.0339 3 C1 1.9290 -0.3250 0.0320 C.ar 1 UNK 0.0090 4 C2 3.2250 -0.8270 0.0330 C.ar 1 UNK 0.1226 5 C3 3.4780 -2.0880 -0.4960 C.ar 1 UNK -0.0018 6 C4 2.4070 -2.8010 -1.0100 C.ar 1 UNK 0.0310 7 C5 1.6340 1.0250 0.5940 C.3 1 UNK -0.0348 8 O 4.2560 -0.1000 0.5470 O.3 1 UNK -0.5064 9 H -0.0289 -0.7487 -0.5075 H 1 UNK 0.0833 10 H1 4.4326 -2.4800 -0.5054 H 1 UNK 0.0669 11 H2 2.5928 -3.7371 -1.4028 H 1 UNK 0.0830 12 H3 0.5877 1.2289 0.5016 H 1 UNK 0.0279 13 H4 2.1903 1.7644 0.0567 H 1 UNK 0.0279 14 H5 1.9124 1.0500 1.6268 H 1 UNK 0.0279 15 H6 5.1250 -0.4505 0.5413 H 1 UNK 0.2921 @BOND 1 1 6 ar 2 1 2 ar 3 6 5 ar 4 2 3 ar 5 5 4 ar 6 3 4 ar 7 3 7 1 8 4 8 1 9 2 9 1 10 5 10 1 11 6 11 1 12 7 12 1 13 7 13 1 14 7 14 1 15 8 15 1 @MOLECULE FDBF00973 17 17 0 0 0 SMALL GASTEIGER @ATOM 1 N 1.1340 -2.3470 -1.0290 N.ar 1 UNK -0.2599 2 C 0.9340 -1.1200 -0.5060 C.ar 1 UNK 0.0411 3 C1 1.9290 -0.3250 0.0320 C.ar 1 UNK -0.0294 4 C2 3.2250 -0.8270 0.0330 C.ar 1 UNK -0.0557 5 C3 3.4780 -2.0880 -0.4960 C.ar 1 UNK -0.0433 6 C4 2.4070 -2.8010 -1.0100 C.ar 1 UNK 0.0279 7 C5 1.6340 1.0250 0.5940 C.3 1 UNK -0.0380 8 C6 -0.4850 -0.6310 -0.5370 C.3 1 UNK -0.0221 9 H 3.9972 -0.2657 0.4251 H 1 UNK 0.0621 10 H1 4.4326 -2.4800 -0.5054 H 1 UNK 0.0633 11 H2 2.5928 -3.7371 -1.4028 H 1 UNK 0.0829 12 H3 0.5877 1.2289 0.5016 H 1 UNK 0.0278 13 H4 2.1903 1.7644 0.0567 H 1 UNK 0.0278 14 H5 1.9124 1.0500 1.6268 H 1 UNK 0.0278 15 H6 -1.1090 -1.3753 -0.9859 H 1 UNK 0.0293 16 H7 -0.5388 0.2717 -1.1089 H 1 UNK 0.0293 17 H8 -0.8186 -0.4409 0.4617 H 1 UNK 0.0293 @BOND 1 1 6 ar 2 1 2 ar 3 6 5 ar 4 8 2 1 5 2 3 ar 6 5 4 ar 7 3 4 ar 8 3 7 1 9 4 9 1 10 5 10 1 11 6 11 1 12 7 12 1 13 7 13 1 14 7 14 1 15 8 15 1 16 8 16 1 17 8 17 1 @MOLECULE FDBF00974 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 C 5.3250 0.2260 -0.3400 C.3 1 UNK 0.0310 2 F 5.0310 2.5200 0.0810 F 1 UNK -0.1711 3 C1 5.9470 1.5270 0.0960 C.3 1 UNK 0.3875 4 F1 6.9570 1.8860 -0.7250 F 1 UNK -0.1711 5 F2 6.4370 1.4400 1.3510 F 1 UNK -0.1711 6 H 4.9471 0.3274 -1.3359 H 1 UNK 0.0316 7 H1 4.5228 -0.0253 0.3220 H 1 UNK 0.0316 8 H2 6.0633 -0.5481 -0.3157 H 1 UNK 0.0316 @BOND 1 4 3 1 2 1 3 1 3 2 3 1 4 3 5 1 5 1 6 1 6 1 7 1 7 1 8 1 @MOLECULE FDBF00975 18 18 0 0 0 SMALL GASTEIGER @ATOM 1 N 1.1340 -2.3470 -1.0290 N.ar 1 UNK -0.2597 2 C 0.9340 -1.1200 -0.5060 C.ar 1 UNK 0.0446 3 C1 1.9290 -0.3250 0.0320 C.ar 1 UNK 0.0119 4 C2 3.2250 -0.8270 0.0330 C.ar 1 UNK 0.1229 5 C3 3.4780 -2.0880 -0.4960 C.ar 1 UNK -0.0018 6 C4 2.4070 -2.8010 -1.0100 C.ar 1 UNK 0.0313 7 C5 1.6340 1.0250 0.5940 C.3 1 UNK -0.0346 8 C6 -0.4850 -0.6310 -0.5370 C.3 1 UNK -0.0220 9 O 4.2560 -0.1000 0.5470 O.3 1 UNK -0.5064 10 H 4.4326 -2.4800 -0.5054 H 1 UNK 0.0669 11 H1 2.5928 -3.7371 -1.4028 H 1 UNK 0.0831 12 H2 0.5877 1.2289 0.5016 H 1 UNK 0.0279 13 H3 2.1903 1.7644 0.0567 H 1 UNK 0.0279 14 H4 1.9124 1.0500 1.6268 H 1 UNK 0.0279 15 H5 -1.1090 -1.3753 -0.9859 H 1 UNK 0.0293 16 H6 -0.5388 0.2717 -1.1089 H 1 UNK 0.0293 17 H7 -0.8186 -0.4409 0.4617 H 1 UNK 0.0293 18 H8 5.1250 -0.4505 0.5413 H 1 UNK 0.2921 @BOND 1 1 6 ar 2 1 2 ar 3 6 5 ar 4 8 2 1 5 2 3 ar 6 5 4 ar 7 3 4 ar 8 3 7 1 9 4 9 1 10 5 10 1 11 6 11 1 12 7 12 1 13 7 13 1 14 7 14 1 15 8 15 1 16 8 16 1 17 8 17 1 18 9 18 1 @MOLECULE FDBF00976 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 C 5.3250 0.2260 -0.3400 C.3 1 UNK 0.1392 2 O 4.2560 -0.1000 0.5470 O.3 1 UNK -0.3861 3 F 5.0310 2.5200 0.0810 F 1 UNK -0.1682 4 C1 5.9470 1.5270 0.0960 C.3 1 UNK 0.4125 5 F1 6.9570 1.8860 -0.7250 F 1 UNK -0.1682 6 F2 6.4370 1.4400 1.3510 F 1 UNK -0.1682 7 H 6.0614 -0.5498 -0.3141 H 1 UNK 0.0647 8 H1 4.9497 0.3219 -1.3374 H 1 UNK 0.0647 9 H2 4.5999 -0.1861 1.4499 H 1 UNK 0.2098 @BOND 1 5 4 1 2 1 4 1 3 1 2 1 4 3 4 1 5 4 6 1 6 1 7 1 7 1 8 1 8 2 9 1 @MOLECULE FDBF00977 19 19 0 0 0 SMALL GASTEIGER @ATOM 1 N 1.1340 -2.3470 -1.0290 N.ar 1 UNK -0.2587 2 C 0.9340 -1.1200 -0.5060 C.ar 1 UNK 0.0561 3 C1 1.9290 -0.3250 0.0320 C.ar 1 UNK -0.0283 4 C2 3.2250 -0.8270 0.0330 C.ar 1 UNK -0.0557 5 C3 3.4780 -2.0880 -0.4960 C.ar 1 UNK -0.0433 6 C4 2.4070 -2.8010 -1.0100 C.ar 1 UNK 0.0279 7 C5 1.6340 1.0250 0.5940 C.3 1 UNK -0.0380 8 C6 -0.4850 -0.6310 -0.5370 C.3 1 UNK 0.0620 9 S -1.3870 -1.1000 0.9640 S.3 1 UNK -0.0052 10 O -1.5800 -2.5910 0.9120 O.3 1 UNK -0.3285 11 H 3.9972 -0.2657 0.4251 H 1 UNK 0.0621 12 H1 4.4326 -2.4800 -0.5054 H 1 UNK 0.0633 13 H2 2.5928 -3.7371 -1.4028 H 1 UNK 0.0829 14 H3 0.5877 1.2289 0.5016 H 1 UNK 0.0278 15 H4 2.1903 1.7644 0.0567 H 1 UNK 0.0278 16 H5 1.9124 1.0500 1.6268 H 1 UNK 0.0278 17 H6 -0.9797 -1.0549 -1.3858 H 1 UNK 0.0463 18 H7 -0.4691 0.4372 -0.5973 H 1 UNK 0.0463 19 H8 -2.0614 -2.8825 1.7021 H 1 UNK 0.2273 @BOND 1 1 6 ar 2 1 2 ar 3 6 5 ar 4 8 2 1 5 8 9 1 6 2 3 ar 7 5 4 ar 8 3 4 ar 9 3 7 1 10 10 9 1 11 4 11 1 12 5 12 1 13 6 13 1 14 7 14 1 15 7 15 1 16 7 16 1 17 8 17 1 18 8 18 1 19 10 19 1 @MOLECULE FDBF00978 18 18 0 0 0 SMALL GASTEIGER @ATOM 1 C 5.3250 0.2260 -0.3400 C.3 1 UNK 0.0788 2 N 1.1340 -2.3470 -1.0290 N.ar 1 UNK -0.2628 3 C1 0.9340 -1.1200 -0.5060 C.ar 1 UNK 0.0339 4 C2 1.9290 -0.3250 0.0320 C.ar 1 UNK 0.0093 5 C3 3.2250 -0.8270 0.0330 C.ar 1 UNK 0.1259 6 C4 3.4780 -2.0880 -0.4960 C.ar 1 UNK -0.0016 7 C5 2.4070 -2.8010 -1.0100 C.ar 1 UNK 0.0310 8 C6 1.6340 1.0250 0.5940 C.3 1 UNK -0.0348 9 O 4.2560 -0.1000 0.5470 O.3 1 UNK -0.4948 10 H 6.0638 0.7943 0.1855 H 1 UNK 0.0660 11 H1 4.9465 0.8028 -1.1579 H 1 UNK 0.0660 12 H2 5.7664 -0.6746 -0.7128 H 1 UNK 0.0660 13 H3 -0.0289 -0.7487 -0.5075 H 1 UNK 0.0833 14 H4 4.4326 -2.4800 -0.5054 H 1 UNK 0.0669 15 H5 2.5928 -3.7371 -1.4028 H 1 UNK 0.0830 16 H6 0.5877 1.2289 0.5016 H 1 UNK 0.0279 17 H7 2.1903 1.7644 0.0567 H 1 UNK 0.0279 18 H8 1.9124 1.0500 1.6268 H 1 UNK 0.0279 @BOND 1 2 7 ar 2 2 3 ar 3 7 6 ar 4 3 4 ar 5 6 5 ar 6 1 9 1 7 4 5 ar 8 4 8 1 9 5 9 1 10 1 10 1 11 1 11 1 12 1 12 1 13 3 13 1 14 6 14 1 15 7 15 1 16 8 16 1 17 8 17 1 18 8 18 1 @MOLECULE FDBF00979 21 21 0 0 0 SMALL GASTEIGER @ATOM 1 C 5.3250 0.2260 -0.3400 C.3 1 UNK 0.0788 2 N 1.1340 -2.3470 -1.0290 N.ar 1 UNK -0.2597 3 C1 0.9340 -1.1200 -0.5060 C.ar 1 UNK 0.0446 4 C2 1.9290 -0.3250 0.0320 C.ar 1 UNK 0.0122 5 C3 3.2250 -0.8270 0.0330 C.ar 1 UNK 0.1261 6 C4 3.4780 -2.0880 -0.4960 C.ar 1 UNK -0.0015 7 C5 2.4070 -2.8010 -1.0100 C.ar 1 UNK 0.0313 8 C6 1.6340 1.0250 0.5940 C.3 1 UNK -0.0345 9 C7 -0.4850 -0.6310 -0.5370 C.3 1 UNK -0.0220 10 O 4.2560 -0.1000 0.5470 O.3 1 UNK -0.4947 11 H 6.0638 0.7943 0.1855 H 1 UNK 0.0660 12 H1 4.9465 0.8028 -1.1579 H 1 UNK 0.0660 13 H2 5.7664 -0.6746 -0.7128 H 1 UNK 0.0660 14 H3 4.4326 -2.4800 -0.5054 H 1 UNK 0.0669 15 H4 2.5928 -3.7371 -1.4028 H 1 UNK 0.0831 16 H5 0.5877 1.2289 0.5016 H 1 UNK 0.0279 17 H6 2.1903 1.7644 0.0567 H 1 UNK 0.0279 18 H7 1.9124 1.0500 1.6268 H 1 UNK 0.0279 19 H8 -1.1090 -1.3753 -0.9859 H 1 UNK 0.0293 20 H9 -0.5388 0.2717 -1.1089 H 1 UNK 0.0293 21 H10 -0.8186 -0.4409 0.4617 H 1 UNK 0.0293 @BOND 1 2 7 ar 2 2 3 ar 3 7 6 ar 4 9 3 1 5 3 4 ar 6 6 5 ar 7 1 10 1 8 4 5 ar 9 4 8 1 10 5 10 1 11 1 11 1 12 1 12 1 13 1 13 1 14 6 14 1 15 7 15 1 16 8 16 1 17 8 17 1 18 8 18 1 19 9 19 1 20 9 20 1 21 9 21 1 @MOLECULE FDBF00980 21 21 0 0 0 SMALL GASTEIGER @ATOM 1 C 5.3250 0.2260 -0.3400 C.3 1 UNK 0.1842 2 N 1.1340 -2.3470 -1.0290 N.ar 1 UNK -0.2628 3 C1 0.9340 -1.1200 -0.5060 C.ar 1 UNK 0.0339 4 C2 1.9290 -0.3250 0.0320 C.ar 1 UNK 0.0093 5 C3 3.2250 -0.8270 0.0330 C.ar 1 UNK 0.1267 6 C4 3.4780 -2.0880 -0.4960 C.ar 1 UNK -0.0015 7 C5 2.4070 -2.8010 -1.0100 C.ar 1 UNK 0.0310 8 C6 1.6340 1.0250 0.5940 C.3 1 UNK -0.0348 9 O 4.2560 -0.1000 0.5470 O.3 1 UNK -0.4827 10 F 5.0310 2.5200 0.0810 F 1 UNK -0.1671 11 C7 5.9470 1.5270 0.0960 C.3 1 UNK 0.4236 12 F1 6.9570 1.8860 -0.7250 F 1 UNK -0.1671 13 F2 6.4370 1.4400 1.3510 F 1 UNK -0.1671 14 H 6.0614 -0.5498 -0.3141 H 1 UNK 0.0788 15 H1 4.9497 0.3219 -1.3374 H 1 UNK 0.0788 16 H2 -0.0289 -0.7487 -0.5075 H 1 UNK 0.0833 17 H3 4.4326 -2.4800 -0.5054 H 1 UNK 0.0669 18 H4 2.5928 -3.7371 -1.4028 H 1 UNK 0.0830 19 H5 0.5877 1.2289 0.5016 H 1 UNK 0.0279 20 H6 2.1903 1.7644 0.0567 H 1 UNK 0.0279 21 H7 1.9124 1.0500 1.6268 H 1 UNK 0.0279 @BOND 1 2 7 ar 2 2 3 ar 3 7 6 ar 4 12 11 1 5 3 4 ar 6 6 5 ar 7 1 11 1 8 1 9 1 9 4 5 ar 10 4 8 1 11 5 9 1 12 10 11 1 13 11 13 1 14 1 14 1 15 1 15 1 16 3 16 1 17 6 17 1 18 7 18 1 19 8 19 1 20 8 20 1 21 8 21 1 @MOLECULE FDBF00981 19 19 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.4310 -0.0270 -0.1050 C.3 1 UNK -0.0428 2 N -0.0120 0.2810 -0.2750 N.4 1 UNK 0.2361 3 C1 0.5000 1.0540 0.8630 C.3 1 UNK -0.0284 4 C2 1.9460 1.5010 0.5960 C.3 1 UNK 0.0059 5 C3 2.8010 0.3950 0.0440 C.2 1 UNK -0.0780 6 C4 2.2580 -0.7370 -0.4280 C.2 1 UNK -0.0432 7 C5 0.7700 -0.9520 -0.4650 C.3 1 UNK -0.0133 8 H -1.7772 -0.5896 -0.9468 H 1 UNK 0.0778 9 H1 -1.9874 0.8840 -0.0316 H 1 UNK 0.0778 10 H2 -1.5669 -0.6009 0.7878 H 1 UNK 0.0778 11 H3 0.0877 0.8541 -1.1129 H 1 UNK 0.2034 12 H4 0.4753 0.4456 1.7428 H 1 UNK 0.0817 13 H5 -0.1128 1.9204 0.9995 H 1 UNK 0.0817 14 H6 1.9311 2.3065 -0.1082 H 1 UNK 0.0359 15 H7 2.3698 1.8018 1.5313 H 1 UNK 0.0359 16 H8 3.8266 0.5089 0.0278 H 1 UNK 0.0573 17 H9 2.8802 -1.4831 -0.7763 H 1 UNK 0.0622 18 H10 0.5089 -1.6404 0.3114 H 1 UNK 0.0861 19 H11 0.5325 -1.3254 -1.4392 H 1 UNK 0.0861 @BOND 1 7 6 1 2 7 2 1 3 6 5 2 4 2 1 1 5 2 3 1 6 5 4 1 7 4 3 1 8 1 8 1 9 1 9 1 10 1 10 1 11 2 11 1 12 3 12 1 13 3 13 1 14 4 14 1 15 4 15 1 16 5 16 1 17 6 17 1 18 7 18 1 19 7 19 1 @MOLECULE FDBF00982 30 32 0 0 0 SMALL GASTEIGER @ATOM 1 N -0.0120 0.2810 -0.2750 N.4 1 UNK 0.2302 2 C 0.5000 1.0540 0.8630 C.3 1 UNK -0.0279 3 C1 1.9460 1.5010 0.5960 C.3 1 UNK 0.0283 4 C2 2.8010 0.3950 0.0440 C.2 1 UNK 0.0347 5 C3 2.2580 -0.7370 -0.4280 C.2 1 UNK -0.0195 6 C4 0.7700 -0.9520 -0.4650 C.3 1 UNK -0.0129 7 O 4.3270 2.9590 -0.1810 O.2 1 UNK -0.2462 8 C5 4.8240 1.8480 -0.0530 C.ar 1 UNK 0.3318 9 N1 4.1530 0.5860 0.0600 N.ar 1 UNK -0.2646 10 C6 5.1270 -0.4220 0.1910 C.ar 1 UNK 0.0745 11 C7 6.3830 0.1810 0.1620 C.ar 1 UNK 0.0674 12 N2 6.2150 1.5560 0.0150 N.ar 1 UNK -0.3057 13 C8 7.5540 -0.5370 0.2680 C.ar 1 UNK -0.0362 14 C9 7.4360 -1.9210 0.4080 C.ar 1 UNK -0.0597 15 C10 6.1700 -2.5410 0.4380 C.ar 1 UNK -0.0597 16 C11 4.9950 -1.7890 0.3290 C.ar 1 UNK -0.0357 17 H -0.9865 0.0352 -0.1007 H 1 UNK 0.2017 18 H1 0.0658 0.8502 -1.1178 H 1 UNK 0.2017 19 H2 0.4753 0.4456 1.7428 H 1 UNK 0.0817 20 H3 -0.1128 1.9204 0.9995 H 1 UNK 0.0817 21 H4 1.9311 2.3065 -0.1082 H 1 UNK 0.0380 22 H5 2.3698 1.8018 1.5313 H 1 UNK 0.0380 23 H6 2.8802 -1.4831 -0.7763 H 1 UNK 0.0642 24 H7 0.5089 -1.6404 0.3114 H 1 UNK 0.0861 25 H8 0.5325 -1.3254 -1.4392 H 1 UNK 0.0861 26 H9 6.9414 2.2187 -0.0339 H 1 UNK 0.1705 27 H10 8.4757 -0.0733 0.2450 H 1 UNK 0.0639 28 H11 8.2873 -2.4984 0.4907 H 1 UNK 0.0618 29 H12 6.1090 -3.5659 0.5420 H 1 UNK 0.0618 30 H13 4.0664 -2.2387 0.3509 H 1 UNK 0.0639 @BOND 1 6 5 1 2 6 1 1 3 5 4 2 4 1 2 1 5 7 8 2 6 8 12 ar 7 8 9 ar 8 12 11 ar 9 4 9 1 10 4 3 1 11 9 10 ar 12 11 10 ar 13 11 13 ar 14 10 16 ar 15 13 14 ar 16 16 15 ar 17 14 15 ar 18 3 2 1 19 1 17 1 20 1 18 1 21 2 19 1 22 2 20 1 23 3 21 1 24 3 22 1 25 5 23 1 26 6 24 1 27 6 25 1 28 12 26 1 29 13 27 1 30 14 28 1 31 15 29 1 32 16 30 1 @MOLECULE FDBF00983 14 14 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 0.1502 3 F -9.2010 -0.3480 1.6250 F 1 UNK -0.2055 4 C1 -8.0380 -0.2300 0.9720 C.ar 1 UNK 0.1234 5 C2 -7.5020 -1.3270 0.2980 C.ar 1 UNK -0.0258 6 C3 -6.2900 -1.2040 -0.3820 C.ar 1 UNK -0.0488 7 C4 -5.6460 0.0130 -0.3700 C.ar 1 UNK 0.0144 8 C5 -6.1500 1.1130 0.2860 C.ar 1 UNK -0.0488 9 C6 -7.3620 0.9910 0.9660 C.ar 1 UNK -0.0258 10 H -3.7174 -0.6649 -1.1883 H 1 UNK 0.1081 11 H1 -8.0019 -2.2298 0.3022 H 1 UNK 0.0646 12 H2 -5.8842 -2.0092 -0.8840 H 1 UNK 0.0625 13 H3 -5.6411 2.0107 0.2751 H 1 UNK 0.0625 14 H4 -7.7585 1.8031 1.4643 H 1 UNK 0.0646 @BOND 1 1 2 2 2 2 7 1 3 6 7 ar 4 6 5 ar 5 7 8 ar 6 8 9 ar 7 5 4 ar 8 9 4 ar 9 4 3 1 10 2 10 1 11 5 11 1 12 6 12 1 13 8 13 1 14 9 14 1 @MOLECULE FDBF00984 33 35 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.4310 -0.0270 -0.1050 C.3 1 UNK -0.0428 2 N -0.0120 0.2810 -0.2750 N.4 1 UNK 0.2362 3 C1 0.5000 1.0540 0.8630 C.3 1 UNK -0.0264 4 C2 1.9460 1.5010 0.5960 C.3 1 UNK 0.0284 5 C3 2.8010 0.3950 0.0440 C.2 1 UNK 0.0347 6 C4 2.2580 -0.7370 -0.4280 C.2 1 UNK -0.0194 7 C5 0.7700 -0.9520 -0.4650 C.3 1 UNK -0.0113 8 O 4.3270 2.9590 -0.1810 O.2 1 UNK -0.2462 9 C6 4.8240 1.8480 -0.0530 C.ar 1 UNK 0.3318 10 N1 4.1530 0.5860 0.0600 N.ar 1 UNK -0.2646 11 C7 5.1270 -0.4220 0.1910 C.ar 1 UNK 0.0745 12 C8 6.3830 0.1810 0.1620 C.ar 1 UNK 0.0674 13 N2 6.2150 1.5560 0.0150 N.ar 1 UNK -0.3057 14 C9 7.5540 -0.5370 0.2680 C.ar 1 UNK -0.0362 15 C10 7.4360 -1.9210 0.4080 C.ar 1 UNK -0.0597 16 C11 6.1700 -2.5410 0.4380 C.ar 1 UNK -0.0597 17 C12 4.9950 -1.7890 0.3290 C.ar 1 UNK -0.0357 18 H -1.7772 -0.5896 -0.9468 H 1 UNK 0.0778 19 H1 -1.9874 0.8840 -0.0316 H 1 UNK 0.0778 20 H2 -1.5669 -0.6009 0.7878 H 1 UNK 0.0778 21 H3 0.0877 0.8541 -1.1129 H 1 UNK 0.2034 22 H4 0.4753 0.4456 1.7428 H 1 UNK 0.0818 23 H5 -0.1128 1.9204 0.9995 H 1 UNK 0.0818 24 H6 1.9311 2.3065 -0.1082 H 1 UNK 0.0380 25 H7 2.3698 1.8018 1.5313 H 1 UNK 0.0380 26 H8 2.8802 -1.4831 -0.7763 H 1 UNK 0.0642 27 H9 0.5089 -1.6404 0.3114 H 1 UNK 0.0862 28 H10 0.5325 -1.3254 -1.4392 H 1 UNK 0.0862 29 H11 6.9414 2.2187 -0.0339 H 1 UNK 0.1705 30 H12 8.4757 -0.0733 0.2450 H 1 UNK 0.0639 31 H13 8.2873 -2.4984 0.4907 H 1 UNK 0.0618 32 H14 6.1090 -3.5659 0.5420 H 1 UNK 0.0618 33 H15 4.0664 -2.2387 0.3509 H 1 UNK 0.0639 @BOND 1 7 6 1 2 7 2 1 3 6 5 2 4 2 1 1 5 2 3 1 6 8 9 2 7 9 13 ar 8 9 10 ar 9 13 12 ar 10 5 10 1 11 5 4 1 12 10 11 ar 13 12 11 ar 14 12 14 ar 15 11 17 ar 16 14 15 ar 17 17 16 ar 18 15 16 ar 19 4 3 1 20 1 18 1 21 1 19 1 22 1 20 1 23 2 21 1 24 3 22 1 25 3 23 1 26 4 24 1 27 4 25 1 28 6 26 1 29 7 27 1 30 7 28 1 31 13 29 1 32 14 30 1 33 15 31 1 34 16 32 1 35 17 33 1 @MOLECULE FDBF00985 17 17 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.4570 -1.0810 -1.2220 C.3 1 UNK -0.0014 2 O -4.0520 1.2290 -1.5920 O.2 1 UNK -0.2924 3 C1 -4.3520 0.1440 -1.0990 C.2 1 UNK 0.1601 4 F -9.2010 -0.3480 1.6250 F 1 UNK -0.2055 5 C2 -8.0380 -0.2300 0.9720 C.ar 1 UNK 0.1234 6 C3 -7.5020 -1.3270 0.2980 C.ar 1 UNK -0.0258 7 C4 -6.2900 -1.2040 -0.3820 C.ar 1 UNK -0.0486 8 C5 -5.6460 0.0130 -0.3700 C.ar 1 UNK 0.0173 9 C6 -6.1500 1.1130 0.2860 C.ar 1 UNK -0.0486 10 C7 -7.3620 0.9910 0.9660 C.ar 1 UNK -0.0258 11 H -2.5736 -0.8239 -1.7683 H 1 UNK 0.0309 12 H1 -3.9828 -1.8565 -1.7387 H 1 UNK 0.0309 13 H2 -3.1854 -1.4238 -0.2455 H 1 UNK 0.0309 14 H3 -8.0019 -2.2298 0.3022 H 1 UNK 0.0646 15 H4 -5.8842 -2.0092 -0.8840 H 1 UNK 0.0625 16 H5 -5.6411 2.0107 0.2751 H 1 UNK 0.0625 17 H6 -7.7585 1.8031 1.4643 H 1 UNK 0.0646 @BOND 1 2 3 2 2 1 3 1 3 3 8 1 4 7 8 ar 5 7 6 ar 6 8 9 ar 7 9 10 ar 8 6 5 ar 9 10 5 ar 10 5 4 1 11 1 11 1 12 1 12 1 13 1 13 1 14 6 14 1 15 7 15 1 16 9 16 1 17 10 17 1 @MOLECULE FDBF00986 22 22 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.9700 -0.7370 -1.3480 C.3 1 UNK -0.0245 2 C1 -1.4310 -0.0270 -0.1050 C.3 1 UNK -0.0345 3 N -0.0120 0.2810 -0.2750 N.4 1 UNK 0.2381 4 C2 0.5000 1.0540 0.8630 C.3 1 UNK -0.0281 5 C3 1.9460 1.5010 0.5960 C.3 1 UNK 0.0059 6 C4 2.8010 0.3950 0.0440 C.2 1 UNK -0.0780 7 C5 2.2580 -0.7370 -0.4280 C.2 1 UNK -0.0432 8 C6 0.7700 -0.9520 -0.4650 C.3 1 UNK -0.0130 9 H -3.0082 -0.9567 -1.2112 H 1 UNK 0.0281 10 H1 -1.4298 -1.6479 -1.5009 H 1 UNK 0.0281 11 H2 -1.8490 -0.1031 -2.2015 H 1 UNK 0.0281 12 H3 -1.5551 -0.6626 0.7468 H 1 UNK 0.0812 13 H4 -1.9716 0.8853 0.0380 H 1 UNK 0.0812 14 H5 0.0877 0.8541 -1.1129 H 1 UNK 0.2037 15 H6 0.4753 0.4456 1.7428 H 1 UNK 0.0817 16 H7 -0.1128 1.9204 0.9995 H 1 UNK 0.0817 17 H8 1.9311 2.3065 -0.1082 H 1 UNK 0.0359 18 H9 2.3698 1.8018 1.5313 H 1 UNK 0.0359 19 H10 3.8266 0.5089 0.0278 H 1 UNK 0.0573 20 H11 2.8802 -1.4831 -0.7763 H 1 UNK 0.0622 21 H12 0.5089 -1.6404 0.3114 H 1 UNK 0.0861 22 H13 0.5325 -1.3254 -1.4392 H 1 UNK 0.0861 @BOND 1 1 2 1 2 8 7 1 3 8 3 1 4 7 6 2 5 3 2 1 6 3 4 1 7 6 5 1 8 5 4 1 9 1 9 1 10 1 10 1 11 1 11 1 12 2 12 1 13 2 13 1 14 3 14 1 15 4 15 1 16 4 16 1 17 5 17 1 18 5 18 1 19 6 19 1 20 7 20 1 21 8 21 1 22 8 22 1 @MOLECULE FDBF00987 36 38 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.9700 -0.7370 -1.3480 C.3 1 UNK -0.0245 2 C1 -1.4310 -0.0270 -0.1050 C.3 1 UNK -0.0345 3 N -0.0120 0.2810 -0.2750 N.4 1 UNK 0.2382 4 C2 0.5000 1.0540 0.8630 C.3 1 UNK -0.0262 5 C3 1.9460 1.5010 0.5960 C.3 1 UNK 0.0284 6 C4 2.8010 0.3950 0.0440 C.2 1 UNK 0.0347 7 C5 2.2580 -0.7370 -0.4280 C.2 1 UNK -0.0194 8 C6 0.7700 -0.9520 -0.4650 C.3 1 UNK -0.0111 9 O 4.3270 2.9590 -0.1810 O.2 1 UNK -0.2462 10 C7 4.8240 1.8480 -0.0530 C.ar 1 UNK 0.3318 11 N1 4.1530 0.5860 0.0600 N.ar 1 UNK -0.2646 12 C8 5.1270 -0.4220 0.1910 C.ar 1 UNK 0.0745 13 C9 6.3830 0.1810 0.1620 C.ar 1 UNK 0.0674 14 N2 6.2150 1.5560 0.0150 N.ar 1 UNK -0.3057 15 C10 7.5540 -0.5370 0.2680 C.ar 1 UNK -0.0362 16 C11 7.4360 -1.9210 0.4080 C.ar 1 UNK -0.0597 17 C12 6.1700 -2.5410 0.4380 C.ar 1 UNK -0.0597 18 C13 4.9950 -1.7890 0.3290 C.ar 1 UNK -0.0357 19 H -3.0082 -0.9567 -1.2112 H 1 UNK 0.0281 20 H1 -1.4298 -1.6479 -1.5009 H 1 UNK 0.0281 21 H2 -1.8490 -0.1031 -2.2015 H 1 UNK 0.0281 22 H3 -1.5551 -0.6626 0.7468 H 1 UNK 0.0812 23 H4 -1.9716 0.8853 0.0380 H 1 UNK 0.0812 24 H5 0.0877 0.8541 -1.1129 H 1 UNK 0.2037 25 H6 0.4753 0.4456 1.7428 H 1 UNK 0.0818 26 H7 -0.1128 1.9204 0.9995 H 1 UNK 0.0818 27 H8 1.9311 2.3065 -0.1082 H 1 UNK 0.0380 28 H9 2.3698 1.8018 1.5313 H 1 UNK 0.0380 29 H10 2.8802 -1.4831 -0.7763 H 1 UNK 0.0642 30 H11 0.5089 -1.6404 0.3114 H 1 UNK 0.0862 31 H12 0.5325 -1.3254 -1.4392 H 1 UNK 0.0862 32 H13 6.9414 2.2187 -0.0339 H 1 UNK 0.1705 33 H14 8.4757 -0.0733 0.2450 H 1 UNK 0.0639 34 H15 8.2873 -2.4984 0.4907 H 1 UNK 0.0618 35 H16 6.1090 -3.5659 0.5420 H 1 UNK 0.0618 36 H17 4.0664 -2.2387 0.3509 H 1 UNK 0.0639 @BOND 1 1 2 1 2 8 7 1 3 8 3 1 4 7 6 2 5 3 2 1 6 3 4 1 7 9 10 2 8 10 14 ar 9 10 11 ar 10 14 13 ar 11 6 11 1 12 6 5 1 13 11 12 ar 14 13 12 ar 15 13 15 ar 16 12 18 ar 17 15 16 ar 18 18 17 ar 19 16 17 ar 20 5 4 1 21 1 19 1 22 1 20 1 23 1 21 1 24 2 22 1 25 2 23 1 26 3 24 1 27 4 25 1 28 4 26 1 29 5 27 1 30 5 28 1 31 7 29 1 32 8 30 1 33 8 31 1 34 14 32 1 35 15 33 1 36 16 34 1 37 17 35 1 38 18 36 1 @MOLECULE FDBF00988 13 12 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.4570 -1.0810 -1.2220 C.3 1 UNK 0.0025 2 C1 -1.9700 -0.7370 -1.3480 C.3 1 UNK -0.0495 3 C2 -1.4310 -0.0270 -0.1050 C.3 1 UNK -0.0649 4 O -4.0520 1.2290 -1.5920 O.2 1 UNK -0.3010 5 C3 -4.3520 0.1440 -1.0990 C.2 1 UNK 0.1203 6 H -3.5921 -1.6886 -0.3517 H 1 UNK 0.0339 7 H1 -3.7406 -1.5909 -2.1189 H 1 UNK 0.0339 8 H2 -1.8354 -0.0974 -2.1951 H 1 UNK 0.0267 9 H3 -1.4303 -1.6540 -1.4610 H 1 UNK 0.0267 10 H4 -1.9540 0.8962 0.0333 H 1 UNK 0.0230 11 H5 -0.3869 0.1700 -0.2314 H 1 UNK 0.0230 12 H6 -1.5751 -0.6505 0.7525 H 1 UNK 0.0230 13 H7 -5.2421 0.0605 -0.5835 H 1 UNK 0.1026 @BOND 1 4 5 2 2 2 1 1 3 2 3 1 4 1 5 1 5 1 6 1 6 1 7 1 7 2 8 1 8 2 9 1 9 3 10 1 10 3 11 1 11 3 12 1 12 5 13 1 @MOLECULE FDBF00989 20 20 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.4570 -1.0810 -1.2220 C.3 1 UNK 0.0076 2 C1 -1.9700 -0.7370 -1.3480 C.3 1 UNK -0.0582 3 O -4.0520 1.2290 -1.5920 O.2 1 UNK -0.2921 4 C2 -4.3520 0.1440 -1.0990 C.2 1 UNK 0.1629 5 F -9.2010 -0.3480 1.6250 F 1 UNK -0.2055 6 C3 -8.0380 -0.2300 0.9720 C.ar 1 UNK 0.1234 7 C4 -7.5020 -1.3270 0.2980 C.ar 1 UNK -0.0258 8 C5 -6.2900 -1.2040 -0.3820 C.ar 1 UNK -0.0486 9 C6 -5.6460 0.0130 -0.3700 C.ar 1 UNK 0.0176 10 C7 -6.1500 1.1130 0.2860 C.ar 1 UNK -0.0486 11 C8 -7.3620 0.9910 0.9660 C.ar 1 UNK -0.0258 12 H -3.5921 -1.6886 -0.3517 H 1 UNK 0.0342 13 H1 -3.7406 -1.5909 -2.1189 H 1 UNK 0.0342 14 H2 -1.6467 -0.2238 -0.4665 H 1 UNK 0.0234 15 H3 -1.8202 -0.1092 -2.2014 H 1 UNK 0.0234 16 H4 -1.4041 -1.6377 -1.4641 H 1 UNK 0.0234 17 H5 -8.0019 -2.2298 0.3022 H 1 UNK 0.0646 18 H6 -5.8842 -2.0092 -0.8840 H 1 UNK 0.0625 19 H7 -5.6411 2.0107 0.2751 H 1 UNK 0.0625 20 H8 -7.7585 1.8031 1.4643 H 1 UNK 0.0646 @BOND 1 3 4 2 2 2 1 1 3 1 4 1 4 4 9 1 5 8 9 ar 6 8 7 ar 7 9 10 ar 8 10 11 ar 9 7 6 ar 10 11 6 ar 11 6 5 1 12 1 12 1 13 1 13 1 14 2 14 1 15 2 15 1 16 2 16 1 17 7 17 1 18 8 18 1 19 10 19 1 20 11 20 1 @MOLECULE FDBF00990 25 25 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.4570 -1.0810 -1.2220 C.3 1 UNK -0.0605 2 C1 -1.9700 -0.7370 -1.3480 C.3 1 UNK -0.0153 3 C2 -1.4310 -0.0270 -0.1050 C.3 1 UNK -0.0318 4 N -0.0120 0.2810 -0.2750 N.4 1 UNK 0.2383 5 C3 0.5000 1.0540 0.8630 C.3 1 UNK -0.0281 6 C4 1.9460 1.5010 0.5960 C.3 1 UNK 0.0059 7 C5 2.8010 0.3950 0.0440 C.2 1 UNK -0.0780 8 C6 2.2580 -0.7370 -0.4280 C.2 1 UNK -0.0432 9 C7 0.7700 -0.9520 -0.4650 C.3 1 UNK -0.0130 10 H -3.7857 -1.5743 -2.1128 H 1 UNK 0.0232 11 H1 -4.0206 -0.1821 -1.0834 H 1 UNK 0.0232 12 H2 -3.6037 -1.7270 -0.3817 H 1 UNK 0.0232 13 H3 -1.8354 -0.0974 -2.1951 H 1 UNK 0.0314 14 H4 -1.4303 -1.6540 -1.4610 H 1 UNK 0.0314 15 H5 -1.5551 -0.6626 0.7468 H 1 UNK 0.0814 16 H6 -1.9716 0.8853 0.0380 H 1 UNK 0.0814 17 H7 0.0877 0.8541 -1.1129 H 1 UNK 0.2037 18 H8 0.4753 0.4456 1.7428 H 1 UNK 0.0817 19 H9 -0.1128 1.9204 0.9995 H 1 UNK 0.0817 20 H10 1.9311 2.3065 -0.1082 H 1 UNK 0.0359 21 H11 2.3698 1.8018 1.5313 H 1 UNK 0.0359 22 H12 3.8266 0.5089 0.0278 H 1 UNK 0.0573 23 H13 2.8802 -1.4831 -0.7763 H 1 UNK 0.0622 24 H14 0.5089 -1.6404 0.3114 H 1 UNK 0.0861 25 H15 0.5325 -1.3254 -1.4392 H 1 UNK 0.0861 @BOND 1 2 1 1 2 2 3 1 3 9 8 1 4 9 4 1 5 8 7 2 6 4 3 1 7 4 5 1 8 7 6 1 9 6 5 1 10 1 10 1 11 1 11 1 12 1 12 1 13 2 13 1 14 2 14 1 15 3 15 1 16 3 16 1 17 4 17 1 18 5 18 1 19 5 19 1 20 6 20 1 21 6 21 1 22 7 22 1 23 8 23 1 24 9 24 1 25 9 25 1 @MOLECULE FDBF00991 39 41 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.4570 -1.0810 -1.2220 C.3 1 UNK -0.0605 2 C1 -1.9700 -0.7370 -1.3480 C.3 1 UNK -0.0153 3 C2 -1.4310 -0.0270 -0.1050 C.3 1 UNK -0.0318 4 N -0.0120 0.2810 -0.2750 N.4 1 UNK 0.2384 5 C3 0.5000 1.0540 0.8630 C.3 1 UNK -0.0261 6 C4 1.9460 1.5010 0.5960 C.3 1 UNK 0.0284 7 C5 2.8010 0.3950 0.0440 C.2 1 UNK 0.0347 8 C6 2.2580 -0.7370 -0.4280 C.2 1 UNK -0.0194 9 C7 0.7700 -0.9520 -0.4650 C.3 1 UNK -0.0111 10 O 4.3270 2.9590 -0.1810 O.2 1 UNK -0.2462 11 C8 4.8240 1.8480 -0.0530 C.ar 1 UNK 0.3318 12 N1 4.1530 0.5860 0.0600 N.ar 1 UNK -0.2646 13 C9 5.1270 -0.4220 0.1910 C.ar 1 UNK 0.0745 14 C10 6.3830 0.1810 0.1620 C.ar 1 UNK 0.0674 15 N2 6.2150 1.5560 0.0150 N.ar 1 UNK -0.3057 16 C11 7.5540 -0.5370 0.2680 C.ar 1 UNK -0.0362 17 C12 7.4360 -1.9210 0.4080 C.ar 1 UNK -0.0597 18 C13 6.1700 -2.5410 0.4380 C.ar 1 UNK -0.0597 19 C14 4.9950 -1.7890 0.3290 C.ar 1 UNK -0.0357 20 H -3.7857 -1.5743 -2.1128 H 1 UNK 0.0232 21 H1 -4.0206 -0.1821 -1.0834 H 1 UNK 0.0232 22 H2 -3.6037 -1.7270 -0.3817 H 1 UNK 0.0232 23 H3 -1.8354 -0.0974 -2.1951 H 1 UNK 0.0314 24 H4 -1.4303 -1.6540 -1.4610 H 1 UNK 0.0314 25 H5 -1.5551 -0.6626 0.7468 H 1 UNK 0.0814 26 H6 -1.9716 0.8853 0.0380 H 1 UNK 0.0814 27 H7 0.0877 0.8541 -1.1129 H 1 UNK 0.2037 28 H8 0.4753 0.4456 1.7428 H 1 UNK 0.0818 29 H9 -0.1128 1.9204 0.9995 H 1 UNK 0.0818 30 H10 1.9311 2.3065 -0.1082 H 1 UNK 0.0380 31 H11 2.3698 1.8018 1.5313 H 1 UNK 0.0380 32 H12 2.8802 -1.4831 -0.7763 H 1 UNK 0.0642 33 H13 0.5089 -1.6404 0.3114 H 1 UNK 0.0862 34 H14 0.5325 -1.3254 -1.4392 H 1 UNK 0.0862 35 H15 6.9414 2.2187 -0.0339 H 1 UNK 0.1705 36 H16 8.4757 -0.0733 0.2450 H 1 UNK 0.0639 37 H17 8.2873 -2.4984 0.4907 H 1 UNK 0.0618 38 H18 6.1090 -3.5659 0.5420 H 1 UNK 0.0618 39 H19 4.0664 -2.2387 0.3509 H 1 UNK 0.0639 @BOND 1 2 1 1 2 2 3 1 3 9 8 1 4 9 4 1 5 8 7 2 6 4 3 1 7 4 5 1 8 10 11 2 9 11 15 ar 10 11 12 ar 11 15 14 ar 12 7 12 1 13 7 6 1 14 12 13 ar 15 14 13 ar 16 14 16 ar 17 13 19 ar 18 16 17 ar 19 19 18 ar 20 17 18 ar 21 6 5 1 22 1 20 1 23 1 21 1 24 1 22 1 25 2 23 1 26 2 24 1 27 3 25 1 28 3 26 1 29 4 27 1 30 5 28 1 31 5 29 1 32 6 30 1 33 6 31 1 34 8 32 1 35 9 33 1 36 9 34 1 37 15 35 1 38 16 36 1 39 17 37 1 40 18 38 1 41 19 39 1 @MOLECULE FDBF00992 16 17 0 0 0 SMALL GASTEIGER @ATOM 1 O 4.3270 2.9590 -0.1810 O.2 1 UNK -0.2468 2 C 4.8240 1.8480 -0.0530 C.ar 1 UNK 0.3250 3 N 4.1530 0.5860 0.0600 N.ar 1 UNK -0.3061 4 C1 5.1270 -0.4220 0.1910 C.ar 1 UNK 0.0668 5 C2 6.3830 0.1810 0.1620 C.ar 1 UNK 0.0668 6 N1 6.2150 1.5560 0.0150 N.ar 1 UNK -0.3061 7 C3 7.5540 -0.5370 0.2680 C.ar 1 UNK -0.0362 8 C4 7.4360 -1.9210 0.4080 C.ar 1 UNK -0.0597 9 C5 6.1700 -2.5410 0.4380 C.ar 1 UNK -0.0597 10 C6 4.9950 -1.7890 0.3290 C.ar 1 UNK -0.0362 11 H 3.1783 0.4480 0.0480 H 1 UNK 0.1704 12 H1 6.9414 2.2187 -0.0339 H 1 UNK 0.1704 13 H2 8.4757 -0.0733 0.2450 H 1 UNK 0.0639 14 H3 8.2873 -2.4984 0.4907 H 1 UNK 0.0618 15 H4 6.1090 -3.5659 0.5420 H 1 UNK 0.0618 16 H5 4.0664 -2.2387 0.3509 H 1 UNK 0.0639 @BOND 1 1 2 2 2 2 3 ar 3 2 6 ar 4 3 4 ar 5 4 5 ar 6 4 10 ar 7 5 6 ar 8 5 7 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar 12 3 11 1 13 6 12 1 14 7 13 1 15 8 14 1 16 9 15 1 17 10 16 1 @MOLECULE FDBF00993 16 16 0 0 0 SMALL GASTEIGER @ATOM 1 N -0.0120 0.2810 -0.2750 N.4 1 UNK 0.2301 2 C 0.5000 1.0540 0.8630 C.3 1 UNK -0.0299 3 C1 1.9460 1.5010 0.5960 C.3 1 UNK 0.0058 4 C2 2.8010 0.3950 0.0440 C.2 1 UNK -0.0780 5 C3 2.2580 -0.7370 -0.4280 C.2 1 UNK -0.0433 6 C4 0.7700 -0.9520 -0.4650 C.3 1 UNK -0.0148 7 H 0.0495 0.8493 -1.1198 H 1 UNK 0.2017 8 H1 -0.9818 0.0269 -0.0872 H 1 UNK 0.2017 9 H2 0.4753 0.4456 1.7428 H 1 UNK 0.0817 10 H3 -0.1128 1.9204 0.9995 H 1 UNK 0.0817 11 H4 2.3753 1.8394 1.5158 H 1 UNK 0.0359 12 H5 1.9139 2.2812 -0.1355 H 1 UNK 0.0359 13 H6 3.8266 0.5089 0.0278 H 1 UNK 0.0573 14 H7 2.8802 -1.4831 -0.7763 H 1 UNK 0.0622 15 H8 0.5130 -1.3717 -1.4151 H 1 UNK 0.0861 16 H9 0.5283 -1.6036 0.3486 H 1 UNK 0.0861 @BOND 1 1 2 1 2 1 6 1 3 2 3 1 4 3 4 1 5 4 5 2 6 5 6 1 7 1 7 1 8 1 8 1 9 2 9 1 10 2 10 1 11 3 11 1 12 3 12 1 13 4 13 1 14 5 14 1 15 6 15 1 16 6 16 1 @MOLECULE FDBF00994 15 15 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.6870 -1.6260 -0.1080 O.3 1 UNK -0.3650 2 O1 0.0290 -1.6370 -2.3670 O.3 1 UNK -0.3489 3 C -0.1410 -2.2570 -1.0770 C.3 1 UNK 0.1824 4 C1 -1.5990 -2.0500 -0.6970 C.3 1 UNK 0.1078 5 C2 -1.8850 -0.7090 -1.3420 C.3 1 UNK 0.0015 6 C3 -1.1280 -0.8310 -2.6540 C.3 1 UNK 0.0533 7 O2 -2.3960 -3.0610 -1.3060 O.3 1 UNK -0.3867 8 H 1.6186 -1.7549 -0.3455 H 1 UNK 0.2126 9 H1 0.1242 -3.2930 -1.1141 H 1 UNK 0.0934 10 H2 -1.7992 -2.0871 0.3534 H 1 UNK 0.0644 11 H3 -2.9331 -0.5714 -1.5077 H 1 UNK 0.0314 12 H4 -1.5913 0.1307 -0.7473 H 1 UNK 0.0314 13 H5 -1.7385 -1.3058 -3.3934 H 1 UNK 0.0562 14 H6 -0.8531 0.1283 -3.0401 H 1 UNK 0.0562 15 H7 -2.2427 -3.0603 -2.2638 H 1 UNK 0.2100 @BOND 1 6 2 1 2 6 5 1 3 2 3 1 4 5 4 1 5 7 4 1 6 3 4 1 7 3 1 1 8 1 8 1 9 3 9 1 10 4 10 1 11 5 11 1 12 5 12 1 13 6 13 1 14 6 14 1 15 7 15 1 @MOLECULE FDBF00995 18 18 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.6920 0.5060 -3.2250 C.3 1 UNK 0.0705 2 O 0.0100 0.2810 -4.4360 O.3 1 UNK -0.3925 3 O1 0.0290 -1.6370 -2.3670 O.3 1 UNK -0.3717 4 C1 -0.1410 -2.2570 -1.0770 C.3 1 UNK 0.0741 5 C2 -1.5990 -2.0500 -0.6970 C.3 1 UNK 0.0809 6 C3 -1.8850 -0.7090 -1.3420 C.3 1 UNK 0.0038 7 C4 -1.1280 -0.8310 -2.6540 C.3 1 UNK 0.0842 8 O2 -2.3960 -3.0610 -1.3060 O.3 1 UNK -0.3894 9 H -1.5524 1.1128 -3.4160 H 1 UNK 0.0583 10 H1 -0.0571 1.0092 -2.5259 H 1 UNK 0.0583 11 H2 -0.5698 -0.1751 -5.0659 H 1 UNK 0.2095 12 H3 0.4998 -1.7945 -0.3556 H 1 UNK 0.0586 13 H4 0.1108 -3.2965 -1.1072 H 1 UNK 0.0586 14 H5 -1.7992 -2.0871 0.3534 H 1 UNK 0.0617 15 H6 -2.9331 -0.5714 -1.5077 H 1 UNK 0.0317 16 H7 -1.5913 0.1307 -0.7473 H 1 UNK 0.0317 17 H8 -1.7678 -1.2636 -3.3946 H 1 UNK 0.0620 18 H9 -2.2427 -3.0603 -2.2638 H 1 UNK 0.2099 @BOND 1 2 1 1 2 1 7 1 3 7 3 1 4 7 6 1 5 3 4 1 6 6 5 1 7 8 5 1 8 4 5 1 9 1 9 1 10 1 10 1 11 2 11 1 12 4 12 1 13 4 13 1 14 5 14 1 15 6 15 1 16 6 16 1 17 7 17 1 18 8 18 1 @MOLECULE FDBF00996 14 14 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.0290 -1.6370 -2.3670 O.3 1 UNK -0.3771 2 C -0.1410 -2.2570 -1.0770 C.3 1 UNK 0.0736 3 C1 -1.5990 -2.0500 -0.6970 C.3 1 UNK 0.0806 4 C2 -1.8850 -0.7090 -1.3420 C.3 1 UNK -0.0012 5 C3 -1.1280 -0.8310 -2.6540 C.3 1 UNK 0.0502 6 O1 -2.3960 -3.0610 -1.3060 O.3 1 UNK -0.3894 7 H 0.4998 -1.7945 -0.3556 H 1 UNK 0.0585 8 H1 0.1108 -3.2965 -1.1072 H 1 UNK 0.0585 9 H2 -1.7992 -2.0871 0.3534 H 1 UNK 0.0617 10 H3 -1.5089 0.0977 -0.7481 H 1 UNK 0.0313 11 H4 -2.9271 -0.4969 -1.4597 H 1 UNK 0.0313 12 H5 -1.7385 -1.3058 -3.3934 H 1 UNK 0.0560 13 H6 -0.8531 0.1283 -3.0401 H 1 UNK 0.0560 14 H7 -2.2427 -3.0603 -2.2638 H 1 UNK 0.2099 @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 2 7 1 8 2 8 1 9 3 9 1 10 4 10 1 11 4 11 1 12 5 12 1 13 5 13 1 14 6 14 1 @MOLECULE FDBF00997 31 32 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.2150 0.8980 -0.1370 C.ar 1 UNK -0.0439 2 C1 -0.7880 1.5380 -1.2330 C.ar 1 UNK -0.0583 3 C2 -1.1960 2.8670 -1.1250 C.ar 1 UNK -0.0615 4 C3 -1.0300 3.5520 0.0790 C.ar 1 UNK -0.0617 5 C4 -0.4560 2.9070 1.1750 C.ar 1 UNK -0.0615 6 C5 -0.0480 1.5770 1.0660 C.ar 1 UNK -0.0583 7 N 3.1580 -0.9260 0.2210 N.4 1 UNK 0.2331 8 C6 2.6720 -0.2510 -0.9870 C.3 1 UNK -0.0316 9 C7 1.2870 -0.7730 -1.3790 C.3 1 UNK -0.0055 10 C8 0.2340 -0.5660 -0.2570 C.3 1 UNK -0.0063 11 C9 0.8300 -1.2030 1.0280 C.3 1 UNK -0.0055 12 C10 2.2470 -0.7110 1.3510 C.3 1 UNK -0.0316 13 C11 4.5080 -0.4730 0.5560 C.3 1 UNK -0.0431 14 H -0.9104 1.0300 -2.1229 H 1 UNK 0.0620 15 H1 -1.6207 3.3439 -1.9357 H 1 UNK 0.0618 16 H2 -1.3317 4.5357 0.1589 H 1 UNK 0.0618 17 H3 -0.3332 3.4133 2.0659 H 1 UNK 0.0618 18 H4 0.3766 1.0982 1.8756 H 1 UNK 0.0620 19 H5 3.1901 -1.9273 0.0293 H 1 UNK 0.2030 20 H6 2.6111 0.8010 -0.8011 H 1 UNK 0.0814 21 H7 3.3531 -0.4477 -1.7884 H 1 UNK 0.0814 22 H8 1.3619 -1.8192 -1.5905 H 1 UNK 0.0323 23 H9 0.9619 -0.2206 -2.2358 H 1 UNK 0.0323 24 H10 -0.6904 -1.0580 -0.4766 H 1 UNK 0.0352 25 H11 0.8611 -2.2645 0.8973 H 1 UNK 0.0323 26 H12 0.2015 -0.9143 1.8445 H 1 UNK 0.0323 27 H13 2.2101 0.3347 1.5745 H 1 UNK 0.0814 28 H14 2.6134 -1.2654 2.1896 H 1 UNK 0.0814 29 H15 4.4914 0.5772 0.7602 H 1 UNK 0.0777 30 H16 5.1635 -0.6659 -0.2674 H 1 UNK 0.0777 31 H17 4.8565 -0.9989 1.4202 H 1 UNK 0.0777 @BOND 1 9 8 1 2 9 10 1 3 2 3 ar 4 2 1 ar 5 3 4 ar 6 8 7 1 7 10 1 1 8 10 11 1 9 1 6 ar 10 4 5 ar 11 7 13 1 12 7 12 1 13 11 12 1 14 6 5 ar 15 2 14 1 16 3 15 1 17 4 16 1 18 5 17 1 19 6 18 1 20 7 19 1 21 8 20 1 22 8 21 1 23 9 22 1 24 9 23 1 25 10 24 1 26 11 25 1 27 11 26 1 28 12 27 1 29 12 28 1 30 13 29 1 31 13 30 1 32 13 31 1 @MOLECULE FDBF00998 30 30 0 0 0 SMALL GASTEIGER @ATOM 1 N 3.1580 -0.9260 0.2210 N.4 1 UNK 0.2331 2 C 2.6720 -0.2510 -0.9870 C.3 1 UNK -0.0314 3 C1 1.2870 -0.7730 -1.3790 C.3 1 UNK 0.0006 4 C2 0.2340 -0.5660 -0.2570 C.3 1 UNK 0.0660 5 C3 0.8300 -1.2030 1.0280 C.3 1 UNK 0.0006 6 C4 2.2470 -0.7110 1.3510 C.3 1 UNK -0.0314 7 C5 4.5080 -0.4730 0.5560 C.3 1 UNK -0.0431 8 O -1.9230 -1.2580 0.3730 O.3 1 UNK -0.4647 9 C6 -0.9860 -1.3900 -0.6080 C.2 1 UNK 0.3106 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 0.0897 12 C8 -4.0670 -1.7390 1.3350 C.3 1 UNK -0.0306 13 H 3.1901 -1.9273 0.0293 H 1 UNK 0.2030 14 H1 2.6111 0.8010 -0.8011 H 1 UNK 0.0814 15 H2 3.3531 -0.4477 -1.7884 H 1 UNK 0.0814 16 H3 1.3619 -1.8192 -1.5905 H 1 UNK 0.0325 17 H4 0.9619 -0.2206 -2.2358 H 1 UNK 0.0325 18 H5 -0.0094 0.4689 -0.1360 H 1 UNK 0.0417 19 H6 0.8611 -2.2645 0.8973 H 1 UNK 0.0325 20 H7 0.2015 -0.9143 1.8445 H 1 UNK 0.0325 21 H8 2.2101 0.3347 1.5745 H 1 UNK 0.0814 22 H9 2.6134 -1.2654 2.1896 H 1 UNK 0.0814 23 H10 4.4914 0.5772 0.7602 H 1 UNK 0.0777 24 H11 5.1635 -0.6659 -0.2674 H 1 UNK 0.0777 25 H12 4.8565 -0.9989 1.4202 H 1 UNK 0.0777 26 H13 -2.9195 -3.0334 0.0983 H 1 UNK 0.0694 27 H14 -3.6028 -1.6654 -0.7407 H 1 UNK 0.0694 28 H15 -3.5974 -2.0629 2.2402 H 1 UNK 0.0262 29 H16 -4.9760 -2.2845 1.1898 H 1 UNK 0.0262 30 H17 -4.2851 -0.6935 1.4007 H 1 UNK 0.0262 @BOND 1 10 9 2 2 3 2 1 3 3 4 1 4 2 1 1 5 9 4 1 6 9 8 1 7 4 5 1 8 11 8 1 9 11 12 1 10 1 7 1 11 1 6 1 12 5 6 1 13 1 13 1 14 2 14 1 15 2 15 1 16 3 16 1 17 3 17 1 18 4 18 1 19 5 19 1 20 5 20 1 21 6 21 1 22 6 22 1 23 7 23 1 24 7 24 1 25 7 25 1 26 11 26 1 27 11 27 1 28 12 28 1 29 12 29 1 30 12 30 1 @MOLECULE FDBF00999 26 27 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 0.2822 3 N -3.7740 -0.4870 -0.5560 N.am 1 UNK -0.2849 4 C1 -2.9720 0.6450 -0.0770 C.3 1 UNK 0.0553 5 C2 -1.5370 0.6030 -0.6020 C.3 1 UNK -0.0174 6 N1 -0.8970 -0.6700 -0.2590 N.4 1 UNK 0.2292 7 C3 -1.7510 -1.8500 -0.0920 C.3 1 UNK -0.0174 8 C4 -3.0380 -1.7000 -0.9020 C.3 1 UNK 0.0553 9 O1 -5.4960 0.7230 1.3050 O.2 1 UNK -0.4583 10 C5 -5.9520 0.4630 0.0570 C.ar 1 UNK 0.1892 11 C6 -7.1160 1.1360 -0.1980 C.ar 1 UNK -0.0113 12 C7 -7.4030 1.8680 0.9790 C.ar 1 UNK -0.0231 13 C8 -6.3880 1.5830 1.8630 C.ar 1 UNK 0.0928 14 H -3.4313 1.5546 -0.4035 H 1 UNK 0.0517 15 H1 -2.9316 0.5888 0.9908 H 1 UNK 0.0517 16 H2 -1.5489 0.7147 -1.6661 H 1 UNK 0.0829 17 H3 -0.9824 1.3993 -0.1513 H 1 UNK 0.0829 18 H4 -0.3977 -0.5308 0.6195 H 1 UNK 0.2015 19 H5 -0.3177 -0.8890 -1.0695 H 1 UNK 0.2015 20 H6 -1.2225 -2.7173 -0.4286 H 1 UNK 0.0829 21 H7 -2.0038 -1.9498 0.9429 H 1 UNK 0.0829 22 H8 -2.7878 -1.6656 -1.9418 H 1 UNK 0.0517 23 H9 -3.6648 -2.5377 -0.6777 H 1 UNK 0.0517 24 H10 -7.6700 1.1143 -1.0684 H 1 UNK 0.0657 25 H11 -8.2105 2.4898 1.1413 H 1 UNK 0.0649 26 H12 -6.3143 1.9688 2.8173 H 1 UNK 0.1029 @BOND 1 1 2 2 2 8 3 1 3 8 7 1 4 2 3 am 5 2 10 1 6 5 6 1 7 5 4 1 8 3 4 1 9 6 7 1 10 11 10 ar 11 11 12 ar 12 10 9 ar 13 12 13 ar 14 9 13 ar 15 4 14 1 16 4 15 1 17 5 16 1 18 5 17 1 19 6 18 1 20 6 19 1 21 7 20 1 22 7 21 1 23 8 22 1 24 8 23 1 25 11 24 1 26 12 25 1 27 13 26 1 @MOLECULE FDBF01000 19 19 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 0.2028 3 N -3.7740 -0.4870 -0.5560 N.am 1 UNK -0.2939 4 C1 -2.9720 0.6450 -0.0770 C.3 1 UNK 0.0546 5 C2 -1.5370 0.6030 -0.6020 C.3 1 UNK -0.0175 6 N1 -0.8970 -0.6700 -0.2590 N.4 1 UNK 0.2292 7 C3 -1.7510 -1.8500 -0.0920 C.3 1 UNK -0.0175 8 C4 -3.0380 -1.7000 -0.9020 C.3 1 UNK 0.0546 9 H -5.7438 0.1829 -0.1939 H 1 UNK 0.1253 10 H1 -2.9479 0.6214 0.9925 H 1 UNK 0.0517 11 H2 -3.4264 1.5439 -0.4381 H 1 UNK 0.0517 12 H3 -0.9796 1.4052 -0.1654 H 1 UNK 0.0829 13 H4 -1.5574 0.7018 -1.6672 H 1 UNK 0.0829 14 H5 -0.3977 -0.5308 0.6195 H 1 UNK 0.2015 15 H6 -0.3177 -0.8890 -1.0695 H 1 UNK 0.2015 16 H7 -1.9978 -1.9621 0.9431 H 1 UNK 0.0829 17 H8 -1.2216 -2.7118 -0.4411 H 1 UNK 0.0829 18 H9 -2.7878 -1.6656 -1.9418 H 1 UNK 0.0517 19 H10 -3.6648 -2.5377 -0.6777 H 1 UNK 0.0517 @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 7 1 8 7 8 1 9 2 9 1 10 4 10 1 11 4 11 1 12 5 12 1 13 5 13 1 14 6 14 1 15 6 15 1 16 7 16 1 17 7 17 1 18 8 18 1 19 8 19 1 @MOLECULE FDBF01001 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 O -5.4960 0.7230 1.3050 O.2 1 UNK -0.4710 2 C -5.9520 0.4630 0.0570 C.ar 1 UNK 0.0917 3 C1 -7.1160 1.1360 -0.1980 C.ar 1 UNK -0.0239 4 C2 -7.4030 1.8680 0.9790 C.ar 1 UNK -0.0239 5 C3 -6.3880 1.5830 1.8630 C.ar 1 UNK 0.0917 6 H -5.4820 -0.1626 -0.6158 H 1 UNK 0.1029 7 H1 -7.6700 1.1143 -1.0684 H 1 UNK 0.0649 8 H2 -8.2105 2.4898 1.1413 H 1 UNK 0.0649 9 H3 -6.3143 1.9688 2.8173 H 1 UNK 0.1029 @BOND 1 1 2 ar 2 1 5 ar 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 2 6 1 7 3 7 1 8 4 8 1 9 5 9 1 @MOLECULE FDBF01002 22 23 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.3170 -0.4500 -0.4670 C.ar 1 UNK -0.0612 2 C1 0.4180 0.6120 -0.5760 C.ar 1 UNK -0.0540 3 C2 -0.9500 0.4210 -0.3230 C.ar 1 UNK -0.0177 4 C3 -1.4130 -0.8650 0.0440 C.ar 1 UNK -0.0144 5 C4 -0.4950 -1.9220 0.1480 C.ar 1 UNK -0.0539 6 C5 0.8610 -1.7140 -0.1060 C.ar 1 UNK -0.0612 7 C6 -2.7820 -1.0550 0.2970 C.ar 1 UNK -0.0122 8 C7 -3.6800 0.0070 0.1890 C.ar 1 UNK 0.1207 9 C8 -3.2250 1.2710 -0.1730 C.ar 1 UNK -0.0194 10 C9 -1.8690 1.4780 -0.4270 C.ar 1 UNK -0.0506 11 O -5.0040 -0.1940 0.4360 O.3 1 UNK -0.4951 12 C10 -5.8670 0.9340 0.3060 C.3 1 UNK 0.0788 13 H 2.3204 -0.2977 -0.6542 H 1 UNK 0.0618 14 H1 0.7621 1.5470 -0.8452 H 1 UNK 0.0624 15 H2 -0.8264 -2.8622 0.4150 H 1 UNK 0.0624 16 H3 1.5266 -2.4986 -0.0260 H 1 UNK 0.0618 17 H4 -3.1267 -1.9899 0.5655 H 1 UNK 0.0660 18 H5 -3.8907 2.0555 -0.2536 H 1 UNK 0.0654 19 H6 -1.5375 2.4181 -0.6942 H 1 UNK 0.0625 20 H7 -6.8724 0.6411 0.5260 H 1 UNK 0.0660 21 H8 -5.8156 1.3089 -0.6948 H 1 UNK 0.0660 22 H9 -5.5605 1.6982 0.9893 H 1 UNK 0.0660 @BOND 1 2 1 ar 2 2 3 ar 3 1 6 ar 4 10 3 ar 5 10 9 ar 6 3 4 ar 7 9 8 ar 8 6 5 ar 9 4 5 ar 10 4 7 ar 11 8 7 ar 12 8 11 1 13 12 11 1 14 1 13 1 15 2 14 1 16 5 15 1 17 6 16 1 18 7 17 1 19 9 18 1 20 10 19 1 21 12 20 1 22 12 21 1 23 12 22 1 @MOLECULE FDBF01003 10 9 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.5390 0.1730 0.5220 C.3 1 UNK -0.0063 2 O 5.5330 0.2650 -0.8430 O.2 1 UNK -0.2980 3 C1 5.0160 0.4150 0.2630 C.2 1 UNK 0.1273 4 C2 5.8350 0.8530 1.4500 C.3 1 UNK -0.0063 5 H 3.0628 -0.1315 -0.3865 H 1 UNK 0.0306 6 H1 3.0866 1.0754 0.8767 H 1 UNK 0.0306 7 H2 3.4272 -0.5954 1.2582 H 1 UNK 0.0306 8 H3 6.8525 0.9919 1.1496 H 1 UNK 0.0306 9 H4 5.7873 0.1037 2.2123 H 1 UNK 0.0306 10 H5 5.4466 1.7744 1.8308 H 1 UNK 0.0306 @BOND 1 2 3 2 2 3 1 1 3 3 4 1 4 1 5 1 5 1 6 1 6 1 7 1 7 4 8 1 8 4 9 1 9 4 10 1 @MOLECULE FDBF01004 33 35 0 0 0 SMALL GASTEIGER @ATOM 1 C 20.6290 -10.3320 -1.2500 C.3 1 UNK 0.0332 2 C1 15.3330 -9.9300 -1.0870 C.3 1 UNK 0.1332 3 C2 14.9410 -11.2350 -0.2730 C.3 1 UNK 0.1332 4 O 14.2230 -10.0290 -0.2340 O.3 1 UNK -0.3566 5 C3 16.0610 -11.3260 0.7890 C.3 1 UNK 0.0137 6 N 16.5390 -9.9440 1.0170 N.4 1 UNK 0.2473 7 C4 16.6100 -9.4360 -0.3710 C.3 1 UNK 0.0137 8 C5 17.7880 -10.0740 -1.1420 C.3 1 UNK 0.0303 9 C6 18.2970 -11.3810 -0.4860 C.3 1 UNK 0.1134 10 C7 17.1680 -12.2100 0.1670 C.3 1 UNK 0.0303 11 C8 17.8130 -9.8600 1.7570 C.3 1 UNK -0.0408 12 C9 15.5920 -9.1610 1.8350 C.3 1 UNK -0.0408 13 O1 19.0150 -12.1870 -1.4320 O.3 1 UNK -0.4611 14 C10 20.1660 -11.6380 -1.8450 C.2 1 UNK 0.3042 15 O2 20.8340 -12.1970 -2.7000 O.2 1 UNK -0.2512 16 H 21.5593 -10.0471 -1.6953 H 1 UNK 0.0342 17 H1 20.7594 -10.4474 -0.1943 H 1 UNK 0.0342 18 H2 19.8968 -9.5748 -1.4383 H 1 UNK 0.0342 19 H3 15.4663 -9.5689 -2.0854 H 1 UNK 0.0681 20 H4 14.6512 -12.2571 -0.4002 H 1 UNK 0.0681 21 H5 15.7476 -11.7463 1.7217 H 1 UNK 0.0880 22 H6 16.7211 -8.3721 -0.3471 H 1 UNK 0.0880 23 H7 17.4652 -10.2946 -2.1380 H 1 UNK 0.0357 24 H8 18.5963 -9.3730 -1.1328 H 1 UNK 0.0357 25 H9 18.9605 -11.0797 0.2975 H 1 UNK 0.0738 26 H10 17.5925 -12.8194 0.9373 H 1 UNK 0.0357 27 H11 16.7156 -12.8014 -0.6014 H 1 UNK 0.0357 28 H12 18.5678 -10.4063 1.2309 H 1 UNK 0.0778 29 H13 17.6862 -10.2775 2.7340 H 1 UNK 0.0778 30 H14 18.1088 -8.8353 1.8427 H 1 UNK 0.0778 31 H15 14.6288 -9.1667 1.3690 H 1 UNK 0.0778 32 H16 15.9417 -8.1532 1.9188 H 1 UNK 0.0778 33 H17 15.5191 -9.5955 2.8101 H 1 UNK 0.0778 @BOND 1 15 14 2 2 14 13 1 3 14 1 1 4 13 9 1 5 8 9 1 6 8 7 1 7 2 7 1 8 2 3 1 9 2 4 1 10 9 10 1 11 7 6 1 12 3 4 1 13 3 5 1 14 10 5 1 15 5 6 1 16 6 11 1 17 6 12 1 18 1 16 1 19 1 17 1 20 1 18 1 21 2 19 1 22 3 20 1 23 5 21 1 24 7 22 1 25 8 23 1 26 8 24 1 27 9 25 1 28 10 26 1 29 10 27 1 30 11 28 1 31 11 29 1 32 11 30 1 33 12 31 1 34 12 32 1 35 12 33 1 @MOLECULE FDBF01005 30 32 0 0 0 SMALL GASTEIGER @ATOM 1 C 15.3330 -9.9300 -1.0870 C.3 1 UNK 0.1332 2 C1 14.9410 -11.2350 -0.2730 C.3 1 UNK 0.1332 3 O 14.2230 -10.0290 -0.2340 O.3 1 UNK -0.3566 4 C2 16.0610 -11.3260 0.7890 C.3 1 UNK 0.0137 5 N 16.5390 -9.9440 1.0170 N.4 1 UNK 0.2473 6 C3 16.6100 -9.4360 -0.3710 C.3 1 UNK 0.0137 7 C4 17.7880 -10.0740 -1.1420 C.3 1 UNK 0.0303 8 C5 18.2970 -11.3810 -0.4860 C.3 1 UNK 0.1132 9 C6 17.1680 -12.2100 0.1670 C.3 1 UNK 0.0303 10 C7 17.8130 -9.8600 1.7570 C.3 1 UNK -0.0408 11 C8 15.5920 -9.1610 1.8350 C.3 1 UNK -0.0408 12 O1 19.0150 -12.1870 -1.4320 O.3 1 UNK -0.4631 13 C9 20.1660 -11.6380 -1.8450 C.2 1 UNK 0.2945 14 O2 20.8340 -12.1970 -2.7000 O.2 1 UNK -0.2546 15 H 15.4663 -9.5689 -2.0854 H 1 UNK 0.0681 16 H1 14.6512 -12.2571 -0.4002 H 1 UNK 0.0681 17 H2 15.7476 -11.7463 1.7217 H 1 UNK 0.0880 18 H3 16.7211 -8.3721 -0.3471 H 1 UNK 0.0880 19 H4 18.5947 -9.3718 -1.1758 H 1 UNK 0.0357 20 H5 17.4356 -10.3213 -2.1216 H 1 UNK 0.0357 21 H6 18.9605 -11.0797 0.2975 H 1 UNK 0.0738 22 H7 16.7267 -12.8358 -0.5804 H 1 UNK 0.0357 23 H8 17.6046 -12.7846 0.9570 H 1 UNK 0.0357 24 H9 18.5678 -10.4063 1.2309 H 1 UNK 0.0778 25 H10 17.6862 -10.2775 2.7340 H 1 UNK 0.0778 26 H11 18.1088 -8.8353 1.8427 H 1 UNK 0.0778 27 H12 14.6288 -9.1667 1.3690 H 1 UNK 0.0778 28 H13 15.9417 -8.1532 1.9188 H 1 UNK 0.0778 29 H14 15.5191 -9.5955 2.8101 H 1 UNK 0.0778 30 H15 20.4868 -10.7443 -1.4408 H 1 UNK 0.1512 @BOND 1 1 2 1 2 1 6 1 3 1 3 1 4 2 3 1 5 2 4 1 6 4 5 1 7 4 9 1 8 5 6 1 9 5 10 1 10 5 11 1 11 6 7 1 12 7 8 1 13 8 9 1 14 8 12 1 15 12 13 1 16 13 14 2 17 1 15 1 18 2 16 1 19 4 17 1 20 6 18 1 21 7 19 1 22 7 20 1 23 8 21 1 24 9 22 1 25 9 23 1 26 10 24 1 27 10 25 1 28 10 26 1 29 11 27 1 30 11 28 1 31 11 29 1 32 13 30 1 @MOLECULE FDBF01006 21 22 0 0 0 SMALL GASTEIGER @ATOM 1 N -0.9660 -0.7130 0.2800 N.4 1 UNK -0.3411 2 C -1.1800 -0.2790 1.6450 C.3 1 UNK 0.0246 3 C1 -2.7180 -0.3010 1.7580 C.3 1 UNK -0.0216 4 C2 -3.2590 -0.2290 0.3050 C.3 1 UNK 0.0405 5 C3 -2.0970 -0.6900 -0.4820 C.3 1 UNK 0.0279 6 C4 -1.7640 -1.1230 -1.7380 C.3 1 UNK -0.0397 7 C5 -0.3640 -1.4110 -1.7000 C.3 1 UNK -0.0334 8 C6 0.1020 -1.1450 -0.4210 C.3 1 UNK 0.0818 9 O -4.5940 1.6940 0.6580 O.co2 1 UNK -0.5491 10 C7 -3.5900 1.1740 -0.0870 C.2 1 UNK 0.0506 11 O1 -3.0060 1.7620 -0.9840 O.co2 1 UNK -0.5491 12 O2 1.8160 -2.3540 0.6130 O.2 1 UNK -0.2942 13 C8 1.4280 -1.2830 0.0910 C.2 1 UNK 0.1665 14 H -0.7936 0.7061 1.8037 H 1 UNK 0.0492 15 H1 -0.6876 -0.8907 2.3718 H 1 UNK 0.0492 16 H2 -3.0425 -1.2045 2.2304 H 1 UNK 0.0292 17 H3 -3.0776 0.5151 2.3493 H 1 UNK 0.0292 18 H4 -4.1545 -0.7982 0.1668 H 1 UNK 0.0424 19 H5 -2.3958 -1.2215 -2.5480 H 1 UNK 0.0636 20 H6 0.2030 -1.7576 -2.4895 H 1 UNK 0.0640 21 H7 2.0795 -0.4850 0.0299 H 1 UNK 0.1097 @BOND 1 6 7 1 2 6 5 1 3 7 8 1 4 11 10 ar 5 5 1 1 6 5 4 1 7 8 13 1 8 8 1 1 9 10 4 1 10 10 9 ar 11 13 12 2 12 1 2 1 13 4 3 1 14 2 3 1 15 2 14 1 16 2 15 1 17 3 16 1 18 3 17 1 19 4 18 1 20 6 19 1 21 7 20 1 22 13 21 1 @MOLECULE FDBF01007 14 14 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.4500 -0.1750 0.0480 C.ar 1 UNK 0.0142 2 C1 2.0820 1.0190 -0.5100 C.ar 1 UNK -0.0515 3 C2 3.0280 2.0440 -0.5490 C.ar 1 UNK -0.0611 4 C3 4.3050 1.8340 -0.0290 C.ar 1 UNK -0.0617 5 C4 4.6360 0.6010 0.5310 C.ar 1 UNK -0.0611 6 C5 3.6910 -0.4240 0.5710 C.ar 1 UNK -0.0515 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 0.1502 9 H 1.1328 1.1573 -0.8907 H 1 UNK 0.0624 10 H1 2.7828 2.9572 -0.9625 H 1 UNK 0.0618 11 H2 5.0051 2.5916 -0.0588 H 1 UNK 0.0618 12 H3 5.5809 0.4466 0.9162 H 1 UNK 0.0618 13 H4 3.9200 -1.3424 0.9823 H 1 UNK 0.0624 14 H5 0.4736 -1.1670 -0.2841 H 1 UNK 0.1081 @BOND 1 3 2 ar 2 3 4 ar 3 2 1 ar 4 4 5 ar 5 1 8 1 6 1 6 ar 7 8 7 2 8 5 6 ar 9 2 9 1 10 3 10 1 11 4 11 1 12 5 12 1 13 6 13 1 14 8 14 1 @MOLECULE FDBF01008 19 20 0 0 0 SMALL GASTEIGER @ATOM 1 N -0.9660 -0.7130 0.2800 N.4 1 UNK -0.3498 2 C -1.1800 -0.2790 1.6450 C.3 1 UNK 0.0239 3 C1 -2.7180 -0.3010 1.7580 C.3 1 UNK -0.0216 4 C2 -3.2590 -0.2290 0.3050 C.3 1 UNK 0.0405 5 C3 -2.0970 -0.6900 -0.4820 C.3 1 UNK 0.0273 6 C4 -1.7640 -1.1230 -1.7380 C.3 1 UNK -0.0403 7 C5 -0.3640 -1.4110 -1.7000 C.3 1 UNK -0.0439 8 C6 0.1020 -1.1450 -0.4210 C.3 1 UNK 0.0049 9 O -4.5940 1.6940 0.6580 O.co2 1 UNK -0.5491 10 C7 -3.5900 1.1740 -0.0870 C.2 1 UNK 0.0506 11 O1 -3.0060 1.7620 -0.9840 O.co2 1 UNK -0.5491 12 H -0.7936 0.7061 1.8037 H 1 UNK 0.0492 13 H1 -0.6876 -0.8907 2.3718 H 1 UNK 0.0492 14 H2 -3.0606 0.5402 2.3236 H 1 UNK 0.0292 15 H3 -3.0600 -1.1827 2.2586 H 1 UNK 0.0292 16 H4 -4.1545 -0.7982 0.1668 H 1 UNK 0.0424 17 H5 -2.3958 -1.2215 -2.5480 H 1 UNK 0.0635 18 H6 0.2030 -1.7576 -2.4895 H 1 UNK 0.0633 19 H7 1.0685 -1.2552 -0.0763 H 1 UNK 0.0809 @BOND 1 1 2 1 2 1 5 1 3 1 8 1 4 2 3 1 5 3 4 1 6 4 5 1 7 4 10 1 8 5 6 1 9 6 7 1 10 7 8 1 11 9 10 ar 12 10 11 ar 13 2 12 1 14 2 13 1 15 3 14 1 16 3 15 1 17 4 16 1 18 6 17 1 19 7 18 1 20 8 19 1 @MOLECULE FDBF01009 21 22 0 0 0 SMALL GASTEIGER @ATOM 1 O -3.6520 2.6470 0.2900 O.3 1 UNK -0.4951 2 C -4.8940 3.1690 -0.1810 C.3 1 UNK 0.0788 3 N -2.6110 -2.6690 -0.8150 N.ar 1 UNK -0.2550 4 C1 -2.8450 -1.3730 -0.5350 C.ar 1 UNK 0.0712 5 C2 -1.9180 -0.5850 0.1790 C.ar 1 UNK 0.0038 6 C3 -0.7330 -1.1950 0.5930 C.ar 1 UNK -0.0510 7 C4 -0.4800 -2.5250 0.3110 C.ar 1 UNK -0.0430 8 C5 -1.4470 -3.2140 -0.3920 C.ar 1 UNK 0.0283 9 C6 -2.1950 0.7650 0.4530 C.ar 1 UNK -0.0108 10 C7 -3.3880 1.3400 0.0230 C.ar 1 UNK 0.1208 11 C8 -4.3060 0.5700 -0.6800 C.ar 1 UNK -0.0179 12 C9 -4.0300 -0.7720 -0.9530 C.ar 1 UNK -0.0323 13 H -4.9750 4.1998 0.0942 H 1 UNK 0.0660 14 H1 -5.7009 2.6187 0.2560 H 1 UNK 0.0660 15 H2 -4.9373 3.0798 -1.2464 H 1 UNK 0.0660 16 H3 -0.0348 -0.6451 1.1176 H 1 UNK 0.0625 17 H4 0.3943 -2.9825 0.6133 H 1 UNK 0.0633 18 H5 -1.2714 -4.2076 -0.6088 H 1 UNK 0.0830 19 H6 -1.5105 1.3335 0.9758 H 1 UNK 0.0661 20 H7 -5.1926 0.9897 -1.0008 H 1 UNK 0.0655 21 H8 -4.7208 -1.3316 -1.4771 H 1 UNK 0.0640 @BOND 1 12 11 ar 2 12 4 ar 3 3 4 ar 4 3 8 ar 5 11 10 ar 6 4 5 ar 7 8 7 ar 8 2 1 1 9 10 1 1 10 10 9 ar 11 5 9 ar 12 5 6 ar 13 7 6 ar 14 2 13 1 15 2 14 1 16 2 15 1 17 6 16 1 18 7 17 1 19 8 18 1 20 9 19 1 21 11 20 1 22 12 21 1 @MOLECULE FDBF01010 26 27 0 0 0 SMALL GASTEIGER @ATOM 1 N 1.5650 0.1240 -0.7440 N.4 1 UNK 0.2390 2 C 1.6690 -0.4430 0.6270 C.3 1 UNK 0.0030 3 C1 2.7670 0.2700 1.4450 C.3 1 UNK -0.0043 4 C2 3.4830 1.3040 0.5550 C.3 1 UNK -0.0263 5 C3 4.0190 0.6340 -0.7320 C.3 1 UNK -0.0093 6 C4 2.8600 -0.1150 -1.4290 C.3 1 UNK -0.0313 7 C5 2.4070 2.3160 0.1180 C.3 1 UNK -0.0093 8 C6 1.3270 1.5840 -0.6950 C.3 1 UNK -0.0313 9 C7 0.3240 -0.4410 1.3590 C.3 1 UNK 0.0869 10 O 0.4880 -1.0290 2.6460 O.3 1 UNK -0.3895 11 H 0.7876 -0.3178 -1.2348 H 1 UNK 0.2037 12 H1 1.9568 -1.4683 0.5225 H 1 UNK 0.0874 13 H2 2.3220 0.7671 2.2815 H 1 UNK 0.0323 14 H3 3.4762 -0.4514 1.7937 H 1 UNK 0.0323 15 H4 4.2956 1.7490 1.0904 H 1 UNK 0.0306 16 H5 4.4099 1.3819 -1.3898 H 1 UNK 0.0320 17 H6 4.7978 -0.0562 -0.4831 H 1 UNK 0.0320 18 H7 2.7856 0.2249 -2.4408 H 1 UNK 0.0814 19 H8 3.0694 -1.1637 -1.3927 H 1 UNK 0.0814 20 H9 1.9629 2.7625 0.9831 H 1 UNK 0.0320 21 H10 2.8542 3.0799 -0.4831 H 1 UNK 0.0320 22 H11 0.3736 1.7637 -0.2437 H 1 UNK 0.0814 23 H12 1.3572 1.9578 -1.6971 H 1 UNK 0.0814 24 H13 -0.3900 -1.0054 0.7964 H 1 UNK 0.0614 25 H14 -0.0245 0.5650 1.4661 H 1 UNK 0.0614 26 H15 0.8039 -1.9408 2.5470 H 1 UNK 0.2097 @BOND 1 6 1 1 2 6 5 1 3 1 8 1 4 1 2 1 5 5 4 1 6 8 7 1 7 7 4 1 8 4 3 1 9 2 9 1 10 2 3 1 11 9 10 1 12 1 11 1 13 2 12 1 14 3 13 1 15 3 14 1 16 4 15 1 17 5 16 1 18 5 17 1 19 6 18 1 20 6 19 1 21 7 20 1 22 7 21 1 23 8 22 1 24 8 23 1 25 9 24 1 26 9 25 1 27 10 26 1 @MOLECULE FDBF01011 26 27 0 0 0 SMALL GASTEIGER @ATOM 1 C 5.1850 -0.2710 -0.4640 C.2 1 UNK -0.0828 2 C1 6.4050 -0.0920 -0.9800 C.2 1 UNK -0.1022 3 N 1.5650 0.1240 -0.7440 N.4 1 UNK 0.2357 4 C2 1.6690 -0.4430 0.6270 C.3 1 UNK -0.0316 5 C3 2.7670 0.2700 1.4450 C.3 1 UNK -0.0088 6 C4 3.4830 1.3040 0.5550 C.3 1 UNK -0.0203 7 C5 4.0190 0.6340 -0.7320 C.3 1 UNK 0.0202 8 C6 2.8600 -0.1150 -1.4290 C.3 1 UNK -0.0253 9 C7 2.4070 2.3160 0.1180 C.3 1 UNK -0.0088 10 C8 1.3270 1.5840 -0.6950 C.3 1 UNK -0.0316 11 H 5.0360 -1.0817 0.1570 H 1 UNK 0.0571 12 H1 6.5886 0.7085 -1.6049 H 1 UNK 0.0532 13 H2 7.1633 -0.7543 -0.7535 H 1 UNK 0.0532 14 H3 0.7876 -0.3178 -1.2348 H 1 UNK 0.2033 15 H4 1.9066 -1.4839 0.5569 H 1 UNK 0.0814 16 H5 0.7317 -0.3022 1.1235 H 1 UNK 0.0814 17 H6 2.3220 0.7671 2.2815 H 1 UNK 0.0320 18 H7 3.4762 -0.4514 1.7937 H 1 UNK 0.0320 19 H8 4.2956 1.7490 1.0904 H 1 UNK 0.0312 20 H9 4.3905 1.3966 -1.3842 H 1 UNK 0.0398 21 H10 2.7856 0.2249 -2.4408 H 1 UNK 0.0820 22 H11 3.0694 -1.1637 -1.3927 H 1 UNK 0.0820 23 H12 1.9629 2.7625 0.9831 H 1 UNK 0.0320 24 H13 2.8542 3.0799 -0.4831 H 1 UNK 0.0320 25 H14 0.3736 1.7637 -0.2437 H 1 UNK 0.0814 26 H15 1.3572 1.9578 -1.6971 H 1 UNK 0.0814 @BOND 1 8 3 1 2 8 7 1 3 2 1 2 4 3 10 1 5 3 4 1 6 7 1 1 7 7 6 1 8 10 9 1 9 9 6 1 10 6 5 1 11 4 5 1 12 1 11 1 13 2 12 1 14 2 13 1 15 3 14 1 16 4 15 1 17 4 16 1 18 5 17 1 19 5 18 1 20 6 19 1 21 7 20 1 22 8 21 1 23 8 22 1 24 9 23 1 25 9 24 1 26 10 25 1 27 10 26 1 @MOLECULE FDBF01012 25 26 0 0 0 SMALL GASTEIGER @ATOM 1 O -3.6520 2.6470 0.2900 O.3 1 UNK -0.4951 2 C -4.8940 3.1690 -0.1810 C.3 1 UNK 0.0788 3 N -2.6110 -2.6690 -0.8150 N.ar 1 UNK -0.2550 4 C1 -2.8450 -1.3730 -0.5350 C.ar 1 UNK 0.0715 5 C2 -1.9180 -0.5850 0.1790 C.ar 1 UNK 0.0092 6 C3 -0.7330 -1.1950 0.5930 C.ar 1 UNK -0.0115 7 C4 -0.4800 -2.5250 0.3110 C.ar 1 UNK -0.0376 8 C5 -1.4470 -3.2140 -0.3920 C.ar 1 UNK 0.0286 9 C6 -2.1950 0.7650 0.4530 C.ar 1 UNK -0.0104 10 C7 -3.3880 1.3400 0.0230 C.ar 1 UNK 0.1208 11 C8 -4.3060 0.5700 -0.6800 C.ar 1 UNK -0.0179 12 C9 -4.0300 -0.7720 -0.9530 C.ar 1 UNK -0.0323 13 C10 0.3240 -0.4410 1.3590 C.3 1 UNK 0.0699 14 O1 0.4880 -1.0290 2.6460 O.3 1 UNK -0.3904 15 H -4.9750 4.1998 0.0942 H 1 UNK 0.0660 16 H1 -5.7009 2.6187 0.2560 H 1 UNK 0.0660 17 H2 -4.9373 3.0798 -1.2464 H 1 UNK 0.0660 18 H3 0.3943 -2.9825 0.6133 H 1 UNK 0.0636 19 H4 -1.2714 -4.2076 -0.6088 H 1 UNK 0.0830 20 H5 -1.5105 1.3335 0.9758 H 1 UNK 0.0661 21 H6 -5.1926 0.9897 -1.0008 H 1 UNK 0.0655 22 H7 -4.7208 -1.3316 -1.4771 H 1 UNK 0.0640 23 H8 0.0244 0.5803 1.4690 H 1 UNK 0.0607 24 H9 1.2507 -0.4854 0.8259 H 1 UNK 0.0607 25 H10 -0.3521 -0.9887 3.1293 H 1 UNK 0.2098 @BOND 1 12 11 ar 2 12 4 ar 3 3 4 ar 4 3 8 ar 5 11 10 ar 6 4 5 ar 7 8 7 ar 8 2 1 1 9 10 1 1 10 10 9 ar 11 5 9 ar 12 5 6 ar 13 7 6 ar 14 6 13 1 15 13 14 1 16 2 15 1 17 2 16 1 18 2 17 1 19 7 18 1 20 8 19 1 21 9 20 1 22 11 21 1 23 12 22 1 24 13 23 1 25 13 24 1 26 14 25 1 @MOLECULE FDBF01013 30 31 0 0 0 SMALL GASTEIGER @ATOM 1 C 5.1850 -0.2710 -0.4640 C.2 1 UNK -0.0828 2 C1 6.4050 -0.0920 -0.9800 C.2 1 UNK -0.1022 3 N 1.5650 0.1240 -0.7440 N.4 1 UNK 0.2394 4 C2 1.6690 -0.4430 0.6270 C.3 1 UNK 0.0030 5 C3 2.7670 0.2700 1.4450 C.3 1 UNK -0.0038 6 C4 3.4830 1.3040 0.5550 C.3 1 UNK -0.0200 7 C5 4.0190 0.6340 -0.7320 C.3 1 UNK 0.0203 8 C6 2.8600 -0.1150 -1.4290 C.3 1 UNK -0.0249 9 C7 2.4070 2.3160 0.1180 C.3 1 UNK -0.0088 10 C8 1.3270 1.5840 -0.6950 C.3 1 UNK -0.0313 11 C9 0.3240 -0.4410 1.3590 C.3 1 UNK 0.0869 12 O 0.4880 -1.0290 2.6460 O.3 1 UNK -0.3895 13 H 5.0360 -1.0817 0.1570 H 1 UNK 0.0571 14 H1 6.5886 0.7085 -1.6049 H 1 UNK 0.0532 15 H2 7.1633 -0.7543 -0.7535 H 1 UNK 0.0532 16 H3 0.7876 -0.3178 -1.2348 H 1 UNK 0.2037 17 H4 1.9568 -1.4683 0.5225 H 1 UNK 0.0874 18 H5 2.3220 0.7671 2.2815 H 1 UNK 0.0323 19 H6 3.4762 -0.4514 1.7937 H 1 UNK 0.0323 20 H7 4.2956 1.7490 1.0904 H 1 UNK 0.0312 21 H8 4.3905 1.3966 -1.3842 H 1 UNK 0.0398 22 H9 2.7856 0.2249 -2.4408 H 1 UNK 0.0820 23 H10 3.0694 -1.1637 -1.3927 H 1 UNK 0.0820 24 H11 1.9629 2.7625 0.9831 H 1 UNK 0.0320 25 H12 2.8542 3.0799 -0.4831 H 1 UNK 0.0320 26 H13 0.3736 1.7637 -0.2437 H 1 UNK 0.0814 27 H14 1.3572 1.9578 -1.6971 H 1 UNK 0.0814 28 H15 -0.3900 -1.0054 0.7964 H 1 UNK 0.0614 29 H16 -0.0245 0.5650 1.4661 H 1 UNK 0.0614 30 H17 0.8039 -1.9408 2.5470 H 1 UNK 0.2097 @BOND 1 8 3 1 2 8 7 1 3 2 1 2 4 3 10 1 5 3 4 1 6 7 1 1 7 7 6 1 8 10 9 1 9 9 6 1 10 6 5 1 11 4 11 1 12 4 5 1 13 11 12 1 14 1 13 1 15 2 14 1 16 2 15 1 17 3 16 1 18 4 17 1 19 5 18 1 20 5 19 1 21 6 20 1 22 7 21 1 23 8 22 1 24 8 23 1 25 9 24 1 26 9 25 1 27 10 26 1 28 10 27 1 29 11 28 1 30 11 29 1 31 12 30 1 @MOLECULE FDBF01014 41 44 0 0 0 SMALL GASTEIGER @ATOM 1 N 1.5650 0.1240 -0.7440 N.4 1 UNK 0.2395 2 C 1.6690 -0.4430 0.6270 C.3 1 UNK 0.0102 3 C1 2.7670 0.2700 1.4450 C.3 1 UNK -0.0037 4 C2 3.4830 1.3040 0.5550 C.3 1 UNK -0.0263 5 C3 4.0190 0.6340 -0.7320 C.3 1 UNK -0.0093 6 C4 2.8600 -0.1150 -1.4290 C.3 1 UNK -0.0313 7 C5 2.4070 2.3160 0.1180 C.3 1 UNK -0.0093 8 C6 1.3270 1.5840 -0.6950 C.3 1 UNK -0.0313 9 N1 -2.6110 -2.6690 -0.8150 N.ar 1 UNK -0.2550 10 C7 -2.8450 -1.3730 -0.5350 C.ar 1 UNK 0.0713 11 C8 -1.9180 -0.5850 0.1790 C.ar 1 UNK 0.0062 12 C9 -0.7330 -1.1950 0.5930 C.ar 1 UNK -0.0032 13 C10 -0.4800 -2.5250 0.3110 C.ar 1 UNK -0.0372 14 C11 -1.4470 -3.2140 -0.3920 C.ar 1 UNK 0.0286 15 C12 -2.1950 0.7650 0.4530 C.ar 1 UNK -0.0522 16 C13 -3.3880 1.3400 0.0230 C.ar 1 UNK -0.0611 17 C14 -4.3060 0.5700 -0.6800 C.ar 1 UNK -0.0597 18 C15 -4.0300 -0.7720 -0.9530 C.ar 1 UNK -0.0357 19 C16 0.3240 -0.4410 1.3590 C.3 1 UNK 0.1232 20 O 0.4880 -1.0290 2.6460 O.3 1 UNK -0.3815 21 H 0.7876 -0.3178 -1.2348 H 1 UNK 0.2037 22 H1 1.9568 -1.4683 0.5225 H 1 UNK 0.0880 23 H2 2.3220 0.7671 2.2815 H 1 UNK 0.0323 24 H3 3.4762 -0.4514 1.7937 H 1 UNK 0.0323 25 H4 4.2956 1.7490 1.0904 H 1 UNK 0.0306 26 H5 4.4099 1.3819 -1.3898 H 1 UNK 0.0320 27 H6 4.7978 -0.0562 -0.4831 H 1 UNK 0.0320 28 H7 2.7856 0.2249 -2.4408 H 1 UNK 0.0814 29 H8 3.0694 -1.1637 -1.3927 H 1 UNK 0.0814 30 H9 1.9629 2.7625 0.9831 H 1 UNK 0.0320 31 H10 2.8542 3.0799 -0.4831 H 1 UNK 0.0320 32 H11 0.3736 1.7637 -0.2437 H 1 UNK 0.0814 33 H12 1.3572 1.9578 -1.6971 H 1 UNK 0.0814 34 H13 0.3943 -2.9825 0.6133 H 1 UNK 0.0636 35 H14 -1.2714 -4.2076 -0.6088 H 1 UNK 0.0830 36 H15 -1.5105 1.3335 0.9758 H 1 UNK 0.0624 37 H16 -3.5890 2.3318 0.2252 H 1 UNK 0.0618 38 H17 -5.1926 0.9897 -1.0008 H 1 UNK 0.0618 39 H18 -4.7208 -1.3316 -1.4771 H 1 UNK 0.0639 40 H19 -0.0007 0.5744 1.4508 H 1 UNK 0.0701 41 H20 0.7821 -1.9480 2.5465 H 1 UNK 0.2105 @BOND 1 6 1 1 2 6 5 1 3 18 17 ar 4 18 10 ar 5 9 10 ar 6 9 14 ar 7 1 8 1 8 1 2 1 9 5 4 1 10 8 7 1 11 17 16 ar 12 10 11 ar 13 14 13 ar 14 16 15 ar 15 7 4 1 16 11 15 ar 17 11 12 ar 18 13 12 ar 19 4 3 1 20 12 19 1 21 2 19 1 22 2 3 1 23 19 20 1 24 1 21 1 25 2 22 1 26 3 23 1 27 3 24 1 28 4 25 1 29 5 26 1 30 5 27 1 31 6 28 1 32 6 29 1 33 7 30 1 34 7 31 1 35 8 32 1 36 8 33 1 37 13 34 1 38 14 35 1 39 15 36 1 40 16 37 1 41 17 38 1 42 18 39 1 43 19 40 1 44 20 41 1 @MOLECULE FDBF01015 14 14 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.1430 4.7990 -0.3250 C.3 1 UNK -0.0359 2 C1 3.0020 5.9910 0.5760 C.3 1 UNK -0.0496 3 C2 1.8860 5.6190 -0.3570 C.3 1 UNK -0.0496 4 C3 4.0730 4.9050 -1.4820 C.3 1 UNK -0.0104 5 O 6.0810 3.9760 -2.2890 O.co2 1 UNK -0.5498 6 C4 5.4780 4.4510 -1.1700 C.2 1 UNK 0.0420 7 O1 6.0170 4.4950 -0.0740 O.co2 1 UNK -0.5498 8 H 3.3678 3.7631 -0.1794 H 1 UNK 0.0304 9 H1 2.8858 5.8536 1.6308 H 1 UNK 0.0268 10 H2 3.5755 6.8765 0.7545 H 1 UNK 0.0268 11 H3 0.9745 5.2164 0.0328 H 1 UNK 0.0268 12 H4 1.3347 6.1295 -1.1188 H 1 UNK 0.0268 13 H5 3.6916 4.3018 -2.2792 H 1 UNK 0.0327 14 H6 4.1287 5.9403 -1.7465 H 1 UNK 0.0327 @BOND 1 5 6 ar 2 4 6 1 3 4 1 1 4 6 7 ar 5 3 1 1 6 3 2 1 7 1 2 1 8 1 8 1 9 2 9 1 10 2 10 1 11 3 11 1 12 3 12 1 13 4 13 1 14 4 14 1 @MOLECULE FDBF01016 25 25 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.9830 -1.7730 0.1490 C.3 1 UNK -0.0394 2 C1 3.2840 -2.9910 -0.6860 C.ar 1 UNK -0.0446 3 C2 3.6120 -4.2080 -0.0880 C.ar 1 UNK -0.0137 4 C3 3.8870 -5.3220 -0.8810 C.ar 1 UNK -0.0556 5 C4 3.8330 -5.2200 -2.2710 C.ar 1 UNK -0.0614 6 C5 3.5050 -4.0040 -2.8690 C.ar 1 UNK -0.0615 7 C6 3.2300 -2.8890 -2.0760 C.ar 1 UNK -0.0585 8 C7 3.6760 -4.3410 1.3980 C.3 1 UNK 0.0856 9 O 4.1010 -3.0960 1.9970 O.3 1 UNK -0.3845 10 C8 4.6880 -5.3950 1.9130 C.3 1 UNK -0.0321 11 C9 2.2810 -4.6620 1.9780 C.3 1 UNK -0.0321 12 H 2.7561 -0.9476 -0.4930 H 1 UNK 0.0278 13 H1 3.8350 -1.5334 0.7503 H 1 UNK 0.0278 14 H2 2.1443 -1.9732 0.7825 H 1 UNK 0.0278 15 H3 4.1306 -6.2222 -0.4390 H 1 UNK 0.0621 16 H4 4.0359 -6.0449 -2.8570 H 1 UNK 0.0618 17 H5 3.4656 -3.9285 -3.8975 H 1 UNK 0.0618 18 H6 2.9866 -1.9888 -2.5182 H 1 UNK 0.0620 19 H7 4.9777 -2.8567 1.6579 H 1 UNK 0.2106 20 H8 4.4395 -6.3546 1.5102 H 1 UNK 0.0260 21 H9 4.6481 -5.4355 2.9815 H 1 UNK 0.0260 22 H10 5.6753 -5.1228 1.6030 H 1 UNK 0.0260 23 H11 1.9240 -5.5804 1.5609 H 1 UNK 0.0260 24 H12 1.6025 -3.8717 1.7333 H 1 UNK 0.0260 25 H13 2.3500 -4.7563 3.0416 H 1 UNK 0.0260 @BOND 1 6 5 ar 2 6 7 ar 3 5 4 ar 4 7 2 ar 5 4 3 ar 6 2 3 ar 7 2 1 1 8 3 8 1 9 8 10 1 10 8 11 1 11 8 9 1 12 1 12 1 13 1 13 1 14 1 14 1 15 4 15 1 16 5 16 1 17 6 17 1 18 7 18 1 19 9 19 1 20 10 20 1 21 10 21 1 22 10 22 1 23 11 23 1 24 11 24 1 25 11 25 1 @MOLECULE FDBF01017 16 16 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.4240 0.4570 1.1290 C.2 1 UNK -0.0617 2 C1 -2.7650 -0.0610 -0.0740 C.2 1 UNK -0.0981 3 C2 1.3280 0.7650 1.2020 C.ar 1 UNK -0.0612 4 C3 0.0240 0.6170 0.7310 C.ar 1 UNK -0.0546 5 C4 -1.0450 0.6130 1.6270 C.ar 1 UNK -0.0256 6 C5 -0.8100 0.7560 2.9940 C.ar 1 UNK -0.0546 7 C6 0.4950 0.9040 3.4650 C.ar 1 UNK -0.0612 8 C7 1.5640 0.9090 2.5700 C.ar 1 UNK -0.0617 9 H -3.1901 0.7675 1.7468 H 1 UNK 0.0618 10 H1 -2.0310 -0.3840 -0.7235 H 1 UNK 0.0535 11 H2 -3.7591 -0.1330 -0.3418 H 1 UNK 0.0535 12 H3 2.1188 0.7681 0.5389 H 1 UNK 0.0618 13 H4 -0.1502 0.5104 -0.2806 H 1 UNK 0.0623 14 H5 -1.6009 0.7524 3.6570 H 1 UNK 0.0623 15 H6 0.6691 1.0099 4.4767 H 1 UNK 0.0618 16 H7 2.5290 1.0191 2.9188 H 1 UNK 0.0618 @BOND 1 2 1 2 2 4 3 ar 3 4 5 ar 4 1 5 1 5 3 8 ar 6 5 6 ar 7 8 7 ar 8 6 7 ar 9 1 9 1 10 2 10 1 11 2 11 1 12 3 12 1 13 4 13 1 14 6 14 1 15 7 15 1 16 8 16 1 @MOLECULE FDBF01018 16 16 0 0 0 SMALL GASTEIGER @ATOM 1 S 2.3850 2.2470 -0.8630 S.3 1 UNK -0.1736 2 C 1.3280 0.7650 1.2020 C.ar 1 UNK -0.0378 3 C1 0.0240 0.6170 0.7310 C.ar 1 UNK -0.0578 4 C2 -1.0450 0.6130 1.6270 C.ar 1 UNK -0.0615 5 C3 -0.8100 0.7560 2.9940 C.ar 1 UNK -0.0617 6 C4 0.4950 0.9040 3.4650 C.ar 1 UNK -0.0615 7 C5 1.5640 0.9090 2.5700 C.ar 1 UNK -0.0578 8 C6 2.4710 0.7700 0.2440 C.3 1 UNK 0.0158 9 H 3.4362 2.2287 -1.7258 H 1 UNK 0.1020 10 H1 -0.1502 0.5104 -0.2806 H 1 UNK 0.0621 11 H2 -2.0101 0.5042 1.2781 H 1 UNK 0.0618 12 H3 -1.6009 0.7524 3.6570 H 1 UNK 0.0618 13 H4 0.6691 1.0099 4.4767 H 1 UNK 0.0618 14 H5 2.5290 1.0191 2.9188 H 1 UNK 0.0621 15 H6 3.3894 0.7946 0.7924 H 1 UNK 0.0422 16 H7 2.4220 -0.1144 -0.3563 H 1 UNK 0.0422 @BOND 1 1 8 1 2 8 2 1 3 3 2 ar 4 3 4 ar 5 2 7 ar 6 4 5 ar 7 7 6 ar 8 5 6 ar 9 1 9 1 10 3 10 1 11 4 11 1 12 5 12 1 13 6 13 1 14 7 14 1 15 8 15 1 16 8 16 1 @MOLECULE FDBF01019 17 17 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.1430 4.7990 -0.3250 C.3 1 UNK -0.0269 2 C1 3.0020 5.9910 0.5760 C.3 1 UNK -0.0468 3 C2 1.8860 5.6190 -0.3570 C.3 1 UNK -0.0468 4 C3 3.0760 3.4440 0.2950 C.3 1 UNK -0.0592 5 C4 4.0730 4.9050 -1.4820 C.3 1 UNK -0.0078 6 O 6.0810 3.9760 -2.2890 O.co2 1 UNK -0.5498 7 C5 5.4780 4.4510 -1.1700 C.2 1 UNK 0.0423 8 O1 6.0170 4.4950 -0.0740 O.co2 1 UNK -0.5498 9 H 2.8858 5.8536 1.6308 H 1 UNK 0.0271 10 H1 3.5755 6.8765 0.7545 H 1 UNK 0.0271 11 H2 0.9745 5.2164 0.0328 H 1 UNK 0.0271 12 H3 1.3347 6.1295 -1.1188 H 1 UNK 0.0271 13 H4 3.1912 2.6985 -0.4638 H 1 UNK 0.0235 14 H5 2.1290 3.3188 0.7772 H 1 UNK 0.0235 15 H6 3.8597 3.3427 1.0164 H 1 UNK 0.0235 16 H7 3.6916 4.3018 -2.2792 H 1 UNK 0.0330 17 H8 4.1287 5.9403 -1.7465 H 1 UNK 0.0330 @BOND 1 6 7 ar 2 5 7 1 3 5 1 1 4 7 8 ar 5 3 1 1 6 3 2 1 7 1 4 1 8 1 2 1 9 2 9 1 10 2 10 1 11 3 11 1 12 3 12 1 13 4 13 1 14 4 14 1 15 4 15 1 16 5 16 1 17 5 17 1 @MOLECULE FDBF01020 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.1430 4.7990 -0.3250 C.3 1 UNK -0.0322 2 C1 3.0020 5.9910 0.5760 C.3 1 UNK -0.0492 3 C2 1.8860 5.6190 -0.3570 C.3 1 UNK -0.0492 4 C3 3.0760 3.4440 0.2950 C.3 1 UNK -0.0065 5 S 2.3850 2.2470 -0.8630 S.3 1 UNK -0.1780 6 H 3.8589 4.4822 -1.0544 H 1 UNK 0.0309 7 H1 2.8858 5.8536 1.6308 H 1 UNK 0.0268 8 H2 3.5755 6.8765 0.7545 H 1 UNK 0.0268 9 H3 0.9745 5.2164 0.0328 H 1 UNK 0.0268 10 H4 1.3347 6.1295 -1.1188 H 1 UNK 0.0268 11 H5 4.0623 3.1355 0.5724 H 1 UNK 0.0376 12 H6 2.4454 3.4913 1.1581 H 1 UNK 0.0376 13 H7 3.1762 2.1752 -1.9668 H 1 UNK 0.1016 @BOND 1 5 4 1 2 3 1 1 3 3 2 1 4 1 4 1 5 1 2 1 6 1 6 1 7 2 7 1 8 2 8 1 9 3 9 1 10 3 10 1 11 4 11 1 12 4 12 1 13 5 13 1 @MOLECULE FDBF01021 28 28 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.9830 -1.7730 0.1490 C.3 1 UNK -0.0302 2 C1 3.2840 -2.9910 -0.6860 C.ar 1 UNK -0.0417 3 C2 3.6120 -4.2080 -0.0880 C.ar 1 UNK -0.0135 4 C3 3.8870 -5.3220 -0.8810 C.ar 1 UNK -0.0556 5 C4 3.8330 -5.2200 -2.2710 C.ar 1 UNK -0.0614 6 C5 3.5050 -4.0040 -2.8690 C.ar 1 UNK -0.0615 7 C6 3.2300 -2.8890 -2.0760 C.ar 1 UNK -0.0582 8 C7 3.6760 -4.3410 1.3980 C.3 1 UNK 0.0856 9 O 4.1010 -3.0960 1.9970 O.3 1 UNK -0.3845 10 C8 4.6880 -5.3950 1.9130 C.3 1 UNK -0.0321 11 C9 2.2810 -4.6620 1.9780 C.3 1 UNK -0.0321 12 C10 2.6360 -0.4980 -0.6420 C.3 1 UNK -0.0613 13 H 3.8431 -1.5644 0.7503 H 1 UNK 0.0311 14 H1 2.1089 -2.0141 0.7170 H 1 UNK 0.0311 15 H2 4.1306 -6.2222 -0.4390 H 1 UNK 0.0621 16 H3 4.0359 -6.0449 -2.8570 H 1 UNK 0.0618 17 H4 3.4656 -3.9285 -3.8975 H 1 UNK 0.0618 18 H5 2.9866 -1.9888 -2.5182 H 1 UNK 0.0620 19 H6 4.9777 -2.8567 1.6579 H 1 UNK 0.2106 20 H7 4.4395 -6.3546 1.5102 H 1 UNK 0.0260 21 H8 4.6481 -5.4355 2.9815 H 1 UNK 0.0260 22 H9 5.6753 -5.1228 1.6030 H 1 UNK 0.0260 23 H10 1.9240 -5.5804 1.5609 H 1 UNK 0.0260 24 H11 1.6025 -3.8717 1.7333 H 1 UNK 0.0260 25 H12 2.3500 -4.7563 3.0416 H 1 UNK 0.0260 26 H13 3.4779 -0.2053 -1.2339 H 1 UNK 0.0233 27 H14 2.3887 0.2886 0.0399 H 1 UNK 0.0233 28 H15 1.8003 -0.6914 -1.2816 H 1 UNK 0.0233 @BOND 1 6 5 ar 2 6 7 ar 3 5 4 ar 4 7 2 ar 5 4 3 ar 6 2 3 ar 7 2 1 1 8 12 1 1 9 3 8 1 10 8 10 1 11 8 11 1 12 8 9 1 13 1 13 1 14 1 14 1 15 4 15 1 16 5 16 1 17 6 17 1 18 7 18 1 19 9 19 1 20 10 20 1 21 10 21 1 22 10 22 1 23 11 23 1 24 11 24 1 25 11 25 1 26 12 26 1 27 12 27 1 28 12 28 1 @MOLECULE FDBF01022 16 16 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.1430 4.7990 -0.3250 C.3 1 UNK -0.0320 2 C1 3.0020 5.9910 0.5760 C.3 1 UNK -0.0492 3 C2 1.8860 5.6190 -0.3570 C.3 1 UNK -0.0492 4 C3 3.0760 3.4440 0.2950 C.3 1 UNK -0.0037 5 S 2.3850 2.2470 -0.8630 S.3 1 UNK -0.1639 6 C4 2.4710 0.7700 0.2440 C.3 1 UNK -0.0181 7 H 3.8589 4.4822 -1.0544 H 1 UNK 0.0309 8 H1 2.8858 5.8536 1.6308 H 1 UNK 0.0268 9 H2 3.5755 6.8765 0.7545 H 1 UNK 0.0268 10 H3 0.9745 5.2164 0.0328 H 1 UNK 0.0268 11 H4 1.3347 6.1295 -1.1188 H 1 UNK 0.0268 12 H5 4.0623 3.1355 0.5724 H 1 UNK 0.0379 13 H6 2.4454 3.4913 1.1581 H 1 UNK 0.0379 14 H7 2.0917 -0.0862 -0.2736 H 1 UNK 0.0340 15 H8 1.8830 0.9464 1.1204 H 1 UNK 0.0340 16 H9 3.4881 0.5946 0.5263 H 1 UNK 0.0340 @BOND 1 5 6 1 2 5 4 1 3 3 1 1 4 3 2 1 5 1 4 1 6 1 2 1 7 1 7 1 8 2 8 1 9 2 9 1 10 3 10 1 11 3 11 1 12 4 12 1 13 4 13 1 14 6 14 1 15 6 15 1 16 6 16 1 @MOLECULE FDBF01023 19 19 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.0760 3.4440 0.2950 C.3 1 UNK -0.0178 2 S 2.3850 2.2470 -0.8630 S.3 1 UNK -0.1595 3 C1 1.3280 0.7650 1.2020 C.ar 1 UNK -0.0376 4 C2 0.0240 0.6170 0.7310 C.ar 1 UNK -0.0578 5 C3 -1.0450 0.6130 1.6270 C.ar 1 UNK -0.0615 6 C4 -0.8100 0.7560 2.9940 C.ar 1 UNK -0.0617 7 C5 0.4950 0.9040 3.4650 C.ar 1 UNK -0.0615 8 C6 1.5640 0.9090 2.5700 C.ar 1 UNK -0.0578 9 C7 2.4710 0.7700 0.2440 C.3 1 UNK 0.0185 10 H 3.1154 4.4074 -0.1690 H 1 UNK 0.0341 11 H1 4.0639 3.1416 0.5735 H 1 UNK 0.0341 12 H2 2.4588 3.4934 1.1676 H 1 UNK 0.0341 13 H3 -0.1502 0.5104 -0.2806 H 1 UNK 0.0621 14 H4 -2.0101 0.5042 1.2781 H 1 UNK 0.0618 15 H5 -1.6009 0.7524 3.6570 H 1 UNK 0.0618 16 H6 0.6691 1.0099 4.4767 H 1 UNK 0.0618 17 H7 2.5290 1.0191 2.9188 H 1 UNK 0.0621 18 H8 3.3894 0.7946 0.7924 H 1 UNK 0.0425 19 H9 2.4220 -0.1144 -0.3563 H 1 UNK 0.0425 @BOND 1 2 9 1 2 2 1 1 3 9 3 1 4 4 3 ar 5 4 5 ar 6 3 8 ar 7 5 6 ar 8 8 7 ar 9 6 7 ar 10 1 10 1 11 1 11 1 12 1 12 1 13 4 13 1 14 5 14 1 15 6 15 1 16 7 16 1 17 8 17 1 18 9 18 1 19 9 19 1 @MOLECULE FDBF01024 19 19 0 0 0 SMALL GASTEIGER @ATOM 1 S 2.3850 2.2470 -0.8630 S.3 1 UNK -0.1704 2 C 2.6360 -0.4980 -0.6420 C.3 1 UNK -0.0495 3 C1 1.3280 0.7650 1.2020 C.ar 1 UNK -0.0350 4 C2 0.0240 0.6170 0.7310 C.ar 1 UNK -0.0575 5 C3 -1.0450 0.6130 1.6270 C.ar 1 UNK -0.0615 6 C4 -0.8100 0.7560 2.9940 C.ar 1 UNK -0.0617 7 C5 0.4950 0.9040 3.4650 C.ar 1 UNK -0.0615 8 C6 1.5640 0.9090 2.5700 C.ar 1 UNK -0.0575 9 C7 2.4710 0.7700 0.2440 C.3 1 UNK 0.0244 10 H 3.4362 2.2287 -1.7258 H 1 UNK 0.1022 11 H1 3.4838 -0.3770 -1.2835 H 1 UNK 0.0243 12 H2 1.7564 -0.6353 -1.2355 H 1 UNK 0.0243 13 H3 2.7813 -1.3538 -0.0164 H 1 UNK 0.0243 14 H4 -0.1502 0.5104 -0.2806 H 1 UNK 0.0621 15 H5 -2.0101 0.5042 1.2781 H 1 UNK 0.0618 16 H6 -1.6009 0.7524 3.6570 H 1 UNK 0.0618 17 H7 0.6691 1.0099 4.4767 H 1 UNK 0.0618 18 H8 2.5290 1.0191 2.9188 H 1 UNK 0.0621 19 H9 3.3291 0.7932 0.8828 H 1 UNK 0.0456 @BOND 1 1 9 1 2 2 9 1 3 9 3 1 4 4 3 ar 5 4 5 ar 6 3 8 ar 7 5 6 ar 8 8 7 ar 9 6 7 ar 10 1 10 1 11 2 11 1 12 2 12 1 13 2 13 1 14 4 14 1 15 5 15 1 16 6 16 1 17 7 17 1 18 8 18 1 19 9 19 1 @MOLECULE FDBF01025 12 11 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.9830 -1.7730 0.1490 C.3 1 UNK -0.0645 2 S 2.3850 2.2470 -0.8630 S.3 1 UNK -0.1783 3 C1 2.6360 -0.4980 -0.6420 C.3 1 UNK -0.0471 4 C2 2.4710 0.7700 0.2440 C.3 1 UNK -0.0096 5 H 3.0794 -2.5969 -0.5269 H 1 UNK 0.0230 6 H1 2.2043 -1.9788 0.8534 H 1 UNK 0.0230 7 H2 3.9064 -1.6292 0.6701 H 1 UNK 0.0230 8 H3 2.2404 3.3702 -0.1099 H 1 UNK 0.1016 9 H4 1.7173 -0.6655 -1.1644 H 1 UNK 0.0270 10 H5 3.4566 -0.3100 -1.3024 H 1 UNK 0.0270 11 H6 1.5709 0.6954 0.8178 H 1 UNK 0.0374 12 H7 3.2999 0.8606 0.9146 H 1 UNK 0.0374 @BOND 1 2 4 1 2 3 1 1 3 3 4 1 4 1 5 1 5 1 6 1 6 1 7 1 7 2 8 1 8 3 9 1 9 3 10 1 10 4 11 1 11 4 12 1 @MOLECULE FDBF01026 22 22 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.9830 -1.7730 0.1490 C.3 1 UNK -0.0640 2 S 2.3850 2.2470 -0.8630 S.3 1 UNK -0.1702 3 C1 2.6360 -0.4980 -0.6420 C.3 1 UNK -0.0402 4 C2 1.3280 0.7650 1.2020 C.ar 1 UNK -0.0347 5 C3 0.0240 0.6170 0.7310 C.ar 1 UNK -0.0575 6 C4 -1.0450 0.6130 1.6270 C.ar 1 UNK -0.0615 7 C5 -0.8100 0.7560 2.9940 C.ar 1 UNK -0.0617 8 C6 0.4950 0.9040 3.4650 C.ar 1 UNK -0.0615 9 C7 1.5640 0.9090 2.5700 C.ar 1 UNK -0.0575 10 C8 2.4710 0.7700 0.2440 C.3 1 UNK 0.0270 11 H 3.0794 -2.5969 -0.5269 H 1 UNK 0.0230 12 H1 2.2043 -1.9788 0.8534 H 1 UNK 0.0230 13 H2 3.9064 -1.6292 0.6701 H 1 UNK 0.0230 14 H3 3.4362 2.2287 -1.7258 H 1 UNK 0.1022 15 H4 1.7173 -0.6655 -1.1644 H 1 UNK 0.0276 16 H5 3.4566 -0.3100 -1.3024 H 1 UNK 0.0276 17 H6 -0.1502 0.5104 -0.2806 H 1 UNK 0.0621 18 H7 -2.0101 0.5042 1.2781 H 1 UNK 0.0618 19 H8 -1.6009 0.7524 3.6570 H 1 UNK 0.0618 20 H9 0.6691 1.0099 4.4767 H 1 UNK 0.0618 21 H10 2.5290 1.0191 2.9188 H 1 UNK 0.0621 22 H11 3.3291 0.7932 0.8828 H 1 UNK 0.0458 @BOND 1 2 10 1 2 3 1 1 3 3 10 1 4 10 4 1 5 5 4 ar 6 5 6 ar 7 4 9 ar 8 6 7 ar 9 9 8 ar 10 7 8 ar 11 1 11 1 12 1 12 1 13 1 13 1 14 2 14 1 15 3 15 1 16 3 16 1 17 5 17 1 18 6 18 1 19 7 19 1 20 8 20 1 21 9 21 1 22 10 22 1 @MOLECULE FDBF01027 22 22 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.0760 3.4440 0.2950 C.3 1 UNK -0.0175 2 S 2.3850 2.2470 -0.8630 S.3 1 UNK -0.1563 3 C1 2.6360 -0.4980 -0.6420 C.3 1 UNK -0.0492 4 C2 1.3280 0.7650 1.2020 C.ar 1 UNK -0.0347 5 C3 0.0240 0.6170 0.7310 C.ar 1 UNK -0.0575 6 C4 -1.0450 0.6130 1.6270 C.ar 1 UNK -0.0615 7 C5 -0.8100 0.7560 2.9940 C.ar 1 UNK -0.0617 8 C6 0.4950 0.9040 3.4650 C.ar 1 UNK -0.0615 9 C7 1.5640 0.9090 2.5700 C.ar 1 UNK -0.0575 10 C8 2.4710 0.7700 0.2440 C.3 1 UNK 0.0271 11 H 3.1154 4.4074 -0.1690 H 1 UNK 0.0341 12 H1 4.0639 3.1416 0.5735 H 1 UNK 0.0341 13 H2 2.4588 3.4934 1.1676 H 1 UNK 0.0341 14 H3 3.4838 -0.3770 -1.2835 H 1 UNK 0.0243 15 H4 1.7564 -0.6353 -1.2355 H 1 UNK 0.0243 16 H5 2.7813 -1.3538 -0.0164 H 1 UNK 0.0243 17 H6 -0.1502 0.5104 -0.2806 H 1 UNK 0.0621 18 H7 -2.0101 0.5042 1.2781 H 1 UNK 0.0618 19 H8 -1.6009 0.7524 3.6570 H 1 UNK 0.0618 20 H9 0.6691 1.0099 4.4767 H 1 UNK 0.0618 21 H10 2.5290 1.0191 2.9188 H 1 UNK 0.0621 22 H11 3.3291 0.7932 0.8828 H 1 UNK 0.0458 @BOND 1 2 10 1 2 2 1 1 3 3 10 1 4 10 4 1 5 5 4 ar 6 5 6 ar 7 4 9 ar 8 6 7 ar 9 9 8 ar 10 7 8 ar 11 1 11 1 12 1 12 1 13 1 13 1 14 3 14 1 15 3 15 1 16 3 16 1 17 5 17 1 18 6 18 1 19 7 19 1 20 8 20 1 21 9 21 1 22 10 22 1 @MOLECULE FDBF01028 15 14 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.9830 -1.7730 0.1490 C.3 1 UNK -0.0645 2 C1 3.0760 3.4440 0.2950 C.3 1 UNK -0.0181 3 S 2.3850 2.2470 -0.8630 S.3 1 UNK -0.1641 4 C2 2.6360 -0.4980 -0.6420 C.3 1 UNK -0.0469 5 C3 2.4710 0.7700 0.2440 C.3 1 UNK -0.0068 6 H 3.0794 -2.5969 -0.5269 H 1 UNK 0.0230 7 H1 2.2043 -1.9788 0.8534 H 1 UNK 0.0230 8 H2 3.9064 -1.6292 0.6701 H 1 UNK 0.0230 9 H3 3.1154 4.4074 -0.1690 H 1 UNK 0.0340 10 H4 4.0639 3.1416 0.5735 H 1 UNK 0.0340 11 H5 2.4588 3.4934 1.1676 H 1 UNK 0.0340 12 H6 1.7173 -0.6655 -1.1644 H 1 UNK 0.0270 13 H7 3.4566 -0.3100 -1.3024 H 1 UNK 0.0270 14 H8 1.5709 0.6954 0.8178 H 1 UNK 0.0376 15 H9 3.2999 0.8606 0.9146 H 1 UNK 0.0376 @BOND 1 3 5 1 2 3 2 1 3 4 1 1 4 4 5 1 5 1 6 1 6 1 7 1 7 1 8 1 8 2 9 1 9 2 10 1 10 2 11 1 11 4 12 1 12 4 13 1 13 5 14 1 14 5 15 1 @MOLECULE FDBF01029 19 19 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.1430 4.7990 -0.3250 C.3 1 UNK -0.0320 2 C1 3.0020 5.9910 0.5760 C.3 1 UNK -0.0492 3 C2 1.8860 5.6190 -0.3570 C.3 1 UNK -0.0492 4 C3 3.0760 3.4440 0.2950 C.3 1 UNK -0.0035 5 S 2.3850 2.2470 -0.8630 S.3 1 UNK -0.1607 6 C4 2.6360 -0.4980 -0.6420 C.3 1 UNK -0.0562 7 C5 2.4710 0.7700 0.2440 C.3 1 UNK -0.0091 8 H 3.8589 4.4822 -1.0544 H 1 UNK 0.0309 9 H1 2.8858 5.8536 1.6308 H 1 UNK 0.0268 10 H2 3.5755 6.8765 0.7545 H 1 UNK 0.0268 11 H3 0.9745 5.2164 0.0328 H 1 UNK 0.0268 12 H4 1.3347 6.1295 -1.1188 H 1 UNK 0.0268 13 H5 4.0623 3.1355 0.5724 H 1 UNK 0.0379 14 H6 2.4454 3.4913 1.1581 H 1 UNK 0.0379 15 H7 2.6878 -1.3653 -0.0174 H 1 UNK 0.0238 16 H8 3.5355 -0.4175 -1.2159 H 1 UNK 0.0238 17 H9 1.7982 -0.5833 -1.3021 H 1 UNK 0.0238 18 H10 1.5709 0.6954 0.8178 H 1 UNK 0.0374 19 H11 3.2999 0.8606 0.9146 H 1 UNK 0.0374 @BOND 1 5 7 1 2 5 4 1 3 6 7 1 4 3 1 1 5 3 2 1 6 1 4 1 7 1 2 1 8 1 8 1 9 2 9 1 10 2 10 1 11 3 11 1 12 3 12 1 13 4 13 1 14 4 14 1 15 6 15 1 16 6 16 1 17 6 17 1 18 7 18 1 19 7 19 1 @MOLECULE FDBF01030 22 22 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.2840 -2.9910 -0.6860 C.ar 1 UNK -0.0559 2 C1 3.6120 -4.2080 -0.0880 C.ar 1 UNK -0.0167 3 C2 3.8870 -5.3220 -0.8810 C.ar 1 UNK -0.0559 4 C3 3.8330 -5.2200 -2.2710 C.ar 1 UNK -0.0614 5 C4 3.5050 -4.0040 -2.8690 C.ar 1 UNK -0.0617 6 C5 3.2300 -2.8890 -2.0760 C.ar 1 UNK -0.0614 7 C6 3.6760 -4.3410 1.3980 C.3 1 UNK 0.0854 8 O 4.1010 -3.0960 1.9970 O.3 1 UNK -0.3845 9 C7 4.6880 -5.3950 1.9130 C.3 1 UNK -0.0321 10 C8 2.2810 -4.6620 1.9780 C.3 1 UNK -0.0321 11 H 3.0813 -2.1661 -0.0999 H 1 UNK 0.0621 12 H1 4.1306 -6.2222 -0.4390 H 1 UNK 0.0621 13 H2 4.0359 -6.0449 -2.8570 H 1 UNK 0.0618 14 H3 3.4656 -3.9285 -3.8975 H 1 UNK 0.0618 15 H4 2.9866 -1.9888 -2.5182 H 1 UNK 0.0618 16 H5 4.9777 -2.8567 1.6579 H 1 UNK 0.2106 17 H6 5.6585 -5.1812 1.5164 H 1 UNK 0.0260 18 H7 4.3801 -6.3696 1.5964 H 1 UNK 0.0260 19 H8 4.7243 -5.3621 2.9819 H 1 UNK 0.0260 20 H9 1.5742 -3.9390 1.6279 H 1 UNK 0.0260 21 H10 2.3233 -4.6309 3.0467 H 1 UNK 0.0260 22 H11 1.9791 -5.6384 1.6612 H 1 UNK 0.0260 @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 7 8 1 9 7 9 1 10 7 10 1 11 1 11 1 12 3 12 1 13 4 13 1 14 5 14 1 15 6 15 1 16 8 16 1 17 9 17 1 18 9 18 1 19 9 19 1 20 10 20 1 21 10 21 1 22 10 22 1 @MOLECULE FDBF01031 16 16 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.3910 0.4630 -0.5700 C.ar 1 UNK 0.1169 2 C1 -1.1980 -0.4230 -1.3030 C.ar 1 UNK -0.0196 3 C2 -2.5640 -0.5240 -1.0420 C.ar 1 UNK -0.0467 4 C3 -3.1430 0.2600 -0.0450 C.ar 1 UNK 0.0550 5 C4 -2.3560 1.1450 0.6920 C.ar 1 UNK -0.0467 6 C5 -0.9890 1.2450 0.4310 C.ar 1 UNK -0.0196 7 O 0.9230 0.5590 -0.8230 O.3 1 UNK -0.5068 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 0.4174 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 -0.7753 -1.0054 -2.0427 H 1 UNK 0.0654 13 H1 -3.1464 -1.1790 -1.5868 H 1 UNK 0.0624 14 H2 -2.7846 1.7254 1.4299 H 1 UNK 0.0624 15 H3 -0.4112 1.9009 0.9797 H 1 UNK 0.0654 16 H4 1.3107 0.0318 -1.4936 H 1 UNK 0.2921 @BOND 1 2 3 ar 2 2 1 ar 3 3 4 ar 4 7 1 1 5 1 6 ar 6 8 9 1 7 4 9 1 8 4 5 ar 9 11 9 1 10 9 10 1 11 6 5 ar 12 2 12 1 13 3 13 1 14 5 14 1 15 6 15 1 16 7 16 1 @MOLECULE FDBF01032 19 19 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.3910 0.4630 -0.5700 C.ar 1 UNK 0.1201 2 C1 -1.1980 -0.4230 -1.3030 C.ar 1 UNK -0.0194 3 C2 -2.5640 -0.5240 -1.0420 C.ar 1 UNK -0.0467 4 C3 -3.1430 0.2600 -0.0450 C.ar 1 UNK 0.0550 5 C4 -2.3560 1.1450 0.6920 C.ar 1 UNK -0.0467 6 C5 -0.9890 1.2450 0.4310 C.ar 1 UNK -0.0194 7 C6 1.8380 0.2580 0.2330 C.3 1 UNK 0.0788 8 O 0.9230 0.5590 -0.8230 O.3 1 UNK -0.4951 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 0.4174 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 -0.7753 -1.0054 -2.0427 H 1 UNK 0.0654 14 H1 -3.1464 -1.1790 -1.5868 H 1 UNK 0.0624 15 H2 -2.7846 1.7254 1.4299 H 1 UNK 0.0624 16 H3 -0.4112 1.9009 0.9797 H 1 UNK 0.0654 17 H4 2.8412 0.3787 -0.1191 H 1 UNK 0.0660 18 H5 1.6919 -0.7521 0.5544 H 1 UNK 0.0660 19 H6 1.6659 0.9220 1.0542 H 1 UNK 0.0660 @BOND 1 2 3 ar 2 2 1 ar 3 3 4 ar 4 8 1 1 5 8 7 1 6 1 6 ar 7 9 10 1 8 4 10 1 9 4 5 ar 10 12 10 1 11 10 11 1 12 6 5 ar 13 2 13 1 14 3 14 1 15 5 15 1 16 6 16 1 17 7 17 1 18 7 18 1 19 7 19 1 @MOLECULE FDBF01033 21 21 0 0 0 SMALL GASTEIGER @ATOM 1 N -2.2270 -1.2290 0.0310 N.4 1 UNK 0.2207 2 C -3.0490 -0.0770 0.3970 C.3 1 UNK -0.0244 3 C1 -2.9240 1.0120 -0.6740 C.3 1 UNK -0.0098 4 C2 -3.8300 2.2030 -0.3640 C.3 1 UNK -0.0480 5 C3 -5.2820 1.7720 -0.1740 C.3 1 UNK -0.0527 6 C4 -5.4110 0.6790 0.8840 C.3 1 UNK -0.0480 7 C5 -4.5070 -0.5130 0.5750 C.3 1 UNK -0.0098 8 H -1.2582 -0.9320 -0.0859 H 1 UNK 0.1997 9 H1 -2.5688 -1.6263 -0.8441 H 1 UNK 0.1997 10 H2 -2.2804 -1.9326 0.7676 H 1 UNK 0.1997 11 H3 -2.7057 0.3269 1.3265 H 1 UNK 0.0850 12 H4 -1.9087 1.3474 -0.7131 H 1 UNK 0.0320 13 H5 -3.2222 0.5968 -1.6140 H 1 UNK 0.0320 14 H6 -3.7779 2.8989 -1.1751 H 1 UNK 0.0267 15 H7 -3.4926 2.6511 0.5472 H 1 UNK 0.0267 16 H8 -5.6584 1.4007 -1.1043 H 1 UNK 0.0265 17 H9 -5.8429 2.6222 0.1537 H 1 UNK 0.0265 18 H10 -6.4270 0.3450 0.9160 H 1 UNK 0.0267 19 H11 -5.1134 1.0890 1.8264 H 1 UNK 0.0267 20 H12 -4.5651 -1.2126 1.3825 H 1 UNK 0.0320 21 H13 -4.8390 -0.9597 -0.3388 H 1 UNK 0.0320 @BOND 1 3 4 1 2 3 2 1 3 4 5 1 4 5 6 1 5 1 2 1 6 2 7 1 7 7 6 1 8 1 8 1 9 1 9 1 10 1 10 1 11 2 11 1 12 3 12 1 13 3 13 1 14 4 14 1 15 4 15 1 16 5 16 1 17 5 17 1 18 6 18 1 19 6 19 1 20 7 20 1 21 7 21 1 @MOLECULE FDBF01034 21 21 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.9450 -0.0030 0.2740 C.ar 1 UNK 0.0590 2 C1 3.9780 0.2280 1.1600 C.ar 1 UNK -0.0478 3 C2 4.9390 1.1870 0.8400 C.ar 1 UNK -0.0610 4 C3 4.8450 1.8960 -0.3570 C.ar 1 UNK -0.0617 5 C4 3.7920 1.6440 -1.2360 C.ar 1 UNK -0.0610 6 C5 2.8310 0.6850 -0.9170 C.ar 1 UNK -0.0478 7 O 1.4190 -1.5890 -0.5150 O.3 1 UNK -0.4614 8 C6 1.9230 -1.0240 0.6140 C.2 1 UNK 0.3392 9 O1 1.6020 -1.2950 1.7610 O.2 1 UNK -0.2450 10 C7 0.0670 -2.0400 -0.4350 C.3 1 UNK 0.0900 11 C8 -0.2820 -2.6880 -1.7690 C.3 1 UNK -0.0306 12 H 4.0383 -0.3001 2.0446 H 1 UNK 0.0626 13 H1 5.7196 1.3718 1.4892 H 1 UNK 0.0618 14 H2 5.5547 2.6073 -0.5925 H 1 UNK 0.0618 15 H3 3.7239 2.1674 -2.1228 H 1 UNK 0.0618 16 H4 2.0476 0.4930 -1.5608 H 1 UNK 0.0626 17 H5 -0.0331 -2.7546 0.3551 H 1 UNK 0.0695 18 H6 -0.5909 -1.2211 -0.2314 H 1 UNK 0.0695 19 H7 0.3855 -3.5033 -1.9549 H 1 UNK 0.0262 20 H8 -0.1886 -1.9648 -2.5521 H 1 UNK 0.0262 21 H9 -1.2881 -3.0509 -1.7369 H 1 UNK 0.0262 @BOND 1 11 10 1 2 5 6 ar 3 5 4 ar 4 6 1 ar 5 7 10 1 6 7 8 1 7 4 3 ar 8 1 8 1 9 1 2 ar 10 8 9 2 11 3 2 ar 12 2 12 1 13 3 13 1 14 4 14 1 15 5 15 1 16 6 16 1 17 10 17 1 18 10 18 1 19 11 19 1 20 11 20 1 21 11 21 1 @MOLECULE FDBF01035 24 24 0 0 0 SMALL GASTEIGER @ATOM 1 N -2.2270 -1.2290 0.0310 N.4 1 UNK 0.2270 2 C -3.0490 -0.0770 0.3970 C.3 1 UNK -0.0229 3 C1 -2.9240 1.0120 -0.6740 C.3 1 UNK -0.0097 4 C2 -3.8300 2.2030 -0.3640 C.3 1 UNK -0.0480 5 C3 -5.2820 1.7720 -0.1740 C.3 1 UNK -0.0527 6 C4 -5.4110 0.6790 0.8840 C.3 1 UNK -0.0480 7 C5 -4.5070 -0.5130 0.5750 C.3 1 UNK -0.0097 8 C6 -0.8290 -0.8470 -0.0940 C.3 1 UNK -0.0446 9 H -2.3148 -1.9451 0.7520 H 1 UNK 0.2013 10 H1 -2.5494 -1.5885 -0.8675 H 1 UNK 0.2013 11 H2 -2.7057 0.3269 1.3265 H 1 UNK 0.0850 12 H3 -1.9087 1.3474 -0.7131 H 1 UNK 0.0320 13 H4 -3.2222 0.5968 -1.6140 H 1 UNK 0.0320 14 H5 -3.7779 2.8989 -1.1751 H 1 UNK 0.0267 15 H6 -3.4926 2.6511 0.5472 H 1 UNK 0.0267 16 H7 -5.6584 1.4007 -1.1043 H 1 UNK 0.0265 17 H8 -5.8429 2.6222 0.1537 H 1 UNK 0.0265 18 H9 -6.4270 0.3450 0.9160 H 1 UNK 0.0267 19 H10 -5.1134 1.0890 1.8264 H 1 UNK 0.0267 20 H11 -4.5651 -1.2126 1.3825 H 1 UNK 0.0320 21 H12 -4.8390 -0.9597 -0.3388 H 1 UNK 0.0320 22 H13 -0.4778 -0.4676 0.8428 H 1 UNK 0.0777 23 H14 -0.7317 -0.0903 -0.8443 H 1 UNK 0.0777 24 H15 -0.2491 -1.7020 -0.3725 H 1 UNK 0.0777 @BOND 1 3 4 1 2 3 2 1 3 4 5 1 4 5 6 1 5 8 1 1 6 1 2 1 7 2 7 1 8 7 6 1 9 1 9 1 10 1 10 1 11 2 11 1 12 3 12 1 13 3 13 1 14 4 14 1 15 4 15 1 16 5 16 1 17 5 17 1 18 6 18 1 19 6 19 1 20 7 20 1 21 7 21 1 22 8 22 1 23 8 23 1 24 8 24 1 @MOLECULE FDBF01036 17 16 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.4190 -1.5890 -0.5150 O.3 1 UNK -0.4584 2 C 1.9230 -1.0240 0.6140 C.2 1 UNK 0.2947 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 0.1392 5 C2 -0.2820 -2.6880 -1.7690 C.3 1 UNK -0.0226 6 N -2.2270 -1.2290 0.0310 N.4 1 UNK 0.2211 7 C3 -0.8290 -0.8470 -0.0940 C.3 1 UNK 0.0023 8 H 2.6452 -0.2973 0.4904 H 1 UNK 0.1512 9 H1 -0.0771 -2.7684 0.3354 H 1 UNK 0.0785 10 H2 -0.1454 -1.9774 -2.5572 H 1 UNK 0.0267 11 H3 -1.3020 -3.0109 -1.7527 H 1 UNK 0.0267 12 H4 0.3563 -3.5308 -1.9340 H 1 UNK 0.0267 13 H5 -2.7853 -0.4061 0.2579 H 1 UNK 0.1995 14 H6 -2.3251 -1.9217 0.7733 H 1 UNK 0.1995 15 H7 -2.5508 -1.6271 -0.8505 H 1 UNK 0.1995 16 H8 -0.7395 -0.1157 -0.8699 H 1 UNK 0.0850 17 H9 -0.5097 -0.4547 0.8489 H 1 UNK 0.0850 @BOND 1 5 4 1 2 1 4 1 3 1 2 1 4 4 7 1 5 7 6 1 6 2 3 2 7 2 8 1 8 4 9 1 9 5 10 1 10 5 11 1 11 5 12 1 12 6 13 1 13 6 14 1 14 6 15 1 15 7 16 1 16 7 17 1 @MOLECULE FDBF01037 24 24 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.9450 -0.0030 0.2740 C.ar 1 UNK 0.0590 2 C1 3.9780 0.2280 1.1600 C.ar 1 UNK -0.0478 3 C2 4.9390 1.1870 0.8400 C.ar 1 UNK -0.0610 4 C3 4.8450 1.8960 -0.3570 C.ar 1 UNK -0.0617 5 C4 3.7920 1.6440 -1.2360 C.ar 1 UNK -0.0610 6 C5 2.8310 0.6850 -0.9170 C.ar 1 UNK -0.0478 7 O 1.4190 -1.5890 -0.5150 O.3 1 UNK -0.4584 8 C6 1.9230 -1.0240 0.6140 C.2 1 UNK 0.3394 9 O1 1.6020 -1.2950 1.7610 O.2 1 UNK -0.2450 10 C7 0.0670 -2.0400 -0.4350 C.3 1 UNK 0.0978 11 C8 -0.2820 -2.6880 -1.7690 C.3 1 UNK -0.0280 12 C9 -0.8290 -0.8470 -0.0940 C.3 1 UNK -0.0280 13 H 4.0383 -0.3001 2.0446 H 1 UNK 0.0626 14 H1 5.7196 1.3718 1.4892 H 1 UNK 0.0618 15 H2 5.5547 2.6073 -0.5925 H 1 UNK 0.0618 16 H3 3.7239 2.1674 -2.1228 H 1 UNK 0.0618 17 H4 2.0476 0.4930 -1.5608 H 1 UNK 0.0626 18 H5 -0.0771 -2.7684 0.3354 H 1 UNK 0.0728 19 H6 -0.1454 -1.9774 -2.5572 H 1 UNK 0.0265 20 H7 -1.3020 -3.0109 -1.7527 H 1 UNK 0.0265 21 H8 0.3563 -3.5308 -1.9340 H 1 UNK 0.0265 22 H9 -0.7159 -0.0906 -0.8423 H 1 UNK 0.0265 23 H10 -0.5477 -0.4506 0.8592 H 1 UNK 0.0265 24 H11 -1.8499 -1.1657 -0.0605 H 1 UNK 0.0265 @BOND 1 11 10 1 2 5 6 ar 3 5 4 ar 4 6 1 ar 5 7 10 1 6 7 8 1 7 10 12 1 8 4 3 ar 9 1 8 1 10 1 2 ar 11 8 9 2 12 3 2 ar 13 2 13 1 14 3 14 1 15 4 15 1 16 5 16 1 17 6 17 1 18 10 18 1 19 11 19 1 20 11 20 1 21 11 21 1 22 12 22 1 23 12 23 1 24 12 24 1 @MOLECULE FDBF01038 10 9 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.4000 0.9510 1.0120 C.3 1 UNK 0.0061 2 C1 0.3060 0.7990 2.5250 C.3 1 UNK -0.0544 3 C2 1.7980 1.1240 0.5910 C.1 1 UNK -0.1058 4 C3 2.9400 1.2720 0.2510 C.1 1 UNK -0.1192 5 H -0.0011 0.0754 0.5458 H 1 UNK 0.0395 6 H1 -0.1563 1.8167 0.7189 H 1 UNK 0.0395 7 H2 0.8588 -0.0642 2.8318 H 1 UNK 0.0239 8 H3 -0.7193 0.6854 2.8090 H 1 UNK 0.0239 9 H4 0.7125 1.6691 2.9968 H 1 UNK 0.0239 10 H5 3.8854 1.3945 -0.0305 H 1 UNK 0.1228 @BOND 1 4 3 3 2 3 1 1 3 1 2 1 4 1 5 1 5 1 6 1 6 2 7 1 7 2 8 1 8 2 9 1 9 4 10 1 @MOLECULE FDBF01039 16 15 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.4000 0.9510 1.0120 C.3 1 UNK 0.0063 2 C1 0.3060 0.7990 2.5250 C.3 1 UNK -0.0543 3 C2 4.3360 1.4510 -0.1660 C.3 1 UNK 0.0063 4 C3 5.0320 0.1140 -0.3500 C.3 1 UNK -0.0543 5 C4 1.7980 1.1240 0.5910 C.1 1 UNK -0.1025 6 C5 2.9400 1.2720 0.2510 C.1 1 UNK -0.1025 7 H -0.0011 0.0754 0.5458 H 1 UNK 0.0395 8 H1 -0.1563 1.8167 0.7189 H 1 UNK 0.0395 9 H2 0.8588 -0.0642 2.8318 H 1 UNK 0.0239 10 H3 -0.7193 0.6854 2.8090 H 1 UNK 0.0239 11 H4 0.7125 1.6691 2.9968 H 1 UNK 0.0239 12 H5 4.3573 1.9856 -1.0926 H 1 UNK 0.0395 13 H6 4.8495 1.9971 0.5976 H 1 UNK 0.0395 14 H7 4.5313 -0.4469 -1.1113 H 1 UNK 0.0239 15 H8 5.0059 -0.4313 0.5702 H 1 UNK 0.0239 16 H9 6.0492 0.2781 -0.6386 H 1 UNK 0.0239 @BOND 1 4 3 1 2 3 6 1 3 6 5 3 4 5 1 1 5 1 2 1 6 1 7 1 7 1 8 1 8 2 9 1 9 2 10 1 10 2 11 1 11 3 12 1 12 3 13 1 13 4 14 1 14 4 15 1 15 4 16 1 @MOLECULE FDBF01040 27 28 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.9780 1.3560 -0.0640 C.ar 1 UNK -0.0393 2 C1 -2.0230 0.0550 -0.5680 C.ar 1 UNK 0.0415 3 Cl -3.5480 -0.6400 -1.0680 Cl 1 UNK -0.0835 4 C2 -0.8470 -0.6900 -0.6700 C.ar 1 UNK -0.0348 5 C3 0.3840 -0.1600 -0.2700 C.ar 1 UNK 0.0209 6 C4 0.4290 1.1580 0.2090 C.ar 1 UNK 0.1806 7 C5 -0.7510 1.8990 0.3230 C.ar 1 UNK -0.0092 8 N 1.5840 1.7460 0.5820 N.2 1 UNK -0.0450 9 C6 2.6900 1.5910 -0.0240 C.2 1 UNK 0.3036 10 C7 2.7270 0.7170 -1.2400 C.3 1 UNK 0.1274 11 N1 2.7340 -0.6570 -0.8050 N.4 1 UNK -0.1748 12 C8 1.6000 -1.0630 -0.3690 C.3 1 UNK 0.0541 13 O 3.7350 -1.3470 -0.8870 O.3 1 UNK -0.3114 14 C9 3.8480 3.0160 1.5150 C.3 1 UNK 0.0669 15 N2 3.8030 2.1540 0.3480 N.pl3 1 UNK -0.2389 16 H -2.8435 1.9114 0.0218 H 1 UNK 0.0633 17 H1 -0.8866 -1.6496 -1.0475 H 1 UNK 0.0637 18 H2 -0.7148 2.8598 0.6980 H 1 UNK 0.0661 19 H3 3.6108 0.9222 -1.8071 H 1 UNK 0.0575 20 H4 1.8738 0.9055 -1.8576 H 1 UNK 0.0575 21 H5 1.3135 -1.8757 -1.0033 H 1 UNK 0.0501 22 H6 1.8183 -1.2441 0.6627 H 1 UNK 0.0501 23 H7 4.4644 -0.8172 -1.2450 H 1 UNK 0.2366 24 H8 4.8454 3.3780 1.6528 H 1 UNK 0.0687 25 H9 3.5471 2.4619 2.3795 H 1 UNK 0.0687 26 H10 3.1847 3.8435 1.3730 H 1 UNK 0.0687 27 H11 4.6252 1.9931 -0.1690 H 1 UNK 0.2908 @BOND 1 1 2 ar 2 1 7 ar 3 2 3 1 4 2 4 ar 5 4 5 ar 6 5 6 ar 7 5 12 1 8 6 7 ar 9 6 8 1 10 8 9 2 11 9 10 1 12 9 15 1 13 10 11 1 14 11 12 1 15 11 13 1 16 14 15 1 17 1 16 1 18 4 17 1 19 7 18 1 20 10 19 1 21 10 20 1 22 12 21 1 23 12 22 1 24 13 23 1 25 14 24 1 26 14 25 1 27 14 26 1 28 15 27 1 @MOLECULE FDBF01041 19 20 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.1370 0.3490 -0.8990 O.3 1 UNK -0.5062 2 C 0.9940 0.9110 -0.3780 C.ar 1 UNK 0.1245 3 C1 2.1920 0.1850 -0.2820 C.ar 1 UNK 0.0236 4 C2 3.3380 0.8110 0.2650 C.ar 1 UNK -0.0144 5 C3 3.2510 2.1430 0.7010 C.ar 1 UNK -0.0538 6 C4 2.0520 2.8490 0.5980 C.ar 1 UNK -0.0577 7 C5 0.9250 2.2340 0.0600 C.ar 1 UNK -0.0196 8 C6 4.5370 0.0850 0.3610 C.ar 1 UNK -0.0539 9 C7 4.6050 -1.2380 -0.0760 C.ar 1 UNK -0.0612 10 C8 3.4790 -1.8530 -0.6150 C.ar 1 UNK -0.0611 11 C9 2.2800 -1.1470 -0.7180 C.ar 1 UNK -0.0505 12 H -0.1229 -0.5376 -1.2018 H 1 UNK 0.2922 13 H1 4.0825 2.6045 1.1018 H 1 UNK 0.0624 14 H2 2.0006 3.8278 0.9209 H 1 UNK 0.0619 15 H3 0.0383 2.7567 -0.0149 H 1 UNK 0.0654 16 H4 5.3761 0.5351 0.7589 H 1 UNK 0.0624 17 H5 5.4912 -1.7612 0.0005 H 1 UNK 0.0618 18 H6 3.5309 -2.8316 -0.9386 H 1 UNK 0.0618 19 H7 1.4487 -1.6087 -1.1190 H 1 UNK 0.0625 @BOND 1 1 2 1 2 11 10 ar 3 11 3 ar 4 10 9 ar 5 2 3 ar 6 2 7 ar 7 3 4 ar 8 9 8 ar 9 7 6 ar 10 4 8 ar 11 4 5 ar 12 6 5 ar 13 1 12 1 14 5 13 1 15 6 14 1 16 7 15 1 17 8 16 1 18 9 17 1 19 10 18 1 20 11 19 1 @MOLECULE FDBF01042 22 23 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.2750 0.2810 -0.0440 C.3 1 UNK 0.0788 2 O -0.1370 0.3490 -0.8990 O.3 1 UNK -0.4945 3 C1 0.9940 0.9110 -0.3780 C.ar 1 UNK 0.1278 4 C2 2.1920 0.1850 -0.2820 C.ar 1 UNK 0.0238 5 C3 3.3380 0.8110 0.2650 C.ar 1 UNK -0.0144 6 C4 3.2510 2.1430 0.7010 C.ar 1 UNK -0.0538 7 C5 2.0520 2.8490 0.5980 C.ar 1 UNK -0.0577 8 C6 0.9250 2.2340 0.0600 C.ar 1 UNK -0.0193 9 C7 4.5370 0.0850 0.3610 C.ar 1 UNK -0.0539 10 C8 4.6050 -1.2380 -0.0760 C.ar 1 UNK -0.0612 11 C9 3.4790 -1.8530 -0.6150 C.ar 1 UNK -0.0611 12 C10 2.2800 -1.1470 -0.7180 C.ar 1 UNK -0.0505 13 H -2.0879 -0.1768 -0.5679 H 1 UNK 0.0660 14 H1 -1.5553 1.2691 0.2559 H 1 UNK 0.0660 15 H2 -1.0362 -0.3003 0.8220 H 1 UNK 0.0660 16 H3 4.0825 2.6045 1.1018 H 1 UNK 0.0624 17 H4 2.0006 3.8278 0.9209 H 1 UNK 0.0619 18 H5 0.0383 2.7567 -0.0149 H 1 UNK 0.0654 19 H6 5.3761 0.5351 0.7589 H 1 UNK 0.0624 20 H7 5.4912 -1.7612 0.0005 H 1 UNK 0.0618 21 H8 3.5309 -2.8316 -0.9386 H 1 UNK 0.0618 22 H9 1.4487 -1.6087 -1.1190 H 1 UNK 0.0625 @BOND 1 2 3 1 2 2 1 1 3 12 11 ar 4 12 4 ar 5 11 10 ar 6 3 4 ar 7 3 8 ar 8 4 5 ar 9 10 9 ar 10 8 7 ar 11 5 9 ar 12 5 6 ar 13 7 6 ar 14 1 13 1 15 1 14 1 16 1 15 1 17 6 16 1 18 7 17 1 19 8 18 1 20 9 19 1 21 10 20 1 22 11 21 1 23 12 22 1 @MOLECULE FDBF01043 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.2750 0.2810 -0.0440 C.3 1 UNK 0.0753 2 O -0.1370 0.3490 -0.8990 O.3 1 UNK -0.3899 3 S -1.5370 -1.8700 1.6650 S.2 1 UNK -0.0993 4 C1 -1.6370 -1.1780 0.1190 C.ar 1 UNK 0.0150 5 C2 -2.0460 -2.0390 -0.8480 C.ar 1 UNK -0.0493 6 C3 -2.2930 -3.3340 -0.3060 C.ar 1 UNK -0.0544 7 C4 -2.0560 -3.3820 1.0500 C.ar 1 UNK -0.0240 8 H -2.0932 0.8133 -0.4824 H 1 UNK 0.0612 9 H1 -1.0585 0.7232 0.9060 H 1 UNK 0.0612 10 H2 -0.3506 -0.0556 -1.7543 H 1 UNK 0.2099 11 H3 -2.1625 -1.7892 -1.8425 H 1 UNK 0.0626 12 H4 -2.6121 -4.1412 -0.8643 H 1 UNK 0.0623 13 H5 -2.1769 -4.2289 1.6272 H 1 UNK 0.0693 @BOND 1 2 1 1 2 5 6 ar 3 5 4 ar 4 6 7 ar 5 1 4 1 6 4 3 ar 7 7 3 ar 8 1 8 1 9 1 9 1 10 2 10 1 11 5 11 1 12 6 12 1 13 7 13 1 @MOLECULE FDBF01044 16 16 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.2750 0.2810 -0.0440 C.3 1 UNK 0.0834 2 O -0.1370 0.3490 -0.8990 O.3 1 UNK -0.3869 3 S -1.5370 -1.8700 1.6650 S.2 1 UNK -0.0990 4 C1 -1.6370 -1.1780 0.1190 C.ar 1 UNK 0.0178 5 C2 -2.0460 -2.0390 -0.8480 C.ar 1 UNK -0.0491 6 C3 -2.2930 -3.3340 -0.3060 C.ar 1 UNK -0.0544 7 C4 -2.0560 -3.3820 1.0500 C.ar 1 UNK -0.0240 8 C5 -2.3930 1.1280 -0.6650 C.3 1 UNK -0.0343 9 H -1.0904 0.6782 0.9322 H 1 UNK 0.0646 10 H1 -0.3614 -0.0232 -1.7662 H 1 UNK 0.2102 11 H2 -2.1625 -1.7892 -1.8425 H 1 UNK 0.0626 12 H3 -2.6121 -4.1412 -0.8643 H 1 UNK 0.0623 13 H4 -2.1769 -4.2289 1.6272 H 1 UNK 0.0693 14 H5 -2.6120 0.7647 -1.6473 H 1 UNK 0.0258 15 H6 -2.0763 2.1483 -0.7244 H 1 UNK 0.0258 16 H7 -3.2706 1.0618 -0.0564 H 1 UNK 0.0258 @BOND 1 2 1 1 2 5 6 ar 3 5 4 ar 4 8 1 1 5 6 7 ar 6 1 4 1 7 4 3 ar 8 7 3 ar 9 1 9 1 10 2 10 1 11 5 11 1 12 6 12 1 13 7 13 1 14 8 14 1 15 8 15 1 16 8 16 1 @MOLECULE FDBF01045 19 19 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.2750 0.2810 -0.0440 C.3 1 UNK 0.0860 2 O -0.1370 0.3490 -0.8990 O.3 1 UNK -0.3867 3 S -1.5370 -1.8700 1.6650 S.2 1 UNK -0.0990 4 C1 -1.6370 -1.1780 0.1190 C.ar 1 UNK 0.0181 5 C2 -2.0460 -2.0390 -0.8480 C.ar 1 UNK -0.0491 6 C3 -2.2930 -3.3340 -0.3060 C.ar 1 UNK -0.0544 7 C4 -2.0560 -3.3820 1.0500 C.ar 1 UNK -0.0240 8 C5 -3.6660 1.1500 0.1820 C.3 1 UNK -0.0626 9 C6 -2.3930 1.1280 -0.6650 C.3 1 UNK -0.0250 10 H -1.0904 0.6782 0.9322 H 1 UNK 0.0648 11 H1 -0.3614 -0.0232 -1.7662 H 1 UNK 0.2103 12 H2 -2.1625 -1.7892 -1.8425 H 1 UNK 0.0626 13 H3 -2.6121 -4.1412 -0.8643 H 1 UNK 0.0623 14 H4 -2.1769 -4.2289 1.6272 H 1 UNK 0.0693 15 H5 -4.4054 1.7540 -0.3010 H 1 UNK 0.0231 16 H6 -3.4459 1.5586 1.1461 H 1 UNK 0.0231 17 H7 -4.0374 0.1528 0.2936 H 1 UNK 0.0231 18 H8 -2.6308 0.7260 -1.6277 H 1 UNK 0.0291 19 H9 -2.0342 2.1339 -0.7300 H 1 UNK 0.0291 @BOND 1 2 1 1 2 5 6 ar 3 5 4 ar 4 9 1 1 5 9 8 1 6 6 7 ar 7 1 4 1 8 4 3 ar 9 7 3 ar 10 1 10 1 11 2 11 1 12 5 12 1 13 6 13 1 14 7 14 1 15 8 15 1 16 8 16 1 17 8 17 1 18 9 18 1 19 9 19 1 @MOLECULE FDBF01048 17 18 0 0 0 SMALL GASTEIGER @ATOM 1 N 2.9210 2.7960 -0.1910 N.pl3 1 UNK -0.3575 2 O 0.6240 -2.6520 0.0010 O.2 1 UNK -0.2680 3 C 0.8090 -1.4500 -0.0500 C.2 1 UNK 0.2679 4 N1 -0.1090 -0.4090 -0.1300 N.am 1 UNK -0.1839 5 C1 0.5170 0.9070 -0.1740 C.2 1 UNK 0.0302 6 C2 1.9660 0.5620 -0.1110 C.ar 1 UNK 0.0236 7 C3 2.1350 -0.8210 -0.0390 C.ar 1 UNK 0.0489 8 C4 3.3790 -1.4190 0.0290 C.ar 1 UNK -0.0488 9 C5 4.4920 -0.5760 0.0230 C.ar 1 UNK -0.0593 10 C6 4.3370 0.8210 -0.0490 C.ar 1 UNK -0.0404 11 C7 3.0650 1.4000 -0.1180 C.ar 1 UNK 0.0338 12 H 2.0229 3.1964 -0.2393 H 1 UNK 0.1423 13 H1 3.7182 3.3736 -0.1938 H 1 UNK 0.1423 14 H2 0.0723 1.8364 -0.2334 H 1 UNK 0.0809 15 H3 3.4810 -2.4446 0.0819 H 1 UNK 0.0625 16 H4 5.4395 -0.9821 0.0719 H 1 UNK 0.0618 17 H5 5.1727 1.4265 -0.0509 H 1 UNK 0.0636 @BOND 1 1 11 1 2 2 3 2 3 3 4 1 4 3 7 1 5 4 5 2 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 1 12 1 14 1 13 1 15 5 14 1 16 8 15 1 17 9 16 1 18 10 17 1 @MOLECULE FDBF01049 15 15 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.9450 -0.7890 1.7660 C.ar 1 UNK 0.1169 2 C1 -1.2550 -0.9880 0.5760 C.ar 1 UNK -0.0195 3 C2 0.1120 -0.7170 0.5160 C.ar 1 UNK -0.0481 4 C3 0.7800 -0.2490 1.6480 C.ar 1 UNK 0.0144 5 C4 0.0810 -0.0520 2.8390 C.ar 1 UNK -0.0481 6 C5 -1.2860 -0.3230 2.8980 C.ar 1 UNK -0.0195 7 O -3.2870 -1.0570 1.8250 O.3 1 UNK -0.5068 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 0.1502 10 H -1.7518 -1.3347 -0.2595 H 1 UNK 0.0654 11 H1 0.6290 -0.8626 -0.3652 H 1 UNK 0.0626 12 H2 0.5751 0.2942 3.6763 H 1 UNK 0.0626 13 H3 -1.8057 -0.1783 3.7777 H 1 UNK 0.0654 14 H4 -3.7359 -1.3713 1.0649 H 1 UNK 0.2921 15 H5 2.7295 -0.1002 0.7062 H 1 UNK 0.1081 @BOND 1 3 2 ar 2 3 4 ar 3 2 1 ar 4 9 4 1 5 9 8 2 6 4 5 ar 7 1 7 1 8 1 6 ar 9 5 6 ar 10 2 10 1 11 3 11 1 12 5 12 1 13 6 13 1 14 7 14 1 15 9 15 1 @MOLECULE FDBF01050 18 18 0 0 0 SMALL GASTEIGER @ATOM 1 C -4.0280 -0.8890 0.6240 C.3 1 UNK 0.0788 2 C1 -1.9450 -0.7890 1.7660 C.ar 1 UNK 0.1201 3 C2 -1.2550 -0.9880 0.5760 C.ar 1 UNK -0.0193 4 C3 0.1120 -0.7170 0.5160 C.ar 1 UNK -0.0481 5 C4 0.7800 -0.2490 1.6480 C.ar 1 UNK 0.0144 6 C5 0.0810 -0.0520 2.8390 C.ar 1 UNK -0.0481 7 C6 -1.2860 -0.3230 2.8980 C.ar 1 UNK -0.0193 8 O -3.2870 -1.0570 1.8250 O.3 1 UNK -0.4951 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 0.1502 11 H -5.0555 -1.1283 0.8024 H 1 UNK 0.0660 12 H1 -3.6363 -1.5387 -0.1306 H 1 UNK 0.0660 13 H2 -3.9501 0.1265 0.2959 H 1 UNK 0.0660 14 H3 -1.7518 -1.3347 -0.2595 H 1 UNK 0.0654 15 H4 0.6290 -0.8626 -0.3652 H 1 UNK 0.0626 16 H5 0.5751 0.2942 3.6763 H 1 UNK 0.0626 17 H6 -1.8057 -0.1783 3.7777 H 1 UNK 0.0654 18 H7 2.7295 -0.1002 0.7062 H 1 UNK 0.1081 @BOND 1 4 3 ar 2 4 5 ar 3 3 2 ar 4 1 8 1 5 10 5 1 6 10 9 2 7 5 6 ar 8 2 8 1 9 2 7 ar 10 6 7 ar 11 1 11 1 12 1 12 1 13 1 13 1 14 3 14 1 15 4 15 1 16 6 16 1 17 7 17 1 18 10 18 1 @MOLECULE FDBF01051 25 25 0 0 0 SMALL GASTEIGER @ATOM 1 C -4.0280 -0.8890 0.6240 C.3 1 UNK 0.0841 2 C1 -5.4580 -0.5150 0.9800 C.3 1 UNK -0.0082 3 O -3.2870 -1.0570 1.8250 O.3 1 UNK -0.3898 4 N -6.2560 -0.3140 -0.2300 N.4 1 UNK 0.2368 5 C2 -6.3210 -1.5550 -1.0150 C.3 1 UNK -0.0318 6 C3 -7.1100 -1.3480 -2.3080 C.3 1 UNK -0.0123 7 C4 -8.5080 -0.8100 -2.0250 C.3 1 UNK -0.0434 8 C5 -8.4320 0.4300 -1.1410 C.3 1 UNK -0.0123 9 C6 -7.6010 0.1670 0.1160 C.3 1 UNK -0.0318 10 H -3.5883 -0.1107 0.0359 H 1 UNK 0.0610 11 H1 -4.0192 -1.7987 0.0607 H 1 UNK 0.0610 12 H2 -5.8926 -1.3015 1.5609 H 1 UNK 0.0837 13 H3 -5.4461 0.3967 1.5399 H 1 UNK 0.0837 14 H4 -3.2989 -0.2293 2.3307 H 1 UNK 0.2096 15 H5 -5.8055 0.3981 -0.8048 H 1 UNK 0.2034 16 H6 -5.3268 -1.8669 -1.2584 H 1 UNK 0.0814 17 H7 -6.8169 -2.3013 -0.4302 H 1 UNK 0.0814 18 H8 -6.5868 -0.6497 -2.9273 H 1 UNK 0.0317 19 H9 -7.2056 -2.2935 -2.7998 H 1 UNK 0.0317 20 H10 -9.0815 -1.5635 -1.5267 H 1 UNK 0.0269 21 H11 -8.9727 -0.5470 -2.9522 H 1 UNK 0.0269 22 H12 -9.4225 0.7125 -0.8511 H 1 UNK 0.0317 23 H13 -7.9624 1.2135 -1.6982 H 1 UNK 0.0317 24 H14 -8.0938 -0.5722 0.7124 H 1 UNK 0.0814 25 H15 -7.5048 1.0846 0.6580 H 1 UNK 0.0814 @BOND 1 6 7 1 2 6 5 1 3 7 8 1 4 8 9 1 5 5 4 1 6 4 9 1 7 4 2 1 8 1 2 1 9 1 3 1 10 1 10 1 11 1 11 1 12 2 12 1 13 2 13 1 14 3 14 1 15 4 15 1 16 5 16 1 17 5 17 1 18 6 18 1 19 6 19 1 20 7 20 1 21 7 21 1 22 8 22 1 23 8 23 1 24 9 24 1 25 9 25 1 @MOLECULE FDBF01052 21 21 0 0 0 SMALL GASTEIGER @ATOM 1 C -4.0280 -0.8890 0.6240 C.3 1 UNK 0.0868 2 C1 -5.4580 -0.5150 0.9800 C.3 1 UNK -0.0307 3 C2 -1.9450 -0.7890 1.7660 C.ar 1 UNK 0.1205 4 C3 -1.2550 -0.9880 0.5760 C.ar 1 UNK -0.0193 5 C4 0.1120 -0.7170 0.5160 C.ar 1 UNK -0.0481 6 C5 0.7800 -0.2490 1.6480 C.ar 1 UNK 0.0144 7 C6 0.0810 -0.0520 2.8390 C.ar 1 UNK -0.0481 8 C7 -1.2860 -0.3230 2.8980 C.ar 1 UNK -0.0193 9 O -3.2870 -1.0570 1.8250 O.3 1 UNK -0.4922 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 0.1502 12 H -3.5883 -0.1107 0.0359 H 1 UNK 0.0694 13 H1 -4.0192 -1.7987 0.0607 H 1 UNK 0.0694 14 H2 -5.4591 0.3950 1.5429 H 1 UNK 0.0262 15 H3 -5.8960 -1.2967 1.5648 H 1 UNK 0.0262 16 H4 -6.0253 -0.3801 0.0828 H 1 UNK 0.0262 17 H5 -1.7518 -1.3347 -0.2595 H 1 UNK 0.0654 18 H6 0.6290 -0.8626 -0.3652 H 1 UNK 0.0626 19 H7 0.5751 0.2942 3.6763 H 1 UNK 0.0626 20 H8 -1.8057 -0.1783 3.7777 H 1 UNK 0.0654 21 H9 2.7295 -0.1002 0.7062 H 1 UNK 0.1081 @BOND 1 5 4 ar 2 5 6 ar 3 4 3 ar 4 1 2 1 5 1 9 1 6 11 6 1 7 11 10 2 8 6 7 ar 9 3 9 1 10 3 8 ar 11 7 8 ar 12 1 12 1 13 1 13 1 14 2 14 1 15 2 15 1 16 2 16 1 17 4 17 1 18 5 18 1 19 7 19 1 20 8 20 1 21 11 21 1 @MOLECULE FDBF01053 19 20 0 0 0 SMALL GASTEIGER @ATOM 1 N -1.0640 -0.6090 0.0010 N.ar 1 UNK -0.2399 2 N1 -1.9150 -1.6490 0.0230 N.ar 1 UNK -0.1748 3 C -3.1130 -1.0600 0.0290 C.ar 1 UNK 0.0498 4 C1 -3.0280 0.3450 0.0110 C.ar 1 UNK -0.0238 5 C2 -1.6790 0.6100 -0.0070 C.ar 1 UNK 0.0312 6 C3 0.3120 -0.8480 -0.0120 C.ar 1 UNK 0.0653 7 C4 1.1710 0.0740 0.5710 C.ar 1 UNK -0.0363 8 C5 2.5460 -0.1640 0.5580 C.ar 1 UNK -0.0598 9 C6 3.0470 -1.3210 -0.0380 C.ar 1 UNK -0.0616 10 C7 2.1750 -2.2400 -0.6210 C.ar 1 UNK -0.0598 11 C8 0.8000 -2.0020 -0.6080 C.ar 1 UNK -0.0363 12 H -4.0050 -1.5787 0.0451 H 1 UNK 0.0848 13 H1 -3.8048 1.0244 0.0113 H 1 UNK 0.0648 14 H2 -1.2258 1.5370 -0.0232 H 1 UNK 0.0831 15 H3 0.7955 0.9288 1.0106 H 1 UNK 0.0639 16 H4 3.1917 0.5158 0.9892 H 1 UNK 0.0618 17 H5 4.0638 -1.4972 -0.0476 H 1 UNK 0.0618 18 H6 2.5465 -3.0959 -1.0620 H 1 UNK 0.0618 19 H7 0.1511 -2.6792 -1.0384 H 1 UNK 0.0639 @BOND 1 10 11 ar 2 10 9 ar 3 11 6 ar 4 9 8 ar 5 6 1 1 6 6 7 ar 7 5 1 ar 8 5 4 ar 9 1 2 ar 10 4 3 ar 11 2 3 ar 12 8 7 ar 13 3 12 1 14 4 13 1 15 5 14 1 16 7 15 1 17 8 16 1 18 9 17 1 19 10 18 1 20 11 19 1 @MOLECULE FDBF01054 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 F -5.4770 -1.1410 0.0590 F 1 UNK -0.1644 2 C -4.3330 -1.8840 0.0540 C.3 1 UNK 0.4359 3 F1 -4.4400 -2.7200 -1.0180 F 1 UNK -0.1644 4 F2 -4.3910 -2.6770 1.1610 F 1 UNK -0.1644 5 N -1.0640 -0.6090 0.0010 N.ar 1 UNK -0.2842 6 N1 -1.9150 -1.6490 0.0230 N.ar 1 UNK -0.1699 7 C1 -3.1130 -1.0600 0.0290 C.ar 1 UNK 0.1649 8 C2 -3.0280 0.3450 0.0110 C.ar 1 UNK -0.0125 9 C3 -1.6790 0.6100 -0.0070 C.ar 1 UNK 0.0229 10 H -0.0854 -0.7164 -0.0085 H 1 UNK 0.1882 11 H1 -3.8048 1.0244 0.0113 H 1 UNK 0.0654 12 H2 -1.2258 1.5370 -0.0232 H 1 UNK 0.0824 @BOND 1 3 2 1 2 9 5 ar 3 9 8 ar 4 5 6 ar 5 8 7 ar 6 6 7 ar 7 7 2 1 8 2 1 1 9 2 4 1 10 5 10 1 11 8 11 1 12 9 12 1 @MOLECULE FDBF01055 32 34 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.9890 1.8760 -0.0300 C.ar 1 UNK 0.0005 2 C1 -0.6420 2.5030 1.1670 C.ar 1 UNK -0.0523 3 C2 0.0260 3.7280 1.1450 C.ar 1 UNK -0.0582 4 C3 0.3460 4.3250 -0.0740 C.ar 1 UNK -0.0504 5 C4 -0.0010 3.6990 -1.2710 C.ar 1 UNK -0.0582 6 C5 -0.6680 2.4740 -1.2490 C.ar 1 UNK -0.0523 7 C6 1.0590 5.6350 -0.0990 C.3 1 UNK -0.0397 8 N -1.0640 -0.6090 0.0010 N.ar 1 UNK -0.2321 9 N1 -1.9150 -1.6490 0.0230 N.ar 1 UNK -0.1742 10 C7 -3.1130 -1.0600 0.0290 C.ar 1 UNK 0.0504 11 C8 -3.0280 0.3450 0.0110 C.ar 1 UNK -0.0159 12 C9 -1.6790 0.6100 -0.0070 C.ar 1 UNK 0.0746 13 C10 0.3120 -0.8480 -0.0120 C.ar 1 UNK 0.0660 14 C11 1.1710 0.0740 0.5710 C.ar 1 UNK -0.0362 15 C12 2.5460 -0.1640 0.5580 C.ar 1 UNK -0.0598 16 C13 3.0470 -1.3210 -0.0380 C.ar 1 UNK -0.0616 17 C14 2.1750 -2.2400 -0.6210 C.ar 1 UNK -0.0598 18 C15 0.8000 -2.0020 -0.6080 C.ar 1 UNK -0.0362 19 H -0.8793 2.0608 2.0688 H 1 UNK 0.0624 20 H1 0.2831 4.1919 2.0303 H 1 UNK 0.0620 21 H2 0.2356 4.1418 -2.1726 H 1 UNK 0.0620 22 H3 -0.9240 2.0100 -2.1345 H 1 UNK 0.0624 23 H4 1.2182 5.9351 -1.1136 H 1 UNK 0.0278 24 H5 2.0024 5.5371 0.3962 H 1 UNK 0.0278 25 H6 0.4678 6.3725 0.4025 H 1 UNK 0.0278 26 H7 -4.0050 -1.5787 0.0451 H 1 UNK 0.0848 27 H8 -3.8048 1.0244 0.0113 H 1 UNK 0.0655 28 H9 0.7955 0.9288 1.0106 H 1 UNK 0.0639 29 H10 3.1917 0.5158 0.9892 H 1 UNK 0.0618 30 H11 4.0638 -1.4972 -0.0476 H 1 UNK 0.0618 31 H12 2.5465 -3.0959 -1.0620 H 1 UNK 0.0618 32 H13 0.1511 -2.6792 -1.0384 H 1 UNK 0.0639 @BOND 1 5 6 ar 2 5 4 ar 3 6 1 ar 4 17 18 ar 5 17 16 ar 6 18 13 ar 7 7 4 1 8 4 3 ar 9 16 15 ar 10 1 12 1 11 1 2 ar 12 13 8 1 13 13 14 ar 14 12 8 ar 15 12 11 ar 16 8 9 ar 17 11 10 ar 18 9 10 ar 19 15 14 ar 20 3 2 ar 21 2 19 1 22 3 20 1 23 5 21 1 24 6 22 1 25 7 23 1 26 7 24 1 27 7 25 1 28 10 26 1 29 11 27 1 30 14 28 1 31 15 29 1 32 16 30 1 33 17 31 1 34 18 32 1 @MOLECULE FDBF01056 22 23 0 0 0 SMALL GASTEIGER @ATOM 1 F -5.4770 -1.1410 0.0590 F 1 UNK -0.1644 2 C -4.3330 -1.8840 0.0540 C.3 1 UNK 0.4359 3 F1 -4.4400 -2.7200 -1.0180 F 1 UNK -0.1644 4 F2 -4.3910 -2.6770 1.1610 F 1 UNK -0.1644 5 N -1.0640 -0.6090 0.0010 N.ar 1 UNK -0.2393 6 N1 -1.9150 -1.6490 0.0230 N.ar 1 UNK -0.1624 7 C1 -3.1130 -1.0600 0.0290 C.ar 1 UNK 0.1656 8 C2 -3.0280 0.3450 0.0110 C.ar 1 UNK -0.0118 9 C3 -1.6790 0.6100 -0.0070 C.ar 1 UNK 0.0318 10 C4 0.3120 -0.8480 -0.0120 C.ar 1 UNK 0.0653 11 C5 1.1710 0.0740 0.5710 C.ar 1 UNK -0.0363 12 C6 2.5460 -0.1640 0.5580 C.ar 1 UNK -0.0598 13 C7 3.0470 -1.3210 -0.0380 C.ar 1 UNK -0.0616 14 C8 2.1750 -2.2400 -0.6210 C.ar 1 UNK -0.0598 15 C9 0.8000 -2.0020 -0.6080 C.ar 1 UNK -0.0363 16 H -3.8048 1.0244 0.0113 H 1 UNK 0.0654 17 H1 -1.2258 1.5370 -0.0232 H 1 UNK 0.0831 18 H2 0.7955 0.9288 1.0106 H 1 UNK 0.0639 19 H3 3.1917 0.5158 0.9892 H 1 UNK 0.0618 20 H4 4.0638 -1.4972 -0.0476 H 1 UNK 0.0618 21 H5 2.5465 -3.0959 -1.0620 H 1 UNK 0.0618 22 H6 0.1511 -2.6792 -1.0384 H 1 UNK 0.0639 @BOND 1 3 2 1 2 14 15 ar 3 14 13 ar 4 15 10 ar 5 13 12 ar 6 10 5 1 7 10 11 ar 8 9 5 ar 9 9 8 ar 10 5 6 ar 11 8 7 ar 12 6 7 ar 13 7 2 1 14 2 1 1 15 2 4 1 16 12 11 ar 17 8 16 1 18 9 17 1 19 11 18 1 20 12 19 1 21 13 20 1 22 14 21 1 23 15 22 1 @MOLECULE FDBF01058 18 19 0 0 0 SMALL GASTEIGER @ATOM 1 N -1.6750 -0.7440 0.4140 N.pl3 1 UNK -0.3571 2 Br 0.5280 -2.8870 -0.0900 Br 1 UNK -0.0461 3 C 0.7450 -0.9930 0.0840 C.ar 1 UNK 0.0658 4 C1 -0.3770 -0.1960 0.3080 C.ar 1 UNK 0.0409 5 C2 -0.2280 1.1770 0.4310 C.ar 1 UNK -0.0378 6 C3 1.0420 1.7420 0.3290 C.ar 1 UNK -0.0324 7 C4 2.1700 0.9550 0.1060 C.ar 1 UNK 0.0904 8 N1 3.3850 1.5240 0.0110 N.ar 1 UNK -0.2519 9 C5 4.4390 0.7170 -0.2050 C.ar 1 UNK 0.0464 10 C6 4.2910 -0.6390 -0.3270 C.ar 1 UNK 0.0464 11 N2 3.0850 -1.2270 -0.2350 N.ar 1 UNK -0.2508 12 C7 2.0180 -0.4380 -0.0190 C.ar 1 UNK 0.1048 13 H -1.8073 -1.7160 0.3303 H 1 UNK 0.1424 14 H1 -2.4471 -0.1539 0.5716 H 1 UNK 0.1424 15 H2 -1.0516 1.7763 0.5969 H 1 UNK 0.0637 16 H3 1.1491 2.7643 0.4205 H 1 UNK 0.0640 17 H4 5.3819 1.1295 -0.2806 H 1 UNK 0.0845 18 H5 5.1249 -1.2237 -0.4935 H 1 UNK 0.0845 @BOND 1 10 11 ar 2 10 9 ar 3 11 12 ar 4 9 8 ar 5 2 3 1 6 12 3 ar 7 12 7 ar 8 8 7 ar 9 3 4 ar 10 7 6 ar 11 4 1 1 12 4 5 ar 13 6 5 ar 14 1 13 1 15 1 14 1 16 5 15 1 17 6 16 1 18 9 17 1 19 10 18 1 @MOLECULE FDBF01059 16 17 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 0.0453 3 C1 -0.3770 -0.1960 0.3080 C.ar 1 UNK -0.0456 4 C2 -0.2280 1.1770 0.4310 C.ar 1 UNK -0.0586 5 C3 1.0420 1.7420 0.3290 C.ar 1 UNK -0.0342 6 C4 2.1700 0.9550 0.1060 C.ar 1 UNK 0.0902 7 N 3.3850 1.5240 0.0110 N.ar 1 UNK -0.2519 8 C5 4.4390 0.7170 -0.2050 C.ar 1 UNK 0.0464 9 C6 4.2910 -0.6390 -0.3270 C.ar 1 UNK 0.0464 10 N1 3.0850 -1.2270 -0.2350 N.ar 1 UNK -0.2508 11 C7 2.0180 -0.4380 -0.0190 C.ar 1 UNK 0.1031 12 H -1.3125 -0.6254 0.3818 H 1 UNK 0.0629 13 H1 -1.0516 1.7763 0.5969 H 1 UNK 0.0619 14 H2 1.1491 2.7643 0.4205 H 1 UNK 0.0639 15 H3 5.3819 1.1295 -0.2806 H 1 UNK 0.0845 16 H4 5.1249 -1.2237 -0.4935 H 1 UNK 0.0845 @BOND 1 1 2 1 2 2 3 ar 3 2 11 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 3 12 1 14 4 13 1 15 5 14 1 16 8 15 1 17 9 16 1 @MOLECULE FDBF01060 23 22 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.5030 -2.3210 -0.1370 C.3 1 UNK -0.0467 2 C1 2.9150 -2.6460 -1.6150 C.3 1 UNK -0.0627 3 C2 2.4450 -3.7170 0.5690 C.3 1 UNK -0.0627 4 C3 3.7140 -1.5430 0.5180 C.3 1 UNK -0.0507 5 C4 3.9820 -0.1600 -0.0960 C.3 1 UNK -0.0531 6 C5 5.1890 0.5530 0.5260 C.3 1 UNK -0.0559 7 C6 5.4470 1.9410 -0.0650 C.3 1 UNK -0.0653 8 H 1.5925 -1.7635 -0.0661 H 1 UNK 0.0295 9 H1 3.8291 -3.2022 -1.6164 H 1 UNK 0.0232 10 H2 3.0521 -1.7331 -2.1560 H 1 UNK 0.0232 11 H3 2.1448 -3.2245 -2.0810 H 1 UNK 0.0232 12 H4 3.3864 -4.2130 0.4563 H 1 UNK 0.0232 13 H5 1.6738 -4.3101 0.1237 H 1 UNK 0.0232 14 H6 2.2352 -3.5820 1.6095 H 1 UNK 0.0232 15 H7 4.5961 -2.1376 0.4029 H 1 UNK 0.0268 16 H8 3.4547 -1.3787 1.5430 H 1 UNK 0.0268 17 H9 3.1149 0.4501 0.0484 H 1 UNK 0.0265 18 H10 4.2001 -0.3090 -1.1329 H 1 UNK 0.0265 19 H11 6.0582 -0.0503 0.3666 H 1 UNK 0.0263 20 H12 4.9746 0.6876 1.5656 H 1 UNK 0.0263 21 H13 5.6661 1.8493 -1.1083 H 1 UNK 0.0230 22 H14 6.2777 2.3930 0.4356 H 1 UNK 0.0230 23 H15 4.5776 2.5511 0.0646 H 1 UNK 0.0230 @BOND 1 2 1 1 2 1 4 1 3 1 3 1 4 5 4 1 5 5 6 1 6 7 6 1 7 1 8 1 8 2 9 1 9 2 10 1 10 2 11 1 11 3 12 1 12 3 13 1 13 3 14 1 14 4 15 1 15 4 16 1 16 5 17 1 17 5 18 1 18 6 19 1 19 6 20 1 20 7 21 1 21 7 22 1 22 7 23 1 @MOLECULE FDBF01061 36 38 0 0 0 SMALL GASTEIGER @ATOM 1 O -1.4230 -0.3200 -2.1180 O.3 1 UNK -0.4855 2 C -2.5260 0.6080 -2.0620 C.3 1 UNK 0.1085 3 C1 -3.4140 0.3130 -0.8250 C.3 1 UNK 0.0062 4 C2 -2.5890 0.4370 0.4800 C.3 1 UNK 0.0042 5 C3 -3.4330 -0.0420 1.6730 C.3 1 UNK 0.0132 6 C4 -4.7530 0.6970 1.7280 C.2 1 UNK 0.1340 7 O1 -5.1990 1.1390 2.7870 O.2 1 UNK -0.2974 8 C5 -5.5540 0.7530 0.4510 C.3 1 UNK 0.0062 9 C6 -4.6780 1.1840 -0.7180 C.3 1 UNK -0.0394 10 C7 -1.2680 -0.2860 0.3260 C.ar 1 UNK 0.0395 11 C8 -0.7780 -0.6100 -0.9470 C.ar 1 UNK 0.1282 12 C9 0.4400 -1.2840 -1.0930 C.ar 1 UNK -0.0194 13 C10 1.2010 -1.6120 0.0250 C.ar 1 UNK -0.0548 14 C11 0.7480 -1.2630 1.2920 C.ar 1 UNK -0.0197 15 C12 -0.4720 -0.6010 1.4400 C.ar 1 UNK 0.1238 16 O2 -0.7810 -0.2160 2.7110 O.3 1 UNK -0.5064 17 C13 -3.3060 0.3500 -3.3640 C.3 1 UNK -0.0249 18 C14 -1.9630 2.0380 -2.1210 C.3 1 UNK -0.0249 19 H -3.7549 -0.6919 -0.9626 H 1 UNK 0.0345 20 H1 -2.3434 1.4594 0.6782 H 1 UNK 0.0359 21 H2 -2.8928 0.1366 2.5792 H 1 UNK 0.0348 22 H3 -3.6295 -1.0874 1.5567 H 1 UNK 0.0348 23 H4 -6.3528 1.4551 0.5684 H 1 UNK 0.0342 24 H5 -5.9429 -0.2227 0.2469 H 1 UNK 0.0342 25 H6 -5.2393 1.0954 -1.6246 H 1 UNK 0.0273 26 H7 -4.3753 2.1974 -0.5556 H 1 UNK 0.0273 27 H8 0.7756 -1.5391 -2.0350 H 1 UNK 0.0654 28 H9 2.0971 -2.1118 -0.0860 H 1 UNK 0.0620 29 H10 1.3139 -1.4934 2.1236 H 1 UNK 0.0654 30 H11 -1.5853 0.2333 2.8820 H 1 UNK 0.2921 31 H12 -3.7090 -0.6411 -3.3479 H 1 UNK 0.0268 32 H13 -2.6473 0.4537 -4.2009 H 1 UNK 0.0268 33 H14 -4.1038 1.0581 -3.4481 H 1 UNK 0.0268 34 H15 -1.4150 2.2428 -1.2251 H 1 UNK 0.0268 35 H16 -2.7694 2.7353 -2.2131 H 1 UNK 0.0268 36 H17 -1.3130 2.1308 -2.9658 H 1 UNK 0.0268 @BOND 1 1 2 1 2 1 11 1 3 2 3 1 4 2 17 1 5 2 18 1 6 3 4 1 7 3 9 1 8 4 5 1 9 4 10 1 10 5 6 1 11 6 7 2 12 6 8 1 13 8 9 1 14 10 11 ar 15 10 15 ar 16 11 12 ar 17 12 13 ar 18 13 14 ar 19 14 15 ar 20 15 16 1 21 3 19 1 22 4 20 1 23 5 21 1 24 5 22 1 25 8 23 1 26 8 24 1 27 9 25 1 28 9 26 1 29 12 27 1 30 13 28 1 31 14 29 1 32 16 30 1 33 17 31 1 34 17 32 1 35 17 33 1 36 18 34 1 37 18 35 1 38 18 36 1 @MOLECULE FDBF01062 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 N 0.6850 -1.2020 0.0010 N.ar 1 UNK -0.2241 2 C 1.3090 -0.0050 0.0030 C.ar 1 UNK 0.1194 3 N1 0.6940 1.1970 0.0040 N.ar 1 UNK -0.2241 4 C1 -0.6470 1.1240 0.0030 C.ar 1 UNK 0.1194 5 N2 -1.3890 0.0050 0.0010 N.ar 1 UNK -0.2241 6 C2 -0.6550 -1.1200 -0.0000 C.ar 1 UNK 0.1194 7 H 2.3410 -0.0089 0.0038 H 1 UNK 0.1048 8 H1 -1.1596 2.0197 0.0039 H 1 UNK 0.1048 9 H2 -1.1740 -2.0120 -0.0017 H 1 UNK 0.1048 @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 2 7 1 8 4 8 1 9 6 9 1 @MOLECULE FDBF01063 19 19 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.4710 -0.9830 -0.0120 C.ar 1 UNK -0.0194 2 C1 0.4320 -1.4170 -0.9660 C.ar 1 UNK -0.0561 3 C2 1.7970 -1.2300 -0.7470 C.ar 1 UNK -0.0614 4 C3 2.2370 -0.6110 0.4240 C.ar 1 UNK -0.0617 5 C4 1.3120 -0.1810 1.3750 C.ar 1 UNK -0.0614 6 C5 -0.0530 -0.3680 1.1550 C.ar 1 UNK -0.0561 7 C6 -2.7150 0.1430 -0.2160 C.3 1 UNK -0.0348 8 C7 -1.9520 -1.1870 -0.2500 C.3 1 UNK 0.0774 9 O -2.4470 -2.0680 0.7570 O.3 1 UNK -0.3875 10 H 0.0997 -1.8738 -1.8297 H 1 UNK 0.0621 11 H1 2.4812 -1.5492 -1.4506 H 1 UNK 0.0618 12 H2 3.2466 -0.4715 0.5861 H 1 UNK 0.0618 13 H3 1.6372 0.2755 2.2415 H 1 UNK 0.0618 14 H4 -0.7427 -0.0514 1.8543 H 1 UNK 0.0621 15 H5 -2.3333 0.7927 -0.9757 H 1 UNK 0.0258 16 H6 -2.5890 0.6021 0.7423 H 1 UNK 0.0258 17 H7 -3.7550 -0.0379 -0.3908 H 1 UNK 0.0258 18 H8 -2.0990 -1.6091 -1.2222 H 1 UNK 0.0641 19 H9 -2.3065 -1.6715 1.6310 H 1 UNK 0.2102 @BOND 1 2 3 ar 2 2 1 ar 3 3 4 ar 4 8 7 1 5 8 1 1 6 8 9 1 7 1 6 ar 8 4 5 ar 9 6 5 ar 10 2 10 1 11 3 11 1 12 4 12 1 13 5 13 1 14 6 14 1 15 7 15 1 16 7 16 1 17 7 17 1 18 8 18 1 19 9 19 1 @MOLECULE FDBF01065 28 29 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.3140 0.1130 -0.7290 C.3 1 UNK 0.0108 2 O 3.4960 1.8200 1.1090 O.2 1 UNK -0.2752 3 C1 4.1610 0.8780 0.6700 C.2 1 UNK 0.2221 4 N 3.6730 -0.0820 -0.2350 N.am 1 UNK -0.2453 5 C2 4.3530 -1.2340 -0.6700 C.2 1 UNK 0.2221 6 O1 3.8620 -2.1010 -1.3970 O.2 1 UNK -0.2752 7 C3 5.7520 -1.4190 -0.1300 C.3 1 UNK 0.0306 8 C4 6.4500 -0.1000 0.1740 C.3 1 UNK -0.0127 9 C5 6.7800 0.7140 -1.0890 C.3 1 UNK -0.0465 10 C6 7.9250 1.6390 -0.6800 C.3 1 UNK -0.0525 11 C7 8.6090 0.9690 0.5100 C.3 1 UNK -0.0525 12 C8 7.8570 -0.3370 0.7500 C.3 1 UNK -0.0465 13 C9 5.5740 0.6680 1.1660 C.3 1 UNK 0.0306 14 H 2.0631 -0.6780 -1.4044 H 1 UNK 0.0433 15 H1 2.2513 1.0513 -1.2395 H 1 UNK 0.0433 16 H2 1.6310 0.1088 0.0947 H 1 UNK 0.0433 17 H3 6.3303 -1.9518 -0.8557 H 1 UNK 0.0364 18 H4 5.6718 -1.9590 0.7902 H 1 UNK 0.0364 19 H5 7.0862 0.0663 -1.8837 H 1 UNK 0.0271 20 H6 5.9321 1.2602 -1.4462 H 1 UNK 0.0271 21 H7 7.5442 2.5981 -0.3973 H 1 UNK 0.0265 22 H8 8.6097 1.7929 -1.4877 H 1 UNK 0.0265 23 H9 8.5487 1.5965 1.3746 H 1 UNK 0.0265 24 H10 9.6465 0.7928 0.3163 H 1 UNK 0.0265 25 H11 8.3390 -1.1468 0.2432 H 1 UNK 0.0271 26 H12 7.8272 -0.5981 1.7872 H 1 UNK 0.0271 27 H13 6.0186 1.6250 1.3431 H 1 UNK 0.0364 28 H14 5.5149 0.0824 2.0596 H 1 UNK 0.0364 @BOND 1 6 5 2 2 9 10 1 3 9 8 1 4 1 4 1 5 10 11 1 6 5 4 am 7 5 7 1 8 4 3 am 9 7 8 1 10 8 12 1 11 8 13 1 12 11 12 1 13 3 2 2 14 3 13 1 15 1 14 1 16 1 15 1 17 1 16 1 18 7 17 1 19 7 18 1 20 9 19 1 21 9 20 1 22 10 21 1 23 10 22 1 24 11 23 1 25 11 24 1 26 12 25 1 27 12 26 1 28 13 27 1 29 13 28 1 @MOLECULE FDBF01066 25 26 0 0 0 SMALL GASTEIGER @ATOM 1 N -6.9630 1.3320 -0.7250 N.ar 1 UNK -0.2228 2 C -6.6190 0.2440 0.0140 C.ar 1 UNK 0.2181 3 N1 -7.5000 -0.5440 0.6880 N.ar 1 UNK -0.2228 4 C1 -8.8000 -0.1940 0.5960 C.ar 1 UNK 0.0326 5 C2 -9.2520 0.8910 -0.1270 C.ar 1 UNK -0.0253 6 C3 -8.2790 1.6250 -0.7740 C.ar 1 UNK 0.0326 7 N2 -2.5240 -0.9010 0.0120 N.4 1 UNK 0.2292 8 C4 -2.8790 0.5230 -0.0250 C.3 1 UNK -0.0174 9 C5 -4.2730 0.7280 -0.6230 C.3 1 UNK 0.0551 10 N3 -5.2620 -0.0900 0.0870 N.pl3 1 UNK -0.2895 11 C6 -4.9080 -1.5040 0.2640 C.3 1 UNK 0.0551 12 C7 -3.4940 -1.6360 0.8340 C.3 1 UNK -0.0174 13 H -9.4957 -0.7705 1.0947 H 1 UNK 0.0831 14 H1 -10.2527 1.1375 -0.1804 H 1 UNK 0.0648 15 H2 -8.5748 2.4447 -1.3268 H 1 UNK 0.0831 16 H3 -1.5920 -1.0070 0.4126 H 1 UNK 0.2015 17 H4 -2.5357 -1.2751 -0.9369 H 1 UNK 0.2015 18 H5 -2.8655 0.9125 0.9715 H 1 UNK 0.0829 19 H6 -2.1673 1.0348 -0.6386 H 1 UNK 0.0829 20 H7 -4.2584 0.4459 -1.6550 H 1 UNK 0.0517 21 H8 -4.5429 1.7589 -0.5261 H 1 UNK 0.0517 22 H9 -4.9533 -1.9994 -0.6833 H 1 UNK 0.0517 23 H10 -5.5994 -1.9505 0.9477 H 1 UNK 0.0517 24 H11 -3.4795 -1.2417 1.8286 H 1 UNK 0.0829 25 H12 -3.2231 -2.6711 0.8369 H 1 UNK 0.0829 @BOND 1 6 1 ar 2 6 5 ar 3 1 2 ar 4 9 8 1 5 9 10 1 6 5 4 ar 7 8 7 1 8 7 12 1 9 2 10 1 10 2 3 ar 11 10 11 1 12 11 12 1 13 4 3 ar 14 4 13 1 15 5 14 1 16 6 15 1 17 7 16 1 18 7 17 1 19 8 18 1 20 8 19 1 21 9 20 1 22 9 21 1 23 11 22 1 24 11 23 1 25 12 24 1 26 12 25 1 @MOLECULE FDBF01067 31 32 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.3140 0.1130 -0.7290 C.3 1 UNK 0.0195 2 O 3.4960 1.8200 1.1090 O.2 1 UNK -0.2752 3 C1 4.1610 0.8780 0.6700 C.2 1 UNK 0.2223 4 N 3.6730 -0.0820 -0.2350 N.am 1 UNK -0.2424 5 C2 4.3530 -1.2340 -0.6700 C.2 1 UNK 0.2223 6 O1 3.8620 -2.1010 -1.3970 O.2 1 UNK -0.2752 7 C3 5.7520 -1.4190 -0.1300 C.3 1 UNK 0.0306 8 C4 6.4500 -0.1000 0.1740 C.3 1 UNK -0.0127 9 C5 6.7800 0.7140 -1.0890 C.3 1 UNK -0.0465 10 C6 7.9250 1.6390 -0.6800 C.3 1 UNK -0.0525 11 C7 8.6090 0.9690 0.5100 C.3 1 UNK -0.0525 12 C8 7.8570 -0.3370 0.7500 C.3 1 UNK -0.0465 13 C9 5.5740 0.6680 1.1660 C.3 1 UNK 0.0306 14 C10 1.2710 -0.5530 0.1620 C.3 1 UNK -0.0488 15 H 2.2426 -0.3034 -1.7121 H 1 UNK 0.0467 16 H1 2.1160 1.1645 -0.7335 H 1 UNK 0.0467 17 H2 6.3303 -1.9518 -0.8557 H 1 UNK 0.0364 18 H3 5.6718 -1.9590 0.7902 H 1 UNK 0.0364 19 H4 7.0862 0.0663 -1.8837 H 1 UNK 0.0271 20 H5 5.9321 1.2602 -1.4462 H 1 UNK 0.0271 21 H6 7.5442 2.5981 -0.3973 H 1 UNK 0.0265 22 H7 8.6097 1.7929 -1.4877 H 1 UNK 0.0265 23 H8 8.5487 1.5965 1.3746 H 1 UNK 0.0265 24 H9 9.6465 0.7928 0.3163 H 1 UNK 0.0265 25 H10 8.3390 -1.1468 0.2432 H 1 UNK 0.0271 26 H11 7.8272 -0.5981 1.7872 H 1 UNK 0.0271 27 H12 6.0186 1.6250 1.3431 H 1 UNK 0.0364 28 H13 5.5149 0.0824 2.0596 H 1 UNK 0.0364 29 H14 1.4441 -1.6086 0.1860 H 1 UNK 0.0245 30 H15 0.2934 -0.3607 -0.2282 H 1 UNK 0.0245 31 H16 1.3436 -0.1570 1.1534 H 1 UNK 0.0245 @BOND 1 6 5 2 2 9 10 1 3 9 8 1 4 1 4 1 5 1 14 1 6 10 11 1 7 5 4 am 8 5 7 1 9 4 3 am 10 7 8 1 11 8 12 1 12 8 13 1 13 11 12 1 14 3 2 2 15 3 13 1 16 1 15 1 17 1 16 1 18 7 17 1 19 7 18 1 20 9 19 1 21 9 20 1 22 10 21 1 23 10 22 1 24 11 23 1 25 11 24 1 26 12 25 1 27 12 26 1 28 13 27 1 29 13 28 1 30 14 29 1 31 14 30 1 32 14 31 1 @MOLECULE FDBF01069 34 35 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.3140 0.1130 -0.7290 C.3 1 UNK 0.0221 2 O 3.4960 1.8200 1.1090 O.2 1 UNK -0.2752 3 C1 4.1610 0.8780 0.6700 C.2 1 UNK 0.2223 4 N 3.6730 -0.0820 -0.2350 N.am 1 UNK -0.2422 5 C2 4.3530 -1.2340 -0.6700 C.2 1 UNK 0.2223 6 O1 3.8620 -2.1010 -1.3970 O.2 1 UNK -0.2752 7 C3 5.7520 -1.4190 -0.1300 C.3 1 UNK 0.0306 8 C4 6.4500 -0.1000 0.1740 C.3 1 UNK -0.0127 9 C5 6.7800 0.7140 -1.0890 C.3 1 UNK -0.0465 10 C6 7.9250 1.6390 -0.6800 C.3 1 UNK -0.0525 11 C7 8.6090 0.9690 0.5100 C.3 1 UNK -0.0525 12 C8 7.8570 -0.3370 0.7500 C.3 1 UNK -0.0465 13 C9 5.5740 0.6680 1.1660 C.3 1 UNK 0.0306 14 C10 -0.1570 -0.3710 -0.3650 C.3 1 UNK -0.0638 15 C11 1.2710 -0.5530 0.1620 C.3 1 UNK -0.0395 16 H 2.2426 -0.3034 -1.7121 H 1 UNK 0.0469 17 H1 2.1160 1.1645 -0.7335 H 1 UNK 0.0469 18 H2 6.3303 -1.9518 -0.8557 H 1 UNK 0.0364 19 H3 5.6718 -1.9590 0.7902 H 1 UNK 0.0364 20 H4 7.0862 0.0663 -1.8837 H 1 UNK 0.0271 21 H5 5.9321 1.2602 -1.4462 H 1 UNK 0.0271 22 H6 7.5442 2.5981 -0.3973 H 1 UNK 0.0265 23 H7 8.6097 1.7929 -1.4877 H 1 UNK 0.0265 24 H8 8.5487 1.5965 1.3746 H 1 UNK 0.0265 25 H9 9.6465 0.7928 0.3163 H 1 UNK 0.0265 26 H10 8.3390 -1.1468 0.2432 H 1 UNK 0.0271 27 H11 7.8272 -0.5981 1.7872 H 1 UNK 0.0271 28 H12 6.0186 1.6250 1.3431 H 1 UNK 0.0364 29 H13 5.5149 0.0824 2.0596 H 1 UNK 0.0364 30 H14 -0.8454 -0.8558 0.2953 H 1 UNK 0.0230 31 H15 -0.2347 -0.8027 -1.3410 H 1 UNK 0.0230 32 H16 -0.3876 0.6725 -0.4172 H 1 UNK 0.0230 33 H17 1.3324 -0.1246 1.1406 H 1 UNK 0.0278 34 H18 1.4798 -1.6023 0.1768 H 1 UNK 0.0278 @BOND 1 6 5 2 2 9 10 1 3 9 8 1 4 1 4 1 5 1 15 1 6 10 11 1 7 5 4 am 8 5 7 1 9 14 15 1 10 4 3 am 11 7 8 1 12 8 12 1 13 8 13 1 14 11 12 1 15 3 2 2 16 3 13 1 17 1 16 1 18 1 17 1 19 7 18 1 20 7 19 1 21 9 20 1 22 9 21 1 23 10 22 1 24 10 23 1 25 11 24 1 26 11 25 1 27 12 26 1 28 12 27 1 29 13 28 1 30 13 29 1 31 14 30 1 32 14 31 1 33 14 32 1 34 15 33 1 35 15 34 1 @MOLECULE FDBF01071 37 38 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.3140 0.1130 -0.7290 C.3 1 UNK 0.0223 2 O 3.4960 1.8200 1.1090 O.2 1 UNK -0.2752 3 C1 4.1610 0.8780 0.6700 C.2 1 UNK 0.2223 4 N 3.6730 -0.0820 -0.2350 N.am 1 UNK -0.2421 5 C2 4.3530 -1.2340 -0.6700 C.2 1 UNK 0.2223 6 O1 3.8620 -2.1010 -1.3970 O.2 1 UNK -0.2752 7 C3 5.7520 -1.4190 -0.1300 C.3 1 UNK 0.0306 8 C4 6.4500 -0.1000 0.1740 C.3 1 UNK -0.0127 9 C5 6.7800 0.7140 -1.0890 C.3 1 UNK -0.0465 10 C6 7.9250 1.6390 -0.6800 C.3 1 UNK -0.0525 11 C7 8.6090 0.9690 0.5100 C.3 1 UNK -0.0525 12 C8 7.8570 -0.3370 0.7500 C.3 1 UNK -0.0465 13 C9 5.5740 0.6680 1.1660 C.3 1 UNK 0.0306 14 C10 -1.1700 -1.0790 0.5350 C.3 1 UNK -0.0652 15 C11 -0.1570 -0.3710 -0.3650 C.3 1 UNK -0.0545 16 C12 1.2710 -0.5530 0.1620 C.3 1 UNK -0.0369 17 H 2.2426 -0.3034 -1.7121 H 1 UNK 0.0469 18 H1 2.1160 1.1645 -0.7335 H 1 UNK 0.0469 19 H2 6.3303 -1.9518 -0.8557 H 1 UNK 0.0364 20 H3 5.6718 -1.9590 0.7902 H 1 UNK 0.0364 21 H4 7.0862 0.0663 -1.8837 H 1 UNK 0.0271 22 H5 5.9321 1.2602 -1.4462 H 1 UNK 0.0271 23 H6 7.5442 2.5981 -0.3973 H 1 UNK 0.0265 24 H7 8.6097 1.7929 -1.4877 H 1 UNK 0.0265 25 H8 8.5487 1.5965 1.3746 H 1 UNK 0.0265 26 H9 9.6465 0.7928 0.3163 H 1 UNK 0.0265 27 H10 8.3390 -1.1468 0.2432 H 1 UNK 0.0271 28 H11 7.8272 -0.5981 1.7872 H 1 UNK 0.0271 29 H12 6.0186 1.6250 1.3431 H 1 UNK 0.0364 30 H13 5.5149 0.0824 2.0596 H 1 UNK 0.0364 31 H14 -2.1557 -0.9356 0.1442 H 1 UNK 0.0230 32 H15 -1.1153 -0.6717 1.5229 H 1 UNK 0.0230 33 H16 -0.9480 -2.1252 0.5677 H 1 UNK 0.0230 34 H17 -0.2202 -0.7801 -1.3517 H 1 UNK 0.0263 35 H18 -0.3846 0.6745 -0.3762 H 1 UNK 0.0263 36 H19 1.3324 -0.1246 1.1406 H 1 UNK 0.0280 37 H20 1.4798 -1.6023 0.1768 H 1 UNK 0.0280 @BOND 1 6 5 2 2 9 10 1 3 9 8 1 4 1 4 1 5 1 16 1 6 10 11 1 7 5 4 am 8 5 7 1 9 15 16 1 10 15 14 1 11 4 3 am 12 7 8 1 13 8 12 1 14 8 13 1 15 11 12 1 16 3 2 2 17 3 13 1 18 1 17 1 19 1 18 1 20 7 19 1 21 7 20 1 22 9 21 1 23 9 22 1 24 10 23 1 25 10 24 1 26 11 25 1 27 11 26 1 28 12 27 1 29 12 28 1 30 13 29 1 31 13 30 1 32 14 31 1 33 14 32 1 34 14 33 1 35 15 34 1 36 15 35 1 37 16 36 1 38 16 37 1 @MOLECULE FDBF01072 25 26 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.4960 1.8200 1.1090 O.2 1 UNK -0.2754 2 C 4.1610 0.8780 0.6700 C.2 1 UNK 0.2197 3 N 3.6730 -0.0820 -0.2350 N.am 1 UNK -0.2564 4 C1 4.3530 -1.2340 -0.6700 C.2 1 UNK 0.2197 5 O1 3.8620 -2.1010 -1.3970 O.2 1 UNK -0.2754 6 C2 5.7520 -1.4190 -0.1300 C.3 1 UNK 0.0304 7 C3 6.4500 -0.1000 0.1740 C.3 1 UNK -0.0128 8 C4 6.7800 0.7140 -1.0890 C.3 1 UNK -0.0465 9 C5 7.9250 1.6390 -0.6800 C.3 1 UNK -0.0525 10 C6 8.6090 0.9690 0.5100 C.3 1 UNK -0.0525 11 C7 7.8570 -0.3370 0.7500 C.3 1 UNK -0.0465 12 C8 5.5740 0.6680 1.1660 C.3 1 UNK 0.0304 13 H 2.7701 0.0664 -0.5983 H 1 UNK 0.1575 14 H1 6.3303 -1.9518 -0.8557 H 1 UNK 0.0364 15 H2 5.6718 -1.9590 0.7902 H 1 UNK 0.0364 16 H3 5.9300 1.2841 -1.4010 H 1 UNK 0.0271 17 H4 7.0479 0.0850 -1.9121 H 1 UNK 0.0271 18 H5 7.5442 2.5981 -0.3973 H 1 UNK 0.0265 19 H6 8.6097 1.7929 -1.4877 H 1 UNK 0.0265 20 H7 8.5487 1.5965 1.3746 H 1 UNK 0.0265 21 H8 9.6465 0.7928 0.3163 H 1 UNK 0.0265 22 H9 8.3390 -1.1468 0.2432 H 1 UNK 0.0271 23 H10 7.8272 -0.5981 1.7872 H 1 UNK 0.0271 24 H11 5.5349 0.1178 2.0828 H 1 UNK 0.0364 25 H12 6.0131 1.6348 1.2976 H 1 UNK 0.0364 @BOND 1 1 2 2 2 2 3 am 3 2 12 1 4 3 4 am 5 4 5 2 6 4 6 1 7 6 7 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 3 13 1 15 6 14 1 16 6 15 1 17 8 16 1 18 8 17 1 19 9 18 1 20 9 19 1 21 10 20 1 22 10 21 1 23 11 22 1 24 11 23 1 25 12 24 1 26 12 25 1 @MOLECULE FDBF01073 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 P 5.4360 2.2080 1.1240 P.3 1 UNK 0.1634 2 O 6.9180 2.8120 1.1710 O.3 1 UNK -0.3494 3 O1 4.6410 2.8540 2.2050 O.3 1 UNK -0.3494 4 C 4.6760 2.6010 -0.4930 C.3 1 UNK 0.0053 5 H 7.4554 2.4047 0.4737 H 1 UNK 0.2170 6 H1 3.7370 2.5025 2.1957 H 1 UNK 0.2170 7 H2 5.2424 2.1397 -1.2748 H 1 UNK 0.0321 8 H3 4.6691 3.6614 -0.6355 H 1 UNK 0.0321 9 H4 3.6720 2.2317 -0.5144 H 1 UNK 0.0321 @BOND 1 4 1 1 2 1 2 1 3 1 3 1 4 2 5 1 5 3 6 1 6 4 7 1 7 4 8 1 8 4 9 1 @MOLECULE FDBF01074 34 35 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 0.2030 3 N 2.6910 1.2190 -0.9190 N.am 1 UNK -0.2955 4 C1 3.5450 0.2550 -1.5820 C.3 1 UNK 0.0182 5 C2 2.5680 -0.9170 -1.8040 C.3 1 UNK -0.0203 6 C3 1.1490 -0.3160 -1.6900 C.3 1 UNK -0.0245 7 C4 1.2740 0.9410 -0.8080 C.3 1 UNK 0.0655 8 O1 -0.2240 0.8930 1.0240 O.co2 1 UNK -0.5479 9 C5 0.9260 0.5890 0.6110 C.2 1 UNK 0.0622 10 O2 1.8000 0.0250 1.3230 O.co2 1 UNK -0.5479 11 C6 2.7780 -1.9610 -0.6890 C.3 1 UNK -0.0367 12 C7 1.6760 -3.0390 -0.7460 C.3 1 UNK -0.0499 13 C8 1.8870 -4.0550 0.3950 C.3 1 UNK -0.0528 14 C9 3.2680 -4.7250 0.2430 C.3 1 UNK -0.0530 15 C10 4.3770 -3.6540 0.2810 C.3 1 UNK -0.0528 16 C11 4.1570 -2.6330 -0.8530 C.3 1 UNK -0.0499 17 H 4.2140 2.5221 -0.4694 H 1 UNK 0.1253 18 H1 3.9170 0.6353 -2.5104 H 1 UNK 0.0467 19 H2 4.4219 -0.0062 -1.0273 H 1 UNK 0.0467 20 H3 2.7174 -1.3920 -2.7511 H 1 UNK 0.0319 21 H4 0.4846 -1.0212 -1.2360 H 1 UNK 0.0290 22 H5 0.7536 -0.0735 -2.6542 H 1 UNK 0.0290 23 H6 0.6411 1.7569 -1.0885 H 1 UNK 0.0562 24 H7 2.7308 -1.4621 0.2564 H 1 UNK 0.0304 25 H8 1.7219 -3.5458 -1.6872 H 1 UNK 0.0268 26 H9 0.7184 -2.5745 -0.6358 H 1 UNK 0.0268 27 H10 1.1222 -4.8021 0.3524 H 1 UNK 0.0265 28 H11 1.8401 -3.5474 1.3358 H 1 UNK 0.0265 29 H12 3.4164 -5.4182 1.0445 H 1 UNK 0.0265 30 H13 3.3083 -5.2413 -0.6933 H 1 UNK 0.0265 31 H14 4.3505 -3.1487 1.2238 H 1 UNK 0.0265 32 H15 5.3284 -4.1262 0.1512 H 1 UNK 0.0265 33 H16 4.9230 -1.8869 -0.8131 H 1 UNK 0.0268 34 H17 4.1948 -3.1376 -1.7958 H 1 UNK 0.0268 @BOND 1 5 6 1 2 5 4 1 3 5 11 1 4 6 7 1 5 4 3 1 6 3 7 1 7 3 2 am 8 16 11 1 9 16 15 1 10 7 9 1 11 12 11 1 12 12 13 1 13 2 1 2 14 14 15 1 15 14 13 1 16 9 8 ar 17 9 10 ar 18 2 17 1 19 4 18 1 20 4 19 1 21 5 20 1 22 6 21 1 23 6 22 1 24 7 23 1 25 11 24 1 26 12 25 1 27 12 26 1 28 13 27 1 29 13 28 1 30 14 29 1 31 14 30 1 32 15 31 1 33 15 32 1 34 16 33 1 35 16 34 1 @MOLECULE FDBF01075 21 21 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.5060 3.1960 0.1540 O.2 1 UNK -0.2759 2 C 3.1980 2.3560 -0.3980 C.2 1 UNK 0.2130 3 N 2.6910 1.2190 -0.9190 N.am 1 UNK -0.2935 4 C1 3.5450 0.2550 -1.5820 C.3 1 UNK 0.0154 5 C2 2.5680 -0.9170 -1.8040 C.3 1 UNK -0.0351 6 C3 1.1490 -0.3160 -1.6900 C.3 1 UNK -0.0276 7 C4 1.2740 0.9410 -0.8080 C.3 1 UNK 0.0654 8 O1 -0.2240 0.8930 1.0240 O.co2 1 UNK -0.5479 9 C5 0.9260 0.5890 0.6110 C.2 1 UNK 0.0622 10 O2 1.8000 0.0250 1.3230 O.co2 1 UNK -0.5479 11 C6 4.6760 2.6010 -0.4930 C.3 1 UNK 0.0124 12 H 3.9170 0.6353 -2.5104 H 1 UNK 0.0465 13 H1 4.4219 -0.0062 -1.0273 H 1 UNK 0.0465 14 H2 2.7140 -1.3441 -2.7741 H 1 UNK 0.0281 15 H3 2.7221 -1.6968 -1.0877 H 1 UNK 0.0281 16 H4 0.4846 -1.0212 -1.2360 H 1 UNK 0.0287 17 H5 0.7536 -0.0735 -2.6542 H 1 UNK 0.0287 18 H6 0.6411 1.7569 -1.0885 H 1 UNK 0.0562 19 H7 5.1415 1.7815 -0.9996 H 1 UNK 0.0323 20 H8 5.0865 2.6916 0.4910 H 1 UNK 0.0323 21 H9 4.8535 3.5045 -1.0381 H 1 UNK 0.0323 @BOND 1 5 6 1 2 5 4 1 3 6 7 1 4 4 3 1 5 3 7 1 6 3 2 am 7 7 9 1 8 11 2 1 9 2 1 2 10 9 8 ar 11 9 10 ar 12 4 12 1 13 4 13 1 14 5 14 1 15 5 15 1 16 6 16 1 17 6 17 1 18 7 18 1 19 11 19 1 20 11 20 1 21 11 21 1 @MOLECULE FDBF01076 17 16 0 0 0 SMALL GASTEIGER @ATOM 1 C 8.3740 1.2240 0.0490 C.3 1 UNK -0.0124 2 C1 9.1790 0.9500 -1.2350 C.3 1 UNK -0.0596 3 C2 9.2070 0.8540 1.2910 C.3 1 UNK -0.0596 4 C3 7.8950 2.6890 0.1330 C.3 1 UNK 0.0945 5 O 8.9840 3.5690 0.4540 O.3 1 UNK -0.4666 6 C4 9.6730 3.9640 -0.6230 C.2 1 UNK 0.2943 7 O1 9.3720 3.6710 -1.7710 O.2 1 UNK -0.2546 8 H 7.4999 0.6077 0.0178 H 1 UNK 0.0328 9 H1 10.0634 1.5522 -1.2368 H 1 UNK 0.0233 10 H2 8.5813 1.1915 -2.0890 H 1 UNK 0.0233 11 H3 9.4515 -0.0841 -1.2713 H 1 UNK 0.0233 12 H4 10.0832 1.4670 1.3283 H 1 UNK 0.0233 13 H5 9.4939 -0.1753 1.2344 H 1 UNK 0.0233 14 H6 8.6224 1.0133 2.1729 H 1 UNK 0.0233 15 H7 7.1451 2.7690 0.8920 H 1 UNK 0.0700 16 H8 7.4967 2.9726 -0.8188 H 1 UNK 0.0700 17 H9 10.5087 4.5513 -0.4756 H 1 UNK 0.1512 @BOND 1 7 6 2 2 2 1 1 3 6 5 1 4 1 4 1 5 1 3 1 6 4 5 1 7 1 8 1 8 2 9 1 9 2 10 1 10 2 11 1 11 3 12 1 12 3 13 1 13 3 14 1 14 4 15 1 15 4 16 1 16 6 17 1 @MOLECULE FDBF01077 12 11 0 0 0 SMALL GASTEIGER @ATOM 1 P 5.4360 2.2080 1.1240 P.3 1 UNK 0.1964 2 O 6.9180 2.8120 1.1710 O.2 1 UNK -0.2916 3 O1 4.6410 2.8540 2.2050 O.3 1 UNK -0.3439 4 C 4.6760 2.6010 -0.4930 C.3 1 UNK 0.0123 5 C1 5.4180 0.3980 1.3980 C.3 1 UNK 0.0123 6 H 4.6399 3.8153 2.0752 H 1 UNK 0.2176 7 H1 5.2424 2.1397 -1.2748 H 1 UNK 0.0328 8 H2 4.6691 3.6614 -0.6355 H 1 UNK 0.0328 9 H3 3.6720 2.2317 -0.5144 H 1 UNK 0.0328 10 H4 5.9852 -0.0847 0.6297 H 1 UNK 0.0328 11 H5 4.4088 0.0434 1.3724 H 1 UNK 0.0328 12 H6 5.8495 0.1774 2.3520 H 1 UNK 0.0328 @BOND 1 4 1 1 2 1 2 2 3 1 5 1 4 1 3 1 5 3 6 1 6 4 7 1 7 4 8 1 8 4 9 1 9 5 10 1 10 5 11 1 11 5 12 1 @MOLECULE FDBF01078 12 11 0 0 0 SMALL GASTEIGER @ATOM 1 P 5.4360 2.2080 1.1240 P.3 1 UNK 0.1664 2 O 6.9180 2.8120 1.1710 O.3 1 UNK -0.3493 3 O1 4.6410 2.8540 2.2050 O.3 1 UNK -0.3493 4 C 5.9740 -0.3970 0.2040 C.3 1 UNK -0.0572 5 C1 5.4180 0.3980 1.3980 C.3 1 UNK 0.0142 6 H 7.4554 2.4047 0.4737 H 1 UNK 0.2170 7 H1 4.6399 3.8153 2.0752 H 1 UNK 0.2170 8 H2 5.9371 -1.4435 0.4241 H 1 UNK 0.0234 9 H3 6.9876 -0.1061 0.0228 H 1 UNK 0.0234 10 H4 5.3839 -0.1943 -0.6653 H 1 UNK 0.0234 11 H5 6.0120 0.1779 2.2603 H 1 UNK 0.0354 12 H6 4.3975 0.1047 1.5301 H 1 UNK 0.0354 @BOND 1 4 5 1 2 1 2 1 3 1 5 1 4 1 3 1 5 2 6 1 6 3 7 1 7 4 8 1 8 4 9 1 9 4 10 1 10 5 11 1 11 5 12 1 @MOLECULE FDBF01079 37 38 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.5060 3.1960 0.1540 O.2 1 UNK -0.2759 2 C 3.1980 2.3560 -0.3980 C.2 1 UNK 0.2130 3 N 2.6910 1.2190 -0.9190 N.am 1 UNK -0.2932 4 C1 3.5450 0.2550 -1.5820 C.3 1 UNK 0.0185 5 C2 2.5680 -0.9170 -1.8040 C.3 1 UNK -0.0203 6 C3 1.1490 -0.3160 -1.6900 C.3 1 UNK -0.0245 7 C4 1.2740 0.9410 -0.8080 C.3 1 UNK 0.0657 8 O1 -0.2240 0.8930 1.0240 O.co2 1 UNK -0.5479 9 C5 0.9260 0.5890 0.6110 C.2 1 UNK 0.0622 10 O2 1.8000 0.0250 1.3230 O.co2 1 UNK -0.5479 11 C6 4.6760 2.6010 -0.4930 C.3 1 UNK 0.0124 12 C7 2.7780 -1.9610 -0.6890 C.3 1 UNK -0.0367 13 C8 1.6760 -3.0390 -0.7460 C.3 1 UNK -0.0499 14 C9 1.8870 -4.0550 0.3950 C.3 1 UNK -0.0528 15 C10 3.2680 -4.7250 0.2430 C.3 1 UNK -0.0530 16 C11 4.3770 -3.6540 0.2810 C.3 1 UNK -0.0528 17 C12 4.1570 -2.6330 -0.8530 C.3 1 UNK -0.0499 18 H 3.9170 0.6353 -2.5104 H 1 UNK 0.0467 19 H1 4.4219 -0.0062 -1.0273 H 1 UNK 0.0467 20 H2 2.7174 -1.3920 -2.7511 H 1 UNK 0.0319 21 H3 0.4846 -1.0212 -1.2360 H 1 UNK 0.0290 22 H4 0.7536 -0.0735 -2.6542 H 1 UNK 0.0290 23 H5 0.6411 1.7569 -1.0885 H 1 UNK 0.0562 24 H6 5.1415 1.7815 -0.9996 H 1 UNK 0.0323 25 H7 5.0865 2.6916 0.4910 H 1 UNK 0.0323 26 H8 4.8535 3.5045 -1.0381 H 1 UNK 0.0323 27 H9 2.7308 -1.4621 0.2564 H 1 UNK 0.0304 28 H10 1.7219 -3.5458 -1.6872 H 1 UNK 0.0268 29 H11 0.7184 -2.5745 -0.6358 H 1 UNK 0.0268 30 H12 1.1222 -4.8021 0.3524 H 1 UNK 0.0265 31 H13 1.8401 -3.5474 1.3358 H 1 UNK 0.0265 32 H14 3.4164 -5.4182 1.0445 H 1 UNK 0.0265 33 H15 3.3083 -5.2413 -0.6933 H 1 UNK 0.0265 34 H16 4.3505 -3.1487 1.2238 H 1 UNK 0.0265 35 H17 5.3284 -4.1262 0.1512 H 1 UNK 0.0265 36 H18 4.9230 -1.8869 -0.8131 H 1 UNK 0.0268 37 H19 4.1948 -3.1376 -1.7958 H 1 UNK 0.0268 @BOND 1 5 6 1 2 5 4 1 3 5 12 1 4 6 7 1 5 4 3 1 6 3 7 1 7 3 2 am 8 17 12 1 9 17 16 1 10 7 9 1 11 13 12 1 12 13 14 1 13 11 2 1 14 2 1 2 15 15 16 1 16 15 14 1 17 9 8 ar 18 9 10 ar 19 4 18 1 20 4 19 1 21 5 20 1 22 6 21 1 23 6 22 1 24 7 23 1 25 11 24 1 26 11 25 1 27 11 26 1 28 12 27 1 29 13 28 1 30 13 29 1 31 14 30 1 32 14 31 1 33 15 32 1 34 15 33 1 35 16 34 1 36 16 35 1 37 17 36 1 38 17 37 1 @MOLECULE FDBF01080 15 14 0 0 0 SMALL GASTEIGER @ATOM 1 P 5.4360 2.2080 1.1240 P.3 1 UNK 0.1991 2 O 6.9180 2.8120 1.1710 O.2 1 UNK -0.2913 3 O1 4.6410 2.8540 2.2050 O.3 1 UNK -0.3437 4 C 4.6760 2.6010 -0.4930 C.3 1 UNK 0.0126 5 C1 5.9740 -0.3970 0.2040 C.3 1 UNK -0.0565 6 C2 5.4180 0.3980 1.3980 C.3 1 UNK 0.0212 7 H 4.6399 3.8153 2.0752 H 1 UNK 0.2176 8 H1 5.2424 2.1397 -1.2748 H 1 UNK 0.0328 9 H2 4.6691 3.6614 -0.6355 H 1 UNK 0.0328 10 H3 3.6720 2.2317 -0.5144 H 1 UNK 0.0328 11 H4 5.9371 -1.4435 0.4241 H 1 UNK 0.0235 12 H5 6.9876 -0.1061 0.0228 H 1 UNK 0.0235 13 H6 5.3839 -0.1943 -0.6653 H 1 UNK 0.0235 14 H7 6.0120 0.1779 2.2603 H 1 UNK 0.0361 15 H8 4.3975 0.1047 1.5301 H 1 UNK 0.0361 @BOND 1 4 1 1 2 5 6 1 3 1 2 2 4 1 6 1 5 1 3 1 6 3 7 1 7 4 8 1 8 4 9 1 9 4 10 1 10 5 11 1 11 5 12 1 12 5 13 1 13 6 14 1 14 6 15 1 @MOLECULE FDBF01081 15 14 0 0 0 SMALL GASTEIGER @ATOM 1 P 5.4360 2.2080 1.1240 P.3 1 UNK 0.1667 2 O 6.9180 2.8120 1.1710 O.3 1 UNK -0.3492 3 O1 4.6410 2.8540 2.2050 O.3 1 UNK -0.3492 4 C 5.9740 -0.3970 0.2040 C.3 1 UNK -0.0479 5 C1 5.4180 0.3980 1.3980 C.3 1 UNK 0.0168 6 C2 6.8780 -1.5300 0.7190 C.3 1 UNK -0.0648 7 H 7.4554 2.4047 0.4737 H 1 UNK 0.2170 8 H1 4.6399 3.8153 2.0752 H 1 UNK 0.2170 9 H2 5.1629 -0.8142 -0.3555 H 1 UNK 0.0267 10 H3 6.5429 0.2553 -0.4251 H 1 UNK 0.0267 11 H4 6.0120 0.1779 2.2603 H 1 UNK 0.0357 12 H5 4.3975 0.1047 1.5301 H 1 UNK 0.0357 13 H6 6.3090 -2.1822 1.3481 H 1 UNK 0.0230 14 H7 7.6891 -1.1128 1.2785 H 1 UNK 0.0230 15 H8 7.2647 -2.0831 -0.1113 H 1 UNK 0.0230 @BOND 1 4 6 1 2 4 5 1 3 1 2 1 4 1 5 1 5 1 3 1 6 2 7 1 7 3 8 1 8 4 9 1 9 4 10 1 10 5 11 1 11 5 12 1 12 6 13 1 13 6 14 1 14 6 15 1 @MOLECULE FDBF01082 18 17 0 0 0 SMALL GASTEIGER @ATOM 1 P 5.4360 2.2080 1.1240 P.3 1 UNK 0.1667 2 O 6.9180 2.8120 1.1710 O.3 1 UNK -0.3492 3 O1 4.6410 2.8540 2.2050 O.3 1 UNK -0.3492 4 C 5.9740 -0.3970 0.2040 C.3 1 UNK -0.0453 5 C1 5.4180 0.3980 1.3980 C.3 1 UNK 0.0170 6 C2 6.8780 -1.5300 0.7190 C.3 1 UNK -0.0555 7 C3 7.6290 -2.1540 -0.4720 C.3 1 UNK -0.0653 8 H 7.4554 2.4047 0.4737 H 1 UNK 0.2170 9 H1 4.6399 3.8153 2.0752 H 1 UNK 0.2170 10 H2 5.1629 -0.8142 -0.3555 H 1 UNK 0.0270 11 H3 6.5429 0.2553 -0.4251 H 1 UNK 0.0270 12 H4 6.0120 0.1779 2.2603 H 1 UNK 0.0357 13 H5 4.3975 0.1047 1.5301 H 1 UNK 0.0357 14 H6 7.5830 -1.1354 1.4205 H 1 UNK 0.0263 15 H7 6.2822 -2.2764 1.2014 H 1 UNK 0.0263 16 H8 8.2233 -1.4043 -0.9513 H 1 UNK 0.0230 17 H9 6.9225 -2.5500 -1.1712 H 1 UNK 0.0230 18 H10 8.2630 -2.9412 -0.1210 H 1 UNK 0.0230 @BOND 1 7 6 1 2 4 6 1 3 4 5 1 4 1 2 1 5 1 5 1 6 1 3 1 7 2 8 1 8 3 9 1 9 4 10 1 10 4 11 1 11 5 12 1 12 5 13 1 13 6 14 1 14 6 15 1 15 7 16 1 16 7 17 1 17 7 18 1 @MOLECULE FDBF01083 18 17 0 0 0 SMALL GASTEIGER @ATOM 1 P 5.4360 2.2080 1.1240 P.3 1 UNK 0.1993 2 O 6.9180 2.8120 1.1710 O.2 1 UNK -0.2913 3 O1 4.6410 2.8540 2.2050 O.3 1 UNK -0.3437 4 C 4.6760 2.6010 -0.4930 C.3 1 UNK 0.0126 5 C1 5.9740 -0.3970 0.2040 C.3 1 UNK -0.0472 6 C2 5.4180 0.3980 1.3980 C.3 1 UNK 0.0238 7 C3 6.8780 -1.5300 0.7190 C.3 1 UNK -0.0648 8 H 4.6399 3.8153 2.0752 H 1 UNK 0.2176 9 H1 5.2424 2.1397 -1.2748 H 1 UNK 0.0328 10 H2 4.6691 3.6614 -0.6355 H 1 UNK 0.0328 11 H3 3.6720 2.2317 -0.5144 H 1 UNK 0.0328 12 H4 5.1629 -0.8142 -0.3555 H 1 UNK 0.0268 13 H5 6.5429 0.2553 -0.4251 H 1 UNK 0.0268 14 H6 6.0120 0.1779 2.2603 H 1 UNK 0.0364 15 H7 4.3975 0.1047 1.5301 H 1 UNK 0.0364 16 H8 6.3090 -2.1822 1.3481 H 1 UNK 0.0230 17 H9 7.6891 -1.1128 1.2785 H 1 UNK 0.0230 18 H10 7.2647 -2.0831 -0.1113 H 1 UNK 0.0230 @BOND 1 4 1 1 2 5 7 1 3 5 6 1 4 1 2 2 5 1 6 1 6 1 3 1 7 3 8 1 8 4 9 1 9 4 10 1 10 4 11 1 11 5 12 1 12 5 13 1 13 6 14 1 14 6 15 1 15 7 16 1 16 7 17 1 17 7 18 1 @MOLECULE FDBF01084 21 20 0 0 0 SMALL GASTEIGER @ATOM 1 P 5.4360 2.2080 1.1240 P.3 1 UNK 0.1993 2 O 6.9180 2.8120 1.1710 O.2 1 UNK -0.2913 3 O1 4.6410 2.8540 2.2050 O.3 1 UNK -0.3437 4 C 4.6760 2.6010 -0.4930 C.3 1 UNK 0.0126 5 C1 5.9740 -0.3970 0.2040 C.3 1 UNK -0.0446 6 C2 5.4180 0.3980 1.3980 C.3 1 UNK 0.0241 7 C3 6.8780 -1.5300 0.7190 C.3 1 UNK -0.0554 8 C4 7.6290 -2.1540 -0.4720 C.3 1 UNK -0.0653 9 H 4.6399 3.8153 2.0752 H 1 UNK 0.2176 10 H1 5.2424 2.1397 -1.2748 H 1 UNK 0.0328 11 H2 4.6691 3.6614 -0.6355 H 1 UNK 0.0328 12 H3 3.6720 2.2317 -0.5144 H 1 UNK 0.0328 13 H4 5.1629 -0.8142 -0.3555 H 1 UNK 0.0270 14 H5 6.5429 0.2553 -0.4251 H 1 UNK 0.0270 15 H6 6.0120 0.1779 2.2603 H 1 UNK 0.0364 16 H7 4.3975 0.1047 1.5301 H 1 UNK 0.0364 17 H8 7.5830 -1.1354 1.4205 H 1 UNK 0.0263 18 H9 6.2822 -2.2764 1.2014 H 1 UNK 0.0263 19 H10 8.2233 -1.4043 -0.9513 H 1 UNK 0.0230 20 H11 6.9225 -2.5500 -1.1712 H 1 UNK 0.0230 21 H12 8.2630 -2.9412 -0.1210 H 1 UNK 0.0230 @BOND 1 4 1 1 2 8 7 1 3 5 7 1 4 5 6 1 5 1 2 2 6 1 6 1 7 1 3 1 8 3 9 1 9 4 10 1 10 4 11 1 11 4 12 1 12 5 13 1 13 5 14 1 14 6 15 1 15 6 16 1 16 7 17 1 17 7 18 1 18 8 19 1 19 8 20 1 20 8 21 1 @MOLECULE FDBF01085 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 P 5.4360 2.2080 1.1240 P.3 1 UNK 0.1511 2 O 6.9180 2.8120 1.1710 O.3 1 UNK -0.3515 3 O1 4.6410 2.8540 2.2050 O.3 1 UNK -0.3515 4 H 5.4798 0.8436 1.3264 H 1 UNK 0.1184 5 H1 6.8811 3.7707 1.0282 H 1 UNK 0.2167 6 H2 4.6137 3.8124 2.0576 H 1 UNK 0.2167 @BOND 1 1 2 1 2 1 3 1 3 1 4 1 4 2 5 1 5 3 6 1 @MOLECULE FDBF01086 18 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 0.2030 3 N 2.6910 1.2190 -0.9190 N.am 1 UNK -0.2958 4 C1 3.5450 0.2550 -1.5820 C.3 1 UNK 0.0151 5 C2 2.5680 -0.9170 -1.8040 C.3 1 UNK -0.0351 6 C3 1.1490 -0.3160 -1.6900 C.3 1 UNK -0.0276 7 C4 1.2740 0.9410 -0.8080 C.3 1 UNK 0.0652 8 O1 -0.2240 0.8930 1.0240 O.co2 1 UNK -0.5479 9 C5 0.9260 0.5890 0.6110 C.2 1 UNK 0.0621 10 O2 1.8000 0.0250 1.3230 O.co2 1 UNK -0.5479 11 H 4.2140 2.5221 -0.4694 H 1 UNK 0.1253 12 H1 4.3664 -0.0330 -0.9597 H 1 UNK 0.0465 13 H2 4.0012 0.6193 -2.4787 H 1 UNK 0.0465 14 H3 2.7142 -1.6694 -1.0574 H 1 UNK 0.0281 15 H4 2.7219 -1.3806 -2.7560 H 1 UNK 0.0281 16 H5 0.4846 -1.0212 -1.2360 H 1 UNK 0.0287 17 H6 0.7536 -0.0735 -2.6542 H 1 UNK 0.0287 18 H7 0.6411 1.7569 -1.0885 H 1 UNK 0.0562 @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 6 7 1 8 7 9 1 9 8 9 ar 10 9 10 ar 11 2 11 1 12 4 12 1 13 4 13 1 14 5 14 1 15 5 15 1 16 6 16 1 17 6 17 1 18 7 18 1 @MOLECULE FDBF01087 17 16 0 0 0 SMALL GASTEIGER @ATOM 1 C 5.1920 0.4450 0.5900 C.3 1 UNK 0.0091 2 C1 6.0730 0.2000 -0.6180 C.3 1 UNK -0.0495 3 O 3.5450 -1.8500 0.5890 O.2 1 UNK -0.2695 4 C2 3.0690 -0.7590 0.2680 C.2 1 UNK 0.2538 5 N 3.7800 0.4420 0.2300 N.am 1 UNK -0.3110 6 C3 1.6300 -0.7070 -0.1170 C.2 1 UNK 0.1062 7 C4 0.6670 -0.5300 0.8060 C.2 1 UNK -0.0762 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 0.1038 10 H 5.4406 1.3951 1.0148 H 1 UNK 0.0459 11 H1 5.3608 -0.3427 1.2942 H 1 UNK 0.0459 12 H2 5.9188 0.9785 -1.3357 H 1 UNK 0.0245 13 H3 5.8231 -0.7437 -1.0562 H 1 UNK 0.0245 14 H4 7.0993 0.1921 -0.3153 H 1 UNK 0.0245 15 H5 3.3325 1.2773 -0.0370 H 1 UNK 0.1490 16 H6 -0.3236 -0.4969 0.5184 H 1 UNK 0.0549 17 H7 0.9190 -0.4273 1.8015 H 1 UNK 0.0549 @BOND 1 8 9 3 2 9 6 1 3 2 1 1 4 6 4 1 5 6 7 2 6 5 4 am 7 5 1 1 8 4 3 2 9 1 10 1 10 1 11 1 11 2 12 1 12 2 13 1 13 2 14 1 14 5 15 1 15 7 16 1 16 7 17 1 @MOLECULE FDBF01089 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.9180 0.5310 1.0160 O.3 1 UNK -0.3798 2 C 0.4290 -0.6520 0.3710 C.3 1 UNK 0.0477 3 H -0.6273 -0.5903 0.2119 H 1 UNK 0.0560 4 H1 0.6204 -1.5092 0.9822 H 1 UNK 0.0560 5 C1 1.1680 -0.7780 -0.9490 C.3 1 UNK -0.0274 6 H2 0.6467 -0.3374 -1.7730 H 1 UNK 0.0288 7 H3 1.3038 -1.8043 -1.2195 H 1 UNK 0.0288 8 C2 2.4910 -0.1130 -0.6490 C.3 1 UNK -0.0274 9 H4 3.2262 -0.7898 -0.2665 H 1 UNK 0.0288 10 H5 2.9214 0.3044 -1.5353 H 1 UNK 0.0288 11 C3 2.1080 0.9800 0.3410 C.3 1 UNK 0.0477 12 H6 2.8995 1.1616 1.0378 H 1 UNK 0.0560 13 H7 1.9141 1.8955 -0.1778 H 1 UNK 0.0560 @BOND 1 5 8 1 2 5 2 1 3 8 11 1 4 11 1 1 5 2 1 1 6 2 4 1 7 2 3 1 8 5 7 1 9 5 6 1 10 8 10 1 11 8 9 1 12 11 13 1 13 11 12 1 @MOLECULE FDBF01090 17 17 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.9180 0.5310 1.0160 O.3 1 UNK -0.3743 2 C 0.4290 -0.6520 0.3710 C.3 1 UNK 0.0482 3 C1 1.1680 -0.7780 -0.9490 C.3 1 UNK -0.0270 4 C2 2.4910 -0.1130 -0.6490 C.3 1 UNK -0.0224 5 C3 2.1080 0.9800 0.3410 C.3 1 UNK 0.0817 6 C4 1.7880 2.3040 -0.3430 C.3 1 UNK 0.0704 7 O1 1.4340 3.2520 0.6480 O.3 1 UNK -0.3925 8 H 0.6204 -1.5092 0.9822 H 1 UNK 0.0560 9 H1 -0.6273 -0.5903 0.2119 H 1 UNK 0.0560 10 H2 1.3038 -1.8043 -1.2195 H 1 UNK 0.0288 11 H3 0.6467 -0.3374 -1.7730 H 1 UNK 0.0288 12 H4 2.9214 0.3044 -1.5353 H 1 UNK 0.0292 13 H5 3.2262 -0.7898 -0.2665 H 1 UNK 0.0292 14 H6 2.9322 1.1486 1.0022 H 1 UNK 0.0619 15 H7 0.9718 2.1707 -1.0219 H 1 UNK 0.0583 16 H8 2.6413 2.6483 -0.8892 H 1 UNK 0.0583 17 H9 0.6603 2.9333 1.1387 H 1 UNK 0.2095 @BOND 1 3 4 1 2 3 2 1 3 4 5 1 4 6 5 1 5 6 7 1 6 5 1 1 7 2 1 1 8 2 8 1 9 2 9 1 10 3 10 1 11 3 11 1 12 4 12 1 13 4 13 1 14 5 14 1 15 6 15 1 16 6 16 1 17 7 17 1 @MOLECULE FDBF01091 15 15 0 0 0 SMALL GASTEIGER @ATOM 1 O -1.3990 -2.8370 0.4450 O.2 1 UNK -0.2503 2 C -1.8210 -1.6940 0.2550 C.2 1 UNK 0.3291 3 N -0.9900 -0.5510 0.2030 N.am 1 UNK -0.1747 4 C1 -1.5480 0.7050 -0.0160 C.2 1 UNK 0.0110 5 C2 -2.8550 0.9380 -0.1880 C.3 1 UNK 0.0663 6 C3 -3.7900 -0.2180 -0.1450 C.2 1 UNK 0.2283 7 O1 -5.0000 -0.0730 -0.2950 O.2 1 UNK -0.2747 8 N1 -3.1860 -1.4470 0.0750 N.am 1 UNK -0.2380 9 C4 -3.4300 2.2980 -0.4220 C.3 1 UNK -0.0493 10 H -0.9086 1.5144 -0.0481 H 1 UNK 0.0764 11 H1 -2.1443 1.7377 -0.2047 H 1 UNK 0.0447 12 H2 -3.7821 -2.2298 0.1080 H 1 UNK 0.1591 13 H3 -4.4913 2.2219 -0.5349 H 1 UNK 0.0240 14 H4 -3.0058 2.7165 -1.3107 H 1 UNK 0.0240 15 H5 -3.2044 2.9290 0.4122 H 1 UNK 0.0240 @BOND 1 1 2 2 2 2 3 1 3 2 8 am 4 3 4 2 5 4 5 1 6 5 6 1 7 5 9 1 8 6 7 2 9 6 8 am 10 4 10 1 11 5 11 1 12 8 12 1 13 9 13 1 14 9 14 1 15 9 15 1 @MOLECULE FDBF01092 18 18 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.6670 -0.0540 -0.2580 C.3 1 UNK -0.0574 2 N -0.5190 -1.6590 0.6670 N.4 1 UNK 0.2272 3 C1 0.2210 -0.4510 0.3010 C.3 1 UNK -0.0309 4 C2 1.6610 -0.9110 0.4920 C.3 1 UNK 0.0011 5 C3 1.6440 -2.3720 0.0360 C.3 1 UNK -0.0052 6 C4 0.1670 -2.7560 -0.0180 C.3 1 UNK -0.0332 7 H 3.6543 -0.4277 -0.0833 H 1 UNK 0.0234 8 H1 2.6020 0.9567 0.0871 H 1 UNK 0.0234 9 H2 2.4531 -0.0876 -1.3059 H 1 UNK 0.0234 10 H3 -0.4966 -1.7992 1.6771 H 1 UNK 0.2013 11 H4 -1.5012 -1.5987 0.3986 H 1 UNK 0.2013 12 H5 0.0317 -0.1684 -0.7135 H 1 UNK 0.0816 13 H6 -0.0417 0.4134 0.8743 H 1 UNK 0.0816 14 H7 1.9865 -0.8129 1.5066 H 1 UNK 0.0352 15 H8 2.0927 -2.4689 -0.9305 H 1 UNK 0.0321 16 H9 2.1982 -3.0045 0.6976 H 1 UNK 0.0321 17 H10 -0.0020 -3.6833 0.4884 H 1 UNK 0.0814 18 H11 -0.1825 -2.8936 -1.0199 H 1 UNK 0.0814 @BOND 1 1 4 1 2 6 5 1 3 6 2 1 4 5 4 1 5 3 4 1 6 3 2 1 7 1 7 1 8 1 8 1 9 1 9 1 10 2 10 1 11 2 11 1 12 3 12 1 13 3 13 1 14 4 14 1 15 5 15 1 16 5 16 1 17 6 17 1 18 6 18 1 @MOLECULE FDBF01093 21 21 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.9290 -1.5770 0.3160 C.3 1 UNK -0.0431 2 C1 2.6670 -0.0540 -0.2580 C.3 1 UNK -0.0574 3 N -0.5190 -1.6590 0.6670 N.4 1 UNK 0.2333 4 C2 0.2210 -0.4510 0.3010 C.3 1 UNK -0.0293 5 C3 1.6610 -0.9110 0.4920 C.3 1 UNK 0.0012 6 C4 1.6440 -2.3720 0.0360 C.3 1 UNK -0.0051 7 C5 0.1670 -2.7560 -0.0180 C.3 1 UNK -0.0317 8 H -2.4215 -2.4822 0.6041 H 1 UNK 0.0777 9 H1 -2.0261 -1.4389 -0.7406 H 1 UNK 0.0777 10 H2 -2.3761 -0.7497 0.8264 H 1 UNK 0.0777 11 H3 3.6543 -0.4277 -0.0833 H 1 UNK 0.0234 12 H4 2.6020 0.9567 0.0871 H 1 UNK 0.0234 13 H5 2.4531 -0.0876 -1.3059 H 1 UNK 0.0234 14 H6 -0.5248 -1.7987 1.6774 H 1 UNK 0.2031 15 H7 0.0317 -0.1684 -0.7135 H 1 UNK 0.0817 16 H8 -0.0417 0.4134 0.8743 H 1 UNK 0.0817 17 H9 1.9865 -0.8129 1.5066 H 1 UNK 0.0352 18 H10 2.0927 -2.4689 -0.9305 H 1 UNK 0.0321 19 H11 2.1982 -3.0045 0.6976 H 1 UNK 0.0321 20 H12 -0.0020 -3.6833 0.4884 H 1 UNK 0.0814 21 H13 -0.1825 -2.8936 -1.0199 H 1 UNK 0.0814 @BOND 1 2 5 1 2 7 6 1 3 7 3 1 4 6 5 1 5 4 5 1 6 4 3 1 7 1 3 1 8 1 8 1 9 1 9 1 10 1 10 1 11 2 11 1 12 2 12 1 13 2 13 1 14 3 14 1 15 4 15 1 16 4 16 1 17 5 17 1 18 6 18 1 19 6 19 1 20 7 20 1 21 7 21 1 @MOLECULE FDBF01096 31 32 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.1470 -0.5440 -0.0870 C.ar 1 UNK -0.0469 2 C1 4.4750 -1.1270 1.0950 C.ar 1 UNK -0.0586 3 C2 5.7910 -1.5640 1.2470 C.ar 1 UNK -0.0615 4 C3 6.7070 -1.3930 0.2080 C.ar 1 UNK -0.0617 5 C4 6.3060 -0.7860 -0.9820 C.ar 1 UNK -0.0615 6 C5 4.9900 -0.3500 -1.1340 C.ar 1 UNK -0.0586 7 C6 -1.9290 -1.5770 0.3160 C.3 1 UNK -0.0431 8 C7 2.6670 -0.0540 -0.2580 C.3 1 UNK -0.0198 9 N -0.5190 -1.6590 0.6670 N.4 1 UNK 0.2333 10 C8 0.2210 -0.4510 0.3010 C.3 1 UNK -0.0288 11 C9 1.6610 -0.9110 0.4920 C.3 1 UNK 0.0080 12 C10 1.6440 -2.3720 0.0360 C.3 1 UNK -0.0046 13 C11 0.1670 -2.7560 -0.0180 C.3 1 UNK -0.0317 14 H 3.7798 -1.2419 1.8490 H 1 UNK 0.0620 15 H1 6.0872 -2.0136 2.1274 H 1 UNK 0.0618 16 H2 7.6808 -1.7156 0.3202 H 1 UNK 0.0618 17 H3 6.9833 -0.6595 -1.7503 H 1 UNK 0.0618 18 H4 4.6702 0.1011 -2.0054 H 1 UNK 0.0620 19 H5 -2.4215 -2.4822 0.6041 H 1 UNK 0.0777 20 H6 -2.0261 -1.4389 -0.7406 H 1 UNK 0.0777 21 H7 -2.3761 -0.7497 0.8264 H 1 UNK 0.0777 22 H8 2.4207 -0.0734 -1.2991 H 1 UNK 0.0318 23 H9 2.6102 0.9332 0.1507 H 1 UNK 0.0318 24 H10 -0.5248 -1.7987 1.6774 H 1 UNK 0.2031 25 H11 0.0317 -0.1684 -0.7135 H 1 UNK 0.0817 26 H12 -0.0417 0.4134 0.8743 H 1 UNK 0.0817 27 H13 1.9865 -0.8129 1.5066 H 1 UNK 0.0357 28 H14 2.0927 -2.4689 -0.9305 H 1 UNK 0.0321 29 H15 2.1982 -3.0045 0.6976 H 1 UNK 0.0321 30 H16 -0.0020 -3.6833 0.4884 H 1 UNK 0.0814 31 H17 -0.1825 -2.8936 -1.0199 H 1 UNK 0.0814 @BOND 1 6 5 ar 2 6 1 ar 3 5 4 ar 4 8 1 1 5 8 11 1 6 1 2 ar 7 13 12 1 8 13 9 1 9 12 11 1 10 4 3 ar 11 10 11 1 12 10 9 1 13 7 9 1 14 2 3 ar 15 2 14 1 16 3 15 1 17 4 16 1 18 5 17 1 19 6 18 1 20 7 19 1 21 7 20 1 22 7 21 1 23 8 22 1 24 8 23 1 25 9 24 1 26 10 25 1 27 10 26 1 28 11 27 1 29 12 28 1 30 12 29 1 31 13 30 1 32 13 31 1 @MOLECULE FDBF01099 29 30 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.1470 -0.5440 -0.0870 C.ar 1 UNK -0.0312 2 C1 4.4750 -1.1270 1.0950 C.ar 1 UNK -0.0575 3 C2 5.7910 -1.5640 1.2470 C.ar 1 UNK -0.0615 4 C3 6.7070 -1.3930 0.2080 C.ar 1 UNK -0.0617 5 C4 6.3060 -0.7860 -0.9820 C.ar 1 UNK -0.0615 6 C5 4.9900 -0.3500 -1.1340 C.ar 1 UNK -0.0575 7 C6 2.5770 1.4270 0.2380 C.ar 1 UNK -0.0312 8 C7 2.7980 2.4070 -0.6780 C.ar 1 UNK -0.0575 9 C8 2.7170 3.7280 -0.2360 C.ar 1 UNK -0.0615 10 C9 2.4190 3.9990 1.0990 C.ar 1 UNK -0.0617 11 C10 2.2020 2.9500 1.9920 C.ar 1 UNK -0.0615 12 C11 2.2830 1.6290 1.5500 C.ar 1 UNK -0.0575 13 O 2.7870 -1.0230 -2.5370 O.2 1 UNK -0.2750 14 C12 2.3180 -0.1680 -1.7850 C.2 1 UNK 0.2223 15 N 1.3970 0.7580 -2.2300 N.am 1 UNK -0.3286 16 C13 2.6670 -0.0540 -0.2580 C.3 1 UNK 0.0853 17 H 3.7798 -1.2419 1.8490 H 1 UNK 0.0621 18 H1 6.0872 -2.0136 2.1274 H 1 UNK 0.0618 19 H2 7.6808 -1.7156 0.3202 H 1 UNK 0.0618 20 H3 6.9833 -0.6595 -1.7503 H 1 UNK 0.0618 21 H4 4.6702 0.1011 -2.0054 H 1 UNK 0.0621 22 H5 3.0170 2.1828 -1.6613 H 1 UNK 0.0621 23 H6 2.8776 4.5042 -0.8969 H 1 UNK 0.0618 24 H7 2.3590 4.9759 1.4262 H 1 UNK 0.0618 25 H8 1.9815 3.1508 2.9800 H 1 UNK 0.0618 26 H9 2.1261 0.8372 2.1930 H 1 UNK 0.0621 27 H10 1.1186 0.7608 -3.1743 H 1 UNK 0.1450 28 H11 1.0182 1.4160 -1.6032 H 1 UNK 0.1450 29 H12 1.9752 -0.6392 0.3111 H 1 UNK 0.0492 @BOND 1 13 14 2 2 15 14 am 3 14 16 1 4 6 5 ar 5 6 1 ar 6 5 4 ar 7 8 9 ar 8 8 7 ar 9 16 1 1 10 16 7 1 11 9 10 ar 12 1 2 ar 13 4 3 ar 14 7 12 ar 15 2 3 ar 16 10 11 ar 17 12 11 ar 18 2 17 1 19 3 18 1 20 4 19 1 21 5 20 1 22 6 21 1 23 8 22 1 24 9 23 1 25 10 24 1 26 11 25 1 27 12 26 1 28 15 27 1 29 15 28 1 30 16 29 1 @MOLECULE FDBF01100 25 25 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.9290 -1.5770 0.3160 C.3 1 UNK -0.0431 2 O 2.7870 -1.0230 -2.5370 O.2 1 UNK -0.2760 3 C1 2.3180 -0.1680 -1.7850 C.2 1 UNK 0.2109 4 N 1.3970 0.7580 -2.2300 N.am 1 UNK -0.3293 5 C2 2.6670 -0.0540 -0.2580 C.3 1 UNK 0.0316 6 N1 -0.5190 -1.6590 0.6670 N.4 1 UNK 0.2333 7 C3 0.2210 -0.4510 0.3010 C.3 1 UNK -0.0286 8 C4 1.6610 -0.9110 0.4920 C.3 1 UNK 0.0122 9 C5 1.6440 -2.3720 0.0360 C.3 1 UNK -0.0044 10 C6 0.1670 -2.7560 -0.0180 C.3 1 UNK -0.0317 11 H -2.4215 -2.4822 0.6041 H 1 UNK 0.0777 12 H1 -2.0261 -1.4389 -0.7406 H 1 UNK 0.0777 13 H2 -2.3761 -0.7497 0.8264 H 1 UNK 0.0777 14 H3 1.1186 0.7608 -3.1743 H 1 UNK 0.1449 15 H4 1.0182 1.4160 -1.6032 H 1 UNK 0.1449 16 H5 2.5924 0.9646 0.0611 H 1 UNK 0.0363 17 H6 3.6669 -0.3846 -0.0688 H 1 UNK 0.0363 18 H7 -0.5248 -1.7987 1.6774 H 1 UNK 0.2031 19 H8 0.0317 -0.1684 -0.7135 H 1 UNK 0.0817 20 H9 -0.0417 0.4134 0.8743 H 1 UNK 0.0817 21 H10 1.9865 -0.8129 1.5066 H 1 UNK 0.0359 22 H11 2.0927 -2.4689 -0.9305 H 1 UNK 0.0321 23 H12 2.1982 -3.0045 0.6976 H 1 UNK 0.0321 24 H13 -0.0020 -3.6833 0.4884 H 1 UNK 0.0814 25 H14 -0.1825 -2.8936 -1.0199 H 1 UNK 0.0814 @BOND 1 2 3 2 2 4 3 am 3 3 5 1 4 5 8 1 5 10 9 1 6 10 6 1 7 9 8 1 8 7 8 1 9 7 6 1 10 1 6 1 11 1 11 1 12 1 12 1 13 1 13 1 14 4 14 1 15 4 15 1 16 5 16 1 17 5 17 1 18 6 18 1 19 7 19 1 20 7 20 1 21 8 21 1 22 9 22 1 23 9 23 1 24 10 24 1 25 10 25 1 @MOLECULE FDBF01101 24 24 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.9290 -1.5770 0.3160 C.3 1 UNK -0.0348 2 C1 -2.6210 -0.4510 1.0860 C.3 1 UNK -0.0245 3 C2 2.6670 -0.0540 -0.2580 C.3 1 UNK -0.0574 4 N -0.5190 -1.6590 0.6670 N.4 1 UNK 0.2352 5 C3 0.2210 -0.4510 0.3010 C.3 1 UNK -0.0291 6 C4 1.6610 -0.9110 0.4920 C.3 1 UNK 0.0012 7 C5 1.6440 -2.3720 0.0360 C.3 1 UNK -0.0051 8 C6 0.1670 -2.7560 -0.0180 C.3 1 UNK -0.0315 9 H -2.4033 -2.5062 0.5535 H 1 UNK 0.0812 10 H1 -2.0082 -1.3726 -0.7313 H 1 UNK 0.0812 11 H2 -2.5501 -0.6414 2.1365 H 1 UNK 0.0281 12 H3 -3.6512 -0.4045 0.8006 H 1 UNK 0.0281 13 H4 -2.1457 0.4805 0.8595 H 1 UNK 0.0281 14 H5 3.6543 -0.4277 -0.0833 H 1 UNK 0.0234 15 H6 2.6020 0.9567 0.0871 H 1 UNK 0.0234 16 H7 2.4531 -0.0876 -1.3059 H 1 UNK 0.0234 17 H8 -0.5248 -1.7987 1.6774 H 1 UNK 0.2033 18 H9 0.0317 -0.1684 -0.7135 H 1 UNK 0.0817 19 H10 -0.0417 0.4134 0.8743 H 1 UNK 0.0817 20 H11 1.9865 -0.8129 1.5066 H 1 UNK 0.0352 21 H12 2.0927 -2.4689 -0.9305 H 1 UNK 0.0321 22 H13 2.1982 -3.0045 0.6976 H 1 UNK 0.0321 23 H14 -0.0020 -3.6833 0.4884 H 1 UNK 0.0814 24 H15 -0.1825 -2.8936 -1.0199 H 1 UNK 0.0814 @BOND 1 3 6 1 2 8 7 1 3 8 4 1 4 7 6 1 5 5 6 1 6 5 4 1 7 1 4 1 8 1 2 1 9 1 9 1 10 1 10 1 11 2 11 1 12 2 12 1 13 2 13 1 14 3 14 1 15 3 15 1 16 3 16 1 17 4 17 1 18 5 18 1 19 5 19 1 20 6 20 1 21 7 21 1 22 7 22 1 23 8 23 1 24 8 24 1 @MOLECULE FDBF01102 35 36 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.1470 -0.5440 -0.0870 C.ar 1 UNK -0.0351 2 C1 4.4750 -1.1270 1.0950 C.ar 1 UNK -0.0578 3 C2 5.7910 -1.5640 1.2470 C.ar 1 UNK -0.0615 4 C3 6.7070 -1.3930 0.2080 C.ar 1 UNK -0.0617 5 C4 6.3060 -0.7860 -0.9820 C.ar 1 UNK -0.0615 6 C5 4.9900 -0.3500 -1.1340 C.ar 1 UNK -0.0578 7 C6 -1.9290 -1.5770 0.3160 C.3 1 UNK -0.0431 8 O 2.7870 -1.0230 -2.5370 O.2 1 UNK -0.2754 9 C7 2.3180 -0.1680 -1.7850 C.2 1 UNK 0.2184 10 N 1.3970 0.7580 -2.2300 N.am 1 UNK -0.3288 11 C8 2.6670 -0.0540 -0.2580 C.3 1 UNK 0.0681 12 N1 -0.5190 -1.6590 0.6670 N.4 1 UNK 0.2333 13 C9 0.2210 -0.4510 0.3010 C.3 1 UNK -0.0281 14 C10 1.6610 -0.9110 0.4920 C.3 1 UNK 0.0191 15 C11 1.6440 -2.3720 0.0360 C.3 1 UNK -0.0039 16 C12 0.1670 -2.7560 -0.0180 C.3 1 UNK -0.0317 17 H 3.7798 -1.2419 1.8490 H 1 UNK 0.0620 18 H1 6.0872 -2.0136 2.1274 H 1 UNK 0.0618 19 H2 7.6808 -1.7156 0.3202 H 1 UNK 0.0618 20 H3 6.9833 -0.6595 -1.7503 H 1 UNK 0.0618 21 H4 4.6702 0.1011 -2.0054 H 1 UNK 0.0620 22 H5 -2.4215 -2.4822 0.6041 H 1 UNK 0.0777 23 H6 -2.0261 -1.4389 -0.7406 H 1 UNK 0.0777 24 H7 -2.3761 -0.7497 0.8264 H 1 UNK 0.0777 25 H8 1.1186 0.7608 -3.1743 H 1 UNK 0.1449 26 H9 1.0182 1.4160 -1.6032 H 1 UNK 0.1449 27 H10 2.6047 0.9413 0.1297 H 1 UNK 0.0447 28 H11 -0.5248 -1.7987 1.6774 H 1 UNK 0.2031 29 H12 0.0317 -0.1684 -0.7135 H 1 UNK 0.0817 30 H13 -0.0417 0.4134 0.8743 H 1 UNK 0.0817 31 H14 1.9865 -0.8129 1.5066 H 1 UNK 0.0365 32 H15 2.0927 -2.4689 -0.9305 H 1 UNK 0.0322 33 H16 2.1982 -3.0045 0.6976 H 1 UNK 0.0322 34 H17 -0.0020 -3.6833 0.4884 H 1 UNK 0.0814 35 H18 -0.1825 -2.8936 -1.0199 H 1 UNK 0.0814 @BOND 1 8 9 2 2 10 9 am 3 9 11 1 4 6 5 ar 5 6 1 ar 6 5 4 ar 7 11 1 1 8 11 14 1 9 1 2 ar 10 16 15 1 11 16 12 1 12 15 14 1 13 4 3 ar 14 13 14 1 15 13 12 1 16 7 12 1 17 2 3 ar 18 2 17 1 19 3 18 1 20 4 19 1 21 5 20 1 22 6 21 1 23 7 22 1 24 7 23 1 25 7 24 1 26 10 25 1 27 10 26 1 28 11 27 1 29 12 28 1 30 13 29 1 31 13 30 1 32 14 31 1 33 15 32 1 34 15 33 1 35 16 34 1 36 16 35 1 @MOLECULE FDBF01103 35 36 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.9290 -1.5770 0.3160 C.3 1 UNK -0.0431 2 C1 2.5770 1.4270 0.2380 C.ar 1 UNK -0.0351 3 C2 2.7980 2.4070 -0.6780 C.ar 1 UNK -0.0578 4 C3 2.7170 3.7280 -0.2360 C.ar 1 UNK -0.0615 5 C4 2.4190 3.9990 1.0990 C.ar 1 UNK -0.0617 6 C5 2.2020 2.9500 1.9920 C.ar 1 UNK -0.0615 7 C6 2.2830 1.6290 1.5500 C.ar 1 UNK -0.0578 8 O 2.7870 -1.0230 -2.5370 O.2 1 UNK -0.2754 9 C7 2.3180 -0.1680 -1.7850 C.2 1 UNK 0.2184 10 N 1.3970 0.7580 -2.2300 N.am 1 UNK -0.3288 11 C8 2.6670 -0.0540 -0.2580 C.3 1 UNK 0.0681 12 N1 -0.5190 -1.6590 0.6670 N.4 1 UNK 0.2333 13 C9 0.2210 -0.4510 0.3010 C.3 1 UNK -0.0281 14 C10 1.6610 -0.9110 0.4920 C.3 1 UNK 0.0191 15 C11 1.6440 -2.3720 0.0360 C.3 1 UNK -0.0039 16 C12 0.1670 -2.7560 -0.0180 C.3 1 UNK -0.0317 17 H -2.4215 -2.4822 0.6041 H 1 UNK 0.0777 18 H1 -2.0261 -1.4389 -0.7406 H 1 UNK 0.0777 19 H2 -2.3761 -0.7497 0.8264 H 1 UNK 0.0777 20 H3 3.0170 2.1828 -1.6613 H 1 UNK 0.0620 21 H4 2.8776 4.5042 -0.8969 H 1 UNK 0.0618 22 H5 2.3590 4.9759 1.4262 H 1 UNK 0.0618 23 H6 1.9815 3.1508 2.9800 H 1 UNK 0.0618 24 H7 2.1261 0.8372 2.1930 H 1 UNK 0.0620 25 H8 1.1186 0.7608 -3.1743 H 1 UNK 0.1449 26 H9 1.0182 1.4160 -1.6032 H 1 UNK 0.1449 27 H10 3.6701 -0.3843 -0.0858 H 1 UNK 0.0447 28 H11 -0.5248 -1.7987 1.6774 H 1 UNK 0.2031 29 H12 0.0317 -0.1684 -0.7135 H 1 UNK 0.0817 30 H13 -0.0417 0.4134 0.8743 H 1 UNK 0.0817 31 H14 1.9865 -0.8129 1.5066 H 1 UNK 0.0365 32 H15 2.0927 -2.4689 -0.9305 H 1 UNK 0.0322 33 H16 2.1982 -3.0045 0.6976 H 1 UNK 0.0322 34 H17 -0.0020 -3.6833 0.4884 H 1 UNK 0.0814 35 H18 -0.1825 -2.8936 -1.0199 H 1 UNK 0.0814 @BOND 1 8 9 2 2 10 9 am 3 9 11 1 4 3 4 ar 5 3 2 ar 6 11 2 1 7 11 14 1 8 4 5 ar 9 16 15 1 10 16 12 1 11 15 14 1 12 2 7 ar 13 13 14 1 14 13 12 1 15 1 12 1 16 5 6 ar 17 7 6 ar 18 1 17 1 19 1 18 1 20 1 19 1 21 3 20 1 22 4 21 1 23 5 22 1 24 6 23 1 25 7 24 1 26 10 25 1 27 10 26 1 28 11 27 1 29 12 28 1 30 13 29 1 31 13 30 1 32 14 31 1 33 15 32 1 34 15 33 1 35 16 34 1 36 16 35 1 @MOLECULE FDBF01104 28 28 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.9290 -1.5770 0.3160 C.3 1 UNK -0.0348 2 C1 -2.6210 -0.4510 1.0860 C.3 1 UNK -0.0245 3 O 2.7870 -1.0230 -2.5370 O.2 1 UNK -0.2760 4 C2 2.3180 -0.1680 -1.7850 C.2 1 UNK 0.2109 5 N 1.3970 0.7580 -2.2300 N.am 1 UNK -0.3293 6 C3 2.6670 -0.0540 -0.2580 C.3 1 UNK 0.0316 7 N1 -0.5190 -1.6590 0.6670 N.4 1 UNK 0.2353 8 C4 0.2210 -0.4510 0.3010 C.3 1 UNK -0.0284 9 C5 1.6610 -0.9110 0.4920 C.3 1 UNK 0.0122 10 C6 1.6440 -2.3720 0.0360 C.3 1 UNK -0.0044 11 C7 0.1670 -2.7560 -0.0180 C.3 1 UNK -0.0315 12 H -2.4033 -2.5062 0.5535 H 1 UNK 0.0812 13 H1 -2.0082 -1.3726 -0.7313 H 1 UNK 0.0812 14 H2 -2.5501 -0.6414 2.1365 H 1 UNK 0.0281 15 H3 -3.6512 -0.4045 0.8006 H 1 UNK 0.0281 16 H4 -2.1457 0.4805 0.8595 H 1 UNK 0.0281 17 H5 1.1186 0.7608 -3.1743 H 1 UNK 0.1449 18 H6 1.0182 1.4160 -1.6032 H 1 UNK 0.1449 19 H7 2.5924 0.9646 0.0611 H 1 UNK 0.0363 20 H8 3.6669 -0.3846 -0.0688 H 1 UNK 0.0363 21 H9 -0.5248 -1.7987 1.6774 H 1 UNK 0.2033 22 H10 0.0317 -0.1684 -0.7135 H 1 UNK 0.0817 23 H11 -0.0417 0.4134 0.8743 H 1 UNK 0.0817 24 H12 1.9865 -0.8129 1.5066 H 1 UNK 0.0359 25 H13 2.0927 -2.4689 -0.9305 H 1 UNK 0.0321 26 H14 2.1982 -3.0045 0.6976 H 1 UNK 0.0321 27 H15 -0.0020 -3.6833 0.4884 H 1 UNK 0.0814 28 H16 -0.1825 -2.8936 -1.0199 H 1 UNK 0.0814 @BOND 1 3 4 2 2 5 4 am 3 4 6 1 4 6 9 1 5 11 10 1 6 11 7 1 7 10 9 1 8 8 9 1 9 8 7 1 10 1 7 1 11 1 2 1 12 1 12 1 13 1 13 1 14 2 14 1 15 2 15 1 16 2 16 1 17 5 17 1 18 5 18 1 19 6 19 1 20 6 20 1 21 7 21 1 22 8 22 1 23 8 23 1 24 9 24 1 25 10 25 1 26 10 26 1 27 11 27 1 28 11 28 1 @MOLECULE FDBF01105 17 18 0 0 0 SMALL GASTEIGER @ATOM 1 O -8.0620 -0.0930 -0.2620 O.3 1 UNK -0.4914 2 C -6.7650 -0.2460 0.1570 C.ar 1 UNK 0.1238 3 C1 -5.8550 0.4920 -0.5860 C.ar 1 UNK -0.0025 4 C2 -4.5020 0.4380 -0.3080 C.ar 1 UNK -0.0550 5 C3 -4.0780 -0.3710 0.7500 C.ar 1 UNK -0.0613 6 C4 -5.0050 -1.1170 1.4980 C.ar 1 UNK -0.0583 7 C5 -6.3680 -1.0620 1.1980 C.ar 1 UNK -0.0197 8 C6 -6.5690 1.2030 -1.6690 C.3 1 UNK 0.0101 9 C7 -8.0010 1.0420 -1.1590 C.3 1 UNK 0.0937 10 H -3.8238 0.9799 -0.8661 H 1 UNK 0.0621 11 H1 -3.0742 -0.4211 0.9843 H 1 UNK 0.0618 12 H2 -4.6758 -1.7104 2.2755 H 1 UNK 0.0619 13 H3 -7.0552 -1.6126 1.7361 H 1 UNK 0.0654 14 H4 -6.4266 0.7326 -2.6194 H 1 UNK 0.0347 15 H5 -6.2537 2.2105 -1.8434 H 1 UNK 0.0347 16 H6 -8.2964 1.9276 -0.6362 H 1 UNK 0.0700 17 H7 -8.6613 0.8828 -1.9857 H 1 UNK 0.0700 @BOND 1 1 2 1 2 1 9 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 10 8 9 1 11 4 10 1 12 5 11 1 13 6 12 1 14 7 13 1 15 8 14 1 16 8 15 1 17 9 16 1 18 9 17 1 @MOLECULE FDBF01106 17 18 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.2170 -2.1500 1.3410 O.2 1 UNK -0.2916 2 C 0.4630 -1.0240 0.9520 C.2 1 UNK 0.1713 3 C1 -0.4260 0.2050 1.0680 C.3 1 UNK 0.0736 4 C2 0.4280 1.3220 0.4870 C.2 1 UNK 0.1713 5 O1 0.1490 2.5040 0.4180 O.2 1 UNK -0.2916 6 C3 1.6830 0.7360 0.0090 C.ar 1 UNK 0.0283 7 C4 1.7030 -0.6290 0.2800 C.ar 1 UNK 0.0283 8 C5 2.7820 -1.4210 -0.0610 C.ar 1 UNK -0.0506 9 C6 3.8620 -0.7990 -0.6940 C.ar 1 UNK -0.0611 10 C7 3.8410 0.5830 -0.9680 C.ar 1 UNK -0.0611 11 C8 2.7410 1.3680 -0.6140 C.ar 1 UNK -0.0506 12 H -0.6709 0.4040 2.0904 H 1 UNK 0.0426 13 H1 -1.3611 0.0905 0.5607 H 1 UNK 0.0426 14 H2 2.7905 -2.4325 0.1436 H 1 UNK 0.0625 15 H3 4.6855 -1.3593 -0.9642 H 1 UNK 0.0618 16 H4 4.6493 1.0213 -1.4366 H 1 UNK 0.0618 17 H5 2.7199 2.3809 -0.8104 H 1 UNK 0.0625 @BOND 1 1 2 2 2 2 3 1 3 2 7 1 4 3 4 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 13 3 12 1 14 3 13 1 15 8 14 1 16 9 15 1 17 10 16 1 18 11 17 1 @MOLECULE FDBF01107 17 17 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 0.4195 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 0.0570 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 -0.0611 9 C2 0.1680 -0.9320 0.0800 C.ar 1 UNK -0.0479 10 C3 1.4830 -0.4680 0.0350 C.ar 1 UNK 0.0849 11 C4 1.7370 0.9020 -0.0360 C.ar 1 UNK 0.1378 12 C5 0.6760 1.8070 -0.0630 C.ar 1 UNK -0.0309 13 C6 -0.6390 1.3430 -0.0180 C.ar 1 UNK -0.0596 14 H -1.8466 -0.3636 0.0840 H 1 UNK 0.0618 15 H1 -0.0262 -1.9441 0.1336 H 1 UNK 0.0624 16 H2 0.8638 2.8204 -0.1163 H 1 UNK 0.0640 17 H3 -1.4278 2.0081 -0.0367 H 1 UNK 0.0618 @BOND 1 3 2 1 2 5 6 2 3 6 7 2 4 6 11 1 5 12 11 ar 6 12 13 ar 7 11 10 ar 8 13 8 ar 9 10 2 1 10 10 9 ar 11 8 9 ar 12 2 1 1 13 2 4 1 14 8 14 1 15 9 15 1 16 12 16 1 17 13 17 1 @MOLECULE FDBF01108 18 18 0 0 0 SMALL GASTEIGER @ATOM 1 N -1.6800 0.8460 0.0770 N.4 1 UNK -0.3531 2 C -2.5620 0.0600 0.7710 C.3 1 UNK 0.0238 3 C1 -1.8350 -0.7330 1.6310 C.3 1 UNK -0.0406 4 C2 -0.4680 -0.4130 1.4480 C.3 1 UNK -0.0440 5 C3 -0.4390 0.5460 0.4980 C.3 1 UNK 0.0045 6 C4 -2.0420 1.8200 -0.9310 C.3 1 UNK 0.0116 7 C5 -4.0220 0.1300 0.5550 C.3 1 UNK 0.0273 8 O -5.7770 -0.8670 -0.7380 O.co2 1 UNK -0.5494 9 C6 -4.4360 -0.8460 -0.5280 C.2 1 UNK 0.0475 10 O1 -3.6460 -1.5170 -1.1790 O.co2 1 UNK -0.5494 11 H -2.2164 -1.4317 2.2878 H 1 UNK 0.0635 12 H1 0.3395 -0.8272 1.9393 H 1 UNK 0.0633 13 H2 0.4220 0.9900 0.1421 H 1 UNK 0.0809 14 H3 -1.1571 2.2886 -1.3082 H 1 UNK 0.0456 15 H4 -2.6810 2.5609 -0.4978 H 1 UNK 0.0456 16 H5 -2.5555 1.3304 -1.7320 H 1 UNK 0.0456 17 H6 -4.5267 -0.1170 1.4656 H 1 UNK 0.0388 18 H7 -4.2837 1.1220 0.2510 H 1 UNK 0.0388 @BOND 1 10 9 ar 2 6 1 1 3 8 9 ar 4 9 7 1 5 1 5 1 6 1 2 1 7 5 4 1 8 7 2 1 9 2 3 1 10 4 3 1 11 3 11 1 12 4 12 1 13 5 13 1 14 6 14 1 15 6 15 1 16 6 16 1 17 7 17 1 18 7 18 1 @MOLECULE FDBF01109 15 15 0 0 0 SMALL GASTEIGER @ATOM 1 N -1.6800 0.8460 0.0770 N.4 1 UNK -0.3477 2 C -2.5620 0.0600 0.7710 C.3 1 UNK 0.0049 3 C1 -1.8350 -0.7330 1.6310 C.3 1 UNK -0.0435 4 C2 -0.4680 -0.4130 1.4480 C.3 1 UNK -0.0337 5 C3 -0.4390 0.5460 0.4980 C.3 1 UNK 0.0813 6 C4 -2.0420 1.8200 -0.9310 C.3 1 UNK 0.0119 7 O 0.7490 2.3780 -0.4370 O.2 1 UNK -0.2942 8 C5 0.7730 1.2020 -0.0350 C.2 1 UNK 0.1664 9 H -3.5888 0.0618 0.6677 H 1 UNK 0.0809 10 H1 -2.2164 -1.4317 2.2878 H 1 UNK 0.0633 11 H2 0.3395 -0.8272 1.9393 H 1 UNK 0.0640 12 H3 -1.1571 2.2886 -1.3082 H 1 UNK 0.0456 13 H4 -2.6810 2.5609 -0.4978 H 1 UNK 0.0456 14 H5 -2.5555 1.3304 -1.7320 H 1 UNK 0.0456 15 H6 1.6580 0.6727 -0.0743 H 1 UNK 0.1097 @BOND 1 6 1 1 2 7 8 2 3 8 5 1 4 1 5 1 5 1 2 1 6 5 4 1 7 2 3 1 8 4 3 1 9 2 9 1 10 3 10 1 11 4 11 1 12 6 12 1 13 6 13 1 14 6 14 1 15 8 15 1 @MOLECULE FDBF01110 20 20 0 0 0 SMALL GASTEIGER @ATOM 1 N -1.6800 0.8460 0.0770 N.4 1 UNK -0.3445 2 C -2.5620 0.0600 0.7710 C.3 1 UNK 0.0245 3 C1 -1.8350 -0.7330 1.6310 C.3 1 UNK -0.0399 4 C2 -0.4680 -0.4130 1.4480 C.3 1 UNK -0.0334 5 C3 -0.4390 0.5460 0.4980 C.3 1 UNK 0.0815 6 C4 -2.0420 1.8200 -0.9310 C.3 1 UNK 0.0122 7 O 0.7490 2.3780 -0.4370 O.2 1 UNK -0.2942 8 C5 0.7730 1.2020 -0.0350 C.2 1 UNK 0.1664 9 C6 -4.0220 0.1300 0.5550 C.3 1 UNK 0.0273 10 O1 -5.7770 -0.8670 -0.7380 O.co2 1 UNK -0.5494 11 C7 -4.4360 -0.8460 -0.5280 C.2 1 UNK 0.0475 12 O2 -3.6460 -1.5170 -1.1790 O.co2 1 UNK -0.5494 13 H -2.2164 -1.4317 2.2878 H 1 UNK 0.0636 14 H1 0.3395 -0.8272 1.9393 H 1 UNK 0.0640 15 H2 -1.1571 2.2886 -1.3082 H 1 UNK 0.0456 16 H3 -2.6810 2.5609 -0.4978 H 1 UNK 0.0456 17 H4 -2.5555 1.3304 -1.7320 H 1 UNK 0.0456 18 H5 1.6580 0.6727 -0.0743 H 1 UNK 0.1097 19 H6 -4.5267 -0.1170 1.4656 H 1 UNK 0.0388 20 H7 -4.2837 1.1220 0.2510 H 1 UNK 0.0388 @BOND 1 12 11 ar 2 6 1 1 3 10 11 ar 4 11 9 1 5 7 8 2 6 8 5 1 7 1 5 1 8 1 2 1 9 5 4 1 10 9 2 1 11 2 3 1 12 4 3 1 13 3 13 1 14 4 14 1 15 6 15 1 16 6 16 1 17 6 17 1 18 8 18 1 19 9 19 1 20 9 20 1 @MOLECULE FDBF01111 28 29 0 0 0 SMALL GASTEIGER @ATOM 1 N -1.6800 0.8460 0.0770 N.4 1 UNK -0.3472 2 C -2.5620 0.0600 0.7710 C.3 1 UNK 0.0049 3 C1 -1.8350 -0.7330 1.6310 C.3 1 UNK -0.0435 4 C2 -0.4680 -0.4130 1.4480 C.3 1 UNK -0.0330 5 C3 -0.4390 0.5460 0.4980 C.3 1 UNK 0.0895 6 C4 -2.0420 1.8200 -0.9310 C.3 1 UNK 0.0120 7 O 0.7490 2.3780 -0.4370 O.2 1 UNK -0.2851 8 C5 0.7730 1.2020 -0.0350 C.2 1 UNK 0.2093 9 C6 2.0450 0.5000 -0.0920 C.3 1 UNK 0.0238 10 C7 2.0710 -0.8850 -0.2570 C.3 1 UNK -0.0506 11 C8 3.2920 -1.5580 -0.3100 C.3 1 UNK -0.0582 12 C9 4.4860 -0.8470 -0.1990 C.3 1 UNK -0.0504 13 C10 4.4600 0.5380 -0.0350 C.3 1 UNK -0.0582 14 C11 3.2400 1.2120 0.0190 C.3 1 UNK -0.0506 15 C12 5.7910 -1.5660 -0.2580 C.3 1 UNK -0.0397 16 H -3.5888 0.0618 0.6677 H 1 UNK 0.0809 17 H1 -2.2164 -1.4317 2.2878 H 1 UNK 0.0633 18 H2 0.3395 -0.8272 1.9393 H 1 UNK 0.0640 19 H3 -1.1571 2.2886 -1.3082 H 1 UNK 0.0456 20 H4 -2.6810 2.5609 -0.4978 H 1 UNK 0.0456 21 H5 -2.5555 1.3304 -1.7320 H 1 UNK 0.0456 22 H6 1.1873 -1.4116 -0.3398 H 1 UNK 0.0625 23 H7 3.3113 -2.5826 -0.4314 H 1 UNK 0.0620 24 H8 5.3440 1.0643 0.0464 H 1 UNK 0.0620 25 H9 3.2211 2.2366 0.1410 H 1 UNK 0.0625 26 H10 5.6155 -2.6137 -0.3860 H 1 UNK 0.0278 27 H11 6.3294 -1.4031 0.6522 H 1 UNK 0.0278 28 H12 6.3645 -1.1971 -1.0825 H 1 UNK 0.0278 @BOND 1 6 1 1 2 7 8 2 3 11 10 1 4 11 12 1 5 15 12 1 6 10 9 1 7 12 13 1 8 9 8 1 9 9 14 1 10 8 5 1 11 13 14 1 12 1 5 1 13 1 2 1 14 5 4 1 15 2 3 1 16 4 3 1 17 2 16 1 18 3 17 1 19 4 18 1 20 6 19 1 21 6 20 1 22 6 21 1 23 10 22 1 24 11 23 1 25 13 24 1 26 14 25 1 27 15 26 1 28 15 27 1 29 15 28 1 @MOLECULE FDBF01112 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 N -1.6800 0.8460 0.0770 N.4 1 UNK -0.3562 2 C -2.5620 0.0600 0.7710 C.3 1 UNK 0.0043 3 C1 -1.8350 -0.7330 1.6310 C.3 1 UNK -0.0442 4 C2 -0.4680 -0.4130 1.4480 C.3 1 UNK -0.0442 5 C3 -0.4390 0.5460 0.4980 C.3 1 UNK 0.0043 6 C4 -2.0420 1.8200 -0.9310 C.3 1 UNK 0.0113 7 H -3.5888 0.0618 0.6677 H 1 UNK 0.0809 8 H1 -2.2164 -1.4317 2.2878 H 1 UNK 0.0632 9 H2 0.3395 -0.8272 1.9393 H 1 UNK 0.0632 10 H3 0.4220 0.9900 0.1421 H 1 UNK 0.0809 11 H4 -3.1055 1.8334 -1.0484 H 1 UNK 0.0455 12 H5 -1.5837 1.5574 -1.8615 H 1 UNK 0.0455 13 H6 -1.7044 2.7891 -0.6281 H 1 UNK 0.0455 @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 7 2 7 1 8 3 8 1 9 4 9 1 10 5 10 1 11 6 11 1 12 6 12 1 13 6 13 1 @MOLECULE FDBF01113 15 15 0 0 0 SMALL GASTEIGER @ATOM 1 N 4.9740 0.8240 -0.6810 N.ar 1 UNK -0.3482 2 C 3.9090 0.8390 0.1740 C.ar 1 UNK 0.0351 3 C1 3.4380 -0.4380 0.1400 C.ar 1 UNK 0.0587 4 N1 4.1570 -1.2410 -0.6920 N.ar 1 UNK -0.2409 5 C2 5.0840 -0.4450 -1.1770 C.ar 1 UNK 0.0938 6 C3 3.4930 2.0500 0.8980 C.3 1 UNK -0.0227 7 C4 2.2760 -1.0060 0.8870 C.3 1 UNK -0.0206 8 H 5.5559 1.5874 -0.9000 H 1 UNK 0.1665 9 H1 5.8072 -0.7422 -1.8506 H 1 UNK 0.1027 10 H2 4.1416 2.8607 0.6393 H 1 UNK 0.0292 11 H3 3.5474 1.8720 1.9517 H 1 UNK 0.0292 12 H4 2.4874 2.2982 0.6297 H 1 UNK 0.0292 13 H5 2.1661 -2.0417 0.6417 H 1 UNK 0.0293 14 H6 1.3854 -0.4787 0.6156 H 1 UNK 0.0293 15 H7 2.4441 -0.9045 1.9388 H 1 UNK 0.0293 @BOND 1 5 4 ar 2 5 1 ar 3 4 3 ar 4 1 2 ar 5 3 2 ar 6 3 7 1 7 2 6 1 8 1 8 1 9 5 9 1 10 6 10 1 11 6 11 1 12 6 12 1 13 7 13 1 14 7 14 1 15 7 15 1 @MOLECULE FDBF01114 16 15 0 0 0 SMALL GASTEIGER @ATOM 1 N -2.3670 -0.4190 0.3520 N.pl3 1 UNK -0.3356 2 N1 -4.4670 -1.1850 -0.3710 N.2 1 UNK -0.2800 3 C -3.6510 -0.2050 -0.1250 C.2 1 UNK 0.0754 4 C1 -5.8030 -0.9040 -0.8710 C.3 1 UNK 0.0297 5 C2 -1.8100 -1.7250 0.6230 C.3 1 UNK 0.0071 6 C3 -0.3830 -1.6220 1.1480 C.3 1 UNK -0.0496 7 H -1.7989 0.3680 0.5165 H 1 UNK 0.1469 8 H1 -3.9683 0.7631 -0.2897 H 1 UNK 0.0992 9 H2 -6.3306 -1.8236 -1.0153 H 1 UNK 0.0472 10 H3 -5.7328 -0.3831 -1.8030 H 1 UNK 0.0472 11 H4 -6.3289 -0.2985 -0.1627 H 1 UNK 0.0472 12 H5 -1.8080 -2.2972 -0.2811 H 1 UNK 0.0459 13 H6 -2.4108 -2.1992 1.3707 H 1 UNK 0.0459 14 H7 0.2343 -1.1495 0.4128 H 1 UNK 0.0245 15 H8 -0.0067 -2.6025 1.3529 H 1 UNK 0.0245 16 H9 -0.3747 -1.0417 2.0470 H 1 UNK 0.0245 @BOND 1 4 2 1 2 2 3 2 3 3 1 1 4 1 5 1 5 5 6 1 6 1 7 1 7 3 8 1 8 4 9 1 9 4 10 1 10 4 11 1 11 5 12 1 12 5 13 1 13 6 14 1 14 6 15 1 15 6 16 1 @MOLECULE FDBF01115 19 19 0 0 0 SMALL GASTEIGER @ATOM 1 S 0.7420 -0.8470 -0.0550 S.3 1 UNK -0.1579 2 N 4.9740 0.8240 -0.6810 N.ar 1 UNK -0.3482 3 C 3.9090 0.8390 0.1740 C.ar 1 UNK 0.0362 4 C1 3.4380 -0.4380 0.1400 C.ar 1 UNK 0.0715 5 N1 4.1570 -1.2410 -0.6920 N.ar 1 UNK -0.2398 6 C2 5.0840 -0.4450 -1.1770 C.ar 1 UNK 0.0939 7 C3 3.4930 2.0500 0.8980 C.3 1 UNK -0.0227 8 C4 2.2760 -1.0060 0.8870 C.3 1 UNK 0.0374 9 C5 -0.3830 -1.6220 1.1480 C.3 1 UNK -0.0177 10 H 5.5559 1.5874 -0.9000 H 1 UNK 0.1665 11 H1 5.8072 -0.7422 -1.8506 H 1 UNK 0.1027 12 H2 4.1416 2.8607 0.6393 H 1 UNK 0.0292 13 H3 3.5474 1.8720 1.9517 H 1 UNK 0.0292 14 H4 2.4874 2.2982 0.6297 H 1 UNK 0.0292 15 H5 2.4597 -2.0423 1.0801 H 1 UNK 0.0441 16 H6 2.1663 -0.4619 1.8018 H 1 UNK 0.0441 17 H7 -1.3787 -1.6223 0.7563 H 1 UNK 0.0341 18 H8 -0.3603 -1.0701 2.0644 H 1 UNK 0.0341 19 H9 -0.0712 -2.6292 1.3304 H 1 UNK 0.0341 @BOND 1 6 5 ar 2 6 2 ar 3 5 4 ar 4 2 3 ar 5 1 8 1 6 1 9 1 7 4 3 ar 8 4 8 1 9 3 7 1 10 2 10 1 11 6 11 1 12 7 12 1 13 7 13 1 14 7 14 1 15 8 15 1 16 8 16 1 17 9 17 1 18 9 18 1 19 9 19 1 @MOLECULE FDBF01116 22 22 0 0 0 SMALL GASTEIGER @ATOM 1 S 0.7420 -0.8470 -0.0550 S.3 1 UNK -0.1547 2 N 4.9740 0.8240 -0.6810 N.ar 1 UNK -0.3482 3 C 3.9090 0.8390 0.1740 C.ar 1 UNK 0.0362 4 C1 3.4380 -0.4380 0.1400 C.ar 1 UNK 0.0715 5 N1 4.1570 -1.2410 -0.6920 N.ar 1 UNK -0.2398 6 C2 5.0840 -0.4450 -1.1770 C.ar 1 UNK 0.0939 7 C3 3.4930 2.0500 0.8980 C.3 1 UNK -0.0227 8 C4 -1.8100 -1.7250 0.6230 C.3 1 UNK -0.0562 9 C5 2.2760 -1.0060 0.8870 C.3 1 UNK 0.0377 10 C6 -0.3830 -1.6220 1.1480 C.3 1 UNK -0.0088 11 H 5.5559 1.5874 -0.9000 H 1 UNK 0.1665 12 H1 5.8072 -0.7422 -1.8506 H 1 UNK 0.1027 13 H2 4.1416 2.8607 0.6393 H 1 UNK 0.0292 14 H3 3.5474 1.8720 1.9517 H 1 UNK 0.0292 15 H4 2.4874 2.2982 0.6297 H 1 UNK 0.0292 16 H5 -2.4301 -2.1854 1.3635 H 1 UNK 0.0238 17 H6 -1.8202 -2.3165 -0.2686 H 1 UNK 0.0238 18 H7 -2.1816 -0.7455 0.4055 H 1 UNK 0.0238 19 H8 2.4597 -2.0423 1.0801 H 1 UNK 0.0441 20 H9 2.1663 -0.4619 1.8018 H 1 UNK 0.0441 21 H10 -0.3871 -1.0352 2.0427 H 1 UNK 0.0374 22 H11 -0.0301 -2.6150 1.3333 H 1 UNK 0.0374 @BOND 1 6 5 ar 2 6 2 ar 3 5 4 ar 4 2 3 ar 5 1 9 1 6 1 10 1 7 4 3 ar 8 4 9 1 9 3 7 1 10 8 10 1 11 2 11 1 12 6 12 1 13 7 13 1 14 7 14 1 15 7 15 1 16 8 16 1 17 8 17 1 18 8 18 1 19 9 19 1 20 9 20 1 21 10 21 1 22 10 22 1 @MOLECULE FDBF01117 5 4 0 0 0 SMALL GASTEIGER @ATOM 1 N -4.0370 1.1730 -0.3380 N.pl3 1 UNK -0.2969 2 N1 -2.3990 3.0000 0.1590 N.1 1 UNK -0.1745 3 C -3.1550 2.1490 -0.0700 C.1 1 UNK 0.1635 4 H -4.1387 0.4169 0.2843 H 1 UNK 0.1540 5 H1 -4.5821 1.2134 -1.1568 H 1 UNK 0.1540 @BOND 1 1 3 1 2 2 3 3 3 1 4 1 4 1 5 1 @MOLECULE FDBF01118 22 22 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.9950 -0.3370 0.7770 C.3 1 UNK -0.0431 2 N 0.4670 -0.3830 0.7320 N.4 1 UNK 0.2332 3 C1 0.9270 -0.8340 -0.5850 C.3 1 UNK -0.0298 4 C2 2.4550 -0.9540 -0.6160 C.3 1 UNK 0.0137 5 C3 3.1740 0.3610 -0.2390 C.3 1 UNK 0.0649 6 C4 2.5670 0.8940 1.0790 C.3 1 UNK 0.0137 7 C5 1.0330 0.9280 1.0690 C.3 1 UNK -0.0298 8 O 2.9360 1.3070 -1.2920 O.3 1 UNK -0.3914 9 H -1.3899 -1.3000 0.5290 H 1 UNK 0.0777 10 H1 -1.3509 0.3864 0.0735 H 1 UNK 0.0777 11 H2 -1.3131 -0.0638 1.7614 H 1 UNK 0.0777 12 H3 0.7931 -1.0552 1.4265 H 1 UNK 0.2030 13 H4 0.4956 -1.7895 -0.7990 H 1 UNK 0.0815 14 H5 0.6243 -0.1161 -1.3184 H 1 UNK 0.0815 15 H6 2.7546 -1.2348 -1.6041 H 1 UNK 0.0342 16 H7 2.7322 -1.6889 0.1106 H 1 UNK 0.0342 17 H8 4.2246 0.2040 -0.1108 H 1 UNK 0.0597 18 H9 2.9279 1.8880 1.2419 H 1 UNK 0.0342 19 H10 2.8647 0.2249 1.8591 H 1 UNK 0.0342 20 H11 0.6856 1.2176 2.0387 H 1 UNK 0.0815 21 H12 0.7182 1.6301 0.3255 H 1 UNK 0.0815 22 H13 1.9810 1.4399 -1.3975 H 1 UNK 0.2098 @BOND 1 8 5 1 2 4 3 1 3 4 5 1 4 3 2 1 5 5 6 1 6 2 1 1 7 2 7 1 8 7 6 1 9 1 9 1 10 1 10 1 11 1 11 1 12 2 12 1 13 3 13 1 14 3 14 1 15 4 15 1 16 4 16 1 17 5 17 1 18 6 18 1 19 6 19 1 20 7 20 1 21 7 21 1 22 8 22 1 @MOLECULE FDBF01120 32 33 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.9950 -0.3370 0.7770 C.3 1 UNK -0.0431 2 N 0.4670 -0.3830 0.7320 N.4 1 UNK 0.2332 3 C1 0.9270 -0.8340 -0.5850 C.3 1 UNK -0.0292 4 C2 2.4550 -0.9540 -0.6160 C.3 1 UNK 0.0207 5 C3 3.1740 0.3610 -0.2390 C.3 1 UNK 0.1005 6 C4 2.5670 0.8940 1.0790 C.3 1 UNK 0.0207 7 C5 1.0330 0.9280 1.0690 C.3 1 UNK -0.0292 8 O 2.9360 1.3070 -1.2920 O.3 1 UNK -0.3836 9 Cl 9.1800 -0.0590 0.2210 Cl 1 UNK -0.0835 10 C6 7.4680 0.0610 0.0880 C.ar 1 UNK 0.0410 11 C7 6.7150 -1.0630 -0.2480 C.ar 1 UNK -0.0430 12 C8 5.3270 -0.9660 -0.3540 C.ar 1 UNK -0.0545 13 C9 4.6950 0.2550 -0.1240 C.ar 1 UNK -0.0157 14 C10 5.4480 1.3790 0.2120 C.ar 1 UNK -0.0545 15 C11 6.8350 1.2820 0.3180 C.ar 1 UNK -0.0430 16 H -1.3899 -1.3000 0.5290 H 1 UNK 0.0777 17 H1 -1.3509 0.3864 0.0735 H 1 UNK 0.0777 18 H2 -1.3131 -0.0638 1.7614 H 1 UNK 0.0777 19 H3 0.7931 -1.0552 1.4265 H 1 UNK 0.2030 20 H4 0.4956 -1.7895 -0.7990 H 1 UNK 0.0815 21 H5 0.6243 -0.1161 -1.3184 H 1 UNK 0.0815 22 H6 2.7546 -1.2348 -1.6041 H 1 UNK 0.0348 23 H7 2.7322 -1.6889 0.1106 H 1 UNK 0.0348 24 H8 2.9279 1.8880 1.2419 H 1 UNK 0.0348 25 H9 2.8647 0.2249 1.8591 H 1 UNK 0.0348 26 H10 0.6856 1.2176 2.0387 H 1 UNK 0.0815 27 H11 0.7182 1.6301 0.3255 H 1 UNK 0.0815 28 H12 3.3168 0.9727 -2.1191 H 1 UNK 0.2106 29 H13 7.1839 -1.9664 -0.4183 H 1 UNK 0.0632 30 H14 4.7688 -1.7976 -0.6025 H 1 UNK 0.0622 31 H15 4.9792 2.2825 0.3822 H 1 UNK 0.0622 32 H16 7.3930 2.1138 0.5666 H 1 UNK 0.0632 @BOND 1 8 5 1 2 4 3 1 3 4 5 1 4 3 2 1 5 12 11 ar 6 12 13 ar 7 11 10 ar 8 5 13 1 9 5 6 1 10 13 14 ar 11 10 9 1 12 10 15 ar 13 14 15 ar 14 2 1 1 15 2 7 1 16 7 6 1 17 1 16 1 18 1 17 1 19 1 18 1 20 2 19 1 21 3 20 1 22 3 21 1 23 4 22 1 24 4 23 1 25 6 24 1 26 6 25 1 27 7 26 1 28 7 27 1 29 8 28 1 30 11 29 1 31 12 30 1 32 14 31 1 33 15 32 1 @MOLECULE FDBF01121 25 25 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.5760 -1.7230 0.4890 C.3 1 UNK -0.0245 2 C1 -0.9950 -0.3370 0.7770 C.3 1 UNK -0.0348 3 N 0.4670 -0.3830 0.7320 N.4 1 UNK 0.2352 4 C2 0.9270 -0.8340 -0.5850 C.3 1 UNK -0.0295 5 C3 2.4550 -0.9540 -0.6160 C.3 1 UNK 0.0137 6 C4 3.1740 0.3610 -0.2390 C.3 1 UNK 0.0649 7 C5 2.5670 0.8940 1.0790 C.3 1 UNK 0.0137 8 C6 1.0330 0.9280 1.0690 C.3 1 UNK -0.0295 9 O 2.9360 1.3070 -1.2920 O.3 1 UNK -0.3914 10 H -2.6444 -1.6763 0.5247 H 1 UNK 0.0281 11 H1 -1.2245 -2.4168 1.2238 H 1 UNK 0.0281 12 H2 -1.2654 -2.0450 -0.4830 H 1 UNK 0.0281 13 H3 -1.3089 -0.0170 1.7486 H 1 UNK 0.0812 14 H4 -1.3459 0.3498 0.0354 H 1 UNK 0.0812 15 H5 0.7931 -1.0552 1.4265 H 1 UNK 0.2033 16 H6 0.4956 -1.7895 -0.7990 H 1 UNK 0.0815 17 H7 0.6243 -0.1161 -1.3184 H 1 UNK 0.0815 18 H8 2.7546 -1.2348 -1.6041 H 1 UNK 0.0342 19 H9 2.7322 -1.6889 0.1106 H 1 UNK 0.0342 20 H10 4.2246 0.2040 -0.1108 H 1 UNK 0.0597 21 H11 2.9279 1.8880 1.2419 H 1 UNK 0.0342 22 H12 2.8647 0.2249 1.8591 H 1 UNK 0.0342 23 H13 0.6856 1.2176 2.0387 H 1 UNK 0.0815 24 H14 0.7182 1.6301 0.3255 H 1 UNK 0.0815 25 H15 1.9810 1.4399 -1.3975 H 1 UNK 0.2098 @BOND 1 9 6 1 2 5 4 1 3 5 6 1 4 4 3 1 5 6 7 1 6 1 2 1 7 3 2 1 8 3 8 1 9 8 7 1 10 1 10 1 11 1 11 1 12 1 12 1 13 2 13 1 14 2 14 1 15 3 15 1 16 4 16 1 17 4 17 1 18 5 18 1 19 5 19 1 20 6 20 1 21 7 21 1 22 7 22 1 23 8 23 1 24 8 24 1 25 9 25 1 @MOLECULE FDBF01122 28 28 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.1070 -1.7290 0.5220 C.3 1 UNK -0.0605 2 C1 -1.5760 -1.7230 0.4890 C.3 1 UNK -0.0153 3 C2 -0.9950 -0.3370 0.7770 C.3 1 UNK -0.0322 4 N 0.4670 -0.3830 0.7320 N.4 1 UNK 0.2354 5 C3 0.9270 -0.8340 -0.5850 C.3 1 UNK -0.0295 6 C4 2.4550 -0.9540 -0.6160 C.3 1 UNK 0.0137 7 C5 3.1740 0.3610 -0.2390 C.3 1 UNK 0.0649 8 C6 2.5670 0.8940 1.0790 C.3 1 UNK 0.0137 9 C7 1.0330 0.9280 1.0690 C.3 1 UNK -0.0295 10 O 2.9360 1.3070 -1.2920 O.3 1 UNK -0.3914 11 H -3.4643 -2.7162 0.3156 H 1 UNK 0.0232 12 H1 -3.4823 -1.0521 -0.2168 H 1 UNK 0.0232 13 H2 -3.4441 -1.4229 1.4903 H 1 UNK 0.0232 14 H3 -1.2514 -2.0376 -0.4808 H 1 UNK 0.0314 15 H4 -1.2293 -2.3885 1.2517 H 1 UNK 0.0314 16 H5 -1.3089 -0.0170 1.7486 H 1 UNK 0.0814 17 H6 -1.3459 0.3498 0.0354 H 1 UNK 0.0814 18 H7 0.7931 -1.0552 1.4265 H 1 UNK 0.2033 19 H8 0.4956 -1.7895 -0.7990 H 1 UNK 0.0815 20 H9 0.6243 -0.1161 -1.3184 H 1 UNK 0.0815 21 H10 2.7546 -1.2348 -1.6041 H 1 UNK 0.0342 22 H11 2.7322 -1.6889 0.1106 H 1 UNK 0.0342 23 H12 4.2246 0.2040 -0.1108 H 1 UNK 0.0597 24 H13 2.9279 1.8880 1.2419 H 1 UNK 0.0342 25 H14 2.8647 0.2249 1.8591 H 1 UNK 0.0342 26 H15 0.6856 1.2176 2.0387 H 1 UNK 0.0815 27 H16 0.7182 1.6301 0.3255 H 1 UNK 0.0815 28 H17 1.9810 1.4399 -1.3975 H 1 UNK 0.2098 @BOND 1 10 7 1 2 6 5 1 3 6 7 1 4 5 4 1 5 7 8 1 6 2 1 1 7 2 3 1 8 4 3 1 9 4 9 1 10 9 8 1 11 1 11 1 12 1 12 1 13 1 13 1 14 2 14 1 15 2 15 1 16 3 16 1 17 3 17 1 18 4 18 1 19 5 19 1 20 5 20 1 21 6 21 1 22 6 22 1 23 7 23 1 24 8 24 1 25 8 25 1 26 9 26 1 27 9 27 1 28 10 28 1 @MOLECULE FDBF01123 19 19 0 0 0 SMALL GASTEIGER @ATOM 1 N 0.4670 -0.3830 0.7320 N.4 1 UNK 0.2271 2 C 0.9270 -0.8340 -0.5850 C.3 1 UNK -0.0313 3 C1 2.4550 -0.9540 -0.6160 C.3 1 UNK 0.0136 4 C2 3.1740 0.3610 -0.2390 C.3 1 UNK 0.0649 5 C3 2.5670 0.8940 1.0790 C.3 1 UNK 0.0136 6 C4 1.0330 0.9280 1.0690 C.3 1 UNK -0.0313 7 O 2.9360 1.3070 -1.2920 O.3 1 UNK -0.3914 8 H 0.7563 -1.0617 1.4363 H 1 UNK 0.2013 9 H1 -0.5494 -0.3008 0.7094 H 1 UNK 0.2013 10 H2 0.6154 -0.1280 -1.3262 H 1 UNK 0.0814 11 H3 0.5032 -1.7958 -0.7855 H 1 UNK 0.0814 12 H4 2.7546 -1.2348 -1.6041 H 1 UNK 0.0342 13 H5 2.7322 -1.6889 0.1106 H 1 UNK 0.0342 14 H6 4.2246 0.2040 -0.1108 H 1 UNK 0.0597 15 H7 2.9279 1.8880 1.2419 H 1 UNK 0.0342 16 H8 2.8647 0.2249 1.8591 H 1 UNK 0.0342 17 H9 0.6856 1.2176 2.0387 H 1 UNK 0.0814 18 H10 0.7182 1.6301 0.3255 H 1 UNK 0.0814 19 H11 1.9810 1.4399 -1.3975 H 1 UNK 0.2098 @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 1 8 1 9 1 9 1 10 2 10 1 11 2 11 1 12 3 12 1 13 3 13 1 14 4 14 1 15 5 15 1 16 5 16 1 17 6 17 1 18 6 18 1 19 7 19 1 @MOLECULE FDBF01124 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C 6.9730 -2.6930 0.9870 C.3 1 UNK -0.0319 2 S 7.6670 -0.6380 -0.8410 S.2 1 UNK -0.0807 3 C1 7.9260 -2.1060 -0.0480 C.ar 1 UNK 0.0062 4 C2 9.1070 -2.7160 -0.4650 C.ar 1 UNK 0.0376 5 N 9.6940 -1.9480 -1.4130 N.ar 1 UNK -0.2554 6 C3 9.0750 -0.7940 -1.7630 C.ar 1 UNK 0.0649 7 H 6.1453 -2.0295 1.1265 H 1 UNK 0.0283 8 H1 7.4891 -2.8196 1.9157 H 1 UNK 0.0283 9 H2 6.6158 -3.6419 0.6452 H 1 UNK 0.0283 10 H3 9.4759 -3.6112 -0.1080 H 1 UNK 0.0838 11 H4 9.4076 -0.1232 -2.4732 H 1 UNK 0.0907 @BOND 1 6 5 ar 2 6 2 ar 3 5 4 ar 4 2 3 ar 5 4 3 ar 6 3 1 1 7 1 7 1 8 1 8 1 9 1 9 1 10 4 10 1 11 6 11 1 @MOLECULE FDBF01125 17 17 0 0 0 SMALL GASTEIGER @ATOM 1 C 13.9080 -0.9100 0.5020 C.3 1 UNK 0.0021 2 C1 14.5030 -0.8770 -0.9190 C.3 1 UNK -0.0567 3 C2 14.8390 -0.1550 1.4700 C.3 1 UNK -0.0567 4 S 11.1240 -0.8510 1.3720 S.2 1 UNK -0.0803 5 C3 12.5280 -0.2630 0.5160 C.ar 1 UNK 0.0808 6 N 12.2100 0.8730 -0.1440 N.ar 1 UNK -0.2521 7 C4 10.9320 1.2900 0.0260 C.ar 1 UNK 0.0350 8 C5 10.1910 0.4370 0.8470 C.ar 1 UNK -0.0045 9 H 13.8154 -1.9298 0.8123 H 1 UNK 0.0364 10 H1 14.6008 0.1386 -1.2412 H 1 UNK 0.0236 11 H2 13.8555 -1.4030 -1.5891 H 1 UNK 0.0236 12 H3 15.4658 -1.3437 -0.9134 H 1 UNK 0.0236 13 H4 14.9290 0.8640 1.1564 H 1 UNK 0.0236 14 H5 15.8049 -0.6154 1.4679 H 1 UNK 0.0236 15 H6 14.4297 -0.1893 2.4580 H 1 UNK 0.0236 16 H7 10.5477 2.1455 -0.4047 H 1 UNK 0.0835 17 H8 9.2002 0.5812 1.0969 H 1 UNK 0.0709 @BOND 1 2 1 1 2 6 7 ar 3 6 5 ar 4 7 8 ar 5 1 5 1 6 1 3 1 7 5 4 ar 8 8 4 ar 9 1 9 1 10 2 10 1 11 2 11 1 12 2 12 1 13 3 13 1 14 3 14 1 15 3 15 1 16 7 16 1 17 8 17 1 @MOLECULE FDBF01126 14 13 0 0 0 SMALL GASTEIGER @ATOM 1 O 8.4560 2.7530 1.2370 O.2 1 UNK -0.2529 2 C 8.0850 2.5750 0.0860 C.2 1 UNK 0.2991 3 N 6.7730 2.4870 -0.2130 N.am 1 UNK -0.3132 4 N1 8.9780 2.4620 -0.9220 N.am 1 UNK -0.2919 5 C1 8.4950 2.2680 -2.2780 C.3 1 UNK 0.0043 6 C2 10.3970 2.5630 -0.6230 C.3 1 UNK 0.0043 7 H 6.4890 2.3435 -1.1447 H 1 UNK 0.1465 8 H1 6.0992 2.5663 0.5004 H 1 UNK 0.1465 9 H2 9.3275 2.1990 -2.9467 H 1 UNK 0.0429 10 H3 7.8793 3.0967 -2.5593 H 1 UNK 0.0429 11 H4 7.9224 1.3654 -2.3270 H 1 UNK 0.0429 12 H5 10.9605 2.4523 -1.5258 H 1 UNK 0.0429 13 H6 10.6721 1.7919 0.0659 H 1 UNK 0.0429 14 H7 10.6029 3.5191 -0.1890 H 1 UNK 0.0429 @BOND 1 5 4 1 2 4 6 1 3 4 2 am 4 3 2 am 5 2 1 2 6 3 7 1 7 3 8 1 8 5 9 1 9 5 10 1 10 5 11 1 11 6 12 1 12 6 13 1 13 6 14 1 @MOLECULE FDBF01127 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 O 5.6520 -2.6540 0.4300 O.co2 1 UNK -0.5318 2 C 4.7740 -3.3900 1.1230 C.2 1 UNK 0.1247 3 O1 5.0790 -4.0300 2.1170 O.co2 1 UNK -0.5318 4 N 3.5200 -3.3680 0.6250 N.am 1 UNK -0.3341 5 C1 3.2250 -2.5370 -0.5310 C.3 1 UNK -0.0014 6 H 2.8110 -3.9099 1.0408 H 1 UNK 0.1468 7 H1 4.1135 -2.0268 -0.8396 H 1 UNK 0.0425 8 H2 2.4736 -1.8203 -0.2727 H 1 UNK 0.0425 9 H3 2.8708 -3.1523 -1.3315 H 1 UNK 0.0425 @BOND 1 5 4 1 2 1 2 ar 3 4 2 am 4 2 3 ar 5 4 6 1 6 5 7 1 7 5 8 1 8 5 9 1 @MOLECULE FDBF01128 23 22 0 0 0 SMALL GASTEIGER @ATOM 1 O 8.4560 2.7530 1.2370 O.2 1 UNK -0.2529 2 C 8.0850 2.5750 0.0860 C.2 1 UNK 0.2994 3 N 6.7730 2.4870 -0.2130 N.am 1 UNK -0.2992 4 N1 8.9780 2.4620 -0.9220 N.am 1 UNK -0.3025 5 C1 8.4950 2.2680 -2.2780 C.3 1 UNK 0.0015 6 C2 5.4200 4.1940 0.9380 C.3 1 UNK -0.0311 7 C3 6.5670 4.9910 1.5850 C.3 1 UNK -0.0612 8 C4 5.1300 4.7790 -0.4580 C.3 1 UNK -0.0612 9 C5 5.7970 2.7000 0.8410 C.3 1 UNK 0.0154 10 H 6.4816 2.2817 -1.1307 H 1 UNK 0.1502 11 H1 9.9442 2.5106 -0.7394 H 1 UNK 0.1499 12 H2 7.4253 2.2417 -2.2753 H 1 UNK 0.0426 13 H3 8.8735 1.3441 -2.6627 H 1 UNK 0.0426 14 H4 8.8304 3.0753 -2.8950 H 1 UNK 0.0426 15 H5 4.5393 4.2713 1.5408 H 1 UNK 0.0311 16 H6 7.4444 4.9099 0.9780 H 1 UNK 0.0233 17 H7 6.7696 4.5975 2.5592 H 1 UNK 0.0233 18 H8 6.2843 6.0197 1.6676 H 1 UNK 0.0233 19 H9 6.0077 4.7043 -1.0654 H 1 UNK 0.0233 20 H10 4.8487 5.8070 -0.3626 H 1 UNK 0.0233 21 H11 4.3322 4.2319 -0.9153 H 1 UNK 0.0233 22 H12 6.2117 2.3806 1.7742 H 1 UNK 0.0465 23 H13 4.9164 2.1358 0.6151 H 1 UNK 0.0465 @BOND 1 5 4 1 2 4 2 am 3 8 6 1 4 3 2 am 5 3 9 1 6 2 1 2 7 9 6 1 8 6 7 1 9 3 10 1 10 4 11 1 11 5 12 1 12 5 13 1 13 5 14 1 14 6 15 1 15 7 16 1 16 7 17 1 17 7 18 1 18 8 19 1 19 8 20 1 20 8 21 1 21 9 22 1 22 9 23 1 @MOLECULE FDBF01129 18 17 0 0 0 SMALL GASTEIGER @ATOM 1 O 4.2010 1.1110 1.5120 O.2 1 UNK -0.2760 2 C 4.5680 1.8650 0.6240 C.2 1 UNK 0.2107 3 N 3.9300 2.0060 -0.5530 N.am 1 UNK -0.3293 4 C1 5.4200 4.1940 0.9380 C.3 1 UNK -0.0385 5 C2 6.5670 4.9910 1.5850 C.3 1 UNK -0.0622 6 C3 5.1300 4.7790 -0.4580 C.3 1 UNK -0.0622 7 C4 5.7970 2.7000 0.8410 C.3 1 UNK 0.0261 8 H 4.2771 2.6318 -1.2292 H 1 UNK 0.1449 9 H1 3.1164 1.4834 -0.7376 H 1 UNK 0.1449 10 H2 4.5393 4.2713 1.5408 H 1 UNK 0.0300 11 H3 7.4444 4.9099 0.9780 H 1 UNK 0.0232 12 H4 6.7696 4.5975 2.5592 H 1 UNK 0.0232 13 H5 6.2843 6.0197 1.6676 H 1 UNK 0.0232 14 H6 6.0077 4.7043 -1.0654 H 1 UNK 0.0232 15 H7 4.8487 5.8070 -0.3626 H 1 UNK 0.0232 16 H8 4.3322 4.2319 -0.9153 H 1 UNK 0.0232 17 H9 6.4693 2.5582 0.0208 H 1 UNK 0.0361 18 H10 6.2650 2.3993 1.7550 H 1 UNK 0.0361 @BOND 1 3 2 am 2 6 4 1 3 2 7 1 4 2 1 2 5 7 4 1 6 4 5 1 7 3 8 1 8 3 9 1 9 4 10 1 10 5 11 1 11 5 12 1 12 5 13 1 13 6 14 1 14 6 15 1 15 6 16 1 16 7 17 1 17 7 18 1 @MOLECULE FDBF01130 17 16 0 0 0 SMALL GASTEIGER @ATOM 1 O 8.4560 2.7530 1.2370 O.2 1 UNK -0.2527 2 C 8.0850 2.5750 0.0860 C.2 1 UNK 0.3015 3 N 6.7730 2.4870 -0.2130 N.am 1 UNK -0.3023 4 N1 8.9780 2.4620 -0.9220 N.am 1 UNK -0.2918 5 C1 8.4950 2.2680 -2.2780 C.3 1 UNK 0.0043 6 C2 10.3970 2.5630 -0.6230 C.3 1 UNK 0.0043 7 C3 5.7970 2.7000 0.8410 C.3 1 UNK 0.0015 8 H 6.4816 2.2817 -1.1307 H 1 UNK 0.1499 9 H1 9.3275 2.1990 -2.9467 H 1 UNK 0.0429 10 H2 7.8793 3.0967 -2.5593 H 1 UNK 0.0429 11 H3 7.9224 1.3654 -2.3270 H 1 UNK 0.0429 12 H4 10.9605 2.4523 -1.5258 H 1 UNK 0.0429 13 H5 10.6721 1.7919 0.0659 H 1 UNK 0.0429 14 H6 10.6029 3.5191 -0.1890 H 1 UNK 0.0429 15 H7 6.3041 2.9092 1.7597 H 1 UNK 0.0426 16 H8 5.1987 1.8204 0.9561 H 1 UNK 0.0426 17 H9 5.1691 3.5273 0.5838 H 1 UNK 0.0426 @BOND 1 5 4 1 2 4 6 1 3 4 2 am 4 3 2 am 5 3 7 1 6 2 1 2 7 3 8 1 8 5 9 1 9 5 10 1 10 5 11 1 11 6 12 1 12 6 13 1 13 6 14 1 14 7 15 1 15 7 16 1 16 7 17 1 @MOLECULE FDBF01131 13 12 0 0 0 SMALL GASTEIGER @ATOM 1 O 5.6520 -2.6540 0.4300 O.3 1 UNK -0.4537 2 C 4.7740 -3.3900 1.1230 C.2 1 UNK 0.3998 3 O1 5.0790 -4.0300 2.1170 O.2 1 UNK -0.2265 4 N 3.5200 -3.3680 0.6250 N.am 1 UNK -0.2842 5 C1 6.9730 -2.6930 0.9870 C.3 1 UNK 0.0833 6 C2 3.2250 -2.5370 -0.5310 C.3 1 UNK 0.0032 7 H 2.8110 -3.9099 1.0408 H 1 UNK 0.1517 8 H1 7.6280 -2.0895 0.3941 H 1 UNK 0.0661 9 H2 7.3273 -3.7026 0.9944 H 1 UNK 0.0661 10 H3 6.9492 -2.3160 1.9881 H 1 UNK 0.0661 11 H4 4.1135 -2.0268 -0.8396 H 1 UNK 0.0427 12 H5 2.4736 -1.8203 -0.2727 H 1 UNK 0.0427 13 H6 2.8708 -3.1523 -1.3315 H 1 UNK 0.0427 @BOND 1 6 4 1 2 1 5 1 3 1 2 1 4 4 2 am 5 2 3 2 6 4 7 1 7 5 8 1 8 5 9 1 9 5 10 1 10 6 11 1 11 6 12 1 12 6 13 1 @MOLECULE FDBF01132 12 11 0 0 0 SMALL GASTEIGER @ATOM 1 O 5.6520 -2.6540 0.4300 O.co2 1 UNK -0.5318 2 C 4.7740 -3.3900 1.1230 C.2 1 UNK 0.1249 3 O1 5.0790 -4.0300 2.1170 O.co2 1 UNK -0.5318 4 N 3.5200 -3.3680 0.6250 N.am 1 UNK -0.3313 5 C1 3.2250 -2.5370 -0.5310 C.3 1 UNK 0.0073 6 C2 1.9920 -3.0480 -1.3090 C.3 1 UNK -0.0496 7 H 2.8110 -3.9099 1.0408 H 1 UNK 0.1471 8 H1 3.0347 -1.5377 -0.1991 H 1 UNK 0.0459 9 H2 4.0689 -2.5715 -1.1879 H 1 UNK 0.0459 10 H3 1.1328 -3.0231 -0.6718 H 1 UNK 0.0245 11 H4 2.1663 -4.0525 -1.6337 H 1 UNK 0.0245 12 H5 1.8230 -2.4223 -2.1603 H 1 UNK 0.0245 @BOND 1 6 5 1 2 5 4 1 3 1 2 ar 4 4 2 am 5 2 3 ar 6 4 7 1 7 5 8 1 8 5 9 1 9 6 10 1 10 6 11 1 11 6 12 1 @MOLECULE FDBF01133 26 25 0 0 0 SMALL GASTEIGER @ATOM 1 O 8.4560 2.7530 1.2370 O.2 1 UNK -0.2527 2 C 8.0850 2.5750 0.0860 C.2 1 UNK 0.3017 3 N 6.7730 2.4870 -0.2130 N.am 1 UNK -0.2990 4 N1 8.9780 2.4620 -0.9220 N.am 1 UNK -0.2918 5 C1 8.4950 2.2680 -2.2780 C.3 1 UNK 0.0043 6 C2 10.3970 2.5630 -0.6230 C.3 1 UNK 0.0043 7 C3 5.4200 4.1940 0.9380 C.3 1 UNK -0.0311 8 C4 6.5670 4.9910 1.5850 C.3 1 UNK -0.0612 9 C5 5.1300 4.7790 -0.4580 C.3 1 UNK -0.0612 10 C6 5.7970 2.7000 0.8410 C.3 1 UNK 0.0154 11 H 6.4816 2.2817 -1.1307 H 1 UNK 0.1502 12 H1 9.3275 2.1990 -2.9467 H 1 UNK 0.0429 13 H2 7.8793 3.0967 -2.5593 H 1 UNK 0.0429 14 H3 7.9224 1.3654 -2.3270 H 1 UNK 0.0429 15 H4 10.9605 2.4523 -1.5258 H 1 UNK 0.0429 16 H5 10.6721 1.7919 0.0659 H 1 UNK 0.0429 17 H6 10.6029 3.5191 -0.1890 H 1 UNK 0.0429 18 H7 4.5393 4.2713 1.5408 H 1 UNK 0.0311 19 H8 7.4444 4.9099 0.9780 H 1 UNK 0.0233 20 H9 6.7696 4.5975 2.5592 H 1 UNK 0.0233 21 H10 6.2843 6.0197 1.6676 H 1 UNK 0.0233 22 H11 6.0077 4.7043 -1.0654 H 1 UNK 0.0233 23 H12 4.8487 5.8070 -0.3626 H 1 UNK 0.0233 24 H13 4.3322 4.2319 -0.9153 H 1 UNK 0.0233 25 H14 6.2117 2.3806 1.7742 H 1 UNK 0.0465 26 H15 4.9164 2.1358 0.6151 H 1 UNK 0.0465 @BOND 1 5 4 1 2 4 6 1 3 4 2 am 4 9 7 1 5 3 2 am 6 3 10 1 7 2 1 2 8 10 7 1 9 7 8 1 10 3 11 1 11 5 12 1 12 5 13 1 13 5 14 1 14 6 15 1 15 6 16 1 16 6 17 1 17 7 18 1 18 8 19 1 19 8 20 1 20 8 21 1 21 9 22 1 22 9 23 1 23 9 24 1 24 10 25 1 25 10 26 1 @MOLECULE FDBF01134 15 14 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.6690 1.3180 -0.7640 C.3 1 UNK 0.0172 2 C1 2.8670 -0.1200 -1.2790 C.3 1 UNK -0.0469 3 C2 1.8030 2.1300 -1.7460 C.3 1 UNK -0.0469 4 O 4.2010 1.1110 1.5120 O.2 1 UNK -0.2795 5 C3 4.5680 1.8650 0.6240 C.2 1 UNK 0.2001 6 N 3.9300 2.0060 -0.5530 N.am 1 UNK -0.3155 7 H 2.1719 1.2411 0.1804 H 1 UNK 0.0493 8 H1 3.3632 -0.0943 -2.2266 H 1 UNK 0.0247 9 H2 1.9140 -0.5941 -1.3882 H 1 UNK 0.0247 10 H3 3.4613 -0.6705 -0.5800 H 1 UNK 0.0247 11 H4 2.3053 2.2032 -2.6879 H 1 UNK 0.0247 12 H5 1.6406 3.1111 -1.3511 H 1 UNK 0.0247 13 H6 0.8616 1.6396 -1.8809 H 1 UNK 0.0247 14 H7 5.4179 2.4276 0.7856 H 1 UNK 0.1251 15 H8 4.3143 2.5695 -1.2630 H 1 UNK 0.1487 @BOND 1 3 1 1 2 2 1 1 3 1 6 1 4 6 5 am 5 5 4 2 6 1 7 1 7 2 8 1 8 2 9 1 9 2 10 1 10 3 11 1 11 3 12 1 12 3 13 1 13 5 14 1 14 6 15 1 @MOLECULE FDBF01135 16 15 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.6690 1.3180 -0.7640 C.3 1 UNK 0.0134 2 C1 2.8670 -0.1200 -1.2790 C.3 1 UNK -0.0141 3 O 1.9700 -0.9440 0.8440 O.3 1 UNK -0.3950 4 C2 3.0560 -1.0710 -0.0800 C.3 1 UNK 0.0456 5 O1 4.2010 1.1110 1.5120 O.2 1 UNK -0.2795 6 C3 4.5680 1.8650 0.6240 C.2 1 UNK 0.1999 7 N 3.9300 2.0060 -0.5530 N.am 1 UNK -0.3178 8 H 2.1376 1.2811 0.1640 H 1 UNK 0.0463 9 H1 2.1210 1.8592 -1.5067 H 1 UNK 0.0463 10 H2 3.7334 -0.1588 -1.9057 H 1 UNK 0.0302 11 H3 2.0077 -0.4200 -1.8416 H 1 UNK 0.0302 12 H4 2.1073 -1.5492 1.5895 H 1 UNK 0.2094 13 H5 3.9713 -0.8295 0.4187 H 1 UNK 0.0557 14 H6 3.0838 -2.0778 -0.4411 H 1 UNK 0.0557 15 H7 5.4179 2.4276 0.7856 H 1 UNK 0.1251 16 H8 4.3143 2.5695 -1.2630 H 1 UNK 0.1484 @BOND 1 2 1 1 2 2 4 1 3 1 7 1 4 7 6 am 5 4 3 1 6 6 5 2 7 1 8 1 8 1 9 1 9 2 10 1 10 2 11 1 11 3 12 1 12 4 13 1 13 4 14 1 14 6 15 1 15 7 16 1 @MOLECULE FDBF01136 21 20 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.6690 1.3180 -0.7640 C.3 1 UNK 0.0001 2 O 4.2010 1.1110 1.5120 O.2 1 UNK -0.2758 3 C1 4.5680 1.8650 0.6240 C.2 1 UNK 0.2130 4 N 3.9300 2.0060 -0.5530 N.am 1 UNK -0.3184 5 C2 5.4200 4.1940 0.9380 C.3 1 UNK -0.0385 6 C3 6.5670 4.9910 1.5850 C.3 1 UNK -0.0622 7 C4 5.1300 4.7790 -0.4580 C.3 1 UNK -0.0622 8 C5 5.7970 2.7000 0.8410 C.3 1 UNK 0.0263 9 H 2.3024 1.5381 -1.7448 H 1 UNK 0.0426 10 H1 1.9575 1.6460 -0.0353 H 1 UNK 0.0426 11 H2 2.8179 0.2628 -0.6674 H 1 UNK 0.0426 12 H3 4.3143 2.5695 -1.2630 H 1 UNK 0.1484 13 H4 4.5393 4.2713 1.5408 H 1 UNK 0.0300 14 H5 7.4444 4.9099 0.9780 H 1 UNK 0.0232 15 H6 6.7696 4.5975 2.5592 H 1 UNK 0.0232 16 H7 6.2843 6.0197 1.6676 H 1 UNK 0.0232 17 H8 6.0077 4.7043 -1.0654 H 1 UNK 0.0232 18 H9 4.8487 5.8070 -0.3626 H 1 UNK 0.0232 19 H10 4.3322 4.2319 -0.9153 H 1 UNK 0.0232 20 H11 6.4693 2.5582 0.0208 H 1 UNK 0.0361 21 H12 6.2650 2.3993 1.7550 H 1 UNK 0.0361 @BOND 1 1 4 1 2 4 3 am 3 7 5 1 4 3 8 1 5 3 2 2 6 8 5 1 7 5 6 1 8 1 9 1 9 1 10 1 10 1 11 1 11 4 12 1 12 5 13 1 13 6 14 1 14 6 15 1 15 6 16 1 16 7 17 1 17 7 18 1 18 7 19 1 19 8 20 1 20 8 21 1 @MOLECULE FDBF01137 22 22 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.0240 -3.8110 -0.4060 C.ar 1 UNK -0.0473 2 C1 0.9600 -5.2060 -0.4640 C.ar 1 UNK -0.0586 3 C2 0.0870 -5.9040 0.3750 C.ar 1 UNK -0.0615 4 C3 -0.7260 -5.2080 1.2750 C.ar 1 UNK -0.0617 5 C4 -0.6720 -3.8130 1.3240 C.ar 1 UNK -0.0615 6 C5 0.1970 -3.1170 0.4800 C.ar 1 UNK -0.0586 7 C6 3.2250 -2.5370 -0.5310 C.3 1 UNK -0.0257 8 O 1.9700 -0.9440 0.8440 O.3 1 UNK -0.3950 9 C7 3.0560 -1.0710 -0.0800 C.3 1 UNK 0.0445 10 C8 1.9920 -3.0480 -1.3090 C.3 1 UNK -0.0256 11 H 1.5587 -5.7217 -1.1278 H 1 UNK 0.0620 12 H1 0.0423 -6.9341 0.3303 H 1 UNK 0.0618 13 H2 -1.3641 -5.7235 1.9012 H 1 UNK 0.0618 14 H3 -1.2742 -3.2963 1.9839 H 1 UNK 0.0618 15 H4 0.2279 -2.0859 0.5114 H 1 UNK 0.0620 16 H5 4.0857 -2.6072 -1.1627 H 1 UNK 0.0290 17 H6 3.3377 -3.1416 0.3446 H 1 UNK 0.0290 18 H7 1.8818 -0.0165 1.1138 H 1 UNK 0.2094 19 H8 2.8603 -0.4609 -0.9370 H 1 UNK 0.0557 20 H9 3.9564 -0.7559 0.4046 H 1 UNK 0.0557 21 H10 2.3221 -3.6996 -2.0909 H 1 UNK 0.0314 22 H11 1.4756 -2.1992 -1.7062 H 1 UNK 0.0314 @BOND 1 10 7 1 2 10 1 1 3 7 9 1 4 2 1 ar 5 2 3 ar 6 1 6 ar 7 9 8 1 8 3 4 ar 9 6 5 ar 10 4 5 ar 11 2 11 1 12 3 12 1 13 4 13 1 14 5 14 1 15 6 15 1 16 7 16 1 17 7 17 1 18 8 18 1 19 9 19 1 20 9 20 1 21 10 21 1 22 10 22 1 @MOLECULE FDBF01138 22 22 0 0 0 SMALL GASTEIGER @ATOM 1 O 5.6520 -2.6540 0.4300 O.co2 1 UNK -0.5318 2 C 4.7740 -3.3900 1.1230 C.2 1 UNK 0.1249 3 O1 5.0790 -4.0300 2.1170 O.co2 1 UNK -0.5318 4 N 3.5200 -3.3680 0.6250 N.am 1 UNK -0.3307 5 C1 1.0240 -3.8110 -0.4060 C.ar 1 UNK -0.0459 6 C2 0.9600 -5.2060 -0.4640 C.ar 1 UNK -0.0585 7 C3 0.0870 -5.9040 0.3750 C.ar 1 UNK -0.0615 8 C4 -0.7260 -5.2080 1.2750 C.ar 1 UNK -0.0617 9 C5 -0.6720 -3.8130 1.3240 C.ar 1 UNK -0.0615 10 C6 0.1970 -3.1170 0.4800 C.ar 1 UNK -0.0585 11 C7 3.2250 -2.5370 -0.5310 C.3 1 UNK 0.0141 12 C8 1.9920 -3.0480 -1.3090 C.3 1 UNK -0.0121 13 H 2.8110 -3.9099 1.0408 H 1 UNK 0.1472 14 H1 1.5587 -5.7217 -1.1278 H 1 UNK 0.0620 15 H2 0.0423 -6.9341 0.3303 H 1 UNK 0.0618 16 H3 -1.3641 -5.7235 1.9012 H 1 UNK 0.0618 17 H4 -1.2742 -3.2963 1.9839 H 1 UNK 0.0618 18 H5 0.2279 -2.0859 0.5114 H 1 UNK 0.0620 19 H6 3.0347 -1.5377 -0.1991 H 1 UNK 0.0465 20 H7 4.0689 -2.5715 -1.1879 H 1 UNK 0.0465 21 H8 2.3221 -3.6996 -2.0909 H 1 UNK 0.0328 22 H9 1.4756 -2.1992 -1.7062 H 1 UNK 0.0328 @BOND 1 12 11 1 2 12 5 1 3 11 4 1 4 6 5 ar 5 6 7 ar 6 5 10 ar 7 7 8 ar 8 1 2 ar 9 10 9 ar 10 4 2 am 11 2 3 ar 12 8 9 ar 13 4 13 1 14 6 14 1 15 7 15 1 16 8 16 1 17 9 17 1 18 10 18 1 19 11 19 1 20 11 20 1 21 12 21 1 22 12 22 1 @MOLECULE FDBF01139 17 16 0 0 0 SMALL GASTEIGER @ATOM 1 O 5.6520 -2.6540 0.4300 O.3 1 UNK -0.4537 2 C 4.7740 -3.3900 1.1230 C.2 1 UNK 0.4001 3 O1 5.0790 -4.0300 2.1170 O.2 1 UNK -0.2265 4 N 3.5200 -3.3680 0.6250 N.am 1 UNK -0.2790 5 C1 6.9730 -2.6930 0.9870 C.3 1 UNK 0.0833 6 C2 3.2250 -2.5370 -0.5310 C.3 1 UNK 0.0379 7 O2 1.9700 -0.9440 0.8440 O.3 1 UNK -0.3935 8 C3 3.0560 -1.0710 -0.0800 C.3 1 UNK 0.0598 9 H 2.8110 -3.9099 1.0408 H 1 UNK 0.1521 10 H1 7.6280 -2.0895 0.3941 H 1 UNK 0.0661 11 H2 7.3273 -3.7026 0.9944 H 1 UNK 0.0661 12 H3 6.9492 -2.3160 1.9881 H 1 UNK 0.0661 13 H4 4.0297 -2.6038 -1.2331 H 1 UNK 0.0485 14 H5 2.3207 -2.8751 -0.9922 H 1 UNK 0.0485 15 H6 1.8818 -0.0165 1.1138 H 1 UNK 0.2095 16 H7 2.8603 -0.4609 -0.9370 H 1 UNK 0.0573 17 H8 3.9564 -0.7559 0.4046 H 1 UNK 0.0573 @BOND 1 6 8 1 2 6 4 1 3 8 7 1 4 1 5 1 5 1 2 1 6 4 2 am 7 2 3 2 8 4 9 1 9 5 10 1 10 5 11 1 11 5 12 1 12 6 13 1 13 6 14 1 14 7 15 1 15 8 16 1 16 8 17 1 @MOLECULE FDBF01140 16 15 0 0 0 SMALL GASTEIGER @ATOM 1 O 5.6520 -2.6540 0.4300 O.3 1 UNK -0.4537 2 C 4.7740 -3.3900 1.1230 C.2 1 UNK 0.4000 3 O1 5.0790 -4.0300 2.1170 O.2 1 UNK -0.2265 4 N 3.5200 -3.3680 0.6250 N.am 1 UNK -0.2814 5 C1 6.9730 -2.6930 0.9870 C.3 1 UNK 0.0833 6 C2 3.2250 -2.5370 -0.5310 C.3 1 UNK 0.0119 7 C3 1.9920 -3.0480 -1.3090 C.3 1 UNK -0.0494 8 H 2.8110 -3.9099 1.0408 H 1 UNK 0.1520 9 H1 7.6280 -2.0895 0.3941 H 1 UNK 0.0661 10 H2 7.3273 -3.7026 0.9944 H 1 UNK 0.0661 11 H3 6.9492 -2.3160 1.9881 H 1 UNK 0.0661 12 H4 3.0347 -1.5377 -0.1991 H 1 UNK 0.0460 13 H5 4.0689 -2.5715 -1.1879 H 1 UNK 0.0460 14 H6 1.1328 -3.0231 -0.6718 H 1 UNK 0.0245 15 H7 2.1663 -4.0525 -1.6337 H 1 UNK 0.0245 16 H8 1.8230 -2.4223 -2.1603 H 1 UNK 0.0245 @BOND 1 7 6 1 2 6 4 1 3 1 5 1 4 1 2 1 5 4 2 am 6 2 3 2 7 4 8 1 8 5 9 1 9 5 10 1 10 5 11 1 11 6 12 1 12 6 13 1 13 7 14 1 14 7 15 1 15 7 16 1 @MOLECULE FDBF01141 19 18 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.8030 2.1300 -1.7460 C.3 1 UNK -0.0466 2 C1 2.6690 1.3180 -0.7640 C.3 1 UNK 0.0221 3 C2 2.8670 -0.1200 -1.2790 C.3 1 UNK -0.0115 4 O 1.9700 -0.9440 0.8440 O.3 1 UNK -0.3949 5 C3 3.0560 -1.0710 -0.0800 C.3 1 UNK 0.0459 6 O1 4.2010 1.1110 1.5120 O.2 1 UNK -0.2795 7 C4 4.5680 1.8650 0.6240 C.2 1 UNK 0.2002 8 N 3.9300 2.0060 -0.5530 N.am 1 UNK -0.3152 9 H 0.8729 1.6248 -1.9031 H 1 UNK 0.0247 10 H1 2.3179 2.2276 -2.6789 H 1 UNK 0.0247 11 H2 1.6167 3.1015 -1.3380 H 1 UNK 0.0247 12 H3 2.1719 1.2411 0.1804 H 1 UNK 0.0496 13 H4 3.7334 -0.1588 -1.9057 H 1 UNK 0.0305 14 H5 2.0077 -0.4200 -1.8416 H 1 UNK 0.0305 15 H6 2.1073 -1.5492 1.5895 H 1 UNK 0.2094 16 H7 3.9713 -0.8295 0.4187 H 1 UNK 0.0558 17 H8 3.0838 -2.0778 -0.4411 H 1 UNK 0.0558 18 H9 5.4179 2.4276 0.7856 H 1 UNK 0.1251 19 H10 4.3143 2.5695 -1.2630 H 1 UNK 0.1487 @BOND 1 1 2 1 2 3 2 1 3 3 5 1 4 2 8 1 5 8 7 am 6 5 4 1 7 7 6 2 8 1 9 1 9 1 10 1 10 1 11 1 11 2 12 1 12 3 13 1 13 3 14 1 14 4 15 1 15 5 16 1 16 5 17 1 17 7 18 1 18 8 19 1 @MOLECULE FDBF01142 25 25 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.7000 3.5630 -1.2320 C.ar 1 UNK -0.0456 2 C1 0.9450 3.8350 -0.0880 C.ar 1 UNK -0.0585 3 C2 0.9050 5.1330 0.4280 C.ar 1 UNK -0.0615 4 C3 1.5850 6.1650 -0.2250 C.ar 1 UNK -0.0617 5 C4 2.2940 5.9020 -1.3990 C.ar 1 UNK -0.0615 6 C5 2.3600 4.5980 -1.8990 C.ar 1 UNK -0.0585 7 C6 2.6690 1.3180 -0.7640 C.3 1 UNK 0.0240 8 C7 2.8670 -0.1200 -1.2790 C.3 1 UNK -0.0463 9 O 4.2010 1.1110 1.5120 O.2 1 UNK -0.2795 10 C8 4.5680 1.8650 0.6240 C.2 1 UNK 0.2002 11 N 3.9300 2.0060 -0.5530 N.am 1 UNK -0.3150 12 C9 1.8030 2.1300 -1.7460 C.3 1 UNK -0.0094 13 H 0.4177 3.0783 0.3751 H 1 UNK 0.0620 14 H1 0.3737 5.3296 1.2906 H 1 UNK 0.0618 15 H2 1.5631 7.1219 0.1607 H 1 UNK 0.0618 16 H3 2.7694 6.6704 -1.8977 H 1 UNK 0.0618 17 H4 2.8952 4.4005 -2.7590 H 1 UNK 0.0620 18 H5 2.1719 1.2411 0.1804 H 1 UNK 0.0498 19 H6 3.3632 -0.0943 -2.2266 H 1 UNK 0.0248 20 H7 1.9140 -0.5941 -1.3882 H 1 UNK 0.0248 21 H8 3.4613 -0.6705 -0.5800 H 1 UNK 0.0248 22 H9 5.4179 2.4276 0.7856 H 1 UNK 0.1251 23 H10 4.3143 2.5695 -1.2630 H 1 UNK 0.1487 24 H11 2.2566 2.1261 -2.7151 H 1 UNK 0.0331 25 H12 0.8276 1.6962 -1.8188 H 1 UNK 0.0331 @BOND 1 6 5 ar 2 6 1 ar 3 12 1 1 4 12 7 1 5 5 4 ar 6 8 7 1 7 1 2 ar 8 7 11 1 9 11 10 am 10 4 3 ar 11 2 3 ar 12 10 9 2 13 2 13 1 14 3 14 1 15 4 15 1 16 5 16 1 17 6 17 1 18 7 18 1 19 8 19 1 20 8 20 1 21 8 21 1 22 10 22 1 23 11 23 1 24 12 24 1 25 12 25 1 @MOLECULE FDBF01143 18 17 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.8030 2.1300 -1.7460 C.3 1 UNK -0.0469 2 C1 5.7970 2.7000 0.8410 C.3 1 UNK 0.0122 3 C2 2.6690 1.3180 -0.7640 C.3 1 UNK 0.0175 4 C3 2.8670 -0.1200 -1.2790 C.3 1 UNK -0.0469 5 O 4.2010 1.1110 1.5120 O.2 1 UNK -0.2761 6 C4 4.5680 1.8650 0.6240 C.2 1 UNK 0.2101 7 N 3.9300 2.0060 -0.5530 N.am 1 UNK -0.3132 8 H 0.8729 1.6248 -1.9031 H 1 UNK 0.0247 9 H1 2.3179 2.2276 -2.6789 H 1 UNK 0.0247 10 H2 1.6167 3.1015 -1.3380 H 1 UNK 0.0247 11 H3 5.9785 3.2997 -0.0264 H 1 UNK 0.0322 12 H4 6.6369 2.0601 1.0143 H 1 UNK 0.0322 13 H5 5.6514 3.3352 1.6897 H 1 UNK 0.0322 14 H6 2.1719 1.2411 0.1804 H 1 UNK 0.0493 15 H7 3.3632 -0.0943 -2.2266 H 1 UNK 0.0247 16 H8 1.9140 -0.5941 -1.3882 H 1 UNK 0.0247 17 H9 3.4613 -0.6705 -0.5800 H 1 UNK 0.0247 18 H10 4.3143 2.5695 -1.2630 H 1 UNK 0.1489 @BOND 1 1 3 1 2 4 3 1 3 3 7 1 4 7 6 am 5 6 2 1 6 6 5 2 7 1 8 1 8 1 9 1 9 1 10 1 10 2 11 1 11 2 12 1 12 2 13 1 13 3 14 1 14 4 15 1 15 4 16 1 16 4 17 1 17 7 18 1 @MOLECULE FDBF01144 19 18 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.2250 -2.5370 -0.5310 C.3 1 UNK -0.0389 2 C1 2.6690 1.3180 -0.7640 C.3 1 UNK 0.0137 3 C2 2.8670 -0.1200 -1.2790 C.3 1 UNK -0.0115 4 O 1.9700 -0.9440 0.8440 O.3 1 UNK -0.3920 5 C3 3.0560 -1.0710 -0.0800 C.3 1 UNK 0.0539 6 O1 4.2010 1.1110 1.5120 O.2 1 UNK -0.2795 7 C4 4.5680 1.8650 0.6240 C.2 1 UNK 0.1999 8 N 3.9300 2.0060 -0.5530 N.am 1 UNK -0.3178 9 H 4.0409 -2.6065 -1.2197 H 1 UNK 0.0254 10 H1 2.3266 -2.8693 -1.0077 H 1 UNK 0.0254 11 H2 3.4247 -3.1517 0.3217 H 1 UNK 0.0254 12 H3 2.1376 1.2811 0.1640 H 1 UNK 0.0463 13 H4 2.1210 1.8592 -1.5067 H 1 UNK 0.0463 14 H5 3.7334 -0.1588 -1.9057 H 1 UNK 0.0305 15 H6 2.0077 -0.4200 -1.8416 H 1 UNK 0.0305 16 H7 1.8818 -0.0165 1.1138 H 1 UNK 0.2098 17 H8 3.9594 -0.7847 0.4168 H 1 UNK 0.0591 18 H9 5.4179 2.4276 0.7856 H 1 UNK 0.1251 19 H10 4.3143 2.5695 -1.2630 H 1 UNK 0.1484 @BOND 1 3 2 1 2 3 5 1 3 2 8 1 4 8 7 am 5 1 5 1 6 5 4 1 7 7 6 2 8 1 9 1 9 1 10 1 10 1 11 1 11 2 12 1 12 2 13 1 13 3 14 1 14 3 15 1 15 4 16 1 16 5 17 1 17 7 18 1 18 8 19 1 @MOLECULE FDBF01145 19 18 0 0 0 SMALL GASTEIGER @ATOM 1 C 5.7970 2.7000 0.8410 C.3 1 UNK 0.0121 2 C1 2.6690 1.3180 -0.7640 C.3 1 UNK 0.0137 3 C2 2.8670 -0.1200 -1.2790 C.3 1 UNK -0.0141 4 O 1.9700 -0.9440 0.8440 O.3 1 UNK -0.3950 5 C3 3.0560 -1.0710 -0.0800 C.3 1 UNK 0.0456 6 O1 4.2010 1.1110 1.5120 O.2 1 UNK -0.2761 7 C4 4.5680 1.8650 0.6240 C.2 1 UNK 0.2099 8 N 3.9300 2.0060 -0.5530 N.am 1 UNK -0.3155 9 H 5.9785 3.2997 -0.0264 H 1 UNK 0.0322 10 H1 6.6369 2.0601 1.0143 H 1 UNK 0.0322 11 H2 5.6514 3.3352 1.6897 H 1 UNK 0.0322 12 H3 2.1376 1.2811 0.1640 H 1 UNK 0.0463 13 H4 2.1210 1.8592 -1.5067 H 1 UNK 0.0463 14 H5 3.7334 -0.1588 -1.9057 H 1 UNK 0.0302 15 H6 2.0077 -0.4200 -1.8416 H 1 UNK 0.0302 16 H7 2.1073 -1.5492 1.5895 H 1 UNK 0.2094 17 H8 3.9713 -0.8295 0.4187 H 1 UNK 0.0557 18 H9 3.0838 -2.0778 -0.4411 H 1 UNK 0.0557 19 H10 4.3143 2.5695 -1.2630 H 1 UNK 0.1487 @BOND 1 3 2 1 2 3 5 1 3 2 8 1 4 8 7 am 5 5 4 1 6 7 1 1 7 7 6 2 8 1 9 1 9 1 10 1 10 1 11 1 11 2 12 1 12 2 13 1 13 3 14 1 14 3 15 1 15 4 16 1 16 5 17 1 17 5 18 1 18 8 19 1 @MOLECULE FDBF01146 24 23 0 0 0 SMALL GASTEIGER @ATOM 1 C 5.4200 4.1940 0.9380 C.3 1 UNK -0.0385 2 C1 6.5670 4.9910 1.5850 C.3 1 UNK -0.0622 3 C2 5.1300 4.7790 -0.4580 C.3 1 UNK -0.0622 4 C3 5.7970 2.7000 0.8410 C.3 1 UNK 0.0263 5 C4 2.6690 1.3180 -0.7640 C.3 1 UNK 0.0088 6 C5 2.8670 -0.1200 -1.2790 C.3 1 UNK -0.0495 7 O 4.2010 1.1110 1.5120 O.2 1 UNK -0.2758 8 C6 4.5680 1.8650 0.6240 C.2 1 UNK 0.2133 9 N 3.9300 2.0060 -0.5530 N.am 1 UNK -0.3156 10 H 4.5393 4.2713 1.5408 H 1 UNK 0.0300 11 H1 7.4444 4.9099 0.9780 H 1 UNK 0.0232 12 H2 6.7696 4.5975 2.5592 H 1 UNK 0.0232 13 H3 6.2843 6.0197 1.6676 H 1 UNK 0.0232 14 H4 6.0077 4.7043 -1.0654 H 1 UNK 0.0232 15 H5 4.8487 5.8070 -0.3626 H 1 UNK 0.0232 16 H6 4.3322 4.2319 -0.9153 H 1 UNK 0.0232 17 H7 6.4693 2.5582 0.0208 H 1 UNK 0.0361 18 H8 6.2650 2.3993 1.7550 H 1 UNK 0.0361 19 H9 2.1376 1.2811 0.1640 H 1 UNK 0.0459 20 H10 2.1210 1.8592 -1.5067 H 1 UNK 0.0459 21 H11 3.4139 -0.6862 -0.5543 H 1 UNK 0.0245 22 H12 3.4122 -0.0973 -2.1994 H 1 UNK 0.0245 23 H13 1.9124 -0.5754 -1.4411 H 1 UNK 0.0245 24 H14 4.3143 2.5695 -1.2630 H 1 UNK 0.1487 @BOND 1 6 5 1 2 5 9 1 3 9 8 am 4 3 1 1 5 8 4 1 6 8 7 2 7 4 1 1 8 1 2 1 9 1 10 1 10 2 11 1 11 2 12 1 12 2 13 1 13 3 14 1 14 3 15 1 15 3 16 1 16 4 17 1 17 4 18 1 18 5 19 1 19 5 20 1 20 6 21 1 21 6 22 1 22 6 23 1 23 9 24 1 @MOLECULE FDBF01147 25 25 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.8030 2.1300 -1.7460 C.3 1 UNK -0.0121 2 C1 5.7970 2.7000 0.8410 C.3 1 UNK 0.0121 3 C2 2.6690 1.3180 -0.7640 C.3 1 UNK 0.0156 4 C3 1.7000 3.5630 -1.2320 C.ar 1 UNK -0.0459 5 C4 0.9450 3.8350 -0.0880 C.ar 1 UNK -0.0585 6 C5 0.9050 5.1330 0.4280 C.ar 1 UNK -0.0615 7 C6 1.5850 6.1650 -0.2250 C.ar 1 UNK -0.0617 8 C7 2.2940 5.9020 -1.3990 C.ar 1 UNK -0.0615 9 C8 2.3600 4.5980 -1.8990 C.ar 1 UNK -0.0585 10 O 4.2010 1.1110 1.5120 O.2 1 UNK -0.2761 11 C9 4.5680 1.8650 0.6240 C.2 1 UNK 0.2099 12 N 3.9300 2.0060 -0.5530 N.am 1 UNK -0.3152 13 H 2.2566 2.1261 -2.7151 H 1 UNK 0.0328 14 H1 0.8276 1.6962 -1.8188 H 1 UNK 0.0328 15 H2 5.9785 3.2997 -0.0264 H 1 UNK 0.0322 16 H3 6.6369 2.0601 1.0143 H 1 UNK 0.0322 17 H4 5.6514 3.3352 1.6897 H 1 UNK 0.0322 18 H5 2.8559 0.3465 -1.1716 H 1 UNK 0.0465 19 H6 2.1548 1.2186 0.1691 H 1 UNK 0.0465 20 H7 0.4177 3.0783 0.3751 H 1 UNK 0.0620 21 H8 0.3737 5.3296 1.2906 H 1 UNK 0.0618 22 H9 1.5631 7.1219 0.1607 H 1 UNK 0.0618 23 H10 2.7694 6.6704 -1.8977 H 1 UNK 0.0618 24 H11 2.8952 4.4005 -2.7590 H 1 UNK 0.0620 25 H12 4.3143 2.5695 -1.2630 H 1 UNK 0.1487 @BOND 1 9 8 ar 2 9 4 ar 3 1 4 1 4 1 3 1 5 8 7 ar 6 4 5 ar 7 3 12 1 8 12 11 am 9 7 6 ar 10 5 6 ar 11 11 2 1 12 11 10 2 13 1 13 1 14 1 14 1 15 2 15 1 16 2 16 1 17 2 17 1 18 3 18 1 19 3 19 1 20 5 20 1 21 6 21 1 22 7 22 1 23 8 23 1 24 9 24 1 25 12 25 1 @MOLECULE FDBF01148 25 25 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.0240 -3.8110 -0.4060 C.ar 1 UNK -0.0473 2 C1 0.9600 -5.2060 -0.4640 C.ar 1 UNK -0.0586 3 C2 0.0870 -5.9040 0.3750 C.ar 1 UNK -0.0615 4 C3 -0.7260 -5.2080 1.2750 C.ar 1 UNK -0.0617 5 C4 -0.6720 -3.8130 1.3240 C.ar 1 UNK -0.0615 6 C5 0.1970 -3.1170 0.4800 C.ar 1 UNK -0.0586 7 C6 3.2250 -2.5370 -0.5310 C.3 1 UNK -0.0231 8 C7 1.9920 -3.0480 -1.3090 C.3 1 UNK -0.0254 9 C8 2.8670 -0.1200 -1.2790 C.3 1 UNK -0.0389 10 O 1.9700 -0.9440 0.8440 O.3 1 UNK -0.3920 11 C9 3.0560 -1.0710 -0.0800 C.3 1 UNK 0.0527 12 H 1.5587 -5.7217 -1.1278 H 1 UNK 0.0620 13 H1 0.0423 -6.9341 0.3303 H 1 UNK 0.0618 14 H2 -1.3641 -5.7235 1.9012 H 1 UNK 0.0618 15 H3 -1.2742 -3.2963 1.9839 H 1 UNK 0.0618 16 H4 0.2279 -2.0859 0.5114 H 1 UNK 0.0620 17 H5 4.0857 -2.6072 -1.1627 H 1 UNK 0.0293 18 H6 3.3377 -3.1416 0.3446 H 1 UNK 0.0293 19 H7 2.3221 -3.6996 -2.0909 H 1 UNK 0.0314 20 H8 1.4756 -2.1992 -1.7062 H 1 UNK 0.0314 21 H9 3.6885 -0.2314 -1.9555 H 1 UNK 0.0254 22 H10 2.8270 0.8906 -0.9298 H 1 UNK 0.0254 23 H11 1.9544 -0.3593 -1.7837 H 1 UNK 0.0254 24 H12 1.8818 -0.0165 1.1138 H 1 UNK 0.2098 25 H13 3.9594 -0.7847 0.4168 H 1 UNK 0.0590 @BOND 1 8 7 1 2 8 1 1 3 9 11 1 4 7 11 1 5 2 1 ar 6 2 3 ar 7 1 6 ar 8 11 10 1 9 3 4 ar 10 6 5 ar 11 4 5 ar 12 2 12 1 13 3 13 1 14 4 14 1 15 5 15 1 16 6 16 1 17 7 17 1 18 7 18 1 19 8 19 1 20 8 20 1 21 9 21 1 22 9 22 1 23 9 23 1 24 10 24 1 25 11 25 1 @MOLECULE FDBF01149 20 19 0 0 0 SMALL GASTEIGER @ATOM 1 C 6.9730 -2.6930 0.9870 C.3 1 UNK 0.0833 2 C1 3.2250 -2.5370 -0.5310 C.3 1 UNK 0.0405 3 O 5.6520 -2.6540 0.4300 O.3 1 UNK -0.4537 4 C2 4.7740 -3.3900 1.1230 C.2 1 UNK 0.4001 5 O1 5.0790 -4.0300 2.1170 O.2 1 UNK -0.2265 6 N 3.5200 -3.3680 0.6250 N.am 1 UNK -0.2787 7 C3 2.8670 -0.1200 -1.2790 C.3 1 UNK -0.0375 8 O2 1.9700 -0.9440 0.8440 O.3 1 UNK -0.3905 9 C4 3.0560 -1.0710 -0.0800 C.3 1 UNK 0.0680 10 H 7.6280 -2.0895 0.3941 H 1 UNK 0.0661 11 H1 7.3273 -3.7026 0.9944 H 1 UNK 0.0661 12 H2 6.9492 -2.3160 1.9881 H 1 UNK 0.0661 13 H3 4.0297 -2.6038 -1.2331 H 1 UNK 0.0488 14 H4 2.3207 -2.8751 -0.9922 H 1 UNK 0.0488 15 H5 2.8110 -3.9099 1.0408 H 1 UNK 0.1521 16 H6 3.6885 -0.2314 -1.9555 H 1 UNK 0.0255 17 H7 2.8270 0.8906 -0.9298 H 1 UNK 0.0255 18 H8 1.9544 -0.3593 -1.7837 H 1 UNK 0.0255 19 H9 1.8818 -0.0165 1.1138 H 1 UNK 0.2098 20 H10 3.9594 -0.7847 0.4168 H 1 UNK 0.0606 @BOND 1 7 9 1 2 2 9 1 3 2 6 1 4 9 8 1 5 3 1 1 6 3 4 1 7 6 4 am 8 4 5 2 9 1 10 1 10 1 11 1 11 1 12 1 12 2 13 1 13 2 14 1 14 6 15 1 15 7 16 1 16 7 17 1 17 7 18 1 18 8 19 1 19 9 20 1 @MOLECULE FDBF01150 20 19 0 0 0 SMALL GASTEIGER @ATOM 1 C 6.9730 -2.6930 0.9870 C.3 1 UNK 0.0833 2 C1 3.2250 -2.5370 -0.5310 C.3 1 UNK 0.0465 3 C2 1.9920 -3.0480 -1.3090 C.3 1 UNK -0.0444 4 O 5.6520 -2.6540 0.4300 O.3 1 UNK -0.4537 5 C3 4.7740 -3.3900 1.1230 C.2 1 UNK 0.4003 6 O1 5.0790 -4.0300 2.1170 O.2 1 UNK -0.2265 7 N 3.5200 -3.3680 0.6250 N.am 1 UNK -0.2764 8 O2 1.9700 -0.9440 0.8440 O.3 1 UNK -0.3932 9 C4 3.0560 -1.0710 -0.0800 C.3 1 UNK 0.0624 10 H 7.6280 -2.0895 0.3941 H 1 UNK 0.0661 11 H1 7.3273 -3.7026 0.9944 H 1 UNK 0.0661 12 H2 6.9492 -2.3160 1.9881 H 1 UNK 0.0661 13 H3 4.0479 -2.5927 -1.2126 H 1 UNK 0.0519 14 H4 1.1312 -3.0156 -0.6743 H 1 UNK 0.0248 15 H5 2.1631 -4.0553 -1.6268 H 1 UNK 0.0248 16 H6 1.8277 -2.4270 -2.1648 H 1 UNK 0.0248 17 H7 2.8110 -3.9099 1.0408 H 1 UNK 0.1524 18 H8 1.8818 -0.0165 1.1138 H 1 UNK 0.2095 19 H9 2.8603 -0.4609 -0.9370 H 1 UNK 0.0575 20 H10 3.9564 -0.7559 0.4046 H 1 UNK 0.0575 @BOND 1 3 2 1 2 2 9 1 3 2 7 1 4 9 8 1 5 4 1 1 6 4 5 1 7 7 5 am 8 5 6 2 9 1 10 1 10 1 11 1 11 1 12 1 12 2 13 1 13 3 14 1 14 3 15 1 15 3 16 1 16 7 17 1 17 8 18 1 18 9 19 1 19 9 20 1 @MOLECULE FDBF01151 23 22 0 0 0 SMALL GASTEIGER @ATOM 1 C 6.9730 -2.6930 0.9870 C.3 1 UNK 0.0833 2 C1 3.2250 -2.5370 -0.5310 C.3 1 UNK 0.0491 3 C2 1.9920 -3.0480 -1.3090 C.3 1 UNK -0.0441 4 O 5.6520 -2.6540 0.4300 O.3 1 UNK -0.4537 5 C3 4.7740 -3.3900 1.1230 C.2 1 UNK 0.4003 6 O1 5.0790 -4.0300 2.1170 O.2 1 UNK -0.2265 7 N 3.5200 -3.3680 0.6250 N.am 1 UNK -0.2761 8 C4 2.8670 -0.1200 -1.2790 C.3 1 UNK -0.0372 9 O2 1.9700 -0.9440 0.8440 O.3 1 UNK -0.3902 10 C5 3.0560 -1.0710 -0.0800 C.3 1 UNK 0.0706 11 H 7.6280 -2.0895 0.3941 H 1 UNK 0.0661 12 H1 7.3273 -3.7026 0.9944 H 1 UNK 0.0661 13 H2 6.9492 -2.3160 1.9881 H 1 UNK 0.0661 14 H3 4.0479 -2.5927 -1.2126 H 1 UNK 0.0522 15 H4 1.1312 -3.0156 -0.6743 H 1 UNK 0.0248 16 H5 2.1631 -4.0553 -1.6268 H 1 UNK 0.0248 17 H6 1.8277 -2.4270 -2.1648 H 1 UNK 0.0248 18 H7 2.8110 -3.9099 1.0408 H 1 UNK 0.1524 19 H8 3.6885 -0.2314 -1.9555 H 1 UNK 0.0255 20 H9 2.8270 0.8906 -0.9298 H 1 UNK 0.0255 21 H10 1.9544 -0.3593 -1.7837 H 1 UNK 0.0255 22 H11 1.8818 -0.0165 1.1138 H 1 UNK 0.2098 23 H12 3.9594 -0.7847 0.4168 H 1 UNK 0.0609 @BOND 1 3 2 1 2 8 10 1 3 2 10 1 4 2 7 1 5 10 9 1 6 4 1 1 7 4 5 1 8 7 5 am 9 5 6 2 10 1 11 1 11 1 12 1 12 1 13 1 13 2 14 1 14 3 15 1 15 3 16 1 16 3 17 1 17 7 18 1 18 8 19 1 19 8 20 1 20 8 21 1 21 9 22 1 22 10 23 1 @MOLECULE FDBF01152 22 21 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.2250 -2.5370 -0.5310 C.3 1 UNK -0.0389 2 C1 1.8030 2.1300 -1.7460 C.3 1 UNK -0.0466 3 C2 2.6690 1.3180 -0.7640 C.3 1 UNK 0.0224 4 C3 2.8670 -0.1200 -1.2790 C.3 1 UNK -0.0089 5 O 1.9700 -0.9440 0.8440 O.3 1 UNK -0.3920 6 C4 3.0560 -1.0710 -0.0800 C.3 1 UNK 0.0541 7 O1 4.2010 1.1110 1.5120 O.2 1 UNK -0.2795 8 C5 4.5680 1.8650 0.6240 C.2 1 UNK 0.2002 9 N 3.9300 2.0060 -0.5530 N.am 1 UNK -0.3152 10 H 4.0409 -2.6065 -1.2197 H 1 UNK 0.0254 11 H1 2.3266 -2.8693 -1.0077 H 1 UNK 0.0254 12 H2 3.4247 -3.1517 0.3217 H 1 UNK 0.0254 13 H3 0.8729 1.6248 -1.9031 H 1 UNK 0.0247 14 H4 2.3179 2.2276 -2.6789 H 1 UNK 0.0247 15 H5 1.6167 3.1015 -1.3380 H 1 UNK 0.0247 16 H6 2.1719 1.2411 0.1804 H 1 UNK 0.0496 17 H7 3.7334 -0.1588 -1.9057 H 1 UNK 0.0308 18 H8 2.0077 -0.4200 -1.8416 H 1 UNK 0.0308 19 H9 1.8818 -0.0165 1.1138 H 1 UNK 0.2098 20 H10 3.9594 -0.7847 0.4168 H 1 UNK 0.0591 21 H11 5.4179 2.4276 0.7856 H 1 UNK 0.1251 22 H12 4.3143 2.5695 -1.2630 H 1 UNK 0.1487 @BOND 1 2 3 1 2 4 3 1 3 4 6 1 4 3 9 1 5 9 8 am 6 1 6 1 7 6 5 1 8 8 7 2 9 1 10 1 10 1 11 1 11 1 12 1 12 2 13 1 13 2 14 1 14 2 15 1 15 3 16 1 16 4 17 1 17 4 18 1 18 5 19 1 19 6 20 1 20 8 21 1 21 9 22 1 @MOLECULE FDBF01153 22 21 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.8030 2.1300 -1.7460 C.3 1 UNK -0.0466 2 C1 5.7970 2.7000 0.8410 C.3 1 UNK 0.0122 3 C2 2.6690 1.3180 -0.7640 C.3 1 UNK 0.0224 4 C3 2.8670 -0.1200 -1.2790 C.3 1 UNK -0.0115 5 O 1.9700 -0.9440 0.8440 O.3 1 UNK -0.3949 6 C4 3.0560 -1.0710 -0.0800 C.3 1 UNK 0.0459 7 O1 4.2010 1.1110 1.5120 O.2 1 UNK -0.2761 8 C5 4.5680 1.8650 0.6240 C.2 1 UNK 0.2101 9 N 3.9300 2.0060 -0.5530 N.am 1 UNK -0.3129 10 H 0.8729 1.6248 -1.9031 H 1 UNK 0.0247 11 H1 2.3179 2.2276 -2.6789 H 1 UNK 0.0247 12 H2 1.6167 3.1015 -1.3380 H 1 UNK 0.0247 13 H3 5.9785 3.2997 -0.0264 H 1 UNK 0.0322 14 H4 6.6369 2.0601 1.0143 H 1 UNK 0.0322 15 H5 5.6514 3.3352 1.6897 H 1 UNK 0.0322 16 H6 2.1719 1.2411 0.1804 H 1 UNK 0.0496 17 H7 3.7334 -0.1588 -1.9057 H 1 UNK 0.0305 18 H8 2.0077 -0.4200 -1.8416 H 1 UNK 0.0305 19 H9 2.1073 -1.5492 1.5895 H 1 UNK 0.2094 20 H10 3.9713 -0.8295 0.4187 H 1 UNK 0.0558 21 H11 3.0838 -2.0778 -0.4411 H 1 UNK 0.0558 22 H12 4.3143 2.5695 -1.2630 H 1 UNK 0.1489 @BOND 1 1 3 1 2 4 3 1 3 4 6 1 4 3 9 1 5 9 8 am 6 6 5 1 7 8 2 1 8 8 7 2 9 1 10 1 10 1 11 1 11 1 12 1 12 2 13 1 13 2 14 1 14 2 15 1 15 3 16 1 16 4 17 1 17 4 18 1 18 5 19 1 19 6 20 1 20 6 21 1 21 9 22 1 @MOLECULE FDBF01154 28 28 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.8030 2.1300 -1.7460 C.3 1 UNK -0.0094 2 C1 5.7970 2.7000 0.8410 C.3 1 UNK 0.0122 3 C2 1.7000 3.5630 -1.2320 C.ar 1 UNK -0.0456 4 C3 0.9450 3.8350 -0.0880 C.ar 1 UNK -0.0585 5 C4 0.9050 5.1330 0.4280 C.ar 1 UNK -0.0615 6 C5 1.5850 6.1650 -0.2250 C.ar 1 UNK -0.0617 7 C6 2.2940 5.9020 -1.3990 C.ar 1 UNK -0.0615 8 C7 2.3600 4.5980 -1.8990 C.ar 1 UNK -0.0585 9 C8 2.6690 1.3180 -0.7640 C.3 1 UNK 0.0242 10 C9 2.8670 -0.1200 -1.2790 C.3 1 UNK -0.0463 11 O 4.2010 1.1110 1.5120 O.2 1 UNK -0.2761 12 C10 4.5680 1.8650 0.6240 C.2 1 UNK 0.2101 13 N 3.9300 2.0060 -0.5530 N.am 1 UNK -0.3126 14 H 2.2566 2.1261 -2.7151 H 1 UNK 0.0331 15 H1 0.8276 1.6962 -1.8188 H 1 UNK 0.0331 16 H2 5.9785 3.2997 -0.0264 H 1 UNK 0.0322 17 H3 6.6369 2.0601 1.0143 H 1 UNK 0.0322 18 H4 5.6514 3.3352 1.6897 H 1 UNK 0.0322 19 H5 0.4177 3.0783 0.3751 H 1 UNK 0.0620 20 H6 0.3737 5.3296 1.2906 H 1 UNK 0.0618 21 H7 1.5631 7.1219 0.1607 H 1 UNK 0.0618 22 H8 2.7694 6.6704 -1.8977 H 1 UNK 0.0618 23 H9 2.8952 4.4005 -2.7590 H 1 UNK 0.0620 24 H10 2.1719 1.2411 0.1804 H 1 UNK 0.0499 25 H11 3.3632 -0.0943 -2.2266 H 1 UNK 0.0248 26 H12 1.9140 -0.5941 -1.3882 H 1 UNK 0.0248 27 H13 3.4613 -0.6705 -0.5800 H 1 UNK 0.0248 28 H14 4.3143 2.5695 -1.2630 H 1 UNK 0.1490 @BOND 1 8 7 ar 2 8 3 ar 3 1 3 1 4 1 9 1 5 7 6 ar 6 10 9 1 7 3 4 ar 8 9 13 1 9 13 12 am 10 6 5 ar 11 4 5 ar 12 12 2 1 13 12 11 2 14 1 14 1 15 1 15 1 16 2 16 1 17 2 17 1 18 2 18 1 19 4 19 1 20 5 20 1 21 6 21 1 22 7 22 1 23 8 23 1 24 9 24 1 25 10 25 1 26 10 26 1 27 10 27 1 28 13 28 1 @MOLECULE FDBF01155 27 26 0 0 0 SMALL GASTEIGER @ATOM 1 C 5.4200 4.1940 0.9380 C.3 1 UNK -0.0385 2 C1 6.5670 4.9910 1.5850 C.3 1 UNK -0.0622 3 C2 5.1300 4.7790 -0.4580 C.3 1 UNK -0.0622 4 C3 1.8030 2.1300 -1.7460 C.3 1 UNK -0.0469 5 C4 5.7970 2.7000 0.8410 C.3 1 UNK 0.0263 6 C5 2.6690 1.3180 -0.7640 C.3 1 UNK 0.0175 7 C6 2.8670 -0.1200 -1.2790 C.3 1 UNK -0.0469 8 O 4.2010 1.1110 1.5120 O.2 1 UNK -0.2758 9 C7 4.5680 1.8650 0.6240 C.2 1 UNK 0.2135 10 N 3.9300 2.0060 -0.5530 N.am 1 UNK -0.3130 11 H 4.5393 4.2713 1.5408 H 1 UNK 0.0300 12 H1 7.4444 4.9099 0.9780 H 1 UNK 0.0232 13 H2 6.7696 4.5975 2.5592 H 1 UNK 0.0232 14 H3 6.2843 6.0197 1.6676 H 1 UNK 0.0232 15 H4 6.0077 4.7043 -1.0654 H 1 UNK 0.0232 16 H5 4.8487 5.8070 -0.3626 H 1 UNK 0.0232 17 H6 4.3322 4.2319 -0.9153 H 1 UNK 0.0232 18 H7 0.8729 1.6248 -1.9031 H 1 UNK 0.0247 19 H8 2.3179 2.2276 -2.6789 H 1 UNK 0.0247 20 H9 1.6167 3.1015 -1.3380 H 1 UNK 0.0247 21 H10 6.4693 2.5582 0.0208 H 1 UNK 0.0361 22 H11 6.2650 2.3993 1.7550 H 1 UNK 0.0361 23 H12 2.1719 1.2411 0.1804 H 1 UNK 0.0493 24 H13 3.3632 -0.0943 -2.2266 H 1 UNK 0.0247 25 H14 1.9140 -0.5941 -1.3882 H 1 UNK 0.0247 26 H15 3.4613 -0.6705 -0.5800 H 1 UNK 0.0247 27 H16 4.3143 2.5695 -1.2630 H 1 UNK 0.1489 @BOND 1 4 6 1 2 7 6 1 3 6 10 1 4 10 9 am 5 3 1 1 6 9 5 1 7 9 8 2 8 5 1 1 9 1 2 1 10 1 11 1 11 2 12 1 12 2 13 1 13 2 14 1 14 3 15 1 15 3 16 1 16 3 17 1 17 4 18 1 18 4 19 1 19 4 20 1 20 5 21 1 21 5 22 1 22 6 23 1 23 7 24 1 24 7 25 1 25 7 26 1 26 10 27 1 @MOLECULE FDBF01156 22 21 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.2250 -2.5370 -0.5310 C.3 1 UNK -0.0389 2 C1 5.7970 2.7000 0.8410 C.3 1 UNK 0.0121 3 C2 2.6690 1.3180 -0.7640 C.3 1 UNK 0.0139 4 C3 2.8670 -0.1200 -1.2790 C.3 1 UNK -0.0115 5 O 1.9700 -0.9440 0.8440 O.3 1 UNK -0.3920 6 C4 3.0560 -1.0710 -0.0800 C.3 1 UNK 0.0539 7 O1 4.2010 1.1110 1.5120 O.2 1 UNK -0.2761 8 C5 4.5680 1.8650 0.6240 C.2 1 UNK 0.2099 9 N 3.9300 2.0060 -0.5530 N.am 1 UNK -0.3154 10 H 4.0409 -2.6065 -1.2197 H 1 UNK 0.0254 11 H1 2.3266 -2.8693 -1.0077 H 1 UNK 0.0254 12 H2 3.4247 -3.1517 0.3217 H 1 UNK 0.0254 13 H3 5.9785 3.2997 -0.0264 H 1 UNK 0.0322 14 H4 6.6369 2.0601 1.0143 H 1 UNK 0.0322 15 H5 5.6514 3.3352 1.6897 H 1 UNK 0.0322 16 H6 2.1376 1.2811 0.1640 H 1 UNK 0.0463 17 H7 2.1210 1.8592 -1.5067 H 1 UNK 0.0463 18 H8 3.7334 -0.1588 -1.9057 H 1 UNK 0.0305 19 H9 2.0077 -0.4200 -1.8416 H 1 UNK 0.0305 20 H10 1.8818 -0.0165 1.1138 H 1 UNK 0.2098 21 H11 3.9594 -0.7847 0.4168 H 1 UNK 0.0591 22 H12 4.3143 2.5695 -1.2630 H 1 UNK 0.1487 @BOND 1 4 3 1 2 4 6 1 3 3 9 1 4 9 8 am 5 1 6 1 6 6 5 1 7 8 2 1 8 8 7 2 9 1 10 1 10 1 11 1 11 1 12 1 12 2 13 1 13 2 14 1 14 2 15 1 15 3 16 1 16 3 17 1 17 4 18 1 18 4 19 1 19 5 20 1 20 6 21 1 21 9 22 1 @MOLECULE FDBF01157 21 20 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.2250 -2.5370 -0.5310 C.3 1 UNK -0.0297 2 C1 1.8030 2.1300 -1.7460 C.3 1 UNK -0.0652 3 C2 1.9920 -3.0480 -1.3090 C.3 1 UNK -0.0629 4 C3 2.6690 1.3180 -0.7640 C.3 1 UNK -0.0536 5 C4 2.8670 -0.1200 -1.2790 C.3 1 UNK -0.0271 6 O 1.9700 -0.9440 0.8440 O.3 1 UNK -0.3918 7 C5 3.0560 -1.0710 -0.0800 C.3 1 UNK 0.0550 8 H 4.0857 -2.6072 -1.1627 H 1 UNK 0.0287 9 H1 3.3377 -3.1416 0.3446 H 1 UNK 0.0287 10 H2 1.6767 3.1245 -1.3719 H 1 UNK 0.0230 11 H3 0.8457 1.6629 -1.8476 H 1 UNK 0.0230 12 H4 2.2851 2.1666 -2.7005 H 1 UNK 0.0230 13 H5 1.8574 -2.4580 -2.1914 H 1 UNK 0.0231 14 H6 1.1222 -2.9687 -0.6909 H 1 UNK 0.0231 15 H7 2.1424 -4.0712 -1.5835 H 1 UNK 0.0231 16 H8 2.1844 1.2867 0.1895 H 1 UNK 0.0263 17 H9 3.6260 1.7886 -0.6769 H 1 UNK 0.0263 18 H10 3.7334 -0.1588 -1.9057 H 1 UNK 0.0290 19 H11 2.0077 -0.4200 -1.8416 H 1 UNK 0.0290 20 H12 1.8818 -0.0165 1.1138 H 1 UNK 0.2098 21 H13 3.9594 -0.7847 0.4168 H 1 UNK 0.0593 @BOND 1 2 4 1 2 3 1 1 3 5 4 1 4 5 7 1 5 1 7 1 6 7 6 1 7 1 8 1 8 1 9 1 9 2 10 1 10 2 11 1 11 2 12 1 12 3 13 1 13 3 14 1 14 3 15 1 15 4 16 1 16 4 17 1 17 5 18 1 18 5 19 1 19 6 20 1 20 7 21 1 @MOLECULE FDBF01158 25 24 0 0 0 SMALL GASTEIGER @ATOM 1 C 5.7970 2.7000 0.8410 C.3 1 UNK 0.0122 2 C1 3.2250 -2.5370 -0.5310 C.3 1 UNK -0.0389 3 C2 1.8030 2.1300 -1.7460 C.3 1 UNK -0.0465 4 C3 2.6690 1.3180 -0.7640 C.3 1 UNK 0.0226 5 C4 2.8670 -0.1200 -1.2790 C.3 1 UNK -0.0089 6 O 1.9700 -0.9440 0.8440 O.3 1 UNK -0.3920 7 C5 3.0560 -1.0710 -0.0800 C.3 1 UNK 0.0541 8 O1 4.2010 1.1110 1.5120 O.2 1 UNK -0.2761 9 C6 4.5680 1.8650 0.6240 C.2 1 UNK 0.2101 10 N 3.9300 2.0060 -0.5530 N.am 1 UNK -0.3129 11 H 5.9785 3.2997 -0.0264 H 1 UNK 0.0322 12 H1 6.6369 2.0601 1.0143 H 1 UNK 0.0322 13 H2 5.6514 3.3352 1.6897 H 1 UNK 0.0322 14 H3 4.0409 -2.6065 -1.2197 H 1 UNK 0.0254 15 H4 2.3266 -2.8693 -1.0077 H 1 UNK 0.0254 16 H5 3.4247 -3.1517 0.3217 H 1 UNK 0.0254 17 H6 0.8729 1.6248 -1.9031 H 1 UNK 0.0247 18 H7 2.3179 2.2276 -2.6789 H 1 UNK 0.0247 19 H8 1.6167 3.1015 -1.3380 H 1 UNK 0.0247 20 H9 2.1719 1.2411 0.1804 H 1 UNK 0.0496 21 H10 3.7334 -0.1588 -1.9057 H 1 UNK 0.0308 22 H11 2.0077 -0.4200 -1.8416 H 1 UNK 0.0308 23 H12 1.8818 -0.0165 1.1138 H 1 UNK 0.2098 24 H13 3.9594 -0.7847 0.4168 H 1 UNK 0.0591 25 H14 4.3143 2.5695 -1.2630 H 1 UNK 0.1489 @BOND 1 3 4 1 2 5 4 1 3 5 7 1 4 4 10 1 5 10 9 am 6 2 7 1 7 7 6 1 8 9 1 1 9 9 8 2 10 1 11 1 11 1 12 1 12 1 13 1 13 2 14 1 14 2 15 1 15 2 16 1 16 3 17 1 17 3 18 1 18 3 19 1 19 4 20 1 20 5 21 1 21 5 22 1 22 6 23 1 23 7 24 1 24 10 25 1 @MOLECULE FDBF01159 18 18 0 0 0 SMALL GASTEIGER @ATOM 1 O -3.2230 1.2590 -0.4870 O.3 1 UNK -0.4260 2 C -3.0720 2.0190 0.6840 C.2 1 UNK 0.3092 3 O1 -2.9020 1.5720 1.8110 O.2 1 UNK -0.2507 4 C1 -1.9460 -0.7670 -0.3520 C.ar 1 UNK -0.0192 5 C2 -3.1630 -0.0870 -0.2870 C.ar 1 UNK 0.1316 6 C3 -4.3390 -0.7860 -0.0140 C.ar 1 UNK -0.0192 7 C4 -4.2980 -2.1650 0.1930 C.ar 1 UNK -0.0583 8 C5 -3.0820 -2.8450 0.1280 C.ar 1 UNK -0.0615 9 C6 -1.9060 -2.1460 -0.1450 C.ar 1 UNK -0.0583 10 C7 -3.1530 3.4810 0.3600 C.3 1 UNK 0.0336 11 H -1.0759 -0.2498 -0.5531 H 1 UNK 0.0654 12 H1 -5.2389 -0.2832 0.0348 H 1 UNK 0.0654 13 H2 -5.1680 -2.6823 0.3944 H 1 UNK 0.0619 14 H3 -3.0522 -3.8650 0.2818 H 1 UNK 0.0618 15 H4 -1.0063 -2.6491 -0.1938 H 1 UNK 0.0619 16 H5 -3.3046 3.6053 -0.6919 H 1 UNK 0.0342 17 H6 -2.2413 3.9612 0.6482 H 1 UNK 0.0342 18 H7 -3.9709 3.9196 0.8925 H 1 UNK 0.0342 @BOND 1 1 5 1 2 1 2 1 3 2 3 2 4 2 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 4 11 1 12 6 12 1 13 7 13 1 14 8 14 1 15 9 15 1 16 10 16 1 17 10 17 1 18 10 18 1 @MOLECULE FDBF01160 21 21 0 0 0 SMALL GASTEIGER @ATOM 1 C -13.4190 -1.4450 -0.4860 C.3 1 UNK 0.1567 2 O -13.5920 -0.6020 -1.6330 O.3 1 UNK -0.3461 3 C1 -14.8280 0.1200 -1.5460 C.3 1 UNK 0.0847 4 C2 -14.9330 1.0730 -2.7510 C.3 1 UNK -0.0362 5 C3 -16.0260 -0.8530 -1.5470 C.3 1 UNK 0.0813 6 O1 -17.2450 -0.1100 -1.4650 O.3 1 UNK -0.3892 7 C4 -15.8940 -1.8350 -0.3620 C.3 1 UNK -0.0199 8 C5 -14.5190 -2.5230 -0.4550 C.3 1 UNK 0.0006 9 O2 -12.1400 -2.0870 -0.5340 O.3 1 UNK -0.3670 10 H -13.4823 -0.8391 0.3936 H 1 UNK 0.0907 11 H1 -14.8469 0.6774 -0.6328 H 1 UNK 0.0620 12 H2 -14.9131 0.5051 -3.6576 H 1 UNK 0.0255 13 H3 -14.1086 1.7551 -2.7392 H 1 UNK 0.0255 14 H4 -15.8502 1.6210 -2.6934 H 1 UNK 0.0255 15 H5 -16.0361 -1.4190 -2.4550 H 1 UNK 0.0619 16 H6 -17.2524 0.4098 -0.6461 H 1 UNK 0.2099 17 H7 -16.6703 -2.5696 -0.4127 H 1 UNK 0.0292 18 H8 -15.9805 -1.3078 0.5651 H 1 UNK 0.0292 19 H9 -14.3766 -3.1563 0.3956 H 1 UNK 0.0315 20 H10 -14.4705 -3.1143 -1.3455 H 1 UNK 0.0315 21 H11 -12.0835 -2.6360 -1.3317 H 1 UNK 0.2125 @BOND 1 4 3 1 2 2 3 1 3 2 1 1 4 5 3 1 5 5 6 1 6 5 7 1 7 9 1 1 8 1 8 1 9 8 7 1 10 1 10 1 11 3 11 1 12 4 12 1 13 4 13 1 14 4 14 1 15 5 15 1 16 6 16 1 17 7 17 1 18 7 18 1 19 8 19 1 20 8 20 1 21 9 21 1 @MOLECULE FDBF01161 20 20 0 0 0 SMALL GASTEIGER @ATOM 1 C -13.4190 -1.4450 -0.4860 C.3 1 UNK 0.0482 2 O -13.5920 -0.6020 -1.6330 O.3 1 UNK -0.3743 3 C1 -14.8280 0.1200 -1.5460 C.3 1 UNK 0.0817 4 C2 -14.9330 1.0730 -2.7510 C.3 1 UNK -0.0363 5 C3 -16.0260 -0.8530 -1.5470 C.3 1 UNK 0.0811 6 O1 -17.2450 -0.1100 -1.4650 O.3 1 UNK -0.3892 7 C4 -15.8940 -1.8350 -0.3620 C.3 1 UNK -0.0224 8 C5 -14.5190 -2.5230 -0.4550 C.3 1 UNK -0.0270 9 H -13.4790 -0.8516 0.4024 H 1 UNK 0.0560 10 H1 -12.4620 -1.9206 -0.5402 H 1 UNK 0.0560 11 H2 -14.8469 0.6774 -0.6328 H 1 UNK 0.0619 12 H3 -14.9131 0.5051 -3.6576 H 1 UNK 0.0255 13 H4 -14.1086 1.7551 -2.7392 H 1 UNK 0.0255 14 H5 -15.8502 1.6210 -2.6934 H 1 UNK 0.0255 15 H6 -16.0361 -1.4190 -2.4550 H 1 UNK 0.0619 16 H7 -17.2524 0.4098 -0.6461 H 1 UNK 0.2099 17 H8 -16.6703 -2.5696 -0.4127 H 1 UNK 0.0292 18 H9 -15.9805 -1.3078 0.5651 H 1 UNK 0.0292 19 H10 -14.3766 -3.1563 0.3956 H 1 UNK 0.0288 20 H11 -14.4705 -3.1143 -1.3455 H 1 UNK 0.0288 @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 1 9 1 10 1 10 1 11 3 11 1 12 4 12 1 13 4 13 1 14 4 14 1 15 5 15 1 16 6 16 1 17 7 17 1 18 7 18 1 19 8 19 1 20 8 20 1 @MOLECULE FDBF01164 23 22 0 0 0 SMALL GASTEIGER @ATOM 1 C 10.9520 -3.2750 -0.4510 C.3 1 UNK -0.0103 2 C1 11.2640 -1.7680 -0.3550 C.3 1 UNK -0.0419 3 C2 11.9170 -1.4670 1.0060 C.3 1 UNK -0.0625 4 C3 12.2230 -1.3550 -1.4880 C.3 1 UNK -0.0625 5 C4 10.1860 -3.5840 -1.7530 C.3 1 UNK -0.0337 6 N 9.9210 -5.0270 -1.8490 N.4 1 UNK 0.2248 7 C5 11.1510 -5.7400 -2.2240 C.3 1 UNK -0.0449 8 H 11.8691 -3.8261 -0.4424 H 1 UNK 0.0319 9 H1 10.3452 -3.5575 0.3838 H 1 UNK 0.0319 10 H2 10.3534 -1.2139 -0.4484 H 1 UNK 0.0297 11 H3 12.8270 -2.0227 1.0957 H 1 UNK 0.0232 12 H4 11.2483 -1.7484 1.7925 H 1 UNK 0.0232 13 H5 12.1296 -0.4207 1.0760 H 1 UNK 0.0232 14 H6 13.1363 -1.9056 -1.4007 H 1 UNK 0.0232 15 H7 12.4297 -0.3076 -1.4163 H 1 UNK 0.0232 16 H8 11.7690 -1.5650 -2.4339 H 1 UNK 0.0232 17 H9 9.2575 -3.0523 -1.7527 H 1 UNK 0.0814 18 H10 10.7782 -3.2788 -2.5903 H 1 UNK 0.0814 19 H11 9.5929 -5.3710 -0.9466 H 1 UNK 0.2011 20 H12 9.2090 -5.1902 -2.5609 H 1 UNK 0.2011 21 H13 11.9015 -5.5720 -1.4801 H 1 UNK 0.0777 22 H14 11.4986 -5.3787 -3.1693 H 1 UNK 0.0777 23 H15 10.9480 -6.7881 -2.2955 H 1 UNK 0.0777 @BOND 1 7 6 1 2 6 5 1 3 5 1 1 4 4 2 1 5 1 2 1 6 2 3 1 7 1 8 1 8 1 9 1 9 2 10 1 10 3 11 1 11 3 12 1 12 3 13 1 13 4 14 1 14 4 15 1 15 4 16 1 16 5 17 1 17 5 18 1 18 6 19 1 19 6 20 1 20 7 21 1 21 7 22 1 22 7 23 1 @MOLECULE FDBF01166 34 35 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.9250 -1.2660 0.9920 C.3 1 UNK -0.0157 2 N -3.9450 -0.2090 0.8620 N.4 1 UNK 0.2435 3 C1 -4.0040 0.0290 -0.5920 C.3 1 UNK -0.0157 4 C2 -3.9900 -1.3900 -1.1980 C.3 1 UNK -0.0044 5 C3 -3.2710 -2.2530 -0.1430 C.3 1 UNK -0.0044 6 C4 -2.7210 0.7670 -1.0380 C.3 1 UNK 0.0278 7 C5 -1.4620 -0.0700 -0.7200 C.3 1 UNK 0.1133 8 C6 -1.5310 -0.6620 0.7080 C.3 1 UNK 0.0278 9 C7 -5.2450 -0.7010 1.3460 C.3 1 UNK -0.0410 10 C8 -3.6260 1.0040 1.6350 C.3 1 UNK -0.0410 11 O -0.3000 0.7580 -0.8900 O.3 1 UNK -0.4611 12 C9 0.8470 0.0720 -0.8180 C.2 1 UNK 0.3042 13 O1 0.9060 -1.1330 -0.6250 O.2 1 UNK -0.2512 14 C10 2.0900 0.9030 -1.0040 C.3 1 UNK 0.0332 15 H -2.9116 -1.7169 1.9623 H 1 UNK 0.0853 16 H1 -4.8521 0.6114 -0.8861 H 1 UNK 0.0853 17 H2 -3.4542 -1.4005 -2.1241 H 1 UNK 0.0322 18 H3 -4.9741 -1.7493 -1.4155 H 1 UNK 0.0322 19 H4 -2.3821 -2.6869 -0.5511 H 1 UNK 0.0322 20 H5 -3.8751 -3.0683 0.1965 H 1 UNK 0.0322 21 H6 -2.7671 0.9429 -2.0924 H 1 UNK 0.0356 22 H7 -2.6580 1.6932 -0.5059 H 1 UNK 0.0356 23 H8 -1.4047 -0.8986 -1.3946 H 1 UNK 0.0738 24 H9 -1.3349 0.1140 1.4181 H 1 UNK 0.0356 25 H10 -0.8002 -1.4393 0.7898 H 1 UNK 0.0356 26 H11 -5.5145 -1.5855 0.8075 H 1 UNK 0.0778 27 H12 -5.9905 0.0510 1.1927 H 1 UNK 0.0778 28 H13 -5.1750 -0.9262 2.3897 H 1 UNK 0.0778 29 H14 -2.6837 1.3950 1.3123 H 1 UNK 0.0778 30 H15 -3.5735 0.7603 2.6756 H 1 UNK 0.0778 31 H16 -4.3891 1.7376 1.4785 H 1 UNK 0.0778 32 H17 1.8156 1.9256 -1.1585 H 1 UNK 0.0342 33 H18 2.6331 0.5470 -1.8544 H 1 UNK 0.0342 34 H19 2.7041 0.8265 -0.1311 H 1 UNK 0.0342 @BOND 1 4 3 1 2 4 5 1 3 6 7 1 4 6 3 1 5 14 12 1 6 11 12 1 7 11 7 1 8 12 13 2 9 7 8 1 10 3 2 1 11 5 1 1 12 8 1 1 13 2 1 1 14 2 9 1 15 2 10 1 16 1 15 1 17 3 16 1 18 4 17 1 19 4 18 1 20 5 19 1 21 5 20 1 22 6 21 1 23 6 22 1 24 7 23 1 25 8 24 1 26 8 25 1 27 9 26 1 28 9 27 1 29 9 28 1 30 10 29 1 31 10 30 1 32 10 31 1 33 14 32 1 34 14 33 1 35 14 34 1 @MOLECULE FDBF01167 37 38 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.9250 -1.2660 0.9920 C.3 1 UNK -0.0157 2 N -3.9450 -0.2090 0.8620 N.4 1 UNK 0.2435 3 C1 -4.0040 0.0290 -0.5920 C.3 1 UNK -0.0157 4 C2 -3.9900 -1.3900 -1.1980 C.3 1 UNK -0.0044 5 C3 -3.2710 -2.2530 -0.1430 C.3 1 UNK -0.0044 6 C4 -2.7210 0.7670 -1.0380 C.3 1 UNK 0.0278 7 C5 -1.4620 -0.0700 -0.7200 C.3 1 UNK 0.1133 8 C6 -1.5310 -0.6620 0.7080 C.3 1 UNK 0.0278 9 C7 -5.2450 -0.7010 1.3460 C.3 1 UNK -0.0410 10 C8 -3.6260 1.0040 1.6350 C.3 1 UNK -0.0410 11 O -0.3000 0.7580 -0.8900 O.3 1 UNK -0.4609 12 C9 0.8470 0.0720 -0.8180 C.2 1 UNK 0.3071 13 O1 0.9060 -1.1330 -0.6250 O.2 1 UNK -0.2509 14 C10 2.0900 0.9030 -1.0040 C.3 1 UNK 0.0421 15 C11 2.1550 2.0700 0.0030 C.3 1 UNK -0.0552 16 H -2.9116 -1.7169 1.9623 H 1 UNK 0.0853 17 H1 -4.8521 0.6114 -0.8861 H 1 UNK 0.0853 18 H2 -3.4542 -1.4005 -2.1241 H 1 UNK 0.0322 19 H3 -4.9741 -1.7493 -1.4155 H 1 UNK 0.0322 20 H4 -2.3821 -2.6869 -0.5511 H 1 UNK 0.0322 21 H5 -3.8751 -3.0683 0.1965 H 1 UNK 0.0322 22 H6 -2.7671 0.9429 -2.0924 H 1 UNK 0.0356 23 H7 -2.6580 1.6932 -0.5059 H 1 UNK 0.0356 24 H8 -1.4047 -0.8986 -1.3946 H 1 UNK 0.0738 25 H9 -1.3349 0.1140 1.4181 H 1 UNK 0.0356 26 H10 -0.8002 -1.4393 0.7898 H 1 UNK 0.0356 27 H11 -5.5145 -1.5855 0.8075 H 1 UNK 0.0778 28 H12 -5.9905 0.0510 1.1927 H 1 UNK 0.0778 29 H13 -5.1750 -0.9262 2.3897 H 1 UNK 0.0778 30 H14 -2.6837 1.3950 1.3123 H 1 UNK 0.0778 31 H15 -3.5735 0.7603 2.6756 H 1 UNK 0.0778 32 H16 -4.3891 1.7376 1.4785 H 1 UNK 0.0778 33 H17 2.0947 1.3017 -1.9969 H 1 UNK 0.0375 34 H18 2.9390 0.2732 -0.8384 H 1 UNK 0.0375 35 H19 1.3140 2.7150 -0.1438 H 1 UNK 0.0235 36 H20 3.0588 2.6222 -0.1489 H 1 UNK 0.0235 37 H21 2.1373 1.6821 1.0001 H 1 UNK 0.0235 @BOND 1 4 3 1 2 4 5 1 3 6 7 1 4 6 3 1 5 14 12 1 6 14 15 1 7 11 12 1 8 11 7 1 9 12 13 2 10 7 8 1 11 3 2 1 12 5 1 1 13 8 1 1 14 2 1 1 15 2 9 1 16 2 10 1 17 1 16 1 18 3 17 1 19 4 18 1 20 4 19 1 21 5 20 1 22 5 21 1 23 6 22 1 24 6 23 1 25 7 24 1 26 8 25 1 27 8 26 1 28 9 27 1 29 9 28 1 30 9 29 1 31 10 30 1 32 10 31 1 33 10 32 1 34 14 33 1 35 14 34 1 36 15 35 1 37 15 36 1 38 15 37 1 @MOLECULE FDBF01168 40 41 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.9250 -1.2660 0.9920 C.3 1 UNK -0.0157 2 N -3.9450 -0.2090 0.8620 N.4 1 UNK 0.2435 3 C1 -4.0040 0.0290 -0.5920 C.3 1 UNK -0.0157 4 C2 -3.9900 -1.3900 -1.1980 C.3 1 UNK -0.0044 5 C3 -3.2710 -2.2530 -0.1430 C.3 1 UNK -0.0044 6 C4 -2.7210 0.7670 -1.0380 C.3 1 UNK 0.0278 7 C5 -1.4620 -0.0700 -0.7200 C.3 1 UNK 0.1133 8 C6 -1.5310 -0.6620 0.7080 C.3 1 UNK 0.0278 9 C7 -5.2450 -0.7010 1.3460 C.3 1 UNK -0.0410 10 C8 -3.6260 1.0040 1.6350 C.3 1 UNK -0.0410 11 O -0.3000 0.7580 -0.8900 O.3 1 UNK -0.4607 12 C9 0.8470 0.0720 -0.8180 C.2 1 UNK 0.3099 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 0.0508 15 C11 2.1550 2.0700 0.0030 C.3 1 UNK -0.0525 16 C12 3.3770 0.0570 -0.9140 C.3 1 UNK -0.0525 17 H -2.9116 -1.7169 1.9623 H 1 UNK 0.0853 18 H1 -4.8521 0.6114 -0.8861 H 1 UNK 0.0853 19 H2 -3.4542 -1.4005 -2.1241 H 1 UNK 0.0322 20 H3 -4.9741 -1.7493 -1.4155 H 1 UNK 0.0322 21 H4 -2.3821 -2.6869 -0.5511 H 1 UNK 0.0322 22 H5 -3.8751 -3.0683 0.1965 H 1 UNK 0.0322 23 H6 -2.7671 0.9429 -2.0924 H 1 UNK 0.0356 24 H7 -2.6580 1.6932 -0.5059 H 1 UNK 0.0356 25 H8 -1.4047 -0.8986 -1.3946 H 1 UNK 0.0738 26 H9 -1.3349 0.1140 1.4181 H 1 UNK 0.0356 27 H10 -0.8002 -1.4393 0.7898 H 1 UNK 0.0356 28 H11 -5.5145 -1.5855 0.8075 H 1 UNK 0.0778 29 H12 -5.9905 0.0510 1.1927 H 1 UNK 0.0778 30 H13 -5.1750 -0.9262 2.3897 H 1 UNK 0.0778 31 H14 -2.6837 1.3950 1.3123 H 1 UNK 0.0778 32 H15 -3.5735 0.7603 2.6756 H 1 UNK 0.0778 33 H16 -4.3891 1.7376 1.4785 H 1 UNK 0.0778 34 H17 2.0292 1.3096 -1.9919 H 1 UNK 0.0408 35 H18 2.2163 1.6800 0.9975 H 1 UNK 0.0237 36 H19 1.2750 2.6714 -0.0907 H 1 UNK 0.0237 37 H20 3.0189 2.6680 -0.1994 H 1 UNK 0.0237 38 H21 3.4608 -0.3616 0.0672 H 1 UNK 0.0237 39 H22 4.2262 0.6775 -1.1108 H 1 UNK 0.0237 40 H23 3.3366 -0.7317 -1.6360 H 1 UNK 0.0237 @BOND 1 4 3 1 2 4 5 1 3 6 7 1 4 6 3 1 5 14 16 1 6 14 12 1 7 14 15 1 8 11 12 1 9 11 7 1 10 12 13 2 11 7 8 1 12 3 2 1 13 5 1 1 14 8 1 1 15 2 1 1 16 2 9 1 17 2 10 1 18 1 17 1 19 3 18 1 20 4 19 1 21 4 20 1 22 5 21 1 23 5 22 1 24 6 23 1 25 6 24 1 26 7 25 1 27 8 26 1 28 8 27 1 29 9 28 1 30 9 29 1 31 9 30 1 32 10 31 1 33 10 32 1 34 10 33 1 35 14 34 1 36 15 35 1 37 15 36 1 38 15 37 1 39 16 38 1 40 16 39 1 41 16 40 1 @MOLECULE FDBF01169 28 29 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.9250 -1.2660 0.9920 C.3 1 UNK -0.0191 2 N -3.9450 -0.2090 0.8620 N.4 1 UNK 0.2433 3 C1 -4.0040 0.0290 -0.5920 C.3 1 UNK -0.0191 4 C2 -3.9900 -1.3900 -1.1980 C.3 1 UNK -0.0045 5 C3 -3.2710 -2.2530 -0.1430 C.3 1 UNK -0.0045 6 C4 -2.7210 0.7670 -1.0380 C.3 1 UNK -0.0094 7 C5 -1.4620 -0.0700 -0.7200 C.3 1 UNK -0.0429 8 C6 -1.5310 -0.6620 0.7080 C.3 1 UNK -0.0094 9 C7 -5.2450 -0.7010 1.3460 C.3 1 UNK -0.0410 10 C8 -3.6260 1.0040 1.6350 C.3 1 UNK -0.0410 11 H -2.9116 -1.7169 1.9623 H 1 UNK 0.0852 12 H1 -4.8521 0.6114 -0.8861 H 1 UNK 0.0852 13 H2 -3.4542 -1.4005 -2.1241 H 1 UNK 0.0322 14 H3 -4.9741 -1.7493 -1.4155 H 1 UNK 0.0322 15 H4 -3.9154 -3.0291 0.2139 H 1 UNK 0.0322 16 H5 -2.4038 -2.7399 -0.5376 H 1 UNK 0.0322 17 H6 -2.6585 1.7027 -0.5227 H 1 UNK 0.0320 18 H7 -2.7680 0.9238 -2.0954 H 1 UNK 0.0320 19 H8 -0.5977 0.5561 -0.7971 H 1 UNK 0.0269 20 H9 -1.4058 -0.8775 -1.4197 H 1 UNK 0.0269 21 H10 -0.7913 -1.4291 0.8046 H 1 UNK 0.0320 22 H11 -1.3510 0.1240 1.4113 H 1 UNK 0.0320 23 H12 -5.5145 -1.5855 0.8075 H 1 UNK 0.0778 24 H13 -5.9905 0.0510 1.1927 H 1 UNK 0.0778 25 H14 -5.1750 -0.9262 2.3897 H 1 UNK 0.0778 26 H15 -2.6837 1.3950 1.3123 H 1 UNK 0.0778 27 H16 -3.5735 0.7603 2.6756 H 1 UNK 0.0778 28 H17 -4.3891 1.7376 1.4785 H 1 UNK 0.0778 @BOND 1 1 2 1 2 1 5 1 3 1 8 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 8 1 12 1 11 1 13 3 12 1 14 4 13 1 15 4 14 1 16 5 15 1 17 5 16 1 18 6 17 1 19 6 18 1 20 7 19 1 21 7 20 1 22 8 21 1 23 8 22 1 24 9 23 1 25 9 24 1 26 9 25 1 27 10 26 1 28 10 27 1 29 10 28 1 @MOLECULE FDBF01170 19 20 0 0 0 SMALL GASTEIGER @ATOM 1 S -4.1700 -0.1300 -1.2040 S.3 1 UNK -0.1285 2 N 0.9630 1.0300 -0.7800 N.ar 1 UNK -0.3444 3 C -0.1980 0.3110 -0.6560 C.ar 1 UNK 0.0671 4 C1 0.1890 -0.8630 -0.0160 C.ar 1 UNK 0.0888 5 N1 1.5410 -0.8580 0.2400 N.ar 1 UNK -0.2359 6 C2 1.9730 0.2900 -0.2310 C.ar 1 UNK 0.0944 7 C3 -0.7810 -1.8390 0.2690 C.ar 1 UNK -0.0332 8 C4 -2.1080 -1.5910 -0.1040 C.ar 1 UNK -0.0462 9 C5 -2.4650 -0.4030 -0.7450 C.ar 1 UNK 0.0097 10 C6 -1.5130 0.5800 -1.0360 C.ar 1 UNK -0.0228 11 C7 -4.7580 0.6760 0.3010 C.3 1 UNK -0.0135 12 H 1.0531 1.9201 -1.1909 H 1 UNK 0.1668 13 H1 2.9576 0.5966 -0.1913 H 1 UNK 0.1027 14 H2 -0.5215 -2.7185 0.7424 H 1 UNK 0.0640 15 H3 -2.8330 -2.2971 0.0980 H 1 UNK 0.0629 16 H4 -1.7708 1.4606 -1.5084 H 1 UNK 0.0650 17 H5 -5.7953 0.9162 0.1950 H 1 UNK 0.0344 18 H6 -4.1992 1.5733 0.4667 H 1 UNK 0.0344 19 H7 -4.6280 0.0161 1.1332 H 1 UNK 0.0344 @BOND 1 1 9 1 2 1 11 1 3 10 9 ar 4 10 3 ar 5 2 3 ar 6 2 6 ar 7 9 8 ar 8 3 4 ar 9 6 5 ar 10 8 7 ar 11 4 5 ar 12 4 7 ar 13 2 12 1 14 6 13 1 15 7 14 1 16 8 15 1 17 10 16 1 18 11 17 1 19 11 18 1 20 11 19 1 @MOLECULE FDBF01171 34 35 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.3260 1.2860 -0.8600 C.3 1 UNK 0.0214 2 C1 0.3740 1.8410 -2.2690 C.3 1 UNK -0.0570 3 O 1.8400 2.5560 0.4530 O.2 1 UNK -0.2756 4 C2 1.6490 1.5120 -0.1720 C.2 1 UNK 0.2161 5 N 2.5840 0.4920 -0.2990 N.am 1 UNK -0.2899 6 C3 4.0060 0.6980 -0.0360 C.3 1 UNK 0.0295 7 C4 4.6050 -0.7020 -0.2000 C.3 1 UNK -0.0203 8 C5 3.8070 -1.2530 -1.3730 C.3 1 UNK -0.0245 9 C6 2.3890 -0.7650 -1.0360 C.3 1 UNK 0.0660 10 C7 6.1150 -0.6170 -0.3170 C.3 1 UNK -0.0485 11 C8 6.6720 0.0090 0.9710 C.3 1 UNK -0.0527 12 C9 5.9810 1.3280 1.3530 C.3 1 UNK -0.0514 13 C10 4.4450 1.2550 1.3140 C.3 1 UNK -0.0340 14 O1 1.5080 -2.9270 -0.7730 O.co2 1 UNK -0.5479 15 C11 1.6870 -1.7420 -0.1410 C.2 1 UNK 0.0622 16 O2 1.3260 -1.5100 1.0030 O.co2 1 UNK -0.5479 17 H 0.1216 0.2364 -0.8992 H 1 UNK 0.0356 18 H1 -0.4452 1.7853 -0.3116 H 1 UNK 0.0356 19 H2 1.1440 1.3447 -2.8218 H 1 UNK 0.0234 20 H3 0.5810 2.8901 -2.2322 H 1 UNK 0.0234 21 H4 -0.5692 1.6801 -2.7480 H 1 UNK 0.0234 22 H5 4.3345 1.4674 -0.7031 H 1 UNK 0.0503 23 H6 4.5160 -1.3786 0.6242 H 1 UNK 0.0319 24 H7 4.1489 -0.8483 -2.3027 H 1 UNK 0.0290 25 H8 3.8859 -2.3132 -1.4944 H 1 UNK 0.0290 26 H9 1.7982 -0.6502 -1.9207 H 1 UNK 0.0562 27 H10 6.3778 -0.0080 -1.1567 H 1 UNK 0.0269 28 H11 6.5265 -1.5949 -0.4558 H 1 UNK 0.0269 29 H12 7.7157 0.1999 0.8323 H 1 UNK 0.0265 30 H13 6.4917 -0.6853 1.7650 H 1 UNK 0.0265 31 H14 6.3006 2.0870 0.6699 H 1 UNK 0.0266 32 H15 6.2583 1.5452 2.3634 H 1 UNK 0.0266 33 H16 4.0968 0.6137 2.0966 H 1 UNK 0.0283 34 H17 4.0340 2.2334 1.4511 H 1 UNK 0.0283 @BOND 1 2 1 1 2 8 9 1 3 8 7 1 4 9 5 1 5 9 15 1 6 1 4 1 7 14 15 ar 8 10 7 1 9 10 11 1 10 5 4 am 11 5 6 1 12 7 6 1 13 4 3 2 14 15 16 ar 15 6 13 1 16 11 12 1 17 13 12 1 18 1 17 1 19 1 18 1 20 2 19 1 21 2 20 1 22 2 21 1 23 6 22 1 24 7 23 1 25 8 24 1 26 8 25 1 27 9 26 1 28 10 27 1 29 10 28 1 30 11 29 1 31 11 30 1 32 12 31 1 33 12 32 1 34 13 33 1 35 13 34 1 @MOLECULE FDBF01172 28 29 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 0.2033 3 N 2.5840 0.4920 -0.2990 N.am 1 UNK -0.2925 4 C1 4.0060 0.6980 -0.0360 C.3 1 UNK 0.0293 5 C2 4.6050 -0.7020 -0.2000 C.3 1 UNK -0.0203 6 C3 3.8070 -1.2530 -1.3730 C.3 1 UNK -0.0245 7 C4 2.3890 -0.7650 -1.0360 C.3 1 UNK 0.0658 8 C5 6.1150 -0.6170 -0.3170 C.3 1 UNK -0.0485 9 C6 6.6720 0.0090 0.9710 C.3 1 UNK -0.0527 10 C7 5.9810 1.3280 1.3530 C.3 1 UNK -0.0514 11 C8 4.4450 1.2550 1.3140 C.3 1 UNK -0.0340 12 O1 1.5080 -2.9270 -0.7730 O.co2 1 UNK -0.5479 13 C9 1.6870 -1.7420 -0.1410 C.2 1 UNK 0.0622 14 O2 1.3260 -1.5100 1.0030 O.co2 1 UNK -0.5479 15 H 0.7337 1.3865 -0.6319 H 1 UNK 0.1254 16 H1 4.3345 1.4674 -0.7031 H 1 UNK 0.0503 17 H2 4.5160 -1.3786 0.6242 H 1 UNK 0.0319 18 H3 3.8541 -2.3213 -1.4102 H 1 UNK 0.0290 19 H4 4.1621 -0.9334 -2.3304 H 1 UNK 0.0290 20 H5 1.7982 -0.6502 -1.9207 H 1 UNK 0.0562 21 H6 6.3778 -0.0080 -1.1567 H 1 UNK 0.0269 22 H7 6.5265 -1.5949 -0.4558 H 1 UNK 0.0269 23 H8 7.7157 0.1999 0.8323 H 1 UNK 0.0265 24 H9 6.4917 -0.6853 1.7650 H 1 UNK 0.0265 25 H10 6.3006 2.0870 0.6699 H 1 UNK 0.0266 26 H11 6.2583 1.5452 2.3634 H 1 UNK 0.0266 27 H12 4.0968 0.6137 2.0966 H 1 UNK 0.0283 28 H13 4.0340 2.2334 1.4511 H 1 UNK 0.0283 @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 6 1 8 5 8 1 9 6 7 1 10 7 13 1 11 8 9 1 12 9 10 1 13 10 11 1 14 12 13 ar 15 13 14 ar 16 2 15 1 17 4 16 1 18 5 17 1 19 6 18 1 20 6 19 1 21 7 20 1 22 8 21 1 23 8 22 1 24 9 23 1 25 9 24 1 26 10 25 1 27 10 26 1 28 11 27 1 29 11 28 1 @MOLECULE FDBF01173 21 22 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.3830 -1.6470 -0.7720 O.3 1 UNK -0.5064 2 O1 -4.2500 2.6840 -0.8590 O.2 1 UNK -0.2755 3 C -3.4220 1.8110 -0.5980 C.2 1 UNK 0.2175 4 N -3.6840 0.7580 0.2580 N.am 1 UNK -0.2851 5 C1 -2.7820 -0.2920 0.5050 C.ar 1 UNK 0.0400 6 C2 -1.6190 -0.4140 -0.2670 C.ar 1 UNK 0.0157 7 C3 -1.3930 0.5320 -1.4100 C.3 1 UNK -0.0142 8 C4 -1.9990 1.8960 -1.1130 C.3 1 UNK 0.0284 9 C5 -0.7440 -1.4780 -0.0240 C.ar 1 UNK 0.1218 10 C6 -1.0220 -2.3980 0.9880 C.ar 1 UNK -0.0198 11 C7 -2.1840 -2.2730 1.7490 C.ar 1 UNK -0.0565 12 C8 -3.0700 -1.2240 1.5050 C.ar 1 UNK -0.0400 13 H 0.5868 -1.0398 -1.4560 H 1 UNK 0.2921 14 H1 -4.5524 0.7422 0.7216 H 1 UNK 0.1548 15 H2 -0.3409 0.6433 -1.5700 H 1 UNK 0.0319 16 H3 -1.8633 0.1315 -2.2837 H 1 UNK 0.0319 17 H4 -1.9960 2.4741 -2.0134 H 1 UNK 0.0362 18 H5 -1.4070 2.3497 -0.3458 H 1 UNK 0.0362 19 H6 -0.3660 -3.1728 1.1737 H 1 UNK 0.0654 20 H7 -2.3885 -2.9576 2.4936 H 1 UNK 0.0619 21 H8 -3.9350 -1.1366 2.0610 H 1 UNK 0.0636 @BOND 1 7 8 1 2 7 6 1 3 8 3 1 4 2 3 2 5 1 9 1 6 3 4 am 7 6 9 ar 8 6 5 ar 9 9 10 ar 10 4 5 1 11 5 12 ar 12 10 11 ar 13 12 11 ar 14 1 13 1 15 4 14 1 16 7 15 1 17 7 16 1 18 8 17 1 19 8 18 1 20 10 19 1 21 11 20 1 22 12 21 1 @MOLECULE FDBF01174 24 25 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.4950 -2.2680 -0.1620 C.3 1 UNK 0.0788 2 O 0.3830 -1.6470 -0.7720 O.3 1 UNK -0.4948 3 O1 -4.2500 2.6840 -0.8590 O.2 1 UNK -0.2755 4 C1 -3.4220 1.8110 -0.5980 C.2 1 UNK 0.2175 5 N -3.6840 0.7580 0.2580 N.am 1 UNK -0.2851 6 C2 -2.7820 -0.2920 0.5050 C.ar 1 UNK 0.0401 7 C3 -1.6190 -0.4140 -0.2670 C.ar 1 UNK 0.0159 8 C4 -1.3930 0.5320 -1.4100 C.3 1 UNK -0.0142 9 C5 -1.9990 1.8960 -1.1130 C.3 1 UNK 0.0284 10 C6 -0.7440 -1.4780 -0.0240 C.ar 1 UNK 0.1250 11 C7 -1.0220 -2.3980 0.9880 C.ar 1 UNK -0.0196 12 C8 -2.1840 -2.2730 1.7490 C.ar 1 UNK -0.0565 13 C9 -3.0700 -1.2240 1.5050 C.ar 1 UNK -0.0400 14 H 2.2986 -2.3312 -0.8656 H 1 UNK 0.0660 15 H1 1.2229 -3.2521 0.1579 H 1 UNK 0.0660 16 H2 1.8060 -1.6912 0.6839 H 1 UNK 0.0660 17 H3 -4.5524 0.7422 0.7216 H 1 UNK 0.1548 18 H4 -0.3409 0.6433 -1.5700 H 1 UNK 0.0319 19 H5 -1.8633 0.1315 -2.2837 H 1 UNK 0.0319 20 H6 -1.9960 2.4741 -2.0134 H 1 UNK 0.0362 21 H7 -1.4070 2.3497 -0.3458 H 1 UNK 0.0362 22 H8 -0.3660 -3.1728 1.1737 H 1 UNK 0.0654 23 H9 -2.3885 -2.9576 2.4936 H 1 UNK 0.0619 24 H10 -3.9350 -1.1366 2.0610 H 1 UNK 0.0636 @BOND 1 8 9 1 2 8 7 1 3 9 4 1 4 3 4 2 5 2 1 1 6 2 10 1 7 4 5 am 8 7 10 ar 9 7 6 ar 10 10 11 ar 11 5 6 1 12 6 13 ar 13 11 12 ar 14 13 12 ar 15 1 14 1 16 1 15 1 17 1 16 1 18 5 17 1 19 8 18 1 20 8 19 1 21 9 20 1 22 9 21 1 23 11 22 1 24 12 23 1 25 13 24 1 @MOLECULE FDBF01176 28 29 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.7730 -1.7370 -0.8080 C.3 1 UNK 0.0783 2 O 2.7600 -2.0790 -2.1970 O.3 1 UNK -0.3917 3 C1 1.4950 -2.2680 -0.1620 C.3 1 UNK 0.1126 4 O1 0.3830 -1.6470 -0.7720 O.3 1 UNK -0.4894 5 O2 -4.2500 2.6840 -0.8590 O.2 1 UNK -0.2755 6 C2 -3.4220 1.8110 -0.5980 C.2 1 UNK 0.2175 7 N -3.6840 0.7580 0.2580 N.am 1 UNK -0.2851 8 C3 -2.7820 -0.2920 0.5050 C.ar 1 UNK 0.0401 9 C4 -1.6190 -0.4140 -0.2670 C.ar 1 UNK 0.0159 10 C5 -1.3930 0.5320 -1.4100 C.3 1 UNK -0.0142 11 C6 -1.9990 1.8960 -1.1130 C.3 1 UNK 0.0284 12 C7 -0.7440 -1.4780 -0.0240 C.ar 1 UNK 0.1255 13 C8 -1.0220 -2.3980 0.9880 C.ar 1 UNK -0.0195 14 C9 -2.1840 -2.2730 1.7490 C.ar 1 UNK -0.0565 15 C10 -3.0700 -1.2240 1.5050 C.ar 1 UNK -0.0400 16 H 2.8165 -0.6734 -0.6993 H 1 UNK 0.0591 17 H1 3.6288 -2.1699 -0.3336 H 1 UNK 0.0591 18 H2 1.9819 -1.6834 -2.6201 H 1 UNK 0.2095 19 H3 1.5019 -2.0449 0.8845 H 1 UNK 0.0720 20 H4 1.4356 -3.3283 -0.2930 H 1 UNK 0.0720 21 H5 -4.5524 0.7422 0.7216 H 1 UNK 0.1548 22 H6 -0.3409 0.6433 -1.5700 H 1 UNK 0.0319 23 H7 -1.8633 0.1315 -2.2837 H 1 UNK 0.0319 24 H8 -1.9960 2.4741 -2.0134 H 1 UNK 0.0362 25 H9 -1.4070 2.3497 -0.3458 H 1 UNK 0.0362 26 H10 -0.3660 -3.1728 1.1737 H 1 UNK 0.0654 27 H11 -2.3885 -2.9576 2.4936 H 1 UNK 0.0619 28 H12 -3.9350 -1.1366 2.0610 H 1 UNK 0.0636 @BOND 1 2 1 1 2 10 11 1 3 10 9 1 4 11 6 1 5 5 6 2 6 1 3 1 7 4 3 1 8 4 12 1 9 6 7 am 10 9 12 ar 11 9 8 ar 12 12 13 ar 13 7 8 1 14 8 15 ar 15 13 14 ar 16 15 14 ar 17 1 16 1 18 1 17 1 19 2 18 1 20 3 19 1 21 3 20 1 22 7 21 1 23 10 22 1 24 10 23 1 25 11 24 1 26 11 25 1 27 13 26 1 28 14 27 1 29 15 28 1 @MOLECULE FDBF01177 27 26 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.9240 -0.2180 -0.6920 C.3 1 UNK -0.0068 2 C1 2.7730 -1.7370 -0.8080 C.3 1 UNK 0.0920 3 O 2.7600 -2.0790 -2.1970 O.3 1 UNK -0.3868 4 C2 1.4950 -2.2680 -0.1620 C.3 1 UNK -0.0339 5 N 3.0100 0.2180 0.6960 N.4 1 UNK 0.2326 6 C3 3.1630 1.6640 0.7780 C.3 1 UNK -0.0203 7 C4 3.2590 2.0620 2.2540 C.3 1 UNK -0.0193 8 C5 4.4480 2.0610 0.0420 C.3 1 UNK -0.0193 9 C6 1.9520 2.3420 0.1260 C.3 1 UNK -0.0193 10 H 2.0767 0.2492 -1.1489 H 1 UNK 0.0839 11 H1 3.8324 0.0622 -1.1832 H 1 UNK 0.0839 12 H2 3.5951 -2.1831 -0.2884 H 1 UNK 0.0644 13 H3 2.0012 -1.6548 -2.6273 H 1 UNK 0.2100 14 H4 0.6443 -1.8448 -0.6540 H 1 UNK 0.0256 15 H5 1.4796 -1.9975 0.8731 H 1 UNK 0.0256 16 H6 1.4658 -3.3338 -0.2526 H 1 UNK 0.0256 17 H7 3.8141 -0.2284 1.1371 H 1 UNK 0.2020 18 H8 2.1489 -0.0462 1.1745 H 1 UNK 0.2020 19 H9 3.3719 3.1233 2.3306 H 1 UNK 0.0287 20 H10 4.1045 1.5803 2.6990 H 1 UNK 0.0287 21 H11 2.3677 1.7604 2.7634 H 1 UNK 0.0287 22 H12 4.3711 1.7790 -0.9873 H 1 UNK 0.0287 23 H13 5.2829 1.5614 0.4873 H 1 UNK 0.0287 24 H14 4.5868 3.1196 0.1124 H 1 UNK 0.0287 25 H15 1.8952 2.0569 -0.9038 H 1 UNK 0.0287 26 H16 2.0572 3.4045 0.1967 H 1 UNK 0.0287 27 H17 1.0586 2.0377 0.6301 H 1 UNK 0.0287 @BOND 1 3 2 1 2 2 1 1 3 2 4 1 4 1 5 1 5 8 6 1 6 9 6 1 7 5 6 1 8 6 7 1 9 1 10 1 10 1 11 1 11 2 12 1 12 3 13 1 13 4 14 1 14 4 15 1 15 4 16 1 16 5 17 1 17 5 18 1 18 7 19 1 19 7 20 1 20 7 21 1 21 8 22 1 22 8 23 1 23 8 24 1 24 9 25 1 25 9 26 1 26 9 27 1 @MOLECULE FDBF01178 31 32 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.9240 -0.2180 -0.6920 C.3 1 UNK -0.0357 2 C1 2.7730 -1.7370 -0.8080 C.3 1 UNK 0.0864 3 O 2.7600 -2.0790 -2.1970 O.3 1 UNK -0.3887 4 C2 1.4950 -2.2680 -0.1620 C.3 1 UNK 0.1151 5 O1 0.3830 -1.6470 -0.7720 O.3 1 UNK -0.4891 6 O2 -4.2500 2.6840 -0.8590 O.2 1 UNK -0.2755 7 C3 -3.4220 1.8110 -0.5980 C.2 1 UNK 0.2175 8 N -3.6840 0.7580 0.2580 N.am 1 UNK -0.2851 9 C4 -2.7820 -0.2920 0.5050 C.ar 1 UNK 0.0401 10 C5 -1.6190 -0.4140 -0.2670 C.ar 1 UNK 0.0159 11 C6 -1.3930 0.5320 -1.4100 C.3 1 UNK -0.0142 12 C7 -1.9990 1.8960 -1.1130 C.3 1 UNK 0.0284 13 C8 -0.7440 -1.4780 -0.0240 C.ar 1 UNK 0.1256 14 C9 -1.0220 -2.3980 0.9880 C.ar 1 UNK -0.0195 15 C10 -2.1840 -2.2730 1.7490 C.ar 1 UNK -0.0565 16 C11 -3.0700 -1.2240 1.5050 C.ar 1 UNK -0.0400 17 H 3.8354 0.0868 -1.1625 H 1 UNK 0.0256 18 H1 2.9453 0.0605 0.3409 H 1 UNK 0.0256 19 H2 2.0968 0.2605 -1.1734 H 1 UNK 0.0256 20 H3 3.5951 -2.1831 -0.2884 H 1 UNK 0.0624 21 H4 2.0012 -1.6548 -2.6273 H 1 UNK 0.2099 22 H5 1.5019 -2.0449 0.8845 H 1 UNK 0.0722 23 H6 1.4356 -3.3283 -0.2930 H 1 UNK 0.0722 24 H7 -4.5524 0.7422 0.7216 H 1 UNK 0.1548 25 H8 -0.3409 0.6433 -1.5700 H 1 UNK 0.0319 26 H9 -1.8633 0.1315 -2.2837 H 1 UNK 0.0319 27 H10 -1.9960 2.4741 -2.0134 H 1 UNK 0.0362 28 H11 -1.4070 2.3497 -0.3458 H 1 UNK 0.0362 29 H12 -0.3660 -3.1728 1.1737 H 1 UNK 0.0654 30 H13 -2.3885 -2.9576 2.4936 H 1 UNK 0.0619 31 H14 -3.9350 -1.1366 2.0610 H 1 UNK 0.0636 @BOND 1 3 2 1 2 11 12 1 3 11 10 1 4 12 7 1 5 6 7 2 6 2 1 1 7 2 4 1 8 5 4 1 9 5 13 1 10 7 8 am 11 10 13 ar 12 10 9 ar 13 13 14 ar 14 8 9 1 15 9 16 ar 16 14 15 ar 17 16 15 ar 18 1 17 1 19 1 18 1 20 1 19 1 21 2 20 1 22 3 21 1 23 4 22 1 24 4 23 1 25 8 24 1 26 11 25 1 27 11 26 1 28 12 27 1 29 12 28 1 30 14 29 1 31 15 30 1 32 16 31 1 @MOLECULE FDBF01179 20 21 0 0 0 SMALL GASTEIGER @ATOM 1 O -4.2500 2.6840 -0.8590 O.2 1 UNK -0.2755 2 C -3.4220 1.8110 -0.5980 C.2 1 UNK 0.2175 3 N -3.6840 0.7580 0.2580 N.am 1 UNK -0.2852 4 C1 -2.7820 -0.2920 0.5050 C.ar 1 UNK 0.0366 5 C2 -1.6190 -0.4140 -0.2670 C.ar 1 UNK -0.0257 6 C3 -1.3930 0.5320 -1.4100 C.3 1 UNK -0.0177 7 C4 -1.9990 1.8960 -1.1130 C.3 1 UNK 0.0283 8 C5 -0.7440 -1.4780 -0.0240 C.ar 1 UNK -0.0568 9 C6 -1.0220 -2.3980 0.9880 C.ar 1 UNK -0.0614 10 C7 -2.1840 -2.2730 1.7490 C.ar 1 UNK -0.0600 11 C8 -3.0700 -1.2240 1.5050 C.ar 1 UNK -0.0402 12 H -4.5524 0.7422 0.7216 H 1 UNK 0.1548 13 H1 -1.8475 0.1311 -2.2918 H 1 UNK 0.0318 14 H2 -0.3392 0.6497 -1.5535 H 1 UNK 0.0318 15 H3 -1.3973 2.3831 -0.3744 H 1 UNK 0.0362 16 H4 -2.0229 2.4432 -2.0322 H 1 UNK 0.0362 17 H5 0.1095 -1.5830 -0.5946 H 1 UNK 0.0621 18 H6 -0.3660 -3.1728 1.1737 H 1 UNK 0.0618 19 H7 -2.3885 -2.9576 2.4936 H 1 UNK 0.0618 20 H8 -3.9350 -1.1366 2.0610 H 1 UNK 0.0636 @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 6 1 8 5 8 ar 9 6 7 1 10 8 9 ar 11 9 10 ar 12 10 11 ar 13 3 12 1 14 6 13 1 15 6 14 1 16 7 15 1 17 7 16 1 18 8 17 1 19 9 18 1 20 10 19 1 21 11 20 1 @MOLECULE FDBF01180 22 23 0 0 0 SMALL GASTEIGER @ATOM 1 Cl -4.7770 1.7920 0.7310 Cl 1 UNK -0.0835 2 C -3.2360 1.1000 0.3720 C.ar 1 UNK 0.0428 3 C1 -2.1050 1.9080 0.4990 C.ar 1 UNK -0.0217 4 C2 -0.8290 1.4070 0.2090 C.ar 1 UNK 0.0421 5 N 0.2860 2.2200 0.3220 N.pl3 1 UNK -0.3254 6 C3 1.5080 1.8270 -0.3580 C.3 1 UNK 0.0845 7 N1 1.7380 0.3730 -0.2360 N.am 1 UNK -0.2933 8 C4 0.6500 -0.5130 -0.3870 C.2 1 UNK 0.2472 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 0.0576 11 C6 -1.8380 -0.7440 -0.3080 C.ar 1 UNK -0.0465 12 C7 -3.1030 -0.2230 -0.0380 C.ar 1 UNK -0.0426 13 C8 1.4390 2.2770 -1.8210 C.3 1 UNK -0.0300 14 H -2.2098 2.8863 0.8103 H 1 UNK 0.0651 15 H1 0.2513 3.0484 0.8529 H 1 UNK 0.1478 16 H2 2.3444 2.3080 0.1047 H 1 UNK 0.0704 17 H3 2.6405 0.0258 -0.0513 H 1 UNK 0.1508 18 H4 -1.7374 -1.7280 -0.6022 H 1 UNK 0.0626 19 H5 -3.9397 -0.8181 -0.1422 H 1 UNK 0.0632 20 H6 0.6069 1.8051 -2.3004 H 1 UNK 0.0263 21 H7 2.3431 2.0007 -2.3222 H 1 UNK 0.0263 22 H8 1.3188 3.3394 -1.8621 H 1 UNK 0.0263 @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 6 1 8 6 7 1 9 6 13 1 10 7 8 am 11 8 9 2 12 8 10 1 13 10 11 ar 14 11 12 ar 15 3 14 1 16 5 15 1 17 6 16 1 18 7 17 1 19 11 18 1 20 12 19 1 21 13 20 1 22 13 21 1 23 13 22 1 @MOLECULE FDBF01181 21 22 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.7760 -1.4180 1.3390 O.2 1 UNK -0.5110 2 C 2.4470 0.1670 0.5700 C.ar 1 UNK -0.0367 3 C1 2.8700 -0.6270 -0.5220 C.ar 1 UNK -0.0399 4 C2 2.0500 -1.6770 -0.9670 C.3 1 UNK -0.0058 5 C3 0.8300 -1.9400 -0.3430 C.2 1 UNK -0.0421 6 C4 0.4140 -1.1590 0.7310 C.2 1 UNK 0.0948 7 C5 1.2160 -0.1130 1.1860 C.3 1 UNK 0.0298 8 C6 4.1010 -0.3470 -1.1380 C.ar 1 UNK -0.0580 9 C7 4.9030 0.7000 -0.6840 C.ar 1 UNK -0.0615 10 C8 4.4870 1.4800 0.3910 C.ar 1 UNK -0.0615 11 C9 3.2670 1.2170 1.0150 C.ar 1 UNK -0.0579 12 H -1.3151 -2.1208 1.0334 H 1 UNK 0.2916 13 H1 2.6313 -2.5721 -0.8917 H 1 UNK 0.0357 14 H2 1.7544 -1.3525 -1.9428 H 1 UNK 0.0357 15 H3 0.2357 -2.7143 -0.6782 H 1 UNK 0.0608 16 H4 0.6277 0.7777 1.1121 H 1 UNK 0.0392 17 H5 1.5069 -0.4424 2.1616 H 1 UNK 0.0392 18 H6 4.4154 -0.9222 -1.9351 H 1 UNK 0.0620 19 H7 5.8050 0.8963 -1.1453 H 1 UNK 0.0618 20 H8 5.0815 2.2537 0.7270 H 1 UNK 0.0618 21 H9 2.9642 1.7996 1.8112 H 1 UNK 0.0620 @BOND 1 8 9 ar 2 8 3 ar 3 4 3 1 4 4 5 1 5 9 10 ar 6 3 2 ar 7 5 6 2 8 10 11 ar 9 2 11 ar 10 2 7 1 11 6 7 1 12 6 1 1 13 1 12 1 14 4 13 1 15 4 14 1 16 5 15 1 17 7 16 1 18 7 17 1 19 8 18 1 20 9 19 1 21 10 20 1 22 11 21 1 @MOLECULE FDBF01182 24 24 0 0 0 SMALL GASTEIGER @ATOM 1 S -2.4760 -3.4230 1.2920 S.3 1 UNK -0.1593 2 C -1.9070 -1.9780 0.6610 C.3 1 UNK 0.0552 3 N -2.4290 -1.2540 -0.4240 N.pl3 1 UNK -0.3239 4 C1 -3.0140 -1.9530 -1.5750 C.3 1 UNK 0.0015 5 C2 -2.3540 0.1880 -0.4960 C.ar 1 UNK 0.0303 6 C3 -2.3570 0.8970 0.6770 C.ar 1 UNK -0.0377 7 C4 -2.2840 2.2880 0.6060 C.ar 1 UNK -0.0487 8 C5 -2.2110 2.9200 -0.6350 C.ar 1 UNK -0.0587 9 C6 -2.2100 2.1610 -1.8060 C.ar 1 UNK -0.0598 10 C7 -2.2830 0.7700 -1.7350 C.ar 1 UNK -0.0406 11 C8 -2.2850 3.0990 1.8570 C.3 1 UNK -0.0397 12 H -1.6954 -3.7985 2.3404 H 1 UNK 0.1032 13 H1 -1.9299 -1.2932 1.4828 H 1 UNK 0.0576 14 H2 -1.0086 -2.3378 0.2045 H 1 UNK 0.0576 15 H3 -3.3542 -1.2359 -2.2926 H 1 UNK 0.0428 16 H4 -3.8398 -2.5496 -1.2479 H 1 UNK 0.0428 17 H5 -2.2744 -2.5829 -2.0233 H 1 UNK 0.0428 18 H6 -2.4118 0.4148 1.5878 H 1 UNK 0.0639 19 H7 -2.1577 3.9493 -0.6874 H 1 UNK 0.0620 20 H8 -2.1553 2.6288 -2.7243 H 1 UNK 0.0618 21 H9 -2.2835 0.1947 -2.5918 H 1 UNK 0.0636 22 H10 -2.2239 4.1380 1.6086 H 1 UNK 0.0278 23 H11 -1.4439 2.8263 2.4595 H 1 UNK 0.0278 24 H12 -3.1879 2.9148 2.4007 H 1 UNK 0.0278 @BOND 1 9 10 ar 2 9 8 ar 3 10 5 ar 4 4 3 1 5 8 7 ar 6 5 3 1 7 5 6 ar 8 3 2 1 9 7 6 ar 10 7 11 1 11 2 1 1 12 1 12 1 13 2 13 1 14 2 14 1 15 4 15 1 16 4 16 1 17 4 17 1 18 6 18 1 19 8 19 1 20 9 20 1 21 10 21 1 22 11 22 1 23 11 23 1 24 11 24 1 @MOLECULE FDBF01183 23 23 0 0 0 SMALL GASTEIGER @ATOM 1 S -2.4760 -3.4230 1.2920 S.3 1 UNK -0.0845 2 C -1.9070 -1.9780 0.6610 C.2 1 UNK 0.2754 3 N -2.4290 -1.2540 -0.4240 N.am 1 UNK -0.2657 4 C1 -3.0140 -1.9530 -1.5750 C.3 1 UNK 0.0090 5 O -0.7760 -1.4180 1.3390 O.2 1 UNK -0.2627 6 C2 -2.3540 0.1880 -0.4960 C.ar 1 UNK 0.0370 7 C3 -2.3570 0.8970 0.6770 C.ar 1 UNK -0.0373 8 C4 -2.2840 2.2880 0.6060 C.ar 1 UNK -0.0487 9 C5 -2.2110 2.9200 -0.6350 C.ar 1 UNK -0.0587 10 C6 -2.2100 2.1610 -1.8060 C.ar 1 UNK -0.0598 11 C7 -2.2830 0.7700 -1.7350 C.ar 1 UNK -0.0402 12 C8 -2.2850 3.0990 1.8570 C.3 1 UNK -0.0397 13 H -3.5438 -3.8464 0.5639 H 1 UNK 0.1115 14 H1 -3.3542 -1.2359 -2.2926 H 1 UNK 0.0433 15 H2 -3.8398 -2.5496 -1.2479 H 1 UNK 0.0433 16 H3 -2.2744 -2.5829 -2.0233 H 1 UNK 0.0433 17 H4 -2.4118 0.4148 1.5878 H 1 UNK 0.0639 18 H5 -2.1577 3.9493 -0.6874 H 1 UNK 0.0620 19 H6 -2.1553 2.6288 -2.7243 H 1 UNK 0.0618 20 H7 -2.2835 0.1947 -2.5918 H 1 UNK 0.0636 21 H8 -2.2239 4.1380 1.6086 H 1 UNK 0.0278 22 H9 -1.4439 2.8263 2.4595 H 1 UNK 0.0278 23 H10 -3.1879 2.9148 2.4007 H 1 UNK 0.0278 @BOND 1 10 11 ar 2 10 9 ar 3 11 6 ar 4 4 3 1 5 9 8 ar 6 6 3 1 7 6 7 ar 8 3 2 am 9 8 7 ar 10 8 12 1 11 2 1 1 12 2 5 2 13 1 13 1 14 4 14 1 15 4 15 1 16 4 16 1 17 7 17 1 18 9 18 1 19 10 19 1 20 11 20 1 21 12 21 1 22 12 22 1 23 12 23 1 @MOLECULE FDBF01184 12 11 0 0 0 SMALL GASTEIGER @ATOM 1 S -2.4760 -3.4230 1.2920 S.3 1 UNK -0.1292 2 C -1.9070 -1.9780 0.6610 C.3 1 UNK 0.0106 3 N -2.4290 -1.2540 -0.4240 N.4 1 UNK 0.2321 4 C1 -3.0140 -1.9530 -1.5750 C.3 1 UNK -0.0441 5 H -1.6954 -3.7985 2.3404 H 1 UNK 0.1067 6 H1 -0.8909 -2.1786 0.3921 H 1 UNK 0.0934 7 H2 -2.1997 -1.3228 1.4547 H 1 UNK 0.0934 8 H3 -1.6669 -0.6813 -0.7867 H 1 UNK 0.2019 9 H4 -3.2313 -0.7751 -0.0149 H 1 UNK 0.2019 10 H5 -2.2492 -2.4982 -2.0876 H 1 UNK 0.0777 11 H6 -3.4508 -1.2390 -2.2416 H 1 UNK 0.0777 12 H7 -3.7684 -2.6312 -1.2347 H 1 UNK 0.0777 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 1 5 1 5 2 6 1 6 2 7 1 7 3 8 1 8 3 9 1 9 4 10 1 10 4 11 1 11 4 12 1 @MOLECULE FDBF01185 18 19 0 0 0 SMALL GASTEIGER @ATOM 1 N 2.9170 0.8910 0.0710 N.ar 1 UNK -0.3221 2 C 1.9590 1.8370 0.0440 C.ar 1 UNK 0.0492 3 C1 0.6100 1.5240 -0.2230 C.ar 1 UNK -0.0015 4 C2 0.2800 0.1830 -0.4640 C.ar 1 UNK -0.0475 5 C3 1.2640 -0.7940 -0.4380 C.ar 1 UNK 0.0034 6 C4 2.5560 -0.3910 -0.1670 C.ar 1 UNK 0.2492 7 C5 -0.3630 2.5370 -0.2420 C.ar 1 UNK -0.0526 8 C6 -0.0080 3.8600 0.0010 C.ar 1 UNK -0.0611 9 C7 1.3190 4.1760 0.2650 C.ar 1 UNK -0.0598 10 C8 2.2870 3.1680 0.2850 C.ar 1 UNK -0.0377 11 O 3.5520 -1.3310 -0.1340 O.2 1 UNK -0.2679 12 H 3.8545 1.1258 0.2588 H 1 UNK 0.1689 13 H1 -0.6987 -0.0781 -0.6615 H 1 UNK 0.0626 14 H2 1.0386 -1.7855 -0.6147 H 1 UNK 0.0672 15 H3 -1.3478 2.2982 -0.4375 H 1 UNK 0.0624 16 H4 -0.7254 4.6017 -0.0147 H 1 UNK 0.0618 17 H5 1.5899 5.1551 0.4463 H 1 UNK 0.0618 18 H6 3.2688 3.4166 0.4833 H 1 UNK 0.0638 @BOND 1 4 5 ar 2 4 3 ar 3 5 6 ar 4 7 3 ar 5 7 8 ar 6 3 2 ar 7 6 11 2 8 6 1 ar 9 8 9 ar 10 2 1 ar 11 2 10 ar 12 9 10 ar 13 1 12 1 14 4 13 1 15 5 14 1 16 7 15 1 17 8 16 1 18 9 17 1 19 10 18 1 @MOLECULE FDBF01186 21 22 0 0 0 SMALL GASTEIGER @ATOM 1 N 2.9170 0.8910 0.0710 N.ar 1 UNK -0.2549 2 C 1.9590 1.8370 0.0440 C.ar 1 UNK 0.0717 3 C1 0.6100 1.5240 -0.2230 C.ar 1 UNK 0.0125 4 C2 0.2800 0.1830 -0.4640 C.ar 1 UNK 0.0471 5 C3 1.2640 -0.7940 -0.4380 C.ar 1 UNK -0.0309 6 C4 2.5560 -0.3910 -0.1670 C.ar 1 UNK 0.0290 7 C5 -0.3630 2.5370 -0.2420 C.ar 1 UNK -0.0518 8 C6 -0.0080 3.8600 0.0010 C.ar 1 UNK -0.0611 9 C7 1.3190 4.1760 0.2650 C.ar 1 UNK -0.0597 10 C8 2.2870 3.1680 0.2850 C.ar 1 UNK -0.0357 11 O -1.6820 0.1780 -1.7480 O.2 1 UNK -0.2704 12 C9 -1.0840 -0.2520 -0.7500 C.2 1 UNK 0.2422 13 N1 -1.6490 -1.1760 0.1340 N.am 1 UNK -0.3253 14 H 1.0386 -1.7855 -0.6147 H 1 UNK 0.0640 15 H1 3.2930 -1.1130 -0.1445 H 1 UNK 0.0830 16 H2 -1.3478 2.2982 -0.4375 H 1 UNK 0.0624 17 H3 -0.7254 4.6017 -0.0147 H 1 UNK 0.0618 18 H4 1.5899 5.1551 0.4463 H 1 UNK 0.0618 19 H5 3.2688 3.4166 0.4833 H 1 UNK 0.0639 20 H6 -2.5663 -1.5015 -0.0140 H 1 UNK 0.1453 21 H7 -1.1296 -1.5012 0.9045 H 1 UNK 0.1453 @BOND 1 11 12 2 2 12 4 1 3 12 13 am 4 4 5 ar 5 4 3 ar 6 5 6 ar 7 7 3 ar 8 7 8 ar 9 3 2 ar 10 6 1 ar 11 8 9 ar 12 2 1 ar 13 2 10 ar 14 9 10 ar 15 5 14 1 16 6 15 1 17 7 16 1 18 8 17 1 19 9 18 1 20 10 19 1 21 13 20 1 22 13 21 1 @MOLECULE FDBF01187 21 22 0 0 0 SMALL GASTEIGER @ATOM 1 N 2.9170 0.8910 0.0710 N.ar 1 UNK -0.2129 2 C 1.9590 1.8370 0.0440 C.ar 1 UNK 0.0748 3 C1 0.6100 1.5240 -0.2230 C.ar 1 UNK 0.0006 4 C2 0.2800 0.1830 -0.4640 C.ar 1 UNK -0.0475 5 C3 1.2640 -0.7940 -0.4380 C.ar 1 UNK 0.0006 6 C4 2.5560 -0.3910 -0.1670 C.ar 1 UNK 0.2150 7 C5 -0.3630 2.5370 -0.2420 C.ar 1 UNK -0.0526 8 C6 -0.0080 3.8600 0.0010 C.ar 1 UNK -0.0611 9 C7 1.3190 4.1760 0.2650 C.ar 1 UNK -0.0597 10 C8 2.2870 3.1680 0.2850 C.ar 1 UNK -0.0356 11 O 3.5520 -1.3310 -0.1340 O.3 1 UNK -0.4796 12 C9 4.8650 -0.8620 0.1490 C.3 1 UNK 0.0804 13 H -0.6987 -0.0781 -0.6615 H 1 UNK 0.0626 14 H1 1.0386 -1.7855 -0.6147 H 1 UNK 0.0671 15 H2 -1.3478 2.2982 -0.4375 H 1 UNK 0.0624 16 H3 -0.7254 4.6017 -0.0147 H 1 UNK 0.0618 17 H4 1.5899 5.1551 0.4463 H 1 UNK 0.0618 18 H5 3.2688 3.4166 0.4833 H 1 UNK 0.0639 19 H6 5.5467 -1.6868 0.1462 H 1 UNK 0.0660 20 H7 4.8767 -0.3930 1.1107 H 1 UNK 0.0660 21 H8 5.1592 -0.1535 -0.5970 H 1 UNK 0.0660 @BOND 1 4 5 ar 2 4 3 ar 3 5 6 ar 4 7 3 ar 5 7 8 ar 6 3 2 ar 7 6 11 1 8 6 1 ar 9 11 12 1 10 8 9 ar 11 2 1 ar 12 2 10 ar 13 9 10 ar 14 4 13 1 15 5 14 1 16 7 15 1 17 8 16 1 18 9 17 1 19 10 18 1 20 12 19 1 21 12 20 1 22 12 21 1 @MOLECULE FDBF01188 24 25 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.9780 -1.7190 -0.0270 C.3 1 UNK 0.0004 2 N 2.9170 0.8910 0.0710 N.ar 1 UNK -0.2549 3 C1 1.9590 1.8370 0.0440 C.ar 1 UNK 0.0717 4 C2 0.6100 1.5240 -0.2230 C.ar 1 UNK 0.0125 5 C3 0.2800 0.1830 -0.4640 C.ar 1 UNK 0.0473 6 C4 1.2640 -0.7940 -0.4380 C.ar 1 UNK -0.0309 7 C5 2.5560 -0.3910 -0.1670 C.ar 1 UNK 0.0290 8 C6 -0.3630 2.5370 -0.2420 C.ar 1 UNK -0.0518 9 C7 -0.0080 3.8600 0.0010 C.ar 1 UNK -0.0611 10 C8 1.3190 4.1760 0.2650 C.ar 1 UNK -0.0597 11 C9 2.2870 3.1680 0.2850 C.ar 1 UNK -0.0357 12 O -1.6820 0.1780 -1.7480 O.2 1 UNK -0.2702 13 C10 -1.0840 -0.2520 -0.7500 C.2 1 UNK 0.2445 14 N1 -1.6490 -1.1760 0.1340 N.am 1 UNK -0.3144 15 H -3.1834 -2.4017 0.7709 H 1 UNK 0.0426 16 H1 -3.0418 -2.2342 -0.9626 H 1 UNK 0.0426 17 H2 -3.6931 -0.9232 -0.0085 H 1 UNK 0.0426 18 H3 1.0386 -1.7855 -0.6147 H 1 UNK 0.0640 19 H4 3.2930 -1.1130 -0.1445 H 1 UNK 0.0830 20 H5 -1.3478 2.2982 -0.4375 H 1 UNK 0.0624 21 H6 -0.7254 4.6017 -0.0147 H 1 UNK 0.0618 22 H7 1.5899 5.1551 0.4463 H 1 UNK 0.0618 23 H8 3.2688 3.4166 0.4833 H 1 UNK 0.0639 24 H9 -1.1139 -1.4717 0.9056 H 1 UNK 0.1487 @BOND 1 12 13 2 2 13 5 1 3 13 14 am 4 5 6 ar 5 5 4 ar 6 6 7 ar 7 8 4 ar 8 8 9 ar 9 4 3 ar 10 7 2 ar 11 1 14 1 12 9 10 ar 13 3 2 ar 14 3 11 ar 15 10 11 ar 16 1 15 1 17 1 16 1 18 1 17 1 19 6 18 1 20 7 19 1 21 8 20 1 22 9 21 1 23 10 22 1 24 11 23 1 25 14 24 1 @MOLECULE FDBF01189 27 28 0 0 0 SMALL GASTEIGER @ATOM 1 C -4.0130 -0.8620 0.6870 C.3 1 UNK -0.0495 2 C1 -2.9780 -1.7190 -0.0270 C.3 1 UNK 0.0091 3 N 2.9170 0.8910 0.0710 N.ar 1 UNK -0.2549 4 C2 1.9590 1.8370 0.0440 C.ar 1 UNK 0.0717 5 C3 0.6100 1.5240 -0.2230 C.ar 1 UNK 0.0125 6 C4 0.2800 0.1830 -0.4640 C.ar 1 UNK 0.0473 7 C5 1.2640 -0.7940 -0.4380 C.ar 1 UNK -0.0309 8 C6 2.5560 -0.3910 -0.1670 C.ar 1 UNK 0.0290 9 C7 -0.3630 2.5370 -0.2420 C.ar 1 UNK -0.0518 10 C8 -0.0080 3.8600 0.0010 C.ar 1 UNK -0.0611 11 C9 1.3190 4.1760 0.2650 C.ar 1 UNK -0.0597 12 C10 2.2870 3.1680 0.2850 C.ar 1 UNK -0.0357 13 O -1.6820 0.1780 -1.7480 O.2 1 UNK -0.2702 14 C11 -1.0840 -0.2520 -0.7500 C.2 1 UNK 0.2448 15 N1 -1.6490 -1.1760 0.1340 N.am 1 UNK -0.3116 16 H -4.9848 -1.2883 0.5501 H 1 UNK 0.0245 17 H1 -3.9974 0.1280 0.2814 H 1 UNK 0.0245 18 H2 -3.7845 -0.8231 1.7316 H 1 UNK 0.0245 19 H3 -3.0026 -2.7080 0.3806 H 1 UNK 0.0459 20 H4 -3.2132 -1.7350 -1.0707 H 1 UNK 0.0459 21 H5 1.0386 -1.7855 -0.6147 H 1 UNK 0.0640 22 H6 3.2930 -1.1130 -0.1445 H 1 UNK 0.0830 23 H7 -1.3478 2.2982 -0.4375 H 1 UNK 0.0624 24 H8 -0.7254 4.6017 -0.0147 H 1 UNK 0.0618 25 H9 1.5899 5.1551 0.4463 H 1 UNK 0.0618 26 H10 3.2688 3.4166 0.4833 H 1 UNK 0.0639 27 H11 -1.1139 -1.4717 0.9056 H 1 UNK 0.1490 @BOND 1 13 14 2 2 14 6 1 3 14 15 am 4 6 7 ar 5 6 5 ar 6 7 8 ar 7 9 5 ar 8 9 10 ar 9 5 4 ar 10 8 3 ar 11 2 15 1 12 2 1 1 13 10 11 ar 14 4 3 ar 15 4 12 ar 16 11 12 ar 17 1 16 1 18 1 17 1 19 1 18 1 20 2 19 1 21 2 20 1 22 7 21 1 23 8 22 1 24 9 23 1 25 10 24 1 26 11 25 1 27 12 26 1 28 15 27 1 @MOLECULE FDBF01190 24 25 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.5520 -1.3310 -0.1340 O.3 1 UNK -0.4766 2 N 2.9170 0.8910 0.0710 N.ar 1 UNK -0.2129 3 C 1.9590 1.8370 0.0440 C.ar 1 UNK 0.0748 4 C1 0.6100 1.5240 -0.2230 C.ar 1 UNK 0.0006 5 C2 0.2800 0.1830 -0.4640 C.ar 1 UNK -0.0475 6 C3 1.2640 -0.7940 -0.4380 C.ar 1 UNK 0.0006 7 C4 2.5560 -0.3910 -0.1670 C.ar 1 UNK 0.2152 8 C5 -0.3630 2.5370 -0.2420 C.ar 1 UNK -0.0526 9 C6 -0.0080 3.8600 0.0010 C.ar 1 UNK -0.0611 10 C7 1.3190 4.1760 0.2650 C.ar 1 UNK -0.0597 11 C8 2.2870 3.1680 0.2850 C.ar 1 UNK -0.0356 12 C9 5.8260 -2.0430 0.1220 C.3 1 UNK -0.0306 13 C10 4.8650 -0.8620 0.1490 C.3 1 UNK 0.0884 14 H -0.6987 -0.0781 -0.6615 H 1 UNK 0.0626 15 H1 1.0386 -1.7855 -0.6147 H 1 UNK 0.0671 16 H2 -1.3478 2.2982 -0.4375 H 1 UNK 0.0624 17 H3 -0.7254 4.6017 -0.0147 H 1 UNK 0.0618 18 H4 1.5899 5.1551 0.4463 H 1 UNK 0.0618 19 H5 3.2688 3.4166 0.4833 H 1 UNK 0.0639 20 H6 6.8175 -1.7010 0.3338 H 1 UNK 0.0262 21 H7 5.8049 -2.4979 -0.8462 H 1 UNK 0.0262 22 H8 5.5309 -2.7599 0.8594 H 1 UNK 0.0262 23 H9 4.8829 -0.4062 1.1169 H 1 UNK 0.0694 24 H10 5.1579 -0.1390 -0.5834 H 1 UNK 0.0694 @BOND 1 5 6 ar 2 5 4 ar 3 6 7 ar 4 8 4 ar 5 8 9 ar 6 4 3 ar 7 7 1 1 8 7 2 ar 9 1 13 1 10 9 10 ar 11 3 2 ar 12 3 11 ar 13 12 13 1 14 10 11 ar 15 5 14 1 16 6 15 1 17 8 16 1 18 9 17 1 19 10 18 1 20 11 19 1 21 12 20 1 22 12 21 1 23 12 22 1 24 13 23 1 25 13 24 1 @MOLECULE FDBF01192 28 29 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.8650 -0.8620 0.1490 C.3 1 UNK 0.0804 2 C1 -2.9780 -1.7190 -0.0270 C.3 1 UNK 0.0004 3 N 2.9170 0.8910 0.0710 N.ar 1 UNK -0.2129 4 C2 1.9590 1.8370 0.0440 C.ar 1 UNK 0.0755 5 C3 0.6100 1.5240 -0.2230 C.ar 1 UNK 0.0127 6 C4 0.2800 0.1830 -0.4640 C.ar 1 UNK 0.0509 7 C5 1.2640 -0.7940 -0.4380 C.ar 1 UNK 0.0127 8 C6 2.5560 -0.3910 -0.1670 C.ar 1 UNK 0.2157 9 C7 -0.3630 2.5370 -0.2420 C.ar 1 UNK -0.0518 10 C8 -0.0080 3.8600 0.0010 C.ar 1 UNK -0.0611 11 C9 1.3190 4.1760 0.2650 C.ar 1 UNK -0.0597 12 C10 2.2870 3.1680 0.2850 C.ar 1 UNK -0.0356 13 O 3.5520 -1.3310 -0.1340 O.3 1 UNK -0.4796 14 O1 -1.6820 0.1780 -1.7480 O.2 1 UNK -0.2702 15 C11 -1.0840 -0.2520 -0.7500 C.2 1 UNK 0.2446 16 N1 -1.6490 -1.1760 0.1340 N.am 1 UNK -0.3144 17 H 5.5467 -1.6868 0.1462 H 1 UNK 0.0660 18 H1 4.8767 -0.3930 1.1107 H 1 UNK 0.0660 19 H2 5.1592 -0.1535 -0.5970 H 1 UNK 0.0660 20 H3 -3.1834 -2.4017 0.7709 H 1 UNK 0.0426 21 H4 -3.0418 -2.2342 -0.9626 H 1 UNK 0.0426 22 H5 -3.6931 -0.9232 -0.0085 H 1 UNK 0.0426 23 H6 1.0386 -1.7855 -0.6147 H 1 UNK 0.0678 24 H7 -1.3478 2.2982 -0.4375 H 1 UNK 0.0624 25 H8 -0.7254 4.6017 -0.0147 H 1 UNK 0.0618 26 H9 1.5899 5.1551 0.4463 H 1 UNK 0.0618 27 H10 3.2688 3.4166 0.4833 H 1 UNK 0.0639 28 H11 -1.1139 -1.4717 0.9056 H 1 UNK 0.1487 @BOND 1 14 15 2 2 15 6 1 3 15 16 am 4 6 7 ar 5 6 5 ar 6 7 8 ar 7 9 5 ar 8 9 10 ar 9 5 4 ar 10 8 13 1 11 8 3 ar 12 13 1 1 13 2 16 1 14 10 11 ar 15 4 3 ar 16 4 12 ar 17 11 12 ar 18 1 17 1 19 1 18 1 20 1 19 1 21 2 20 1 22 2 21 1 23 2 22 1 24 7 23 1 25 9 24 1 26 10 25 1 27 11 26 1 28 12 27 1 29 16 28 1 @MOLECULE FDBF01193 31 32 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.8650 -0.8620 0.1490 C.3 1 UNK 0.0804 2 C1 -4.0130 -0.8620 0.6870 C.3 1 UNK -0.0495 3 C2 -2.9780 -1.7190 -0.0270 C.3 1 UNK 0.0091 4 N 2.9170 0.8910 0.0710 N.ar 1 UNK -0.2129 5 C3 1.9590 1.8370 0.0440 C.ar 1 UNK 0.0755 6 C4 0.6100 1.5240 -0.2230 C.ar 1 UNK 0.0127 7 C5 0.2800 0.1830 -0.4640 C.ar 1 UNK 0.0509 8 C6 1.2640 -0.7940 -0.4380 C.ar 1 UNK 0.0127 9 C7 2.5560 -0.3910 -0.1670 C.ar 1 UNK 0.2157 10 C8 -0.3630 2.5370 -0.2420 C.ar 1 UNK -0.0518 11 C9 -0.0080 3.8600 0.0010 C.ar 1 UNK -0.0611 12 C10 1.3190 4.1760 0.2650 C.ar 1 UNK -0.0597 13 C11 2.2870 3.1680 0.2850 C.ar 1 UNK -0.0356 14 O 3.5520 -1.3310 -0.1340 O.3 1 UNK -0.4796 15 O1 -1.6820 0.1780 -1.7480 O.2 1 UNK -0.2702 16 C12 -1.0840 -0.2520 -0.7500 C.2 1 UNK 0.2449 17 N1 -1.6490 -1.1760 0.1340 N.am 1 UNK -0.3116 18 H 5.5467 -1.6868 0.1462 H 1 UNK 0.0660 19 H1 4.8767 -0.3930 1.1107 H 1 UNK 0.0660 20 H2 5.1592 -0.1535 -0.5970 H 1 UNK 0.0660 21 H3 -4.9848 -1.2883 0.5501 H 1 UNK 0.0245 22 H4 -3.9974 0.1280 0.2814 H 1 UNK 0.0245 23 H5 -3.7845 -0.8231 1.7316 H 1 UNK 0.0245 24 H6 -3.0026 -2.7080 0.3806 H 1 UNK 0.0459 25 H7 -3.2132 -1.7350 -1.0707 H 1 UNK 0.0459 26 H8 1.0386 -1.7855 -0.6147 H 1 UNK 0.0678 27 H9 -1.3478 2.2982 -0.4375 H 1 UNK 0.0624 28 H10 -0.7254 4.6017 -0.0147 H 1 UNK 0.0618 29 H11 1.5899 5.1551 0.4463 H 1 UNK 0.0618 30 H12 3.2688 3.4166 0.4833 H 1 UNK 0.0639 31 H13 -1.1139 -1.4717 0.9056 H 1 UNK 0.1490 @BOND 1 15 16 2 2 16 7 1 3 16 17 am 4 7 8 ar 5 7 6 ar 6 8 9 ar 7 10 6 ar 8 10 11 ar 9 6 5 ar 10 9 14 1 11 9 4 ar 12 14 1 1 13 3 17 1 14 3 2 1 15 11 12 ar 16 5 4 ar 17 5 13 ar 18 12 13 ar 19 1 18 1 20 1 19 1 21 1 20 1 22 2 21 1 23 2 22 1 24 2 23 1 25 3 24 1 26 3 25 1 27 8 26 1 28 10 27 1 29 11 28 1 30 12 29 1 31 13 30 1 32 17 31 1 @MOLECULE FDBF01194 31 32 0 0 0 SMALL GASTEIGER @ATOM 1 C 5.8260 -2.0430 0.1220 C.3 1 UNK -0.0306 2 C1 4.8650 -0.8620 0.1490 C.3 1 UNK 0.0884 3 C2 -2.9780 -1.7190 -0.0270 C.3 1 UNK 0.0004 4 N 2.9170 0.8910 0.0710 N.ar 1 UNK -0.2129 5 C3 1.9590 1.8370 0.0440 C.ar 1 UNK 0.0755 6 C4 0.6100 1.5240 -0.2230 C.ar 1 UNK 0.0127 7 C5 0.2800 0.1830 -0.4640 C.ar 1 UNK 0.0509 8 C6 1.2640 -0.7940 -0.4380 C.ar 1 UNK 0.0127 9 C7 2.5560 -0.3910 -0.1670 C.ar 1 UNK 0.2160 10 C8 -0.3630 2.5370 -0.2420 C.ar 1 UNK -0.0518 11 C9 -0.0080 3.8600 0.0010 C.ar 1 UNK -0.0611 12 C10 1.3190 4.1760 0.2650 C.ar 1 UNK -0.0597 13 C11 2.2870 3.1680 0.2850 C.ar 1 UNK -0.0356 14 O 3.5520 -1.3310 -0.1340 O.3 1 UNK -0.4766 15 O1 -1.6820 0.1780 -1.7480 O.2 1 UNK -0.2702 16 C12 -1.0840 -0.2520 -0.7500 C.2 1 UNK 0.2446 17 N1 -1.6490 -1.1760 0.1340 N.am 1 UNK -0.3144 18 H 6.8175 -1.7010 0.3338 H 1 UNK 0.0262 19 H1 5.8049 -2.4979 -0.8462 H 1 UNK 0.0262 20 H2 5.5309 -2.7599 0.8594 H 1 UNK 0.0262 21 H3 4.8829 -0.4062 1.1169 H 1 UNK 0.0694 22 H4 5.1579 -0.1390 -0.5834 H 1 UNK 0.0694 23 H5 -3.1834 -2.4017 0.7709 H 1 UNK 0.0426 24 H6 -3.0418 -2.2342 -0.9626 H 1 UNK 0.0426 25 H7 -3.6931 -0.9232 -0.0085 H 1 UNK 0.0426 26 H8 1.0386 -1.7855 -0.6147 H 1 UNK 0.0678 27 H9 -1.3478 2.2982 -0.4375 H 1 UNK 0.0624 28 H10 -0.7254 4.6017 -0.0147 H 1 UNK 0.0618 29 H11 1.5899 5.1551 0.4463 H 1 UNK 0.0618 30 H12 3.2688 3.4166 0.4833 H 1 UNK 0.0639 31 H13 -1.1139 -1.4717 0.9056 H 1 UNK 0.1487 @BOND 1 15 16 2 2 16 7 1 3 16 17 am 4 7 8 ar 5 7 6 ar 6 8 9 ar 7 10 6 ar 8 10 11 ar 9 6 5 ar 10 9 14 1 11 9 4 ar 12 14 2 1 13 3 17 1 14 11 12 ar 15 5 4 ar 16 5 13 ar 17 1 2 1 18 12 13 ar 19 1 18 1 20 1 19 1 21 1 20 1 22 2 21 1 23 2 22 1 24 3 23 1 25 3 24 1 26 3 25 1 27 8 26 1 28 10 27 1 29 11 28 1 30 12 29 1 31 13 30 1 32 17 31 1 @MOLECULE FDBF01195 20 19 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.5550 -3.8230 -0.4030 C.3 1 UNK -0.0315 2 C1 0.4430 -3.2050 0.5930 C.3 1 UNK -0.0065 3 C2 1.8320 -3.8420 0.4930 C.3 1 UNK -0.0578 4 C3 -0.0750 -3.2680 2.0330 C.3 1 UNK -0.0578 5 N -1.9520 -3.5450 -0.0930 N.4 1 UNK 0.2250 6 C4 -2.8260 -4.5430 -0.7120 C.3 1 UNK -0.0449 7 H -0.3427 -3.4340 -1.3769 H 1 UNK 0.0816 8 H1 -0.4310 -4.8843 -0.3468 H 1 UNK 0.0816 9 H2 0.5383 -2.1749 0.3196 H 1 UNK 0.0347 10 H3 1.7703 -4.8760 0.7612 H 1 UNK 0.0234 11 H4 2.5032 -3.3404 1.1584 H 1 UNK 0.0234 12 H5 2.1930 -3.7547 -0.5105 H 1 UNK 0.0234 13 H6 -0.1789 -4.2906 2.3302 H 1 UNK 0.0234 14 H7 -1.0260 -2.7811 2.0916 H 1 UNK 0.0234 15 H8 0.6181 -2.7762 2.6832 H 1 UNK 0.0234 16 H9 -2.0817 -3.5672 0.9185 H 1 UNK 0.2011 17 H10 -2.1931 -2.6243 -0.4597 H 1 UNK 0.2011 18 H11 -2.5820 -5.5140 -0.3345 H 1 UNK 0.0777 19 H12 -2.6889 -4.5281 -1.7731 H 1 UNK 0.0777 20 H13 -3.8459 -4.3164 -0.4809 H 1 UNK 0.0777 @BOND 1 6 5 1 2 1 5 1 3 1 2 1 4 3 2 1 5 2 4 1 6 1 7 1 7 1 8 1 8 2 9 1 9 3 10 1 10 3 11 1 11 3 12 1 12 4 13 1 13 4 14 1 14 4 15 1 15 5 16 1 16 5 17 1 17 6 18 1 18 6 19 1 19 6 20 1 @MOLECULE FDBF01196 23 22 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.3210 -2.2000 -0.5390 C.3 1 UNK -0.0433 2 C1 -0.5550 -3.8230 -0.4030 C.3 1 UNK -0.0300 3 C2 0.4430 -3.2050 0.5930 C.3 1 UNK -0.0064 4 C3 1.8320 -3.8420 0.4930 C.3 1 UNK -0.0578 5 C4 -0.0750 -3.2680 2.0330 C.3 1 UNK -0.0578 6 N -1.9520 -3.5450 -0.0930 N.4 1 UNK 0.2311 7 C5 -2.8260 -4.5430 -0.7120 C.3 1 UNK -0.0433 8 H -3.3481 -2.0152 -0.3029 H 1 UNK 0.0777 9 H1 -2.1788 -2.1234 -1.5967 H 1 UNK 0.0777 10 H2 -1.7057 -1.4785 -0.0432 H 1 UNK 0.0777 11 H3 -0.3427 -3.4340 -1.3769 H 1 UNK 0.0817 12 H4 -0.4310 -4.8843 -0.3468 H 1 UNK 0.0817 13 H5 0.5383 -2.1749 0.3196 H 1 UNK 0.0347 14 H6 1.7703 -4.8760 0.7612 H 1 UNK 0.0234 15 H7 2.5032 -3.3404 1.1584 H 1 UNK 0.0234 16 H8 2.1930 -3.7547 -0.5105 H 1 UNK 0.0234 17 H9 -0.1789 -4.2906 2.3302 H 1 UNK 0.0234 18 H10 -1.0260 -2.7811 2.0916 H 1 UNK 0.0234 19 H11 0.6181 -2.7762 2.6832 H 1 UNK 0.0234 20 H12 -2.0697 -3.5946 0.9190 H 1 UNK 0.2028 21 H13 -2.7146 -4.5041 -1.7755 H 1 UNK 0.0777 22 H14 -3.8432 -4.3365 -0.4522 H 1 UNK 0.0777 23 H15 -2.5590 -5.5178 -0.3608 H 1 UNK 0.0777 @BOND 1 7 6 1 2 1 6 1 3 2 6 1 4 2 3 1 5 4 3 1 6 3 5 1 7 1 8 1 8 1 9 1 9 1 10 1 10 2 11 1 11 2 12 1 12 3 13 1 13 4 14 1 14 4 15 1 15 4 16 1 16 5 17 1 17 5 18 1 18 5 19 1 19 6 20 1 20 7 21 1 21 7 22 1 22 7 23 1 @MOLECULE FDBF01197 26 25 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.5640 -1.7150 0.2160 C.3 1 UNK -0.0245 2 C1 -2.3210 -2.2000 -0.5390 C.3 1 UNK -0.0350 3 C2 -0.5550 -3.8230 -0.4030 C.3 1 UNK -0.0298 4 C3 0.4430 -3.2050 0.5930 C.3 1 UNK -0.0064 5 C4 1.8320 -3.8420 0.4930 C.3 1 UNK -0.0578 6 C5 -0.0750 -3.2680 2.0330 C.3 1 UNK -0.0578 7 N -1.9520 -3.5450 -0.0930 N.4 1 UNK 0.2331 8 C6 -2.8260 -4.5430 -0.7120 C.3 1 UNK -0.0431 9 H -3.8235 -0.7322 -0.1183 H 1 UNK 0.0281 10 H1 -3.3573 -1.6918 1.2656 H 1 UNK 0.0281 11 H2 -4.3788 -2.3825 0.0276 H 1 UNK 0.0281 12 H3 -2.5301 -2.2204 -1.5882 H 1 UNK 0.0812 13 H4 -1.5093 -1.5314 -0.3416 H 1 UNK 0.0812 14 H5 -0.3427 -3.4340 -1.3769 H 1 UNK 0.0817 15 H6 -0.4310 -4.8843 -0.3468 H 1 UNK 0.0817 16 H7 0.5383 -2.1749 0.3196 H 1 UNK 0.0347 17 H8 1.7703 -4.8760 0.7612 H 1 UNK 0.0234 18 H9 2.5032 -3.3404 1.1584 H 1 UNK 0.0234 19 H10 2.1930 -3.7547 -0.5105 H 1 UNK 0.0234 20 H11 -0.1789 -4.2906 2.3302 H 1 UNK 0.0234 21 H12 -1.0260 -2.7811 2.0916 H 1 UNK 0.0234 22 H13 0.6181 -2.7762 2.6832 H 1 UNK 0.0234 23 H14 -2.0697 -3.5946 0.9190 H 1 UNK 0.2030 24 H15 -2.7146 -4.5041 -1.7755 H 1 UNK 0.0777 25 H16 -3.8432 -4.3365 -0.4522 H 1 UNK 0.0777 26 H17 -2.5590 -5.5178 -0.3608 H 1 UNK 0.0777 @BOND 1 8 7 1 2 2 7 1 3 2 1 1 4 3 7 1 5 3 4 1 6 5 4 1 7 4 6 1 8 1 9 1 9 1 10 1 10 1 11 1 11 2 12 1 12 2 13 1 13 3 14 1 14 3 15 1 15 4 16 1 16 5 17 1 17 5 18 1 18 5 19 1 19 6 20 1 20 6 21 1 21 6 22 1 22 7 23 1 23 8 24 1 24 8 25 1 25 8 26 1 @MOLECULE FDBF01198 14 14 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.7860 -0.5760 -0.7300 C.ar 1 UNK -0.0606 2 C1 4.3590 -0.1860 0.4810 C.ar 1 UNK -0.0463 3 C2 5.6540 -0.5920 0.8020 C.ar 1 UNK 0.0247 4 C3 6.3770 -1.3880 -0.0880 C.ar 1 UNK -0.0463 5 C4 5.8030 -1.7780 -1.2980 C.ar 1 UNK -0.0606 6 C5 4.5080 -1.3720 -1.6190 C.ar 1 UNK -0.0617 7 C6 6.2420 -0.1930 2.0410 C.1 1 UNK -0.0697 8 C7 6.7360 0.1420 3.0830 C.1 1 UNK -0.1139 9 H 2.8278 -0.2754 -0.9679 H 1 UNK 0.0618 10 H1 3.8246 0.4027 1.1389 H 1 UNK 0.0630 11 H2 7.3356 -1.6878 0.1491 H 1 UNK 0.0630 12 H3 6.3368 -2.3672 -1.9559 H 1 UNK 0.0618 13 H4 4.0839 -1.6606 -2.5145 H 1 UNK 0.0618 14 H5 7.1449 0.4193 3.9455 H 1 UNK 0.1232 @BOND 1 6 5 ar 2 6 1 ar 3 5 4 ar 4 1 2 ar 5 4 3 ar 6 2 3 ar 7 3 7 1 8 7 8 3 9 1 9 1 10 2 10 1 11 4 11 1 12 5 12 1 13 6 13 1 14 8 14 1 @MOLECULE FDBF01199 17 18 0 0 0 SMALL GASTEIGER @ATOM 1 N 0.3260 3.2230 -0.0630 N.ar 1 UNK -0.2353 2 C -0.3340 2.0710 -0.2760 C.ar 1 UNK 0.0776 3 C1 0.3440 0.8890 -0.6150 C.ar 1 UNK 0.0187 4 C2 -0.3570 -0.3090 -0.8360 C.ar 1 UNK -0.0477 5 C3 -1.7430 -0.3360 -0.7210 C.ar 1 UNK -0.0194 6 C4 -2.4260 0.8280 -0.3860 C.ar 1 UNK 0.1189 7 C5 -1.7220 2.0160 -0.1670 C.ar 1 UNK 0.0059 8 C6 1.7300 0.9840 -0.7150 C.ar 1 UNK 0.0385 9 N1 2.4220 2.1200 -0.5080 N.ar 1 UNK -0.2431 10 C7 1.6680 3.1850 -0.1900 C.ar 1 UNK 0.1166 11 O -3.7830 0.8250 -0.2670 O.3 1 UNK -0.5067 12 H 0.1568 -1.1690 -1.0837 H 1 UNK 0.0626 13 H1 -2.2608 -1.2138 -0.8832 H 1 UNK 0.0654 14 H2 -2.2424 2.8719 0.0811 H 1 UNK 0.0675 15 H3 2.2580 0.1326 -0.9626 H 1 UNK 0.0837 16 H4 2.1706 4.0711 -0.0248 H 1 UNK 0.1047 17 H5 -4.2642 0.0341 -0.4117 H 1 UNK 0.2921 @BOND 1 4 5 ar 2 4 3 ar 3 5 6 ar 4 8 3 ar 5 8 9 ar 6 3 2 ar 7 9 10 ar 8 6 11 1 9 6 7 ar 10 2 7 ar 11 2 1 ar 12 10 1 ar 13 4 12 1 14 5 13 1 15 7 14 1 16 8 15 1 17 10 16 1 18 11 17 1 @MOLECULE FDBF01200 28 30 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.7860 -0.5760 -0.7300 C.ar 1 UNK 0.0324 2 C1 4.3590 -0.1860 0.4810 C.ar 1 UNK -0.0405 3 C2 5.6540 -0.5920 0.8020 C.ar 1 UNK -0.0600 4 C3 6.3770 -1.3880 -0.0880 C.ar 1 UNK -0.0616 5 C4 5.8030 -1.7780 -1.2980 C.ar 1 UNK -0.0600 6 C5 4.5080 -1.3720 -1.6190 C.ar 1 UNK -0.0405 7 N 2.4830 -0.1680 -1.0540 N.pl3 1 UNK -0.2989 8 N1 0.3260 3.2230 -0.0630 N.ar 1 UNK -0.2353 9 C6 -0.3340 2.0710 -0.2760 C.ar 1 UNK 0.0760 10 C7 0.3440 0.8890 -0.6150 C.ar 1 UNK 0.0404 11 C8 -0.3570 -0.3090 -0.8360 C.ar 1 UNK -0.0493 12 C9 -1.7430 -0.3360 -0.7210 C.ar 1 UNK -0.0610 13 C10 -2.4260 0.8280 -0.3860 C.ar 1 UNK -0.0597 14 C11 -1.7220 2.0160 -0.1670 C.ar 1 UNK -0.0356 15 C12 1.7300 0.9840 -0.7150 C.ar 1 UNK 0.1339 16 N2 2.4220 2.1200 -0.5080 N.ar 1 UNK -0.2200 17 C13 1.6680 3.1850 -0.1900 C.ar 1 UNK 0.1187 18 H 3.8246 0.4027 1.1389 H 1 UNK 0.0636 19 H1 6.0779 -0.3039 1.6977 H 1 UNK 0.0618 20 H2 7.3356 -1.6878 0.1491 H 1 UNK 0.0618 21 H3 6.3368 -2.3672 -1.9559 H 1 UNK 0.0618 22 H4 4.0839 -1.6606 -2.5145 H 1 UNK 0.0636 23 H5 1.9984 -0.8048 -1.6274 H 1 UNK 0.1536 24 H6 0.1568 -1.1690 -1.0837 H 1 UNK 0.0625 25 H7 -2.2608 -1.2138 -0.8832 H 1 UNK 0.0618 26 H8 -3.4542 0.8150 -0.2989 H 1 UNK 0.0618 27 H9 -2.2424 2.8719 0.0811 H 1 UNK 0.0639 28 H10 2.1706 4.0711 -0.0248 H 1 UNK 0.1048 @BOND 1 6 5 ar 2 6 1 ar 3 5 4 ar 4 7 1 1 5 7 15 1 6 11 12 ar 7 11 10 ar 8 1 2 ar 9 12 13 ar 10 15 10 ar 11 15 16 ar 12 10 9 ar 13 16 17 ar 14 13 14 ar 15 9 14 ar 16 9 8 ar 17 17 8 ar 18 4 3 ar 19 2 3 ar 20 2 18 1 21 3 19 1 22 4 20 1 23 5 21 1 24 6 22 1 25 7 23 1 26 11 24 1 27 12 25 1 28 13 26 1 29 14 27 1 30 17 28 1 @MOLECULE FDBF01201 16 16 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.7860 -0.5760 -0.7300 C.ar 1 UNK 0.0257 2 C1 4.3590 -0.1860 0.4810 C.ar 1 UNK -0.0256 3 C2 5.6540 -0.5920 0.8020 C.ar 1 UNK 0.0264 4 C3 6.3770 -1.3880 -0.0880 C.ar 1 UNK -0.0462 5 C4 5.8030 -1.7780 -1.2980 C.ar 1 UNK -0.0589 6 C5 4.5080 -1.3720 -1.6190 C.ar 1 UNK -0.0410 7 N 2.4830 -0.1680 -1.0540 N.pl3 1 UNK -0.3579 8 C6 6.2420 -0.1930 2.0410 C.1 1 UNK -0.0696 9 C7 6.7360 0.1420 3.0830 C.1 1 UNK -0.1139 10 H 3.8246 0.4027 1.1389 H 1 UNK 0.0648 11 H1 7.3356 -1.6878 0.1491 H 1 UNK 0.0630 12 H2 6.3368 -2.3672 -1.9559 H 1 UNK 0.0619 13 H3 4.0839 -1.6606 -2.5145 H 1 UNK 0.0636 14 H4 2.0791 -0.4434 -1.9086 H 1 UNK 0.1423 15 H5 1.9728 0.3936 -0.4268 H 1 UNK 0.1423 16 H6 7.1449 0.4193 3.9455 H 1 UNK 0.1232 @BOND 1 6 5 ar 2 6 1 ar 3 5 4 ar 4 7 1 1 5 1 2 ar 6 4 3 ar 7 2 3 ar 8 3 8 1 9 8 9 3 10 2 10 1 11 4 11 1 12 5 12 1 13 6 13 1 14 7 14 1 15 7 15 1 16 9 16 1 @MOLECULE FDBF01202 29 31 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.7860 -0.5760 -0.7300 C.ar 1 UNK 0.0324 2 C1 4.3590 -0.1860 0.4810 C.ar 1 UNK -0.0405 3 C2 5.6540 -0.5920 0.8020 C.ar 1 UNK -0.0600 4 C3 6.3770 -1.3880 -0.0880 C.ar 1 UNK -0.0616 5 C4 5.8030 -1.7780 -1.2980 C.ar 1 UNK -0.0600 6 C5 4.5080 -1.3720 -1.6190 C.ar 1 UNK -0.0405 7 N 2.4830 -0.1680 -1.0540 N.pl3 1 UNK -0.2989 8 N1 0.3260 3.2230 -0.0630 N.ar 1 UNK -0.2353 9 C6 -0.3340 2.0710 -0.2760 C.ar 1 UNK 0.0762 10 C7 0.3440 0.8890 -0.6150 C.ar 1 UNK 0.0439 11 C8 -0.3570 -0.3090 -0.8360 C.ar 1 UNK -0.0077 12 C9 -1.7430 -0.3360 -0.7210 C.ar 1 UNK 0.1177 13 C10 -2.4260 0.8280 -0.3860 C.ar 1 UNK -0.0181 14 C11 -1.7220 2.0160 -0.1670 C.ar 1 UNK -0.0321 15 C12 1.7300 0.9840 -0.7150 C.ar 1 UNK 0.1340 16 N2 2.4220 2.1200 -0.5080 N.ar 1 UNK -0.2200 17 C13 1.6680 3.1850 -0.1900 C.ar 1 UNK 0.1187 18 O -2.4160 -1.4990 -0.9370 O.3 1 UNK -0.5067 19 H 3.8246 0.4027 1.1389 H 1 UNK 0.0636 20 H1 6.0779 -0.3039 1.6977 H 1 UNK 0.0618 21 H2 7.3356 -1.6878 0.1491 H 1 UNK 0.0618 22 H3 6.3368 -2.3672 -1.9559 H 1 UNK 0.0618 23 H4 4.0839 -1.6606 -2.5145 H 1 UNK 0.0636 24 H5 1.9984 -0.8048 -1.6274 H 1 UNK 0.1536 25 H6 0.1568 -1.1690 -1.0837 H 1 UNK 0.0662 26 H7 -3.4542 0.8150 -0.2989 H 1 UNK 0.0655 27 H8 -2.2424 2.8719 0.0811 H 1 UNK 0.0640 28 H9 2.1706 4.0711 -0.0248 H 1 UNK 0.1048 29 H10 -1.9458 -2.2775 -1.1622 H 1 UNK 0.2921 @BOND 1 6 5 ar 2 6 1 ar 3 5 4 ar 4 7 1 1 5 7 15 1 6 18 12 1 7 11 12 ar 8 11 10 ar 9 1 2 ar 10 12 13 ar 11 15 10 ar 12 15 16 ar 13 10 9 ar 14 16 17 ar 15 13 14 ar 16 9 14 ar 17 9 8 ar 18 17 8 ar 19 4 3 ar 20 2 3 ar 21 2 19 1 22 3 20 1 23 4 21 1 24 5 22 1 25 6 23 1 26 7 24 1 27 11 25 1 28 13 26 1 29 14 27 1 30 17 28 1 31 18 29 1 @MOLECULE FDBF01203 23 24 0 0 0 SMALL GASTEIGER @ATOM 1 N 0.3260 3.2230 -0.0630 N.ar 1 UNK -0.2353 2 C -0.3340 2.0710 -0.2760 C.ar 1 UNK 0.0776 3 C1 0.3440 0.8890 -0.6150 C.ar 1 UNK 0.0187 4 C2 -0.3570 -0.3090 -0.8360 C.ar 1 UNK -0.0477 5 C3 -1.7430 -0.3360 -0.7210 C.ar 1 UNK -0.0192 6 C4 -2.4260 0.8280 -0.3860 C.ar 1 UNK 0.1225 7 C5 -1.7220 2.0160 -0.1670 C.ar 1 UNK 0.0061 8 C6 1.7300 0.9840 -0.7150 C.ar 1 UNK 0.0385 9 N1 2.4220 2.1200 -0.5080 N.ar 1 UNK -0.2431 10 C7 1.6680 3.1850 -0.1900 C.ar 1 UNK 0.1166 11 C8 -5.6540 1.1760 1.1900 C.3 1 UNK -0.0307 12 C9 -4.3550 1.7490 0.6560 C.3 1 UNK 0.0868 13 O -3.7830 0.8250 -0.2670 O.3 1 UNK -0.4922 14 H 0.1568 -1.1690 -1.0837 H 1 UNK 0.0626 15 H1 -2.2608 -1.2138 -0.8832 H 1 UNK 0.0654 16 H2 -2.2424 2.8719 0.0811 H 1 UNK 0.0676 17 H3 2.2580 0.1326 -0.9626 H 1 UNK 0.0837 18 H4 2.1706 4.0711 -0.0248 H 1 UNK 0.1047 19 H5 -6.0891 1.8647 1.8838 H 1 UNK 0.0262 20 H6 -5.4577 0.2477 1.6845 H 1 UNK 0.0262 21 H7 -6.3316 1.0115 0.3784 H 1 UNK 0.0262 22 H8 -4.5496 2.6770 0.1601 H 1 UNK 0.0694 23 H9 -3.6756 1.9181 1.4652 H 1 UNK 0.0694 @BOND 1 4 5 ar 2 4 3 ar 3 5 6 ar 4 8 3 ar 5 8 9 ar 6 3 2 ar 7 9 10 ar 8 6 13 1 9 6 7 ar 10 2 7 ar 11 2 1 ar 12 13 12 1 13 10 1 ar 14 12 11 1 15 4 14 1 16 5 15 1 17 7 16 1 18 8 17 1 19 10 18 1 20 11 19 1 21 11 20 1 22 11 21 1 23 12 22 1 24 12 23 1 @MOLECULE FDBF01204 29 31 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.7860 -0.5760 -0.7300 C.ar 1 UNK 0.0324 2 C1 4.3590 -0.1860 0.4810 C.ar 1 UNK -0.0405 3 C2 5.6540 -0.5920 0.8020 C.ar 1 UNK -0.0600 4 C3 6.3770 -1.3880 -0.0880 C.ar 1 UNK -0.0616 5 C4 5.8030 -1.7780 -1.2980 C.ar 1 UNK -0.0600 6 C5 4.5080 -1.3720 -1.6190 C.ar 1 UNK -0.0405 7 N 2.4830 -0.1680 -1.0540 N.pl3 1 UNK -0.2989 8 N1 0.3260 3.2230 -0.0630 N.ar 1 UNK -0.2352 9 C6 -0.3340 2.0710 -0.2760 C.ar 1 UNK 0.0795 10 C7 0.3440 0.8890 -0.6150 C.ar 1 UNK 0.0407 11 C8 -0.3570 -0.3090 -0.8360 C.ar 1 UNK -0.0458 12 C9 -1.7430 -0.3360 -0.7210 C.ar 1 UNK -0.0194 13 C10 -2.4260 0.8280 -0.3860 C.ar 1 UNK 0.1189 14 C11 -1.7220 2.0160 -0.1670 C.ar 1 UNK 0.0059 15 C12 1.7300 0.9840 -0.7150 C.ar 1 UNK 0.1339 16 N2 2.4220 2.1200 -0.5080 N.ar 1 UNK -0.2200 17 C13 1.6680 3.1850 -0.1900 C.ar 1 UNK 0.1187 18 O -3.7830 0.8250 -0.2670 O.3 1 UNK -0.5067 19 H 3.8246 0.4027 1.1389 H 1 UNK 0.0636 20 H1 6.0779 -0.3039 1.6977 H 1 UNK 0.0618 21 H2 7.3356 -1.6878 0.1491 H 1 UNK 0.0618 22 H3 6.3368 -2.3672 -1.9559 H 1 UNK 0.0618 23 H4 4.0839 -1.6606 -2.5145 H 1 UNK 0.0636 24 H5 1.9984 -0.8048 -1.6274 H 1 UNK 0.1536 25 H6 0.1568 -1.1690 -1.0837 H 1 UNK 0.0626 26 H7 -2.2608 -1.2138 -0.8832 H 1 UNK 0.0654 27 H8 -2.2424 2.8719 0.0811 H 1 UNK 0.0675 28 H9 2.1706 4.0711 -0.0248 H 1 UNK 0.1048 29 H10 -4.2642 0.0341 -0.4117 H 1 UNK 0.2921 @BOND 1 6 5 ar 2 6 1 ar 3 5 4 ar 4 7 1 1 5 7 15 1 6 11 12 ar 7 11 10 ar 8 1 2 ar 9 12 13 ar 10 15 10 ar 11 15 16 ar 12 10 9 ar 13 16 17 ar 14 13 18 1 15 13 14 ar 16 9 14 ar 17 9 8 ar 18 17 8 ar 19 4 3 ar 20 2 3 ar 21 2 19 1 22 3 20 1 23 4 21 1 24 5 22 1 25 6 23 1 26 7 24 1 27 11 25 1 28 12 26 1 29 14 27 1 30 17 28 1 31 18 29 1 @MOLECULE FDBF01205 31 33 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.7860 -0.5760 -0.7300 C.ar 1 UNK 0.0335 2 C1 4.3590 -0.1860 0.4810 C.ar 1 UNK -0.0251 3 C2 5.6540 -0.5920 0.8020 C.ar 1 UNK 0.0264 4 C3 6.3770 -1.3880 -0.0880 C.ar 1 UNK -0.0462 5 C4 5.8030 -1.7780 -1.2980 C.ar 1 UNK -0.0589 6 C5 4.5080 -1.3720 -1.6190 C.ar 1 UNK -0.0404 7 N 2.4830 -0.1680 -1.0540 N.pl3 1 UNK -0.2988 8 N1 0.3260 3.2230 -0.0630 N.ar 1 UNK -0.2353 9 C6 -0.3340 2.0710 -0.2760 C.ar 1 UNK 0.0762 10 C7 0.3440 0.8890 -0.6150 C.ar 1 UNK 0.0439 11 C8 -0.3570 -0.3090 -0.8360 C.ar 1 UNK -0.0077 12 C9 -1.7430 -0.3360 -0.7210 C.ar 1 UNK 0.1177 13 C10 -2.4260 0.8280 -0.3860 C.ar 1 UNK -0.0181 14 C11 -1.7220 2.0160 -0.1670 C.ar 1 UNK -0.0321 15 C12 1.7300 0.9840 -0.7150 C.ar 1 UNK 0.1340 16 N2 2.4220 2.1200 -0.5080 N.ar 1 UNK -0.2200 17 C13 1.6680 3.1850 -0.1900 C.ar 1 UNK 0.1187 18 C14 6.2420 -0.1930 2.0410 C.1 1 UNK -0.0696 19 C15 6.7360 0.1420 3.0830 C.1 1 UNK -0.1139 20 O -2.4160 -1.4990 -0.9370 O.3 1 UNK -0.5067 21 H 3.8246 0.4027 1.1389 H 1 UNK 0.0648 22 H1 7.3356 -1.6878 0.1491 H 1 UNK 0.0630 23 H2 6.3368 -2.3672 -1.9559 H 1 UNK 0.0619 24 H3 4.0839 -1.6606 -2.5145 H 1 UNK 0.0636 25 H4 1.9984 -0.8048 -1.6274 H 1 UNK 0.1536 26 H5 0.1568 -1.1690 -1.0837 H 1 UNK 0.0662 27 H6 -3.4542 0.8150 -0.2989 H 1 UNK 0.0655 28 H7 -2.2424 2.8719 0.0811 H 1 UNK 0.0640 29 H8 2.1706 4.0711 -0.0248 H 1 UNK 0.1048 30 H9 7.1449 0.4193 3.9455 H 1 UNK 0.1232 31 H10 -1.9458 -2.2775 -1.1622 H 1 UNK 0.2921 @BOND 1 6 5 ar 2 6 1 ar 3 5 4 ar 4 7 1 1 5 7 15 1 6 20 12 1 7 11 12 ar 8 11 10 ar 9 1 2 ar 10 12 13 ar 11 15 10 ar 12 15 16 ar 13 10 9 ar 14 16 17 ar 15 13 14 ar 16 9 14 ar 17 9 8 ar 18 17 8 ar 19 4 3 ar 20 2 3 ar 21 3 18 1 22 18 19 3 23 2 21 1 24 4 22 1 25 5 23 1 26 6 24 1 27 7 25 1 28 11 26 1 29 13 27 1 30 14 28 1 31 17 29 1 32 19 30 1 33 20 31 1 @MOLECULE FDBF01206 32 34 0 0 0 SMALL GASTEIGER @ATOM 1 C -4.3550 1.7490 0.6560 C.3 1 UNK 0.0788 2 C1 3.7860 -0.5760 -0.7300 C.ar 1 UNK 0.0324 3 C2 4.3590 -0.1860 0.4810 C.ar 1 UNK -0.0405 4 C3 5.6540 -0.5920 0.8020 C.ar 1 UNK -0.0600 5 C4 6.3770 -1.3880 -0.0880 C.ar 1 UNK -0.0616 6 C5 5.8030 -1.7780 -1.2980 C.ar 1 UNK -0.0600 7 C6 4.5080 -1.3720 -1.6190 C.ar 1 UNK -0.0405 8 N 2.4830 -0.1680 -1.0540 N.pl3 1 UNK -0.2989 9 N1 0.3260 3.2230 -0.0630 N.ar 1 UNK -0.2352 10 C7 -0.3340 2.0710 -0.2760 C.ar 1 UNK 0.0795 11 C8 0.3440 0.8890 -0.6150 C.ar 1 UNK 0.0407 12 C9 -0.3570 -0.3090 -0.8360 C.ar 1 UNK -0.0458 13 C10 -1.7430 -0.3360 -0.7210 C.ar 1 UNK -0.0192 14 C11 -2.4260 0.8280 -0.3860 C.ar 1 UNK 0.1221 15 C12 -1.7220 2.0160 -0.1670 C.ar 1 UNK 0.0062 16 C13 1.7300 0.9840 -0.7150 C.ar 1 UNK 0.1339 17 N2 2.4220 2.1200 -0.5080 N.ar 1 UNK -0.2200 18 C14 1.6680 3.1850 -0.1900 C.ar 1 UNK 0.1187 19 O -3.7830 0.8250 -0.2670 O.3 1 UNK -0.4950 20 H -5.4198 1.6438 0.6524 H 1 UNK 0.0660 21 H1 -4.0942 2.7465 0.3700 H 1 UNK 0.0660 22 H2 -3.9803 1.5501 1.6383 H 1 UNK 0.0660 23 H3 3.8246 0.4027 1.1389 H 1 UNK 0.0636 24 H4 6.0779 -0.3039 1.6977 H 1 UNK 0.0618 25 H5 7.3356 -1.6878 0.1491 H 1 UNK 0.0618 26 H6 6.3368 -2.3672 -1.9559 H 1 UNK 0.0618 27 H7 4.0839 -1.6606 -2.5145 H 1 UNK 0.0636 28 H8 1.9984 -0.8048 -1.6274 H 1 UNK 0.1536 29 H9 0.1568 -1.1690 -1.0837 H 1 UNK 0.0626 30 H10 -2.2608 -1.2138 -0.8832 H 1 UNK 0.0654 31 H11 -2.2424 2.8719 0.0811 H 1 UNK 0.0676 32 H12 2.1706 4.0711 -0.0248 H 1 UNK 0.1048 @BOND 1 7 6 ar 2 7 2 ar 3 6 5 ar 4 8 2 1 5 8 16 1 6 12 13 ar 7 12 11 ar 8 2 3 ar 9 13 14 ar 10 16 11 ar 11 16 17 ar 12 11 10 ar 13 17 18 ar 14 14 19 1 15 14 15 ar 16 10 15 ar 17 10 9 ar 18 19 1 1 19 18 9 ar 20 5 4 ar 21 3 4 ar 22 1 20 1 23 1 21 1 24 1 22 1 25 3 23 1 26 4 24 1 27 5 25 1 28 6 26 1 29 7 27 1 30 8 28 1 31 12 29 1 32 13 30 1 33 15 31 1 34 18 32 1 @MOLECULE FDBF01207 31 33 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.7860 -0.5760 -0.7300 C.ar 1 UNK 0.0335 2 C1 4.3590 -0.1860 0.4810 C.ar 1 UNK -0.0251 3 C2 5.6540 -0.5920 0.8020 C.ar 1 UNK 0.0264 4 C3 6.3770 -1.3880 -0.0880 C.ar 1 UNK -0.0462 5 C4 5.8030 -1.7780 -1.2980 C.ar 1 UNK -0.0589 6 C5 4.5080 -1.3720 -1.6190 C.ar 1 UNK -0.0404 7 N 2.4830 -0.1680 -1.0540 N.pl3 1 UNK -0.2988 8 N1 0.3260 3.2230 -0.0630 N.ar 1 UNK -0.2352 9 C6 -0.3340 2.0710 -0.2760 C.ar 1 UNK 0.0795 10 C7 0.3440 0.8890 -0.6150 C.ar 1 UNK 0.0407 11 C8 -0.3570 -0.3090 -0.8360 C.ar 1 UNK -0.0458 12 C9 -1.7430 -0.3360 -0.7210 C.ar 1 UNK -0.0194 13 C10 -2.4260 0.8280 -0.3860 C.ar 1 UNK 0.1189 14 C11 -1.7220 2.0160 -0.1670 C.ar 1 UNK 0.0059 15 C12 1.7300 0.9840 -0.7150 C.ar 1 UNK 0.1339 16 N2 2.4220 2.1200 -0.5080 N.ar 1 UNK -0.2200 17 C13 1.6680 3.1850 -0.1900 C.ar 1 UNK 0.1187 18 C14 6.2420 -0.1930 2.0410 C.1 1 UNK -0.0696 19 C15 6.7360 0.1420 3.0830 C.1 1 UNK -0.1139 20 O -3.7830 0.8250 -0.2670 O.3 1 UNK -0.5067 21 H 3.8246 0.4027 1.1389 H 1 UNK 0.0648 22 H1 7.3356 -1.6878 0.1491 H 1 UNK 0.0630 23 H2 6.3368 -2.3672 -1.9559 H 1 UNK 0.0619 24 H3 4.0839 -1.6606 -2.5145 H 1 UNK 0.0636 25 H4 1.9984 -0.8048 -1.6274 H 1 UNK 0.1536 26 H5 0.1568 -1.1690 -1.0837 H 1 UNK 0.0626 27 H6 -2.2608 -1.2138 -0.8832 H 1 UNK 0.0654 28 H7 -2.2424 2.8719 0.0811 H 1 UNK 0.0675 29 H8 2.1706 4.0711 -0.0248 H 1 UNK 0.1048 30 H9 7.1449 0.4193 3.9455 H 1 UNK 0.1232 31 H10 -4.2642 0.0341 -0.4117 H 1 UNK 0.2921 @BOND 1 6 5 ar 2 6 1 ar 3 5 4 ar 4 7 1 1 5 7 15 1 6 11 12 ar 7 11 10 ar 8 1 2 ar 9 12 13 ar 10 15 10 ar 11 15 16 ar 12 10 9 ar 13 16 17 ar 14 13 20 1 15 13 14 ar 16 9 14 ar 17 9 8 ar 18 17 8 ar 19 4 3 ar 20 2 3 ar 21 3 18 1 22 18 19 3 23 2 21 1 24 4 22 1 25 5 23 1 26 6 24 1 27 7 25 1 28 11 26 1 29 12 27 1 30 14 28 1 31 17 29 1 32 19 30 1 33 20 31 1 @MOLECULE FDBF01208 32 34 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.0930 -2.6030 -0.0930 C.3 1 UNK 0.0788 2 C1 3.7860 -0.5760 -0.7300 C.ar 1 UNK 0.0324 3 C2 4.3590 -0.1860 0.4810 C.ar 1 UNK -0.0405 4 C3 5.6540 -0.5920 0.8020 C.ar 1 UNK -0.0600 5 C4 6.3770 -1.3880 -0.0880 C.ar 1 UNK -0.0616 6 C5 5.8030 -1.7780 -1.2980 C.ar 1 UNK -0.0600 7 C6 4.5080 -1.3720 -1.6190 C.ar 1 UNK -0.0405 8 N 2.4830 -0.1680 -1.0540 N.pl3 1 UNK -0.2989 9 N1 0.3260 3.2230 -0.0630 N.ar 1 UNK -0.2353 10 C7 -0.3340 2.0710 -0.2760 C.ar 1 UNK 0.0762 11 C8 0.3440 0.8890 -0.6150 C.ar 1 UNK 0.0439 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 0.1209 14 C11 -2.4260 0.8280 -0.3860 C.ar 1 UNK -0.0179 15 C12 -1.7220 2.0160 -0.1670 C.ar 1 UNK -0.0321 16 C13 1.7300 0.9840 -0.7150 C.ar 1 UNK 0.1340 17 N2 2.4220 2.1200 -0.5080 N.ar 1 UNK -0.2200 18 C14 1.6680 3.1850 -0.1900 C.ar 1 UNK 0.1187 19 O -2.4160 -1.4990 -0.9370 O.3 1 UNK -0.4951 20 H -2.6894 -3.4480 -0.3671 H 1 UNK 0.0660 21 H1 -2.2903 -2.3427 0.9259 H 1 UNK 0.0660 22 H2 -1.0570 -2.8463 -0.2048 H 1 UNK 0.0660 23 H3 3.8246 0.4027 1.1389 H 1 UNK 0.0636 24 H4 6.0779 -0.3039 1.6977 H 1 UNK 0.0618 25 H5 7.3356 -1.6878 0.1491 H 1 UNK 0.0618 26 H6 6.3368 -2.3672 -1.9559 H 1 UNK 0.0618 27 H7 4.0839 -1.6606 -2.5145 H 1 UNK 0.0636 28 H8 1.9984 -0.8048 -1.6274 H 1 UNK 0.1536 29 H9 0.1568 -1.1690 -1.0837 H 1 UNK 0.0662 30 H10 -3.4542 0.8150 -0.2989 H 1 UNK 0.0655 31 H11 -2.2424 2.8719 0.0811 H 1 UNK 0.0640 32 H12 2.1706 4.0711 -0.0248 H 1 UNK 0.1048 @BOND 1 7 6 ar 2 7 2 ar 3 6 5 ar 4 8 2 1 5 8 16 1 6 19 13 1 7 19 1 1 8 12 13 ar 9 12 11 ar 10 2 3 ar 11 13 14 ar 12 16 11 ar 13 16 17 ar 14 11 10 ar 15 17 18 ar 16 14 15 ar 17 10 15 ar 18 10 9 ar 19 18 9 ar 20 5 4 ar 21 3 4 ar 22 1 20 1 23 1 21 1 24 1 22 1 25 3 23 1 26 4 24 1 27 5 25 1 28 6 26 1 29 7 27 1 30 8 28 1 31 12 29 1 32 14 30 1 33 15 31 1 34 18 32 1 @MOLECULE FDBF01209 20 20 0 0 0 SMALL GASTEIGER @ATOM 1 N 0.3920 -0.0900 -0.1920 N.3 1 UNK -0.2358 2 P -0.8720 0.4650 0.7310 P.3 1 UNK 0.3429 3 O -1.7990 -0.8390 1.0570 O.3 1 UNK -0.3054 4 C -2.5110 -1.4540 -0.0130 C.3 1 UNK 0.0584 5 C1 -3.3860 -0.4340 -0.7390 C.3 1 UNK -0.0159 6 C2 -2.5650 0.7180 -1.3180 C.3 1 UNK 0.0074 7 N1 -1.8290 1.4090 -0.2570 N.3 1 UNK -0.2326 8 O1 -0.4510 1.1310 2.0190 O.2 1 UNK -0.2545 9 C3 1.2590 0.9220 -0.7900 C.3 1 UNK -0.0063 10 H 0.9721 -0.6826 0.4020 H 1 UNK 0.1323 11 H1 -1.8109 -1.8719 -0.7059 H 1 UNK 0.0565 12 H2 -3.1397 -2.2207 0.3892 H 1 UNK 0.0565 13 H3 -3.9004 -0.9267 -1.5375 H 1 UNK 0.0300 14 H4 -4.0737 -0.0246 -0.0289 H 1 UNK 0.0300 15 H5 -3.2225 1.4115 -1.7993 H 1 UNK 0.0430 16 H6 -1.8643 0.3225 -2.0234 H 1 UNK 0.0430 17 H7 -2.5120 1.8818 0.3350 H 1 UNK 0.1326 18 H8 0.6780 1.5617 -1.4210 H 1 UNK 0.0393 19 H9 2.0189 0.4425 -1.3710 H 1 UNK 0.0393 20 H10 1.7152 1.5032 -0.0161 H 1 UNK 0.0393 @BOND 1 6 5 1 2 6 7 1 3 9 1 1 4 5 4 1 5 7 2 1 6 1 2 1 7 4 3 1 8 2 3 1 9 2 8 2 10 1 10 1 11 4 11 1 12 4 12 1 13 5 13 1 14 5 14 1 15 6 15 1 16 6 16 1 17 7 17 1 18 9 18 1 19 9 19 1 20 9 20 1 @MOLECULE FDBF01210 23 23 0 0 0 SMALL GASTEIGER @ATOM 1 N 0.3920 -0.0900 -0.1920 N.3 1 UNK -0.2251 2 P -0.8720 0.4650 0.7310 P.3 1 UNK 0.3452 3 O -1.7990 -0.8390 1.0570 O.3 1 UNK -0.3053 4 C -2.5110 -1.4540 -0.0130 C.3 1 UNK 0.0584 5 C1 -3.3860 -0.4340 -0.7390 C.3 1 UNK -0.0159 6 C2 -2.5650 0.7180 -1.3180 C.3 1 UNK 0.0074 7 N1 -1.8290 1.4090 -0.2570 N.3 1 UNK -0.2325 8 O1 -0.4510 1.1310 2.0190 O.2 1 UNK -0.2543 9 C3 1.2040 -1.1600 0.3850 C.3 1 UNK -0.0035 10 C4 1.2590 0.9220 -0.7900 C.3 1 UNK -0.0035 11 H -1.8109 -1.8719 -0.7059 H 1 UNK 0.0565 12 H1 -3.1397 -2.2207 0.3892 H 1 UNK 0.0565 13 H2 -3.9004 -0.9267 -1.5375 H 1 UNK 0.0300 14 H3 -4.0737 -0.0246 -0.0289 H 1 UNK 0.0300 15 H4 -3.2225 1.4115 -1.7993 H 1 UNK 0.0430 16 H5 -1.8643 0.3225 -2.0234 H 1 UNK 0.0430 17 H6 -2.5120 1.8818 0.3350 H 1 UNK 0.1326 18 H7 1.9802 -1.4282 -0.3009 H 1 UNK 0.0396 19 H8 0.5866 -2.0128 0.5761 H 1 UNK 0.0396 20 H9 1.6395 -0.8222 1.3021 H 1 UNK 0.0396 21 H10 2.0296 0.4420 -1.3563 H 1 UNK 0.0396 22 H11 1.7012 1.5148 -0.0168 H 1 UNK 0.0396 23 H12 0.6813 1.5506 -1.4350 H 1 UNK 0.0396 @BOND 1 6 5 1 2 6 7 1 3 10 1 1 4 5 4 1 5 7 2 1 6 1 9 1 7 1 2 1 8 4 3 1 9 2 3 1 10 2 8 2 11 4 11 1 12 4 12 1 13 5 13 1 14 5 14 1 15 6 15 1 16 6 16 1 17 7 17 1 18 9 18 1 19 9 19 1 20 9 20 1 21 10 21 1 22 10 22 1 23 10 23 1 @MOLECULE FDBF01211 23 23 0 0 0 SMALL GASTEIGER @ATOM 1 Cl 3.2420 2.7410 -0.4540 Cl 1 UNK -0.1241 2 C 2.1950 1.4940 0.2630 C.3 1 UNK 0.0356 3 N 0.3920 -0.0900 -0.1920 N.3 1 UNK -0.2316 4 P -0.8720 0.4650 0.7310 P.3 1 UNK 0.3432 5 O -1.7990 -0.8390 1.0570 O.3 1 UNK -0.3054 6 C1 -2.5110 -1.4540 -0.0130 C.3 1 UNK 0.0584 7 C2 -3.3860 -0.4340 -0.7390 C.3 1 UNK -0.0159 8 C3 -2.5650 0.7180 -1.3180 C.3 1 UNK 0.0074 9 N1 -1.8290 1.4090 -0.2570 N.3 1 UNK -0.2326 10 O1 -0.4510 1.1310 2.0190 O.2 1 UNK -0.2545 11 C4 1.2590 0.9220 -0.7900 C.3 1 UNK 0.0188 12 H 2.8030 0.7078 0.6594 H 1 UNK 0.0442 13 H1 1.6121 1.9357 1.0440 H 1 UNK 0.0442 14 H2 0.9721 -0.6826 0.4020 H 1 UNK 0.1326 15 H3 -1.8109 -1.8719 -0.7059 H 1 UNK 0.0565 16 H4 -3.1397 -2.2207 0.3892 H 1 UNK 0.0565 17 H5 -3.9004 -0.9267 -1.5375 H 1 UNK 0.0300 18 H6 -4.0737 -0.0246 -0.0289 H 1 UNK 0.0300 19 H7 -3.2225 1.4115 -1.7993 H 1 UNK 0.0430 20 H8 -1.8643 0.3225 -2.0234 H 1 UNK 0.0430 21 H9 -2.5120 1.8818 0.3350 H 1 UNK 0.1326 22 H10 0.6578 1.7092 -1.1947 H 1 UNK 0.0441 23 H11 1.8394 0.4716 -1.5680 H 1 UNK 0.0441 @BOND 1 8 7 1 2 8 9 1 3 11 3 1 4 11 2 1 5 7 6 1 6 1 2 1 7 9 4 1 8 3 4 1 9 6 5 1 10 4 5 1 11 4 10 2 12 2 12 1 13 2 13 1 14 3 14 1 15 6 15 1 16 6 16 1 17 7 17 1 18 7 18 1 19 8 19 1 20 8 20 1 21 9 21 1 22 11 22 1 23 11 23 1 @MOLECULE FDBF01212 26 26 0 0 0 SMALL GASTEIGER @ATOM 1 Cl 3.2420 2.7410 -0.4540 Cl 1 UNK -0.1241 2 C 2.1950 1.4940 0.2630 C.3 1 UNK 0.0358 3 N 0.3920 -0.0900 -0.1920 N.3 1 UNK -0.2209 4 P -0.8720 0.4650 0.7310 P.3 1 UNK 0.3455 5 O -1.7990 -0.8390 1.0570 O.3 1 UNK -0.3053 6 C1 -2.5110 -1.4540 -0.0130 C.3 1 UNK 0.0584 7 C2 -3.3860 -0.4340 -0.7390 C.3 1 UNK -0.0159 8 C3 -2.5650 0.7180 -1.3180 C.3 1 UNK 0.0074 9 N1 -1.8290 1.4090 -0.2570 N.3 1 UNK -0.2325 10 O1 -0.4510 1.1310 2.0190 O.2 1 UNK -0.2543 11 C4 1.2040 -1.1600 0.3850 C.3 1 UNK -0.0032 12 C5 1.2590 0.9220 -0.7900 C.3 1 UNK 0.0215 13 H 2.8030 0.7078 0.6594 H 1 UNK 0.0442 14 H1 1.6121 1.9357 1.0440 H 1 UNK 0.0442 15 H2 -1.8109 -1.8719 -0.7059 H 1 UNK 0.0565 16 H3 -3.1397 -2.2207 0.3892 H 1 UNK 0.0565 17 H4 -3.9004 -0.9267 -1.5375 H 1 UNK 0.0300 18 H5 -4.0737 -0.0246 -0.0289 H 1 UNK 0.0300 19 H6 -3.2225 1.4115 -1.7993 H 1 UNK 0.0430 20 H7 -1.8643 0.3225 -2.0234 H 1 UNK 0.0430 21 H8 -2.5120 1.8818 0.3350 H 1 UNK 0.1326 22 H9 1.9802 -1.4282 -0.3009 H 1 UNK 0.0396 23 H10 0.5866 -2.0128 0.5761 H 1 UNK 0.0396 24 H11 1.6395 -0.8222 1.3021 H 1 UNK 0.0396 25 H12 0.6578 1.7092 -1.1947 H 1 UNK 0.0443 26 H13 1.8394 0.4716 -1.5680 H 1 UNK 0.0443 @BOND 1 8 7 1 2 8 9 1 3 12 3 1 4 12 2 1 5 7 6 1 6 1 2 1 7 9 4 1 8 3 11 1 9 3 4 1 10 6 5 1 11 4 5 1 12 4 10 2 13 2 13 1 14 2 14 1 15 6 15 1 16 6 16 1 17 7 17 1 18 7 18 1 19 8 19 1 20 8 20 1 21 9 21 1 22 11 22 1 23 11 23 1 24 11 24 1 25 12 25 1 26 12 26 1 @MOLECULE FDBF01213 15 15 0 0 0 SMALL GASTEIGER @ATOM 1 P -0.8720 0.4650 0.7310 P.3 1 UNK 0.2550 2 O -1.7990 -0.8390 1.0570 O.3 1 UNK -0.3213 3 C -2.5110 -1.4540 -0.0130 C.3 1 UNK 0.0566 4 C1 -3.3860 -0.4340 -0.7390 C.3 1 UNK -0.0160 5 C2 -2.5650 0.7180 -1.3180 C.3 1 UNK 0.0057 6 N -1.8290 1.4090 -0.2570 N.3 1 UNK -0.2503 7 O1 -0.4510 1.1310 2.0190 O.3 1 UNK -0.3373 8 H -3.1316 -2.2320 0.3800 H 1 UNK 0.0565 9 H1 -1.8045 -1.8567 -0.7085 H 1 UNK 0.0565 10 H2 -4.0989 -0.0363 -0.0472 H 1 UNK 0.0300 11 H3 -3.8710 -0.9342 -1.5511 H 1 UNK 0.0300 12 H4 -3.2225 1.4115 -1.7993 H 1 UNK 0.0429 13 H5 -1.8643 0.3225 -2.0234 H 1 UNK 0.0429 14 H6 -1.2259 2.1019 -0.7004 H 1 UNK 0.1308 15 H7 0.0994 0.5204 2.5339 H 1 UNK 0.2182 @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 3 8 1 9 3 9 1 10 4 10 1 11 4 11 1 12 5 12 1 13 5 13 1 14 6 14 1 15 7 15 1 @MOLECULE FDBF01214 16 15 0 0 0 SMALL GASTEIGER @ATOM 1 C 13.3320 1.3310 0.5530 C.3 1 UNK 0.0348 2 O 15.5200 0.4180 0.0450 O.3 1 UNK -0.3814 3 C1 16.4820 0.1350 -0.9730 C.3 1 UNK 0.0365 4 C2 14.3660 1.0230 -0.5450 C.3 1 UNK 0.0628 5 O1 11.0070 1.9110 1.8920 O.2 1 UNK -0.2795 6 C3 11.0940 2.2110 0.7130 C.2 1 UNK 0.2000 7 N 12.1840 1.9840 -0.0450 N.am 1 UNK -0.3157 8 H 13.7694 1.9761 1.2861 H 1 UNK 0.0484 9 H1 13.0240 0.4205 1.0232 H 1 UNK 0.0484 10 H2 17.3454 -0.3176 -0.5319 H 1 UNK 0.0523 11 H3 16.7654 1.0452 -1.4589 H 1 UNK 0.0523 12 H4 16.0556 -0.5345 -1.6905 H 1 UNK 0.0523 13 H5 13.9379 0.3524 -1.2605 H 1 UNK 0.0575 14 H6 14.6494 1.9316 -1.0338 H 1 UNK 0.0575 15 H7 10.2820 2.6671 0.2685 H 1 UNK 0.1251 16 H8 12.2009 2.2573 -0.9906 H 1 UNK 0.1485 @BOND 1 3 2 1 2 4 2 1 3 4 1 1 4 7 1 1 5 7 6 am 6 6 5 2 7 1 8 1 8 1 9 1 9 3 10 1 10 3 11 1 11 3 12 1 12 4 13 1 13 4 14 1 14 6 15 1 15 7 16 1 @MOLECULE FDBF01215 19 18 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.0650 6.2190 1.5860 C.3 1 UNK 0.0121 2 C1 -0.1180 4.7940 -0.2410 C.3 1 UNK 0.0628 3 O -1.0620 4.8770 -1.3110 O.3 1 UNK -0.3814 4 C2 -1.9000 3.7180 -1.2970 C.3 1 UNK 0.0365 5 O1 3.2800 7.1710 -0.4230 O.2 1 UNK -0.2761 6 C3 3.0200 6.4680 0.5390 C.2 1 UNK 0.2100 7 N 1.8280 5.8730 0.7380 N.am 1 UNK -0.3133 8 C4 0.7830 6.0420 -0.2540 C.3 1 UNK 0.0350 9 H 4.9632 6.7381 1.3240 H 1 UNK 0.0322 10 H1 4.2647 5.1696 1.6482 H 1 UNK 0.0322 11 H2 3.7125 6.5717 2.5327 H 1 UNK 0.0322 12 H3 0.4841 3.9180 -0.3637 H 1 UNK 0.0575 13 H4 -0.6397 4.7403 0.6917 H 1 UNK 0.0575 14 H5 -2.6070 3.7794 -2.0978 H 1 UNK 0.0523 15 H6 -2.4214 3.6661 -0.3641 H 1 UNK 0.0523 16 H7 -1.2985 2.8415 -1.4187 H 1 UNK 0.0523 17 H8 1.6683 5.3315 1.5446 H 1 UNK 0.1488 18 H9 0.2008 6.9086 -0.0194 H 1 UNK 0.0484 19 H10 1.2181 6.1668 -1.2235 H 1 UNK 0.0484 @BOND 1 3 4 1 2 3 2 1 3 5 6 2 4 8 2 1 5 8 7 1 6 6 7 am 7 6 1 1 8 1 9 1 9 1 10 1 10 1 11 1 11 2 12 1 12 2 13 1 13 4 14 1 14 4 15 1 15 4 16 1 16 7 17 1 17 8 18 1 18 8 19 1 @MOLECULE FDBF01216 21 20 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.0650 6.2190 1.5860 C.3 1 UNK 0.0439 2 C1 -0.1180 4.7940 -0.2410 C.3 1 UNK -0.0495 3 O 3.2800 7.1710 -0.4230 O.2 1 UNK -0.2699 4 C2 3.0200 6.4680 0.5390 C.2 1 UNK 0.2581 5 N 1.8280 5.8730 0.7380 N.am 1 UNK -0.3112 6 C3 5.0700 4.1590 2.3480 C.3 1 UNK -0.0444 7 N1 4.8430 5.0370 1.1900 N.4 1 UNK 0.2314 8 C4 0.7830 6.0420 -0.2540 C.3 1 UNK 0.0089 9 H 3.5953 6.0429 2.5312 H 1 UNK 0.0912 10 H1 4.7074 7.0700 1.6752 H 1 UNK 0.0912 11 H2 -0.8937 4.9065 -0.9693 H 1 UNK 0.0245 12 H3 -0.5539 4.6789 0.7294 H 1 UNK 0.0245 13 H4 0.4673 3.9291 -0.4740 H 1 UNK 0.0245 14 H5 1.6683 5.3315 1.5446 H 1 UNK 0.1488 15 H6 5.6370 3.3047 2.0421 H 1 UNK 0.0777 16 H7 4.1285 3.8393 2.7432 H 1 UNK 0.0777 17 H8 5.6096 4.6943 3.1011 H 1 UNK 0.0777 18 H9 5.7427 5.3374 0.8149 H 1 UNK 0.2016 19 H10 4.3217 4.5208 0.4814 H 1 UNK 0.2016 20 H11 0.2008 6.9086 -0.0194 H 1 UNK 0.0459 21 H12 1.2181 6.1668 -1.2235 H 1 UNK 0.0459 @BOND 1 3 4 2 2 8 2 1 3 8 5 1 4 4 5 am 5 4 1 1 6 7 1 1 7 7 6 1 8 1 9 1 9 1 10 1 10 2 11 1 11 2 12 1 12 2 13 1 13 5 14 1 14 6 15 1 15 6 16 1 16 6 17 1 17 7 18 1 18 7 19 1 19 8 20 1 20 8 21 1 @MOLECULE FDBF01217 19 19 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.6280 2.4820 -0.2580 C.2 1 UNK -0.0588 2 C1 3.4690 3.1500 -0.3900 C.2 1 UNK -0.0866 3 C2 3.4160 4.6500 -0.3040 C.3 1 UNK -0.0465 4 C3 4.6680 0.9690 -0.2310 C.ar 1 UNK -0.0253 5 C4 5.6170 0.2830 -0.9940 C.ar 1 UNK -0.0546 6 C5 5.6510 -1.1140 -0.9860 C.ar 1 UNK -0.0612 7 C6 4.7380 -1.8370 -0.2150 C.ar 1 UNK -0.0617 8 C7 3.8000 -1.1500 0.5640 C.ar 1 UNK -0.0612 9 C8 3.7720 0.2460 0.5620 C.ar 1 UNK -0.0546 10 H 5.5094 3.0120 -0.1732 H 1 UNK 0.0620 11 H1 2.5974 2.6222 -0.5538 H 1 UNK 0.0569 12 H2 4.4005 5.0324 -0.1324 H 1 UNK 0.0272 13 H3 2.7756 4.9386 0.5031 H 1 UNK 0.0272 14 H4 3.0342 5.0466 -1.2215 H 1 UNK 0.0272 15 H5 6.2954 0.8103 -1.5656 H 1 UNK 0.0623 16 H6 6.3541 -1.6138 -1.5525 H 1 UNK 0.0618 17 H7 4.7549 -2.8689 -0.2197 H 1 UNK 0.0618 18 H8 3.1267 -1.6770 1.1419 H 1 UNK 0.0618 19 H9 3.0864 0.7466 1.1489 H 1 UNK 0.0623 @BOND 1 5 6 ar 2 5 4 ar 3 6 7 ar 4 2 3 1 5 2 1 2 6 1 4 1 7 4 9 ar 8 7 8 ar 9 9 8 ar 10 1 10 1 11 2 11 1 12 3 12 1 13 3 13 1 14 3 14 1 15 5 15 1 16 6 16 1 17 7 17 1 18 8 18 1 19 9 19 1 @MOLECULE FDBF01218 19 19 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.6280 2.4820 -0.2580 C.2 1 UNK -0.0588 2 C1 3.4690 3.1500 -0.3900 C.2 1 UNK -0.0866 3 C2 3.4160 4.6500 -0.3040 C.3 1 UNK -0.0465 4 C3 5.9600 3.1920 -0.1100 C.ar 1 UNK -0.0253 5 C4 6.1230 4.5450 -0.4240 C.ar 1 UNK -0.0546 6 C5 7.3600 5.1750 -0.2630 C.ar 1 UNK -0.0612 7 C6 8.4560 4.4490 0.2080 C.ar 1 UNK -0.0617 8 C7 8.3090 3.0940 0.5130 C.ar 1 UNK -0.0612 9 C8 7.0670 2.4740 0.3520 C.ar 1 UNK -0.0546 10 H 4.6108 1.4501 -0.2573 H 1 UNK 0.0620 11 H1 2.5974 2.6222 -0.5538 H 1 UNK 0.0569 12 H2 4.4005 5.0324 -0.1324 H 1 UNK 0.0272 13 H3 2.7756 4.9386 0.5031 H 1 UNK 0.0272 14 H4 3.0342 5.0466 -1.2215 H 1 UNK 0.0272 15 H5 5.3189 5.0855 -0.7794 H 1 UNK 0.0623 16 H6 7.4634 6.1759 -0.4920 H 1 UNK 0.0618 17 H7 9.3704 4.9116 0.3301 H 1 UNK 0.0618 18 H8 9.1166 2.5513 0.8569 H 1 UNK 0.0618 19 H9 6.9656 1.4720 0.5773 H 1 UNK 0.0623 @BOND 1 5 6 ar 2 5 4 ar 3 2 3 1 4 2 1 2 5 6 7 ar 6 1 4 1 7 4 9 ar 8 7 8 ar 9 9 8 ar 10 1 10 1 11 2 11 1 12 3 12 1 13 3 13 1 14 3 14 1 15 5 15 1 16 6 16 1 17 7 17 1 18 8 18 1 19 9 19 1 @MOLECULE FDBF01219 19 19 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.6280 2.4820 -0.2580 C.2 1 UNK -0.0952 2 C1 3.4690 3.1500 -0.3900 C.2 1 UNK -0.0504 3 C2 3.4160 4.6500 -0.3040 C.3 1 UNK -0.0397 4 C3 2.1430 2.4620 -0.6350 C.ar 1 UNK -0.0227 5 C4 2.0570 1.2670 -1.3560 C.ar 1 UNK -0.0544 6 C5 0.8230 0.6440 -1.5600 C.ar 1 UNK -0.0612 7 C6 -0.3420 1.2250 -1.0540 C.ar 1 UNK -0.0617 8 C7 -0.2680 2.4300 -0.3510 C.ar 1 UNK -0.0612 9 C8 0.9700 3.0440 -0.1460 C.ar 1 UNK -0.0544 10 H 4.6399 1.4520 -0.3207 H 1 UNK 0.0538 11 H1 5.5059 2.9992 -0.0939 H 1 UNK 0.0538 12 H2 2.4064 4.9793 -0.4348 H 1 UNK 0.0278 13 H3 4.0313 5.0732 -1.0703 H 1 UNK 0.0278 14 H4 3.7726 4.9651 0.6543 H 1 UNK 0.0278 15 H5 2.9141 0.8406 -1.7416 H 1 UNK 0.0624 16 H6 0.7725 -0.2439 -2.0836 H 1 UNK 0.0618 17 H7 -1.2546 0.7656 -1.1990 H 1 UNK 0.0618 18 H8 -1.1278 2.8665 0.0168 H 1 UNK 0.0618 19 H9 1.0189 3.9356 0.3713 H 1 UNK 0.0624 @BOND 1 6 5 ar 2 6 7 ar 3 5 4 ar 4 7 8 ar 5 4 2 1 6 4 9 ar 7 2 3 1 8 2 1 2 9 8 9 ar 10 1 10 1 11 1 11 1 12 3 12 1 13 3 13 1 14 3 14 1 15 5 15 1 16 6 16 1 17 7 17 1 18 8 18 1 19 9 19 1 @MOLECULE FDBF01220 12 11 0 0 0 SMALL GASTEIGER @ATOM 1 Cl 4.2410 4.6950 2.2850 Cl 1 UNK -0.1251 2 C 2.9810 5.0860 1.1080 C.3 1 UNK 0.0260 3 C1 4.6280 2.4820 -0.2580 C.2 1 UNK -0.1026 4 C2 3.4690 3.1500 -0.3900 C.2 1 UNK -0.0900 5 C3 3.4160 4.6500 -0.3040 C.3 1 UNK -0.0215 6 H 2.0791 4.5750 1.3732 H 1 UNK 0.0432 7 H1 2.8171 6.1434 1.1112 H 1 UNK 0.0432 8 H2 4.6399 1.4520 -0.3207 H 1 UNK 0.0532 9 H3 5.5059 2.9992 -0.0939 H 1 UNK 0.0532 10 H4 2.5974 2.6222 -0.5538 H 1 UNK 0.0567 11 H5 2.7133 5.0207 -1.0207 H 1 UNK 0.0319 12 H6 4.3887 5.0464 -0.5080 H 1 UNK 0.0319 @BOND 1 4 5 1 2 4 3 2 3 5 2 1 4 2 1 1 5 2 6 1 6 2 7 1 7 3 8 1 8 3 9 1 9 4 10 1 10 5 11 1 11 5 12 1 @MOLECULE FDBF01221 20 20 0 0 0 SMALL GASTEIGER @ATOM 1 O 4.7770 -3.2320 -0.2330 O.3 1 UNK -0.5068 2 C 4.6280 2.4820 -0.2580 C.2 1 UNK -0.0588 3 C1 3.4690 3.1500 -0.3900 C.2 1 UNK -0.0866 4 C2 3.4160 4.6500 -0.3040 C.3 1 UNK -0.0465 5 C3 4.6680 0.9690 -0.2310 C.ar 1 UNK -0.0251 6 C4 5.6170 0.2830 -0.9940 C.ar 1 UNK -0.0512 7 C5 5.6510 -1.1140 -0.9860 C.ar 1 UNK -0.0196 8 C6 4.7380 -1.8370 -0.2150 C.ar 1 UNK 0.1169 9 C7 3.8000 -1.1500 0.5640 C.ar 1 UNK -0.0196 10 C8 3.7720 0.2460 0.5620 C.ar 1 UNK -0.0512 11 H 5.4116 -3.6762 -0.7602 H 1 UNK 0.2921 12 H1 5.5094 3.0120 -0.1732 H 1 UNK 0.0620 13 H2 2.5974 2.6222 -0.5538 H 1 UNK 0.0569 14 H3 4.4005 5.0324 -0.1324 H 1 UNK 0.0272 15 H4 2.7756 4.9386 0.5031 H 1 UNK 0.0272 16 H5 3.0342 5.0466 -1.2215 H 1 UNK 0.0272 17 H6 6.2954 0.8103 -1.5656 H 1 UNK 0.0625 18 H7 6.3541 -1.6138 -1.5525 H 1 UNK 0.0654 19 H8 3.1267 -1.6770 1.1419 H 1 UNK 0.0654 20 H9 3.0864 0.7466 1.1489 H 1 UNK 0.0625 @BOND 1 6 7 ar 2 6 5 ar 3 7 8 ar 4 3 4 1 5 3 2 2 6 2 5 1 7 1 8 1 8 5 10 ar 9 8 9 ar 10 10 9 ar 11 1 11 1 12 2 12 1 13 3 13 1 14 4 14 1 15 4 15 1 16 4 16 1 17 6 17 1 18 7 18 1 19 9 19 1 20 10 20 1 @MOLECULE FDBF01222 20 20 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.7740 -3.8770 0.5620 C.3 1 UNK 0.0788 2 O 4.7770 -3.2320 -0.2330 O.3 1 UNK -0.4951 3 C1 4.6280 2.4820 -0.2580 C.2 1 UNK -0.0617 4 C2 3.4690 3.1500 -0.3900 C.2 1 UNK -0.0981 5 C3 4.6680 0.9690 -0.2310 C.ar 1 UNK -0.0254 6 C4 5.6170 0.2830 -0.9940 C.ar 1 UNK -0.0512 7 C5 5.6510 -1.1140 -0.9860 C.ar 1 UNK -0.0194 8 C6 4.7380 -1.8370 -0.2150 C.ar 1 UNK 0.1201 9 C7 3.8000 -1.1500 0.5640 C.ar 1 UNK -0.0194 10 C8 3.7720 0.2460 0.5620 C.ar 1 UNK -0.0512 11 H 3.8852 -4.9384 0.4842 H 1 UNK 0.0660 12 H1 2.8038 -3.5933 0.2111 H 1 UNK 0.0660 13 H2 3.8842 -3.5809 1.5843 H 1 UNK 0.0660 14 H3 5.5094 3.0120 -0.1732 H 1 UNK 0.0618 15 H4 2.5811 2.6310 -0.4756 H 1 UNK 0.0535 16 H5 3.4671 4.1819 -0.4057 H 1 UNK 0.0535 17 H6 6.2954 0.8103 -1.5656 H 1 UNK 0.0625 18 H7 6.3541 -1.6138 -1.5525 H 1 UNK 0.0654 19 H8 3.1267 -1.6770 1.1419 H 1 UNK 0.0654 20 H9 3.0864 0.7466 1.1489 H 1 UNK 0.0625 @BOND 1 6 7 ar 2 6 5 ar 3 7 8 ar 4 4 3 2 5 3 5 1 6 2 8 1 7 2 1 1 8 5 10 ar 9 8 9 ar 10 10 9 ar 11 1 11 1 12 1 12 1 13 1 13 1 14 3 14 1 15 4 15 1 16 4 16 1 17 6 17 1 18 7 18 1 19 9 19 1 20 10 20 1 @MOLECULE FDBF01223 23 23 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.7740 -3.8770 0.5620 C.3 1 UNK 0.0868 2 C1 3.9250 -5.4040 0.4360 C.3 1 UNK -0.0307 3 O 4.7770 -3.2320 -0.2330 O.3 1 UNK -0.4922 4 C2 4.6280 2.4820 -0.2580 C.2 1 UNK -0.0617 5 C3 3.4690 3.1500 -0.3900 C.2 1 UNK -0.0981 6 C4 4.6680 0.9690 -0.2310 C.ar 1 UNK -0.0254 7 C5 5.6170 0.2830 -0.9940 C.ar 1 UNK -0.0512 8 C6 5.6510 -1.1140 -0.9860 C.ar 1 UNK -0.0194 9 C7 4.7380 -1.8370 -0.2150 C.ar 1 UNK 0.1205 10 C8 3.8000 -1.1500 0.5640 C.ar 1 UNK -0.0194 11 C9 3.7720 0.2460 0.5620 C.ar 1 UNK -0.0512 12 H 2.8037 -3.5847 0.2185 H 1 UNK 0.0694 13 H1 3.8905 -3.5897 1.5861 H 1 UNK 0.0694 14 H2 3.8084 -5.6906 -0.5883 H 1 UNK 0.0262 15 H3 3.1763 -5.8866 1.0288 H 1 UNK 0.0262 16 H4 4.8952 -5.6960 0.7799 H 1 UNK 0.0262 17 H5 5.5094 3.0120 -0.1732 H 1 UNK 0.0618 18 H6 2.5811 2.6310 -0.4756 H 1 UNK 0.0535 19 H7 3.4671 4.1819 -0.4057 H 1 UNK 0.0535 20 H8 6.2954 0.8103 -1.5656 H 1 UNK 0.0625 21 H9 6.3541 -1.6138 -1.5525 H 1 UNK 0.0654 22 H10 3.1267 -1.6770 1.1419 H 1 UNK 0.0654 23 H11 3.0864 0.7466 1.1489 H 1 UNK 0.0625 @BOND 1 7 8 ar 2 7 6 ar 3 8 9 ar 4 5 4 2 5 4 6 1 6 3 9 1 7 3 1 1 8 6 11 ar 9 9 10 ar 10 2 1 1 11 11 10 ar 12 1 12 1 13 1 13 1 14 2 14 1 15 2 15 1 16 2 16 1 17 4 17 1 18 5 18 1 19 5 19 1 20 7 20 1 21 8 21 1 22 10 22 1 23 11 23 1 @MOLECULE FDBF01224 23 23 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.7740 -3.8770 0.5620 C.3 1 UNK 0.0788 2 O 4.7770 -3.2320 -0.2330 O.3 1 UNK -0.4951 3 C1 4.6280 2.4820 -0.2580 C.2 1 UNK -0.0588 4 C2 3.4690 3.1500 -0.3900 C.2 1 UNK -0.0866 5 C3 3.4160 4.6500 -0.3040 C.3 1 UNK -0.0465 6 C4 4.6680 0.9690 -0.2310 C.ar 1 UNK -0.0251 7 C5 5.6170 0.2830 -0.9940 C.ar 1 UNK -0.0511 8 C6 5.6510 -1.1140 -0.9860 C.ar 1 UNK -0.0194 9 C7 4.7380 -1.8370 -0.2150 C.ar 1 UNK 0.1201 10 C8 3.8000 -1.1500 0.5640 C.ar 1 UNK -0.0194 11 C9 3.7720 0.2460 0.5620 C.ar 1 UNK -0.0511 12 H 3.8852 -4.9384 0.4842 H 1 UNK 0.0660 13 H1 2.8038 -3.5933 0.2111 H 1 UNK 0.0660 14 H2 3.8842 -3.5809 1.5843 H 1 UNK 0.0660 15 H3 5.5094 3.0120 -0.1732 H 1 UNK 0.0620 16 H4 2.5974 2.6222 -0.5538 H 1 UNK 0.0569 17 H5 4.4005 5.0324 -0.1324 H 1 UNK 0.0272 18 H6 2.7756 4.9386 0.5031 H 1 UNK 0.0272 19 H7 3.0342 5.0466 -1.2215 H 1 UNK 0.0272 20 H8 6.2954 0.8103 -1.5656 H 1 UNK 0.0625 21 H9 6.3541 -1.6138 -1.5525 H 1 UNK 0.0654 22 H10 3.1267 -1.6770 1.1419 H 1 UNK 0.0654 23 H11 3.0864 0.7466 1.1489 H 1 UNK 0.0625 @BOND 1 7 8 ar 2 7 6 ar 3 8 9 ar 4 4 5 1 5 4 3 2 6 3 6 1 7 2 9 1 8 2 1 1 9 6 11 ar 10 9 10 ar 11 11 10 ar 12 1 12 1 13 1 13 1 14 1 14 1 15 3 15 1 16 4 16 1 17 5 17 1 18 5 18 1 19 5 19 1 20 7 20 1 21 8 21 1 22 10 22 1 23 11 23 1 @MOLECULE FDBF01225 43 47 0 0 0 SMALL GASTEIGER @ATOM 1 O 4.5640 -5.4330 -2.0700 O.3 1 UNK -0.3899 2 C 5.7300 -4.9440 -1.4010 C.3 1 UNK 0.0759 3 C1 6.0350 -3.4900 -1.8400 C.3 1 UNK 0.0717 4 N 7.2490 -2.9250 -1.2510 N.am 1 UNK -0.2671 5 C2 7.0160 -1.6280 -0.7620 C.ar 1 UNK 0.0404 6 C3 5.6920 -1.2580 -0.8610 C.ar 1 UNK -0.0124 7 C4 4.9240 -2.4630 -1.4050 C.3 1 UNK 0.0667 8 C5 3.9840 -2.9990 -0.3120 C.3 1 UNK -0.0022 9 N1 2.9800 -3.7680 -1.0570 N.4 1 UNK 0.2413 10 C6 2.6870 -2.9820 -2.2690 C.3 1 UNK -0.0302 11 C7 3.9420 -2.1200 -2.5450 C.3 1 UNK 0.0042 12 C8 1.8200 -4.1200 -0.2210 C.3 1 UNK -0.0127 13 C9 2.2720 -4.6110 1.1330 C.2 1 UNK -0.0429 14 C10 3.5320 -4.5010 1.5720 C.2 1 UNK -0.0745 15 C11 4.6500 -3.8990 0.7540 C.3 1 UNK 0.0236 16 C12 5.5290 -5.0180 0.1300 C.3 1 UNK -0.0136 17 C13 5.2690 0.0130 -0.4790 C.ar 1 UNK -0.0560 18 C14 6.2150 0.8890 0.0670 C.ar 1 UNK -0.0614 19 C15 7.5560 0.4890 0.2130 C.ar 1 UNK -0.0600 20 C16 7.9780 -0.7740 -0.2270 C.ar 1 UNK -0.0400 21 C17 8.4430 -3.5500 -1.2520 C.2 1 UNK 0.2071 22 O1 9.4690 -3.0810 -0.7880 O.2 1 UNK -0.2790 23 H 4.6972 -5.3836 -3.0295 H 1 UNK 0.2099 24 H1 6.5654 -5.5568 -1.6682 H 1 UNK 0.0612 25 H2 6.1152 -3.6003 -2.9013 H 1 UNK 0.0541 26 H3 3.5974 -2.1808 0.2590 H 1 UNK 0.0866 27 H4 3.3197 -4.6868 -1.3412 H 1 UNK 0.2040 28 H5 1.8356 -2.3546 -2.1063 H 1 UNK 0.0815 29 H6 2.4635 -3.6186 -3.0995 H 1 UNK 0.0815 30 H7 4.3673 -2.3690 -3.4948 H 1 UNK 0.0328 31 H8 3.7121 -1.0754 -2.5754 H 1 UNK 0.0328 32 H9 1.2582 -4.8911 -0.7054 H 1 UNK 0.0861 33 H10 1.2131 -3.2489 -0.0877 H 1 UNK 0.0861 34 H11 1.5746 -5.0538 1.7515 H 1 UNK 0.0622 35 H12 3.7510 -4.8459 2.5197 H 1 UNK 0.0575 36 H13 5.3123 -3.3119 1.3554 H 1 UNK 0.0399 37 H14 6.4940 -4.9716 0.5899 H 1 UNK 0.0298 38 H15 5.0035 -5.9327 0.3091 H 1 UNK 0.0298 39 H16 4.2849 0.3012 -0.5953 H 1 UNK 0.0621 40 H17 5.9268 1.8343 0.3643 H 1 UNK 0.0618 41 H18 8.2361 1.1316 0.6484 H 1 UNK 0.0618 42 H19 8.9669 -1.0608 -0.1569 H 1 UNK 0.0636 43 H20 8.4927 -4.4903 -1.6745 H 1 UNK 0.1257 @BOND 1 1 2 1 2 2 3 1 3 2 16 1 4 3 4 1 5 3 7 1 6 4 5 1 7 4 21 am 8 5 6 ar 9 5 20 ar 10 6 7 1 11 6 17 ar 12 7 8 1 13 7 11 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 21 22 2 27 1 23 1 28 2 24 1 29 3 25 1 30 8 26 1 31 9 27 1 32 10 28 1 33 10 29 1 34 11 30 1 35 11 31 1 36 12 32 1 37 12 33 1 38 13 34 1 39 14 35 1 40 15 36 1 41 16 37 1 42 16 38 1 43 17 39 1 44 18 40 1 45 19 41 1 46 20 42 1 47 21 43 1 @MOLECULE FDBF01227 28 29 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.7100 1.9630 1.5910 O.2 1 UNK -0.2752 2 C -1.4850 1.0890 1.1920 C.2 1 UNK 0.2201 3 N -2.6320 1.3650 0.4220 N.am 1 UNK -0.2657 4 C1 -3.6750 0.4110 0.1550 C.ar 1 UNK 0.0398 5 C2 -4.0700 -0.5450 1.1190 C.ar 1 UNK -0.0259 6 C3 -3.5060 -0.5320 2.5160 C.3 1 UNK -0.0255 7 C4 -2.0430 -0.9560 2.5770 C.3 1 UNK -0.0407 8 C5 -1.1980 -0.3900 1.4400 C.3 1 UNK 0.0248 9 C6 -5.0760 -1.4740 0.8060 C.ar 1 UNK -0.0568 10 C7 -5.7090 -1.4490 -0.4350 C.ar 1 UNK -0.0614 11 C8 -5.3540 -0.4870 -1.3720 C.ar 1 UNK -0.0600 12 C9 -4.3520 0.4400 -1.0780 C.ar 1 UNK -0.0400 13 C10 -2.7680 2.6970 -0.1670 C.3 1 UNK 0.0591 14 O1 -1.5930 1.6430 -1.9670 O.co2 1 UNK -0.5482 15 C11 -2.1470 2.8000 -1.5360 C.2 1 UNK 0.0594 16 O2 -2.1450 3.8310 -2.1970 O.co2 1 UNK -0.5482 17 H -4.0799 -1.2027 3.1207 H 1 UNK 0.0314 18 H1 -3.5600 0.4758 2.8713 H 1 UNK 0.0314 19 H2 -1.6311 -0.6192 3.5053 H 1 UNK 0.0273 20 H3 -2.0200 -2.0219 2.4861 H 1 UNK 0.0273 21 H4 -0.1637 -0.5036 1.6893 H 1 UNK 0.0359 22 H5 -1.4438 -0.9273 0.5479 H 1 UNK 0.0359 23 H6 -5.3496 -2.1836 1.5036 H 1 UNK 0.0621 24 H7 -6.4395 -2.1432 -0.6574 H 1 UNK 0.0618 25 H8 -5.8313 -0.4574 -2.2865 H 1 UNK 0.0618 26 H9 -4.1040 1.1581 -1.7765 H 1 UNK 0.0636 27 H10 -3.8092 2.9304 -0.2462 H 1 UNK 0.0530 28 H11 -2.2528 3.3840 0.4713 H 1 UNK 0.0530 @BOND 1 16 15 ar 2 14 15 ar 3 15 13 1 4 11 12 ar 5 11 10 ar 6 12 4 ar 7 10 9 ar 8 13 3 1 9 4 3 1 10 4 5 ar 11 3 2 am 12 9 5 ar 13 5 6 1 14 2 8 1 15 2 1 2 16 8 7 1 17 6 7 1 18 6 17 1 19 6 18 1 20 7 19 1 21 7 20 1 22 8 21 1 23 8 22 1 24 9 23 1 25 10 24 1 26 11 25 1 27 12 26 1 28 13 27 1 29 13 28 1 @MOLECULE FDBF01228 29 30 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.0190 -0.5460 0.5330 C.3 1 UNK -0.0441 2 N 0.2250 -0.5480 1.7510 N.4 1 UNK 0.2336 3 O -0.7100 1.9630 1.5910 O.2 1 UNK -0.2693 4 C1 -1.4850 1.0890 1.1920 C.2 1 UNK 0.2654 5 N1 -2.6320 1.3650 0.4220 N.am 1 UNK -0.2806 6 C2 -3.6750 0.4110 0.1550 C.ar 1 UNK 0.0368 7 C3 -4.0700 -0.5450 1.1190 C.ar 1 UNK -0.0259 8 C4 -3.5060 -0.5320 2.5160 C.3 1 UNK -0.0204 9 C5 -2.0430 -0.9560 2.5770 C.3 1 UNK 0.0030 10 C6 -1.1980 -0.3900 1.4400 C.3 1 UNK 0.0553 11 C7 -5.0760 -1.4740 0.8060 C.ar 1 UNK -0.0568 12 C8 -5.7090 -1.4490 -0.4350 C.ar 1 UNK -0.0614 13 C9 -5.3540 -0.4870 -1.3720 C.ar 1 UNK -0.0600 14 C10 -4.3520 0.4400 -1.0780 C.ar 1 UNK -0.0402 15 H 2.0533 -0.6623 0.7813 H 1 UNK 0.0777 16 H1 0.8781 0.3807 0.0169 H 1 UNK 0.0777 17 H2 0.7100 -1.3549 -0.0955 H 1 UNK 0.0777 18 H3 0.5251 0.2227 2.3479 H 1 UNK 0.2018 19 H4 0.3598 -1.4386 2.2296 H 1 UNK 0.2018 20 H5 -2.7257 2.2685 0.0424 H 1 UNK 0.1550 21 H6 -4.0799 -1.2027 3.1207 H 1 UNK 0.0316 22 H7 -3.5600 0.4758 2.8713 H 1 UNK 0.0316 23 H8 -1.6311 -0.6192 3.5053 H 1 UNK 0.0328 24 H9 -2.0200 -2.0219 2.4861 H 1 UNK 0.0328 25 H10 -1.4532 -0.9350 0.5552 H 1 UNK 0.0949 26 H11 -5.3496 -2.1836 1.5036 H 1 UNK 0.0621 27 H12 -6.4395 -2.1432 -0.6574 H 1 UNK 0.0618 28 H13 -5.8313 -0.4574 -2.2865 H 1 UNK 0.0618 29 H14 -4.1040 1.1581 -1.7765 H 1 UNK 0.0636 @BOND 1 13 14 ar 2 13 12 ar 3 14 6 ar 4 12 11 ar 5 6 5 1 6 6 7 ar 7 5 4 am 8 1 2 1 9 11 7 ar 10 7 8 1 11 4 10 1 12 4 3 2 13 10 2 1 14 10 9 1 15 8 9 1 16 1 15 1 17 1 16 1 18 1 17 1 19 2 18 1 20 2 19 1 21 5 20 1 22 8 21 1 23 8 22 1 24 9 23 1 25 9 24 1 26 10 25 1 27 11 26 1 28 12 27 1 29 13 28 1 30 14 29 1 @MOLECULE FDBF01229 32 33 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.0190 -0.5460 0.5330 C.3 1 UNK -0.0358 2 N 0.2250 -0.5480 1.7510 N.4 1 UNK 0.2356 3 O -0.7100 1.9630 1.5910 O.2 1 UNK -0.2693 4 C1 -1.4850 1.0890 1.1920 C.2 1 UNK 0.2654 5 N1 -2.6320 1.3650 0.4220 N.am 1 UNK -0.2806 6 C2 -3.6750 0.4110 0.1550 C.ar 1 UNK 0.0368 7 C3 -4.0700 -0.5450 1.1190 C.ar 1 UNK -0.0259 8 C4 -3.5060 -0.5320 2.5160 C.3 1 UNK -0.0204 9 C5 -2.0430 -0.9560 2.5770 C.3 1 UNK 0.0030 10 C6 -1.1980 -0.3900 1.4400 C.3 1 UNK 0.0555 11 C7 -5.0760 -1.4740 0.8060 C.ar 1 UNK -0.0568 12 C8 -5.7090 -1.4490 -0.4350 C.ar 1 UNK -0.0614 13 C9 -5.3540 -0.4870 -1.3720 C.ar 1 UNK -0.0600 14 C10 -4.3520 0.4400 -1.0780 C.ar 1 UNK -0.0402 15 C11 2.4910 -0.2070 0.8150 C.3 1 UNK -0.0245 16 H 0.9664 -1.5154 0.0831 H 1 UNK 0.0811 17 H1 0.6238 0.2024 -0.1217 H 1 UNK 0.0811 18 H2 0.5251 0.2227 2.3479 H 1 UNK 0.2021 19 H3 0.3598 -1.4386 2.2296 H 1 UNK 0.2021 20 H4 -2.7257 2.2685 0.0424 H 1 UNK 0.1550 21 H5 -4.0799 -1.2027 3.1207 H 1 UNK 0.0316 22 H6 -3.5600 0.4758 2.8713 H 1 UNK 0.0316 23 H7 -1.6311 -0.6192 3.5053 H 1 UNK 0.0328 24 H8 -2.0200 -2.0219 2.4861 H 1 UNK 0.0328 25 H9 -1.4532 -0.9350 0.5552 H 1 UNK 0.0949 26 H10 -5.3496 -2.1836 1.5036 H 1 UNK 0.0621 27 H11 -6.4395 -2.1432 -0.6574 H 1 UNK 0.0618 28 H12 -5.8313 -0.4574 -2.2865 H 1 UNK 0.0618 29 H13 -4.1040 1.1581 -1.7765 H 1 UNK 0.0636 30 H14 2.9077 -0.9440 1.4694 H 1 UNK 0.0281 31 H15 2.5530 0.7561 1.2770 H 1 UNK 0.0281 32 H16 3.0373 -0.1971 -0.1050 H 1 UNK 0.0281 @BOND 1 13 14 ar 2 13 12 ar 3 14 6 ar 4 12 11 ar 5 6 5 1 6 6 7 ar 7 5 4 am 8 1 15 1 9 1 2 1 10 11 7 ar 11 7 8 1 12 4 10 1 13 4 3 2 14 10 2 1 15 10 9 1 16 8 9 1 17 1 16 1 18 1 17 1 19 2 18 1 20 2 19 1 21 5 20 1 22 8 21 1 23 8 22 1 24 9 23 1 25 9 24 1 26 10 25 1 27 11 26 1 28 12 27 1 29 13 28 1 30 14 29 1 31 15 30 1 32 15 31 1 33 15 32 1 @MOLECULE FDBF01230 35 36 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.0190 -0.5460 0.5330 C.3 1 UNK -0.0332 2 N 0.2250 -0.5480 1.7510 N.4 1 UNK 0.2357 3 O -0.7100 1.9630 1.5910 O.2 1 UNK -0.2693 4 C1 -1.4850 1.0890 1.1920 C.2 1 UNK 0.2654 5 N1 -2.6320 1.3650 0.4220 N.am 1 UNK -0.2806 6 C2 -3.6750 0.4110 0.1550 C.ar 1 UNK 0.0368 7 C3 -4.0700 -0.5450 1.1190 C.ar 1 UNK -0.0259 8 C4 -3.5060 -0.5320 2.5160 C.3 1 UNK -0.0204 9 C5 -2.0430 -0.9560 2.5770 C.3 1 UNK 0.0030 10 C6 -1.1980 -0.3900 1.4400 C.3 1 UNK 0.0555 11 C7 -5.0760 -1.4740 0.8060 C.ar 1 UNK -0.0568 12 C8 -5.7090 -1.4490 -0.4350 C.ar 1 UNK -0.0614 13 C9 -5.3540 -0.4870 -1.3720 C.ar 1 UNK -0.0600 14 C10 -4.3520 0.4400 -1.0780 C.ar 1 UNK -0.0402 15 C11 3.4010 -0.1570 -0.4210 C.3 1 UNK -0.0605 16 C12 2.4910 -0.2070 0.8150 C.3 1 UNK -0.0154 17 H 0.9664 -1.5154 0.0831 H 1 UNK 0.0814 18 H1 0.6238 0.2024 -0.1217 H 1 UNK 0.0814 19 H2 0.5251 0.2227 2.3479 H 1 UNK 0.2021 20 H3 0.3598 -1.4386 2.2296 H 1 UNK 0.2021 21 H4 -2.7257 2.2685 0.0424 H 1 UNK 0.1550 22 H5 -4.0799 -1.2027 3.1207 H 1 UNK 0.0316 23 H6 -3.5600 0.4758 2.8713 H 1 UNK 0.0316 24 H7 -1.6311 -0.6192 3.5053 H 1 UNK 0.0328 25 H8 -2.0200 -2.0219 2.4861 H 1 UNK 0.0328 26 H9 -1.4532 -0.9350 0.5552 H 1 UNK 0.0949 27 H10 -5.3496 -2.1836 1.5036 H 1 UNK 0.0621 28 H11 -6.4395 -2.1432 -0.6574 H 1 UNK 0.0618 29 H12 -5.8313 -0.4574 -2.2865 H 1 UNK 0.0618 30 H13 -4.1040 1.1581 -1.7765 H 1 UNK 0.0636 31 H14 4.3987 0.0852 -0.1198 H 1 UNK 0.0232 32 H15 3.0418 0.5893 -1.0984 H 1 UNK 0.0232 33 H16 3.3965 -1.1107 -0.9060 H 1 UNK 0.0232 34 H17 2.5245 0.7516 1.2893 H 1 UNK 0.0314 35 H18 2.8657 -1.0010 1.4266 H 1 UNK 0.0314 @BOND 1 13 14 ar 2 13 12 ar 3 14 6 ar 4 12 11 ar 5 15 16 1 6 6 5 1 7 6 7 ar 8 5 4 am 9 1 16 1 10 1 2 1 11 11 7 ar 12 7 8 1 13 4 10 1 14 4 3 2 15 10 2 1 16 10 9 1 17 8 9 1 18 1 17 1 19 1 18 1 20 2 19 1 21 2 20 1 22 5 21 1 23 8 22 1 24 8 23 1 25 9 24 1 26 9 25 1 27 10 26 1 28 11 27 1 29 12 28 1 30 13 29 1 31 14 30 1 32 15 31 1 33 15 32 1 34 15 33 1 35 16 34 1 36 16 35 1 @MOLECULE FDBF01231 23 24 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.7100 1.9630 1.5910 O.2 1 UNK -0.2755 2 C -1.4850 1.0890 1.1920 C.2 1 UNK 0.2172 3 N -2.6320 1.3650 0.4220 N.am 1 UNK -0.2853 4 C1 -3.6750 0.4110 0.1550 C.ar 1 UNK 0.0366 5 C2 -4.0700 -0.5450 1.1190 C.ar 1 UNK -0.0261 6 C3 -3.5060 -0.5320 2.5160 C.3 1 UNK -0.0255 7 C4 -2.0430 -0.9560 2.5770 C.3 1 UNK -0.0407 8 C5 -1.1980 -0.3900 1.4400 C.3 1 UNK 0.0246 9 C6 -5.0760 -1.4740 0.8060 C.ar 1 UNK -0.0568 10 C7 -5.7090 -1.4490 -0.4350 C.ar 1 UNK -0.0614 11 C8 -5.3540 -0.4870 -1.3720 C.ar 1 UNK -0.0600 12 C9 -4.3520 0.4400 -1.0780 C.ar 1 UNK -0.0402 13 H -2.7257 2.2685 0.0424 H 1 UNK 0.1548 14 H1 -4.0799 -1.2027 3.1207 H 1 UNK 0.0314 15 H2 -3.5600 0.4758 2.8713 H 1 UNK 0.0314 16 H3 -1.9978 -2.0242 2.5334 H 1 UNK 0.0273 17 H4 -1.6411 -0.5700 3.4904 H 1 UNK 0.0273 18 H5 -0.1637 -0.5036 1.6893 H 1 UNK 0.0358 19 H6 -1.4438 -0.9273 0.5479 H 1 UNK 0.0358 20 H7 -5.3496 -2.1836 1.5036 H 1 UNK 0.0621 21 H8 -6.4395 -2.1432 -0.6574 H 1 UNK 0.0618 22 H9 -5.8313 -0.4574 -2.2865 H 1 UNK 0.0618 23 H10 -4.1040 1.1581 -1.7765 H 1 UNK 0.0636 @BOND 1 1 2 2 2 2 3 am 3 2 8 1 4 3 4 1 5 4 5 ar 6 4 12 ar 7 5 6 1 8 5 9 ar 9 6 7 1 10 7 8 1 11 9 10 ar 12 10 11 ar 13 11 12 ar 14 3 13 1 15 6 14 1 16 6 15 1 17 7 16 1 18 7 17 1 19 8 18 1 20 8 19 1 21 9 20 1 22 10 21 1 23 11 22 1 24 12 23 1 @MOLECULE FDBF01232 12 11 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.8380 0.1930 -0.7590 O.co2 1 UNK -0.5317 2 C -1.6910 -0.0440 0.3240 C.2 1 UNK 0.1271 3 O1 -1.2980 -0.1410 1.4860 O.co2 1 UNK -0.5317 4 N -3.0300 -0.1550 -0.0660 N.am 1 UNK -0.3233 5 C1 -4.0640 -0.4030 0.9290 C.3 1 UNK 0.0014 6 C2 -3.4860 -0.0350 -1.4470 C.3 1 UNK 0.0014 7 H -3.6167 -0.4722 1.8986 H 1 UNK 0.0428 8 H1 -4.5654 -1.3204 0.7013 H 1 UNK 0.0428 9 H2 -4.7696 0.4013 0.9183 H 1 UNK 0.0428 10 H3 -2.6464 0.1450 -2.0855 H 1 UNK 0.0428 11 H4 -4.1750 0.7798 -1.5256 H 1 UNK 0.0428 12 H5 -3.9709 -0.9419 -1.7426 H 1 UNK 0.0428 @BOND 1 1 2 ar 2 2 3 ar 3 2 4 am 4 4 5 1 5 4 6 1 6 5 7 1 7 5 8 1 8 5 9 1 9 6 10 1 10 6 11 1 11 6 12 1 @MOLECULE FDBF01233 16 16 0 0 0 SMALL GASTEIGER @ATOM 1 N 2.6260 -0.7230 -0.0520 N.pl3 1 UNK -0.3349 2 C 1.2900 -0.8190 -0.3930 C.3 1 UNK 0.0298 3 C1 0.5110 0.3110 -0.4090 C.2 1 UNK -0.0669 4 C2 1.0100 1.5490 -0.0970 C.2 1 UNK -0.0630 5 C3 2.3530 1.6570 0.2470 C.2 1 UNK -0.0483 6 C4 3.1480 0.5160 0.2660 C.2 1 UNK -0.0080 7 C5 3.4690 -1.9070 -0.0290 C.3 1 UNK 0.0005 8 H 0.8399 -1.4968 0.3020 H 1 UNK 0.0507 9 H1 1.3150 -1.1199 -1.4195 H 1 UNK 0.0507 10 H2 -0.4851 0.2256 -0.6648 H 1 UNK 0.0588 11 H3 0.4022 2.3828 -0.1170 H 1 UNK 0.0615 12 H4 2.7565 2.5762 0.4862 H 1 UNK 0.0630 13 H5 4.1445 0.5962 0.5219 H 1 UNK 0.0780 14 H6 2.8887 -2.7634 -0.3023 H 1 UNK 0.0428 15 H7 3.8649 -2.0439 0.9556 H 1 UNK 0.0428 16 H8 4.2739 -1.7853 -0.7234 H 1 UNK 0.0428 @BOND 1 1 2 1 2 1 6 1 3 1 7 1 4 2 3 1 5 3 4 2 6 4 5 1 7 5 6 2 8 2 8 1 9 2 9 1 10 3 10 1 11 4 11 1 12 5 12 1 13 6 13 1 14 7 14 1 15 7 15 1 16 7 16 1 @MOLECULE FDBF01234 32 35 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.8740 0.5580 -0.1390 C.ar 1 UNK 0.0006 2 C1 2.9930 -0.3420 -1.1890 C.ar 1 UNK -0.0526 3 C2 4.2180 -0.4780 -1.8420 C.ar 1 UNK -0.0611 4 C3 5.3120 0.2880 -1.4390 C.ar 1 UNK -0.0617 5 C4 5.1810 1.1900 -0.3830 C.ar 1 UNK -0.0611 6 C5 3.9560 1.3260 0.2710 C.ar 1 UNK -0.0526 7 Cl 1.2940 -4.4320 1.0960 Cl 1 UNK -0.0835 8 C6 0.5310 -2.9200 0.7890 C.ar 1 UNK 0.0417 9 C7 1.2640 -1.7370 0.8790 C.ar 1 UNK -0.0322 10 C8 0.6590 -0.4940 0.6250 C.ar 1 UNK 0.0258 11 C9 -0.7180 -0.4540 0.3300 C.ar 1 UNK 0.0585 12 N -1.4140 0.7670 0.1890 N.ar 1 UNK -0.2834 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 -0.1375 15 N2 -1.9680 2.8870 0.4230 N.ar 1 UNK -0.1324 16 C11 -1.0860 1.9730 0.7670 C.ar 1 UNK 0.1593 17 C12 0.0430 2.1250 1.7100 C.3 1 UNK 0.1004 18 N3 1.3020 1.8750 1.0350 N.2 1 UNK -0.2749 19 C13 1.5620 0.7040 0.5600 C.2 1 UNK 0.0752 20 C14 -1.4390 -1.6530 0.2070 C.ar 1 UNK -0.0357 21 C15 -0.8130 -2.8780 0.4380 C.ar 1 UNK -0.0414 22 H 2.1811 -0.9064 -1.4844 H 1 UNK 0.0624 23 H1 4.3150 -1.1453 -2.6232 H 1 UNK 0.0618 24 H2 6.2183 0.1874 -1.9222 H 1 UNK 0.0618 25 H3 5.9904 1.7569 -0.0854 H 1 UNK 0.0618 26 H4 3.8548 1.9918 1.0530 H 1 UNK 0.0624 27 H5 2.2630 -1.7747 1.1353 H 1 UNK 0.0639 28 H6 -3.1481 0.2989 -0.9665 H 1 UNK 0.1052 29 H7 -0.0715 1.4268 2.5127 H 1 UNK 0.0590 30 H8 0.0455 3.1251 2.0905 H 1 UNK 0.0590 31 H9 -2.4367 -1.6276 -0.0555 H 1 UNK 0.0639 32 H10 -1.3492 -3.7552 0.3480 H 1 UNK 0.0633 @BOND 1 3 4 ar 2 3 2 ar 3 4 5 ar 4 2 1 ar 5 13 14 ar 6 13 12 ar 7 5 6 ar 8 14 15 ar 9 1 6 ar 10 1 19 1 11 12 11 1 12 12 16 ar 13 20 11 ar 14 20 21 ar 15 11 10 ar 16 15 16 ar 17 21 8 ar 18 19 10 1 19 19 18 2 20 10 9 ar 21 16 17 1 22 8 9 ar 23 8 7 1 24 18 17 1 25 2 22 1 26 3 23 1 27 4 24 1 28 5 25 1 29 6 26 1 30 9 27 1 31 13 28 1 32 17 29 1 33 17 30 1 34 20 31 1 35 21 32 1 @MOLECULE FDBF01236 22 24 0 0 0 SMALL GASTEIGER @ATOM 1 Cl 1.2940 -4.4320 1.0960 Cl 1 UNK -0.0835 2 C 0.5310 -2.9200 0.7890 C.ar 1 UNK 0.0417 3 C1 1.2640 -1.7370 0.8790 C.ar 1 UNK -0.0328 4 C2 0.6590 -0.4940 0.6250 C.ar 1 UNK 0.0179 5 C3 -0.7180 -0.4540 0.3300 C.ar 1 UNK 0.0579 6 N -1.4140 0.7670 0.1890 N.ar 1 UNK -0.2835 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 -0.1375 9 N2 -1.9680 2.8870 0.4230 N.ar 1 UNK -0.1324 10 C5 -1.0860 1.9730 0.7670 C.ar 1 UNK 0.1592 11 C6 0.0430 2.1250 1.7100 C.3 1 UNK 0.0997 12 N3 1.3020 1.8750 1.0350 N.2 1 UNK -0.2831 13 C7 1.5620 0.7040 0.5600 C.2 1 UNK 0.0318 14 C8 -1.4390 -1.6530 0.2070 C.ar 1 UNK -0.0358 15 C9 -0.8130 -2.8780 0.4380 C.ar 1 UNK -0.0414 16 H 2.2630 -1.7747 1.1353 H 1 UNK 0.0639 17 H1 -3.1481 0.2989 -0.9665 H 1 UNK 0.1052 18 H2 -0.0715 1.4268 2.5127 H 1 UNK 0.0589 19 H3 0.0455 3.1251 2.0905 H 1 UNK 0.0589 20 H4 2.4737 0.5793 0.0928 H 1 UNK 0.0832 21 H5 -2.4367 -1.6276 -0.0555 H 1 UNK 0.0639 22 H6 -1.3492 -3.7552 0.3480 H 1 UNK 0.0633 @BOND 1 1 2 1 2 2 3 ar 3 2 15 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 8 ar 12 8 9 ar 13 9 10 ar 14 10 11 1 15 11 12 1 16 12 13 2 17 14 15 ar 18 3 16 1 19 7 17 1 20 11 18 1 21 11 19 1 22 13 20 1 23 14 21 1 24 15 22 1 @MOLECULE FDBF01237 20 20 0 0 0 SMALL GASTEIGER @ATOM 1 C 5.3430 -3.9210 -0.3250 C.3 1 UNK 0.1047 2 C1 6.2850 -4.0290 -1.5140 C.3 1 UNK -0.0156 3 C2 7.6150 -4.4570 -0.9000 C.3 1 UNK -0.0496 4 C3 7.2690 -5.1730 0.4050 C.3 1 UNK -0.0496 5 C4 5.7490 -5.1020 0.5430 C.3 1 UNK -0.0156 6 O 5.5770 -2.7100 0.3840 O.3 1 UNK -0.4473 7 C5 4.7830 -1.6490 0.0390 C.2 1 UNK 0.3979 8 O1 3.9160 -1.7040 -0.8240 O.2 1 UNK -0.2267 9 N 5.1290 -0.5450 0.8150 N.am 1 UNK -0.2950 10 H 4.3109 -3.9246 -0.6071 H 1 UNK 0.0734 11 H1 5.9349 -4.7623 -2.2102 H 1 UNK 0.0301 12 H2 6.3619 -3.1124 -2.0606 H 1 UNK 0.0301 13 H3 8.2256 -3.6007 -0.7031 H 1 UNK 0.0266 14 H4 8.1637 -5.0942 -1.5617 H 1 UNK 0.0266 15 H5 7.7394 -4.6836 1.2321 H 1 UNK 0.0266 16 H6 7.6117 -6.1866 0.3952 H 1 UNK 0.0266 17 H7 5.2946 -6.0044 0.1906 H 1 UNK 0.0301 18 H8 5.4376 -4.9857 1.5601 H 1 UNK 0.0301 19 H9 4.6537 0.3089 0.6958 H 1 UNK 0.1482 20 H10 5.8488 -0.6187 1.4826 H 1 UNK 0.1482 @BOND 1 2 3 1 2 2 1 1 3 3 4 1 4 8 7 2 5 1 6 1 6 1 5 1 7 7 6 1 8 7 9 am 9 4 5 1 10 1 10 1 11 2 11 1 12 2 12 1 13 3 13 1 14 3 14 1 15 4 15 1 16 4 16 1 17 5 17 1 18 5 18 1 19 9 19 1 20 9 20 1 @MOLECULE FDBF01238 23 24 0 0 0 SMALL GASTEIGER @ATOM 1 N 2.8070 4.4510 0.5570 N.4 1 UNK -0.3497 2 C 3.5080 3.2850 0.7710 C.3 1 UNK 0.0489 3 C1 2.9940 2.3300 -0.1080 C.3 1 UNK 0.0016 4 C2 1.9620 2.9620 -0.8570 C.3 1 UNK -0.0364 5 C3 1.8710 4.2660 -0.4240 C.3 1 UNK 0.0054 6 C4 3.5420 1.0320 -0.0950 C.3 1 UNK -0.0313 7 C5 4.5810 0.7380 0.7960 C.3 1 UNK 0.0328 8 C6 5.0740 1.7120 1.6630 C.3 1 UNK -0.0385 9 C7 4.5460 3.0060 1.6670 C.3 1 UNK -0.0359 10 C8 3.0170 5.6990 1.2590 C.3 1 UNK 0.0119 11 O 5.5770 -2.7100 0.3840 O.co2 1 UNK -0.5316 12 C9 4.7830 -1.6490 0.0390 C.2 1 UNK 0.1294 13 O1 3.9160 -1.7040 -0.8240 O.co2 1 UNK -0.5316 14 N1 5.1290 -0.5450 0.8150 N.am 1 UNK -0.3015 15 H 1.3860 2.5224 -1.5918 H 1 UNK 0.0639 16 H1 1.2129 4.9782 -0.7771 H 1 UNK 0.0809 17 H2 3.1818 0.3067 -0.7347 H 1 UNK 0.0643 18 H3 5.8405 1.4739 2.3117 H 1 UNK 0.0637 19 H4 4.9085 3.7295 2.3075 H 1 UNK 0.0639 20 H5 2.3335 6.4350 0.8902 H 1 UNK 0.0456 21 H6 4.0210 6.0331 1.0999 H 1 UNK 0.0456 22 H7 2.8518 5.5516 2.3058 H 1 UNK 0.0456 23 H8 5.8565 -0.6892 1.4625 H 1 UNK 0.1533 @BOND 1 4 5 1 2 4 3 1 3 13 12 ar 4 5 1 1 5 3 6 1 6 3 2 1 7 6 7 1 8 12 11 ar 9 12 14 am 10 1 2 1 11 1 10 1 12 2 9 1 13 7 14 1 14 7 8 1 15 8 9 1 16 4 15 1 17 5 16 1 18 6 17 1 19 8 18 1 20 9 19 1 21 10 20 1 22 10 21 1 23 10 22 1 24 14 23 1 @MOLECULE FDBF01239 22 23 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.1330 2.3420 -1.9090 C.3 1 UNK -0.0377 2 N 2.8070 4.4510 0.5570 N.4 1 UNK -0.3494 3 C1 3.5080 3.2850 0.7710 C.3 1 UNK 0.0491 4 C2 2.9940 2.3300 -0.1080 C.3 1 UNK 0.0027 5 C3 1.9620 2.9620 -0.8570 C.3 1 UNK -0.0252 6 C4 1.8710 4.2660 -0.4240 C.3 1 UNK 0.0083 7 C5 3.5420 1.0320 -0.0950 C.3 1 UNK -0.0523 8 C6 4.5810 0.7380 0.7960 C.3 1 UNK -0.0611 9 C7 5.0740 1.7120 1.6630 C.3 1 UNK -0.0598 10 C8 4.5460 3.0060 1.6670 C.3 1 UNK -0.0376 11 C9 3.0170 5.6990 1.2590 C.3 1 UNK 0.0119 12 H 0.4422 3.0644 -2.2908 H 1 UNK 0.0278 13 H1 0.5930 1.5153 -1.4967 H 1 UNK 0.0278 14 H2 1.7627 1.9967 -2.7022 H 1 UNK 0.0278 15 H3 1.2129 4.9782 -0.7771 H 1 UNK 0.0812 16 H4 3.1818 0.3067 -0.7347 H 1 UNK 0.0624 17 H5 4.9867 -0.2108 0.8112 H 1 UNK 0.0618 18 H6 5.8405 1.4739 2.3117 H 1 UNK 0.0618 19 H7 4.9085 3.7295 2.3075 H 1 UNK 0.0638 20 H8 2.3335 6.4350 0.8902 H 1 UNK 0.0456 21 H9 4.0210 6.0331 1.0999 H 1 UNK 0.0456 22 H10 2.8518 5.5516 2.3058 H 1 UNK 0.0456 @BOND 1 1 5 1 2 5 6 1 3 5 4 1 4 6 2 1 5 4 7 1 6 4 3 1 7 7 8 1 8 2 3 1 9 2 11 1 10 3 10 1 11 8 9 1 12 9 10 1 13 1 12 1 14 1 13 1 15 1 14 1 16 6 15 1 17 7 16 1 18 8 17 1 19 9 18 1 20 10 19 1 21 11 20 1 22 11 21 1 23 11 22 1 @MOLECULE FDBF01240 26 27 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.1330 2.3420 -1.9090 C.3 1 UNK -0.0377 2 N 2.8070 4.4510 0.5570 N.4 1 UNK -0.3494 3 C1 3.5080 3.2850 0.7710 C.3 1 UNK 0.0492 4 C2 2.9940 2.3300 -0.1080 C.3 1 UNK 0.0045 5 C3 1.9620 2.9620 -0.8570 C.3 1 UNK -0.0252 6 C4 1.8710 4.2660 -0.4240 C.3 1 UNK 0.0083 7 C5 3.5420 1.0320 -0.0950 C.3 1 UNK -0.0311 8 C6 4.5810 0.7380 0.7960 C.3 1 UNK 0.0328 9 C7 5.0740 1.7120 1.6630 C.3 1 UNK -0.0385 10 C8 4.5460 3.0060 1.6670 C.3 1 UNK -0.0359 11 C9 3.0170 5.6990 1.2590 C.3 1 UNK 0.0119 12 O 5.5770 -2.7100 0.3840 O.co2 1 UNK -0.5316 13 C10 4.7830 -1.6490 0.0390 C.2 1 UNK 0.1294 14 O1 3.9160 -1.7040 -0.8240 O.co2 1 UNK -0.5316 15 N1 5.1290 -0.5450 0.8150 N.am 1 UNK -0.3015 16 H 0.4422 3.0644 -2.2908 H 1 UNK 0.0278 17 H1 0.5930 1.5153 -1.4967 H 1 UNK 0.0278 18 H2 1.7627 1.9967 -2.7022 H 1 UNK 0.0278 19 H3 1.2129 4.9782 -0.7771 H 1 UNK 0.0812 20 H4 3.1818 0.3067 -0.7347 H 1 UNK 0.0643 21 H5 5.8405 1.4739 2.3117 H 1 UNK 0.0637 22 H6 4.9085 3.7295 2.3075 H 1 UNK 0.0639 23 H7 2.3335 6.4350 0.8902 H 1 UNK 0.0456 24 H8 4.0210 6.0331 1.0999 H 1 UNK 0.0456 25 H9 2.8518 5.5516 2.3058 H 1 UNK 0.0456 26 H10 5.8565 -0.6892 1.4625 H 1 UNK 0.1533 @BOND 1 1 5 1 2 5 6 1 3 5 4 1 4 14 13 ar 5 6 2 1 6 4 7 1 7 4 3 1 8 7 8 1 9 13 12 ar 10 13 15 am 11 2 3 1 12 2 11 1 13 3 10 1 14 8 15 1 15 8 9 1 16 9 10 1 17 1 16 1 18 1 17 1 19 1 18 1 20 6 19 1 21 7 20 1 22 9 21 1 23 10 22 1 24 11 23 1 25 11 24 1 26 11 25 1 27 15 26 1 @MOLECULE FDBF01241 37 39 0 0 0 SMALL GASTEIGER @ATOM 1 C 5.3430 -3.9210 -0.3250 C.3 1 UNK 0.1047 2 C1 6.2850 -4.0290 -1.5140 C.3 1 UNK -0.0156 3 C2 7.6150 -4.4570 -0.9000 C.3 1 UNK -0.0496 4 C3 7.2690 -5.1730 0.4050 C.3 1 UNK -0.0496 5 C4 5.7490 -5.1020 0.5430 C.3 1 UNK -0.0156 6 N 2.8070 4.4510 0.5570 N.4 1 UNK -0.3497 7 C5 3.5080 3.2850 0.7710 C.3 1 UNK 0.0489 8 C6 2.9940 2.3300 -0.1080 C.3 1 UNK 0.0016 9 C7 1.9620 2.9620 -0.8570 C.3 1 UNK -0.0364 10 C8 1.8710 4.2660 -0.4240 C.3 1 UNK 0.0054 11 C9 3.5420 1.0320 -0.0950 C.3 1 UNK -0.0312 12 C10 4.5810 0.7380 0.7960 C.3 1 UNK 0.0371 13 C11 5.0740 1.7120 1.6630 C.3 1 UNK -0.0384 14 C12 4.5460 3.0060 1.6670 C.3 1 UNK -0.0359 15 C13 3.0170 5.6990 1.2590 C.3 1 UNK 0.0119 16 O 5.5770 -2.7100 0.3840 O.3 1 UNK -0.4469 17 C14 4.7830 -1.6490 0.0390 C.2 1 UNK 0.4048 18 O1 3.9160 -1.7040 -0.8240 O.2 1 UNK -0.2261 19 N1 5.1290 -0.5450 0.8150 N.am 1 UNK -0.2511 20 H 4.3109 -3.9246 -0.6071 H 1 UNK 0.0734 21 H1 5.9349 -4.7623 -2.2102 H 1 UNK 0.0301 22 H2 6.3619 -3.1124 -2.0606 H 1 UNK 0.0301 23 H3 8.2256 -3.6007 -0.7031 H 1 UNK 0.0266 24 H4 8.1637 -5.0942 -1.5617 H 1 UNK 0.0266 25 H5 7.7394 -4.6836 1.2321 H 1 UNK 0.0266 26 H6 7.6117 -6.1866 0.3952 H 1 UNK 0.0266 27 H7 5.2946 -6.0044 0.1906 H 1 UNK 0.0301 28 H8 5.4376 -4.9857 1.5601 H 1 UNK 0.0301 29 H9 1.3860 2.5224 -1.5918 H 1 UNK 0.0639 30 H10 1.2129 4.9782 -0.7771 H 1 UNK 0.0809 31 H11 3.1818 0.3067 -0.7347 H 1 UNK 0.0643 32 H12 5.8405 1.4739 2.3117 H 1 UNK 0.0637 33 H13 4.9085 3.7295 2.3075 H 1 UNK 0.0639 34 H14 2.3335 6.4350 0.8902 H 1 UNK 0.0456 35 H15 4.0210 6.0331 1.0999 H 1 UNK 0.0456 36 H16 2.8518 5.5516 2.3058 H 1 UNK 0.0456 37 H17 5.8565 -0.6892 1.4625 H 1 UNK 0.1582 @BOND 1 2 3 1 2 2 1 1 3 3 4 1 4 9 10 1 5 9 8 1 6 18 17 2 7 10 6 1 8 1 16 1 9 1 5 1 10 8 11 1 11 8 7 1 12 11 12 1 13 17 16 1 14 17 19 am 15 4 5 1 16 6 7 1 17 6 15 1 18 7 14 1 19 12 19 1 20 12 13 1 21 13 14 1 22 1 20 1 23 2 21 1 24 2 22 1 25 3 23 1 26 3 24 1 27 4 25 1 28 4 26 1 29 5 27 1 30 5 28 1 31 9 29 1 32 10 30 1 33 11 31 1 34 13 32 1 35 14 33 1 36 15 34 1 37 15 35 1 38 15 36 1 39 19 37 1 @MOLECULE FDBF01242 40 42 0 0 0 SMALL GASTEIGER @ATOM 1 C 5.3430 -3.9210 -0.3250 C.3 1 UNK 0.1047 2 C1 6.2850 -4.0290 -1.5140 C.3 1 UNK -0.0156 3 C2 7.6150 -4.4570 -0.9000 C.3 1 UNK -0.0496 4 C3 7.2690 -5.1730 0.4050 C.3 1 UNK -0.0496 5 C4 5.7490 -5.1020 0.5430 C.3 1 UNK -0.0156 6 C5 1.1330 2.3420 -1.9090 C.3 1 UNK -0.0377 7 N 2.8070 4.4510 0.5570 N.4 1 UNK -0.3494 8 C6 3.5080 3.2850 0.7710 C.3 1 UNK 0.0492 9 C7 2.9940 2.3300 -0.1080 C.3 1 UNK 0.0045 10 C8 1.9620 2.9620 -0.8570 C.3 1 UNK -0.0252 11 C9 1.8710 4.2660 -0.4240 C.3 1 UNK 0.0083 12 C10 3.5420 1.0320 -0.0950 C.3 1 UNK -0.0310 13 C11 4.5810 0.7380 0.7960 C.3 1 UNK 0.0371 14 C12 5.0740 1.7120 1.6630 C.3 1 UNK -0.0384 15 C13 4.5460 3.0060 1.6670 C.3 1 UNK -0.0359 16 C14 3.0170 5.6990 1.2590 C.3 1 UNK 0.0119 17 O 5.5770 -2.7100 0.3840 O.3 1 UNK -0.4469 18 C15 4.7830 -1.6490 0.0390 C.2 1 UNK 0.4048 19 O1 3.9160 -1.7040 -0.8240 O.2 1 UNK -0.2261 20 N1 5.1290 -0.5450 0.8150 N.am 1 UNK -0.2511 21 H 4.3109 -3.9246 -0.6071 H 1 UNK 0.0734 22 H1 5.9349 -4.7623 -2.2102 H 1 UNK 0.0301 23 H2 6.3619 -3.1124 -2.0606 H 1 UNK 0.0301 24 H3 8.2256 -3.6007 -0.7031 H 1 UNK 0.0266 25 H4 8.1637 -5.0942 -1.5617 H 1 UNK 0.0266 26 H5 7.7394 -4.6836 1.2321 H 1 UNK 0.0266 27 H6 7.6117 -6.1866 0.3952 H 1 UNK 0.0266 28 H7 5.2946 -6.0044 0.1906 H 1 UNK 0.0301 29 H8 5.4376 -4.9857 1.5601 H 1 UNK 0.0301 30 H9 0.4422 3.0644 -2.2908 H 1 UNK 0.0278 31 H10 0.5930 1.5153 -1.4967 H 1 UNK 0.0278 32 H11 1.7627 1.9967 -2.7022 H 1 UNK 0.0278 33 H12 1.2129 4.9782 -0.7771 H 1 UNK 0.0812 34 H13 3.1818 0.3067 -0.7347 H 1 UNK 0.0643 35 H14 5.8405 1.4739 2.3117 H 1 UNK 0.0637 36 H15 4.9085 3.7295 2.3075 H 1 UNK 0.0639 37 H16 2.3335 6.4350 0.8902 H 1 UNK 0.0456 38 H17 4.0210 6.0331 1.0999 H 1 UNK 0.0456 39 H18 2.8518 5.5516 2.3058 H 1 UNK 0.0456 40 H19 5.8565 -0.6892 1.4625 H 1 UNK 0.1582 @BOND 1 6 10 1 2 2 3 1 3 2 1 1 4 3 4 1 5 10 11 1 6 10 9 1 7 19 18 2 8 11 7 1 9 1 17 1 10 1 5 1 11 9 12 1 12 9 8 1 13 12 13 1 14 18 17 1 15 18 20 am 16 4 5 1 17 7 8 1 18 7 16 1 19 8 15 1 20 13 20 1 21 13 14 1 22 14 15 1 23 1 21 1 24 2 22 1 25 2 23 1 26 3 24 1 27 3 25 1 28 4 26 1 29 4 27 1 30 5 28 1 31 5 29 1 32 6 30 1 33 6 31 1 34 6 32 1 35 11 33 1 36 12 34 1 37 14 35 1 38 15 36 1 39 16 37 1 40 16 38 1 41 16 39 1 42 20 40 1 @MOLECULE FDBF01243 36 38 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.0880 1.7530 -1.2320 C.ar 1 UNK -0.0430 2 C1 -1.2470 2.5120 -1.0670 C.ar 1 UNK -0.0583 3 C2 -2.3630 1.9540 -0.4440 C.ar 1 UNK -0.0615 4 C3 -2.3210 0.6370 0.0150 C.ar 1 UNK -0.0617 5 C4 -1.1620 -0.1210 -0.1510 C.ar 1 UNK -0.0615 6 C5 -0.0460 0.4370 -0.7740 C.ar 1 UNK -0.0583 7 C6 1.1330 2.3420 -1.9090 C.3 1 UNK -0.0004 8 N 2.8070 4.4510 0.5570 N.4 1 UNK -0.3494 9 C7 3.5080 3.2850 0.7710 C.3 1 UNK 0.0492 10 C8 2.9940 2.3300 -0.1080 C.3 1 UNK 0.0051 11 C9 1.9620 2.9620 -0.8570 C.3 1 UNK -0.0178 12 C10 1.8710 4.2660 -0.4240 C.3 1 UNK 0.0089 13 C11 3.5420 1.0320 -0.0950 C.3 1 UNK -0.0311 14 C12 4.5810 0.7380 0.7960 C.3 1 UNK 0.0328 15 C13 5.0740 1.7120 1.6630 C.3 1 UNK -0.0385 16 C14 4.5460 3.0060 1.6670 C.3 1 UNK -0.0359 17 C15 3.0170 5.6990 1.2590 C.3 1 UNK 0.0119 18 O 5.5770 -2.7100 0.3840 O.co2 1 UNK -0.5316 19 C16 4.7830 -1.6490 0.0390 C.2 1 UNK 0.1294 20 O1 3.9160 -1.7040 -0.8240 O.co2 1 UNK -0.5316 21 N1 5.1290 -0.5450 0.8150 N.am 1 UNK -0.3015 22 H -1.2785 3.4862 -1.4059 H 1 UNK 0.0620 23 H1 -3.2203 2.5154 -0.3224 H 1 UNK 0.0618 24 H2 -3.1465 0.2243 0.4768 H 1 UNK 0.0618 25 H3 -1.1303 -1.0954 0.1874 H 1 UNK 0.0618 26 H4 0.8112 -0.1245 -0.8960 H 1 UNK 0.0620 27 H5 0.8349 3.0808 -2.6233 H 1 UNK 0.0362 28 H6 1.6823 1.5833 -2.4261 H 1 UNK 0.0362 29 H7 1.2129 4.9782 -0.7771 H 1 UNK 0.0812 30 H8 3.1818 0.3067 -0.7347 H 1 UNK 0.0643 31 H9 5.8405 1.4739 2.3117 H 1 UNK 0.0637 32 H10 4.9085 3.7295 2.3075 H 1 UNK 0.0639 33 H11 2.3335 6.4350 0.8902 H 1 UNK 0.0456 34 H12 4.0210 6.0331 1.0999 H 1 UNK 0.0456 35 H13 2.8518 5.5516 2.3058 H 1 UNK 0.0456 36 H14 5.8565 -0.6892 1.4625 H 1 UNK 0.1533 @BOND 1 7 1 1 2 7 11 1 3 1 2 ar 4 1 6 ar 5 2 3 ar 6 11 12 1 7 11 10 1 8 20 19 ar 9 6 5 ar 10 3 4 ar 11 12 8 1 12 5 4 ar 13 10 13 1 14 10 9 1 15 13 14 1 16 19 18 ar 17 19 21 am 18 8 9 1 19 8 17 1 20 9 16 1 21 14 21 1 22 14 15 1 23 15 16 1 24 2 22 1 25 3 23 1 26 4 24 1 27 5 25 1 28 6 26 1 29 7 27 1 30 7 28 1 31 12 29 1 32 13 30 1 33 15 31 1 34 16 32 1 35 17 33 1 36 17 34 1 37 17 35 1 38 21 36 1 @MOLECULE FDBF01244 19 20 0 0 0 SMALL GASTEIGER @ATOM 1 N 2.8070 4.4510 0.5570 N.4 1 UNK -0.3497 2 C 3.5080 3.2850 0.7710 C.3 1 UNK 0.0488 3 C1 2.9940 2.3300 -0.1080 C.3 1 UNK -0.0002 4 C2 1.9620 2.9620 -0.8570 C.3 1 UNK -0.0365 5 C3 1.8710 4.2660 -0.4240 C.3 1 UNK 0.0054 6 C4 3.5420 1.0320 -0.0950 C.3 1 UNK -0.0526 7 C5 4.5810 0.7380 0.7960 C.3 1 UNK -0.0611 8 C6 5.0740 1.7120 1.6630 C.3 1 UNK -0.0598 9 C7 4.5460 3.0060 1.6670 C.3 1 UNK -0.0376 10 C8 3.0170 5.6990 1.2590 C.3 1 UNK 0.0119 11 H 1.3860 2.5224 -1.5918 H 1 UNK 0.0639 12 H1 1.2129 4.9782 -0.7771 H 1 UNK 0.0809 13 H2 3.1818 0.3067 -0.7347 H 1 UNK 0.0624 14 H3 4.9867 -0.2108 0.8112 H 1 UNK 0.0618 15 H4 5.8405 1.4739 2.3117 H 1 UNK 0.0618 16 H5 4.9085 3.7295 2.3075 H 1 UNK 0.0638 17 H6 3.8042 5.5782 1.9736 H 1 UNK 0.0456 18 H7 2.1166 5.9799 1.7643 H 1 UNK 0.0456 19 H8 3.2855 6.4616 0.5582 H 1 UNK 0.0456 @BOND 1 1 2 1 2 1 5 1 3 1 10 1 4 2 3 1 5 2 9 1 6 3 4 1 7 3 6 1 8 4 5 1 9 6 7 1 10 7 8 1 11 8 9 1 12 4 11 1 13 5 12 1 14 6 13 1 15 7 14 1 16 8 15 1 17 9 16 1 18 10 17 1 19 10 18 1 20 10 19 1 @MOLECULE FDBF01245 15 15 0 0 0 SMALL GASTEIGER @ATOM 1 C 5.3430 -3.9210 -0.3250 C.3 1 UNK -0.0531 2 C1 6.2850 -4.0290 -1.5140 C.3 1 UNK -0.0531 3 C2 7.6150 -4.4570 -0.9000 C.3 1 UNK -0.0531 4 C3 7.2690 -5.1730 0.4050 C.3 1 UNK -0.0531 5 C4 5.7490 -5.1020 0.5430 C.3 1 UNK -0.0531 6 H 4.3222 -4.0045 -0.6346 H 1 UNK 0.0265 7 H1 5.4117 -2.9817 0.1828 H 1 UNK 0.0265 8 H2 6.3816 -3.0851 -2.0086 H 1 UNK 0.0265 9 H3 5.9343 -4.7182 -2.2536 H 1 UNK 0.0265 10 H4 8.2256 -3.6007 -0.7031 H 1 UNK 0.0265 11 H5 8.1637 -5.0942 -1.5617 H 1 UNK 0.0265 12 H6 7.7394 -4.6836 1.2321 H 1 UNK 0.0265 13 H7 7.6117 -6.1866 0.3952 H 1 UNK 0.0265 14 H8 5.2946 -6.0044 0.1906 H 1 UNK 0.0265 15 H9 5.4376 -4.9857 1.5601 H 1 UNK 0.0265 @BOND 1 1 2 1 2 1 5 1 3 2 3 1 4 3 4 1 5 4 5 1 6 1 6 1 7 1 7 1 8 2 8 1 9 2 9 1 10 3 10 1 11 3 11 1 12 4 12 1 13 4 13 1 14 5 14 1 15 5 15 1 @MOLECULE FDBF01246 10 9 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.4240 1.3280 0.0000 O.2 1 UNK -0.2740 2 C -0.4340 0.0980 -0.0040 C.2 1 UNK 0.2323 3 N 0.6740 -0.7070 -0.0030 N.am 1 UNK -0.1977 4 O1 1.9090 -0.0430 0.0030 O.3 1 UNK -0.2952 5 C1 -1.7250 -0.6760 0.0030 C.3 1 UNK 0.0141 6 H 0.6076 -1.6893 -0.0063 H 1 UNK 0.1822 7 H1 1.7607 0.9156 0.0055 H 1 UNK 0.2414 8 H2 -2.5496 0.0058 0.0019 H 1 UNK 0.0323 9 H3 -1.7693 -1.2878 0.8797 H 1 UNK 0.0323 10 H4 -1.7738 -1.2962 -0.8676 H 1 UNK 0.0323 @BOND 1 1 2 2 2 2 3 am 3 2 5 1 4 3 4 1 5 3 6 1 6 4 7 1 7 5 8 1 8 5 9 1 9 5 10 1 @MOLECULE FDBF01247 20 22 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.9260 -0.6840 0.1850 O.2 1 UNK -0.4628 2 C 1.6640 -0.1760 0.1120 C.ar 1 UNK 0.1383 3 C1 1.7100 1.2080 -0.0340 C.ar 1 UNK 0.0209 4 C2 0.4980 1.9200 -0.1280 C.ar 1 UNK -0.0403 5 C3 -0.7110 1.2100 -0.0700 C.ar 1 UNK 0.0184 6 C4 -0.6940 -0.1770 0.0780 C.ar 1 UNK 0.1426 7 O1 -1.9070 -0.9020 0.1370 O.2 1 UNK -0.4220 8 C5 -3.1440 -0.2730 0.0520 C.ar 1 UNK 0.3372 9 O2 -4.1970 -0.8990 0.1040 O.2 1 UNK -0.2452 10 C6 -3.1330 1.1930 -0.1030 C.ar 1 UNK 0.0236 11 C7 -1.9940 1.8880 -0.1610 C.ar 1 UNK -0.0443 12 C8 0.4870 -0.9180 0.1740 C.ar 1 UNK 0.0243 13 C9 3.0890 1.5470 -0.0500 C.ar 1 UNK -0.0161 14 C10 3.7810 0.3670 0.0860 C.ar 1 UNK 0.0931 15 H 0.4993 2.9462 -0.2376 H 1 UNK 0.0632 16 H1 -4.0313 1.6967 -0.1686 H 1 UNK 0.0689 17 H2 -2.0247 2.9136 -0.2712 H 1 UNK 0.0627 18 H3 0.4870 -1.9442 0.2833 H 1 UNK 0.0692 19 H4 3.4919 2.4923 -0.1450 H 1 UNK 0.0655 20 H5 4.8099 0.2901 0.1097 H 1 UNK 0.1029 @BOND 1 1 2 ar 2 1 14 ar 3 2 3 ar 4 2 12 ar 5 3 4 ar 6 3 13 ar 7 4 5 ar 8 5 6 ar 9 5 11 ar 10 6 7 ar 11 6 12 ar 12 7 8 ar 13 8 9 2 14 8 10 ar 15 10 11 ar 16 13 14 ar 17 4 15 1 18 10 16 1 19 11 17 1 20 12 18 1 21 13 19 1 22 14 20 1 @MOLECULE FDBF01248 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 -0.8464 -0.0596 -0.0006 H 1 UNK 0.1113 @BOND 1 3 2 1 2 4 5 1 3 2 5 1 4 2 1 1 5 5 7 1 6 5 6 1 7 2 8 1 @MOLECULE FDBF01249 16 15 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.8020 0.9290 0.1800 C.3 1 UNK -0.0416 2 C1 6.8610 -1.1040 -0.0350 C.3 1 UNK 0.0707 3 C2 4.6830 -0.2420 -0.2240 C.3 1 UNK 0.0449 4 O 5.9850 -0.0400 0.3100 O.3 1 UNK -0.3778 5 C3 8.2350 -0.8200 0.5410 C.3 1 UNK 0.0676 6 O1 8.7310 0.3910 -0.0160 O.3 1 UNK -0.3927 7 H 2.8181 0.7885 -0.2164 H 1 UNK 0.0252 8 H1 4.2160 1.8368 -0.2065 H 1 UNK 0.0252 9 H2 3.7517 0.9860 1.2473 H 1 UNK 0.0252 10 H3 6.9279 -1.1824 -1.1000 H 1 UNK 0.0583 11 H4 6.4859 -2.0239 0.3624 H 1 UNK 0.0583 12 H5 4.7368 -0.3005 -1.2910 H 1 UNK 0.0557 13 H6 4.2718 -1.1545 0.1545 H 1 UNK 0.0557 14 H7 8.8983 -1.6240 0.2990 H 1 UNK 0.0580 15 H8 8.1681 -0.7271 1.6049 H 1 UNK 0.0580 16 H9 8.7902 0.3030 -0.9802 H 1 UNK 0.2095 @BOND 1 3 1 1 2 3 4 1 3 2 4 1 4 2 5 1 5 6 5 1 6 1 7 1 7 1 8 1 8 1 9 1 9 2 10 1 10 2 11 1 11 3 12 1 12 3 13 1 13 5 14 1 14 5 15 1 15 6 16 1 @MOLECULE FDBF01252 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 O -1.2630 -0.8200 1.0710 O.3 1 UNK -0.5037 2 N 2.2980 -0.0460 1.0830 N.ar 1 UNK -0.2401 3 C 1.0000 -0.1270 1.4420 C.ar 1 UNK 0.0722 4 C1 0.0330 -0.7550 0.6850 C.ar 1 UNK 0.1529 5 C2 0.4700 -1.3160 -0.4970 C.ar 1 UNK 0.0722 6 N1 1.7520 -1.2730 -0.9180 N.ar 1 UNK -0.2401 7 C3 2.6000 -0.6320 -0.0920 C.ar 1 UNK 0.1161 8 H -1.8918 -1.2555 0.5298 H 1 UNK 0.2923 9 H1 0.7142 0.3058 2.3342 H 1 UNK 0.0868 10 H2 -0.2223 -1.7958 -1.0933 H 1 UNK 0.0868 11 H3 3.5867 -0.5844 -0.3907 H 1 UNK 0.1047 @BOND 1 6 5 ar 2 6 7 ar 3 5 4 ar 4 7 2 ar 5 4 1 1 6 4 3 ar 7 2 3 ar 8 1 8 1 9 3 9 1 10 5 10 1 11 7 11 1 @MOLECULE FDBF01253 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.4210 -1.9610 -1.3140 O.2 1 UNK -0.2733 2 N 2.2980 -0.0460 1.0830 N.2 1 UNK -0.2500 3 C 1.0000 -0.1270 1.4420 C.2 1 UNK 0.0154 4 C1 0.0330 -0.7550 0.6850 C.3 1 UNK 0.0615 5 C2 0.4700 -1.3160 -0.4970 C.2 1 UNK 0.2427 6 N1 1.7520 -1.2730 -0.9180 N.am 1 UNK -0.1687 7 C3 2.6000 -0.6320 -0.0920 C.2 1 UNK 0.1084 8 H 0.7142 0.3058 2.3342 H 1 UNK 0.0787 9 H1 -0.3958 -1.5341 1.2800 H 1 UNK 0.0417 10 H2 -0.6614 0.0097 0.4059 H 1 UNK 0.0417 11 H3 3.5867 -0.5844 -0.3907 H 1 UNK 0.1019 @BOND 1 1 5 2 2 6 5 1 3 6 7 2 4 5 4 1 5 7 2 1 6 4 3 1 7 2 3 2 8 3 8 1 9 4 9 1 10 4 10 1 11 7 11 1 @MOLECULE FDBF01254 14 14 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.4210 -1.9610 -1.3140 O.3 1 UNK -0.4796 2 C 0.0970 -2.5160 -2.5170 C.3 1 UNK 0.0804 3 N 2.2980 -0.0460 1.0830 N.ar 1 UNK -0.2435 4 C1 1.0000 -0.1270 1.4420 C.ar 1 UNK 0.0343 5 C2 0.0330 -0.7550 0.6850 C.ar 1 UNK 0.0181 6 C3 0.4700 -1.3160 -0.4970 C.ar 1 UNK 0.2173 7 N1 1.7520 -1.2730 -0.9180 N.ar 1 UNK -0.2014 8 C4 2.6000 -0.6320 -0.0920 C.ar 1 UNK 0.1197 9 H -0.6939 -2.9883 -3.0614 H 1 UNK 0.0660 10 H1 0.8492 -3.2395 -2.2811 H 1 UNK 0.0660 11 H2 0.5253 -1.7377 -3.1134 H 1 UNK 0.0660 12 H3 0.7142 0.3058 2.3342 H 1 UNK 0.0832 13 H4 -0.9537 -0.8021 0.9836 H 1 UNK 0.0686 14 H5 3.5867 -0.5844 -0.3907 H 1 UNK 0.1048 @BOND 1 2 1 1 2 1 6 1 3 7 6 ar 4 7 8 ar 5 6 5 ar 6 8 3 ar 7 5 4 ar 8 3 4 ar 9 2 9 1 10 2 10 1 11 2 11 1 12 4 12 1 13 5 13 1 14 8 14 1 @MOLECULE FDBF01255 21 22 0 0 0 SMALL GASTEIGER @ATOM 1 O -1.2630 -0.8200 1.0710 O.3 1 UNK -0.4530 2 C -1.8260 -2.0750 1.2540 C.ar 1 UNK 0.1286 3 C1 -2.9320 -2.4730 0.5030 C.ar 1 UNK -0.0193 4 C2 -3.4880 -3.7370 0.6950 C.ar 1 UNK -0.0583 5 C3 -2.9390 -4.6050 1.6400 C.ar 1 UNK -0.0615 6 C4 -1.8330 -4.2070 2.3910 C.ar 1 UNK -0.0583 7 C5 -1.2760 -2.9430 2.1980 C.ar 1 UNK -0.0193 8 N 2.2980 -0.0460 1.0830 N.ar 1 UNK -0.2401 9 C6 1.0000 -0.1270 1.4420 C.ar 1 UNK 0.0730 10 C7 0.0330 -0.7550 0.6850 C.ar 1 UNK 0.1644 11 C8 0.4700 -1.3160 -0.4970 C.ar 1 UNK 0.0730 12 N1 1.7520 -1.2730 -0.9180 N.ar 1 UNK -0.2401 13 C9 2.6000 -0.6320 -0.0920 C.ar 1 UNK 0.1161 14 H -3.3390 -1.8313 -0.1953 H 1 UNK 0.0654 15 H1 -4.3057 -4.0309 0.1382 H 1 UNK 0.0619 16 H2 -3.3509 -5.5404 1.7830 H 1 UNK 0.0618 17 H3 -1.4266 -4.8483 3.0900 H 1 UNK 0.0619 18 H4 -0.4571 -2.6497 2.7533 H 1 UNK 0.0654 19 H5 0.7142 0.3058 2.3342 H 1 UNK 0.0868 20 H6 -0.2223 -1.7958 -1.0933 H 1 UNK 0.0868 21 H7 3.5867 -0.5844 -0.3907 H 1 UNK 0.1047 @BOND 1 12 11 ar 2 12 13 ar 3 11 10 ar 4 13 8 ar 5 3 4 ar 6 3 2 ar 7 10 1 1 8 10 9 ar 9 4 5 ar 10 1 2 1 11 8 9 ar 12 2 7 ar 13 5 6 ar 14 7 6 ar 15 3 14 1 16 4 15 1 17 5 16 1 18 6 17 1 19 7 18 1 20 9 19 1 21 11 20 1 22 13 21 1 @MOLECULE FDBF01256 22 23 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.4210 -1.9610 -1.3140 O.2 1 UNK -0.2691 2 O1 -1.2630 -0.8200 1.0710 O.3 1 UNK -0.4739 3 C -1.8260 -2.0750 1.2540 C.ar 1 UNK 0.1222 4 C1 -2.9320 -2.4730 0.5030 C.ar 1 UNK -0.0199 5 C2 -3.4880 -3.7370 0.6950 C.ar 1 UNK -0.0583 6 C3 -2.9390 -4.6050 1.6400 C.ar 1 UNK -0.0615 7 C4 -1.8330 -4.2070 2.3910 C.ar 1 UNK -0.0583 8 C5 -1.2760 -2.9430 2.1980 C.ar 1 UNK -0.0199 9 N 2.2980 -0.0460 1.0830 N.2 1 UNK -0.2463 10 C6 1.0000 -0.1270 1.4420 C.2 1 UNK 0.0558 11 C7 0.0330 -0.7550 0.6850 C.3 1 UNK 0.2123 12 C8 0.4700 -1.3160 -0.4970 C.2 1 UNK 0.2838 13 N1 1.7520 -1.2730 -0.9180 N.am 1 UNK -0.1655 14 C9 2.6000 -0.6320 -0.0920 C.2 1 UNK 0.1087 15 H -3.3390 -1.8313 -0.1953 H 1 UNK 0.0654 16 H1 -4.3057 -4.0309 0.1382 H 1 UNK 0.0619 17 H2 -3.3509 -5.5404 1.7830 H 1 UNK 0.0618 18 H3 -1.4266 -4.8483 3.0900 H 1 UNK 0.0619 19 H4 -0.4571 -2.6497 2.7533 H 1 UNK 0.0654 20 H5 0.7142 0.3058 2.3342 H 1 UNK 0.0826 21 H6 -0.9676 -0.7648 1.0639 H 1 UNK 0.0894 22 H7 3.5867 -0.5844 -0.3907 H 1 UNK 0.1019 @BOND 1 1 12 2 2 13 12 1 3 13 14 2 4 12 11 1 5 14 9 1 6 4 5 ar 7 4 3 ar 8 11 2 1 9 11 10 1 10 5 6 ar 11 2 3 1 12 9 10 2 13 3 8 ar 14 6 7 ar 15 8 7 ar 16 4 15 1 17 5 16 1 18 6 17 1 19 7 18 1 20 8 19 1 21 10 20 1 22 11 21 1 23 14 22 1 @MOLECULE FDBF01258 19 19 0 0 0 SMALL GASTEIGER @ATOM 1 O -3.3800 -1.2240 1.0720 O.2 1 UNK -0.2756 2 C -2.1610 -1.1020 1.0670 C.2 1 UNK 0.2156 3 N -1.2530 -1.9230 1.7380 N.am 1 UNK -0.3017 4 C1 0.1180 -1.5700 1.4880 C.3 1 UNK 0.0151 5 C2 0.0100 -0.1150 1.0500 C.3 1 UNK -0.0289 6 C3 -1.3530 -0.0420 0.2550 C.3 1 UNK 0.0256 7 C4 -1.6000 -3.1040 2.4990 C.3 1 UNK 0.0118 8 C5 -1.5900 -4.3460 1.6330 C.3 1 UNK -0.0493 9 H 0.7092 -1.6638 2.3749 H 1 UNK 0.0465 10 H1 0.5950 -2.1985 0.7652 H 1 UNK 0.0465 11 H2 -0.0123 0.5351 1.8995 H 1 UNK 0.0285 12 H3 0.8446 0.1944 0.4563 H 1 UNK 0.0285 13 H4 -1.2359 -0.3249 -0.7703 H 1 UNK 0.0359 14 H5 -1.7988 0.9286 0.1909 H 1 UNK 0.0359 15 H6 -0.8918 -3.2272 3.2916 H 1 UNK 0.0462 16 H7 -2.5884 -2.9741 2.8876 H 1 UNK 0.0462 17 H8 -0.6085 -4.4944 1.2336 H 1 UNK 0.0245 18 H9 -2.2874 -4.2268 0.8303 H 1 UNK 0.0245 19 H10 -1.8670 -5.1945 2.2231 H 1 UNK 0.0245 @BOND 1 6 5 1 2 6 2 1 3 5 4 1 4 2 1 2 5 2 3 am 6 4 3 1 7 8 7 1 8 3 7 1 9 4 9 1 10 4 10 1 11 5 11 1 12 5 12 1 13 6 13 1 14 6 14 1 15 7 15 1 16 7 16 1 17 8 17 1 18 8 18 1 19 8 19 1 @MOLECULE FDBF01259 16 16 0 0 0 SMALL GASTEIGER @ATOM 1 O -3.3800 -1.2240 1.0720 O.2 1 UNK -0.2758 2 C -2.1610 -1.1020 1.0670 C.2 1 UNK 0.2133 3 N -1.2530 -1.9230 1.7380 N.am 1 UNK -0.3150 4 C1 0.1180 -1.5700 1.4880 C.3 1 UNK 0.0146 5 C2 0.0100 -0.1150 1.0500 C.3 1 UNK -0.0200 6 C3 -1.3530 -0.0420 0.2550 C.3 1 UNK 0.0279 7 C4 1.2800 0.3530 0.3490 C.3 1 UNK -0.0606 8 H -1.5238 -2.6675 2.3225 H 1 UNK 0.1487 9 H1 0.7092 -1.6638 2.3749 H 1 UNK 0.0465 10 H2 0.5950 -2.1985 0.7652 H 1 UNK 0.0465 11 H3 -0.0387 0.5960 1.8481 H 1 UNK 0.0318 12 H4 -1.2359 -0.3249 -0.7703 H 1 UNK 0.0361 13 H5 -1.7988 0.9286 0.1909 H 1 UNK 0.0361 14 H6 1.4727 -0.2743 -0.4962 H 1 UNK 0.0233 15 H7 2.1040 0.2978 1.0294 H 1 UNK 0.0233 16 H8 1.1549 1.3640 0.0217 H 1 UNK 0.0233 @BOND 1 6 5 1 2 6 2 1 3 7 5 1 4 5 4 1 5 2 1 2 6 2 3 am 7 4 3 1 8 3 8 1 9 4 9 1 10 4 10 1 11 5 11 1 12 6 12 1 13 6 13 1 14 7 14 1 15 7 15 1 16 7 16 1 @MOLECULE FDBF01260 23 24 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 0.2205 3 N -1.2530 -1.9230 1.7380 N.am 1 UNK -0.3148 4 C1 0.1180 -1.5700 1.4880 C.3 1 UNK 0.0126 5 C2 0.0100 -0.1150 1.0500 C.3 1 UNK -0.0222 6 C3 -1.3530 -0.0420 0.2550 C.3 1 UNK 0.0619 7 C4 -1.1790 -0.4810 -1.2210 C.ar 1 UNK -0.0355 8 C5 -1.0620 0.4800 -2.2270 C.ar 1 UNK -0.0578 9 C6 -0.9040 0.0850 -3.5550 C.ar 1 UNK -0.0615 10 C7 -0.8640 -1.2720 -3.8800 C.ar 1 UNK -0.0617 11 C8 -0.9810 -2.2320 -2.8750 C.ar 1 UNK -0.0615 12 C9 -1.1380 -1.8370 -1.5470 C.ar 1 UNK -0.0578 13 H -1.5238 -2.6675 2.3225 H 1 UNK 0.1487 14 H1 0.7092 -1.6638 2.3749 H 1 UNK 0.0462 15 H2 0.5950 -2.1985 0.7652 H 1 UNK 0.0462 16 H3 -0.0123 0.5351 1.8995 H 1 UNK 0.0291 17 H4 0.8446 0.1944 0.4563 H 1 UNK 0.0291 18 H5 -1.7940 0.9305 0.1864 H 1 UNK 0.0443 19 H6 -1.0925 1.4834 -1.9876 H 1 UNK 0.0620 20 H7 -0.8166 0.7961 -4.2978 H 1 UNK 0.0618 21 H8 -0.7480 -1.5646 -4.8628 H 1 UNK 0.0618 22 H9 -0.9514 -3.2354 -3.1144 H 1 UNK 0.0618 23 H10 -1.2240 -2.5485 -0.8044 H 1 UNK 0.0620 @BOND 1 10 9 ar 2 10 11 ar 3 9 8 ar 4 11 12 ar 5 8 7 ar 6 12 7 ar 7 7 6 1 8 6 5 1 9 6 2 1 10 5 4 1 11 2 1 2 12 2 3 am 13 4 3 1 14 3 13 1 15 4 14 1 16 4 15 1 17 5 16 1 18 5 17 1 19 6 18 1 20 8 19 1 21 9 20 1 22 10 21 1 23 11 22 1 24 12 23 1 @MOLECULE FDBF01261 23 24 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 0.2205 3 N -1.2530 -1.9230 1.7380 N.am 1 UNK -0.3148 4 C1 0.1180 -1.5700 1.4880 C.3 1 UNK 0.0126 5 C2 0.0100 -0.1150 1.0500 C.3 1 UNK -0.0222 6 C3 -1.3530 -0.0420 0.2550 C.3 1 UNK 0.0619 7 C4 -2.0940 1.3140 0.3450 C.ar 1 UNK -0.0355 8 C5 -3.3790 1.4370 -0.1770 C.ar 1 UNK -0.0578 9 C6 -4.0460 2.6590 -0.0960 C.ar 1 UNK -0.0615 10 C7 -3.4260 3.7540 0.5060 C.ar 1 UNK -0.0617 11 C8 -2.1380 3.6270 1.0260 C.ar 1 UNK -0.0615 12 C9 -1.4710 2.4050 0.9460 C.ar 1 UNK -0.0578 13 H -1.5238 -2.6675 2.3225 H 1 UNK 0.1487 14 H1 0.7092 -1.6638 2.3749 H 1 UNK 0.0462 15 H2 0.5950 -2.1985 0.7652 H 1 UNK 0.0462 16 H3 -0.0123 0.5351 1.8995 H 1 UNK 0.0291 17 H4 0.8446 0.1944 0.4563 H 1 UNK 0.0291 18 H5 -1.2231 -0.1885 -0.7969 H 1 UNK 0.0443 19 H6 -3.8364 0.6263 -0.6225 H 1 UNK 0.0620 20 H7 -4.9986 2.7532 -0.4816 H 1 UNK 0.0618 21 H8 -3.9202 4.6579 0.5666 H 1 UNK 0.0618 22 H9 -1.6786 4.4375 1.4700 H 1 UNK 0.0618 23 H10 -0.5183 2.3093 1.3311 H 1 UNK 0.0620 @BOND 1 8 9 ar 2 8 7 ar 3 9 10 ar 4 6 7 1 5 6 5 1 6 6 2 1 7 7 12 ar 8 10 11 ar 9 12 11 ar 10 5 4 1 11 2 1 2 12 2 3 am 13 4 3 1 14 3 13 1 15 4 14 1 16 4 15 1 17 5 16 1 18 5 17 1 19 6 18 1 20 8 19 1 21 9 20 1 22 10 21 1 23 11 22 1 24 12 23 1 @MOLECULE FDBF01262 26 27 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 0.2208 3 N -1.2530 -1.9230 1.7380 N.am 1 UNK -0.3145 4 C1 0.1180 -1.5700 1.4880 C.3 1 UNK 0.0152 5 C2 0.0100 -0.1150 1.0500 C.3 1 UNK -0.0132 6 C3 -1.3530 -0.0420 0.2550 C.3 1 UNK 0.0645 7 C4 1.2800 0.3530 0.3490 C.3 1 UNK -0.0600 8 C5 -2.0940 1.3140 0.3450 C.ar 1 UNK -0.0352 9 C6 -3.3790 1.4370 -0.1770 C.ar 1 UNK -0.0578 10 C7 -4.0460 2.6590 -0.0960 C.ar 1 UNK -0.0615 11 C8 -3.4260 3.7540 0.5060 C.ar 1 UNK -0.0617 12 C9 -2.1380 3.6270 1.0260 C.ar 1 UNK -0.0615 13 C10 -1.4710 2.4050 0.9460 C.ar 1 UNK -0.0578 14 H -1.5238 -2.6675 2.3225 H 1 UNK 0.1487 15 H1 0.7092 -1.6638 2.3749 H 1 UNK 0.0465 16 H2 0.5950 -2.1985 0.7652 H 1 UNK 0.0465 17 H3 -0.0387 0.5960 1.8481 H 1 UNK 0.0324 18 H4 -1.2231 -0.1885 -0.7969 H 1 UNK 0.0446 19 H5 1.4727 -0.2743 -0.4962 H 1 UNK 0.0233 20 H6 2.1040 0.2978 1.0294 H 1 UNK 0.0233 21 H7 1.1549 1.3640 0.0217 H 1 UNK 0.0233 22 H8 -3.8364 0.6263 -0.6225 H 1 UNK 0.0620 23 H9 -4.9986 2.7532 -0.4816 H 1 UNK 0.0618 24 H10 -3.9202 4.6579 0.5666 H 1 UNK 0.0618 25 H11 -1.6786 4.4375 1.4700 H 1 UNK 0.0618 26 H12 -0.5183 2.3093 1.3311 H 1 UNK 0.0620 @BOND 1 9 10 ar 2 9 8 ar 3 10 11 ar 4 6 8 1 5 6 5 1 6 6 2 1 7 8 13 ar 8 7 5 1 9 11 12 ar 10 13 12 ar 11 5 4 1 12 2 1 2 13 2 3 am 14 4 3 1 15 3 14 1 16 4 15 1 17 4 16 1 18 5 17 1 19 6 18 1 20 7 19 1 21 7 20 1 22 7 21 1 23 9 22 1 24 10 23 1 25 11 24 1 26 12 25 1 27 13 26 1 @MOLECULE FDBF01263 19 19 0 0 0 SMALL GASTEIGER @ATOM 1 O -3.3800 -1.2240 1.0720 O.2 1 UNK -0.2758 2 C -2.1610 -1.1020 1.0670 C.2 1 UNK 0.2133 3 N -1.2530 -1.9230 1.7380 N.am 1 UNK -0.3150 4 C1 0.1180 -1.5700 1.4880 C.3 1 UNK 0.0148 5 C2 0.0100 -0.1150 1.0500 C.3 1 UNK -0.0175 6 C3 -1.3530 -0.0420 0.2550 C.3 1 UNK 0.0282 7 C4 1.2800 0.3530 0.3490 C.3 1 UNK -0.0512 8 C5 2.4890 0.1990 1.2600 C.3 1 UNK -0.0650 9 H -1.5238 -2.6675 2.3225 H 1 UNK 0.1487 10 H1 0.7092 -1.6638 2.3749 H 1 UNK 0.0465 11 H2 0.5950 -2.1985 0.7652 H 1 UNK 0.0465 12 H3 -0.0387 0.5960 1.8481 H 1 UNK 0.0320 13 H4 -1.2359 -0.3249 -0.7703 H 1 UNK 0.0361 14 H5 -1.7988 0.9286 0.1909 H 1 UNK 0.0361 15 H6 1.1727 1.3830 0.0798 H 1 UNK 0.0266 16 H7 1.4303 -0.2468 -0.5242 H 1 UNK 0.0266 17 H8 2.3518 0.7944 2.1384 H 1 UNK 0.0230 18 H9 3.3684 0.5227 0.7434 H 1 UNK 0.0230 19 H10 2.5970 -0.8284 1.5388 H 1 UNK 0.0230 @BOND 1 6 5 1 2 6 2 1 3 7 5 1 4 7 8 1 5 5 4 1 6 2 1 2 7 2 3 am 8 4 3 1 9 3 9 1 10 4 10 1 11 4 11 1 12 5 12 1 13 6 13 1 14 6 14 1 15 7 15 1 16 7 16 1 17 8 17 1 18 8 18 1 19 8 19 1 @MOLECULE FDBF01264 22 22 0 0 0 SMALL GASTEIGER @ATOM 1 O -3.3800 -1.2240 1.0720 O.2 1 UNK -0.2756 2 C -2.1610 -1.1020 1.0670 C.2 1 UNK 0.2159 3 N -1.2530 -1.9230 1.7380 N.am 1 UNK -0.3015 4 C1 0.1180 -1.5700 1.4880 C.3 1 UNK 0.0177 5 C2 0.0100 -0.1150 1.0500 C.3 1 UNK -0.0198 6 C3 -1.3530 -0.0420 0.2550 C.3 1 UNK 0.0281 7 C4 1.2800 0.3530 0.3490 C.3 1 UNK -0.0605 8 C5 -1.6000 -3.1040 2.4990 C.3 1 UNK 0.0118 9 C6 -1.5900 -4.3460 1.6330 C.3 1 UNK -0.0493 10 H 0.7092 -1.6638 2.3749 H 1 UNK 0.0467 11 H1 0.5950 -2.1985 0.7652 H 1 UNK 0.0467 12 H2 -0.0387 0.5960 1.8481 H 1 UNK 0.0318 13 H3 -1.2359 -0.3249 -0.7703 H 1 UNK 0.0361 14 H4 -1.7988 0.9286 0.1909 H 1 UNK 0.0361 15 H5 1.4727 -0.2743 -0.4962 H 1 UNK 0.0233 16 H6 2.1040 0.2978 1.0294 H 1 UNK 0.0233 17 H7 1.1549 1.3640 0.0217 H 1 UNK 0.0233 18 H8 -0.8918 -3.2272 3.2916 H 1 UNK 0.0462 19 H9 -2.5884 -2.9741 2.8876 H 1 UNK 0.0462 20 H10 -0.6085 -4.4944 1.2336 H 1 UNK 0.0245 21 H11 -2.2874 -4.2268 0.8303 H 1 UNK 0.0245 22 H12 -1.8670 -5.1945 2.2231 H 1 UNK 0.0245 @BOND 1 6 5 1 2 6 2 1 3 7 5 1 4 5 4 1 5 2 1 2 6 2 3 am 7 4 3 1 8 9 8 1 9 3 8 1 10 4 10 1 11 4 11 1 12 5 12 1 13 6 13 1 14 6 14 1 15 7 15 1 16 7 16 1 17 7 17 1 18 8 18 1 19 8 19 1 20 9 20 1 21 9 21 1 22 9 22 1 @MOLECULE FDBF01265 29 30 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 0.2230 3 N -1.2530 -1.9230 1.7380 N.am 1 UNK -0.3012 4 C1 0.1180 -1.5700 1.4880 C.3 1 UNK 0.0157 5 C2 0.0100 -0.1150 1.0500 C.3 1 UNK -0.0220 6 C3 -1.3530 -0.0420 0.2550 C.3 1 UNK 0.0621 7 C4 -1.1790 -0.4810 -1.2210 C.ar 1 UNK -0.0355 8 C5 -1.0620 0.4800 -2.2270 C.ar 1 UNK -0.0578 9 C6 -0.9040 0.0850 -3.5550 C.ar 1 UNK -0.0615 10 C7 -0.8640 -1.2720 -3.8800 C.ar 1 UNK -0.0617 11 C8 -0.9810 -2.2320 -2.8750 C.ar 1 UNK -0.0615 12 C9 -1.1380 -1.8370 -1.5470 C.ar 1 UNK -0.0578 13 C10 -1.6000 -3.1040 2.4990 C.3 1 UNK 0.0118 14 C11 -1.5900 -4.3460 1.6330 C.3 1 UNK -0.0493 15 H 0.7092 -1.6638 2.3749 H 1 UNK 0.0465 16 H1 0.5950 -2.1985 0.7652 H 1 UNK 0.0465 17 H2 -0.0123 0.5351 1.8995 H 1 UNK 0.0291 18 H3 0.8446 0.1944 0.4563 H 1 UNK 0.0291 19 H4 -1.7940 0.9305 0.1864 H 1 UNK 0.0443 20 H5 -1.0925 1.4834 -1.9876 H 1 UNK 0.0620 21 H6 -0.8166 0.7961 -4.2978 H 1 UNK 0.0618 22 H7 -0.7480 -1.5646 -4.8628 H 1 UNK 0.0618 23 H8 -0.9514 -3.2354 -3.1144 H 1 UNK 0.0618 24 H9 -1.2240 -2.5485 -0.8044 H 1 UNK 0.0620 25 H10 -0.8918 -3.2272 3.2916 H 1 UNK 0.0462 26 H11 -2.5884 -2.9741 2.8876 H 1 UNK 0.0462 27 H12 -0.6085 -4.4944 1.2336 H 1 UNK 0.0245 28 H13 -2.2874 -4.2268 0.8303 H 1 UNK 0.0245 29 H14 -1.8670 -5.1945 2.2231 H 1 UNK 0.0245 @BOND 1 10 9 ar 2 10 11 ar 3 9 8 ar 4 11 12 ar 5 8 7 ar 6 12 7 ar 7 7 6 1 8 6 5 1 9 6 2 1 10 5 4 1 11 2 1 2 12 2 3 am 13 4 3 1 14 14 13 1 15 3 13 1 16 4 15 1 17 4 16 1 18 5 17 1 19 5 18 1 20 6 19 1 21 8 20 1 22 9 21 1 23 10 22 1 24 11 23 1 25 12 24 1 26 13 25 1 27 13 26 1 28 14 27 1 29 14 28 1 30 14 29 1 @MOLECULE FDBF01266 29 30 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 0.2230 3 N -1.2530 -1.9230 1.7380 N.am 1 UNK -0.3012 4 C1 0.1180 -1.5700 1.4880 C.3 1 UNK 0.0157 5 C2 0.0100 -0.1150 1.0500 C.3 1 UNK -0.0220 6 C3 -1.3530 -0.0420 0.2550 C.3 1 UNK 0.0621 7 C4 -2.0940 1.3140 0.3450 C.ar 1 UNK -0.0355 8 C5 -3.3790 1.4370 -0.1770 C.ar 1 UNK -0.0578 9 C6 -4.0460 2.6590 -0.0960 C.ar 1 UNK -0.0615 10 C7 -3.4260 3.7540 0.5060 C.ar 1 UNK -0.0617 11 C8 -2.1380 3.6270 1.0260 C.ar 1 UNK -0.0615 12 C9 -1.4710 2.4050 0.9460 C.ar 1 UNK -0.0578 13 C10 -1.6000 -3.1040 2.4990 C.3 1 UNK 0.0118 14 C11 -1.5900 -4.3460 1.6330 C.3 1 UNK -0.0493 15 H 0.7092 -1.6638 2.3749 H 1 UNK 0.0465 16 H1 0.5950 -2.1985 0.7652 H 1 UNK 0.0465 17 H2 -0.0123 0.5351 1.8995 H 1 UNK 0.0291 18 H3 0.8446 0.1944 0.4563 H 1 UNK 0.0291 19 H4 -1.2231 -0.1885 -0.7969 H 1 UNK 0.0443 20 H5 -3.8364 0.6263 -0.6225 H 1 UNK 0.0620 21 H6 -4.9986 2.7532 -0.4816 H 1 UNK 0.0618 22 H7 -3.9202 4.6579 0.5666 H 1 UNK 0.0618 23 H8 -1.6786 4.4375 1.4700 H 1 UNK 0.0618 24 H9 -0.5183 2.3093 1.3311 H 1 UNK 0.0620 25 H10 -0.8918 -3.2272 3.2916 H 1 UNK 0.0462 26 H11 -2.5884 -2.9741 2.8876 H 1 UNK 0.0462 27 H12 -0.6085 -4.4944 1.2336 H 1 UNK 0.0245 28 H13 -2.2874 -4.2268 0.8303 H 1 UNK 0.0245 29 H14 -1.8670 -5.1945 2.2231 H 1 UNK 0.0245 @BOND 1 8 9 ar 2 8 7 ar 3 9 10 ar 4 6 7 1 5 6 5 1 6 6 2 1 7 7 12 ar 8 10 11 ar 9 12 11 ar 10 5 4 1 11 2 1 2 12 2 3 am 13 4 3 1 14 14 13 1 15 3 13 1 16 4 15 1 17 4 16 1 18 5 17 1 19 5 18 1 20 6 19 1 21 8 20 1 22 9 21 1 23 10 22 1 24 11 23 1 25 12 24 1 26 13 25 1 27 13 26 1 28 14 27 1 29 14 28 1 30 14 29 1 @MOLECULE FDBF01267 26 27 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 0.2208 3 N -1.2530 -1.9230 1.7380 N.am 1 UNK -0.3145 4 C1 0.1180 -1.5700 1.4880 C.3 1 UNK 0.0152 5 C2 0.0100 -0.1150 1.0500 C.3 1 UNK -0.0132 6 C3 -1.3530 -0.0420 0.2550 C.3 1 UNK 0.0645 7 C4 1.2800 0.3530 0.3490 C.3 1 UNK -0.0600 8 C5 -1.1790 -0.4810 -1.2210 C.ar 1 UNK -0.0352 9 C6 -1.0620 0.4800 -2.2270 C.ar 1 UNK -0.0578 10 C7 -0.9040 0.0850 -3.5550 C.ar 1 UNK -0.0615 11 C8 -0.8640 -1.2720 -3.8800 C.ar 1 UNK -0.0617 12 C9 -0.9810 -2.2320 -2.8750 C.ar 1 UNK -0.0615 13 C10 -1.1380 -1.8370 -1.5470 C.ar 1 UNK -0.0578 14 H -1.5238 -2.6675 2.3225 H 1 UNK 0.1487 15 H1 0.7092 -1.6638 2.3749 H 1 UNK 0.0465 16 H2 0.5950 -2.1985 0.7652 H 1 UNK 0.0465 17 H3 -0.0387 0.5960 1.8481 H 1 UNK 0.0324 18 H4 -1.7940 0.9305 0.1864 H 1 UNK 0.0446 19 H5 1.4727 -0.2743 -0.4962 H 1 UNK 0.0233 20 H6 2.1040 0.2978 1.0294 H 1 UNK 0.0233 21 H7 1.1549 1.3640 0.0217 H 1 UNK 0.0233 22 H8 -1.0925 1.4834 -1.9876 H 1 UNK 0.0620 23 H9 -0.8166 0.7961 -4.2978 H 1 UNK 0.0618 24 H10 -0.7480 -1.5646 -4.8628 H 1 UNK 0.0618 25 H11 -0.9514 -3.2354 -3.1144 H 1 UNK 0.0618 26 H12 -1.2240 -2.5485 -0.8044 H 1 UNK 0.0620 @BOND 1 11 10 ar 2 11 12 ar 3 10 9 ar 4 12 13 ar 5 9 8 ar 6 13 8 ar 7 8 6 1 8 6 5 1 9 6 2 1 10 7 5 1 11 5 4 1 12 2 1 2 13 2 3 am 14 4 3 1 15 3 14 1 16 4 15 1 17 4 16 1 18 5 17 1 19 6 18 1 20 7 19 1 21 7 20 1 22 7 21 1 23 9 22 1 24 10 23 1 25 11 24 1 26 12 25 1 27 13 26 1 @MOLECULE FDBF01268 33 34 0 0 0 SMALL GASTEIGER @ATOM 1 O -3.3800 -1.2240 1.0720 O.2 1 UNK -0.2758 2 C -2.1610 -1.1020 1.0670 C.2 1 UNK 0.2133 3 N -1.2530 -1.9230 1.7380 N.am 1 UNK -0.3150 4 C1 0.1180 -1.5700 1.4880 C.3 1 UNK 0.0150 5 C2 0.0100 -0.1150 1.0500 C.3 1 UNK -0.0124 6 C3 -1.3530 -0.0420 0.2550 C.3 1 UNK 0.0284 7 O1 6.3240 0.3030 -0.4430 O.3 1 UNK -0.3693 8 C4 5.2080 0.3760 -1.3310 C.3 1 UNK 0.0878 9 C5 3.9440 -0.1250 -0.6380 C.3 1 UNK -0.0078 10 N1 3.6900 0.6690 0.5720 N.4 1 UNK 0.2385 11 C6 4.8570 0.6150 1.4640 C.3 1 UNK -0.0078 12 C7 6.0990 1.0990 0.7210 C.3 1 UNK 0.0878 13 C8 1.2800 0.3530 0.3490 C.3 1 UNK -0.0078 14 C9 2.4890 0.1990 1.2600 C.3 1 UNK -0.0314 15 H -1.5238 -2.6675 2.3225 H 1 UNK 0.1487 16 H1 0.7092 -1.6638 2.3749 H 1 UNK 0.0465 17 H2 0.5950 -2.1985 0.7652 H 1 UNK 0.0465 18 H3 -0.0387 0.5960 1.8481 H 1 UNK 0.0322 19 H4 -1.2359 -0.3249 -0.7703 H 1 UNK 0.0362 20 H5 -1.7988 0.9286 0.1909 H 1 UNK 0.0362 21 H6 5.0647 1.3920 -1.6346 H 1 UNK 0.0613 22 H7 5.4028 -0.2385 -2.1850 H 1 UNK 0.0613 23 H8 4.0707 -1.1526 -0.3681 H 1 UNK 0.0837 24 H9 3.1133 -0.0265 -1.3053 H 1 UNK 0.0837 25 H10 3.5333 1.6389 0.2978 H 1 UNK 0.2035 26 H11 5.0084 -0.3928 1.7901 H 1 UNK 0.0837 27 H12 4.6838 1.2459 2.3107 H 1 UNK 0.0837 28 H13 5.9602 2.1191 0.4292 H 1 UNK 0.0613 29 H14 6.9463 1.0141 1.3689 H 1 UNK 0.0613 30 H15 1.1727 1.3830 0.0798 H 1 UNK 0.0320 31 H16 1.4303 -0.2468 -0.5242 H 1 UNK 0.0320 32 H17 2.6090 -0.8320 1.5199 H 1 UNK 0.0814 33 H18 2.3397 0.7791 2.1466 H 1 UNK 0.0814 @BOND 1 8 9 1 2 8 7 1 3 9 10 1 4 7 12 1 5 6 5 1 6 6 2 1 7 13 5 1 8 13 14 1 9 10 14 1 10 10 11 1 11 12 11 1 12 5 4 1 13 2 1 2 14 2 3 am 15 4 3 1 16 3 15 1 17 4 16 1 18 4 17 1 19 5 18 1 20 6 19 1 21 6 20 1 22 8 21 1 23 8 22 1 24 9 23 1 25 9 24 1 26 10 25 1 27 11 26 1 28 11 27 1 29 12 28 1 30 12 29 1 31 13 30 1 32 13 31 1 33 14 32 1 34 14 33 1 @MOLECULE FDBF01269 29 30 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 0.2208 3 N -1.2530 -1.9230 1.7380 N.am 1 UNK -0.3145 4 C1 0.1180 -1.5700 1.4880 C.3 1 UNK 0.0154 5 C2 0.0100 -0.1150 1.0500 C.3 1 UNK -0.0106 6 C3 -1.3530 -0.0420 0.2550 C.3 1 UNK 0.0647 7 C4 1.2800 0.3530 0.3490 C.3 1 UNK -0.0506 8 C5 -1.1790 -0.4810 -1.2210 C.ar 1 UNK -0.0352 9 C6 -1.0620 0.4800 -2.2270 C.ar 1 UNK -0.0578 10 C7 -0.9040 0.0850 -3.5550 C.ar 1 UNK -0.0615 11 C8 -0.8640 -1.2720 -3.8800 C.ar 1 UNK -0.0617 12 C9 -0.9810 -2.2320 -2.8750 C.ar 1 UNK -0.0615 13 C10 -1.1380 -1.8370 -1.5470 C.ar 1 UNK -0.0578 14 C11 2.4890 0.1990 1.2600 C.3 1 UNK -0.0649 15 H -1.5238 -2.6675 2.3225 H 1 UNK 0.1487 16 H1 0.7092 -1.6638 2.3749 H 1 UNK 0.0465 17 H2 0.5950 -2.1985 0.7652 H 1 UNK 0.0465 18 H3 -0.0387 0.5960 1.8481 H 1 UNK 0.0326 19 H4 -1.7940 0.9305 0.1864 H 1 UNK 0.0446 20 H5 1.1727 1.3830 0.0798 H 1 UNK 0.0266 21 H6 1.4303 -0.2468 -0.5242 H 1 UNK 0.0266 22 H7 -1.0925 1.4834 -1.9876 H 1 UNK 0.0620 23 H8 -0.8166 0.7961 -4.2978 H 1 UNK 0.0618 24 H9 -0.7480 -1.5646 -4.8628 H 1 UNK 0.0618 25 H10 -0.9514 -3.2354 -3.1144 H 1 UNK 0.0618 26 H11 -1.2240 -2.5485 -0.8044 H 1 UNK 0.0620 27 H12 2.3518 0.7944 2.1384 H 1 UNK 0.0230 28 H13 3.3684 0.5227 0.7434 H 1 UNK 0.0230 29 H14 2.5970 -0.8284 1.5388 H 1 UNK 0.0230 @BOND 1 11 10 ar 2 11 12 ar 3 10 9 ar 4 12 13 ar 5 9 8 ar 6 13 8 ar 7 8 6 1 8 6 5 1 9 6 2 1 10 7 5 1 11 7 14 1 12 5 4 1 13 2 1 2 14 2 3 am 15 4 3 1 16 3 15 1 17 4 16 1 18 4 17 1 19 5 18 1 20 6 19 1 21 7 20 1 22 7 21 1 23 9 22 1 24 10 23 1 25 11 24 1 26 12 25 1 27 13 26 1 28 14 27 1 29 14 28 1 30 14 29 1 @MOLECULE FDBF01270 29 30 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 0.2208 3 N -1.2530 -1.9230 1.7380 N.am 1 UNK -0.3145 4 C1 0.1180 -1.5700 1.4880 C.3 1 UNK 0.0154 5 C2 0.0100 -0.1150 1.0500 C.3 1 UNK -0.0106 6 C3 -1.3530 -0.0420 0.2550 C.3 1 UNK 0.0647 7 C4 1.2800 0.3530 0.3490 C.3 1 UNK -0.0506 8 C5 -2.0940 1.3140 0.3450 C.ar 1 UNK -0.0352 9 C6 -3.3790 1.4370 -0.1770 C.ar 1 UNK -0.0578 10 C7 -4.0460 2.6590 -0.0960 C.ar 1 UNK -0.0615 11 C8 -3.4260 3.7540 0.5060 C.ar 1 UNK -0.0617 12 C9 -2.1380 3.6270 1.0260 C.ar 1 UNK -0.0615 13 C10 -1.4710 2.4050 0.9460 C.ar 1 UNK -0.0578 14 C11 2.4890 0.1990 1.2600 C.3 1 UNK -0.0649 15 H -1.5238 -2.6675 2.3225 H 1 UNK 0.1487 16 H1 0.7092 -1.6638 2.3749 H 1 UNK 0.0465 17 H2 0.5950 -2.1985 0.7652 H 1 UNK 0.0465 18 H3 -0.0387 0.5960 1.8481 H 1 UNK 0.0326 19 H4 -1.2231 -0.1885 -0.7969 H 1 UNK 0.0446 20 H5 1.1727 1.3830 0.0798 H 1 UNK 0.0266 21 H6 1.4303 -0.2468 -0.5242 H 1 UNK 0.0266 22 H7 -3.8364 0.6263 -0.6225 H 1 UNK 0.0620 23 H8 -4.9986 2.7532 -0.4816 H 1 UNK 0.0618 24 H9 -3.9202 4.6579 0.5666 H 1 UNK 0.0618 25 H10 -1.6786 4.4375 1.4700 H 1 UNK 0.0618 26 H11 -0.5183 2.3093 1.3311 H 1 UNK 0.0620 27 H12 2.3518 0.7944 2.1384 H 1 UNK 0.0230 28 H13 3.3684 0.5227 0.7434 H 1 UNK 0.0230 29 H14 2.5970 -0.8284 1.5388 H 1 UNK 0.0230 @BOND 1 9 10 ar 2 9 8 ar 3 10 11 ar 4 6 8 1 5 6 5 1 6 6 2 1 7 8 13 ar 8 7 5 1 9 7 14 1 10 11 12 ar 11 13 12 ar 12 5 4 1 13 2 1 2 14 2 3 am 15 4 3 1 16 3 15 1 17 4 16 1 18 4 17 1 19 5 18 1 20 6 19 1 21 7 20 1 22 7 21 1 23 9 22 1 24 10 23 1 25 11 24 1 26 12 25 1 27 13 26 1 28 14 27 1 29 14 28 1 30 14 29 1 @MOLECULE FDBF01271 32 33 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 0.2233 3 N -1.2530 -1.9230 1.7380 N.am 1 UNK -0.3009 4 C1 0.1180 -1.5700 1.4880 C.3 1 UNK 0.0182 5 C2 0.0100 -0.1150 1.0500 C.3 1 UNK -0.0129 6 C3 -1.3530 -0.0420 0.2550 C.3 1 UNK 0.0647 7 C4 1.2800 0.3530 0.3490 C.3 1 UNK -0.0600 8 C5 -1.1790 -0.4810 -1.2210 C.ar 1 UNK -0.0352 9 C6 -1.0620 0.4800 -2.2270 C.ar 1 UNK -0.0578 10 C7 -0.9040 0.0850 -3.5550 C.ar 1 UNK -0.0615 11 C8 -0.8640 -1.2720 -3.8800 C.ar 1 UNK -0.0617 12 C9 -0.9810 -2.2320 -2.8750 C.ar 1 UNK -0.0615 13 C10 -1.1380 -1.8370 -1.5470 C.ar 1 UNK -0.0578 14 C11 -1.6000 -3.1040 2.4990 C.3 1 UNK 0.0119 15 C12 -1.5900 -4.3460 1.6330 C.3 1 UNK -0.0493 16 H 0.7092 -1.6638 2.3749 H 1 UNK 0.0467 17 H1 0.5950 -2.1985 0.7652 H 1 UNK 0.0467 18 H2 -0.0387 0.5960 1.8481 H 1 UNK 0.0324 19 H3 -1.7940 0.9305 0.1864 H 1 UNK 0.0446 20 H4 1.4727 -0.2743 -0.4962 H 1 UNK 0.0233 21 H5 2.1040 0.2978 1.0294 H 1 UNK 0.0233 22 H6 1.1549 1.3640 0.0217 H 1 UNK 0.0233 23 H7 -1.0925 1.4834 -1.9876 H 1 UNK 0.0620 24 H8 -0.8166 0.7961 -4.2978 H 1 UNK 0.0618 25 H9 -0.7480 -1.5646 -4.8628 H 1 UNK 0.0618 26 H10 -0.9514 -3.2354 -3.1144 H 1 UNK 0.0618 27 H11 -1.2240 -2.5485 -0.8044 H 1 UNK 0.0620 28 H12 -0.8918 -3.2272 3.2916 H 1 UNK 0.0462 29 H13 -2.5884 -2.9741 2.8876 H 1 UNK 0.0462 30 H14 -0.6085 -4.4944 1.2336 H 1 UNK 0.0245 31 H15 -2.2874 -4.2268 0.8303 H 1 UNK 0.0245 32 H16 -1.8670 -5.1945 2.2231 H 1 UNK 0.0245 @BOND 1 11 10 ar 2 11 12 ar 3 10 9 ar 4 12 13 ar 5 9 8 ar 6 13 8 ar 7 8 6 1 8 6 5 1 9 6 2 1 10 7 5 1 11 5 4 1 12 2 1 2 13 2 3 am 14 4 3 1 15 15 14 1 16 3 14 1 17 4 16 1 18 4 17 1 19 5 18 1 20 6 19 1 21 7 20 1 22 7 21 1 23 7 22 1 24 9 23 1 25 10 24 1 26 11 25 1 27 12 26 1 28 13 27 1 29 14 28 1 30 14 29 1 31 15 30 1 32 15 31 1 33 15 32 1 @MOLECULE FDBF01272 32 33 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 0.2233 3 N -1.2530 -1.9230 1.7380 N.am 1 UNK -0.3009 4 C1 0.1180 -1.5700 1.4880 C.3 1 UNK 0.0182 5 C2 0.0100 -0.1150 1.0500 C.3 1 UNK -0.0129 6 C3 -1.3530 -0.0420 0.2550 C.3 1 UNK 0.0647 7 C4 1.2800 0.3530 0.3490 C.3 1 UNK -0.0600 8 C5 -2.0940 1.3140 0.3450 C.ar 1 UNK -0.0352 9 C6 -3.3790 1.4370 -0.1770 C.ar 1 UNK -0.0578 10 C7 -4.0460 2.6590 -0.0960 C.ar 1 UNK -0.0615 11 C8 -3.4260 3.7540 0.5060 C.ar 1 UNK -0.0617 12 C9 -2.1380 3.6270 1.0260 C.ar 1 UNK -0.0615 13 C10 -1.4710 2.4050 0.9460 C.ar 1 UNK -0.0578 14 C11 -1.6000 -3.1040 2.4990 C.3 1 UNK 0.0119 15 C12 -1.5900 -4.3460 1.6330 C.3 1 UNK -0.0493 16 H 0.7092 -1.6638 2.3749 H 1 UNK 0.0467 17 H1 0.5950 -2.1985 0.7652 H 1 UNK 0.0467 18 H2 -0.0387 0.5960 1.8481 H 1 UNK 0.0324 19 H3 -1.2231 -0.1885 -0.7969 H 1 UNK 0.0446 20 H4 1.4727 -0.2743 -0.4962 H 1 UNK 0.0233 21 H5 2.1040 0.2978 1.0294 H 1 UNK 0.0233 22 H6 1.1549 1.3640 0.0217 H 1 UNK 0.0233 23 H7 -3.8364 0.6263 -0.6225 H 1 UNK 0.0620 24 H8 -4.9986 2.7532 -0.4816 H 1 UNK 0.0618 25 H9 -3.9202 4.6579 0.5666 H 1 UNK 0.0618 26 H10 -1.6786 4.4375 1.4700 H 1 UNK 0.0618 27 H11 -0.5183 2.3093 1.3311 H 1 UNK 0.0620 28 H12 -0.8918 -3.2272 3.2916 H 1 UNK 0.0462 29 H13 -2.5884 -2.9741 2.8876 H 1 UNK 0.0462 30 H14 -0.6085 -4.4944 1.2336 H 1 UNK 0.0245 31 H15 -2.2874 -4.2268 0.8303 H 1 UNK 0.0245 32 H16 -1.8670 -5.1945 2.2231 H 1 UNK 0.0245 @BOND 1 9 10 ar 2 9 8 ar 3 10 11 ar 4 6 8 1 5 6 5 1 6 6 2 1 7 8 13 ar 8 7 5 1 9 11 12 ar 10 13 12 ar 11 5 4 1 12 2 1 2 13 2 3 am 14 4 3 1 15 15 14 1 16 3 14 1 17 4 16 1 18 4 17 1 19 5 18 1 20 6 19 1 21 7 20 1 22 7 21 1 23 7 22 1 24 9 23 1 25 10 24 1 26 11 25 1 27 12 26 1 28 13 27 1 29 14 28 1 30 14 29 1 31 15 30 1 32 15 31 1 33 15 32 1 @MOLECULE FDBF01273 25 25 0 0 0 SMALL GASTEIGER @ATOM 1 O -3.3800 -1.2240 1.0720 O.2 1 UNK -0.2756 2 C -2.1610 -1.1020 1.0670 C.2 1 UNK 0.2159 3 N -1.2530 -1.9230 1.7380 N.am 1 UNK -0.3015 4 C1 0.1180 -1.5700 1.4880 C.3 1 UNK 0.0179 5 C2 0.0100 -0.1150 1.0500 C.3 1 UNK -0.0172 6 C3 -1.3530 -0.0420 0.2550 C.3 1 UNK 0.0284 7 C4 1.2800 0.3530 0.3490 C.3 1 UNK -0.0512 8 C5 2.4890 0.1990 1.2600 C.3 1 UNK -0.0650 9 C6 -1.6000 -3.1040 2.4990 C.3 1 UNK 0.0118 10 C7 -1.5900 -4.3460 1.6330 C.3 1 UNK -0.0493 11 H 0.7092 -1.6638 2.3749 H 1 UNK 0.0467 12 H1 0.5950 -2.1985 0.7652 H 1 UNK 0.0467 13 H2 -0.0387 0.5960 1.8481 H 1 UNK 0.0320 14 H3 -1.2359 -0.3249 -0.7703 H 1 UNK 0.0362 15 H4 -1.7988 0.9286 0.1909 H 1 UNK 0.0362 16 H5 1.1727 1.3830 0.0798 H 1 UNK 0.0266 17 H6 1.4303 -0.2468 -0.5242 H 1 UNK 0.0266 18 H7 2.3518 0.7944 2.1384 H 1 UNK 0.0230 19 H8 3.3684 0.5227 0.7434 H 1 UNK 0.0230 20 H9 2.5970 -0.8284 1.5388 H 1 UNK 0.0230 21 H10 -0.8918 -3.2272 3.2916 H 1 UNK 0.0462 22 H11 -2.5884 -2.9741 2.8876 H 1 UNK 0.0462 23 H12 -0.6085 -4.4944 1.2336 H 1 UNK 0.0245 24 H13 -2.2874 -4.2268 0.8303 H 1 UNK 0.0245 25 H14 -1.8670 -5.1945 2.2231 H 1 UNK 0.0245 @BOND 1 6 5 1 2 6 2 1 3 7 5 1 4 7 8 1 5 5 4 1 6 2 1 2 7 2 3 am 8 4 3 1 9 10 9 1 10 3 9 1 11 4 11 1 12 4 12 1 13 5 13 1 14 6 14 1 15 6 15 1 16 7 16 1 17 7 17 1 18 8 18 1 19 8 19 1 20 8 20 1 21 9 21 1 22 9 22 1 23 10 23 1 24 10 24 1 25 10 25 1 @MOLECULE FDBF01274 35 36 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 0.2233 3 N -1.2530 -1.9230 1.7380 N.am 1 UNK -0.3009 4 C1 0.1180 -1.5700 1.4880 C.3 1 UNK 0.0185 5 C2 0.0100 -0.1150 1.0500 C.3 1 UNK -0.0103 6 C3 -1.3530 -0.0420 0.2550 C.3 1 UNK 0.0649 7 C4 1.2800 0.3530 0.3490 C.3 1 UNK -0.0506 8 C5 -1.1790 -0.4810 -1.2210 C.ar 1 UNK -0.0352 9 C6 -1.0620 0.4800 -2.2270 C.ar 1 UNK -0.0578 10 C7 -0.9040 0.0850 -3.5550 C.ar 1 UNK -0.0615 11 C8 -0.8640 -1.2720 -3.8800 C.ar 1 UNK -0.0617 12 C9 -0.9810 -2.2320 -2.8750 C.ar 1 UNK -0.0615 13 C10 -1.1380 -1.8370 -1.5470 C.ar 1 UNK -0.0578 14 C11 2.4890 0.1990 1.2600 C.3 1 UNK -0.0649 15 C12 -1.6000 -3.1040 2.4990 C.3 1 UNK 0.0119 16 C13 -1.5900 -4.3460 1.6330 C.3 1 UNK -0.0493 17 H 0.7092 -1.6638 2.3749 H 1 UNK 0.0467 18 H1 0.5950 -2.1985 0.7652 H 1 UNK 0.0467 19 H2 -0.0387 0.5960 1.8481 H 1 UNK 0.0326 20 H3 -1.7940 0.9305 0.1864 H 1 UNK 0.0446 21 H4 1.1727 1.3830 0.0798 H 1 UNK 0.0266 22 H5 1.4303 -0.2468 -0.5242 H 1 UNK 0.0266 23 H6 -1.0925 1.4834 -1.9876 H 1 UNK 0.0620 24 H7 -0.8166 0.7961 -4.2978 H 1 UNK 0.0618 25 H8 -0.7480 -1.5646 -4.8628 H 1 UNK 0.0618 26 H9 -0.9514 -3.2354 -3.1144 H 1 UNK 0.0618 27 H10 -1.2240 -2.5485 -0.8044 H 1 UNK 0.0620 28 H11 2.3518 0.7944 2.1384 H 1 UNK 0.0230 29 H12 3.3684 0.5227 0.7434 H 1 UNK 0.0230 30 H13 2.5970 -0.8284 1.5388 H 1 UNK 0.0230 31 H14 -0.8918 -3.2272 3.2916 H 1 UNK 0.0462 32 H15 -2.5884 -2.9741 2.8876 H 1 UNK 0.0462 33 H16 -0.6085 -4.4944 1.2336 H 1 UNK 0.0245 34 H17 -2.2874 -4.2268 0.8303 H 1 UNK 0.0245 35 H18 -1.8670 -5.1945 2.2231 H 1 UNK 0.0245 @BOND 1 11 10 ar 2 11 12 ar 3 10 9 ar 4 12 13 ar 5 9 8 ar 6 13 8 ar 7 8 6 1 8 6 5 1 9 6 2 1 10 7 5 1 11 7 14 1 12 5 4 1 13 2 1 2 14 2 3 am 15 4 3 1 16 16 15 1 17 3 15 1 18 4 17 1 19 4 18 1 20 5 19 1 21 6 20 1 22 7 21 1 23 7 22 1 24 9 23 1 25 10 24 1 26 11 25 1 27 12 26 1 28 13 27 1 29 14 28 1 30 14 29 1 31 14 30 1 32 15 31 1 33 15 32 1 34 16 33 1 35 16 34 1 36 16 35 1 @MOLECULE FDBF01275 35 36 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 0.2233 3 N -1.2530 -1.9230 1.7380 N.am 1 UNK -0.3009 4 C1 0.1180 -1.5700 1.4880 C.3 1 UNK 0.0185 5 C2 0.0100 -0.1150 1.0500 C.3 1 UNK -0.0103 6 C3 -1.3530 -0.0420 0.2550 C.3 1 UNK 0.0649 7 C4 1.2800 0.3530 0.3490 C.3 1 UNK -0.0506 8 C5 -2.0940 1.3140 0.3450 C.ar 1 UNK -0.0352 9 C6 -3.3790 1.4370 -0.1770 C.ar 1 UNK -0.0578 10 C7 -4.0460 2.6590 -0.0960 C.ar 1 UNK -0.0615 11 C8 -3.4260 3.7540 0.5060 C.ar 1 UNK -0.0617 12 C9 -2.1380 3.6270 1.0260 C.ar 1 UNK -0.0615 13 C10 -1.4710 2.4050 0.9460 C.ar 1 UNK -0.0578 14 C11 2.4890 0.1990 1.2600 C.3 1 UNK -0.0649 15 C12 -1.6000 -3.1040 2.4990 C.3 1 UNK 0.0119 16 C13 -1.5900 -4.3460 1.6330 C.3 1 UNK -0.0493 17 H 0.7092 -1.6638 2.3749 H 1 UNK 0.0467 18 H1 0.5950 -2.1985 0.7652 H 1 UNK 0.0467 19 H2 -0.0387 0.5960 1.8481 H 1 UNK 0.0326 20 H3 -1.2231 -0.1885 -0.7969 H 1 UNK 0.0446 21 H4 1.1727 1.3830 0.0798 H 1 UNK 0.0266 22 H5 1.4303 -0.2468 -0.5242 H 1 UNK 0.0266 23 H6 -3.8364 0.6263 -0.6225 H 1 UNK 0.0620 24 H7 -4.9986 2.7532 -0.4816 H 1 UNK 0.0618 25 H8 -3.9202 4.6579 0.5666 H 1 UNK 0.0618 26 H9 -1.6786 4.4375 1.4700 H 1 UNK 0.0618 27 H10 -0.5183 2.3093 1.3311 H 1 UNK 0.0620 28 H11 2.3518 0.7944 2.1384 H 1 UNK 0.0230 29 H12 3.3684 0.5227 0.7434 H 1 UNK 0.0230 30 H13 2.5970 -0.8284 1.5388 H 1 UNK 0.0230 31 H14 -0.8918 -3.2272 3.2916 H 1 UNK 0.0462 32 H15 -2.5884 -2.9741 2.8876 H 1 UNK 0.0462 33 H16 -0.6085 -4.4944 1.2336 H 1 UNK 0.0245 34 H17 -2.2874 -4.2268 0.8303 H 1 UNK 0.0245 35 H18 -1.8670 -5.1945 2.2231 H 1 UNK 0.0245 @BOND 1 9 10 ar 2 9 8 ar 3 10 11 ar 4 6 8 1 5 6 5 1 6 6 2 1 7 8 13 ar 8 7 5 1 9 7 14 1 10 11 12 ar 11 13 12 ar 12 5 4 1 13 2 1 2 14 2 3 am 15 4 3 1 16 16 15 1 17 3 15 1 18 4 17 1 19 4 18 1 20 5 19 1 21 6 20 1 22 7 21 1 23 7 22 1 24 9 23 1 25 10 24 1 26 11 25 1 27 12 26 1 28 13 27 1 29 14 28 1 30 14 29 1 31 14 30 1 32 15 31 1 33 15 32 1 34 16 33 1 35 16 34 1 36 16 35 1 @MOLECULE FDBF01276 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 O -3.3800 -1.2240 1.0720 O.2 1 UNK -0.2758 2 C -2.1610 -1.1020 1.0670 C.2 1 UNK 0.2131 3 N -1.2530 -1.9230 1.7380 N.am 1 UNK -0.3153 4 C1 0.1180 -1.5700 1.4880 C.3 1 UNK 0.0120 5 C2 0.0100 -0.1150 1.0500 C.3 1 UNK -0.0291 6 C3 -1.3530 -0.0420 0.2550 C.3 1 UNK 0.0254 7 H -1.5238 -2.6675 2.3225 H 1 UNK 0.1487 8 H1 0.5383 -2.1767 0.7133 H 1 UNK 0.0462 9 H2 0.7564 -1.7141 2.3345 H 1 UNK 0.0462 10 H3 0.8313 0.1518 0.4181 H 1 UNK 0.0285 11 H4 0.0351 0.5623 1.8780 H 1 UNK 0.0285 12 H5 -1.7978 0.9297 0.3083 H 1 UNK 0.0359 13 H6 -1.2838 -0.2212 -0.7976 H 1 UNK 0.0359 @BOND 1 1 2 2 2 2 3 am 3 2 6 1 4 3 4 1 5 4 5 1 6 5 6 1 7 3 7 1 8 4 8 1 9 4 9 1 10 5 10 1 11 5 11 1 12 6 12 1 13 6 13 1 @MOLECULE FDBF01277 21 22 0 0 0 SMALL GASTEIGER @ATOM 1 Cl 4.4140 3.1040 0.6420 Cl 1 UNK -0.0834 2 C 3.5790 1.6110 0.3980 C.ar 1 UNK 0.0449 3 C1 4.1890 0.5240 -0.2290 C.ar 1 UNK -0.0412 4 C2 3.4830 -0.6630 -0.4050 C.ar 1 UNK -0.0274 5 C3 2.1680 -0.7430 0.0540 C.ar 1 UNK 0.1789 6 S 1.2870 -2.2550 -0.1770 S.O2 1 UNK 0.1824 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 0.0902 10 C4 -0.5420 -0.9100 0.9980 C.2 1 UNK 0.3148 11 N1 0.2160 0.2300 1.1370 N.pl3 1 UNK -0.2011 12 C5 1.5340 0.3270 0.6830 C.ar 1 UNK 0.1489 13 C6 2.2610 1.5120 0.8510 C.ar 1 UNK 0.0034 14 C7 -1.9480 -0.8300 1.5520 C.3 1 UNK 0.0415 15 H 5.1628 0.5998 -0.5621 H 1 UNK 0.0633 16 H1 3.9260 -1.4719 -0.8682 H 1 UNK 0.0640 17 H2 -0.1886 1.0127 1.5762 H 1 UNK 0.2982 18 H3 1.8185 2.3210 1.3144 H 1 UNK 0.0673 19 H4 -2.4475 -1.7628 1.3932 H 1 UNK 0.0352 20 H5 -2.4838 -0.0492 1.0538 H 1 UNK 0.0352 21 H6 -1.9068 -0.6214 2.6007 H 1 UNK 0.0352 @BOND 1 7 6 2 2 4 3 ar 3 4 5 ar 4 3 2 ar 5 6 5 1 6 6 9 1 7 6 8 2 8 5 12 ar 9 2 1 1 10 2 13 ar 11 9 10 2 12 12 13 ar 13 12 11 1 14 10 11 1 15 10 14 1 16 3 15 1 17 4 16 1 18 11 17 1 19 13 18 1 20 14 19 1 21 14 20 1 22 14 21 1 @MOLECULE FDBF01278 18 19 0 0 0 SMALL GASTEIGER @ATOM 1 Cl 4.4140 3.1040 0.6420 Cl 1 UNK -0.0835 2 C 3.5790 1.6110 0.3980 C.ar 1 UNK 0.0428 3 C1 4.1890 0.5240 -0.2290 C.ar 1 UNK -0.0414 4 C2 3.4830 -0.6630 -0.4050 C.ar 1 UNK -0.0316 5 C3 2.1680 -0.7430 0.0540 C.ar 1 UNK 0.1336 6 S 1.2870 -2.2550 -0.1770 S.O2 1 UNK 0.1016 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 -0.1214 10 C4 -0.5420 -0.9100 0.9980 C.2 1 UNK 0.1076 11 N1 0.2160 0.2300 1.1370 N.pl3 1 UNK -0.3026 12 C5 1.5340 0.3270 0.6830 C.ar 1 UNK 0.0606 13 C6 2.2610 1.5120 0.8510 C.ar 1 UNK -0.0202 14 H 5.1628 0.5998 -0.5621 H 1 UNK 0.0633 15 H1 3.9260 -1.4719 -0.8682 H 1 UNK 0.0638 16 H2 -1.5027 -0.8627 1.3718 H 1 UNK 0.1017 17 H3 -0.1886 1.0127 1.5762 H 1 UNK 0.1531 18 H4 1.8185 2.3210 1.3144 H 1 UNK 0.0651 @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 8 2 10 6 9 1 11 9 10 2 12 10 11 1 13 11 12 1 14 12 13 ar 15 3 14 1 16 4 15 1 17 10 16 1 18 11 17 1 19 13 18 1 @MOLECULE FDBF01279 24 24 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.9860 2.8120 -0.7910 C.3 1 UNK 0.0004 2 C1 -0.8320 2.6780 0.4350 C.ar 1 UNK 0.0292 3 C2 -0.2230 2.1540 -0.7060 C.ar 1 UNK -0.0400 4 C3 1.1350 1.8320 -0.6860 C.ar 1 UNK -0.0479 5 C4 1.8820 2.0340 0.4750 C.ar 1 UNK 0.0366 6 C5 1.2720 2.5570 1.6150 C.ar 1 UNK -0.0479 7 C6 -0.0840 2.8790 1.5950 C.ar 1 UNK -0.0400 8 O 4.0710 2.2750 1.2800 O.2 1 UNK -0.2704 9 C7 3.3280 1.6910 0.4960 C.2 1 UNK 0.2415 10 N 3.7290 0.6930 -0.3820 N.am 1 UNK -0.3253 11 N1 -2.2040 3.0040 0.4140 N.pl3 1 UNK -0.3360 12 C8 -2.8460 3.5500 1.5930 C.3 1 UNK 0.0004 13 H -2.3629 2.4041 -1.5593 H 1 UNK 0.0428 14 H1 -3.3806 3.7527 -1.1138 H 1 UNK 0.0428 15 H2 -3.7918 2.1374 -0.5896 H 1 UNK 0.0428 16 H3 -0.7764 2.0046 -1.5642 H 1 UNK 0.0636 17 H4 1.5863 1.4447 -1.5295 H 1 UNK 0.0626 18 H5 1.8248 2.7056 2.4737 H 1 UNK 0.0626 19 H6 -0.5347 3.2663 2.4388 H 1 UNK 0.0636 20 H7 3.0716 0.2714 -0.9814 H 1 UNK 0.1453 21 H8 4.6707 0.4069 -0.4051 H 1 UNK 0.1453 22 H9 -3.8796 3.7318 1.3844 H 1 UNK 0.0428 23 H10 -2.3701 4.4689 1.8650 H 1 UNK 0.0428 24 H11 -2.7623 2.8524 2.4000 H 1 UNK 0.0428 @BOND 1 1 11 1 2 3 4 ar 3 3 2 ar 4 4 5 ar 5 10 9 am 6 11 2 1 7 11 12 1 8 2 7 ar 9 5 9 1 10 5 6 ar 11 9 8 2 12 7 6 ar 13 1 13 1 14 1 14 1 15 1 15 1 16 3 16 1 17 4 17 1 18 6 18 1 19 7 19 1 20 10 20 1 21 10 21 1 22 12 22 1 23 12 23 1 24 12 24 1 @MOLECULE FDBF01280 30 32 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.0650 2.9300 -0.7570 O.2 1 UNK -0.2521 2 C 0.0360 2.2630 -0.6130 C.2 1 UNK 0.3084 3 N -0.0000 0.8920 -0.2540 N.am 1 UNK -0.2235 4 C1 1.2150 0.1980 0.0800 C.ar 1 UNK 0.0499 5 C2 1.5120 -1.0880 -0.4120 C.ar 1 UNK -0.0032 6 C3 0.6690 -1.8020 -1.3760 C.2 1 UNK -0.0522 7 C4 -0.6670 -1.8030 -1.3780 C.2 1 UNK -0.0522 8 C5 -1.5090 -1.0920 -0.4130 C.ar 1 UNK -0.0032 9 C6 -1.2110 0.1930 0.0770 C.ar 1 UNK 0.0499 10 C7 -2.1270 0.8110 0.9530 C.ar 1 UNK -0.0393 11 C8 -3.3170 0.1820 1.3180 C.ar 1 UNK -0.0600 12 C9 -3.6160 -1.0760 0.8140 C.ar 1 UNK -0.0611 13 C10 -2.7210 -1.7060 -0.0490 C.ar 1 UNK -0.0528 14 C11 2.7310 -1.6980 -0.0620 C.ar 1 UNK -0.0528 15 C12 3.6380 -1.0610 0.7810 C.ar 1 UNK -0.0611 16 C13 3.3470 0.2020 1.2780 C.ar 1 UNK -0.0600 17 C14 2.1490 0.8270 0.9280 C.ar 1 UNK -0.0393 18 N1 -1.1920 2.8290 -0.9140 N.am 1 UNK -0.3126 19 H 1.1455 -2.3471 -2.1114 H 1 UNK 0.0624 20 H1 -1.1421 -2.3462 -2.1158 H 1 UNK 0.0624 21 H2 -1.9126 1.7469 1.3314 H 1 UNK 0.0636 22 H3 -3.9737 0.6509 1.9614 H 1 UNK 0.0618 23 H4 -4.4977 -1.5433 1.0772 H 1 UNK 0.0618 24 H5 -2.9513 -2.6382 -0.4271 H 1 UNK 0.0624 25 H6 2.9565 -2.6329 -0.4363 H 1 UNK 0.0624 26 H7 4.5234 -1.5262 1.0354 H 1 UNK 0.0618 27 H8 4.0148 0.6777 1.9047 H 1 UNK 0.0618 28 H9 1.9429 1.7683 1.2974 H 1 UNK 0.0636 29 H10 -1.2469 3.7775 -1.1722 H 1 UNK 0.1465 30 H11 -2.0099 2.2828 -0.8698 H 1 UNK 0.1465 @BOND 1 1 2 2 2 2 3 am 3 2 18 am 4 3 4 1 5 3 9 1 6 4 5 ar 7 4 17 ar 8 5 6 1 9 5 14 ar 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 6 19 1 22 7 20 1 23 10 21 1 24 11 22 1 25 12 23 1 26 13 24 1 27 14 25 1 28 15 26 1 29 16 27 1 30 17 28 1 31 18 29 1 32 18 30 1 @MOLECULE FDBF01281 15 15 0 0 0 SMALL GASTEIGER @ATOM 1 S -8.8720 12.7700 -0.1400 S.3 1 UNK -0.0512 2 O -8.6560 13.3450 1.1840 O.2 1 UNK -0.1803 3 O1 -7.7230 13.0450 -0.9800 O.2 1 UNK -0.1803 4 O2 -10.0560 13.3590 -0.7350 O.3 1 UNK -0.7202 5 C -9.0910 11.0210 0.0130 C.ar 1 UNK 0.0766 6 C1 -7.9810 10.1730 -0.0200 C.ar 1 UNK -0.0378 7 C2 -8.1510 8.7940 0.1270 C.ar 1 UNK -0.0600 8 C3 -9.4300 8.2640 0.3140 C.ar 1 UNK -0.0616 9 C4 -10.5390 9.1130 0.3570 C.ar 1 UNK -0.0600 10 C5 -10.3690 10.4920 0.2100 C.ar 1 UNK -0.0378 11 H -7.0357 10.5652 -0.1529 H 1 UNK 0.0636 12 H1 -7.3318 8.1670 0.0974 H 1 UNK 0.0618 13 H2 -9.5558 7.2452 0.4204 H 1 UNK 0.0618 14 H3 -11.4835 8.7215 0.4973 H 1 UNK 0.0618 15 H4 -11.1873 11.1197 0.2469 H 1 UNK 0.0636 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 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 6 11 1 12 7 12 1 13 8 13 1 14 9 14 1 15 10 15 1 @MOLECULE FDBF01282 25 26 0 0 0 SMALL GASTEIGER @ATOM 1 N 7.9680 9.9380 1.1630 N.4 1 UNK 0.2366 2 C 6.7180 10.5720 0.7010 C.3 1 UNK -0.0059 3 C1 6.9630 12.0240 0.2800 C.ar 1 UNK 0.0004 4 C2 7.9610 12.7740 0.9090 C.ar 1 UNK -0.0342 5 C3 8.8870 12.1470 1.9500 C.3 1 UNK 0.0131 6 C4 8.4680 10.7070 2.3190 C.3 1 UNK -0.0278 7 C5 8.1220 14.1230 0.5830 C.ar 1 UNK -0.0579 8 C6 7.3150 14.7280 -0.3870 C.ar 1 UNK -0.0615 9 C7 6.3540 13.9660 -1.0580 C.ar 1 UNK -0.0613 10 C8 6.1990 12.6160 -0.7290 C.ar 1 UNK -0.0533 11 C9 7.6880 8.5720 1.6310 C.3 1 UNK -0.0428 12 H 8.6443 9.9167 0.3997 H 1 UNK 0.2034 13 H1 6.0019 10.5541 1.4958 H 1 UNK 0.0867 14 H2 6.3522 10.0285 -0.1450 H 1 UNK 0.0867 15 H3 8.8665 12.7483 2.8348 H 1 UNK 0.0365 16 H4 9.8696 12.1032 1.5286 H 1 UNK 0.0365 17 H5 9.3171 10.1983 2.7254 H 1 UNK 0.0818 18 H6 7.6684 10.7776 3.0265 H 1 UNK 0.0818 19 H7 8.8453 14.6804 1.0637 H 1 UNK 0.0620 20 H8 7.4285 15.7302 -0.6056 H 1 UNK 0.0618 21 H9 5.7651 14.3955 -1.7886 H 1 UNK 0.0618 22 H10 5.5074 12.0462 -1.2409 H 1 UNK 0.0622 23 H11 6.9781 8.6075 2.4308 H 1 UNK 0.0778 24 H12 8.5942 8.1211 1.9781 H 1 UNK 0.0778 25 H13 7.2880 7.9936 0.8245 H 1 UNK 0.0778 @BOND 1 1 2 1 2 1 6 1 3 1 11 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 1 12 1 14 2 13 1 15 2 14 1 16 5 15 1 17 5 16 1 18 6 17 1 19 6 18 1 20 7 19 1 21 8 20 1 22 9 21 1 23 10 22 1 24 11 23 1 25 11 24 1 26 11 25 1 @MOLECULE FDBF01287 17 17 0 0 0 SMALL GASTEIGER @ATOM 1 C 22.4010 -4.8450 -0.8010 C.3 1 UNK 0.0500 2 C1 22.1920 -6.3670 -0.9150 C.3 1 UNK -0.0033 3 C2 20.7280 -6.6720 -1.2770 C.3 1 UNK 0.0594 4 C3 19.8660 -6.0450 -0.1700 C.3 1 UNK -0.0033 5 C4 20.1640 -4.5310 -0.1100 C.3 1 UNK 0.0500 6 O 21.5420 -4.3150 0.2220 O.3 1 UNK -0.3796 7 O1 20.5340 -8.0880 -1.2940 O.3 1 UNK -0.3916 8 H 22.1671 -4.3825 -1.7371 H 1 UNK 0.0560 9 H1 23.4210 -4.6447 -0.5471 H 1 UNK 0.0560 10 H2 22.4290 -6.8282 0.0210 H 1 UNK 0.0312 11 H3 22.8309 -6.7526 -1.6819 H 1 UNK 0.0312 12 H4 20.4684 -6.2804 -2.2383 H 1 UNK 0.0595 13 H5 20.1033 -6.4965 0.7706 H 1 UNK 0.0312 14 H6 18.8291 -6.2050 -0.3800 H 1 UNK 0.0312 15 H7 19.5447 -4.0773 0.6353 H 1 UNK 0.0560 16 H8 19.9606 -4.0949 -1.0657 H 1 UNK 0.0560 17 H9 20.7660 -8.4566 -0.4273 H 1 UNK 0.2098 @BOND 1 1 2 1 2 1 6 1 3 2 3 1 4 3 4 1 5 3 7 1 6 4 5 1 7 5 6 1 8 1 8 1 9 1 9 1 10 2 10 1 11 2 11 1 12 3 12 1 13 4 13 1 14 4 14 1 15 5 15 1 16 5 16 1 17 7 17 1 @MOLECULE FDBF01288 44 48 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.9140 -2.1310 -1.3510 C.ar 1 UNK -0.0404 2 C1 -0.9700 -2.4990 -0.3930 C.ar 1 UNK 0.0338 3 C2 -0.6060 -1.6470 0.6330 C.ar 1 UNK -0.0128 4 C3 -1.2280 -0.4110 0.7980 C.ar 1 UNK -0.0560 5 C4 -2.1740 -0.0200 -0.1590 C.ar 1 UNK -0.0614 6 C5 -2.5180 -0.8730 -1.2220 C.ar 1 UNK -0.0600 7 C6 0.5220 -2.3030 1.4230 C.3 1 UNK 0.0662 8 C7 0.3920 -2.1780 2.9510 C.3 1 UNK 0.0042 9 C8 1.8530 -2.1560 3.4480 C.3 1 UNK -0.0302 10 N 2.6590 -1.6240 2.3350 N.4 1 UNK 0.2413 11 C9 4.0490 -2.1030 2.2290 C.3 1 UNK -0.0127 12 C10 4.6640 -1.5140 0.9890 C.2 1 UNK -0.0429 13 C11 3.9610 -1.5080 -0.1480 C.2 1 UNK -0.0745 14 C12 2.5830 -2.1160 -0.1690 C.3 1 UNK 0.0236 15 C13 1.8530 -1.5890 1.1000 C.3 1 UNK -0.0022 16 C14 2.6910 -3.6660 -0.2410 C.3 1 UNK -0.0136 17 C15 1.8570 -4.4420 0.8010 C.3 1 UNK 0.0754 18 C16 0.4610 -3.7860 0.9280 C.3 1 UNK 0.0641 19 N1 -0.3030 -3.6630 -0.3140 N.pl3 1 UNK -0.3261 20 C17 -0.2680 -4.6240 -1.4010 C.3 1 UNK 0.0011 21 O 2.5190 -4.4190 2.0670 O.3 1 UNK -0.3899 22 H -2.1595 -2.7635 -2.1286 H 1 UNK 0.0636 23 H1 -0.9992 0.1972 1.5997 H 1 UNK 0.0621 24 H2 -2.6237 0.9057 -0.0824 H 1 UNK 0.0618 25 H3 -3.2216 -0.5702 -1.9136 H 1 UNK 0.0618 26 H4 -0.1358 -3.0152 3.3578 H 1 UNK 0.0328 27 H5 -0.1579 -1.3096 3.2484 H 1 UNK 0.0328 28 H6 2.1743 -3.1454 3.6986 H 1 UNK 0.0815 29 H7 1.9565 -1.5539 4.3264 H 1 UNK 0.0815 30 H8 2.8793 -0.6539 2.5603 H 1 UNK 0.2040 31 H9 4.0587 -3.1710 2.1643 H 1 UNK 0.0861 32 H10 4.6064 -1.8040 3.0920 H 1 UNK 0.0861 33 H11 5.6172 -1.1193 1.0157 H 1 UNK 0.0622 34 H12 4.3589 -1.0905 -1.0038 H 1 UNK 0.0575 35 H13 2.0156 -1.8360 -1.0318 H 1 UNK 0.0399 36 H14 1.6638 -0.5748 0.8162 H 1 UNK 0.0866 37 H15 3.7185 -3.9311 -0.1038 H 1 UNK 0.0298 38 H16 2.2966 -3.9428 -1.1964 H 1 UNK 0.0298 39 H17 1.7475 -5.4584 0.4849 H 1 UNK 0.0612 40 H18 -0.0056 -4.4633 1.6124 H 1 UNK 0.0536 41 H19 -0.9158 -4.2969 -2.1873 H 1 UNK 0.0428 42 H20 -0.5943 -5.5784 -1.0439 H 1 UNK 0.0428 43 H21 0.7319 -4.7052 -1.7732 H 1 UNK 0.0428 44 H22 2.6224 -3.5005 2.3612 H 1 UNK 0.2099 @BOND 1 1 2 ar 2 1 6 ar 3 2 3 ar 4 2 19 1 5 3 4 ar 6 3 7 1 7 4 5 ar 8 5 6 ar 9 7 8 1 10 7 15 1 11 7 18 1 12 8 9 1 13 9 10 1 14 10 11 1 15 10 15 1 16 11 12 1 17 12 13 2 18 13 14 1 19 14 15 1 20 14 16 1 21 16 17 1 22 17 18 1 23 17 21 1 24 18 19 1 25 19 20 1 26 1 22 1 27 4 23 1 28 5 24 1 29 6 25 1 30 8 26 1 31 8 27 1 32 9 28 1 33 9 29 1 34 10 30 1 35 11 31 1 36 11 32 1 37 12 33 1 38 13 34 1 39 14 35 1 40 15 36 1 41 16 37 1 42 16 38 1 43 17 39 1 44 18 40 1 45 20 41 1 46 20 42 1 47 20 43 1 48 21 44 1 @MOLECULE FDBF01289 26 27 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.4260 2.0650 -0.0260 C.3 1 UNK 0.1126 2 C1 -0.7850 1.1880 -0.0060 C.ar 1 UNK 0.1283 3 C2 -1.6140 0.1070 0.3360 C.ar 1 UNK 0.0238 4 C3 -2.7870 -0.1300 -0.4190 C.ar 1 UNK -0.0144 5 C4 -3.0970 0.7210 -1.4930 C.ar 1 UNK -0.0538 6 C5 -2.2620 1.7900 -1.8180 C.ar 1 UNK -0.0577 7 C6 -1.1080 2.0230 -1.0760 C.ar 1 UNK -0.0193 8 C7 -3.6160 -1.2110 -0.0780 C.ar 1 UNK -0.0539 9 C8 -3.2930 -2.0460 0.9910 C.ar 1 UNK -0.0612 10 C9 -2.1390 -1.8130 1.7340 C.ar 1 UNK -0.0611 11 C10 -1.3040 -0.7440 1.4090 C.ar 1 UNK -0.0505 12 O 0.3580 1.4560 0.6930 O.3 1 UNK -0.4891 13 C11 2.7510 1.6410 0.6030 C.3 1 UNK 0.0783 14 O1 2.7840 2.1030 1.9560 O.3 1 UNK -0.3917 15 H 1.3965 1.7499 -1.0481 H 1 UNK 0.0720 16 H1 1.3297 3.1299 0.0149 H 1 UNK 0.0720 17 H2 -3.9513 0.5535 -2.0472 H 1 UNK 0.0624 18 H3 -2.5001 2.4084 -2.6091 H 1 UNK 0.0619 19 H4 -0.4907 2.8140 -1.3174 H 1 UNK 0.0654 20 H5 -4.4732 -1.3893 -0.6243 H 1 UNK 0.0624 21 H6 -3.9100 -2.8375 1.2316 H 1 UNK 0.0618 22 H7 -1.9013 -2.4313 2.5254 H 1 UNK 0.0618 23 H8 -0.4495 -0.5768 1.9629 H 1 UNK 0.0625 24 H9 3.5635 2.0711 0.0556 H 1 UNK 0.0591 25 H10 2.8417 0.5751 0.5791 H 1 UNK 0.0591 26 H11 2.7013 3.0694 1.9698 H 1 UNK 0.2095 @BOND 1 6 5 ar 2 6 7 ar 3 5 4 ar 4 7 2 ar 5 4 8 ar 6 4 3 ar 7 8 9 ar 8 1 13 1 9 1 12 1 10 2 3 ar 11 2 12 1 12 3 11 ar 13 13 14 1 14 9 10 ar 15 11 10 ar 16 1 15 1 17 1 16 1 18 5 17 1 19 6 18 1 20 7 19 1 21 8 20 1 22 9 21 1 23 10 22 1 24 11 23 1 25 13 24 1 26 13 25 1 27 14 26 1 @MOLECULE FDBF01290 24 23 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.4260 2.0650 -0.0260 C.3 1 UNK -0.0339 2 C1 3.2560 -1.8630 -0.7020 C.3 1 UNK -0.0283 3 C2 3.2870 -2.4290 -2.1190 C.3 1 UNK -0.0219 4 C3 2.1840 -2.5500 0.1390 C.3 1 UNK -0.0219 5 N 3.0010 -0.4290 -0.7360 N.4 1 UNK 0.2306 6 C4 2.9580 0.1240 0.6110 C.3 1 UNK -0.0071 7 C5 2.7510 1.6410 0.6030 C.3 1 UNK 0.0920 8 O 2.7840 2.1030 1.9560 O.3 1 UNK -0.3868 9 H 1.3877 1.7254 -1.0400 H 1 UNK 0.0256 10 H1 1.3459 3.1318 -0.0039 H 1 UNK 0.0256 11 H2 0.6158 1.6350 0.5250 H 1 UNK 0.0256 12 H3 4.2112 -2.0449 -0.2555 H 1 UNK 0.0845 13 H4 2.3416 -2.2608 -2.5910 H 1 UNK 0.0284 14 H5 3.4837 -3.4800 -2.0790 H 1 UNK 0.0284 15 H6 4.0574 -1.9430 -2.6804 H 1 UNK 0.0284 16 H7 1.2226 -2.3758 -0.2971 H 1 UNK 0.0284 17 H8 2.2020 -2.1538 1.1328 H 1 UNK 0.0284 18 H9 2.3757 -3.6022 0.1710 H 1 UNK 0.0284 19 H10 2.1060 -0.2599 -1.1951 H 1 UNK 0.2017 20 H11 3.7566 0.0240 -1.2500 H 1 UNK 0.2017 21 H12 3.8818 -0.0958 1.1041 H 1 UNK 0.0839 22 H13 2.1300 -0.3194 1.1236 H 1 UNK 0.0839 23 H14 3.5314 2.0700 0.0098 H 1 UNK 0.0644 24 H15 2.0623 1.6907 2.4561 H 1 UNK 0.2100 @BOND 1 3 2 1 2 5 2 1 3 5 6 1 4 2 4 1 5 1 7 1 6 7 6 1 7 7 8 1 8 1 9 1 9 1 10 1 10 1 11 1 11 2 12 1 12 3 13 1 13 3 14 1 14 3 15 1 15 4 16 1 16 4 17 1 17 4 18 1 18 5 19 1 19 5 20 1 20 6 21 1 21 6 22 1 22 7 23 1 23 8 24 1 @MOLECULE FDBF01291 29 30 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.4260 2.0650 -0.0260 C.3 1 UNK 0.1151 2 C1 -0.7850 1.1880 -0.0060 C.ar 1 UNK 0.1283 3 C2 -1.6140 0.1070 0.3360 C.ar 1 UNK 0.0238 4 C3 -2.7870 -0.1300 -0.4190 C.ar 1 UNK -0.0144 5 C4 -3.0970 0.7210 -1.4930 C.ar 1 UNK -0.0538 6 C5 -2.2620 1.7900 -1.8180 C.ar 1 UNK -0.0577 7 C6 -1.1080 2.0230 -1.0760 C.ar 1 UNK -0.0193 8 C7 -3.6160 -1.2110 -0.0780 C.ar 1 UNK -0.0539 9 C8 -3.2930 -2.0460 0.9910 C.ar 1 UNK -0.0612 10 C9 -2.1390 -1.8130 1.7340 C.ar 1 UNK -0.0611 11 C10 -1.3040 -0.7440 1.4090 C.ar 1 UNK -0.0505 12 O 0.3580 1.4560 0.6930 O.3 1 UNK -0.4888 13 C11 2.9580 0.1240 0.6110 C.3 1 UNK -0.0357 14 C12 2.7510 1.6410 0.6030 C.3 1 UNK 0.0864 15 O1 2.7840 2.1030 1.9560 O.3 1 UNK -0.3887 16 H 1.3965 1.7499 -1.0481 H 1 UNK 0.0722 17 H1 1.3297 3.1299 0.0149 H 1 UNK 0.0722 18 H2 -3.9513 0.5535 -2.0472 H 1 UNK 0.0624 19 H3 -2.5001 2.4084 -2.6091 H 1 UNK 0.0619 20 H4 -0.4907 2.8140 -1.3174 H 1 UNK 0.0654 21 H5 -4.4732 -1.3893 -0.6243 H 1 UNK 0.0624 22 H6 -3.9100 -2.8375 1.2316 H 1 UNK 0.0618 23 H7 -1.9013 -2.4313 2.5254 H 1 UNK 0.0618 24 H8 -0.4495 -0.5768 1.9629 H 1 UNK 0.0625 25 H9 2.9369 -0.2441 -0.3935 H 1 UNK 0.0256 26 H10 2.1773 -0.3395 1.1772 H 1 UNK 0.0256 27 H11 3.9044 -0.1045 1.0548 H 1 UNK 0.0256 28 H12 3.5314 2.0700 0.0098 H 1 UNK 0.0624 29 H13 2.0623 1.6907 2.4561 H 1 UNK 0.2099 @BOND 1 6 5 ar 2 6 7 ar 3 5 4 ar 4 7 2 ar 5 4 8 ar 6 4 3 ar 7 8 9 ar 8 1 14 1 9 1 12 1 10 2 3 ar 11 2 12 1 12 3 11 ar 13 14 13 1 14 14 15 1 15 9 10 ar 16 11 10 ar 17 1 16 1 18 1 17 1 19 5 18 1 20 6 19 1 21 7 20 1 22 8 21 1 23 9 22 1 24 10 23 1 25 11 24 1 26 13 25 1 27 13 26 1 28 13 27 1 29 14 28 1 30 15 29 1 @MOLECULE FDBF01292 20 20 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.9560 0.5470 -0.1080 C.ar 1 UNK -0.0391 2 C1 -0.6070 0.5560 -0.4640 C.ar 1 UNK -0.0580 3 C2 0.1740 1.6830 -0.2100 C.ar 1 UNK -0.0615 4 C3 -0.3950 2.8020 0.4000 C.ar 1 UNK -0.0617 5 C4 -1.7430 2.7930 0.7560 C.ar 1 UNK -0.0615 6 C5 -2.5240 1.6650 0.5020 C.ar 1 UNK -0.0580 7 C6 -2.7910 -0.6590 -0.3810 C.3 1 UNK 0.0208 8 C7 -2.8980 -1.0200 -1.8760 C.3 1 UNK -0.0532 9 O -3.0720 -2.9990 0.1440 O.co2 1 UNK -0.5492 10 C8 -2.3080 -1.9000 0.3780 C.2 1 UNK 0.0489 11 O1 -1.3320 -1.9210 1.1170 O.co2 1 UNK -0.5492 12 H -0.1871 -0.2716 -0.9154 H 1 UNK 0.0620 13 H1 1.1719 1.6896 -0.4729 H 1 UNK 0.0618 14 H2 0.1824 3.6365 0.5876 H 1 UNK 0.0618 15 H3 -2.1631 3.6206 1.2073 H 1 UNK 0.0618 16 H4 -3.5218 1.6581 0.7655 H 1 UNK 0.0620 17 H5 -3.7611 -0.3753 -0.0298 H 1 UNK 0.0406 18 H6 -1.9348 -1.3065 -2.2436 H 1 UNK 0.0239 19 H7 -3.2507 -0.1711 -2.4236 H 1 UNK 0.0239 20 H8 -3.5828 -1.8330 -1.9985 H 1 UNK 0.0239 @BOND 1 8 7 1 2 2 3 ar 3 2 1 ar 4 7 1 1 5 7 10 1 6 3 4 ar 7 1 6 ar 8 9 10 ar 9 10 11 ar 10 4 5 ar 11 6 5 ar 12 2 12 1 13 3 13 1 14 4 14 1 15 5 15 1 16 6 16 1 17 7 17 1 18 8 18 1 19 8 19 1 20 8 20 1 @MOLECULE FDBF01293 21 21 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.9560 0.5470 -0.1080 C.ar 1 UNK -0.0356 2 C1 -0.6070 0.5560 -0.4640 C.ar 1 UNK -0.0164 3 C2 0.1740 1.6830 -0.2100 C.ar 1 UNK 0.1171 4 C3 -0.3950 2.8020 0.4000 C.ar 1 UNK -0.0202 5 C4 -1.7430 2.7930 0.7560 C.ar 1 UNK -0.0580 6 C5 -2.5240 1.6650 0.5020 C.ar 1 UNK -0.0577 7 C6 -2.7910 -0.6590 -0.3810 C.3 1 UNK 0.0209 8 C7 -2.8980 -1.0200 -1.8760 C.3 1 UNK -0.0532 9 O -3.0720 -2.9990 0.1440 O.co2 1 UNK -0.5492 10 C8 -2.3080 -1.9000 0.3780 C.2 1 UNK 0.0489 11 O1 -1.3320 -1.9210 1.1170 O.co2 1 UNK -0.5492 12 O2 1.4890 1.6930 -0.5570 O.3 1 UNK -0.5068 13 H -0.1871 -0.2716 -0.9154 H 1 UNK 0.0657 14 H1 0.1824 3.6365 0.5876 H 1 UNK 0.0654 15 H2 -2.1631 3.6206 1.2073 H 1 UNK 0.0619 16 H3 -3.5218 1.6581 0.7655 H 1 UNK 0.0621 17 H4 -3.7611 -0.3753 -0.0298 H 1 UNK 0.0406 18 H5 -1.9348 -1.3065 -2.2436 H 1 UNK 0.0239 19 H6 -3.2507 -0.1711 -2.4236 H 1 UNK 0.0239 20 H7 -3.5828 -1.8330 -1.9985 H 1 UNK 0.0239 21 H8 1.8712 0.9419 -0.9665 H 1 UNK 0.2921 @BOND 1 8 7 1 2 12 3 1 3 2 3 ar 4 2 1 ar 5 7 1 1 6 7 10 1 7 3 4 ar 8 1 6 ar 9 9 10 ar 10 10 11 ar 11 4 5 ar 12 6 5 ar 13 2 13 1 14 4 14 1 15 5 15 1 16 6 16 1 17 7 17 1 18 8 18 1 19 8 19 1 20 8 20 1 21 12 21 1 @MOLECULE FDBF01294 14 14 0 0 0 SMALL GASTEIGER @ATOM 1 Cl -0.6940 -2.7290 -0.4530 Cl 1 UNK -0.0816 2 C -1.4580 -1.2080 -0.1530 C.ar 1 UNK 0.0630 3 C1 -0.7950 0.0000 -0.4150 C.ar 1 UNK 0.0617 4 C2 -1.4610 1.2080 -0.1530 C.ar 1 UNK 0.0630 5 Cl1 -0.7010 2.7300 -0.4530 Cl 1 UNK -0.0816 6 C3 -2.7600 1.2060 0.3570 C.ar 1 UNK -0.0415 7 C4 -3.4070 -0.0030 0.6120 C.ar 1 UNK -0.0589 8 C5 -2.7570 -1.2100 0.3570 C.ar 1 UNK -0.0415 9 N 0.5070 0.0020 -0.9260 N.pl3 1 UNK -0.3557 10 H -3.2418 2.0990 0.5454 H 1 UNK 0.0633 11 H1 -4.3674 -0.0043 0.9897 H 1 UNK 0.0618 12 H2 -3.2363 -2.1043 0.5453 H 1 UNK 0.0633 13 H3 0.9662 -0.8499 -1.1067 H 1 UNK 0.1424 14 H4 0.9642 0.8553 -1.1050 H 1 UNK 0.1424 @BOND 1 9 3 1 2 1 2 1 3 5 4 1 4 3 2 ar 5 3 4 ar 6 2 8 ar 7 4 6 ar 8 6 7 ar 9 8 7 ar 10 6 10 1 11 7 11 1 12 8 12 1 13 9 13 1 14 9 14 1 @MOLECULE FDBF01295 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 S -2.5730 -0.3330 -1.4850 S.2 1 UNK -0.0590 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 -0.1468 5 C1 -3.1040 -1.2540 -0.1390 C.ar 1 UNK 0.0989 6 C2 -3.9410 -2.4520 -0.3510 C.3 1 UNK -0.0141 7 H -1.2280 1.5304 -0.6460 H 1 UNK 0.0926 8 H1 -4.1140 -2.5854 -1.3985 H 1 UNK 0.0298 9 H2 -4.8771 -2.3267 0.1520 H 1 UNK 0.0298 10 H3 -3.4384 -3.3120 0.0399 H 1 UNK 0.0298 @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 2 7 1 8 6 8 1 9 6 9 1 10 6 10 1 @MOLECULE FDBF01296 17 16 0 0 0 SMALL GASTEIGER @ATOM 1 N 5.0490 -1.6740 0.0130 N.4 1 UNK 0.2187 2 C 3.9610 -0.9840 -0.6820 C.3 1 UNK -0.0330 3 C1 2.6000 -1.7040 -0.5360 C.3 1 UNK -0.0065 4 C2 2.1210 -1.6960 0.9190 C.3 1 UNK -0.0578 5 C3 2.6040 -3.1410 -1.0710 C.3 1 UNK -0.0578 6 H 5.9181 -1.1563 -0.1174 H 1 UNK 0.1994 7 H1 5.1531 -2.6145 -0.3677 H 1 UNK 0.1994 8 H2 4.8339 -1.7320 1.0084 H 1 UNK 0.1994 9 H3 3.8700 0.0028 -0.2785 H 1 UNK 0.0816 10 H4 4.2051 -0.9679 -1.7236 H 1 UNK 0.0816 11 H5 1.9178 -1.1457 -1.1424 H 1 UNK 0.0347 12 H6 2.8051 -2.2550 1.5228 H 1 UNK 0.0234 13 H7 1.1492 -2.1399 0.9770 H 1 UNK 0.0234 14 H8 2.0742 -0.6875 1.2736 H 1 UNK 0.0234 15 H9 3.2769 -3.7361 -0.4897 H 1 UNK 0.0234 16 H10 2.9206 -3.1402 -2.0931 H 1 UNK 0.0234 17 H11 1.6173 -3.5494 -1.0036 H 1 UNK 0.0234 @BOND 1 5 3 1 2 2 3 1 3 2 1 1 4 3 4 1 5 1 6 1 6 1 7 1 7 1 8 1 8 2 9 1 9 2 10 1 10 3 11 1 11 4 12 1 12 4 13 1 13 4 14 1 14 5 15 1 15 5 16 1 16 5 17 1 @MOLECULE FDBF01297 14 13 0 0 0 SMALL GASTEIGER @ATOM 1 N 5.0490 -1.6740 0.0130 N.4 1 UNK 0.2265 2 C 3.9610 -0.9840 -0.6820 C.3 1 UNK 0.0637 3 O 2.9610 1.1410 -0.8880 O.3 1 UNK -0.4642 4 C1 3.9000 0.4490 -0.1750 C.2 1 UNK 0.3525 5 O1 4.5840 0.9070 0.7310 O.2 1 UNK -0.2448 6 C2 2.7890 2.5130 -0.5150 C.3 1 UNK 0.0819 7 H 5.1046 -2.6382 -0.3152 H 1 UNK 0.2000 8 H1 4.8698 -1.6664 1.0171 H 1 UNK 0.2000 9 H2 5.9306 -1.1982 -0.1787 H 1 UNK 0.2000 10 H3 4.1461 -0.9869 -1.7359 H 1 UNK 0.0931 11 H4 3.0318 -1.4802 -0.4944 H 1 UNK 0.0931 12 H5 2.0360 2.9584 -1.1311 H 1 UNK 0.0661 13 H6 3.7128 3.0367 -0.6460 H 1 UNK 0.0661 14 H7 2.4897 2.5689 0.5108 H 1 UNK 0.0661 @BOND 1 3 6 1 2 3 4 1 3 2 4 1 4 2 1 1 5 4 5 2 6 1 7 1 7 1 8 1 8 1 9 1 9 2 10 1 10 2 11 1 11 6 12 1 12 6 13 1 13 6 14 1 @MOLECULE FDBF01298 23 22 0 0 0 SMALL GASTEIGER @ATOM 1 N 5.0490 -1.6740 0.0130 N.4 1 UNK 0.2289 2 C 3.9610 -0.9840 -0.6820 C.3 1 UNK 0.0766 3 O 2.9610 1.1410 -0.8880 O.3 1 UNK -0.4640 4 C1 3.9000 0.4490 -0.1750 C.2 1 UNK 0.3559 5 O1 4.5840 0.9070 0.7310 O.2 1 UNK -0.2444 6 C2 2.7890 2.5130 -0.5150 C.3 1 UNK 0.0819 7 C3 2.6000 -1.7040 -0.5360 C.3 1 UNK 0.0068 8 C4 2.1210 -1.6960 0.9190 C.3 1 UNK -0.0570 9 C5 2.6040 -3.1410 -1.0710 C.3 1 UNK -0.0570 10 H 5.1046 -2.6382 -0.3152 H 1 UNK 0.2003 11 H1 4.8698 -1.6664 1.0171 H 1 UNK 0.2003 12 H2 5.9306 -1.1982 -0.1787 H 1 UNK 0.2003 13 H3 4.1668 -0.9899 -1.7320 H 1 UNK 0.0971 14 H4 2.0360 2.9584 -1.1311 H 1 UNK 0.0661 15 H5 3.7128 3.0367 -0.6460 H 1 UNK 0.0661 16 H6 2.4897 2.5689 0.5108 H 1 UNK 0.0661 17 H7 1.9178 -1.1457 -1.1424 H 1 UNK 0.0356 18 H8 2.8051 -2.2550 1.5228 H 1 UNK 0.0234 19 H9 1.1492 -2.1399 0.9770 H 1 UNK 0.0234 20 H10 2.0742 -0.6875 1.2736 H 1 UNK 0.0234 21 H11 3.2769 -3.7361 -0.4897 H 1 UNK 0.0234 22 H12 2.9206 -3.1402 -2.0931 H 1 UNK 0.0234 23 H13 1.6173 -3.5494 -1.0036 H 1 UNK 0.0234 @BOND 1 9 7 1 2 3 6 1 3 3 4 1 4 2 7 1 5 2 4 1 6 2 1 1 7 7 8 1 8 4 5 2 9 1 10 1 10 1 11 1 11 1 12 1 12 2 13 1 13 6 14 1 14 6 15 1 15 6 16 1 16 7 17 1 17 8 18 1 18 8 19 1 19 8 20 1 20 9 21 1 21 9 22 1 22 9 23 1 @MOLECULE FDBF01299 12 11 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.5000 2.1020 0.0500 O.3 1 UNK -0.3917 2 O1 2.9610 1.1410 -0.8880 O.3 1 UNK -0.4645 3 C 3.9000 0.4490 -0.1750 C.2 1 UNK 0.2943 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 0.1152 6 C2 1.7280 2.6030 0.5640 C.3 1 UNK 0.0783 7 H -0.1839 2.1567 0.7358 H 1 UNK 0.2095 8 H1 4.0443 -0.5427 -0.4212 H 1 UNK 0.1512 9 H2 2.4817 3.0807 -1.3683 H 1 UNK 0.0720 10 H3 3.7135 2.9054 -0.1459 H 1 UNK 0.0720 11 H4 1.6031 3.6237 0.8599 H 1 UNK 0.0591 12 H5 2.0267 2.0248 1.4133 H 1 UNK 0.0591 @BOND 1 2 5 1 2 2 3 1 3 5 6 1 4 3 4 2 5 1 6 1 6 1 7 1 7 3 8 1 8 5 9 1 9 5 10 1 10 6 11 1 11 6 12 1 @MOLECULE FDBF01300 21 23 0 0 0 SMALL GASTEIGER @ATOM 1 N -0.8000 1.3750 0.2810 N.ar 1 UNK -0.3003 2 C -0.1540 0.2230 0.8820 C.3 1 UNK 0.1601 3 C1 -1.1110 -0.8700 0.3970 C.ar 1 UNK 0.0122 4 C2 -2.1920 -0.3270 -0.3340 C.ar 1 UNK 0.0249 5 C3 -1.9690 1.1010 -0.3550 C.ar 1 UNK 0.1433 6 N1 -2.6750 2.0860 -0.8240 N.ar 1 UNK -0.2358 7 C4 -1.8110 3.2760 -0.4530 C.ar 1 UNK 0.0462 8 C5 -0.6280 2.7780 0.4270 C.ar 1 UNK 0.0274 9 C6 -3.2070 -1.0870 -0.8700 C.ar 1 UNK -0.0507 10 C7 -3.1300 -2.4650 -0.6630 C.ar 1 UNK -0.0611 11 C8 -2.0630 -3.0340 0.0630 C.ar 1 UNK -0.0613 12 C9 -1.0450 -2.2370 0.6010 C.ar 1 UNK -0.0536 13 O -0.2480 0.2610 2.3020 O.3 1 UNK -0.3679 14 H 0.8834 0.1254 0.6385 H 1 UNK 0.0890 15 H1 -1.9796 4.2537 -0.7370 H 1 UNK 0.0845 16 H2 0.0761 3.3112 0.9609 H 1 UNK 0.0826 17 H3 -3.9844 -0.6599 -1.3975 H 1 UNK 0.0625 18 H4 -3.8660 -3.0778 -1.0475 H 1 UNK 0.0618 19 H5 -2.0319 -4.0564 0.2002 H 1 UNK 0.0618 20 H6 -0.2678 -2.6571 1.1344 H 1 UNK 0.0622 21 H7 -1.1783 0.3494 2.5622 H 1 UNK 0.2123 @BOND 1 1 2 1 2 1 5 ar 3 1 8 ar 4 2 13 1 5 2 3 1 6 3 4 ar 7 3 12 ar 8 4 5 1 9 4 9 ar 10 5 6 ar 11 6 7 ar 12 7 8 ar 13 9 10 ar 14 10 11 ar 15 11 12 ar 16 2 14 1 17 7 15 1 18 8 16 1 19 9 17 1 20 10 18 1 21 11 19 1 22 12 20 1 23 13 21 1 @MOLECULE FDBF01301 15 15 0 0 0 SMALL GASTEIGER @ATOM 1 O -3.2740 0.5170 0.2150 O.3 1 UNK -0.3489 2 C -2.4750 0.8430 -0.9390 C.3 1 UNK 0.0533 3 C1 -1.1480 0.0970 -0.8050 C.3 1 UNK 0.0015 4 C2 -1.4700 -1.0290 0.1570 C.3 1 UNK 0.1078 5 C3 -2.5740 -0.4340 1.0330 C.3 1 UNK 0.1824 6 O1 -1.9890 -2.1290 -0.5870 O.3 1 UNK -0.3867 7 O2 -3.4500 -1.4410 1.5320 O.3 1 UNK -0.3650 8 H -2.2990 1.8978 -0.9753 H 1 UNK 0.0562 9 H1 -2.9786 0.5573 -1.8388 H 1 UNK 0.0562 10 H2 -0.3887 0.7362 -0.4051 H 1 UNK 0.0314 11 H3 -0.7698 -0.2520 -1.7431 H 1 UNK 0.0314 12 H4 -0.6287 -1.3762 0.7196 H 1 UNK 0.0644 13 H5 -2.1585 0.0396 1.8979 H 1 UNK 0.0934 14 H6 -2.7545 -1.8360 -1.1058 H 1 UNK 0.2100 15 H7 -3.8607 -1.9096 0.7886 H 1 UNK 0.2126 @BOND 1 1 2 1 2 1 5 1 3 2 3 1 4 3 4 1 5 4 6 1 6 4 5 1 7 5 7 1 8 2 8 1 9 2 9 1 10 3 10 1 11 3 11 1 12 4 12 1 13 5 13 1 14 6 14 1 15 7 15 1 @MOLECULE FDBF01302 20 20 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.0550 0.0830 0.3960 C.3 1 UNK 0.0523 2 O 0.2830 -0.4650 1.7020 O.3 1 UNK -0.3944 3 C1 1.1310 1.2130 0.1430 C.3 1 UNK 0.0245 4 C2 1.0000 2.4170 1.0930 C.3 1 UNK -0.0548 5 F 2.8700 1.3730 -2.1000 F 1 UNK -0.2020 6 C3 3.3200 0.8300 -0.9650 C.ar 1 UNK 0.1629 7 C4 2.5740 0.7040 0.1670 C.ar 1 UNK 0.0845 8 N 2.9680 0.1730 1.3240 N.ar 1 UNK -0.2371 9 C5 4.2420 -0.2640 1.3080 C.ar 1 UNK 0.1164 10 N1 5.1030 -0.2100 0.2740 N.ar 1 UNK -0.2408 11 C6 4.6070 0.3450 -0.8520 C.ar 1 UNK 0.0663 12 H 0.1552 -0.6851 -0.3422 H 1 UNK 0.0563 13 H1 -0.9324 0.4903 0.3320 H 1 UNK 0.0563 14 H2 1.1803 -0.8306 1.7471 H 1 UNK 0.2094 15 H3 0.9092 1.5451 -0.8497 H 1 UNK 0.0384 16 H4 1.2179 2.1071 2.0937 H 1 UNK 0.0237 17 H5 0.0020 2.8002 1.0476 H 1 UNK 0.0237 18 H6 1.6890 3.1807 0.7981 H 1 UNK 0.0237 19 H7 4.5960 -0.6851 2.1812 H 1 UNK 0.1047 20 H8 5.2256 0.4104 -1.6755 H 1 UNK 0.0860 @BOND 1 5 6 1 2 6 11 ar 3 6 7 ar 4 11 10 ar 5 3 7 1 6 3 1 1 7 3 4 1 8 7 8 ar 9 10 9 ar 10 1 2 1 11 9 8 ar 12 1 12 1 13 1 13 1 14 2 14 1 15 3 15 1 16 4 16 1 17 4 17 1 18 4 18 1 19 9 19 1 20 11 20 1 @MOLECULE FDBF01303 21 21 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.2420 -1.0820 -0.6280 C.3 1 UNK 0.0691 2 C1 0.0550 0.0830 0.3960 C.3 1 UNK 0.0745 3 O 0.2830 -0.4650 1.7020 O.3 1 UNK -0.3900 4 C2 1.1310 1.2130 0.1430 C.3 1 UNK -0.0280 5 C3 1.0000 2.4170 1.0930 C.3 1 UNK -0.0629 6 N -0.6490 -2.2310 -0.4380 N.ar 1 UNK -0.2496 7 N1 -0.2760 -3.2360 0.3460 N.ar 1 UNK -0.1583 8 C4 -1.3450 -4.0270 0.2340 C.ar 1 UNK 0.1379 9 N2 -2.3460 -3.5610 -0.5700 N.ar 1 UNK -0.2228 10 C5 -1.8650 -2.4110 -0.9820 C.ar 1 UNK 0.1143 11 H 0.0721 -0.6904 -1.6092 H 1 UNK 0.0535 12 H1 1.2358 -1.4500 -0.4800 H 1 UNK 0.0535 13 H2 -0.9238 0.5042 0.2992 H 1 UNK 0.0611 14 H3 1.1787 -0.8347 1.7457 H 1 UNK 0.2099 15 H4 1.0232 1.5629 -0.8624 H 1 UNK 0.0288 16 H5 2.0910 0.7761 0.3229 H 1 UNK 0.0288 17 H6 0.0495 2.8858 0.9457 H 1 UNK 0.0231 18 H7 1.7801 3.1200 0.8875 H 1 UNK 0.0231 19 H8 1.0794 2.0822 2.1062 H 1 UNK 0.0231 20 H9 -1.4111 -4.9330 0.7237 H 1 UNK 0.1065 21 H10 -2.3419 -1.7535 -1.6186 H 1 UNK 0.1044 @BOND 1 10 9 ar 2 10 6 ar 3 1 6 1 4 1 2 1 5 9 8 ar 6 6 7 ar 7 4 2 1 8 4 5 1 9 8 7 ar 10 2 3 1 11 1 11 1 12 1 12 1 13 2 13 1 14 3 14 1 15 4 15 1 16 4 16 1 17 5 17 1 18 5 18 1 19 5 19 1 20 8 20 1 21 10 21 1 @MOLECULE FDBF01304 23 23 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.2420 -1.0820 -0.6280 C.3 1 UNK -0.0383 2 C1 0.0550 0.0830 0.3960 C.3 1 UNK 0.0605 3 O 0.2830 -0.4650 1.7020 O.3 1 UNK -0.3914 4 C2 1.1310 1.2130 0.1430 C.3 1 UNK 0.0271 5 C3 1.0000 2.4170 1.0930 C.3 1 UNK -0.0545 6 F 2.8700 1.3730 -2.1000 F 1 UNK -0.2020 7 C4 3.3200 0.8300 -0.9650 C.ar 1 UNK 0.1629 8 C5 2.5740 0.7040 0.1670 C.ar 1 UNK 0.0848 9 N 2.9680 0.1730 1.3240 N.ar 1 UNK -0.2371 10 C6 4.2420 -0.2640 1.3080 C.ar 1 UNK 0.1164 11 N1 5.1030 -0.2100 0.2740 N.ar 1 UNK -0.2408 12 C7 4.6070 0.3450 -0.8520 C.ar 1 UNK 0.0663 13 H 0.0800 -0.7145 -1.6198 H 1 UNK 0.0255 14 H1 -0.4620 -1.8594 -0.4163 H 1 UNK 0.0255 15 H2 1.2361 -1.4699 -0.5493 H 1 UNK 0.0255 16 H3 -0.9238 0.5042 0.2992 H 1 UNK 0.0597 17 H4 1.1787 -0.8347 1.7457 H 1 UNK 0.2098 18 H5 0.9092 1.5451 -0.8497 H 1 UNK 0.0387 19 H6 1.2179 2.1071 2.0937 H 1 UNK 0.0237 20 H7 0.0020 2.8002 1.0476 H 1 UNK 0.0237 21 H8 1.6890 3.1807 0.7981 H 1 UNK 0.0237 22 H9 4.5960 -0.6851 2.1812 H 1 UNK 0.1047 23 H10 5.2256 0.4104 -1.6755 H 1 UNK 0.0860 @BOND 1 6 7 1 2 7 12 ar 3 7 8 ar 4 12 11 ar 5 1 2 1 6 4 8 1 7 4 2 1 8 4 5 1 9 8 9 ar 10 11 10 ar 11 2 3 1 12 10 9 ar 13 1 13 1 14 1 14 1 15 1 15 1 16 2 16 1 17 3 17 1 18 4 18 1 19 5 19 1 20 5 20 1 21 5 21 1 22 10 22 1 23 12 23 1 @MOLECULE FDBF01305 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 F 2.8700 1.3730 -2.1000 F 1 UNK -0.2023 2 C 3.3200 0.8300 -0.9650 C.ar 1 UNK 0.1594 3 C1 2.5740 0.7040 0.1670 C.ar 1 UNK 0.0660 4 N 2.9680 0.1730 1.3240 N.ar 1 UNK -0.2409 5 C2 4.2420 -0.2640 1.3080 C.ar 1 UNK 0.1161 6 N1 5.1030 -0.2100 0.2740 N.ar 1 UNK -0.2409 7 C3 4.6070 0.3450 -0.8520 C.ar 1 UNK 0.0660 8 H 1.6046 1.0555 0.1247 H 1 UNK 0.0860 9 H1 4.5960 -0.6851 2.1812 H 1 UNK 0.1047 10 H2 5.2256 0.4104 -1.6755 H 1 UNK 0.0860 @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 3 8 1 9 5 9 1 10 7 10 1 @MOLECULE FDBF01306 21 20 0 0 0 SMALL GASTEIGER @ATOM 1 N 2.0150 0.2880 -0.0510 N.4 1 UNK 0.2385 2 C 2.6910 -0.3130 1.1730 C.3 1 UNK -0.0417 3 C1 2.0460 -0.7180 -1.1930 C.3 1 UNK -0.0417 4 C2 2.7540 1.5520 -0.4690 C.3 1 UNK -0.0417 5 C3 0.5710 0.6320 0.2840 C.3 1 UNK -0.0071 6 C4 -0.2000 -0.6100 0.7280 C.3 1 UNK 0.0841 7 O -0.0830 -1.5880 -0.3060 O.3 1 UNK -0.3898 8 H 3.7063 -0.5547 0.9371 H 1 UNK 0.0778 9 H1 2.1719 -1.2013 1.4670 H 1 UNK 0.0778 10 H2 2.6700 0.3945 1.9755 H 1 UNK 0.0778 11 H3 1.5707 -0.2955 -2.0535 H 1 UNK 0.0778 12 H4 1.5275 -1.6068 -0.8996 H 1 UNK 0.0778 13 H5 3.0616 -0.9589 -1.4287 H 1 UNK 0.0778 14 H6 2.2790 1.9748 -1.3295 H 1 UNK 0.0778 15 H7 3.7693 1.3101 -0.7048 H 1 UNK 0.0778 16 H8 2.7330 2.2593 0.3336 H 1 UNK 0.0778 17 H9 0.0996 1.0448 -0.5833 H 1 UNK 0.0837 18 H10 0.5670 1.3400 1.0862 H 1 UNK 0.0837 19 H11 0.2152 -0.9905 1.6378 H 1 UNK 0.0610 20 H12 -1.2282 -0.3700 0.9014 H 1 UNK 0.0610 21 H13 0.8536 -1.7946 -0.4512 H 1 UNK 0.2096 @BOND 1 3 1 1 2 4 1 1 3 7 6 1 4 1 5 1 5 1 2 1 6 5 6 1 7 2 8 1 8 2 9 1 9 2 10 1 10 3 11 1 11 3 12 1 12 3 13 1 13 4 14 1 14 4 15 1 15 4 16 1 16 5 17 1 17 5 18 1 18 6 19 1 19 6 20 1 20 7 21 1 @MOLECULE FDBF01307 14 13 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.5710 0.6320 0.2840 C.3 1 UNK -0.0386 2 C1 -0.2000 -0.6100 0.7280 C.3 1 UNK 0.0575 3 O -0.0830 -1.5880 -0.3060 O.3 1 UNK -0.3917 4 C2 -1.6760 -0.3440 1.0270 C.3 1 UNK 0.0126 5 O1 -3.4300 1.0110 0.2340 O.co2 1 UNK -0.5497 6 C3 -2.5050 0.2280 -0.1320 C.2 1 UNK 0.0442 7 O2 -2.1830 -0.1390 -1.2950 O.co2 1 UNK -0.5497 8 H 1.5908 0.3697 0.0938 H 1 UNK 0.0255 9 H1 0.5310 1.3716 1.0562 H 1 UNK 0.0255 10 H2 0.1312 1.0246 -0.6089 H 1 UNK 0.0255 11 H3 0.2257 -0.9496 1.6491 H 1 UNK 0.0594 12 H4 -0.4788 -1.2445 -1.1222 H 1 UNK 0.2098 13 H5 -2.1223 -1.2704 1.3227 H 1 UNK 0.0350 14 H6 -1.6852 0.4088 1.7874 H 1 UNK 0.0350 @BOND 1 7 6 ar 2 3 2 1 3 6 5 ar 4 6 4 1 5 1 2 1 6 2 4 1 7 1 8 1 8 1 9 1 9 1 10 1 10 2 11 1 11 3 12 1 12 4 13 1 13 4 14 1 @MOLECULE FDBF01308 24 24 0 0 0 SMALL GASTEIGER @ATOM 1 O -1.4520 -1.8770 -0.3730 O.2 1 UNK -0.2756 2 C -1.9330 -0.8010 -0.7330 C.2 1 UNK 0.2158 3 N -3.0120 -0.1860 -0.1170 N.am 1 UNK -0.2933 4 C1 -3.5810 -0.6730 1.1330 C.3 1 UNK 0.0654 5 C2 -4.3860 0.5020 1.6760 C.3 1 UNK -0.0276 6 C3 -4.8080 1.2550 0.4160 C.3 1 UNK -0.0351 7 C4 -3.6120 1.0860 -0.5090 C.3 1 UNK 0.0154 8 O1 -4.5030 -2.7210 1.8220 O.co2 1 UNK -0.5479 9 C5 -4.4590 -1.8400 0.7930 C.2 1 UNK 0.0622 10 O2 -5.0590 -1.9840 -0.2620 O.co2 1 UNK -0.5479 11 C6 -1.3580 -0.0690 -1.9190 C.3 1 UNK 0.0213 12 C7 -2.0460 -0.5230 -3.1910 C.3 1 UNK -0.0570 13 H -2.8626 -0.9976 1.8565 H 1 UNK 0.0562 14 H1 -5.2404 0.1608 2.2223 H 1 UNK 0.0287 15 H2 -3.8294 1.1095 2.3587 H 1 UNK 0.0287 16 H3 -5.6881 0.8227 -0.0123 H 1 UNK 0.0281 17 H4 -5.0519 2.2800 0.6024 H 1 UNK 0.0281 18 H5 -3.9277 1.0545 -1.5309 H 1 UNK 0.0465 19 H6 -2.9216 1.8994 -0.4281 H 1 UNK 0.0465 20 H7 -1.5061 0.9831 -1.7920 H 1 UNK 0.0356 21 H8 -0.3118 -0.2820 -1.9900 H 1 UNK 0.0356 22 H9 -3.0929 -0.3122 -3.1250 H 1 UNK 0.0234 23 H10 -1.9015 -1.5755 -3.3185 H 1 UNK 0.0234 24 H11 -1.6293 -0.0018 -4.0274 H 1 UNK 0.0234 @BOND 1 12 11 1 2 11 2 1 3 2 1 2 4 2 3 am 5 7 3 1 6 7 6 1 7 10 9 ar 8 3 4 1 9 6 5 1 10 9 4 1 11 9 8 ar 12 4 5 1 13 4 13 1 14 5 14 1 15 5 15 1 16 6 16 1 17 6 17 1 18 7 18 1 19 7 19 1 20 11 20 1 21 11 21 1 22 12 22 1 23 12 23 1 24 12 24 1 @MOLECULE FDBF01309 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.3260 1.4060 -0.8350 C.3 1 UNK -0.0159 2 S 4.9350 -1.2240 -0.2740 S.2 1 UNK -0.0808 3 C1 3.8210 0.0300 -0.6370 C.ar 1 UNK 0.0752 4 N 2.5550 -0.3160 -0.7180 N.ar 1 UNK -0.2526 5 C2 2.4470 -1.6720 -0.4770 C.ar 1 UNK 0.0350 6 C3 3.6290 -2.3340 -0.2170 C.ar 1 UNK -0.0046 7 H 3.5065 2.0589 -1.0518 H 1 UNK 0.0298 8 H1 5.0174 1.4181 -1.6516 H 1 UNK 0.0298 9 H2 4.8195 1.7364 0.0551 H 1 UNK 0.0298 10 H3 1.5377 -2.1599 -0.4906 H 1 UNK 0.0835 11 H4 3.7143 -3.3431 -0.0185 H 1 UNK 0.0709 @BOND 1 1 3 1 2 4 3 ar 3 4 5 ar 4 3 2 ar 5 5 6 ar 6 2 6 ar 7 1 7 1 8 1 8 1 9 1 9 1 10 5 10 1 11 6 11 1 @MOLECULE FDBF01310 20 20 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.3260 1.4060 -0.8350 C.3 1 UNK 0.0174 2 N 4.3620 2.1660 0.4210 N.4 1 UNK 0.2356 3 C1 3.0290 2.6690 0.7440 C.3 1 UNK -0.0430 4 C2 5.3170 3.2660 0.3190 C.3 1 UNK -0.0430 5 S 4.9350 -1.2240 -0.2740 S.2 1 UNK -0.0753 6 C3 3.8210 0.0300 -0.6370 C.ar 1 UNK 0.1227 7 N1 2.5550 -0.3160 -0.7180 N.ar 1 UNK -0.2469 8 C4 2.4470 -1.6720 -0.4770 C.ar 1 UNK 0.0353 9 C5 3.6290 -2.3340 -0.2170 C.ar 1 UNK -0.0044 10 H 3.6858 1.9125 -1.5268 H 1 UNK 0.0887 11 H1 5.3261 1.3398 -1.2095 H 1 UNK 0.0887 12 H2 4.6642 1.5465 1.1729 H 1 UNK 0.2032 13 H3 2.6956 3.3218 -0.0355 H 1 UNK 0.0778 14 H4 3.0650 3.2066 1.6684 H 1 UNK 0.0778 15 H5 2.3501 1.8470 0.8356 H 1 UNK 0.0778 16 H6 5.0162 3.9278 -0.4661 H 1 UNK 0.0778 17 H7 6.2894 2.8752 0.1031 H 1 UNK 0.0778 18 H8 5.3452 3.8009 1.2453 H 1 UNK 0.0778 19 H9 1.5377 -2.1599 -0.4906 H 1 UNK 0.0835 20 H10 3.7143 -3.3431 -0.0185 H 1 UNK 0.0709 @BOND 1 1 6 1 2 1 2 1 3 7 6 ar 4 7 8 ar 5 6 5 ar 6 8 9 ar 7 5 9 ar 8 4 2 1 9 2 3 1 10 1 10 1 11 1 11 1 12 2 12 1 13 3 13 1 14 3 14 1 15 3 15 1 16 4 16 1 17 4 17 1 18 4 18 1 19 8 19 1 20 9 20 1 @MOLECULE FDBF01311 14 14 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.3260 1.4060 -0.8350 C.3 1 UNK -0.0159 2 C1 1.0900 -2.2940 -0.5170 C.3 1 UNK -0.0218 3 S 4.9350 -1.2240 -0.2740 S.2 1 UNK -0.0805 4 C2 3.8210 0.0300 -0.6370 C.ar 1 UNK 0.0755 5 N 2.5550 -0.3160 -0.7180 N.ar 1 UNK -0.2495 6 C3 2.4470 -1.6720 -0.4770 C.ar 1 UNK 0.0456 7 C4 3.6290 -2.3340 -0.2170 C.ar 1 UNK -0.0016 8 H 3.5065 2.0589 -1.0518 H 1 UNK 0.0298 9 H1 5.0174 1.4181 -1.6516 H 1 UNK 0.0298 10 H2 4.8195 1.7364 0.0551 H 1 UNK 0.0298 11 H3 0.3604 -1.5441 -0.7413 H 1 UNK 0.0293 12 H4 0.8703 -2.7322 0.4341 H 1 UNK 0.0293 13 H5 1.0669 -3.0514 -1.2725 H 1 UNK 0.0293 14 H6 3.7143 -3.3431 -0.0185 H 1 UNK 0.0712 @BOND 1 1 4 1 2 5 4 ar 3 5 6 ar 4 4 3 ar 5 2 6 1 6 6 7 ar 7 3 7 ar 8 1 8 1 9 1 9 1 10 1 10 1 11 2 11 1 12 2 12 1 13 2 13 1 14 7 14 1 @MOLECULE FDBF01312 23 23 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.3260 1.4060 -0.8350 C.3 1 UNK 0.0174 2 N 4.3620 2.1660 0.4210 N.4 1 UNK 0.2356 3 C1 3.0290 2.6690 0.7440 C.3 1 UNK -0.0430 4 C2 5.3170 3.2660 0.3190 C.3 1 UNK -0.0430 5 C3 1.0900 -2.2940 -0.5170 C.3 1 UNK -0.0218 6 S 4.9350 -1.2240 -0.2740 S.2 1 UNK -0.0751 7 C4 3.8210 0.0300 -0.6370 C.ar 1 UNK 0.1230 8 N1 2.5550 -0.3160 -0.7180 N.ar 1 UNK -0.2438 9 C5 2.4470 -1.6720 -0.4770 C.ar 1 UNK 0.0459 10 C6 3.6290 -2.3340 -0.2170 C.ar 1 UNK -0.0014 11 H 3.6858 1.9125 -1.5268 H 1 UNK 0.0887 12 H1 5.3261 1.3398 -1.2095 H 1 UNK 0.0887 13 H2 4.6642 1.5465 1.1729 H 1 UNK 0.2032 14 H3 2.6956 3.3218 -0.0355 H 1 UNK 0.0778 15 H4 3.0650 3.2066 1.6684 H 1 UNK 0.0778 16 H5 2.3501 1.8470 0.8356 H 1 UNK 0.0778 17 H6 5.0162 3.9278 -0.4661 H 1 UNK 0.0778 18 H7 6.2894 2.8752 0.1031 H 1 UNK 0.0778 19 H8 5.3452 3.8009 1.2453 H 1 UNK 0.0778 20 H9 0.3604 -1.5441 -0.7413 H 1 UNK 0.0293 21 H10 0.8703 -2.7322 0.4341 H 1 UNK 0.0293 22 H11 1.0669 -3.0514 -1.2725 H 1 UNK 0.0293 23 H12 3.7143 -3.3431 -0.0185 H 1 UNK 0.0712 @BOND 1 1 7 1 2 1 2 1 3 8 7 ar 4 8 9 ar 5 7 6 ar 6 5 9 1 7 9 10 ar 8 6 10 ar 9 4 2 1 10 2 3 1 11 1 11 1 12 1 12 1 13 2 13 1 14 3 14 1 15 3 15 1 16 3 16 1 17 4 17 1 18 4 18 1 19 4 19 1 20 5 20 1 21 5 21 1 22 5 22 1 23 10 23 1 @MOLECULE FDBF01313 15 14 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.0900 -2.2940 -0.5170 C.3 1 UNK -0.0179 2 C1 -2.2110 -2.1380 -0.0870 C.3 1 UNK -0.0262 3 C2 -1.2640 -3.0760 0.6510 C.3 1 UNK 0.0335 4 N -2.5830 -1.0110 0.7360 N.4 1 UNK 0.2191 5 S 0.2980 -2.2630 1.1070 S.3 1 UNK -0.1589 6 H 2.0576 -1.8420 -0.4506 H 1 UNK 0.0341 7 H1 0.4899 -1.7509 -1.2169 H 1 UNK 0.0341 8 H2 1.1915 -3.3074 -0.8451 H 1 UNK 0.0341 9 H3 -3.0942 -2.6776 -0.3584 H 1 UNK 0.0821 10 H4 -1.7095 -1.7689 -0.9571 H 1 UNK 0.0821 11 H5 -1.0453 -3.9112 0.0189 H 1 UNK 0.0429 12 H6 -1.7477 -3.3850 1.5541 H 1 UNK 0.0429 13 H7 -3.0633 -1.3442 1.5719 H 1 UNK 0.1994 14 H8 -3.2035 -0.3958 0.2098 H 1 UNK 0.1994 15 H9 -1.7449 -0.4970 1.0076 H 1 UNK 0.1994 @BOND 1 1 5 1 2 2 3 1 3 2 4 1 4 3 5 1 5 1 6 1 6 1 7 1 7 1 8 1 8 2 9 1 9 2 10 1 10 3 11 1 11 3 12 1 12 4 13 1 13 4 14 1 14 4 15 1 @MOLECULE FDBF01314 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 O -4.4210 2.3180 -1.1210 O.2 1 UNK -0.1267 2 N -4.9020 1.1750 -1.1490 N.pl3 1 UNK 0.0486 3 O1 -6.0780 0.9000 -1.4330 O.2 1 UNK -0.1267 4 C -3.4400 0.0330 0.3800 C.2 1 UNK -0.0757 5 C1 -4.0390 0.0950 -0.8290 C.2 1 UNK 0.0830 6 H -2.8136 -0.7555 0.6057 H 1 UNK 0.0551 7 H1 -3.6087 0.7741 1.0781 H 1 UNK 0.0551 8 H2 -3.8679 -0.6479 -1.5246 H 1 UNK 0.0874 @BOND 1 1 2 2 2 2 3 2 3 2 5 1 4 4 5 2 5 4 6 1 6 4 7 1 7 5 8 1 @MOLECULE FDBF01315 16 16 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.0960 1.0490 -0.1290 C.ar 1 UNK 0.0332 2 C1 0.2000 0.5390 -0.0690 C.ar 1 UNK -0.0405 3 C2 1.2940 1.3950 -0.1980 C.ar 1 UNK -0.0600 4 C3 1.0900 2.7620 -0.3870 C.ar 1 UNK -0.0616 5 C4 -0.2070 3.2730 -0.4470 C.ar 1 UNK -0.0600 6 C5 -1.3000 2.4160 -0.3180 C.ar 1 UNK -0.0405 7 O -4.0330 1.6350 -0.1890 O.2 1 UNK -0.2792 8 C6 -3.5580 0.5160 -0.0360 C.2 1 UNK 0.2041 9 N -2.2060 0.1800 0.0020 N.am 1 UNK -0.2881 10 H 0.3502 -0.4724 0.0709 H 1 UNK 0.0636 11 H1 2.2534 1.0173 -0.1536 H 1 UNK 0.0618 12 H2 1.8989 3.3957 -0.4825 H 1 UNK 0.0618 13 H3 -0.3575 4.2844 -0.5867 H 1 UNK 0.0618 14 H4 -2.2596 2.7932 -0.3624 H 1 UNK 0.0636 15 H5 -4.2298 -0.2593 0.0766 H 1 UNK 0.1255 16 H6 -1.9985 -0.7731 0.1356 H 1 UNK 0.1545 @BOND 1 5 4 ar 2 5 6 ar 3 4 3 ar 4 6 1 ar 5 3 2 ar 6 7 8 2 7 1 2 ar 8 1 9 1 9 8 9 am 10 2 10 1 11 3 11 1 12 4 12 1 13 5 13 1 14 6 14 1 15 8 15 1 16 9 16 1 @MOLECULE FDBF01316 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 S 6.3690 2.1210 0.5720 S.2 1 UNK -0.0763 2 C 7.4580 0.7980 0.4900 C.ar 1 UNK -0.0042 3 C1 6.7620 -0.3570 0.2000 C.ar 1 UNK 0.0354 4 N 5.3970 -0.2150 0.0440 N.ar 1 UNK -0.2480 5 C2 5.0780 1.0480 0.2180 C.ar 1 UNK 0.1005 6 C3 3.7550 1.5940 0.1360 C.2 1 UNK -0.0366 7 C4 2.6460 0.8640 -0.1360 C.2 1 UNK -0.0962 8 H 8.4780 0.8572 0.6354 H 1 UNK 0.0709 9 H1 7.2321 -1.2708 0.1054 H 1 UNK 0.0835 10 H2 3.6398 2.6073 0.2941 H 1 UNK 0.0638 11 H3 2.7243 -0.1520 -0.2995 H 1 UNK 0.0536 12 H4 1.7233 1.3241 -0.1796 H 1 UNK 0.0536 @BOND 1 7 6 2 2 4 3 ar 3 4 5 ar 4 6 5 1 5 3 2 ar 6 5 1 ar 7 2 1 ar 8 2 8 1 9 3 9 1 10 6 10 1 11 7 11 1 12 7 12 1 @MOLECULE FDBF01317 19 18 0 0 0 SMALL GASTEIGER @ATOM 1 C -5.9600 -0.5710 0.0380 C.3 1 UNK -0.0019 2 O -7.9490 -1.9200 0.1830 O.co2 1 UNK -0.5495 3 C1 -6.5930 -1.9590 0.2570 C.2 1 UNK 0.0448 4 O1 -5.9760 -2.9930 0.4760 O.co2 1 UNK -0.5495 5 C2 -6.3990 -0.0530 -1.3650 C.3 1 UNK -0.0480 6 C3 -5.9860 -0.9280 -2.5430 C.3 1 UNK -0.0647 7 C4 -6.5270 0.3960 1.1210 C.3 1 UNK -0.0480 8 C5 -6.2490 -0.0060 2.5660 C.3 1 UNK -0.0647 9 H -4.8932 -0.6236 0.1018 H 1 UNK 0.0360 10 H1 -7.4662 0.0245 -1.3693 H 1 UNK 0.0269 11 H2 -5.8997 0.8832 -1.5034 H 1 UNK 0.0269 12 H3 -6.4576 -1.8848 -2.4592 H 1 UNK 0.0230 13 H4 -4.9233 -1.0526 -2.5394 H 1 UNK 0.0230 14 H5 -6.2873 -0.4608 -3.4572 H 1 UNK 0.0230 15 H6 -7.5877 0.4511 0.9918 H 1 UNK 0.0269 16 H7 -6.0271 1.3304 0.9732 H 1 UNK 0.0269 17 H8 -6.7271 -0.9402 2.7746 H 1 UNK 0.0230 18 H9 -6.6313 0.7453 3.2251 H 1 UNK 0.0230 19 H10 -5.1936 -0.1050 2.7119 H 1 UNK 0.0230 @BOND 1 6 5 1 2 5 1 1 3 1 3 1 4 1 7 1 5 2 3 ar 6 3 4 ar 7 7 8 1 8 1 9 1 9 5 10 1 10 5 11 1 11 6 12 1 12 6 13 1 13 6 14 1 14 7 15 1 15 7 16 1 16 8 17 1 17 8 18 1 18 8 19 1 @MOLECULE FDBF01318 16 15 0 0 0 SMALL GASTEIGER @ATOM 1 C -5.9600 -0.5710 0.0380 C.3 1 UNK -0.0045 2 O -7.9490 -1.9200 0.1830 O.co2 1 UNK -0.5495 3 C1 -6.5930 -1.9590 0.2570 C.2 1 UNK 0.0446 4 O1 -5.9760 -2.9930 0.4760 O.co2 1 UNK -0.5495 5 C2 -6.3990 -0.0530 -1.3650 C.3 1 UNK -0.0482 6 C3 -5.9860 -0.9280 -2.5430 C.3 1 UNK -0.0647 7 C4 -4.4180 -0.7340 0.1460 C.3 1 UNK -0.0573 8 H -6.2780 0.1432 0.7685 H 1 UNK 0.0358 9 H1 -7.4662 0.0245 -1.3693 H 1 UNK 0.0269 10 H2 -5.8997 0.8832 -1.5034 H 1 UNK 0.0269 11 H3 -6.4576 -1.8848 -2.4592 H 1 UNK 0.0230 12 H4 -4.9233 -1.0526 -2.5394 H 1 UNK 0.0230 13 H5 -6.2873 -0.4608 -3.4572 H 1 UNK 0.0230 14 H6 -4.0830 -1.4461 -0.5790 H 1 UNK 0.0236 15 H7 -4.1635 -1.0771 1.1270 H 1 UNK 0.0236 16 H8 -3.9461 0.2090 -0.0357 H 1 UNK 0.0236 @BOND 1 6 5 1 2 5 1 1 3 1 7 1 4 1 3 1 5 2 3 ar 6 3 4 ar 7 1 8 1 8 5 9 1 9 5 10 1 10 6 11 1 11 6 12 1 12 6 13 1 13 7 14 1 14 7 15 1 15 7 16 1 @MOLECULE FDBF01319 16 15 0 0 0 SMALL GASTEIGER @ATOM 1 C -5.9600 -0.5710 0.0380 C.3 1 UNK -0.0045 2 O -7.9490 -1.9200 0.1830 O.co2 1 UNK -0.5495 3 C1 -6.5930 -1.9590 0.2570 C.2 1 UNK 0.0446 4 O1 -5.9760 -2.9930 0.4760 O.co2 1 UNK -0.5495 5 C2 -6.5270 0.3960 1.1210 C.3 1 UNK -0.0482 6 C3 -6.2490 -0.0060 2.5660 C.3 1 UNK -0.0647 7 C4 -4.4180 -0.7340 0.1460 C.3 1 UNK -0.0573 8 H -6.1908 -0.1625 -0.9236 H 1 UNK 0.0358 9 H1 -7.5877 0.4511 0.9918 H 1 UNK 0.0269 10 H2 -6.0271 1.3304 0.9732 H 1 UNK 0.0269 11 H3 -6.7271 -0.9402 2.7746 H 1 UNK 0.0230 12 H4 -6.6313 0.7453 3.2251 H 1 UNK 0.0230 13 H5 -5.1936 -0.1050 2.7119 H 1 UNK 0.0230 14 H6 -4.1687 -1.1422 1.1032 H 1 UNK 0.0236 15 H7 -3.9496 0.2213 0.0326 H 1 UNK 0.0236 16 H8 -4.0743 -1.3934 -0.6234 H 1 UNK 0.0236 @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 1 8 1 8 5 9 1 9 5 10 1 10 6 11 1 11 6 12 1 12 6 13 1 13 7 14 1 14 7 15 1 15 7 16 1 @MOLECULE FDBF01320 19 19 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.0960 1.0490 -0.1290 C.ar 1 UNK 0.0334 2 C1 0.2000 0.5390 -0.0690 C.ar 1 UNK -0.0405 3 C2 1.2940 1.3950 -0.1980 C.ar 1 UNK -0.0600 4 C3 1.0900 2.7620 -0.3870 C.ar 1 UNK -0.0616 5 C4 -0.2070 3.2730 -0.4470 C.ar 1 UNK -0.0600 6 C5 -1.3000 2.4160 -0.3180 C.ar 1 UNK -0.0405 7 O -4.0330 1.6350 -0.1890 O.2 1 UNK -0.2758 8 C6 -3.5580 0.5160 -0.0360 C.2 1 UNK 0.2141 9 N -2.2060 0.1800 0.0020 N.am 1 UNK -0.2857 10 C7 -4.4180 -0.7340 0.1460 C.3 1 UNK 0.0125 11 H 0.3502 -0.4724 0.0709 H 1 UNK 0.0636 12 H1 2.2534 1.0173 -0.1536 H 1 UNK 0.0618 13 H2 1.8989 3.3957 -0.4825 H 1 UNK 0.0618 14 H3 -0.3575 4.2844 -0.5867 H 1 UNK 0.0618 15 H4 -2.2596 2.7932 -0.3624 H 1 UNK 0.0636 16 H5 -1.9985 -0.7731 0.1356 H 1 UNK 0.1548 17 H6 -5.4526 -0.4628 0.1149 H 1 UNK 0.0323 18 H7 -4.1958 -1.1854 1.0903 H 1 UNK 0.0323 19 H8 -4.2078 -1.4291 -0.6398 H 1 UNK 0.0323 @BOND 1 5 4 ar 2 5 6 ar 3 4 3 ar 4 6 1 ar 5 3 2 ar 6 7 8 2 7 1 2 ar 8 1 9 1 9 8 9 am 10 8 10 1 11 2 11 1 12 3 12 1 13 4 13 1 14 5 14 1 15 6 15 1 16 9 16 1 17 10 17 1 18 10 18 1 19 10 19 1 @MOLECULE FDBF01321 20 20 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.0960 1.0490 -0.1290 C.ar 1 UNK 0.0337 2 C1 0.2000 0.5390 -0.0690 C.ar 1 UNK -0.0333 3 C2 1.2940 1.3950 -0.1980 C.ar 1 UNK -0.0238 4 C3 1.0900 2.7620 -0.3870 C.ar 1 UNK -0.0545 5 C4 -0.2070 3.2730 -0.4470 C.ar 1 UNK -0.0595 6 C5 -1.3000 2.4160 -0.3180 C.ar 1 UNK -0.0404 7 O -4.0330 1.6350 -0.1890 O.2 1 UNK -0.2792 8 C6 -3.5580 0.5160 -0.0360 C.2 1 UNK 0.2041 9 N -2.2060 0.1800 0.0020 N.am 1 UNK -0.2881 10 C7 3.7550 1.5940 0.1360 C.2 1 UNK -0.0981 11 C8 2.6460 0.8640 -0.1360 C.2 1 UNK -0.0616 12 H 0.3502 -0.4724 0.0709 H 1 UNK 0.0642 13 H1 1.8989 3.3957 -0.4825 H 1 UNK 0.0623 14 H2 -0.3575 4.2844 -0.5867 H 1 UNK 0.0618 15 H3 -2.2596 2.7932 -0.3624 H 1 UNK 0.0636 16 H4 -4.2298 -0.2593 0.0766 H 1 UNK 0.1255 17 H5 -1.9985 -0.7731 0.1356 H 1 UNK 0.1545 18 H6 4.6801 1.1373 0.1607 H 1 UNK 0.0535 19 H7 3.6743 2.6065 0.3184 H 1 UNK 0.0535 20 H8 2.7707 -0.1451 -0.3125 H 1 UNK 0.0618 @BOND 1 5 4 ar 2 5 6 ar 3 4 3 ar 4 6 1 ar 5 3 11 1 6 3 2 ar 7 7 8 2 8 11 10 2 9 1 2 ar 10 1 9 1 11 8 9 am 12 2 12 1 13 4 13 1 14 5 14 1 15 6 15 1 16 8 16 1 17 9 17 1 18 10 18 1 19 10 19 1 20 11 20 1 @MOLECULE FDBF01322 23 23 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.0960 1.0490 -0.1290 C.ar 1 UNK 0.0339 2 C1 0.2000 0.5390 -0.0690 C.ar 1 UNK -0.0333 3 C2 1.2940 1.3950 -0.1980 C.ar 1 UNK -0.0238 4 C3 1.0900 2.7620 -0.3870 C.ar 1 UNK -0.0545 5 C4 -0.2070 3.2730 -0.4470 C.ar 1 UNK -0.0595 6 C5 -1.3000 2.4160 -0.3180 C.ar 1 UNK -0.0404 7 O -4.0330 1.6350 -0.1890 O.2 1 UNK -0.2758 8 C6 -3.5580 0.5160 -0.0360 C.2 1 UNK 0.2141 9 N -2.2060 0.1800 0.0020 N.am 1 UNK -0.2857 10 C7 -4.4180 -0.7340 0.1460 C.3 1 UNK 0.0125 11 C8 3.7550 1.5940 0.1360 C.2 1 UNK -0.0981 12 C9 2.6460 0.8640 -0.1360 C.2 1 UNK -0.0616 13 H 0.3502 -0.4724 0.0709 H 1 UNK 0.0642 14 H1 1.8989 3.3957 -0.4825 H 1 UNK 0.0623 15 H2 -0.3575 4.2844 -0.5867 H 1 UNK 0.0618 16 H3 -2.2596 2.7932 -0.3624 H 1 UNK 0.0636 17 H4 -1.9985 -0.7731 0.1356 H 1 UNK 0.1548 18 H5 -5.4526 -0.4628 0.1149 H 1 UNK 0.0323 19 H6 -4.1958 -1.1854 1.0903 H 1 UNK 0.0323 20 H7 -4.2078 -1.4291 -0.6398 H 1 UNK 0.0323 21 H8 4.6801 1.1373 0.1607 H 1 UNK 0.0535 22 H9 3.6743 2.6065 0.3184 H 1 UNK 0.0535 23 H10 2.7707 -0.1451 -0.3125 H 1 UNK 0.0618 @BOND 1 5 4 ar 2 5 6 ar 3 4 3 ar 4 6 1 ar 5 3 12 1 6 3 2 ar 7 7 8 2 8 12 11 2 9 1 2 ar 10 1 9 1 11 8 9 am 12 8 10 1 13 2 13 1 14 4 14 1 15 5 15 1 16 6 16 1 17 9 17 1 18 10 18 1 19 10 19 1 20 10 20 1 21 11 21 1 22 11 22 1 23 12 23 1 @MOLECULE FDBF01323 22 21 0 0 0 SMALL GASTEIGER @ATOM 1 C -5.9600 -0.5710 0.0380 C.3 1 UNK 0.0068 2 O -7.9490 -1.9200 0.1830 O.co2 1 UNK -0.5493 3 C1 -6.5930 -1.9590 0.2570 C.2 1 UNK 0.0476 4 O1 -5.9760 -2.9930 0.4760 O.co2 1 UNK -0.5493 5 C2 -6.3990 -0.0530 -1.3650 C.3 1 UNK -0.0454 6 C3 -5.9860 -0.9280 -2.5430 C.3 1 UNK -0.0644 7 C4 -6.5270 0.3960 1.1210 C.3 1 UNK -0.0454 8 C5 -6.2490 -0.0060 2.5660 C.3 1 UNK -0.0644 9 C6 -4.4180 -0.7340 0.1460 C.3 1 UNK -0.0544 10 H -7.4662 0.0245 -1.3693 H 1 UNK 0.0271 11 H1 -5.8997 0.8832 -1.5034 H 1 UNK 0.0271 12 H2 -6.4576 -1.8848 -2.4592 H 1 UNK 0.0230 13 H3 -4.9233 -1.0526 -2.5394 H 1 UNK 0.0230 14 H4 -6.2873 -0.4608 -3.4572 H 1 UNK 0.0230 15 H5 -7.5877 0.4511 0.9918 H 1 UNK 0.0271 16 H6 -6.0271 1.3304 0.9732 H 1 UNK 0.0271 17 H7 -6.7271 -0.9402 2.7746 H 1 UNK 0.0230 18 H8 -6.6313 0.7453 3.2251 H 1 UNK 0.0230 19 H9 -5.1936 -0.1050 2.7119 H 1 UNK 0.0230 20 H10 -4.0760 -1.4042 -0.6148 H 1 UNK 0.0239 21 H11 -4.1677 -1.1292 1.1083 H 1 UNK 0.0239 22 H12 -3.9488 0.2192 0.0189 H 1 UNK 0.0239 @BOND 1 6 5 1 2 5 1 1 3 1 9 1 4 1 3 1 5 1 7 1 6 2 3 ar 7 3 4 ar 8 7 8 1 9 5 10 1 10 5 11 1 11 6 12 1 12 6 13 1 13 6 14 1 14 7 15 1 15 7 16 1 16 8 17 1 17 8 18 1 18 8 19 1 19 9 20 1 20 9 21 1 21 9 22 1 @MOLECULE FDBF01324 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C 7.4520 -1.7170 0.0580 C.3 1 UNK -0.0531 2 C1 6.7970 -2.8580 0.8640 C.3 1 UNK -0.0531 3 C2 7.0880 -3.7740 -0.3430 C.3 1 UNK -0.0531 4 C3 7.0720 -2.5010 -1.2150 C.3 1 UNK -0.0531 5 H 8.5041 -1.6039 0.2165 H 1 UNK 0.0265 6 H1 7.1720 -0.6936 0.1966 H 1 UNK 0.0265 7 H2 5.7583 -2.7159 1.0778 H 1 UNK 0.0265 8 H3 7.1174 -3.1077 1.8539 H 1 UNK 0.0265 9 H4 6.3149 -4.4792 -0.5663 H 1 UNK 0.0265 10 H5 7.9136 -4.4546 -0.3506 H 1 UNK 0.0265 11 H6 7.8093 -2.4802 -1.9902 H 1 UNK 0.0265 12 H7 6.2246 -2.2346 -1.8116 H 1 UNK 0.0265 @BOND 1 1 2 1 2 1 4 1 3 2 3 1 4 3 4 1 5 1 5 1 6 1 6 1 7 2 7 1 8 2 8 1 9 3 9 1 10 3 10 1 11 4 11 1 12 4 12 1 @MOLECULE FDBF01325 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 F 5.7210 3.6100 -0.6490 F 1 UNK -0.2371 2 C 5.4260 2.5150 0.1010 C.3 1 UNK 0.1425 3 S 3.8480 1.8240 -0.4350 S.3 1 UNK -0.0580 4 C1 3.7200 0.4380 0.6470 C.2 1 UNK 0.1788 5 O 4.5700 0.1590 1.4840 O.2 1 UNK -0.2888 6 H 5.3605 2.7959 1.1314 H 1 UNK 0.0736 7 H1 6.1957 1.7818 -0.0213 H 1 UNK 0.0736 8 H2 2.8882 -0.1681 0.5716 H 1 UNK 0.1153 @BOND 1 1 2 1 2 3 2 1 3 3 4 1 4 4 5 2 5 2 6 1 6 2 7 1 7 4 8 1 @MOLECULE FDBF01326 5 4 0 0 0 SMALL GASTEIGER @ATOM 1 S 3.8480 1.8240 -0.4350 S.3 1 UNK -0.1090 2 C 3.7200 0.4380 0.6470 C.2 1 UNK 0.1735 3 O 4.5700 0.1590 1.4840 O.2 1 UNK -0.2891 4 H 2.7564 1.8691 -1.2450 H 1 UNK 0.1096 5 H1 2.8882 -0.1681 0.5716 H 1 UNK 0.1150 @BOND 1 1 2 1 2 2 3 2 3 1 4 1 4 2 5 1 @MOLECULE FDBF01327 20 19 0 0 0 SMALL GASTEIGER @ATOM 1 C -5.8700 0.8530 0.4960 C.3 1 UNK 0.0133 2 C1 -6.5540 -0.4340 0.9260 C.3 1 UNK -0.0492 3 C2 -3.7830 1.0740 1.8040 C.3 1 UNK 0.0133 4 C3 -3.4060 2.5450 1.8340 C.3 1 UNK -0.0492 5 O -4.1970 -0.0330 -1.6500 O.2 1 UNK -0.2529 6 C4 -3.6790 0.2720 -0.5720 C.2 1 UNK 0.2996 7 N -2.3010 0.2090 -0.3710 N.am 1 UNK -0.3132 8 N1 -4.4200 0.7180 0.5380 N.am 1 UNK -0.2863 9 H -6.1697 1.0906 -0.5033 H 1 UNK 0.0462 10 H1 -6.1577 1.6317 1.1711 H 1 UNK 0.0462 11 H2 -6.2769 -1.2247 0.2605 H 1 UNK 0.0245 12 H3 -7.6153 -0.3002 0.8987 H 1 UNK 0.0245 13 H4 -6.2514 -0.6833 1.9216 H 1 UNK 0.0245 14 H5 -2.8987 0.4844 1.9278 H 1 UNK 0.0462 15 H6 -4.4761 0.8854 2.5971 H 1 UNK 0.0462 16 H7 -2.7122 2.7515 1.0460 H 1 UNK 0.0245 17 H8 -2.9557 2.7786 2.7761 H 1 UNK 0.0245 18 H9 -4.2845 3.1411 1.7010 H 1 UNK 0.0245 19 H10 -1.7107 -0.0933 -1.0986 H 1 UNK 0.1465 20 H11 -1.9181 0.4668 0.4986 H 1 UNK 0.1465 @BOND 1 5 6 2 2 6 7 am 3 6 8 am 4 1 8 1 5 1 2 1 6 8 3 1 7 3 4 1 8 1 9 1 9 1 10 1 10 2 11 1 11 2 12 1 12 2 13 1 13 3 14 1 14 3 15 1 15 4 16 1 16 4 17 1 17 4 18 1 18 7 19 1 19 7 20 1 @MOLECULE FDBF01328 35 37 0 0 0 SMALL GASTEIGER @ATOM 1 O -5.6030 0.7420 -0.3960 O.3 1 UNK -0.4725 2 C -4.4350 0.2110 0.2300 C.3 1 UNK 0.2092 3 C1 -4.8090 -0.5570 1.4830 C.3 1 UNK 0.1352 4 O1 -5.5990 -1.6990 1.1400 O.3 1 UNK -0.4841 5 C2 -6.5910 -1.3830 0.2480 C.ar 1 UNK 0.1621 6 C3 -6.5990 -0.1950 -0.4880 C.ar 1 UNK 0.1632 7 C4 -7.6560 0.0830 -1.3540 C.ar 1 UNK -0.0163 8 C5 -8.6900 -0.8410 -1.5060 C.ar 1 UNK -0.0581 9 C6 -8.6680 -2.0400 -0.7920 C.ar 1 UNK -0.0581 10 C7 -7.6180 -2.3130 0.0850 C.ar 1 UNK -0.0163 11 O2 -4.1540 2.4660 0.8660 O.2 1 UNK -0.2714 12 C8 -3.6040 1.4050 0.5590 C.2 1 UNK 0.2601 13 N -2.2210 1.2290 0.5010 N.am 1 UNK -0.2882 14 C9 -1.5690 -0.0310 0.1370 C.3 1 UNK 0.0550 15 C10 -0.1290 -0.1210 0.6420 C.3 1 UNK -0.0174 16 N1 0.6510 1.0360 0.1970 N.4 1 UNK 0.2292 17 C11 -0.0510 2.3050 -0.0140 C.3 1 UNK -0.0174 18 C12 -1.3380 2.3520 0.8050 C.3 1 UNK 0.0550 19 H -3.9103 -0.4775 -0.3989 H 1 UNK 0.0867 20 H1 -5.3707 0.0796 2.1343 H 1 UNK 0.0739 21 H2 -3.9162 -0.8827 1.9746 H 1 UNK 0.0739 22 H3 -7.6733 0.9701 -1.8811 H 1 UNK 0.0655 23 H4 -9.4725 -0.6377 -2.1474 H 1 UNK 0.0619 24 H5 -9.4297 -2.7257 -0.9130 H 1 UNK 0.0619 25 H6 -7.6010 -3.2003 0.6117 H 1 UNK 0.0655 26 H7 -1.5632 -0.1171 -0.9295 H 1 UNK 0.0517 27 H8 -2.1214 -0.8238 0.5965 H 1 UNK 0.0517 28 H9 0.3208 -1.0145 0.2622 H 1 UNK 0.0829 29 H10 -0.1408 -0.1359 1.7118 H 1 UNK 0.0829 30 H11 1.3722 1.2025 0.8988 H 1 UNK 0.2015 31 H12 0.9842 0.7743 -0.7308 H 1 UNK 0.2015 32 H13 -0.2912 2.4052 -1.0519 H 1 UNK 0.0829 33 H14 0.5853 3.1064 0.2987 H 1 UNK 0.0829 34 H15 -1.8525 3.2647 0.5879 H 1 UNK 0.0517 35 H16 -1.0735 2.2938 1.8401 H 1 UNK 0.0517 @BOND 1 8 7 ar 2 8 9 ar 3 7 6 ar 4 9 10 ar 5 6 1 1 6 6 5 ar 7 1 2 1 8 17 16 1 9 17 18 1 10 10 5 ar 11 14 13 1 12 14 15 1 13 16 15 1 14 2 12 1 15 2 3 1 16 5 4 1 17 13 12 am 18 13 18 1 19 12 11 2 20 4 3 1 21 2 19 1 22 3 20 1 23 3 21 1 24 7 22 1 25 8 23 1 26 9 24 1 27 10 25 1 28 14 26 1 29 14 27 1 30 15 28 1 31 15 29 1 32 16 30 1 33 16 31 1 34 17 32 1 35 17 33 1 36 18 34 1 37 18 35 1 @MOLECULE FDBF01329 18 19 0 0 0 SMALL GASTEIGER @ATOM 1 O -5.6030 0.7420 -0.3960 O.3 1 UNK -0.4849 2 C -4.4350 0.2110 0.2300 C.3 1 UNK 0.1237 3 C1 -4.8090 -0.5570 1.4830 C.3 1 UNK 0.1237 4 O1 -5.5990 -1.6990 1.1400 O.3 1 UNK -0.4849 5 C2 -6.5910 -1.3830 0.2480 C.ar 1 UNK 0.1621 6 C3 -6.5990 -0.1950 -0.4880 C.ar 1 UNK 0.1621 7 C4 -7.6560 0.0830 -1.3540 C.ar 1 UNK -0.0163 8 C5 -8.6900 -0.8410 -1.5060 C.ar 1 UNK -0.0581 9 C6 -8.6680 -2.0400 -0.7920 C.ar 1 UNK -0.0581 10 C7 -7.6180 -2.3130 0.0850 C.ar 1 UNK -0.0163 11 H -3.7791 1.0148 0.4919 H 1 UNK 0.0731 12 H1 -3.9478 -0.4541 -0.4521 H 1 UNK 0.0731 13 H2 -5.3707 0.0796 2.1343 H 1 UNK 0.0731 14 H3 -3.9162 -0.8827 1.9746 H 1 UNK 0.0731 15 H4 -7.6733 0.9701 -1.8811 H 1 UNK 0.0655 16 H5 -9.4725 -0.6377 -2.1474 H 1 UNK 0.0619 17 H6 -9.4297 -2.7257 -0.9130 H 1 UNK 0.0619 18 H7 -7.6010 -3.2003 0.6117 H 1 UNK 0.0655 @BOND 1 1 2 1 2 1 6 1 3 2 3 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 12 2 11 1 13 2 12 1 14 3 13 1 15 3 14 1 16 7 15 1 17 8 16 1 18 9 17 1 19 10 18 1 @MOLECULE FDBF01330 15 15 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.2040 2.3360 -0.2550 O.2 1 UNK -0.2751 2 C 0.2110 1.1940 -0.1160 C.2 1 UNK 0.2225 3 N 1.5190 0.7840 -0.1820 N.am 1 UNK -0.2561 4 C1 1.6910 -0.5710 -0.0670 C.2 1 UNK 0.2199 5 O1 2.7480 -1.1850 -0.0750 O.2 1 UNK -0.2754 6 C2 0.3310 -1.2030 0.0300 C.3 1 UNK 0.0352 7 C3 -0.6410 -0.0220 0.2040 C.3 1 UNK 0.0414 8 C4 -1.1270 0.0840 1.6520 C.3 1 UNK -0.0536 9 H 2.2697 1.4096 -0.3017 H 1 UNK 0.1575 10 H1 0.2802 -1.8601 0.8729 H 1 UNK 0.0366 11 H2 0.0982 -1.7937 -0.8312 H 1 UNK 0.0366 12 H3 -1.5091 -0.1239 -0.4132 H 1 UNK 0.0396 13 H4 -0.2850 0.1877 2.3041 H 1 UNK 0.0237 14 H5 -1.6720 -0.7997 1.9109 H 1 UNK 0.0237 15 H6 -1.7636 0.9381 1.7529 H 1 UNK 0.0237 @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 8 1 9 3 9 1 10 6 10 1 11 6 11 1 12 7 12 1 13 8 13 1 14 8 14 1 15 8 15 1 @MOLECULE FDBF01331 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 O -5.2110 0.1870 0.5860 O.2 1 UNK -0.2998 2 C -4.4660 -0.3300 -0.2460 C.2 1 UNK 0.1348 3 Cl -5.6790 -2.7120 0.1520 Cl 1 UNK -0.1177 4 C1 -4.7510 -1.6520 -0.9190 C.3 1 UNK 0.0778 5 H -3.5977 0.1676 -0.4981 H 1 UNK 0.1039 6 H1 -3.8247 -2.1269 -1.1668 H 1 UNK 0.0505 7 H2 -5.3238 -1.4708 -1.8044 H 1 UNK 0.0505 @BOND 1 4 2 1 2 4 3 1 3 2 1 2 4 2 5 1 5 4 6 1 6 4 7 1 @MOLECULE FDBF01333 20 20 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.8630 -2.5240 1.0860 C.3 1 UNK -0.0348 2 C1 -2.2940 -2.0040 1.2710 C.3 1 UNK 0.0774 3 O -2.5390 -1.7100 2.6460 O.3 1 UNK -0.3875 4 C2 -2.5350 -0.7450 0.4680 C.ar 1 UNK -0.0192 5 C3 -1.7300 0.3600 0.6850 C.ar 1 UNK -0.0527 6 C4 -1.9530 1.5210 -0.0550 C.ar 1 UNK -0.0198 7 C5 -2.9780 1.5590 -1.0010 C.ar 1 UNK 0.1169 8 C6 -3.7790 0.4360 -1.2060 C.ar 1 UNK -0.0198 9 C7 -3.5560 -0.7250 -0.4660 C.ar 1 UNK -0.0527 10 O1 -3.2140 2.6860 -1.7310 O.3 1 UNK -0.5068 11 H -0.6930 -2.7402 0.0520 H 1 UNK 0.0258 12 H1 -0.7299 -3.4150 1.6633 H 1 UNK 0.0258 13 H2 -0.1678 -1.7795 1.4137 H 1 UNK 0.0258 14 H3 -2.9553 -2.7722 0.9284 H 1 UNK 0.0641 15 H4 -1.9323 -1.0129 2.9407 H 1 UNK 0.2102 16 H5 -0.9736 0.3252 1.3862 H 1 UNK 0.0622 17 H6 -1.3600 2.3518 0.0971 H 1 UNK 0.0654 18 H7 -4.5371 0.4640 -1.9056 H 1 UNK 0.0654 19 H8 -4.1454 -1.5593 -0.6132 H 1 UNK 0.0622 20 H9 -3.9055 2.6985 -2.3632 H 1 UNK 0.2921 @BOND 1 10 7 1 2 8 7 ar 3 8 9 ar 4 7 6 ar 5 9 4 ar 6 6 5 ar 7 4 5 ar 8 4 2 1 9 1 2 1 10 2 3 1 11 1 11 1 12 1 12 1 13 1 13 1 14 2 14 1 15 3 15 1 16 5 16 1 17 6 17 1 18 8 18 1 19 9 19 1 20 10 20 1 @MOLECULE FDBF01334 17 16 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.8240 -0.9730 -0.7380 C.3 1 UNK -0.0602 2 N -0.6020 -2.8330 -0.3100 N.4 1 UNK 0.2205 3 C1 0.7640 -3.3270 -0.4840 C.3 1 UNK -0.0275 4 C2 1.0140 -3.6330 -1.9610 C.3 1 UNK -0.0217 5 C3 1.7900 -2.3010 0.0330 C.3 1 UNK -0.0129 6 H 2.5627 -0.3296 -0.3077 H 1 UNK 0.0232 7 H1 0.8646 -0.5028 -0.6809 H 1 UNK 0.0232 8 H2 2.0684 -1.1615 -1.7625 H 1 UNK 0.0232 9 H3 -1.2619 -3.5281 -0.6588 H 1 UNK 0.1997 10 H4 -0.7178 -1.9632 -0.8300 H 1 UNK 0.1997 11 H5 -0.7786 -2.6633 0.6802 H 1 UNK 0.1997 12 H6 0.8803 -4.2243 0.0871 H 1 UNK 0.0847 13 H7 0.8985 -2.7376 -2.5353 H 1 UNK 0.0284 14 H8 0.3106 -4.3657 -2.2975 H 1 UNK 0.0284 15 H9 2.0079 -4.0099 -2.0839 H 1 UNK 0.0284 16 H10 1.5581 -2.0857 1.0551 H 1 UNK 0.0317 17 H11 2.7531 -2.7483 -0.0987 H 1 UNK 0.0317 @BOND 1 4 3 1 2 1 5 1 3 3 2 1 4 3 5 1 5 1 6 1 6 1 7 1 7 1 8 1 8 2 9 1 9 2 10 1 10 2 11 1 11 3 12 1 12 4 13 1 13 4 14 1 14 4 15 1 15 5 16 1 16 5 17 1 @MOLECULE FDBF01335 20 19 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.8630 -2.5240 1.0860 C.3 1 UNK -0.0446 2 C1 1.8240 -0.9730 -0.7380 C.3 1 UNK -0.0602 3 N -0.6020 -2.8330 -0.3100 N.4 1 UNK 0.2268 4 C2 0.7640 -3.3270 -0.4840 C.3 1 UNK -0.0260 5 C3 1.0140 -3.6330 -1.9610 C.3 1 UNK -0.0217 6 C4 1.7900 -2.3010 0.0330 C.3 1 UNK -0.0128 7 H -1.8656 -2.1651 1.1904 H 1 UNK 0.0777 8 H1 -0.1785 -1.7720 1.4189 H 1 UNK 0.0777 9 H2 -0.7371 -3.4074 1.6764 H 1 UNK 0.0777 10 H3 2.5627 -0.3296 -0.3077 H 1 UNK 0.0232 11 H4 0.8646 -0.5028 -0.6809 H 1 UNK 0.0232 12 H5 2.0684 -1.1615 -1.7625 H 1 UNK 0.0232 13 H6 -1.2589 -3.5477 -0.6231 H 1 UNK 0.2013 14 H7 -0.7155 -1.9821 -0.8608 H 1 UNK 0.2013 15 H8 0.8803 -4.2243 0.0871 H 1 UNK 0.0847 16 H9 0.8985 -2.7376 -2.5353 H 1 UNK 0.0284 17 H10 0.3106 -4.3657 -2.2975 H 1 UNK 0.0284 18 H11 2.0079 -4.0099 -2.0839 H 1 UNK 0.0284 19 H12 1.5581 -2.0857 1.0551 H 1 UNK 0.0317 20 H13 2.7531 -2.7483 -0.0987 H 1 UNK 0.0317 @BOND 1 5 4 1 2 2 6 1 3 4 3 1 4 4 6 1 5 3 1 1 6 1 7 1 7 1 8 1 8 1 9 1 9 2 10 1 10 2 11 1 11 2 12 1 12 3 13 1 13 3 14 1 14 4 15 1 15 5 16 1 16 5 17 1 17 5 18 1 18 6 19 1 19 6 20 1 @MOLECULE FDBF01336 27 27 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.8810 -0.0130 -0.2540 C.ar 1 UNK -0.0472 2 C1 2.5700 0.8950 0.7470 C.ar 1 UNK -0.0586 3 C2 3.5480 1.7830 1.1940 C.ar 1 UNK -0.0615 4 C3 4.8260 1.7530 0.6360 C.ar 1 UNK -0.0617 5 C4 5.1260 0.8340 -0.3700 C.ar 1 UNK -0.0615 6 C5 4.1480 -0.0540 -0.8180 C.ar 1 UNK -0.0586 7 C6 1.8240 -0.9730 -0.7380 C.3 1 UNK -0.0226 8 N -0.6020 -2.8330 -0.3100 N.4 1 UNK 0.2205 9 C7 0.7640 -3.3270 -0.4840 C.3 1 UNK -0.0270 10 C8 1.0140 -3.6330 -1.9610 C.3 1 UNK -0.0217 11 C9 1.7900 -2.3010 0.0330 C.3 1 UNK -0.0061 12 H 1.6233 0.9134 1.1574 H 1 UNK 0.0620 13 H1 3.3260 2.4628 1.9381 H 1 UNK 0.0618 14 H2 5.5494 2.4103 0.9671 H 1 UNK 0.0618 15 H3 6.0716 0.8112 -0.7827 H 1 UNK 0.0618 16 H4 4.3649 -0.7353 -1.5622 H 1 UNK 0.0620 17 H5 2.0101 -1.1870 -1.7697 H 1 UNK 0.0315 18 H6 0.8779 -0.4984 -0.5813 H 1 UNK 0.0315 19 H7 -1.2619 -3.5281 -0.6588 H 1 UNK 0.1997 20 H8 -0.7178 -1.9632 -0.8300 H 1 UNK 0.1997 21 H9 -0.7786 -2.6633 0.6802 H 1 UNK 0.1997 22 H10 0.8803 -4.2243 0.0871 H 1 UNK 0.0847 23 H11 0.8985 -2.7376 -2.5353 H 1 UNK 0.0284 24 H12 0.3106 -4.3657 -2.2975 H 1 UNK 0.0284 25 H13 2.0079 -4.0099 -2.0839 H 1 UNK 0.0284 26 H14 1.5581 -2.0857 1.0551 H 1 UNK 0.0323 27 H15 2.7531 -2.7483 -0.0987 H 1 UNK 0.0323 @BOND 1 10 9 1 2 6 5 ar 3 6 1 ar 4 7 1 1 5 7 11 1 6 9 8 1 7 9 11 1 8 5 4 ar 9 1 2 ar 10 4 3 ar 11 2 3 ar 12 2 12 1 13 3 13 1 14 4 14 1 15 5 15 1 16 6 16 1 17 7 17 1 18 7 18 1 19 8 19 1 20 8 20 1 21 8 21 1 22 9 22 1 23 10 23 1 24 10 24 1 25 10 25 1 26 11 26 1 27 11 27 1 @MOLECULE FDBF01337 14 14 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.0280 -0.4460 -0.0090 O.3 1 UNK -0.5068 2 C 1.3880 -0.2770 -0.0020 C.ar 1 UNK 0.1171 3 C1 1.9220 1.0050 -0.0680 C.ar 1 UNK -0.0167 4 C2 3.3060 1.1780 -0.0620 C.ar 1 UNK -0.0167 5 C3 4.1470 0.0670 0.0100 C.ar 1 UNK 0.1171 6 C4 3.6040 -1.2160 0.0760 C.ar 1 UNK -0.0167 7 C5 2.2200 -1.3890 0.0700 C.ar 1 UNK -0.0167 8 O1 5.4980 0.2350 0.0170 O.3 1 UNK -0.5068 9 H -0.5366 0.3002 -0.0574 H 1 UNK 0.2921 10 H1 1.2973 1.8247 -0.1212 H 1 UNK 0.0655 11 H2 3.7078 2.1273 -0.1108 H 1 UNK 0.0655 12 H3 4.2264 -2.0375 0.1293 H 1 UNK 0.0655 13 H4 1.8155 -2.3372 0.1187 H 1 UNK 0.0655 14 H5 5.8632 1.0968 -0.0273 H 1 UNK 0.2921 @BOND 1 3 4 ar 2 3 2 ar 3 4 5 ar 4 1 2 1 5 2 7 ar 6 5 8 1 7 5 6 ar 8 7 6 ar 9 1 9 1 10 3 10 1 11 4 11 1 12 6 12 1 13 7 13 1 14 8 14 1 @MOLECULE FDBF01338 17 17 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.0280 -0.4460 -0.0090 O.3 1 UNK -0.4951 2 C -0.7630 0.7330 -0.0840 C.3 1 UNK 0.0788 3 C1 1.3880 -0.2770 -0.0020 C.ar 1 UNK 0.1203 4 C2 1.9220 1.0050 -0.0680 C.ar 1 UNK -0.0165 5 C3 3.3060 1.1780 -0.0620 C.ar 1 UNK -0.0167 6 C4 4.1470 0.0670 0.0100 C.ar 1 UNK 0.1171 7 C5 3.6040 -1.2160 0.0760 C.ar 1 UNK -0.0167 8 C6 2.2200 -1.3890 0.0700 C.ar 1 UNK -0.0165 9 O1 5.4980 0.2350 0.0170 O.3 1 UNK -0.5068 10 H -1.7996 0.4678 -0.0818 H 1 UNK 0.0660 11 H1 -0.5318 1.2608 -0.9856 H 1 UNK 0.0660 12 H2 -0.5529 1.3577 0.7589 H 1 UNK 0.0660 13 H3 1.2973 1.8247 -0.1212 H 1 UNK 0.0655 14 H4 3.7078 2.1273 -0.1108 H 1 UNK 0.0655 15 H5 4.2264 -2.0375 0.1293 H 1 UNK 0.0655 16 H6 1.8155 -2.3372 0.1187 H 1 UNK 0.0655 17 H7 5.8632 1.0968 -0.0273 H 1 UNK 0.2921 @BOND 1 2 1 1 2 4 5 ar 3 4 3 ar 4 5 6 ar 5 1 3 1 6 3 8 ar 7 6 9 1 8 6 7 ar 9 8 7 ar 10 2 10 1 11 2 11 1 12 2 12 1 13 4 13 1 14 5 14 1 15 7 15 1 16 8 16 1 17 9 17 1 @MOLECULE FDBF01339 21 22 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.4280 -1.1110 0.7100 O.3 1 UNK -0.4484 2 C 3.6010 0.3110 0.6240 C.3 1 UNK 0.1102 3 C1 2.2140 0.8720 0.8540 C.3 1 UNK 0.0572 4 N 1.3540 -0.2370 0.5380 N.am 1 UNK -0.2340 5 C2 2.0990 -1.4140 0.5190 C.2 1 UNK 0.4073 6 O1 1.7220 -2.5700 0.3900 O.2 1 UNK -0.2259 7 F -2.9800 -2.1930 -0.1500 F 1 UNK -0.2054 8 C3 -2.2280 -1.0990 0.0370 C.ar 1 UNK 0.1252 9 C4 -2.8440 0.1680 0.0790 C.ar 1 UNK -0.0263 10 C5 -2.0230 1.2960 0.2780 C.ar 1 UNK -0.0573 11 C6 -0.6420 1.1630 0.4280 C.ar 1 UNK -0.0400 12 C7 -0.0550 -0.1010 0.3830 C.ar 1 UNK 0.0423 13 C8 -0.8470 -1.2320 0.1880 C.ar 1 UNK -0.0049 14 H 3.9674 0.5904 -0.3417 H 1 UNK 0.0714 15 H1 4.3133 0.6794 1.3324 H 1 UNK 0.0714 16 H2 2.0877 1.1776 1.8716 H 1 UNK 0.0503 17 H3 2.0104 1.7419 0.2651 H 1 UNK 0.0503 18 H4 -3.8652 0.2667 -0.0326 H 1 UNK 0.0646 19 H5 -2.4497 2.2350 0.3133 H 1 UNK 0.0619 20 H6 -0.0554 1.9998 0.5722 H 1 UNK 0.0636 21 H7 -0.4120 -2.1673 0.1553 H 1 UNK 0.0665 @BOND 1 7 8 1 2 8 9 ar 3 8 13 ar 4 9 10 ar 5 13 12 ar 6 10 11 ar 7 12 11 ar 8 12 4 1 9 6 5 2 10 5 4 am 11 5 1 1 12 4 3 1 13 2 1 1 14 2 3 1 15 2 14 1 16 2 15 1 17 3 16 1 18 3 17 1 19 9 18 1 20 10 19 1 21 11 20 1 22 13 21 1 @MOLECULE FDBF01340 25 26 0 0 0 SMALL GASTEIGER @ATOM 1 O -6.9540 0.7590 -0.5820 O.3 1 UNK -0.3767 2 C -6.3280 -0.4120 -1.1060 C.3 1 UNK 0.0634 3 C1 -4.8390 -0.1700 -1.3210 C.3 1 UNK 0.0358 4 N -4.2280 0.3040 -0.0720 N.pl3 1 UNK -0.3233 5 C2 -4.9300 1.4120 0.5850 C.3 1 UNK 0.0358 6 C3 -6.4150 1.0850 0.6990 C.3 1 UNK 0.0634 7 F -2.9800 -2.1930 -0.1500 F 1 UNK -0.2035 8 C4 -2.2280 -1.0990 0.0370 C.ar 1 UNK 0.1443 9 C5 -2.8440 0.1680 0.0790 C.ar 1 UNK 0.0655 10 C6 -2.0230 1.2960 0.2780 C.ar 1 UNK -0.0378 11 C7 -0.6420 1.1630 0.4280 C.ar 1 UNK -0.0598 12 C8 -0.0550 -0.1010 0.3830 C.ar 1 UNK -0.0589 13 C9 -0.8470 -1.2320 0.1880 C.ar 1 UNK -0.0246 14 H -6.4575 -1.2194 -0.4159 H 1 UNK 0.0575 15 H1 -6.7786 -0.6543 -2.0458 H 1 UNK 0.0575 16 H2 -4.7053 0.5677 -2.0845 H 1 UNK 0.0486 17 H3 -4.3711 -1.0850 -1.6189 H 1 UNK 0.0486 18 H4 -4.8057 2.3040 0.0073 H 1 UNK 0.0486 19 H5 -4.5234 1.5579 1.5639 H 1 UNK 0.0486 20 H6 -6.5426 0.2513 1.3574 H 1 UNK 0.0575 21 H7 -6.9296 1.9406 1.0839 H 1 UNK 0.0575 22 H8 -2.4497 2.2350 0.3133 H 1 UNK 0.0637 23 H9 -0.0554 1.9998 0.5722 H 1 UNK 0.0618 24 H10 0.9663 -0.1995 0.4941 H 1 UNK 0.0618 25 H11 -0.4120 -2.1673 0.1553 H 1 UNK 0.0647 @BOND 1 3 2 1 2 3 4 1 3 2 1 1 4 1 6 1 5 7 8 1 6 4 9 1 7 4 5 1 8 8 9 ar 9 8 13 ar 10 9 10 ar 11 13 12 ar 12 10 11 ar 13 12 11 ar 14 5 6 1 15 2 14 1 16 2 15 1 17 3 16 1 18 3 17 1 19 5 18 1 20 5 19 1 21 6 20 1 22 6 21 1 23 10 22 1 24 11 23 1 25 12 24 1 26 13 25 1 @MOLECULE FDBF01341 14 14 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.1680 0.6550 -0.7470 C.3 1 UNK -0.0262 2 O 3.4280 -1.1110 0.7100 O.3 1 UNK -0.4458 3 C1 3.6010 0.3110 0.6240 C.3 1 UNK 0.1173 4 C2 2.2140 0.8720 0.8540 C.3 1 UNK 0.0516 5 N 1.3540 -0.2370 0.5380 N.am 1 UNK -0.2776 6 C3 2.0990 -1.4140 0.5190 C.2 1 UNK 0.4007 7 O1 1.7220 -2.5700 0.3900 O.2 1 UNK -0.2265 8 H 5.1455 0.2310 -0.8453 H 1 UNK 0.0266 9 H1 4.2282 1.7182 -0.8515 H 1 UNK 0.0266 10 H2 3.5287 0.2575 -1.5074 H 1 UNK 0.0266 11 H3 4.2881 0.7188 1.3357 H 1 UNK 0.0747 12 H4 2.0877 1.1776 1.8716 H 1 UNK 0.0499 13 H5 2.0104 1.7419 0.2651 H 1 UNK 0.0499 14 H6 0.3874 -0.1739 0.3622 H 1 UNK 0.1521 @BOND 1 1 3 1 2 7 6 2 3 6 5 am 4 6 2 1 5 5 4 1 6 3 2 1 7 3 4 1 8 1 8 1 9 1 9 1 10 1 10 1 11 3 11 1 12 4 12 1 13 4 13 1 14 5 14 1 @MOLECULE FDBF01342 24 25 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.1680 0.6550 -0.7470 C.3 1 UNK -0.0261 2 O 3.4280 -1.1110 0.7100 O.3 1 UNK -0.4454 3 C1 3.6010 0.3110 0.6240 C.3 1 UNK 0.1180 4 C2 2.2140 0.8720 0.8540 C.3 1 UNK 0.0598 5 N 1.3540 -0.2370 0.5380 N.am 1 UNK -0.2337 6 C3 2.0990 -1.4140 0.5190 C.2 1 UNK 0.4076 7 O1 1.7220 -2.5700 0.3900 O.2 1 UNK -0.2259 8 F -2.9800 -2.1930 -0.1500 F 1 UNK -0.2054 9 C4 -2.2280 -1.0990 0.0370 C.ar 1 UNK 0.1252 10 C5 -2.8440 0.1680 0.0790 C.ar 1 UNK -0.0263 11 C6 -2.0230 1.2960 0.2780 C.ar 1 UNK -0.0573 12 C7 -0.6420 1.1630 0.4280 C.ar 1 UNK -0.0400 13 C8 -0.0550 -0.1010 0.3830 C.ar 1 UNK 0.0423 14 C9 -0.8470 -1.2320 0.1880 C.ar 1 UNK -0.0049 15 H 5.1455 0.2310 -0.8453 H 1 UNK 0.0266 16 H1 4.2282 1.7182 -0.8515 H 1 UNK 0.0266 17 H2 3.5287 0.2575 -1.5074 H 1 UNK 0.0266 18 H3 4.2881 0.7188 1.3357 H 1 UNK 0.0747 19 H4 2.0877 1.1776 1.8716 H 1 UNK 0.0506 20 H5 2.0104 1.7419 0.2651 H 1 UNK 0.0506 21 H6 -3.8652 0.2667 -0.0326 H 1 UNK 0.0646 22 H7 -2.4497 2.2350 0.3133 H 1 UNK 0.0619 23 H8 -0.0554 1.9998 0.5722 H 1 UNK 0.0636 24 H9 -0.4120 -2.1673 0.1553 H 1 UNK 0.0665 @BOND 1 1 3 1 2 8 9 1 3 9 10 ar 4 9 14 ar 5 10 11 ar 6 14 13 ar 7 11 12 ar 8 13 12 ar 9 13 5 1 10 7 6 2 11 6 5 am 12 6 2 1 13 5 4 1 14 3 2 1 15 3 4 1 16 1 15 1 17 1 16 1 18 1 17 1 19 3 18 1 20 4 19 1 21 4 20 1 22 10 21 1 23 11 22 1 24 12 23 1 25 14 24 1 @MOLECULE FDBF01343 31 32 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.1680 0.6550 -0.7470 C.3 1 UNK 0.0503 2 O 6.7270 1.8460 -0.0690 O.2 1 UNK -0.2761 3 C1 6.6480 0.7200 -0.5530 C.2 1 UNK 0.2100 4 N 5.4810 0.0690 -0.9090 N.am 1 UNK -0.3120 5 C2 7.8690 -0.1240 -0.8030 C.3 1 UNK 0.0121 6 O1 3.4280 -1.1110 0.7100 O.3 1 UNK -0.4436 7 C3 3.6010 0.3110 0.6240 C.3 1 UNK 0.1361 8 C4 2.2140 0.8720 0.8540 C.3 1 UNK 0.0616 9 N1 1.3540 -0.2370 0.5380 N.am 1 UNK -0.2336 10 C5 2.0990 -1.4140 0.5190 C.2 1 UNK 0.4077 11 O2 1.7220 -2.5700 0.3900 O.2 1 UNK -0.2259 12 F -2.9800 -2.1930 -0.1500 F 1 UNK -0.2054 13 C6 -2.2280 -1.0990 0.0370 C.ar 1 UNK 0.1252 14 C7 -2.8440 0.1680 0.0790 C.ar 1 UNK -0.0263 15 C8 -2.0230 1.2960 0.2780 C.ar 1 UNK -0.0573 16 C9 -0.6420 1.1630 0.4280 C.ar 1 UNK -0.0400 17 C10 -0.0550 -0.1010 0.3830 C.ar 1 UNK 0.0423 18 C11 -0.8470 -1.2320 0.1880 C.ar 1 UNK -0.0049 19 H 3.5155 0.2739 -1.5046 H 1 UNK 0.0499 20 H1 4.2485 1.7185 -0.8335 H 1 UNK 0.0499 21 H2 5.5467 -0.8361 -1.2908 H 1 UNK 0.1488 22 H3 7.5740 -1.0615 -1.2262 H 1 UNK 0.0322 23 H4 8.3798 -0.2949 0.1215 H 1 UNK 0.0322 24 H5 8.5211 0.3844 -1.4821 H 1 UNK 0.0322 25 H6 4.2881 0.7188 1.3357 H 1 UNK 0.0766 26 H7 2.0877 1.1776 1.8716 H 1 UNK 0.0507 27 H8 2.0104 1.7419 0.2651 H 1 UNK 0.0507 28 H9 -3.8652 0.2667 -0.0326 H 1 UNK 0.0646 29 H10 -2.4497 2.2350 0.3133 H 1 UNK 0.0619 30 H11 -0.0554 1.9998 0.5722 H 1 UNK 0.0636 31 H12 -0.4120 -2.1673 0.1553 H 1 UNK 0.0665 @BOND 1 4 1 1 2 4 3 am 3 5 3 1 4 1 7 1 5 3 2 2 6 12 13 1 7 13 14 ar 8 13 18 ar 9 14 15 ar 10 18 17 ar 11 15 16 ar 12 17 16 ar 13 17 9 1 14 11 10 2 15 10 9 am 16 10 6 1 17 9 8 1 18 7 6 1 19 7 8 1 20 1 19 1 21 1 20 1 22 4 21 1 23 5 22 1 24 5 23 1 25 5 24 1 26 7 25 1 27 8 26 1 28 8 27 1 29 14 28 1 30 15 29 1 31 16 30 1 32 18 31 1 @MOLECULE FDBF01344 24 24 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.0240 -10.8070 -1.4720 C.3 1 UNK 0.0369 2 O -1.9630 -11.1470 -0.4460 O.3 1 UNK -0.3771 3 C1 -3.0880 -10.2630 -0.4960 C.3 1 UNK 0.0886 4 C2 -2.6690 -8.8240 -0.1340 C.3 1 UNK -0.0006 5 C3 -3.9300 -7.9390 -0.0950 C.3 1 UNK 0.0506 6 O1 -4.8460 -8.4290 0.8940 O.3 1 UNK -0.3741 7 C4 -5.3230 -9.7320 0.5340 C.3 1 UNK 0.0841 8 C5 -6.3750 -10.1850 1.5640 C.3 1 UNK -0.0362 9 C6 -4.1580 -10.7430 0.5040 C.3 1 UNK 0.1071 10 O2 -4.6420 -12.0270 0.0990 O.3 1 UNK -0.3867 11 H -0.1881 -11.4733 -1.4255 H 1 UNK 0.0524 12 H1 -0.6872 -9.8016 -1.3283 H 1 UNK 0.0524 13 H2 -1.4950 -10.8920 -2.4290 H 1 UNK 0.0524 14 H3 -3.4815 -10.2677 -1.4910 H 1 UNK 0.0623 15 H4 -1.9892 -8.4504 -0.8711 H 1 UNK 0.0313 16 H5 -2.1858 -8.8135 0.8206 H 1 UNK 0.0313 17 H6 -4.4033 -7.9550 -1.0545 H 1 UNK 0.0561 18 H7 -3.6474 -6.9378 0.1551 H 1 UNK 0.0561 19 H8 -5.7615 -9.6882 -0.4410 H 1 UNK 0.0620 20 H9 -5.9284 -10.2260 2.5355 H 1 UNK 0.0255 21 H10 -6.7400 -11.1550 1.2980 H 1 UNK 0.0255 22 H11 -7.1873 -9.4886 1.5740 H 1 UNK 0.0255 23 H12 -3.7302 -10.8173 1.4819 H 1 UNK 0.0645 24 H13 -5.0302 -11.9613 -0.7875 H 1 UNK 0.2100 @BOND 1 1 2 1 2 3 2 1 3 3 4 1 4 3 9 1 5 4 5 1 6 5 6 1 7 10 9 1 8 9 7 1 9 7 6 1 10 7 8 1 11 1 11 1 12 1 12 1 13 1 13 1 14 3 14 1 15 4 15 1 16 4 16 1 17 5 17 1 18 5 18 1 19 7 19 1 20 8 20 1 21 8 21 1 22 8 22 1 23 9 23 1 24 10 24 1 @MOLECULE FDBF01345 20 20 0 0 0 SMALL GASTEIGER @ATOM 1 O 18.2280 -3.2870 -0.9930 O.3 1 UNK -0.3670 2 C 17.1510 -3.8850 -0.2630 C.3 1 UNK 0.1565 3 C1 17.0680 -5.3710 -0.6610 C.3 1 UNK -0.0017 4 C2 15.8800 -6.0310 0.0650 C.3 1 UNK -0.0461 5 C3 14.5950 -5.2350 -0.2320 C.3 1 UNK -0.0266 6 C4 14.8280 -3.7580 0.1640 C.3 1 UNK 0.0589 7 C5 13.5920 -2.8920 -0.1440 C.3 1 UNK -0.0386 8 O1 15.9230 -3.2200 -0.5890 O.3 1 UNK -0.3486 9 H 19.0580 -3.7376 -0.7717 H 1 UNK 0.2125 10 H1 17.3182 -3.7970 0.7902 H 1 UNK 0.0907 11 H2 17.9752 -5.8659 -0.3835 H 1 UNK 0.0314 12 H3 16.9282 -5.4499 -1.7189 H 1 UNK 0.0314 13 H4 16.0627 -6.0342 1.1193 H 1 UNK 0.0268 14 H5 15.7650 -7.0378 -0.2784 H 1 UNK 0.0268 15 H6 13.7824 -5.6369 0.3363 H 1 UNK 0.0290 16 H7 14.3557 -5.3014 -1.2728 H 1 UNK 0.0290 17 H8 15.0307 -3.7394 1.2145 H 1 UNK 0.0594 18 H9 13.3940 -2.9142 -1.1953 H 1 UNK 0.0255 19 H10 13.7774 -1.8838 0.1628 H 1 UNK 0.0255 20 H11 12.7460 -3.2764 0.3865 H 1 UNK 0.0255 @BOND 1 1 2 1 2 3 2 1 3 3 4 1 4 8 2 1 5 8 6 1 6 5 4 1 7 5 6 1 8 7 6 1 9 1 9 1 10 2 10 1 11 3 11 1 12 3 12 1 13 4 13 1 14 4 14 1 15 5 15 1 16 5 16 1 17 6 17 1 18 7 18 1 19 7 19 1 20 7 20 1 @MOLECULE FDBF01346 23 23 0 0 0 SMALL GASTEIGER @ATOM 1 C 17.1510 -3.8850 -0.2630 C.3 1 UNK 0.0504 2 C1 17.0680 -5.3710 -0.6610 C.3 1 UNK -0.0030 3 C2 15.8800 -6.0310 0.0650 C.3 1 UNK 0.0628 4 C3 14.5950 -5.2350 -0.2320 C.3 1 UNK -0.0004 5 C4 14.8280 -3.7580 0.1640 C.3 1 UNK 0.0582 6 C5 13.5920 -2.8920 -0.1440 C.3 1 UNK -0.0386 7 O 15.9230 -3.2200 -0.5890 O.3 1 UNK -0.3767 8 O1 15.7100 -7.3820 -0.3780 O.3 1 UNK -0.3796 9 C6 16.8340 -8.1750 0.0180 C.3 1 UNK 0.0368 10 H 17.9566 -3.4209 -0.7926 H 1 UNK 0.0561 11 H1 17.3201 -3.8129 0.7911 H 1 UNK 0.0561 12 H2 17.9752 -5.8659 -0.3835 H 1 UNK 0.0312 13 H3 16.9282 -5.4499 -1.7189 H 1 UNK 0.0312 14 H4 16.0765 -6.0327 1.1168 H 1 UNK 0.0597 15 H5 13.7824 -5.6369 0.3363 H 1 UNK 0.0315 16 H6 14.3557 -5.3014 -1.2728 H 1 UNK 0.0315 17 H7 15.0307 -3.7394 1.2145 H 1 UNK 0.0594 18 H8 13.3940 -2.9142 -1.1953 H 1 UNK 0.0255 19 H9 13.7774 -1.8838 0.1628 H 1 UNK 0.0255 20 H10 12.7460 -3.2764 0.3865 H 1 UNK 0.0255 21 H11 16.6964 -9.1815 -0.3179 H 1 UNK 0.0524 22 H12 16.9206 -8.1636 1.0844 H 1 UNK 0.0524 23 H13 17.7252 -7.7726 -0.4165 H 1 UNK 0.0524 @BOND 1 2 1 1 2 2 3 1 3 7 1 1 4 7 5 1 5 8 9 1 6 8 3 1 7 4 3 1 8 4 5 1 9 6 5 1 10 1 10 1 11 1 11 1 12 2 12 1 13 2 13 1 14 3 14 1 15 4 15 1 16 4 16 1 17 5 17 1 18 6 18 1 19 6 19 1 20 6 20 1 21 9 21 1 22 9 22 1 23 9 23 1 @MOLECULE FDBF01347 24 24 0 0 0 SMALL GASTEIGER @ATOM 1 C 12.2500 -5.3460 0.0700 C.3 1 UNK 0.0506 2 C1 11.1330 -6.0690 0.8480 C.3 1 UNK -0.0006 3 C2 9.7650 -5.5060 0.4110 C.3 1 UNK 0.0886 4 C3 9.6410 -5.6060 -1.1220 C.3 1 UNK 0.1071 5 O 8.4360 -4.9580 -1.5400 O.3 1 UNK -0.3867 6 C4 10.8570 -4.9230 -1.7820 C.3 1 UNK 0.0841 7 C5 10.7550 -5.0560 -3.3130 C.3 1 UNK -0.0362 8 O1 12.0730 -5.5400 -1.3400 O.3 1 UNK -0.3741 9 O2 8.7000 -6.2470 1.0170 O.3 1 UNK -0.3771 10 C6 8.7130 -6.0600 2.4360 C.3 1 UNK 0.0369 11 H 12.2147 -4.2996 0.2905 H 1 UNK 0.0561 12 H1 13.1975 -5.7478 0.3628 H 1 UNK 0.0561 13 H2 11.2669 -5.9096 1.8976 H 1 UNK 0.0313 14 H3 11.1725 -7.1183 0.6422 H 1 UNK 0.0313 15 H4 9.6974 -4.4844 0.7218 H 1 UNK 0.0623 16 H5 9.6129 -6.6344 -1.4161 H 1 UNK 0.0645 17 H6 8.4611 -4.0257 -1.2735 H 1 UNK 0.2100 18 H7 10.8635 -3.8897 -1.5042 H 1 UNK 0.0620 19 H8 10.7492 -6.0918 -3.5814 H 1 UNK 0.0255 20 H9 11.5941 -4.5739 -3.7696 H 1 UNK 0.0255 21 H10 9.8509 -4.5947 -3.6516 H 1 UNK 0.0255 22 H11 7.9135 -6.6181 2.8766 H 1 UNK 0.0524 23 H12 8.5886 -5.0211 2.6600 H 1 UNK 0.0524 24 H13 9.6466 -6.4010 2.8322 H 1 UNK 0.0524 @BOND 1 7 6 1 2 6 8 1 3 6 4 1 4 5 4 1 5 8 1 1 6 4 3 1 7 1 2 1 8 3 2 1 9 3 9 1 10 9 10 1 11 1 11 1 12 1 12 1 13 2 13 1 14 2 14 1 15 3 15 1 16 4 16 1 17 5 17 1 18 6 18 1 19 7 19 1 20 7 20 1 21 7 21 1 22 10 22 1 23 10 23 1 24 10 24 1 @MOLECULE FDBF01348 20 20 0 0 0 SMALL GASTEIGER @ATOM 1 C -4.7310 -5.7400 0.1930 C.3 1 UNK -0.0266 2 C1 -5.3070 -5.4740 -1.2180 C.3 1 UNK 0.0589 3 C2 -5.6780 -6.7820 -1.9420 C.3 1 UNK -0.0386 4 O -6.5030 -4.6960 -1.0990 O.3 1 UNK -0.3486 5 C3 -6.2340 -3.3950 -0.5620 C.3 1 UNK 0.1565 6 C4 -5.6460 -3.5080 0.8610 C.3 1 UNK -0.0017 7 C5 -4.3770 -4.3840 0.8330 C.3 1 UNK -0.0461 8 O1 -7.4960 -2.7210 -0.5010 O.3 1 UNK -0.3670 9 H -3.8517 -6.3450 0.1170 H 1 UNK 0.0290 10 H1 -5.4504 -6.2555 0.7943 H 1 UNK 0.0290 11 H2 -4.5536 -4.9627 -1.7801 H 1 UNK 0.0594 12 H3 -6.4314 -7.2973 -1.3837 H 1 UNK 0.0255 13 H4 -4.8098 -7.4018 -2.0260 H 1 UNK 0.0255 14 H5 -6.0505 -6.5555 -2.9192 H 1 UNK 0.0255 15 H6 -5.5260 -2.8699 -1.1686 H 1 UNK 0.0907 16 H7 -6.3706 -3.9528 1.5106 H 1 UNK 0.0314 17 H8 -5.3937 -2.5314 1.2179 H 1 UNK 0.0314 18 H9 -3.6173 -3.9000 0.2555 H 1 UNK 0.0268 19 H10 -4.0131 -4.5329 1.8281 H 1 UNK 0.0268 20 H11 -8.1067 -3.2281 0.0565 H 1 UNK 0.2125 @BOND 1 3 2 1 2 2 4 1 3 2 1 1 4 4 5 1 5 5 8 1 6 5 6 1 7 1 7 1 8 7 6 1 9 1 9 1 10 1 10 1 11 2 11 1 12 3 12 1 13 3 13 1 14 3 14 1 15 5 15 1 16 6 16 1 17 6 17 1 18 7 18 1 19 7 19 1 20 8 20 1 @MOLECULE FDBF01349 23 23 0 0 0 SMALL GASTEIGER @ATOM 1 C -4.7310 -5.7400 0.1930 C.3 1 UNK -0.0004 2 C1 -5.3070 -5.4740 -1.2180 C.3 1 UNK 0.0582 3 C2 -5.6780 -6.7820 -1.9420 C.3 1 UNK -0.0386 4 O -6.5030 -4.6960 -1.0990 O.3 1 UNK -0.3767 5 C3 -6.2340 -3.3950 -0.5620 C.3 1 UNK 0.0504 6 C4 -5.6460 -3.5080 0.8610 C.3 1 UNK -0.0030 7 C5 -4.3770 -4.3840 0.8330 C.3 1 UNK 0.0628 8 O1 -3.3410 -3.7450 0.0770 O.3 1 UNK -0.3796 9 C6 -2.9330 -2.5340 0.7230 C.3 1 UNK 0.0368 10 H -3.8517 -6.3450 0.1170 H 1 UNK 0.0315 11 H1 -5.4504 -6.2555 0.7943 H 1 UNK 0.0315 12 H2 -4.5536 -4.9627 -1.7801 H 1 UNK 0.0594 13 H3 -6.4314 -7.2973 -1.3837 H 1 UNK 0.0255 14 H4 -4.8098 -7.4018 -2.0260 H 1 UNK 0.0255 15 H5 -6.0505 -6.5555 -2.9192 H 1 UNK 0.0255 16 H6 -7.1449 -2.8350 -0.5231 H 1 UNK 0.0561 17 H7 -5.5237 -2.9010 -1.1916 H 1 UNK 0.0561 18 H8 -6.3706 -3.9528 1.5106 H 1 UNK 0.0312 19 H9 -5.3937 -2.5314 1.2179 H 1 UNK 0.0312 20 H10 -4.0211 -4.5285 1.8317 H 1 UNK 0.0597 21 H11 -2.1599 -2.0668 0.1494 H 1 UNK 0.0524 22 H12 -2.5644 -2.7587 1.7021 H 1 UNK 0.0524 23 H13 -3.7697 -1.8716 0.8002 H 1 UNK 0.0524 @BOND 1 3 2 1 2 2 4 1 3 2 1 1 4 4 5 1 5 5 6 1 6 8 9 1 7 8 7 1 8 1 7 1 9 7 6 1 10 1 10 1 11 1 11 1 12 2 12 1 13 3 13 1 14 3 14 1 15 3 15 1 16 5 16 1 17 5 17 1 18 6 18 1 19 6 19 1 20 7 20 1 21 9 21 1 22 9 22 1 23 9 23 1 @MOLECULE FDBF01350 24 24 0 0 0 SMALL GASTEIGER @ATOM 1 O -3.5680 -6.5810 0.1850 O.3 1 UNK -0.3867 2 C -4.7310 -5.7400 0.1930 C.3 1 UNK 0.1071 3 C1 -5.3070 -5.4740 -1.2180 C.3 1 UNK 0.0841 4 C2 -5.6780 -6.7820 -1.9420 C.3 1 UNK -0.0362 5 O1 -6.5030 -4.6960 -1.0990 O.3 1 UNK -0.3741 6 C3 -6.2340 -3.3950 -0.5620 C.3 1 UNK 0.0506 7 C4 -5.6460 -3.5080 0.8610 C.3 1 UNK -0.0006 8 C5 -4.3770 -4.3840 0.8330 C.3 1 UNK 0.0886 9 O2 -3.3410 -3.7450 0.0770 O.3 1 UNK -0.3771 10 C6 -2.9330 -2.5340 0.7230 C.3 1 UNK 0.0369 11 H -3.7895 -7.4352 -0.2177 H 1 UNK 0.2100 12 H1 -5.4778 -6.2613 0.7546 H 1 UNK 0.0645 13 H2 -4.5536 -4.9627 -1.7801 H 1 UNK 0.0620 14 H3 -6.4314 -7.2973 -1.3837 H 1 UNK 0.0255 15 H4 -4.8098 -7.4018 -2.0260 H 1 UNK 0.0255 16 H5 -6.0505 -6.5555 -2.9192 H 1 UNK 0.0255 17 H6 -7.1449 -2.8350 -0.5231 H 1 UNK 0.0561 18 H7 -5.5237 -2.9010 -1.1916 H 1 UNK 0.0561 19 H8 -6.3706 -3.9528 1.5106 H 1 UNK 0.0313 20 H9 -5.3937 -2.5314 1.2179 H 1 UNK 0.0313 21 H10 -4.0211 -4.5285 1.8317 H 1 UNK 0.0623 22 H11 -2.1599 -2.0668 0.1494 H 1 UNK 0.0524 23 H12 -2.5644 -2.7587 1.7021 H 1 UNK 0.0524 24 H13 -3.7697 -1.8716 0.8002 H 1 UNK 0.0524 @BOND 1 4 3 1 2 3 5 1 3 3 2 1 4 5 6 1 5 6 7 1 6 9 10 1 7 9 8 1 8 1 2 1 9 2 8 1 10 8 7 1 11 1 11 1 12 2 12 1 13 3 13 1 14 4 14 1 15 4 15 1 16 4 16 1 17 6 17 1 18 6 18 1 19 7 19 1 20 7 20 1 21 8 21 1 22 10 22 1 23 10 23 1 24 10 24 1 @MOLECULE FDBF01351 24 24 0 0 0 SMALL GASTEIGER @ATOM 1 C -4.7310 -5.7400 0.1930 C.3 1 UNK -0.0002 2 C1 -5.3070 -5.4740 -1.2180 C.3 1 UNK 0.0612 3 C2 -5.6780 -6.7820 -1.9420 C.3 1 UNK -0.0385 4 O -6.5030 -4.6960 -1.0990 O.3 1 UNK -0.3484 5 C3 -6.2340 -3.3950 -0.5620 C.3 1 UNK 0.1588 6 C4 -5.6460 -3.5080 0.8610 C.3 1 UNK 0.0246 7 C5 -4.3770 -4.3840 0.8330 C.3 1 UNK 0.0653 8 O1 -3.3410 -3.7450 0.0770 O.3 1 UNK -0.3795 9 C6 -2.9330 -2.5340 0.7230 C.3 1 UNK 0.0368 10 O2 -7.4960 -2.7210 -0.5010 O.3 1 UNK -0.3669 11 H -3.8517 -6.3450 0.1170 H 1 UNK 0.0315 12 H1 -5.4504 -6.2555 0.7943 H 1 UNK 0.0315 13 H2 -4.5536 -4.9627 -1.7801 H 1 UNK 0.0595 14 H3 -6.4314 -7.2973 -1.3837 H 1 UNK 0.0255 15 H4 -4.8098 -7.4018 -2.0260 H 1 UNK 0.0255 16 H5 -6.0505 -6.5555 -2.9192 H 1 UNK 0.0255 17 H6 -5.5260 -2.8699 -1.1686 H 1 UNK 0.0908 18 H7 -6.3706 -3.9528 1.5106 H 1 UNK 0.0339 19 H8 -5.3937 -2.5314 1.2179 H 1 UNK 0.0339 20 H9 -4.0211 -4.5285 1.8317 H 1 UNK 0.0598 21 H10 -2.1599 -2.0668 0.1494 H 1 UNK 0.0524 22 H11 -2.5644 -2.7587 1.7021 H 1 UNK 0.0524 23 H12 -3.7697 -1.8716 0.8002 H 1 UNK 0.0524 24 H13 -8.1067 -3.2281 0.0565 H 1 UNK 0.2125 @BOND 1 3 2 1 2 2 4 1 3 2 1 1 4 4 5 1 5 5 10 1 6 5 6 1 7 8 9 1 8 8 7 1 9 1 7 1 10 7 6 1 11 1 11 1 12 1 12 1 13 2 13 1 14 3 14 1 15 3 15 1 16 3 16 1 17 5 17 1 18 6 18 1 19 6 19 1 20 7 20 1 21 9 21 1 22 9 22 1 23 9 23 1 24 10 24 1 @MOLECULE FDBF01352 24 24 0 0 0 SMALL GASTEIGER @ATOM 1 O 18.2280 -3.2870 -0.9930 O.3 1 UNK -0.3669 2 C 17.1510 -3.8850 -0.2630 C.3 1 UNK 0.1588 3 C1 17.0680 -5.3710 -0.6610 C.3 1 UNK 0.0246 4 C2 15.8800 -6.0310 0.0650 C.3 1 UNK 0.0653 5 C3 14.5950 -5.2350 -0.2320 C.3 1 UNK -0.0002 6 C4 14.8280 -3.7580 0.1640 C.3 1 UNK 0.0612 7 C5 13.5920 -2.8920 -0.1440 C.3 1 UNK -0.0385 8 O1 15.9230 -3.2200 -0.5890 O.3 1 UNK -0.3484 9 O2 15.7100 -7.3820 -0.3780 O.3 1 UNK -0.3795 10 C6 16.8340 -8.1750 0.0180 C.3 1 UNK 0.0368 11 H 19.0580 -3.7376 -0.7717 H 1 UNK 0.2125 12 H1 17.3182 -3.7970 0.7902 H 1 UNK 0.0908 13 H2 17.9752 -5.8659 -0.3835 H 1 UNK 0.0339 14 H3 16.9282 -5.4499 -1.7189 H 1 UNK 0.0339 15 H4 16.0765 -6.0327 1.1168 H 1 UNK 0.0598 16 H5 13.7824 -5.6369 0.3363 H 1 UNK 0.0315 17 H6 14.3557 -5.3014 -1.2728 H 1 UNK 0.0315 18 H7 15.0307 -3.7394 1.2145 H 1 UNK 0.0595 19 H8 13.3940 -2.9142 -1.1953 H 1 UNK 0.0255 20 H9 13.7774 -1.8838 0.1628 H 1 UNK 0.0255 21 H10 12.7460 -3.2764 0.3865 H 1 UNK 0.0255 22 H11 16.6964 -9.1815 -0.3179 H 1 UNK 0.0524 23 H12 16.9206 -8.1636 1.0844 H 1 UNK 0.0524 24 H13 17.7252 -7.7726 -0.4165 H 1 UNK 0.0524 @BOND 1 1 2 1 2 3 2 1 3 3 4 1 4 8 2 1 5 8 6 1 6 9 10 1 7 9 4 1 8 5 4 1 9 5 6 1 10 7 6 1 11 1 11 1 12 2 12 1 13 3 13 1 14 3 14 1 15 4 15 1 16 5 16 1 17 5 17 1 18 6 18 1 19 7 19 1 20 7 20 1 21 7 21 1 22 10 22 1 23 10 23 1 24 10 24 1 @MOLECULE FDBF01353 19 19 0 0 0 SMALL GASTEIGER @ATOM 1 C 17.1510 -3.8850 -0.2630 C.3 1 UNK 0.0480 2 C1 17.0680 -5.3710 -0.6610 C.3 1 UNK -0.0294 3 C2 15.8800 -6.0310 0.0650 C.3 1 UNK -0.0486 4 C3 14.5950 -5.2350 -0.2320 C.3 1 UNK -0.0268 5 C4 14.8280 -3.7580 0.1640 C.3 1 UNK 0.0559 6 C5 13.5920 -2.8920 -0.1440 C.3 1 UNK -0.0387 7 O 15.9230 -3.2200 -0.5890 O.3 1 UNK -0.3768 8 H 17.9566 -3.4209 -0.7926 H 1 UNK 0.0560 9 H1 17.3201 -3.8129 0.7911 H 1 UNK 0.0560 10 H2 17.9752 -5.8659 -0.3835 H 1 UNK 0.0287 11 H3 16.9282 -5.4499 -1.7189 H 1 UNK 0.0287 12 H4 16.0627 -6.0342 1.1193 H 1 UNK 0.0267 13 H5 15.7650 -7.0378 -0.2784 H 1 UNK 0.0267 14 H6 13.7824 -5.6369 0.3363 H 1 UNK 0.0290 15 H7 14.3557 -5.3014 -1.2728 H 1 UNK 0.0290 16 H8 15.0307 -3.7394 1.2145 H 1 UNK 0.0593 17 H9 13.3940 -2.9142 -1.1953 H 1 UNK 0.0254 18 H10 13.7774 -1.8838 0.1628 H 1 UNK 0.0254 19 H11 12.7460 -3.2764 0.3865 H 1 UNK 0.0254 @BOND 1 1 2 1 2 1 7 1 3 2 3 1 4 3 4 1 5 4 5 1 6 5 6 1 7 5 7 1 8 1 8 1 9 1 9 1 10 2 10 1 11 2 11 1 12 3 12 1 13 3 13 1 14 4 14 1 15 4 15 1 16 5 16 1 17 6 17 1 18 6 18 1 19 6 19 1 @MOLECULE FDBF01354 19 19 0 0 0 SMALL GASTEIGER @ATOM 1 C -4.7310 -5.7400 0.1930 C.3 1 UNK -0.0268 2 C1 -5.3070 -5.4740 -1.2180 C.3 1 UNK 0.0559 3 C2 -5.6780 -6.7820 -1.9420 C.3 1 UNK -0.0387 4 O -6.5030 -4.6960 -1.0990 O.3 1 UNK -0.3768 5 C3 -6.2340 -3.3950 -0.5620 C.3 1 UNK 0.0480 6 C4 -5.6460 -3.5080 0.8610 C.3 1 UNK -0.0294 7 C5 -4.3770 -4.3840 0.8330 C.3 1 UNK -0.0486 8 H -3.8517 -6.3450 0.1170 H 1 UNK 0.0290 9 H1 -5.4504 -6.2555 0.7943 H 1 UNK 0.0290 10 H2 -4.5536 -4.9627 -1.7801 H 1 UNK 0.0593 11 H3 -6.4314 -7.2973 -1.3837 H 1 UNK 0.0254 12 H4 -4.8098 -7.4018 -2.0260 H 1 UNK 0.0254 13 H5 -6.0505 -6.5555 -2.9192 H 1 UNK 0.0254 14 H6 -7.1449 -2.8350 -0.5231 H 1 UNK 0.0560 15 H7 -5.5237 -2.9010 -1.1916 H 1 UNK 0.0560 16 H8 -6.3706 -3.9528 1.5106 H 1 UNK 0.0287 17 H9 -5.3937 -2.5314 1.2179 H 1 UNK 0.0287 18 H10 -3.6173 -3.9000 0.2555 H 1 UNK 0.0267 19 H11 -4.0131 -4.5329 1.8281 H 1 UNK 0.0267 @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 1 8 1 9 1 9 1 10 2 10 1 11 3 11 1 12 3 12 1 13 3 13 1 14 5 14 1 15 5 15 1 16 6 16 1 17 6 17 1 18 7 18 1 19 7 19 1 @MOLECULE FDBF01355 22 22 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.2800 1.4410 -1.7690 O.3 1 UNK -0.3745 2 C 0.2300 2.8590 -1.8310 C.3 1 UNK 0.0371 3 N -1.2070 -1.0560 0.5320 N.4 1 UNK 0.2288 4 C1 -0.6460 -0.5190 -0.7140 C.3 1 UNK -0.0068 5 C2 -0.2600 0.9530 -0.5460 C.3 1 UNK 0.0980 6 C3 0.7290 1.1590 0.6080 C.3 1 UNK -0.0168 7 C4 0.1800 0.5060 1.8780 C.3 1 UNK -0.0100 8 C5 -0.2520 -0.9480 1.6440 C.3 1 UNK -0.0335 9 H 0.6428 3.1901 -2.7610 H 1 UNK 0.0524 10 H1 0.7963 3.2716 -1.0223 H 1 UNK 0.0524 11 H2 -0.7868 3.1836 -1.7564 H 1 UNK 0.0524 12 H3 -1.4435 -2.0384 0.3926 H 1 UNK 0.2014 13 H4 -2.0369 -0.5126 0.7693 H 1 UNK 0.2014 14 H5 0.2247 -1.0821 -0.9781 H 1 UNK 0.0839 15 H6 -1.3855 -0.5941 -1.4836 H 1 UNK 0.0839 16 H7 -1.1419 1.5061 -0.2986 H 1 UNK 0.0649 17 H8 0.8657 2.2067 0.7769 H 1 UNK 0.0294 18 H9 1.6674 0.7111 0.3556 H 1 UNK 0.0294 19 H10 -0.6667 1.0667 2.2151 H 1 UNK 0.0318 20 H11 0.9616 0.5022 2.6088 H 1 UNK 0.0318 21 H12 0.6132 -1.5351 1.4170 H 1 UNK 0.0814 22 H13 -0.7314 -1.3020 2.5327 H 1 UNK 0.0814 @BOND 1 2 1 1 2 1 5 1 3 4 5 1 4 4 3 1 5 5 6 1 6 3 8 1 7 6 7 1 8 8 7 1 9 2 9 1 10 2 10 1 11 2 11 1 12 3 12 1 13 3 13 1 14 4 14 1 15 4 15 1 16 5 16 1 17 6 17 1 18 6 18 1 19 7 19 1 20 7 20 1 21 8 21 1 22 8 22 1 @MOLECULE FDBF01356 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 F -8.7930 2.3390 0.1510 F 1 UNK -0.2055 2 C -7.9300 1.3220 0.0180 C.ar 1 UNK 0.1236 3 C1 -7.0950 0.9720 1.0790 C.ar 1 UNK -0.0230 4 C2 -6.1980 -0.0870 0.9400 C.ar 1 UNK -0.0175 5 C3 -6.1360 -0.7960 -0.2600 C.ar 1 UNK 0.1170 6 C4 -6.9720 -0.4460 -1.3210 C.ar 1 UNK -0.0175 7 C5 -7.8690 0.6130 -1.1820 C.ar 1 UNK -0.0230 8 O -5.2550 -1.8370 -0.3960 O.3 1 UNK -0.5068 9 H -7.1409 1.4964 1.9666 H 1 UNK 0.0647 10 H1 -5.5801 -0.3462 1.7249 H 1 UNK 0.0655 11 H2 -6.9266 -0.9707 -2.2085 H 1 UNK 0.0655 12 H3 -8.4874 0.8720 -1.9666 H 1 UNK 0.0647 13 H4 -5.2133 -2.3132 -1.2019 H 1 UNK 0.2921 @BOND 1 6 7 ar 2 6 5 ar 3 7 2 ar 4 8 5 1 5 5 4 ar 6 2 1 1 7 2 3 ar 8 4 3 ar 9 3 9 1 10 4 10 1 11 6 11 1 12 7 12 1 13 8 13 1 @MOLECULE FDBF01357 18 18 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.4160 -1.5600 0.1160 O.3 1 UNK -0.4950 2 C 3.5650 -2.9360 -0.2300 C.3 1 UNK 0.0788 3 N 8.0800 -1.1680 -0.9180 N.pl3 1 UNK -0.3567 4 Cl 8.2210 1.8050 -0.2840 Cl 1 UNK -0.0816 5 C1 6.8230 0.7960 -0.1730 C.ar 1 UNK 0.0618 6 C2 5.6210 1.3670 0.2450 C.ar 1 UNK -0.0381 7 C3 4.4730 0.5810 0.3440 C.ar 1 UNK -0.0185 8 C4 4.5270 -0.7760 0.0250 C.ar 1 UNK 0.1219 9 C5 5.7290 -1.3470 -0.3930 C.ar 1 UNK 0.0021 10 C6 6.8770 -0.5610 -0.4910 C.ar 1 UNK 0.0466 11 H 2.6259 -3.4360 -0.1164 H 1 UNK 0.0660 12 H1 4.2903 -3.3890 0.4131 H 1 UNK 0.0660 13 H2 3.8905 -3.0150 -1.2462 H 1 UNK 0.0660 14 H3 8.0963 -2.1276 -1.1376 H 1 UNK 0.1424 15 H4 8.9016 -0.6312 -0.9958 H 1 UNK 0.1424 16 H5 5.5811 2.3709 0.4810 H 1 UNK 0.0634 17 H6 3.5836 1.0033 0.6533 H 1 UNK 0.0654 18 H7 5.7689 -2.3507 -0.6297 H 1 UNK 0.0673 @BOND 1 3 10 1 2 10 9 ar 3 10 5 ar 4 9 8 ar 5 4 5 1 6 2 1 1 7 5 6 ar 8 8 1 1 9 8 7 ar 10 6 7 ar 11 2 11 1 12 2 12 1 13 2 13 1 14 3 14 1 15 3 15 1 16 6 16 1 17 7 17 1 18 9 18 1 @MOLECULE FDBF01358 22 22 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.2440 2.1770 1.5440 O.2 1 UNK -0.2795 2 C 3.2030 1.2090 0.7910 C.2 1 UNK 0.2002 3 N 2.0420 0.6450 0.2860 N.am 1 UNK -0.3146 4 N1 -1.2070 -1.0560 0.5320 N.4 1 UNK 0.2271 5 C1 -0.6460 -0.5190 -0.7140 C.3 1 UNK -0.0320 6 C2 -0.2600 0.9530 -0.5460 C.3 1 UNK 0.0060 7 C3 0.7290 1.1590 0.6080 C.3 1 UNK 0.0325 8 C4 0.1800 0.5060 1.8780 C.3 1 UNK 0.0060 9 C5 -0.2520 -0.9480 1.6440 C.3 1 UNK -0.0320 10 H 4.1007 0.7827 0.5127 H 1 UNK 0.1251 11 H1 2.1136 -0.1330 -0.3131 H 1 UNK 0.1487 12 H2 -1.4435 -2.0384 0.3926 H 1 UNK 0.2013 13 H3 -2.0369 -0.5126 0.7693 H 1 UNK 0.2013 14 H4 0.2247 -1.0821 -0.9781 H 1 UNK 0.0814 15 H5 -1.3855 -0.5941 -1.4836 H 1 UNK 0.0814 16 H6 -1.1445 1.5218 -0.3487 H 1 UNK 0.0335 17 H7 0.2140 1.2758 -1.4494 H 1 UNK 0.0335 18 H8 0.8390 2.2103 0.7743 H 1 UNK 0.0502 19 H9 -0.6667 1.0667 2.2151 H 1 UNK 0.0335 20 H10 0.9616 0.5022 2.6088 H 1 UNK 0.0335 21 H11 0.6132 -1.5351 1.4170 H 1 UNK 0.0814 22 H12 -0.7314 -1.3020 2.5327 H 1 UNK 0.0814 @BOND 1 5 6 1 2 5 4 1 3 6 7 1 4 3 7 1 5 3 2 am 6 4 9 1 7 7 8 1 8 2 1 2 9 9 8 1 10 2 10 1 11 3 11 1 12 4 12 1 13 4 13 1 14 5 14 1 15 5 15 1 16 6 16 1 17 6 17 1 18 7 18 1 19 8 19 1 20 8 20 1 21 9 21 1 22 9 22 1 @MOLECULE FDBF01359 25 25 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.2440 2.1770 1.5440 O.2 1 UNK -0.2795 2 C 3.2030 1.2090 0.7910 C.2 1 UNK 0.2002 3 N 2.0420 0.6450 0.2860 N.am 1 UNK -0.3146 4 N1 -1.2070 -1.0560 0.5320 N.4 1 UNK 0.2332 5 C1 -0.6460 -0.5190 -0.7140 C.3 1 UNK -0.0304 6 C2 -0.2600 0.9530 -0.5460 C.3 1 UNK 0.0061 7 C3 0.7290 1.1590 0.6080 C.3 1 UNK 0.0325 8 C4 0.1800 0.5060 1.8780 C.3 1 UNK 0.0061 9 C5 -0.2520 -0.9480 1.6440 C.3 1 UNK -0.0304 10 C6 -1.6260 -2.4460 0.3500 C.3 1 UNK -0.0431 11 H 4.1007 0.7827 0.5127 H 1 UNK 0.1251 12 H1 2.1136 -0.1330 -0.3131 H 1 UNK 0.1487 13 H2 -2.0253 -0.4953 0.7696 H 1 UNK 0.2030 14 H3 0.2247 -1.0821 -0.9781 H 1 UNK 0.0815 15 H4 -1.3855 -0.5941 -1.4836 H 1 UNK 0.0815 16 H5 -1.1445 1.5218 -0.3487 H 1 UNK 0.0335 17 H6 0.2140 1.2758 -1.4494 H 1 UNK 0.0335 18 H7 0.8390 2.2103 0.7743 H 1 UNK 0.0502 19 H8 -0.6667 1.0667 2.2151 H 1 UNK 0.0335 20 H9 0.9616 0.5022 2.6088 H 1 UNK 0.0335 21 H10 0.6132 -1.5351 1.4170 H 1 UNK 0.0815 22 H11 -0.7314 -1.3020 2.5327 H 1 UNK 0.0815 23 H12 -0.7754 -3.0451 0.1001 H 1 UNK 0.0777 24 H13 -2.3456 -2.5011 -0.4400 H 1 UNK 0.0777 25 H14 -2.0634 -2.8083 1.2568 H 1 UNK 0.0777 @BOND 1 5 6 1 2 5 4 1 3 6 7 1 4 3 7 1 5 3 2 am 6 10 4 1 7 4 9 1 8 7 8 1 9 2 1 2 10 9 8 1 11 2 11 1 12 3 12 1 13 4 13 1 14 5 14 1 15 5 15 1 16 6 16 1 17 6 17 1 18 7 18 1 19 8 19 1 20 8 20 1 21 9 21 1 22 9 22 1 23 10 23 1 24 10 24 1 25 10 25 1 @MOLECULE FDBF01360 25 25 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.2800 1.4410 -1.7690 O.3 1 UNK -0.3745 2 C 0.2300 2.8590 -1.8310 C.3 1 UNK 0.0371 3 N -1.2070 -1.0560 0.5320 N.4 1 UNK 0.2349 4 C1 -0.6460 -0.5190 -0.7140 C.3 1 UNK -0.0053 5 C2 -0.2600 0.9530 -0.5460 C.3 1 UNK 0.0981 6 C3 0.7290 1.1590 0.6080 C.3 1 UNK -0.0168 7 C4 0.1800 0.5060 1.8780 C.3 1 UNK -0.0100 8 C5 -0.2520 -0.9480 1.6440 C.3 1 UNK -0.0320 9 C6 -1.6260 -2.4460 0.3500 C.3 1 UNK -0.0430 10 H 0.6428 3.1901 -2.7610 H 1 UNK 0.0524 11 H1 0.7963 3.2716 -1.0223 H 1 UNK 0.0524 12 H2 -0.7868 3.1836 -1.7564 H 1 UNK 0.0524 13 H3 -2.0253 -0.4953 0.7696 H 1 UNK 0.2031 14 H4 0.2247 -1.0821 -0.9781 H 1 UNK 0.0840 15 H5 -1.3855 -0.5941 -1.4836 H 1 UNK 0.0840 16 H6 -1.1419 1.5061 -0.2986 H 1 UNK 0.0649 17 H7 0.8657 2.2067 0.7769 H 1 UNK 0.0294 18 H8 1.6674 0.7111 0.3556 H 1 UNK 0.0294 19 H9 -0.6667 1.0667 2.2151 H 1 UNK 0.0318 20 H10 0.9616 0.5022 2.6088 H 1 UNK 0.0318 21 H11 0.6132 -1.5351 1.4170 H 1 UNK 0.0814 22 H12 -0.7314 -1.3020 2.5327 H 1 UNK 0.0814 23 H13 -0.7754 -3.0451 0.1001 H 1 UNK 0.0778 24 H14 -2.3456 -2.5011 -0.4400 H 1 UNK 0.0778 25 H15 -2.0634 -2.8083 1.2568 H 1 UNK 0.0778 @BOND 1 2 1 1 2 1 5 1 3 4 5 1 4 4 3 1 5 5 6 1 6 9 3 1 7 3 8 1 8 6 7 1 9 8 7 1 10 2 10 1 11 2 11 1 12 2 12 1 13 3 13 1 14 4 14 1 15 4 15 1 16 5 16 1 17 6 17 1 18 6 18 1 19 7 19 1 20 7 20 1 21 8 21 1 22 8 22 1 23 9 23 1 24 9 24 1 25 9 25 1 @MOLECULE FDBF01361 26 26 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.2800 1.4410 -1.7690 O.3 1 UNK -0.3727 2 C 0.2300 2.8590 -1.8310 C.3 1 UNK 0.0371 3 O1 3.2440 2.1770 1.5440 O.2 1 UNK -0.2795 4 C1 3.2030 1.2090 0.7910 C.2 1 UNK 0.2002 5 N 2.0420 0.6450 0.2860 N.am 1 UNK -0.3122 6 N1 -1.2070 -1.0560 0.5320 N.4 1 UNK 0.2289 7 C2 -0.6460 -0.5190 -0.7140 C.3 1 UNK -0.0050 8 C3 -0.2600 0.9530 -0.5460 C.3 1 UNK 0.1162 9 C4 0.7290 1.1590 0.6080 C.3 1 UNK 0.0588 10 C5 0.1800 0.5060 1.8780 C.3 1 UNK 0.0084 11 C6 -0.2520 -0.9480 1.6440 C.3 1 UNK -0.0318 12 H 0.6428 3.1901 -2.7610 H 1 UNK 0.0524 13 H1 0.7963 3.2716 -1.0223 H 1 UNK 0.0524 14 H2 -0.7868 3.1836 -1.7564 H 1 UNK 0.0524 15 H3 4.1007 0.7827 0.5127 H 1 UNK 0.1251 16 H4 2.1136 -0.1330 -0.3131 H 1 UNK 0.1488 17 H5 -1.4435 -2.0384 0.3926 H 1 UNK 0.2014 18 H6 -2.0369 -0.5126 0.7693 H 1 UNK 0.2014 19 H7 0.2247 -1.0821 -0.9781 H 1 UNK 0.0840 20 H8 -1.3855 -0.5941 -1.4836 H 1 UNK 0.0840 21 H9 -1.1419 1.5061 -0.2986 H 1 UNK 0.0668 22 H10 0.8390 2.2103 0.7743 H 1 UNK 0.0527 23 H11 -0.6667 1.0667 2.2151 H 1 UNK 0.0336 24 H12 0.9616 0.5022 2.6088 H 1 UNK 0.0336 25 H13 0.6132 -1.5351 1.4170 H 1 UNK 0.0814 26 H14 -0.7314 -1.3020 2.5327 H 1 UNK 0.0814 @BOND 1 2 1 1 2 1 8 1 3 7 8 1 4 7 6 1 5 8 9 1 6 5 9 1 7 5 4 am 8 6 11 1 9 9 10 1 10 4 3 2 11 11 10 1 12 2 12 1 13 2 13 1 14 2 14 1 15 4 15 1 16 5 16 1 17 6 17 1 18 6 18 1 19 7 19 1 20 7 20 1 21 8 21 1 22 9 22 1 23 10 23 1 24 10 24 1 25 11 25 1 26 11 26 1 @MOLECULE FDBF01362 16 16 0 0 0 SMALL GASTEIGER @ATOM 1 F -8.7930 2.3390 0.1510 F 1 UNK -0.2055 2 C -7.9300 1.3220 0.0180 C.ar 1 UNK 0.1236 3 C1 -7.0950 0.9720 1.0790 C.ar 1 UNK -0.0230 4 C2 -6.1980 -0.0870 0.9400 C.ar 1 UNK -0.0172 5 C3 -6.1360 -0.7960 -0.2600 C.ar 1 UNK 0.1203 6 C4 -6.9720 -0.4460 -1.3210 C.ar 1 UNK -0.0172 7 C5 -7.8690 0.6130 -1.1820 C.ar 1 UNK -0.0230 8 C6 -4.0500 -1.7590 0.3530 C.3 1 UNK 0.0788 9 O -5.2550 -1.8370 -0.3960 O.3 1 UNK -0.4951 10 H -7.1409 1.4964 1.9666 H 1 UNK 0.0647 11 H1 -5.5801 -0.3462 1.7249 H 1 UNK 0.0655 12 H2 -6.9266 -0.9707 -2.2085 H 1 UNK 0.0655 13 H3 -8.4874 0.8720 -1.9666 H 1 UNK 0.0647 14 H4 -3.4534 -2.6260 0.1600 H 1 UNK 0.0660 15 H5 -4.2812 -1.7102 1.3966 H 1 UNK 0.0660 16 H6 -3.5080 -0.8821 0.0664 H 1 UNK 0.0660 @BOND 1 6 7 ar 2 6 5 ar 3 7 2 ar 4 9 5 1 5 9 8 1 6 5 4 ar 7 2 1 1 8 2 3 ar 9 4 3 ar 10 3 10 1 11 4 11 1 12 6 12 1 13 7 13 1 14 8 14 1 15 8 15 1 16 8 16 1 @MOLECULE FDBF01363 29 29 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.2800 1.4410 -1.7690 O.3 1 UNK -0.3727 2 C 0.2300 2.8590 -1.8310 C.3 1 UNK 0.0371 3 O1 3.2440 2.1770 1.5440 O.2 1 UNK -0.2795 4 C1 3.2030 1.2090 0.7910 C.2 1 UNK 0.2002 5 N 2.0420 0.6450 0.2860 N.am 1 UNK -0.3122 6 N1 -1.2070 -1.0560 0.5320 N.4 1 UNK 0.2350 7 C2 -0.6460 -0.5190 -0.7140 C.3 1 UNK -0.0035 8 C3 -0.2600 0.9530 -0.5460 C.3 1 UNK 0.1162 9 C4 0.7290 1.1590 0.6080 C.3 1 UNK 0.0588 10 C5 0.1800 0.5060 1.8780 C.3 1 UNK 0.0085 11 C6 -0.2520 -0.9480 1.6440 C.3 1 UNK -0.0303 12 C7 -1.6260 -2.4460 0.3500 C.3 1 UNK -0.0430 13 H 0.6428 3.1901 -2.7610 H 1 UNK 0.0524 14 H1 0.7963 3.2716 -1.0223 H 1 UNK 0.0524 15 H2 -0.7868 3.1836 -1.7564 H 1 UNK 0.0524 16 H3 4.1007 0.7827 0.5127 H 1 UNK 0.1251 17 H4 2.1136 -0.1330 -0.3131 H 1 UNK 0.1488 18 H5 -2.0253 -0.4953 0.7696 H 1 UNK 0.2031 19 H6 0.2247 -1.0821 -0.9781 H 1 UNK 0.0841 20 H7 -1.3855 -0.5941 -1.4836 H 1 UNK 0.0841 21 H8 -1.1419 1.5061 -0.2986 H 1 UNK 0.0668 22 H9 0.8390 2.2103 0.7743 H 1 UNK 0.0527 23 H10 -0.6667 1.0667 2.2151 H 1 UNK 0.0336 24 H11 0.9616 0.5022 2.6088 H 1 UNK 0.0336 25 H12 0.6132 -1.5351 1.4170 H 1 UNK 0.0815 26 H13 -0.7314 -1.3020 2.5327 H 1 UNK 0.0815 27 H14 -0.7754 -3.0451 0.1001 H 1 UNK 0.0778 28 H15 -2.3456 -2.5011 -0.4400 H 1 UNK 0.0778 29 H16 -2.0634 -2.8083 1.2568 H 1 UNK 0.0778 @BOND 1 2 1 1 2 1 8 1 3 7 8 1 4 7 6 1 5 8 9 1 6 5 9 1 7 5 4 am 8 12 6 1 9 6 11 1 10 9 10 1 11 4 3 2 12 11 10 1 13 2 13 1 14 2 14 1 15 2 15 1 16 4 16 1 17 5 17 1 18 6 18 1 19 7 19 1 20 7 20 1 21 8 21 1 22 9 22 1 23 10 23 1 24 10 24 1 25 11 25 1 26 11 26 1 27 12 27 1 28 12 28 1 29 12 29 1 @MOLECULE FDBF01364 28 28 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.9540 -2.5040 -0.3970 C.3 1 UNK -0.0245 2 O 0.2800 1.4410 -1.7690 O.3 1 UNK -0.3745 3 C1 0.2300 2.8590 -1.8310 C.3 1 UNK 0.0371 4 N -1.2070 -1.0560 0.5320 N.4 1 UNK 0.2369 5 C2 -0.6460 -0.5190 -0.7140 C.3 1 UNK -0.0050 6 C3 -0.2600 0.9530 -0.5460 C.3 1 UNK 0.0981 7 C4 0.7290 1.1590 0.6080 C.3 1 UNK -0.0168 8 C5 0.1800 0.5060 1.8780 C.3 1 UNK -0.0100 9 C6 -0.2520 -0.9480 1.6440 C.3 1 UNK -0.0317 10 C7 -1.6260 -2.4460 0.3500 C.3 1 UNK -0.0347 11 H -3.2481 -3.5251 -0.5230 H 1 UNK 0.0281 12 H1 -2.8439 -2.0436 -1.3566 H 1 UNK 0.0281 13 H2 -3.7020 -1.9841 0.1643 H 1 UNK 0.0281 14 H3 0.6428 3.1901 -2.7610 H 1 UNK 0.0524 15 H4 0.7963 3.2716 -1.0223 H 1 UNK 0.0524 16 H5 -0.7868 3.1836 -1.7564 H 1 UNK 0.0524 17 H6 -2.0253 -0.4953 0.7696 H 1 UNK 0.2034 18 H7 0.2247 -1.0821 -0.9781 H 1 UNK 0.0840 19 H8 -1.3855 -0.5941 -1.4836 H 1 UNK 0.0840 20 H9 -1.1419 1.5061 -0.2986 H 1 UNK 0.0649 21 H10 0.8657 2.2067 0.7769 H 1 UNK 0.0294 22 H11 1.6674 0.7111 0.3556 H 1 UNK 0.0294 23 H12 -0.6667 1.0667 2.2151 H 1 UNK 0.0318 24 H13 0.9616 0.5022 2.6088 H 1 UNK 0.0318 25 H14 0.6132 -1.5351 1.4170 H 1 UNK 0.0814 26 H15 -0.7314 -1.3020 2.5327 H 1 UNK 0.0814 27 H16 -0.8811 -2.9686 -0.2129 H 1 UNK 0.0812 28 H17 -1.7462 -2.9023 1.3104 H 1 UNK 0.0812 @BOND 1 3 2 1 2 2 6 1 3 5 6 1 4 5 4 1 5 6 7 1 6 1 10 1 7 10 4 1 8 4 9 1 9 7 8 1 10 9 8 1 11 1 11 1 12 1 12 1 13 1 13 1 14 3 14 1 15 3 15 1 16 3 16 1 17 4 17 1 18 5 18 1 19 5 19 1 20 6 20 1 21 7 21 1 22 7 22 1 23 8 23 1 24 8 24 1 25 9 25 1 26 9 26 1 27 10 27 1 28 10 28 1 @MOLECULE FDBF01365 19 19 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.9540 -2.5040 -0.3970 C.3 1 UNK -0.0307 2 C1 -4.0500 -1.7590 0.3530 C.3 1 UNK 0.0868 3 O -5.2550 -1.8370 -0.3960 O.3 1 UNK -0.4922 4 F -8.7930 2.3390 0.1510 F 1 UNK -0.2055 5 C2 -7.9300 1.3220 0.0180 C.ar 1 UNK 0.1236 6 C3 -7.0950 0.9720 1.0790 C.ar 1 UNK -0.0230 7 C4 -6.1980 -0.0870 0.9400 C.ar 1 UNK -0.0172 8 C5 -6.1360 -0.7960 -0.2600 C.ar 1 UNK 0.1207 9 C6 -6.9720 -0.4460 -1.3210 C.ar 1 UNK -0.0172 10 C7 -7.8690 0.6130 -1.1820 C.ar 1 UNK -0.0230 11 H -2.0416 -2.4510 0.1595 H 1 UNK 0.0262 12 H1 -2.8119 -2.0562 -1.3584 H 1 UNK 0.0262 13 H2 -3.2383 -3.5283 -0.5191 H 1 UNK 0.0262 14 H3 -3.7687 -0.7339 0.4751 H 1 UNK 0.0694 15 H4 -4.1934 -2.1998 1.3174 H 1 UNK 0.0694 16 H5 -7.1409 1.4964 1.9666 H 1 UNK 0.0647 17 H6 -5.5801 -0.3462 1.7249 H 1 UNK 0.0655 18 H7 -6.9266 -0.9707 -2.2085 H 1 UNK 0.0655 19 H8 -8.4874 0.8720 -1.9666 H 1 UNK 0.0647 @BOND 1 9 10 ar 2 9 8 ar 3 10 5 ar 4 1 2 1 5 3 8 1 6 3 2 1 7 8 7 ar 8 5 4 1 9 5 6 ar 10 7 6 ar 11 1 11 1 12 1 12 1 13 1 13 1 14 2 14 1 15 2 15 1 16 6 16 1 17 7 17 1 18 9 18 1 19 10 19 1 @MOLECULE FDBF01366 28 28 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.9540 -2.5040 -0.3970 C.3 1 UNK -0.0245 2 O 3.2440 2.1770 1.5440 O.2 1 UNK -0.2795 3 C1 3.2030 1.2090 0.7910 C.2 1 UNK 0.2002 4 N 2.0420 0.6450 0.2860 N.am 1 UNK -0.3146 5 N1 -1.2070 -1.0560 0.5320 N.4 1 UNK 0.2351 6 C2 -0.6460 -0.5190 -0.7140 C.3 1 UNK -0.0302 7 C3 -0.2600 0.9530 -0.5460 C.3 1 UNK 0.0061 8 C4 0.7290 1.1590 0.6080 C.3 1 UNK 0.0325 9 C5 0.1800 0.5060 1.8780 C.3 1 UNK 0.0061 10 C6 -0.2520 -0.9480 1.6440 C.3 1 UNK -0.0302 11 C7 -1.6260 -2.4460 0.3500 C.3 1 UNK -0.0348 12 H -3.2481 -3.5251 -0.5230 H 1 UNK 0.0281 13 H1 -2.8439 -2.0436 -1.3566 H 1 UNK 0.0281 14 H2 -3.7020 -1.9841 0.1643 H 1 UNK 0.0281 15 H3 4.1007 0.7827 0.5127 H 1 UNK 0.1251 16 H4 2.1136 -0.1330 -0.3131 H 1 UNK 0.1487 17 H5 -2.0253 -0.4953 0.7696 H 1 UNK 0.2033 18 H6 0.2247 -1.0821 -0.9781 H 1 UNK 0.0815 19 H7 -1.3855 -0.5941 -1.4836 H 1 UNK 0.0815 20 H8 -1.1445 1.5218 -0.3487 H 1 UNK 0.0335 21 H9 0.2140 1.2758 -1.4494 H 1 UNK 0.0335 22 H10 0.8390 2.2103 0.7743 H 1 UNK 0.0502 23 H11 -0.6667 1.0667 2.2151 H 1 UNK 0.0335 24 H12 0.9616 0.5022 2.6088 H 1 UNK 0.0335 25 H13 0.6132 -1.5351 1.4170 H 1 UNK 0.0815 26 H14 -0.7314 -1.3020 2.5327 H 1 UNK 0.0815 27 H15 -0.8811 -2.9686 -0.2129 H 1 UNK 0.0812 28 H16 -1.7462 -2.9023 1.3104 H 1 UNK 0.0812 @BOND 1 6 7 1 2 6 5 1 3 7 8 1 4 1 11 1 5 4 8 1 6 4 3 am 7 11 5 1 8 5 10 1 9 8 9 1 10 3 2 2 11 10 9 1 12 1 12 1 13 1 13 1 14 1 14 1 15 3 15 1 16 4 16 1 17 5 17 1 18 6 18 1 19 6 19 1 20 7 20 1 21 7 21 1 22 8 22 1 23 9 23 1 24 9 24 1 25 10 25 1 26 10 26 1 27 11 27 1 28 11 28 1 @MOLECULE FDBF01368 31 31 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.2440 2.1770 1.5440 O.2 1 UNK -0.2795 2 C 3.2030 1.2090 0.7910 C.2 1 UNK 0.2002 3 N 2.0420 0.6450 0.2860 N.am 1 UNK -0.3146 4 N1 -1.2070 -1.0560 0.5320 N.4 1 UNK 0.2353 5 C1 -0.6460 -0.5190 -0.7140 C.3 1 UNK -0.0302 6 C2 -0.2600 0.9530 -0.5460 C.3 1 UNK 0.0061 7 C3 0.7290 1.1590 0.6080 C.3 1 UNK 0.0325 8 C4 0.1800 0.5060 1.8780 C.3 1 UNK 0.0061 9 C5 -0.2520 -0.9480 1.6440 C.3 1 UNK -0.0302 10 C6 -1.6260 -2.4460 0.3500 C.3 1 UNK -0.0322 11 C7 -2.9540 -2.5040 -0.3970 C.3 1 UNK -0.0153 12 C8 -4.0500 -1.7590 0.3530 C.3 1 UNK -0.0605 13 H 4.1007 0.7827 0.5127 H 1 UNK 0.1251 14 H1 2.1136 -0.1330 -0.3131 H 1 UNK 0.1487 15 H2 -2.0253 -0.4953 0.7696 H 1 UNK 0.2033 16 H3 0.2247 -1.0821 -0.9781 H 1 UNK 0.0815 17 H4 -1.3855 -0.5941 -1.4836 H 1 UNK 0.0815 18 H5 -1.1445 1.5218 -0.3487 H 1 UNK 0.0335 19 H6 0.2140 1.2758 -1.4494 H 1 UNK 0.0335 20 H7 0.8390 2.2103 0.7743 H 1 UNK 0.0502 21 H8 -0.6667 1.0667 2.2151 H 1 UNK 0.0335 22 H9 0.9616 0.5022 2.6088 H 1 UNK 0.0335 23 H10 0.6132 -1.5351 1.4170 H 1 UNK 0.0815 24 H11 -0.7314 -1.3020 2.5327 H 1 UNK 0.0815 25 H12 -0.8811 -2.9686 -0.2129 H 1 UNK 0.0814 26 H13 -1.7462 -2.9023 1.3104 H 1 UNK 0.0814 27 H14 -3.2445 -3.5275 -0.5105 H 1 UNK 0.0314 28 H15 -2.8231 -2.0368 -1.3507 H 1 UNK 0.0314 29 H16 -4.1970 -2.2112 1.3115 H 1 UNK 0.0232 30 H17 -4.9606 -1.8059 -0.2069 H 1 UNK 0.0232 31 H18 -3.7625 -0.7364 0.4814 H 1 UNK 0.0232 @BOND 1 5 6 1 2 5 4 1 3 6 7 1 4 11 10 1 5 11 12 1 6 3 7 1 7 3 2 am 8 10 4 1 9 4 9 1 10 7 8 1 11 2 1 2 12 9 8 1 13 2 13 1 14 3 14 1 15 4 15 1 16 5 16 1 17 5 17 1 18 6 18 1 19 6 19 1 20 7 20 1 21 8 21 1 22 8 22 1 23 9 23 1 24 9 24 1 25 10 25 1 26 10 26 1 27 11 27 1 28 11 28 1 29 12 29 1 30 12 30 1 31 12 31 1 @MOLECULE FDBF01370 32 32 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.2800 1.4410 -1.7690 O.3 1 UNK -0.3727 2 C 0.2300 2.8590 -1.8310 C.3 1 UNK 0.0371 3 O1 3.2440 2.1770 1.5440 O.2 1 UNK -0.2795 4 C1 3.2030 1.2090 0.7910 C.2 1 UNK 0.2002 5 N 2.0420 0.6450 0.2860 N.am 1 UNK -0.3122 6 N1 -1.2070 -1.0560 0.5320 N.4 1 UNK 0.2370 7 C2 -0.6460 -0.5190 -0.7140 C.3 1 UNK -0.0033 8 C3 -0.2600 0.9530 -0.5460 C.3 1 UNK 0.1162 9 C4 0.7290 1.1590 0.6080 C.3 1 UNK 0.0588 10 C5 0.1800 0.5060 1.8780 C.3 1 UNK 0.0085 11 C6 -0.2520 -0.9480 1.6440 C.3 1 UNK -0.0300 12 C7 -1.6260 -2.4460 0.3500 C.3 1 UNK -0.0347 13 C8 -2.9540 -2.5040 -0.3970 C.3 1 UNK -0.0245 14 H 0.6428 3.1901 -2.7610 H 1 UNK 0.0524 15 H1 0.7963 3.2716 -1.0223 H 1 UNK 0.0524 16 H2 -0.7868 3.1836 -1.7564 H 1 UNK 0.0524 17 H3 4.1007 0.7827 0.5127 H 1 UNK 0.1251 18 H4 2.1136 -0.1330 -0.3131 H 1 UNK 0.1488 19 H5 -2.0253 -0.4953 0.7696 H 1 UNK 0.2034 20 H6 0.2247 -1.0821 -0.9781 H 1 UNK 0.0841 21 H7 -1.3855 -0.5941 -1.4836 H 1 UNK 0.0841 22 H8 -1.1419 1.5061 -0.2986 H 1 UNK 0.0668 23 H9 0.8390 2.2103 0.7743 H 1 UNK 0.0527 24 H10 -0.6667 1.0667 2.2151 H 1 UNK 0.0336 25 H11 0.9616 0.5022 2.6088 H 1 UNK 0.0336 26 H12 0.6132 -1.5351 1.4170 H 1 UNK 0.0815 27 H13 -0.7314 -1.3020 2.5327 H 1 UNK 0.0815 28 H14 -0.8811 -2.9686 -0.2129 H 1 UNK 0.0812 29 H15 -1.7462 -2.9023 1.3104 H 1 UNK 0.0812 30 H16 -2.8422 -2.0494 -1.3591 H 1 UNK 0.0281 31 H17 -3.7004 -1.9785 0.1612 H 1 UNK 0.0281 32 H18 -3.2513 -3.5248 -0.5172 H 1 UNK 0.0281 @BOND 1 2 1 1 2 1 8 1 3 7 8 1 4 7 6 1 5 8 9 1 6 13 12 1 7 5 9 1 8 5 4 am 9 12 6 1 10 6 11 1 11 9 10 1 12 4 3 2 13 11 10 1 14 2 14 1 15 2 15 1 16 2 16 1 17 4 17 1 18 5 18 1 19 6 19 1 20 7 20 1 21 7 21 1 22 8 22 1 23 9 23 1 24 10 24 1 25 10 25 1 26 11 26 1 27 11 27 1 28 12 28 1 29 12 29 1 30 13 30 1 31 13 31 1 32 13 32 1 @MOLECULE FDBF01371 31 31 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.2800 1.4410 -1.7690 O.3 1 UNK -0.3745 2 C 0.2300 2.8590 -1.8310 C.3 1 UNK 0.0371 3 N -1.2070 -1.0560 0.5320 N.4 1 UNK 0.2371 4 C1 -0.6460 -0.5190 -0.7140 C.3 1 UNK -0.0050 5 C2 -0.2600 0.9530 -0.5460 C.3 1 UNK 0.0981 6 C3 0.7290 1.1590 0.6080 C.3 1 UNK -0.0168 7 C4 0.1800 0.5060 1.8780 C.3 1 UNK -0.0100 8 C5 -0.2520 -0.9480 1.6440 C.3 1 UNK -0.0317 9 C6 -1.6260 -2.4460 0.3500 C.3 1 UNK -0.0321 10 C7 -2.9540 -2.5040 -0.3970 C.3 1 UNK -0.0153 11 C8 -4.0500 -1.7590 0.3530 C.3 1 UNK -0.0605 12 H 0.6428 3.1901 -2.7610 H 1 UNK 0.0524 13 H1 0.7963 3.2716 -1.0223 H 1 UNK 0.0524 14 H2 -0.7868 3.1836 -1.7564 H 1 UNK 0.0524 15 H3 -2.0253 -0.4953 0.7696 H 1 UNK 0.2034 16 H4 0.2247 -1.0821 -0.9781 H 1 UNK 0.0840 17 H5 -1.3855 -0.5941 -1.4836 H 1 UNK 0.0840 18 H6 -1.1419 1.5061 -0.2986 H 1 UNK 0.0649 19 H7 0.8657 2.2067 0.7769 H 1 UNK 0.0294 20 H8 1.6674 0.7111 0.3556 H 1 UNK 0.0294 21 H9 -0.6667 1.0667 2.2151 H 1 UNK 0.0318 22 H10 0.9616 0.5022 2.6088 H 1 UNK 0.0318 23 H11 0.6132 -1.5351 1.4170 H 1 UNK 0.0814 24 H12 -0.7314 -1.3020 2.5327 H 1 UNK 0.0814 25 H13 -0.8811 -2.9686 -0.2129 H 1 UNK 0.0814 26 H14 -1.7462 -2.9023 1.3104 H 1 UNK 0.0814 27 H15 -3.2445 -3.5275 -0.5105 H 1 UNK 0.0314 28 H16 -2.8231 -2.0368 -1.3507 H 1 UNK 0.0314 29 H17 -4.1970 -2.2112 1.3115 H 1 UNK 0.0232 30 H18 -4.9606 -1.8059 -0.2069 H 1 UNK 0.0232 31 H19 -3.7625 -0.7364 0.4814 H 1 UNK 0.0232 @BOND 1 2 1 1 2 1 5 1 3 4 5 1 4 4 3 1 5 5 6 1 6 10 9 1 7 10 11 1 8 9 3 1 9 3 8 1 10 6 7 1 11 8 7 1 12 2 12 1 13 2 13 1 14 2 14 1 15 3 15 1 16 4 16 1 17 4 17 1 18 5 18 1 19 6 19 1 20 6 20 1 21 7 21 1 22 7 22 1 23 8 23 1 24 8 24 1 25 9 25 1 26 9 26 1 27 10 27 1 28 10 28 1 29 11 29 1 30 11 30 1 31 11 31 1 @MOLECULE FDBF01372 22 22 0 0 0 SMALL GASTEIGER @ATOM 1 F -8.7930 2.3390 0.1510 F 1 UNK -0.2055 2 C -7.9300 1.3220 0.0180 C.ar 1 UNK 0.1236 3 C1 -7.0950 0.9720 1.0790 C.ar 1 UNK -0.0230 4 C2 -6.1980 -0.0870 0.9400 C.ar 1 UNK -0.0172 5 C3 -6.1360 -0.7960 -0.2600 C.ar 1 UNK 0.1207 6 C4 -6.9720 -0.4460 -1.3210 C.ar 1 UNK -0.0172 7 C5 -7.8690 0.6130 -1.1820 C.ar 1 UNK -0.0230 8 O -5.2550 -1.8370 -0.3960 O.3 1 UNK -0.4920 9 C6 -1.6260 -2.4460 0.3500 C.3 1 UNK -0.0622 10 C7 -2.9540 -2.5040 -0.3970 C.3 1 UNK -0.0215 11 C8 -4.0500 -1.7590 0.3530 C.3 1 UNK 0.0893 12 H -7.1409 1.4964 1.9666 H 1 UNK 0.0647 13 H1 -5.5801 -0.3462 1.7249 H 1 UNK 0.0655 14 H2 -6.9266 -0.9707 -2.2085 H 1 UNK 0.0655 15 H3 -8.4874 0.8720 -1.9666 H 1 UNK 0.0647 16 H4 -0.8814 -2.9781 -0.2044 H 1 UNK 0.0231 17 H5 -1.7398 -2.8936 1.3152 H 1 UNK 0.0231 18 H6 -1.3248 -1.4255 0.4634 H 1 UNK 0.0231 19 H7 -3.2445 -3.5275 -0.5105 H 1 UNK 0.0295 20 H8 -2.8231 -2.0368 -1.3507 H 1 UNK 0.0295 21 H9 -3.7687 -0.7339 0.4751 H 1 UNK 0.0696 22 H10 -4.1934 -2.1998 1.3174 H 1 UNK 0.0696 @BOND 1 6 7 ar 2 6 5 ar 3 7 2 ar 4 10 9 1 5 10 11 1 6 8 5 1 7 8 11 1 8 5 4 ar 9 2 1 1 10 2 3 ar 11 4 3 ar 12 3 12 1 13 4 13 1 14 6 14 1 15 7 15 1 16 9 16 1 17 9 17 1 18 9 18 1 19 10 19 1 20 10 20 1 21 11 21 1 22 11 22 1 @MOLECULE FDBF01373 28 28 0 0 0 SMALL GASTEIGER @ATOM 1 O -5.2550 -1.8370 -0.3960 O.3 1 UNK -0.3948 2 N -1.2070 -1.0560 0.5320 N.4 1 UNK 0.2353 3 C -0.6460 -0.5190 -0.7140 C.3 1 UNK -0.0319 4 C1 -0.2600 0.9530 -0.5460 C.3 1 UNK -0.0123 5 C2 0.7290 1.1590 0.6080 C.3 1 UNK -0.0434 6 C3 0.1800 0.5060 1.8780 C.3 1 UNK -0.0123 7 C4 -0.2520 -0.9480 1.6440 C.3 1 UNK -0.0319 8 C5 -1.6260 -2.4460 0.3500 C.3 1 UNK -0.0298 9 C6 -2.9540 -2.5040 -0.3970 C.3 1 UNK 0.0107 10 C7 -4.0500 -1.7590 0.3530 C.3 1 UNK 0.0490 11 H -5.9594 -1.3646 0.0747 H 1 UNK 0.2094 12 H1 -2.0253 -0.4953 0.7696 H 1 UNK 0.2033 13 H2 0.2247 -1.0821 -0.9781 H 1 UNK 0.0814 14 H3 -1.3855 -0.5941 -1.4836 H 1 UNK 0.0814 15 H4 -1.1445 1.5218 -0.3487 H 1 UNK 0.0317 16 H5 0.2140 1.2758 -1.4494 H 1 UNK 0.0317 17 H6 0.8657 2.2067 0.7769 H 1 UNK 0.0269 18 H7 1.6674 0.7111 0.3556 H 1 UNK 0.0269 19 H8 -0.6667 1.0667 2.2151 H 1 UNK 0.0317 20 H9 0.9616 0.5022 2.6088 H 1 UNK 0.0317 21 H10 0.6132 -1.5351 1.4170 H 1 UNK 0.0814 22 H11 -0.7314 -1.3020 2.5327 H 1 UNK 0.0814 23 H12 -0.8811 -2.9686 -0.2129 H 1 UNK 0.0815 24 H13 -1.7462 -2.9023 1.3104 H 1 UNK 0.0815 25 H14 -3.2445 -3.5275 -0.5105 H 1 UNK 0.0339 26 H15 -2.8231 -2.0368 -1.3507 H 1 UNK 0.0339 27 H16 -3.7687 -0.7339 0.4751 H 1 UNK 0.0559 28 H17 -4.1934 -2.1998 1.3174 H 1 UNK 0.0559 @BOND 1 3 4 1 2 3 2 1 3 4 5 1 4 9 8 1 5 9 10 1 6 1 10 1 7 8 2 1 8 2 7 1 9 5 6 1 10 7 6 1 11 1 11 1 12 2 12 1 13 3 13 1 14 3 14 1 15 4 15 1 16 4 16 1 17 5 17 1 18 5 18 1 19 6 19 1 20 6 20 1 21 7 21 1 22 7 22 1 23 8 23 1 24 8 24 1 25 9 25 1 26 9 26 1 27 10 27 1 28 10 28 1 @MOLECULE FDBF01374 14 14 0 0 0 SMALL GASTEIGER @ATOM 1 N 8.0800 -1.1680 -0.9180 N.pl3 1 UNK -0.3568 2 Cl 8.2210 1.8050 -0.2840 Cl 1 UNK -0.0816 3 C 6.8230 0.7960 -0.1730 C.ar 1 UNK 0.0616 4 C1 5.6210 1.3670 0.2450 C.ar 1 UNK -0.0416 5 C2 4.4730 0.5810 0.3440 C.ar 1 UNK -0.0603 6 C3 4.5270 -0.7760 0.0250 C.ar 1 UNK -0.0599 7 C4 5.7290 -1.3470 -0.3930 C.ar 1 UNK -0.0396 8 C5 6.8770 -0.5610 -0.4910 C.ar 1 UNK 0.0431 9 H 8.9020 -0.6316 -0.9942 H 1 UNK 0.1424 10 H1 8.0959 -2.1272 -1.1392 H 1 UNK 0.1424 11 H2 5.5811 2.3709 0.4810 H 1 UNK 0.0633 12 H3 3.5836 1.0033 0.6533 H 1 UNK 0.0618 13 H4 3.6775 -1.3574 0.0983 H 1 UNK 0.0618 14 H5 5.7689 -2.3507 -0.6297 H 1 UNK 0.0636 @BOND 1 1 8 1 2 2 3 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 1 9 1 10 1 10 1 11 4 11 1 12 5 12 1 13 6 13 1 14 7 14 1 @MOLECULE FDBF01375 18 18 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.7630 1.4110 0.0150 C.ar 1 UNK -0.0617 2 C1 -2.2630 1.2530 -1.2680 C.ar 1 UNK -0.0607 3 C2 -3.5630 0.7770 -1.4420 C.ar 1 UNK -0.0470 4 C3 -4.3450 0.4640 -0.3300 C.ar 1 UNK 0.0230 5 C4 -3.8280 0.6280 0.9550 C.ar 1 UNK -0.0470 6 C5 -2.5290 1.1040 1.1290 C.ar 1 UNK -0.0607 7 S -6.0160 -0.1470 -0.5530 S.3 1 UNK -0.0564 8 O -6.7400 0.0920 0.7420 O.3 1 UNK -0.3358 9 C6 -5.6160 -1.9130 -0.6200 C.3 1 UNK 0.0013 10 H -0.8018 1.7640 0.1435 H 1 UNK 0.0618 11 H1 -1.6793 1.4852 -2.0868 H 1 UNK 0.0618 12 H2 -3.9458 0.6566 -2.3928 H 1 UNK 0.0629 13 H3 -4.4071 0.3969 1.7773 H 1 UNK 0.0629 14 H4 -2.1416 1.2266 2.0777 H 1 UNK 0.0618 15 H5 -7.6533 -0.2256 0.6652 H 1 UNK 0.2266 16 H6 -5.0972 -2.1269 -1.5310 H 1 UNK 0.0357 17 H7 -6.5194 -2.4850 -0.5813 H 1 UNK 0.0357 18 H8 -4.9952 -2.1699 0.2127 H 1 UNK 0.0357 @BOND 1 3 2 ar 2 3 4 ar 3 2 1 ar 4 9 7 1 5 7 4 1 6 7 8 1 7 4 5 ar 8 1 6 ar 9 5 6 ar 10 1 10 1 11 2 11 1 12 3 12 1 13 5 13 1 14 6 14 1 15 8 15 1 16 9 16 1 17 9 17 1 18 9 18 1 @MOLECULE FDBF01376 28 29 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.3880 0.4850 0.6930 C.3 1 UNK 0.0129 2 O 6.4240 0.4620 -0.4770 O.co2 1 UNK -0.5495 3 C1 5.0770 0.5220 -0.6490 C.2 1 UNK 0.0461 4 O1 4.5390 0.5890 -1.7440 O.co2 1 UNK -0.5495 5 F 1.8180 -4.2630 0.1820 F 1 UNK -0.2098 6 C2 1.4790 -2.9660 0.2000 C.2 1 UNK 0.1050 7 C3 2.4700 -1.9940 0.3590 C.2 1 UNK -0.0223 8 C4 2.0900 -0.6600 0.3740 C.2 1 UNK -0.0117 9 C5 2.9130 0.5540 0.5240 C.2 1 UNK -0.0310 10 C6 2.0880 1.6220 0.4750 C.2 1 UNK -0.0429 11 C7 0.7110 1.1610 0.2940 C.2 1 UNK -0.0398 12 C8 0.7390 -0.3020 0.2320 C.2 1 UNK -0.0179 13 C9 -0.2510 -1.2580 0.0730 C.2 1 UNK -0.0695 14 C10 0.1300 -2.6020 0.0580 C.3 1 UNK 0.0180 15 C11 -0.3910 1.9130 0.1980 C.3 1 UNK -0.0389 16 C12 2.4390 3.0670 0.5800 C.3 1 UNK -0.0392 17 H 4.7144 1.3184 1.2793 H 1 UNK 0.0373 18 H1 4.6371 -0.4324 1.1842 H 1 UNK 0.0373 19 H2 3.4611 -2.2621 0.4628 H 1 UNK 0.0649 20 H3 -1.2408 -0.9853 -0.0313 H 1 UNK 0.0582 21 H4 -0.1977 -3.0022 -0.8787 H 1 UNK 0.0378 22 H5 -0.3163 -2.9866 0.9512 H 1 UNK 0.0378 23 H6 -1.2445 1.2804 0.0707 H 1 UNK 0.0278 24 H7 -0.3037 2.5679 -0.6437 H 1 UNK 0.0278 25 H8 -0.5063 2.4923 1.0902 H 1 UNK 0.0278 26 H9 1.5495 3.6567 0.5023 H 1 UNK 0.0278 27 H10 3.1109 3.3292 -0.2104 H 1 UNK 0.0278 28 H11 2.9085 3.2524 1.5235 H 1 UNK 0.0278 @BOND 1 4 3 ar 2 3 2 ar 3 3 1 1 4 14 13 1 5 14 6 1 6 13 12 2 7 5 6 1 8 15 11 1 9 6 7 2 10 12 11 1 11 12 8 1 12 11 10 2 13 7 8 1 14 8 9 2 15 10 9 1 16 10 16 1 17 9 1 1 18 1 17 1 19 1 18 1 20 7 19 1 21 13 20 1 22 14 21 1 23 14 22 1 24 15 23 1 25 15 24 1 26 15 25 1 27 16 26 1 28 16 27 1 29 16 28 1 @MOLECULE FDBF01377 20 21 0 0 0 SMALL GASTEIGER @ATOM 1 Cl -3.6720 -2.9410 -0.1330 Cl 1 UNK -0.0835 2 C -2.6780 -1.5300 -0.0630 C.ar 1 UNK 0.0428 3 C1 -1.2920 -1.6960 -0.1440 C.ar 1 UNK -0.0206 4 C2 -0.4180 -0.5980 -0.0880 C.ar 1 UNK 0.0561 5 N 0.9460 -0.8230 -0.2050 N.pl3 1 UNK -0.3284 6 C3 1.9260 0.2370 -0.0530 C.3 1 UNK 0.0798 7 N1 1.4510 1.5180 -0.6240 N.3 1 UNK -0.1728 8 S 0.0090 2.1200 0.0670 S.O2 1 UNK 0.0615 9 O 0.2300 2.4320 1.4650 O.2 1 UNK -0.1529 10 O1 -0.5670 3.0860 -0.8470 O.2 1 UNK -0.1529 11 C4 -1.0010 0.6730 0.0350 C.ar 1 UNK 0.1261 12 C5 -2.3850 0.8540 0.1120 C.ar 1 UNK -0.0322 13 C6 -3.2230 -0.2560 0.0660 C.ar 1 UNK -0.0414 14 H -0.9027 -2.6462 -0.2472 H 1 UNK 0.0651 15 H1 1.2610 -1.7355 -0.3983 H 1 UNK 0.1474 16 H2 2.8269 -0.0512 -0.5532 H 1 UNK 0.0644 17 H3 2.0942 0.3839 0.9934 H 1 UNK 0.0644 18 H4 1.2913 1.3806 -1.6220 H 1 UNK 0.1498 19 H5 -2.7818 1.8024 0.2022 H 1 UNK 0.0638 20 H6 -4.2460 -0.1348 0.1274 H 1 UNK 0.0633 @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 9 2 11 8 10 2 12 8 11 1 13 11 12 ar 14 12 13 ar 15 3 14 1 16 5 15 1 17 6 16 1 18 6 17 1 19 7 18 1 20 12 19 1 21 13 20 1 @MOLECULE FDBF01378 19 20 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.2180 -0.1590 -0.7570 C.3 1 UNK -0.0500 2 C1 3.9120 -1.4290 -0.1960 C.3 1 UNK -0.0408 3 C2 5.3150 -1.2580 -0.7930 C.3 1 UNK -0.0474 4 C3 5.5440 0.0950 -0.1140 C.3 1 UNK -0.0408 5 C4 4.3450 0.9140 -0.6430 C.3 1 UNK -0.0500 6 C5 5.2350 -0.3040 1.3090 C.3 1 UNK -0.0500 7 C6 4.2590 -1.2230 1.2600 C.3 1 UNK -0.0500 8 H 2.3663 0.1095 -0.1675 H 1 UNK 0.0268 9 H1 2.8412 -0.2805 -1.7511 H 1 UNK 0.0268 10 H2 3.3345 -2.3123 -0.3726 H 1 UNK 0.0301 11 H3 5.3158 -1.2005 -1.8615 H 1 UNK 0.0271 12 H4 6.0338 -2.0351 -0.6369 H 1 UNK 0.0271 13 H5 6.4759 0.6046 -0.2432 H 1 UNK 0.0301 14 H6 4.0729 1.6873 0.0446 H 1 UNK 0.0268 15 H7 4.5482 1.4151 -1.5663 H 1 UNK 0.0268 16 H8 4.9079 0.5489 1.8661 H 1 UNK 0.0268 17 H9 6.1051 -0.6992 1.7903 H 1 UNK 0.0268 18 H10 4.5991 -2.1422 1.6894 H 1 UNK 0.0268 19 H11 3.4024 -0.8971 1.8122 H 1 UNK 0.0268 @BOND 1 1 2 1 2 1 5 1 3 2 3 1 4 2 7 1 5 3 4 1 6 4 5 1 7 4 6 1 8 6 7 1 9 1 8 1 10 1 9 1 11 2 10 1 12 3 11 1 13 3 12 1 14 4 13 1 15 5 14 1 16 5 15 1 17 6 16 1 18 6 17 1 19 7 18 1 20 7 19 1 @MOLECULE FDBF01379 19 20 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.2460 -0.2230 -0.2220 C.ar 1 UNK -0.0125 2 C1 -3.3450 0.6080 -0.0240 C.ar 1 UNK -0.0144 3 C2 -4.4210 0.1290 0.7610 C.ar 1 UNK -0.0177 4 C3 -4.3490 -1.1610 1.3110 C.ar 1 UNK -0.0506 5 C4 -3.2320 -1.9670 1.0910 C.ar 1 UNK -0.0196 6 C5 -2.1740 -1.4960 0.3200 C.ar 1 UNK 0.1175 7 C6 -5.5380 0.9540 0.9720 C.ar 1 UNK -0.0540 8 C7 -5.5930 2.2330 0.4180 C.ar 1 UNK -0.0612 9 C8 -4.5350 2.7040 -0.3540 C.ar 1 UNK -0.0612 10 C9 -3.4180 1.8990 -0.5740 C.ar 1 UNK -0.0539 11 O -1.0930 -2.3040 0.1220 O.3 1 UNK -0.5067 12 H -1.4576 0.1210 -0.7922 H 1 UNK 0.0660 13 H1 -5.1304 -1.5164 1.8838 H 1 UNK 0.0625 14 H2 -3.1904 -2.9134 1.5004 H 1 UNK 0.0654 15 H3 -6.3261 0.6104 1.5428 H 1 UNK 0.0624 16 H4 -6.4187 2.8304 0.5806 H 1 UNK 0.0618 17 H5 -4.5773 3.6501 -0.7640 H 1 UNK 0.0618 18 H6 -2.6368 2.2550 -1.1467 H 1 UNK 0.0624 19 H7 -0.3715 -2.0030 -0.3945 H 1 UNK 0.2921 @BOND 1 10 9 ar 2 10 2 ar 3 9 8 ar 4 1 2 ar 5 1 6 ar 6 2 3 ar 7 11 6 1 8 6 5 ar 9 8 7 ar 10 3 7 ar 11 3 4 ar 12 5 4 ar 13 1 12 1 14 4 13 1 15 5 14 1 16 7 15 1 17 8 16 1 18 9 17 1 19 10 18 1 20 11 19 1 @MOLECULE FDBF01380 22 23 0 0 0 SMALL GASTEIGER @ATOM 1 O -1.0750 -0.0050 -2.2440 O.2 1 UNK -0.2704 2 C -1.0900 0.2280 -1.0380 C.2 1 UNK 0.2421 3 N -0.0640 0.8860 -0.3580 N.am 1 UNK -0.3253 4 C1 -2.2460 -0.2230 -0.2220 C.ar 1 UNK 0.0442 5 C2 -3.3450 0.6080 -0.0240 C.ar 1 UNK -0.0058 6 C3 -4.4210 0.1290 0.7610 C.ar 1 UNK -0.0172 7 C4 -4.3490 -1.1610 1.3110 C.ar 1 UNK -0.0540 8 C5 -3.2320 -1.9670 1.0910 C.ar 1 UNK -0.0605 9 C6 -2.1740 -1.4960 0.3200 C.ar 1 UNK -0.0490 10 C7 -5.5380 0.9540 0.9720 C.ar 1 UNK -0.0540 11 C8 -5.5930 2.2330 0.4180 C.ar 1 UNK -0.0612 12 C9 -4.5350 2.7040 -0.3540 C.ar 1 UNK -0.0611 13 C10 -3.4180 1.8990 -0.5740 C.ar 1 UNK -0.0533 14 H 0.7263 1.2064 -0.8500 H 1 UNK 0.1453 15 H1 -0.1305 1.0297 0.6137 H 1 UNK 0.1453 16 H2 -5.1304 -1.5164 1.8838 H 1 UNK 0.0624 17 H3 -3.1904 -2.9134 1.5004 H 1 UNK 0.0618 18 H4 -1.3452 -2.0880 0.1538 H 1 UNK 0.0625 19 H5 -6.3261 0.6104 1.5428 H 1 UNK 0.0624 20 H6 -6.4187 2.8304 0.5806 H 1 UNK 0.0618 21 H7 -4.5773 3.6501 -0.7640 H 1 UNK 0.0618 22 H8 -2.6368 2.2550 -1.1467 H 1 UNK 0.0624 @BOND 1 1 2 2 2 2 3 am 3 2 4 1 4 13 12 ar 5 13 5 ar 6 12 11 ar 7 4 5 ar 8 4 9 ar 9 5 6 ar 10 9 8 ar 11 11 10 ar 12 6 10 ar 13 6 7 ar 14 8 7 ar 15 3 14 1 16 3 15 1 17 7 16 1 18 8 17 1 19 9 18 1 20 10 19 1 21 11 20 1 22 12 21 1 23 13 22 1 @MOLECULE FDBF01381 29 30 0 0 0 SMALL GASTEIGER @ATOM 1 O -1.0750 -0.0050 -2.2440 O.2 1 UNK -0.2703 2 C -1.0900 0.2280 -1.0380 C.2 1 UNK 0.2457 3 N -0.0640 0.8860 -0.3580 N.am 1 UNK -0.3252 4 C1 -2.2460 -0.2230 -0.2220 C.ar 1 UNK 0.0857 5 C2 -3.3450 0.6080 -0.0240 C.ar 1 UNK -0.0022 6 C3 -4.4210 0.1290 0.7610 C.ar 1 UNK -0.0169 7 C4 -4.3490 -1.1610 1.3110 C.ar 1 UNK -0.0505 8 C5 -3.2320 -1.9670 1.0910 C.ar 1 UNK -0.0186 9 C6 -2.1740 -1.4960 0.3200 C.ar 1 UNK 0.1332 10 C7 -5.5380 0.9540 0.9720 C.ar 1 UNK -0.0540 11 C8 -5.5930 2.2330 0.4180 C.ar 1 UNK -0.0612 12 C9 -4.5350 2.7040 -0.3540 C.ar 1 UNK -0.0611 13 C10 -3.4180 1.8990 -0.5740 C.ar 1 UNK -0.0532 14 O1 -1.0930 -2.3040 0.1220 O.3 1 UNK -0.4915 15 C11 -1.3290 -3.5530 -0.5230 C.3 1 UNK 0.0868 16 C12 -0.1210 -3.9460 -1.3030 C.3 1 UNK -0.0307 17 H 0.7263 1.2064 -0.8500 H 1 UNK 0.1453 18 H1 -0.1305 1.0297 0.6137 H 1 UNK 0.1453 19 H2 -5.1304 -1.5164 1.8838 H 1 UNK 0.0625 20 H3 -3.1904 -2.9134 1.5004 H 1 UNK 0.0654 21 H4 -6.3261 0.6104 1.5428 H 1 UNK 0.0624 22 H5 -6.4187 2.8304 0.5806 H 1 UNK 0.0618 23 H6 -4.5773 3.6501 -0.7640 H 1 UNK 0.0618 24 H7 -2.6368 2.2550 -1.1467 H 1 UNK 0.0624 25 H8 -1.5369 -4.3009 0.2134 H 1 UNK 0.0694 26 H9 -2.1655 -3.4605 -1.1838 H 1 UNK 0.0694 27 H10 0.7156 -4.0385 -0.6424 H 1 UNK 0.0262 28 H11 0.0870 -3.1981 -2.0393 H 1 UNK 0.0262 29 H12 -0.2985 -4.8835 -1.7872 H 1 UNK 0.0262 @BOND 1 1 2 2 2 16 15 1 3 2 3 am 4 2 4 1 5 13 12 ar 6 13 5 ar 7 15 14 1 8 12 11 ar 9 4 5 ar 10 4 9 ar 11 5 6 ar 12 14 9 1 13 9 8 ar 14 11 10 ar 15 6 10 ar 16 6 7 ar 17 8 7 ar 18 3 17 1 19 3 18 1 20 7 19 1 21 8 20 1 22 10 21 1 23 11 22 1 24 12 23 1 25 13 24 1 26 15 25 1 27 15 26 1 28 16 27 1 29 16 28 1 30 16 29 1 @MOLECULE FDBF01382 19 20 0 0 0 SMALL GASTEIGER @ATOM 1 Cl 5.6860 1.6200 1.4890 Cl 1 UNK -0.0835 2 C 4.2680 0.8350 0.9110 C.ar 1 UNK 0.0430 3 C1 3.8550 1.0250 -0.4100 C.ar 1 UNK -0.0173 4 C2 2.7130 0.4070 -0.9140 C.ar 1 UNK 0.0741 5 N 2.3430 0.6110 -2.1920 N.ar 1 UNK -0.2548 6 C3 1.2280 -0.0080 -2.6420 C.ar 1 UNK 0.0300 7 C4 0.4410 -0.8400 -1.8720 C.ar 1 UNK -0.0223 8 C5 0.8070 -1.0680 -0.5370 C.ar 1 UNK 0.0353 9 C6 1.9740 -0.4260 -0.0490 C.ar 1 UNK 0.0211 10 C7 2.3890 -0.6170 1.2800 C.ar 1 UNK -0.0494 11 C8 3.5350 0.0130 1.7570 C.ar 1 UNK -0.0426 12 N1 0.0240 -1.8990 0.2450 N.pl3 1 UNK -0.3574 13 H 4.4096 1.6383 -1.0275 H 1 UNK 0.0653 14 H1 0.9482 0.1518 -3.6224 H 1 UNK 0.0830 15 H2 -0.4002 -1.2857 -2.2704 H 1 UNK 0.0651 16 H3 1.8410 -1.2278 1.9059 H 1 UNK 0.0625 17 H4 3.8380 -0.1299 2.7331 H 1 UNK 0.0632 18 H5 -0.7779 -2.3231 -0.1375 H 1 UNK 0.1423 19 H6 0.2689 -2.0660 1.1838 H 1 UNK 0.1423 @BOND 1 6 5 ar 2 6 7 ar 3 5 4 ar 4 7 8 ar 5 4 3 ar 6 4 9 ar 7 8 9 ar 8 8 12 1 9 3 2 ar 10 9 10 ar 11 2 1 1 12 2 11 ar 13 10 11 ar 14 3 13 1 15 6 14 1 16 7 15 1 17 10 16 1 18 11 17 1 19 12 18 1 20 12 19 1 @MOLECULE FDBF01383 20 19 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.6380 -1.0080 1.1570 C.3 1 UNK -0.0508 2 C1 -1.1700 -2.5620 -0.2380 C.3 1 UNK -0.0273 3 C2 -1.4510 -3.7670 0.6540 C.3 1 UNK -0.0217 4 C3 -3.7820 0.0040 1.1090 C.3 1 UNK -0.0651 5 N 0.0240 -1.8990 0.2450 N.4 1 UNK 0.2205 6 C4 -2.3560 -1.5880 -0.2340 C.3 1 UNK -0.0103 7 H -1.7560 -0.5217 1.5183 H 1 UNK 0.0265 8 H1 -2.9194 -1.8087 1.8086 H 1 UNK 0.0265 9 H2 -1.0248 -2.8927 -1.2452 H 1 UNK 0.0847 10 H3 -1.5966 -3.4385 1.6619 H 1 UNK 0.0284 11 H4 -0.6209 -4.4410 0.6149 H 1 UNK 0.0284 12 H5 -2.3327 -4.2668 0.3109 H 1 UNK 0.0284 13 H6 -3.5160 0.8124 0.4605 H 1 UNK 0.0230 14 H7 -3.9655 0.3818 2.0931 H 1 UNK 0.0230 15 H8 -4.6654 -0.4736 0.7398 H 1 UNK 0.0230 16 H9 -0.1246 -1.5879 1.2050 H 1 UNK 0.1997 17 H10 0.2280 -1.0930 -0.3459 H 1 UNK 0.1997 18 H11 0.8093 -2.5493 0.2161 H 1 UNK 0.1997 19 H12 -3.2279 -2.1083 -0.5715 H 1 UNK 0.0320 20 H13 -2.1079 -0.7726 -0.8809 H 1 UNK 0.0320 @BOND 1 2 6 1 2 2 5 1 3 2 3 1 4 6 1 1 5 4 1 1 6 1 7 1 7 1 8 1 8 2 9 1 9 3 10 1 10 3 11 1 11 3 12 1 12 4 13 1 13 4 14 1 14 4 15 1 15 5 16 1 16 5 17 1 17 5 18 1 18 6 19 1 19 6 20 1 @MOLECULE FDBF01385 44 47 0 0 0 SMALL GASTEIGER @ATOM 1 N 1.6720 -0.2040 -0.1730 N.4 1 UNK 0.2375 2 C 0.7200 0.1020 -1.2600 C.3 1 UNK 0.0132 3 C1 -0.1240 1.3450 -0.8880 C.3 1 UNK 0.1182 4 C2 -0.9400 1.0060 0.4000 C.3 1 UNK 0.0349 5 C3 0.0440 0.5870 1.5320 C.3 1 UNK -0.0000 6 C4 1.0320 -0.5110 1.1070 C.3 1 UNK -0.0309 7 C5 -1.7500 2.2630 0.8330 C.3 1 UNK -0.0403 8 C6 -0.9190 3.5460 0.9370 C.3 1 UNK -0.0521 9 C7 -0.1020 3.8220 -0.3170 C.3 1 UNK -0.0502 10 C8 0.7420 2.6140 -0.7200 C.3 1 UNK -0.0178 11 C9 -1.8520 -0.2120 0.1290 C.ar 1 UNK -0.0313 12 C10 -1.4820 -1.1810 -0.8320 C.ar 1 UNK -0.0379 13 C11 -0.2260 -1.0530 -1.6660 C.3 1 UNK 0.0185 14 C12 -2.3060 -2.2970 -1.0570 C.ar 1 UNK -0.0547 15 C13 -3.4780 -2.4760 -0.3270 C.ar 1 UNK -0.0199 16 C14 -3.8370 -1.5440 0.6380 C.ar 1 UNK 0.1172 17 C15 -3.0310 -0.4270 0.8680 C.ar 1 UNK -0.0161 18 O -1.0410 1.6300 -1.9600 O.3 1 UNK -0.3821 19 O1 -4.9740 -1.7220 1.3650 O.3 1 UNK -0.5068 20 C16 2.6590 -1.2170 -0.5310 C.3 1 UNK -0.0427 21 H 2.1803 0.6701 -0.0390 H 1 UNK 0.2034 22 H1 1.3348 0.2828 -2.1169 H 1 UNK 0.0883 23 H2 -0.5274 0.2264 2.3617 H 1 UNK 0.0326 24 H3 0.6220 1.4515 1.7839 H 1 UNK 0.0326 25 H4 1.7883 -0.6053 1.8580 H 1 UNK 0.0815 26 H5 0.4848 -1.4235 0.9936 H 1 UNK 0.0815 27 H6 -2.1850 2.0673 1.7908 H 1 UNK 0.0275 28 H7 -2.4808 2.4333 0.0702 H 1 UNK 0.0275 29 H8 -1.5813 4.3700 1.1019 H 1 UNK 0.0266 30 H9 -0.2324 3.4206 1.7480 H 1 UNK 0.0266 31 H10 -0.7684 4.0622 -1.1189 H 1 UNK 0.0266 32 H11 0.5600 4.6370 -0.1107 H 1 UNK 0.0266 33 H12 1.2309 2.8260 -1.6479 H 1 UNK 0.0295 34 H13 1.4563 2.4313 0.0555 H 1 UNK 0.0295 35 H14 0.3189 -1.9705 -1.5867 H 1 UNK 0.0369 36 H15 -0.5518 -0.8338 -2.6613 H 1 UNK 0.0369 37 H16 -2.0392 -2.9920 -1.7717 H 1 UNK 0.0622 38 H17 -4.0773 -3.2977 -0.5022 H 1 UNK 0.0654 39 H18 -3.3048 0.2539 1.5935 H 1 UNK 0.0657 40 H19 -0.5422 1.8418 -2.7645 H 1 UNK 0.2105 41 H20 -5.5157 -2.4710 1.2117 H 1 UNK 0.2921 42 H21 2.1681 -2.1557 -0.6819 H 1 UNK 0.0778 43 H22 3.3751 -1.3119 0.2583 H 1 UNK 0.0778 44 H23 3.1577 -0.9264 -1.4320 H 1 UNK 0.0778 @BOND 1 18 3 1 2 13 2 1 3 13 12 1 4 2 3 1 5 2 1 1 6 14 12 ar 7 14 15 ar 8 3 10 1 9 3 4 1 10 12 11 ar 11 10 9 1 12 20 1 1 13 15 16 ar 14 9 8 1 15 1 6 1 16 11 4 1 17 11 17 ar 18 4 7 1 19 4 5 1 20 16 17 ar 21 16 19 1 22 7 8 1 23 6 5 1 24 1 21 1 25 2 22 1 26 5 23 1 27 5 24 1 28 6 25 1 29 6 26 1 30 7 27 1 31 7 28 1 32 8 29 1 33 8 30 1 34 9 31 1 35 9 32 1 36 10 33 1 37 10 34 1 38 13 35 1 39 13 36 1 40 14 37 1 41 15 38 1 42 17 39 1 43 18 40 1 44 19 41 1 45 20 42 1 46 20 43 1 47 20 44 1 @MOLECULE FDBF01386 15 15 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.7560 -1.2890 0.4820 C.3 1 UNK -0.0439 2 C1 4.5570 0.0160 0.6660 C.3 1 UNK -0.0505 3 C2 5.8160 -0.8660 0.8000 C.3 1 UNK -0.0526 4 C3 5.0640 -1.9310 -0.0260 C.3 1 UNK -0.0505 5 C4 2.6590 -1.2170 -0.5310 C.3 1 UNK -0.0624 6 H 3.1869 -1.7189 1.2797 H 1 UNK 0.0298 7 H1 4.3066 0.5748 1.5435 H 1 UNK 0.0268 8 H2 4.5010 0.8184 -0.0397 H 1 UNK 0.0268 9 H3 6.6917 -0.4705 0.3291 H 1 UNK 0.0265 10 H4 6.2504 -1.0910 1.7516 H 1 UNK 0.0265 11 H5 5.2137 -1.8653 -1.0834 H 1 UNK 0.0268 12 H6 5.2615 -2.9767 0.0849 H 1 UNK 0.0268 13 H7 3.0390 -0.7974 -1.4390 H 1 UNK 0.0232 14 H8 1.8681 -0.6010 -0.1570 H 1 UNK 0.0232 15 H9 2.2848 -2.2011 -0.7220 H 1 UNK 0.0232 @BOND 1 5 1 1 2 4 1 1 3 4 3 1 4 1 2 1 5 2 3 1 6 1 6 1 7 2 7 1 8 2 8 1 9 3 9 1 10 3 10 1 11 4 11 1 12 4 12 1 13 5 13 1 14 5 14 1 15 5 15 1 @MOLECULE FDBF01388 19 19 0 0 0 SMALL GASTEIGER @ATOM 1 O -2.9820 1.3890 0.2460 O.3 1 UNK -0.3784 2 C -4.3790 1.6410 0.2990 C.3 1 UNK 0.0369 3 C1 -2.2630 2.5310 -0.2030 C.3 1 UNK 0.0723 4 C2 1.9120 1.6300 -0.3120 C.ar 1 UNK -0.0617 5 C3 1.1270 1.3970 -1.4360 C.ar 1 UNK -0.0614 6 C4 -0.2360 1.6910 -1.4000 C.ar 1 UNK -0.0564 7 C5 -0.8060 2.2170 -0.2410 C.ar 1 UNK -0.0219 8 C6 -0.0130 2.4480 0.8830 C.ar 1 UNK -0.0564 9 C7 1.3500 2.1540 0.8480 C.ar 1 UNK -0.0614 10 H -4.8871 0.7632 0.6398 H 1 UNK 0.0524 11 H1 -4.7318 1.9010 -0.6771 H 1 UNK 0.0524 12 H2 -4.5704 2.4486 0.9743 H 1 UNK 0.0524 13 H3 -2.5959 2.7992 -1.1839 H 1 UNK 0.0610 14 H4 -2.4348 3.3472 0.4673 H 1 UNK 0.0610 15 H5 2.9204 1.4123 -0.3385 H 1 UNK 0.0618 16 H6 1.5510 1.0083 -2.2929 H 1 UNK 0.0618 17 H7 -0.8229 1.5192 -2.2313 H 1 UNK 0.0621 18 H8 -0.4350 2.8366 1.7409 H 1 UNK 0.0621 19 H9 1.9387 2.3243 1.6783 H 1 UNK 0.0618 @BOND 1 5 6 ar 2 5 4 ar 3 6 7 ar 4 4 9 ar 5 7 3 1 6 7 8 ar 7 3 1 1 8 1 2 1 9 9 8 ar 10 2 10 1 11 2 11 1 12 2 12 1 13 3 13 1 14 3 14 1 15 4 15 1 16 5 16 1 17 6 17 1 18 8 18 1 19 9 19 1 @MOLECULE FDBF01389 18 17 0 0 0 SMALL GASTEIGER @ATOM 1 C -5.4850 -1.8670 0.2110 C.3 1 UNK 0.0531 2 C1 -5.1290 -2.9630 -0.7830 C.3 1 UNK -0.0390 3 C2 -6.9860 -1.6310 0.2820 C.3 1 UNK -0.0390 4 C3 -5.0910 0.3840 0.7610 C.3 1 UNK 0.0452 5 C4 -4.3790 1.6410 0.2990 C.3 1 UNK -0.0416 6 O -4.8400 -0.6610 -0.1720 O.3 1 UNK -0.3774 7 H -5.1549 -2.1809 1.1792 H 1 UNK 0.0590 8 H1 -5.4489 -2.6740 -1.7623 H 1 UNK 0.0254 9 H2 -5.6182 -3.8722 -0.5018 H 1 UNK 0.0254 10 H3 -4.0696 -3.1135 -0.7838 H 1 UNK 0.0254 11 H4 -7.3431 -1.3152 -0.6759 H 1 UNK 0.0254 12 H5 -7.1939 -0.8728 1.0078 H 1 UNK 0.0254 13 H6 -7.4769 -2.5390 0.5640 H 1 UNK 0.0254 14 H7 -4.7258 0.0990 1.7255 H 1 UNK 0.0557 15 H8 -6.1433 0.5673 0.8236 H 1 UNK 0.0557 16 H9 -3.3274 1.4532 0.2378 H 1 UNK 0.0252 17 H10 -4.5602 2.4308 0.9977 H 1 UNK 0.0252 18 H11 -4.7471 1.9257 -0.6645 H 1 UNK 0.0252 @BOND 1 2 1 1 2 6 1 1 3 6 4 1 4 1 3 1 5 5 4 1 6 1 7 1 7 2 8 1 8 2 9 1 9 2 10 1 10 3 11 1 11 3 12 1 12 3 13 1 13 4 14 1 14 4 15 1 15 5 16 1 16 5 17 1 17 5 18 1 @MOLECULE FDBF01390 20 20 0 0 0 SMALL GASTEIGER @ATOM 1 C -4.3790 1.6410 0.2990 C.3 1 UNK 0.0369 2 C1 -2.2630 2.5310 -0.2030 C.3 1 UNK 0.0723 3 C2 1.9120 1.6300 -0.3120 C.ar 1 UNK 0.1169 4 C3 1.1270 1.3970 -1.4360 C.ar 1 UNK -0.0199 5 C4 -0.2360 1.6910 -1.4000 C.ar 1 UNK -0.0529 6 C5 -0.8060 2.2170 -0.2410 C.ar 1 UNK -0.0217 7 C6 -0.0130 2.4480 0.8830 C.ar 1 UNK -0.0529 8 C7 1.3500 2.1540 0.8480 C.ar 1 UNK -0.0199 9 O -2.9820 1.3890 0.2460 O.3 1 UNK -0.3784 10 O1 3.2500 1.3400 -0.3470 O.3 1 UNK -0.5068 11 H -4.8871 0.7632 0.6398 H 1 UNK 0.0524 12 H1 -4.7318 1.9010 -0.6771 H 1 UNK 0.0524 13 H2 -4.5704 2.4486 0.9743 H 1 UNK 0.0524 14 H3 -2.5959 2.7992 -1.1839 H 1 UNK 0.0610 15 H4 -2.4348 3.3472 0.4673 H 1 UNK 0.0610 16 H5 1.5510 1.0083 -2.2929 H 1 UNK 0.0654 17 H6 -0.8229 1.5192 -2.2313 H 1 UNK 0.0622 18 H7 -0.4350 2.8366 1.7409 H 1 UNK 0.0622 19 H8 1.9387 2.3243 1.6783 H 1 UNK 0.0654 20 H9 3.6326 0.9870 -1.1261 H 1 UNK 0.2921 @BOND 1 4 5 ar 2 4 3 ar 3 5 6 ar 4 10 3 1 5 3 8 ar 6 6 2 1 7 6 7 ar 8 2 9 1 9 9 1 1 10 8 7 ar 11 1 11 1 12 1 12 1 13 1 13 1 14 2 14 1 15 2 15 1 16 4 16 1 17 5 17 1 18 7 18 1 19 8 19 1 20 10 20 1 @MOLECULE FDBF01391 22 22 0 0 0 SMALL GASTEIGER @ATOM 1 O -2.9820 1.3890 0.2460 O.3 1 UNK -0.3755 2 C -2.2630 2.5310 -0.2030 C.3 1 UNK 0.0727 3 C1 1.9120 1.6300 -0.3120 C.ar 1 UNK -0.0617 4 C2 1.1270 1.3970 -1.4360 C.ar 1 UNK -0.0614 5 C3 -0.2360 1.6910 -1.4000 C.ar 1 UNK -0.0564 6 C4 -0.8060 2.2170 -0.2410 C.ar 1 UNK -0.0219 7 C5 -0.0130 2.4480 0.8830 C.ar 1 UNK -0.0564 8 C6 1.3500 2.1540 0.8480 C.ar 1 UNK -0.0614 9 C7 -5.0910 0.3840 0.7610 C.3 1 UNK -0.0416 10 C8 -4.3790 1.6410 0.2990 C.3 1 UNK 0.0453 11 H -2.5959 2.7992 -1.1839 H 1 UNK 0.0610 12 H1 -2.4348 3.3472 0.4673 H 1 UNK 0.0610 13 H2 2.9204 1.4123 -0.3385 H 1 UNK 0.0618 14 H3 1.5510 1.0083 -2.2929 H 1 UNK 0.0618 15 H4 -0.8229 1.5192 -2.2313 H 1 UNK 0.0621 16 H5 -0.4350 2.8366 1.7409 H 1 UNK 0.0621 17 H6 1.9387 2.3243 1.6783 H 1 UNK 0.0618 18 H7 -6.1445 0.5660 0.8035 H 1 UNK 0.0252 19 H8 -4.7369 0.1103 1.7329 H 1 UNK 0.0252 20 H9 -4.8939 -0.4110 0.0726 H 1 UNK 0.0252 21 H10 -4.7310 1.9157 -0.6734 H 1 UNK 0.0557 22 H11 -4.5763 2.4399 0.9829 H 1 UNK 0.0557 @BOND 1 4 5 ar 2 4 3 ar 3 5 6 ar 4 3 8 ar 5 6 2 1 6 6 7 ar 7 2 1 1 8 1 10 1 9 10 9 1 10 8 7 ar 11 2 11 1 12 2 12 1 13 3 13 1 14 4 14 1 15 5 15 1 16 7 16 1 17 8 17 1 18 9 18 1 19 9 19 1 20 9 20 1 21 10 21 1 22 10 22 1 @MOLECULE FDBF01392 19 18 0 0 0 SMALL GASTEIGER @ATOM 1 O -2.9820 1.3890 0.2460 O.3 1 UNK -0.3927 2 C -5.0910 0.3840 0.7610 C.3 1 UNK 0.0711 3 O1 -4.8400 -0.6610 -0.1720 O.3 1 UNK -0.3748 4 C1 -4.3790 1.6410 0.2990 C.3 1 UNK 0.0676 5 C2 -5.4850 -1.8670 0.2110 C.3 1 UNK 0.0532 6 C3 -5.1290 -2.9630 -0.7830 C.3 1 UNK -0.0390 7 C4 -6.9860 -1.6310 0.2820 C.3 1 UNK -0.0390 8 H -2.5200 2.1893 -0.0490 H 1 UNK 0.2095 9 H1 -4.7258 0.0990 1.7255 H 1 UNK 0.0583 10 H2 -6.1433 0.5673 0.8236 H 1 UNK 0.0583 11 H3 -4.7310 1.9157 -0.6734 H 1 UNK 0.0580 12 H4 -4.5763 2.4399 0.9829 H 1 UNK 0.0580 13 H5 -5.1549 -2.1809 1.1792 H 1 UNK 0.0590 14 H6 -5.4489 -2.6740 -1.7623 H 1 UNK 0.0254 15 H7 -5.6182 -3.8722 -0.5018 H 1 UNK 0.0254 16 H8 -4.0696 -3.1135 -0.7838 H 1 UNK 0.0254 17 H9 -7.3431 -1.3152 -0.6759 H 1 UNK 0.0254 18 H10 -7.1939 -0.8728 1.0078 H 1 UNK 0.0254 19 H11 -7.4769 -2.5390 0.5640 H 1 UNK 0.0254 @BOND 1 6 5 1 2 3 5 1 3 3 2 1 4 5 7 1 5 1 4 1 6 4 2 1 7 1 8 1 8 2 9 1 9 2 10 1 10 4 11 1 11 4 12 1 12 5 13 1 13 6 14 1 14 6 15 1 15 6 16 1 16 7 17 1 17 7 18 1 18 7 19 1 @MOLECULE FDBF01393 20 20 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.2630 2.5310 -0.2030 C.3 1 UNK 0.0692 2 C1 1.9120 1.6300 -0.3120 C.ar 1 UNK 0.1201 3 C2 1.1270 1.3970 -1.4360 C.ar 1 UNK -0.0196 4 C3 -0.2360 1.6910 -1.4000 C.ar 1 UNK -0.0529 5 C4 -0.8060 2.2170 -0.2410 C.ar 1 UNK -0.0220 6 C5 -0.0130 2.4480 0.8830 C.ar 1 UNK -0.0529 7 C6 1.3500 2.1540 0.8480 C.ar 1 UNK -0.0196 8 C7 3.8550 0.9620 0.8850 C.3 1 UNK 0.0788 9 O -2.9820 1.3890 0.2460 O.3 1 UNK -0.3904 10 O1 3.2500 1.3400 -0.3470 O.3 1 UNK -0.4951 11 H -2.5959 2.7992 -1.1839 H 1 UNK 0.0607 12 H1 -2.4348 3.3472 0.4673 H 1 UNK 0.0607 13 H2 1.5510 1.0083 -2.2929 H 1 UNK 0.0654 14 H3 -0.8229 1.5192 -2.2313 H 1 UNK 0.0622 15 H4 -0.4350 2.8366 1.7409 H 1 UNK 0.0622 16 H5 1.9387 2.3243 1.6783 H 1 UNK 0.0654 17 H6 4.8942 0.7629 0.7257 H 1 UNK 0.0660 18 H7 3.3769 0.0821 1.2619 H 1 UNK 0.0660 19 H8 3.7486 1.7569 1.5933 H 1 UNK 0.0660 20 H9 -2.8261 0.6492 -0.3617 H 1 UNK 0.2098 @BOND 1 3 4 ar 2 3 2 ar 3 4 5 ar 4 10 2 1 5 10 8 1 6 2 7 ar 7 5 1 1 8 5 6 ar 9 1 9 1 10 7 6 ar 11 1 11 1 12 1 12 1 13 3 13 1 14 4 14 1 15 6 15 1 16 7 16 1 17 8 17 1 18 8 18 1 19 8 19 1 20 9 20 1 @MOLECULE FDBF01394 23 23 0 0 0 SMALL GASTEIGER @ATOM 1 O -2.9820 1.3890 0.2460 O.3 1 UNK -0.3755 2 C -2.2630 2.5310 -0.2030 C.3 1 UNK 0.0727 3 C1 1.9120 1.6300 -0.3120 C.ar 1 UNK 0.1169 4 C2 1.1270 1.3970 -1.4360 C.ar 1 UNK -0.0199 5 C3 -0.2360 1.6910 -1.4000 C.ar 1 UNK -0.0529 6 C4 -0.8060 2.2170 -0.2410 C.ar 1 UNK -0.0217 7 C5 -0.0130 2.4480 0.8830 C.ar 1 UNK -0.0529 8 C6 1.3500 2.1540 0.8480 C.ar 1 UNK -0.0199 9 C7 -5.0910 0.3840 0.7610 C.3 1 UNK -0.0416 10 C8 -4.3790 1.6410 0.2990 C.3 1 UNK 0.0453 11 O1 3.2500 1.3400 -0.3470 O.3 1 UNK -0.5068 12 H -2.5959 2.7992 -1.1839 H 1 UNK 0.0610 13 H1 -2.4348 3.3472 0.4673 H 1 UNK 0.0610 14 H2 1.5510 1.0083 -2.2929 H 1 UNK 0.0654 15 H3 -0.8229 1.5192 -2.2313 H 1 UNK 0.0622 16 H4 -0.4350 2.8366 1.7409 H 1 UNK 0.0622 17 H5 1.9387 2.3243 1.6783 H 1 UNK 0.0654 18 H6 -6.1445 0.5660 0.8035 H 1 UNK 0.0252 19 H7 -4.7369 0.1103 1.7329 H 1 UNK 0.0252 20 H8 -4.8939 -0.4110 0.0726 H 1 UNK 0.0252 21 H9 -4.7310 1.9157 -0.6734 H 1 UNK 0.0557 22 H10 -4.5763 2.4399 0.9829 H 1 UNK 0.0557 23 H11 3.6326 0.9870 -1.1261 H 1 UNK 0.2921 @BOND 1 4 5 ar 2 4 3 ar 3 5 6 ar 4 11 3 1 5 3 8 ar 6 6 2 1 7 6 7 ar 8 2 1 1 9 1 10 1 10 10 9 1 11 8 7 ar 12 2 12 1 13 2 13 1 14 4 14 1 15 5 15 1 16 7 16 1 17 8 17 1 18 9 18 1 19 9 19 1 20 9 20 1 21 10 21 1 22 10 22 1 23 11 23 1 @MOLECULE FDBF01395 23 23 0 0 0 SMALL GASTEIGER @ATOM 1 C -4.3790 1.6410 0.2990 C.3 1 UNK 0.0369 2 C1 -2.2630 2.5310 -0.2030 C.3 1 UNK 0.0723 3 C2 1.9120 1.6300 -0.3120 C.ar 1 UNK 0.1201 4 C3 1.1270 1.3970 -1.4360 C.ar 1 UNK -0.0196 5 C4 -0.2360 1.6910 -1.4000 C.ar 1 UNK -0.0529 6 C5 -0.8060 2.2170 -0.2410 C.ar 1 UNK -0.0217 7 C6 -0.0130 2.4480 0.8830 C.ar 1 UNK -0.0529 8 C7 1.3500 2.1540 0.8480 C.ar 1 UNK -0.0196 9 C8 3.8550 0.9620 0.8850 C.3 1 UNK 0.0788 10 O -2.9820 1.3890 0.2460 O.3 1 UNK -0.3784 11 O1 3.2500 1.3400 -0.3470 O.3 1 UNK -0.4951 12 H -4.8871 0.7632 0.6398 H 1 UNK 0.0524 13 H1 -4.7318 1.9010 -0.6771 H 1 UNK 0.0524 14 H2 -4.5704 2.4486 0.9743 H 1 UNK 0.0524 15 H3 -2.5959 2.7992 -1.1839 H 1 UNK 0.0610 16 H4 -2.4348 3.3472 0.4673 H 1 UNK 0.0610 17 H5 1.5510 1.0083 -2.2929 H 1 UNK 0.0654 18 H6 -0.8229 1.5192 -2.2313 H 1 UNK 0.0622 19 H7 -0.4350 2.8366 1.7409 H 1 UNK 0.0622 20 H8 1.9387 2.3243 1.6783 H 1 UNK 0.0654 21 H9 4.8942 0.7629 0.7257 H 1 UNK 0.0660 22 H10 3.3769 0.0821 1.2619 H 1 UNK 0.0660 23 H11 3.7486 1.7569 1.5933 H 1 UNK 0.0660 @BOND 1 4 5 ar 2 4 3 ar 3 5 6 ar 4 11 3 1 5 11 9 1 6 3 8 ar 7 6 2 1 8 6 7 ar 9 2 10 1 10 10 1 1 11 8 7 ar 12 1 12 1 13 1 13 1 14 1 14 1 15 2 15 1 16 2 16 1 17 4 17 1 18 5 18 1 19 7 19 1 20 8 20 1 21 9 21 1 22 9 22 1 23 9 23 1 @MOLECULE FDBF01396 15 15 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.8720 -0.8690 0.4170 C.ar 1 UNK -0.0184 2 C1 1.4980 -0.6770 0.2740 C.ar 1 UNK -0.0376 3 C2 0.6990 -1.6890 -0.2660 C.ar 1 UNK 0.0248 4 C3 1.2850 -2.8940 -0.6610 C.ar 1 UNK -0.0376 5 C4 2.6590 -3.0870 -0.5180 C.ar 1 UNK -0.0184 6 C5 3.4530 -2.0740 0.0210 C.ar 1 UNK 0.1170 7 O 4.7940 -2.2770 0.1510 O.3 1 UNK -0.5068 8 N -0.6860 -1.4970 -0.4060 N.pl3 1 UNK -0.3580 9 H 3.4589 -0.1197 0.8158 H 1 UNK 0.0655 10 H1 1.0699 0.2149 0.5677 H 1 UNK 0.0637 11 H2 0.6992 -3.6441 -1.0600 H 1 UNK 0.0637 12 H3 3.0882 -3.9787 -0.8107 H 1 UNK 0.0655 13 H4 5.1730 -3.0905 -0.1184 H 1 UNK 0.2921 14 H5 -1.2460 -2.2116 -0.7867 H 1 UNK 0.1423 15 H6 -1.0963 -0.6479 -0.1234 H 1 UNK 0.1423 @BOND 1 4 5 ar 2 4 3 ar 3 5 6 ar 4 8 3 1 5 3 2 ar 6 6 7 1 7 6 1 ar 8 2 1 ar 9 1 9 1 10 2 10 1 11 4 11 1 12 5 12 1 13 7 13 1 14 8 14 1 15 8 15 1 @MOLECULE FDBF01397 18 18 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.8720 -0.8690 0.4170 C.ar 1 UNK -0.0073 2 C1 1.4980 -0.6770 0.2740 C.ar 1 UNK -0.0347 3 C2 0.6990 -1.6890 -0.2660 C.ar 1 UNK 0.0250 4 C3 1.2850 -2.8940 -0.6610 C.ar 1 UNK -0.0376 5 C4 2.6590 -3.0870 -0.5180 C.ar 1 UNK -0.0182 6 C5 3.4530 -2.0740 0.0210 C.ar 1 UNK 0.1199 7 O 4.7940 -2.2770 0.1510 O.3 1 UNK -0.5065 8 N -0.6860 -1.4970 -0.4060 N.pl3 1 UNK -0.3579 9 C6 3.7060 0.2260 0.9950 C.3 1 UNK -0.0362 10 H 1.0699 0.2149 0.5677 H 1 UNK 0.0640 11 H1 0.6992 -3.6441 -1.0600 H 1 UNK 0.0637 12 H2 3.0882 -3.9787 -0.8107 H 1 UNK 0.0655 13 H3 5.1730 -3.0905 -0.1184 H 1 UNK 0.2921 14 H4 -1.2460 -2.2116 -0.7867 H 1 UNK 0.1423 15 H5 -1.0963 -0.6479 -0.1234 H 1 UNK 0.1423 16 H6 4.7287 -0.0865 1.0327 H 1 UNK 0.0279 17 H7 3.3648 0.4500 1.9841 H 1 UNK 0.0279 18 H8 3.6223 1.0993 0.3825 H 1 UNK 0.0279 @BOND 1 4 5 ar 2 4 3 ar 3 5 6 ar 4 8 3 1 5 3 2 ar 6 6 7 1 7 6 1 ar 8 2 1 ar 9 1 9 1 10 2 10 1 11 4 11 1 12 5 12 1 13 7 13 1 14 8 14 1 15 8 15 1 16 9 16 1 17 9 17 1 18 9 18 1 @MOLECULE FDBF01399 25 25 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.8720 -0.8690 0.4170 C.ar 1 UNK 0.0383 2 C1 1.4980 -0.6770 0.2740 C.ar 1 UNK -0.0500 3 C2 0.6990 -1.6890 -0.2660 C.ar 1 UNK -0.0611 4 C3 1.2850 -2.8940 -0.6610 C.ar 1 UNK -0.0583 5 C4 2.6590 -3.0870 -0.5180 C.ar 1 UNK -0.0197 6 C5 3.4530 -2.0740 0.0210 C.ar 1 UNK 0.1251 7 O 4.7940 -2.2770 0.1510 O.3 1 UNK -0.5063 8 C6 3.5940 1.5320 -1.0180 C.3 1 UNK -0.0363 9 C7 3.2570 2.8840 -1.6260 C.3 1 UNK -0.0245 10 N 3.3770 1.5340 0.4270 N.4 1 UNK 0.2302 11 C8 3.7060 0.2260 0.9950 C.3 1 UNK -0.0042 12 H 1.0699 0.2149 0.5677 H 1 UNK 0.0623 13 H1 -0.3176 -1.5468 -0.3722 H 1 UNK 0.0618 14 H2 0.6992 -3.6441 -1.0600 H 1 UNK 0.0619 15 H3 3.0882 -3.9787 -0.8107 H 1 UNK 0.0654 16 H4 5.1730 -3.0905 -0.1184 H 1 UNK 0.2921 17 H5 4.6209 1.3062 -1.2165 H 1 UNK 0.0811 18 H6 2.9543 0.7945 -1.4558 H 1 UNK 0.0811 19 H7 3.8885 3.6346 -1.1987 H 1 UNK 0.0281 20 H8 2.2335 3.1212 -1.4231 H 1 UNK 0.0281 21 H9 3.4117 2.8478 -2.6841 H 1 UNK 0.0281 22 H10 2.3983 1.7472 0.6194 H 1 UNK 0.2017 23 H11 3.9797 2.2394 0.8507 H 1 UNK 0.2017 24 H12 4.7362 0.0145 0.7977 H 1 UNK 0.0868 25 H13 3.5096 0.2669 2.0460 H 1 UNK 0.0868 @BOND 1 9 8 1 2 8 10 1 3 4 5 ar 4 4 3 ar 5 5 6 ar 6 3 2 ar 7 6 7 1 8 6 1 ar 9 2 1 ar 10 1 11 1 11 10 11 1 12 2 12 1 13 3 13 1 14 4 14 1 15 5 15 1 16 7 16 1 17 8 17 1 18 8 18 1 19 9 19 1 20 9 20 1 21 9 21 1 22 10 22 1 23 10 23 1 24 11 24 1 25 11 25 1 @MOLECULE FDBF01400 16 16 0 0 0 SMALL GASTEIGER @ATOM 1 O -4.7710 -0.3900 0.2910 O.3 1 UNK -0.4478 2 C -4.2770 -1.6020 -0.3130 C.3 1 UNK 0.1113 3 C1 -2.7730 -1.4550 -0.3480 C.3 1 UNK 0.0683 4 N -2.6170 -0.0560 -0.1590 N.am 1 UNK -0.1994 5 C2 -3.7700 0.5510 0.2680 C.2 1 UNK 0.4169 6 O1 -3.9320 1.7180 0.5960 O.2 1 UNK -0.2249 7 N1 -1.4480 0.5910 -0.2500 N.3 1 UNK -0.2383 8 C3 -0.4180 -0.1690 -0.0620 C.3 1 UNK 0.0024 9 H -4.5556 -2.4522 0.2738 H 1 UNK 0.0714 10 H1 -4.6832 -1.7507 -1.2917 H 1 UNK 0.0714 11 H2 -2.3721 -1.7687 -1.2891 H 1 UNK 0.0515 12 H3 -2.2608 -2.0515 0.3778 H 1 UNK 0.0515 13 H4 -1.4342 1.3316 0.4512 H 1 UNK 0.1442 14 H5 -0.4158 -0.9533 -0.7899 H 1 UNK 0.0405 15 H6 -0.4622 -0.5933 0.9193 H 1 UNK 0.0405 16 H7 0.4758 0.4110 -0.1599 H 1 UNK 0.0405 @BOND 1 3 2 1 2 3 4 1 3 2 1 1 4 7 4 1 5 7 8 1 6 4 5 am 7 5 1 1 8 5 6 2 9 2 9 1 10 2 10 1 11 3 11 1 12 3 12 1 13 7 13 1 14 8 14 1 15 8 15 1 16 8 16 1 @MOLECULE FDBF01401 19 19 0 0 0 SMALL GASTEIGER @ATOM 1 C 12.2760 -8.6900 0.1480 C.3 1 UNK 0.0354 2 C1 12.3950 -10.1220 0.6980 C.3 1 UNK -0.0419 3 C2 13.1140 -10.9380 -0.3930 C.3 1 UNK -0.0523 4 C3 13.0320 -10.1240 -1.7000 C.3 1 UNK -0.0523 5 C4 12.2480 -8.8360 -1.3850 C.3 1 UNK -0.0419 6 C5 13.4880 -7.8920 0.5530 C.2 1 UNK 0.2136 7 N 14.6850 -8.3970 0.1930 N.am 1 UNK -0.3291 8 O 13.3630 -6.8480 1.1740 O.2 1 UNK -0.2757 9 H 11.4059 -8.1904 0.5198 H 1 UNK 0.0394 10 H1 12.9663 -10.1264 1.6027 H 1 UNK 0.0272 11 H2 11.4347 -10.5347 0.9270 H 1 UNK 0.0272 12 H3 14.1372 -11.0923 -0.1208 H 1 UNK 0.0265 13 H4 12.6557 -11.8973 -0.5137 H 1 UNK 0.0265 14 H5 14.0159 -9.8800 -2.0424 H 1 UNK 0.0265 15 H6 12.5451 -10.6871 -2.4686 H 1 UNK 0.0265 16 H7 11.2395 -8.9196 -1.7327 H 1 UNK 0.0272 17 H8 12.6795 -7.9848 -1.8690 H 1 UNK 0.0272 18 H9 14.7317 -9.2434 -0.3076 H 1 UNK 0.1449 19 H10 15.5124 -7.9194 0.4307 H 1 UNK 0.1449 @BOND 1 4 5 1 2 4 3 1 3 5 1 1 4 3 2 1 5 1 6 1 6 1 2 1 7 7 6 am 8 6 8 2 9 1 9 1 10 2 10 1 11 2 11 1 12 3 12 1 13 3 13 1 14 4 14 1 15 4 15 1 16 5 16 1 17 5 17 1 18 7 18 1 19 7 19 1 @MOLECULE FDBF01402 18 18 0 0 0 SMALL GASTEIGER @ATOM 1 C 10.9800 -8.0140 0.6480 C.3 1 UNK -0.0624 2 C1 12.2760 -8.6900 0.1480 C.3 1 UNK -0.0439 3 C2 12.3950 -10.1220 0.6980 C.3 1 UNK -0.0505 4 C3 13.1140 -10.9380 -0.3930 C.3 1 UNK -0.0528 5 C4 13.0320 -10.1240 -1.7000 C.3 1 UNK -0.0528 6 C5 12.2480 -8.8360 -1.3850 C.3 1 UNK -0.0505 7 H 10.9202 -7.0214 0.2529 H 1 UNK 0.0232 8 H1 10.9890 -7.9724 1.7172 H 1 UNK 0.0232 9 H2 10.1332 -8.5800 0.3203 H 1 UNK 0.0232 10 H3 13.0893 -8.0768 0.4757 H 1 UNK 0.0298 11 H4 12.9663 -10.1264 1.6027 H 1 UNK 0.0268 12 H5 11.4347 -10.5347 0.9270 H 1 UNK 0.0268 13 H6 14.1372 -11.0923 -0.1208 H 1 UNK 0.0265 14 H7 12.6557 -11.8973 -0.5137 H 1 UNK 0.0265 15 H8 14.0159 -9.8800 -2.0424 H 1 UNK 0.0265 16 H9 12.5451 -10.6871 -2.4686 H 1 UNK 0.0265 17 H10 11.2395 -8.9196 -1.7327 H 1 UNK 0.0268 18 H11 12.6795 -7.9848 -1.8690 H 1 UNK 0.0268 @BOND 1 5 6 1 2 5 4 1 3 6 2 1 4 4 3 1 5 2 1 1 6 2 3 1 7 1 7 1 8 1 8 1 9 1 9 1 10 2 10 1 11 3 11 1 12 3 12 1 13 4 13 1 14 4 14 1 15 5 15 1 16 5 16 1 17 6 17 1 18 6 18 1 @MOLECULE FDBF01403 23 24 0 0 0 SMALL GASTEIGER @ATOM 1 C 9.7210 -8.7410 0.1290 C.3 1 UNK 0.0336 2 C1 8.5170 -7.8380 0.1440 C.2 1 UNK 0.3092 3 O 7.4230 -8.3690 -0.4130 O.3 1 UNK -0.4260 4 O1 8.5550 -6.7190 0.6340 O.2 1 UNK -0.2507 5 C2 6.2470 -7.6170 -0.4430 C.ar 1 UNK 0.1319 6 C3 6.2790 -6.2500 -0.7510 C.ar 1 UNK -0.0187 7 C4 5.1080 -5.4860 -0.7820 C.ar 1 UNK -0.0509 8 C5 3.9000 -6.1270 -0.5030 C.ar 1 UNK -0.0216 9 C6 3.8610 -7.4820 -0.2050 C.ar 1 UNK -0.0330 10 C7 5.0280 -8.2470 -0.1710 C.ar 1 UNK -0.0152 11 C8 2.4460 -7.9670 0.0620 C.3 1 UNK -0.0085 12 C9 1.5890 -6.6870 -0.1170 C.2 1 UNK -0.0791 13 C10 2.5170 -5.4990 -0.4800 C.2 1 UNK -0.0579 14 H 9.4670 -9.6662 -0.3447 H 1 UNK 0.0342 15 H1 10.0378 -8.9297 1.1334 H 1 UNK 0.0342 16 H2 10.5141 -8.2690 -0.4124 H 1 UNK 0.0342 17 H3 7.1836 -5.7988 -0.9588 H 1 UNK 0.0654 18 H4 5.1363 -4.4787 -1.0045 H 1 UNK 0.0625 19 H5 4.9923 -9.2545 0.0498 H 1 UNK 0.0657 20 H6 2.3546 -8.3534 1.0556 H 1 UNK 0.0356 21 H7 2.1477 -8.7641 -0.5865 H 1 UNK 0.0356 22 H8 0.5638 -6.6342 -0.0113 H 1 UNK 0.0575 23 H9 2.2573 -4.5170 -0.6623 H 1 UNK 0.0621 @BOND 1 7 6 ar 2 7 8 ar 3 6 5 ar 4 8 13 1 5 8 9 ar 6 13 12 2 7 5 3 1 8 5 10 ar 9 3 2 1 10 9 10 ar 11 9 11 1 12 12 11 1 13 1 2 1 14 2 4 2 15 1 14 1 16 1 15 1 17 1 16 1 18 6 17 1 19 7 18 1 20 10 19 1 21 11 20 1 22 11 21 1 23 12 22 1 24 13 23 1 @MOLECULE FDBF01404 23 23 0 0 0 SMALL GASTEIGER @ATOM 1 C 10.9800 -8.0140 0.6480 C.3 1 UNK -0.0451 2 C1 9.7210 -8.7410 0.1290 C.3 1 UNK -0.0130 3 C2 8.5170 -7.8380 0.1440 C.2 1 UNK 0.0418 4 O 7.4230 -8.3690 -0.4130 O.co2 1 UNK -0.5498 5 O1 8.5550 -6.7190 0.6340 O.co2 1 UNK -0.5498 6 C3 12.2760 -8.6900 0.1480 C.3 1 UNK -0.0407 7 C4 12.3950 -10.1220 0.6980 C.3 1 UNK -0.0502 8 C5 13.1140 -10.9380 -0.3930 C.3 1 UNK -0.0528 9 C6 13.0320 -10.1240 -1.7000 C.3 1 UNK -0.0528 10 C7 12.2480 -8.8360 -1.3850 C.3 1 UNK -0.0502 11 H 10.9722 -8.0276 1.7179 H 1 UNK 0.0271 12 H1 10.9626 -7.0103 0.2775 H 1 UNK 0.0271 13 H2 9.8974 -9.0686 -0.8742 H 1 UNK 0.0325 14 H3 9.5246 -9.5730 0.7724 H 1 UNK 0.0325 15 H4 13.0893 -8.0768 0.4757 H 1 UNK 0.0301 16 H5 12.9663 -10.1264 1.6027 H 1 UNK 0.0268 17 H6 11.4347 -10.5347 0.9270 H 1 UNK 0.0268 18 H7 14.1372 -11.0923 -0.1208 H 1 UNK 0.0265 19 H8 12.6557 -11.8973 -0.5137 H 1 UNK 0.0265 20 H9 14.0159 -9.8800 -2.0424 H 1 UNK 0.0265 21 H10 12.5451 -10.6871 -2.4686 H 1 UNK 0.0265 22 H11 11.2395 -8.9196 -1.7327 H 1 UNK 0.0268 23 H12 12.6795 -7.9848 -1.8690 H 1 UNK 0.0268 @BOND 1 9 10 1 2 9 8 1 3 10 6 1 4 4 3 ar 5 8 7 1 6 2 3 1 7 2 1 1 8 3 5 ar 9 6 1 1 10 6 7 1 11 1 11 1 12 1 12 1 13 2 13 1 14 2 14 1 15 6 15 1 16 7 16 1 17 7 17 1 18 8 18 1 19 8 19 1 20 9 20 1 21 9 21 1 22 10 22 1 23 10 23 1 @MOLECULE FDBF01405 26 27 0 0 0 SMALL GASTEIGER @ATOM 1 C 10.9800 -8.0140 0.6480 C.3 1 UNK -0.0552 2 C1 9.7210 -8.7410 0.1290 C.3 1 UNK 0.0425 3 C2 8.5170 -7.8380 0.1440 C.2 1 UNK 0.3121 4 O 7.4230 -8.3690 -0.4130 O.3 1 UNK -0.4258 5 O1 8.5550 -6.7190 0.6340 O.2 1 UNK -0.2504 6 C3 6.2470 -7.6170 -0.4430 C.ar 1 UNK 0.1319 7 C4 6.2790 -6.2500 -0.7510 C.ar 1 UNK -0.0187 8 C5 5.1080 -5.4860 -0.7820 C.ar 1 UNK -0.0509 9 C6 3.9000 -6.1270 -0.5030 C.ar 1 UNK -0.0216 10 C7 3.8610 -7.4820 -0.2050 C.ar 1 UNK -0.0330 11 C8 5.0280 -8.2470 -0.1710 C.ar 1 UNK -0.0152 12 C9 2.4460 -7.9670 0.0620 C.3 1 UNK -0.0085 13 C10 1.5890 -6.6870 -0.1170 C.2 1 UNK -0.0791 14 C11 2.5170 -5.4990 -0.4800 C.2 1 UNK -0.0579 15 H 11.8141 -8.6837 0.6235 H 1 UNK 0.0235 16 H1 10.8143 -7.6874 1.6534 H 1 UNK 0.0235 17 H2 11.1843 -7.1670 0.0269 H 1 UNK 0.0235 18 H3 9.8974 -9.0686 -0.8742 H 1 UNK 0.0375 19 H4 9.5246 -9.5730 0.7724 H 1 UNK 0.0375 20 H5 7.1836 -5.7988 -0.9588 H 1 UNK 0.0654 21 H6 5.1363 -4.4787 -1.0045 H 1 UNK 0.0625 22 H7 4.9923 -9.2545 0.0498 H 1 UNK 0.0657 23 H8 2.3546 -8.3534 1.0556 H 1 UNK 0.0356 24 H9 2.1477 -8.7641 -0.5865 H 1 UNK 0.0356 25 H10 0.5638 -6.6342 -0.0113 H 1 UNK 0.0575 26 H11 2.2573 -4.5170 -0.6623 H 1 UNK 0.0621 @BOND 1 8 7 ar 2 8 9 ar 3 7 6 ar 4 9 14 1 5 9 10 ar 6 14 13 2 7 6 4 1 8 6 11 ar 9 4 3 1 10 10 11 ar 11 10 12 1 12 13 12 1 13 2 3 1 14 2 1 1 15 3 5 2 16 1 15 1 17 1 16 1 18 1 17 1 19 2 18 1 20 2 19 1 21 7 20 1 22 8 21 1 23 11 22 1 24 12 23 1 25 12 24 1 26 13 25 1 27 14 26 1 @MOLECULE FDBF01406 22 22 0 0 0 SMALL GASTEIGER @ATOM 1 C 10.9800 -8.0140 0.6480 C.3 1 UNK -0.0512 2 C1 12.2760 -8.6900 0.1480 C.3 1 UNK 0.0440 3 C2 12.3950 -10.1220 0.6980 C.3 1 UNK -0.0393 4 C3 13.1140 -10.9380 -0.3930 C.3 1 UNK -0.0521 5 C4 13.0320 -10.1240 -1.7000 C.3 1 UNK -0.0521 6 C5 12.2480 -8.8360 -1.3850 C.3 1 UNK -0.0393 7 C6 13.4880 -7.8920 0.5530 C.2 1 UNK 0.2164 8 N 14.6850 -8.3970 0.1930 N.am 1 UNK -0.3289 9 O 13.3630 -6.8480 1.1740 O.2 1 UNK -0.2754 10 H 10.9202 -7.0214 0.2529 H 1 UNK 0.0240 11 H1 10.9890 -7.9724 1.7172 H 1 UNK 0.0240 12 H2 10.1332 -8.5800 0.3203 H 1 UNK 0.0240 13 H3 12.9663 -10.1264 1.6027 H 1 UNK 0.0275 14 H4 11.4347 -10.5347 0.9270 H 1 UNK 0.0275 15 H5 14.1372 -11.0923 -0.1208 H 1 UNK 0.0266 16 H6 12.6557 -11.8973 -0.5137 H 1 UNK 0.0266 17 H7 14.0159 -9.8800 -2.0424 H 1 UNK 0.0266 18 H8 12.5451 -10.6871 -2.4686 H 1 UNK 0.0266 19 H9 11.2395 -8.9196 -1.7327 H 1 UNK 0.0275 20 H10 12.6795 -7.9848 -1.8690 H 1 UNK 0.0275 21 H11 14.7317 -9.2434 -0.3076 H 1 UNK 0.1449 22 H12 15.5124 -7.9194 0.4307 H 1 UNK 0.1449 @BOND 1 5 6 1 2 5 4 1 3 6 2 1 4 4 3 1 5 2 7 1 6 2 1 1 7 2 3 1 8 8 7 am 9 7 9 2 10 1 10 1 11 1 11 1 12 1 12 1 13 3 13 1 14 3 14 1 15 4 15 1 16 4 16 1 17 5 17 1 18 5 18 1 19 6 19 1 20 6 20 1 21 8 21 1 22 8 22 1 @MOLECULE FDBF01407 26 26 0 0 0 SMALL GASTEIGER @ATOM 1 C 10.9800 -8.0140 0.6480 C.3 1 UNK -0.0425 2 C1 9.7210 -8.7410 0.1290 C.3 1 UNK -0.0040 3 C2 8.5170 -7.8380 0.1440 C.2 1 UNK 0.0446 4 O 7.4230 -8.3690 -0.4130 O.co2 1 UNK -0.5495 5 O1 8.5550 -6.7190 0.6340 O.co2 1 UNK -0.5495 6 C3 12.2760 -8.6900 0.1480 C.3 1 UNK -0.0405 7 C4 12.3950 -10.1220 0.6980 C.3 1 UNK -0.0502 8 C5 13.1140 -10.9380 -0.3930 C.3 1 UNK -0.0528 9 C6 13.0320 -10.1240 -1.7000 C.3 1 UNK -0.0528 10 C7 12.2480 -8.8360 -1.3850 C.3 1 UNK -0.0502 11 C8 9.4380 -9.9870 0.9910 C.3 1 UNK -0.0573 12 H 10.9722 -8.0276 1.7179 H 1 UNK 0.0274 13 H1 10.9626 -7.0103 0.2775 H 1 UNK 0.0274 14 H2 9.9087 -9.0343 -0.8827 H 1 UNK 0.0358 15 H3 13.0893 -8.0768 0.4757 H 1 UNK 0.0301 16 H4 12.9663 -10.1264 1.6027 H 1 UNK 0.0268 17 H5 11.4347 -10.5347 0.9270 H 1 UNK 0.0268 18 H6 14.1372 -11.0923 -0.1208 H 1 UNK 0.0265 19 H7 12.6557 -11.8973 -0.5137 H 1 UNK 0.0265 20 H8 14.0159 -9.8800 -2.0424 H 1 UNK 0.0265 21 H9 12.5451 -10.6871 -2.4686 H 1 UNK 0.0265 22 H10 11.2395 -8.9196 -1.7327 H 1 UNK 0.0268 23 H11 12.6795 -7.9848 -1.8690 H 1 UNK 0.0268 24 H12 9.2512 -9.6871 2.0010 H 1 UNK 0.0236 25 H13 10.2855 -10.6396 0.9637 H 1 UNK 0.0236 26 H14 8.5808 -10.4993 0.6067 H 1 UNK 0.0236 @BOND 1 9 10 1 2 9 8 1 3 10 6 1 4 4 3 ar 5 8 7 1 6 2 3 1 7 2 1 1 8 2 11 1 9 3 5 ar 10 6 1 1 11 6 7 1 12 1 12 1 13 1 13 1 14 2 14 1 15 6 15 1 16 7 16 1 17 7 17 1 18 8 18 1 19 8 19 1 20 9 20 1 21 9 21 1 22 10 22 1 23 10 23 1 24 11 24 1 25 11 25 1 26 11 26 1 @MOLECULE FDBF01408 14 13 0 0 0 SMALL GASTEIGER @ATOM 1 C 10.9800 -8.0140 0.6480 C.3 1 UNK -0.0552 2 C1 9.7210 -8.7410 0.1290 C.3 1 UNK 0.0189 3 C2 8.5170 -7.8380 0.1440 C.2 1 UNK 0.0467 4 O 7.4230 -8.3690 -0.4130 O.co2 1 UNK -0.5495 5 O1 8.5550 -6.7190 0.6340 O.co2 1 UNK -0.5495 6 O2 8.3640 -10.7260 0.4040 O.3 1 UNK -0.3944 7 C3 9.4380 -9.9870 0.9910 C.3 1 UNK 0.0518 8 H 11.1682 -7.1512 0.0438 H 1 UNK 0.0237 9 H1 11.8199 -8.6750 0.5973 H 1 UNK 0.0237 10 H2 10.8246 -7.7119 1.6626 H 1 UNK 0.0237 11 H3 9.9087 -9.0343 -0.8827 H 1 UNK 0.0380 12 H4 8.1805 -11.5121 0.9418 H 1 UNK 0.2094 13 H5 9.1661 -9.6842 1.9806 H 1 UNK 0.0563 14 H6 10.3140 -10.5995 1.0389 H 1 UNK 0.0563 @BOND 1 4 3 ar 2 2 3 1 3 2 1 1 4 2 7 1 5 3 5 ar 6 6 7 1 7 1 8 1 8 1 9 1 9 1 10 1 10 2 11 1 11 6 12 1 12 7 13 1 13 7 14 1 @MOLECULE FDBF01409 14 13 0 0 0 SMALL GASTEIGER @ATOM 1 C 9.7210 -8.7410 0.1290 C.3 1 UNK 0.0103 2 C1 8.5170 -7.8380 0.1440 C.2 1 UNK 0.0439 3 O 7.4230 -8.3690 -0.4130 O.co2 1 UNK -0.5497 4 O1 8.5550 -6.7190 0.6340 O.co2 1 UNK -0.5497 5 C2 7.8970 -11.7160 1.3230 C.3 1 UNK 0.0365 6 O2 8.3640 -10.7260 0.4040 O.3 1 UNK -0.3826 7 C3 9.4380 -9.9870 0.9910 C.3 1 UNK 0.0524 8 H 10.5652 -8.2168 0.5258 H 1 UNK 0.0347 9 H1 9.9291 -9.0421 -0.8765 H 1 UNK 0.0347 10 H2 7.0938 -12.2652 0.8779 H 1 UNK 0.0523 11 H3 7.5510 -11.2388 2.2160 H 1 UNK 0.0523 12 H4 8.6966 -12.3852 1.5631 H 1 UNK 0.0523 13 H5 9.1661 -9.6842 1.9806 H 1 UNK 0.0563 14 H6 10.3140 -10.5995 1.0389 H 1 UNK 0.0563 @BOND 1 3 2 ar 2 1 2 1 3 1 7 1 4 2 4 ar 5 6 7 1 6 6 5 1 7 1 8 1 8 1 9 1 9 5 10 1 10 5 11 1 11 5 12 1 12 7 13 1 13 7 14 1 @MOLECULE FDBF01410 17 16 0 0 0 SMALL GASTEIGER @ATOM 1 C 7.8970 -11.7160 1.3230 C.3 1 UNK 0.0365 2 C1 10.9800 -8.0140 0.6480 C.3 1 UNK -0.0552 3 C2 9.7210 -8.7410 0.1290 C.3 1 UNK 0.0191 4 C3 8.5170 -7.8380 0.1440 C.2 1 UNK 0.0467 5 O 7.4230 -8.3690 -0.4130 O.co2 1 UNK -0.5495 6 O1 8.5550 -6.7190 0.6340 O.co2 1 UNK -0.5495 7 O2 8.3640 -10.7260 0.4040 O.3 1 UNK -0.3823 8 C4 9.4380 -9.9870 0.9910 C.3 1 UNK 0.0549 9 H 7.0938 -12.2652 0.8779 H 1 UNK 0.0523 10 H1 7.5510 -11.2388 2.2160 H 1 UNK 0.0523 11 H2 8.6966 -12.3852 1.5631 H 1 UNK 0.0523 12 H3 11.1682 -7.1512 0.0438 H 1 UNK 0.0237 13 H4 11.8199 -8.6750 0.5973 H 1 UNK 0.0237 14 H5 10.8246 -7.7119 1.6626 H 1 UNK 0.0237 15 H6 9.9087 -9.0343 -0.8827 H 1 UNK 0.0380 16 H7 9.1661 -9.6842 1.9806 H 1 UNK 0.0566 17 H8 10.3140 -10.5995 1.0389 H 1 UNK 0.0566 @BOND 1 5 4 ar 2 3 4 1 3 3 2 1 4 3 8 1 5 4 6 ar 6 7 8 1 7 7 1 1 8 1 9 1 9 1 10 1 10 1 11 1 11 2 12 1 12 2 13 1 13 2 14 1 14 3 15 1 15 8 16 1 16 8 17 1 @MOLECULE FDBF01411 16 15 0 0 0 SMALL GASTEIGER @ATOM 1 C 6.5610 -12.2760 0.8030 C.3 1 UNK 0.0706 2 O 5.6200 -11.2050 0.6820 O.3 1 UNK -0.3807 3 C1 4.3840 -11.7090 0.1690 C.3 1 UNK 0.0365 4 O1 8.3640 -10.7260 0.4040 O.3 1 UNK -0.3807 5 C2 7.8970 -11.7160 1.3230 C.3 1 UNK 0.0706 6 C3 9.4380 -9.9870 0.9910 C.3 1 UNK 0.0365 7 H 6.7112 -12.7308 -0.1538 H 1 UNK 0.0582 8 H1 6.1869 -13.0092 1.4867 H 1 UNK 0.0582 9 H2 3.6816 -10.9069 0.0792 H 1 UNK 0.0524 10 H3 3.9962 -12.4496 0.8368 H 1 UNK 0.0524 11 H4 4.5494 -12.1476 -0.7928 H 1 UNK 0.0524 12 H5 7.7521 -11.2739 2.2865 H 1 UNK 0.0582 13 H6 8.6157 -12.5041 1.4083 H 1 UNK 0.0582 14 H7 9.7829 -9.2480 0.2983 H 1 UNK 0.0524 15 H8 10.2403 -10.6532 1.2306 H 1 UNK 0.0524 16 H9 9.0946 -9.5068 1.8834 H 1 UNK 0.0524 @BOND 1 3 2 1 2 4 6 1 3 4 5 1 4 2 1 1 5 1 5 1 6 1 7 1 7 1 8 1 8 3 9 1 9 3 10 1 10 3 11 1 11 5 12 1 12 5 13 1 13 6 14 1 14 6 15 1 15 6 16 1 @MOLECULE FDBF01412 17 18 0 0 0 SMALL GASTEIGER @ATOM 1 C 6.2470 -7.6170 -0.4430 C.ar 1 UNK -0.0615 2 C1 6.2790 -6.2500 -0.7510 C.ar 1 UNK -0.0612 3 C2 5.1080 -5.4860 -0.7820 C.ar 1 UNK -0.0543 4 C3 3.9000 -6.1270 -0.5030 C.ar 1 UNK -0.0218 5 C4 3.8610 -7.4820 -0.2050 C.ar 1 UNK -0.0365 6 C5 5.0280 -8.2470 -0.1710 C.ar 1 UNK -0.0577 7 C6 2.4460 -7.9670 0.0620 C.3 1 UNK -0.0086 8 C7 1.5890 -6.6870 -0.1170 C.2 1 UNK -0.0791 9 C8 2.5170 -5.4990 -0.4800 C.2 1 UNK -0.0579 10 H 7.1244 -8.1597 -0.4168 H 1 UNK 0.0618 11 H1 7.1836 -5.7988 -0.9588 H 1 UNK 0.0618 12 H2 5.1363 -4.4787 -1.0045 H 1 UNK 0.0624 13 H3 4.9923 -9.2545 0.0498 H 1 UNK 0.0621 14 H4 2.3546 -8.3534 1.0556 H 1 UNK 0.0356 15 H5 2.1477 -8.7641 -0.5865 H 1 UNK 0.0356 16 H6 0.5638 -6.6342 -0.0113 H 1 UNK 0.0575 17 H7 2.2573 -4.5170 -0.6623 H 1 UNK 0.0621 @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 5 7 1 9 7 8 1 10 8 9 2 11 1 10 1 12 2 11 1 13 3 12 1 14 6 13 1 15 7 14 1 16 7 15 1 17 8 16 1 18 9 17 1 @MOLECULE FDBF01413 20 20 0 0 0 SMALL GASTEIGER @ATOM 1 C 18.5890 -6.6920 -0.1560 C.3 1 UNK -0.0014 2 C1 17.3810 -5.7360 -0.0900 C.3 1 UNK -0.0451 3 C2 16.0900 -6.5010 -0.4430 C.3 1 UNK -0.0525 4 C3 15.8920 -7.6710 0.5410 C.3 1 UNK -0.0530 5 C4 17.0980 -8.6280 0.4630 C.3 1 UNK -0.0525 6 C5 18.3880 -7.8670 0.8230 C.3 1 UNK -0.0451 7 C6 19.8520 -5.9560 0.1880 C.2 1 UNK 0.0448 8 O 20.7940 -5.9840 -0.6480 O.co2 1 UNK -0.5495 9 O1 19.9080 -5.3430 1.2880 O.co2 1 UNK -0.5495 10 H 18.6689 -7.0748 -1.1520 H 1 UNK 0.0360 11 H1 17.5221 -4.9366 -0.7871 H 1 UNK 0.0271 12 H2 17.2975 -5.3400 0.9005 H 1 UNK 0.0271 13 H3 16.1647 -6.8835 -1.4395 H 1 UNK 0.0265 14 H4 15.2547 -5.8358 -0.3743 H 1 UNK 0.0265 15 H5 14.9993 -8.2028 0.2857 H 1 UNK 0.0265 16 H6 15.8100 -7.2861 1.5360 H 1 UNK 0.0265 17 H7 17.1799 -9.0170 -0.5304 H 1 UNK 0.0265 18 H8 16.9569 -9.4332 1.1534 H 1 UNK 0.0265 19 H9 18.3112 -7.4892 1.8211 H 1 UNK 0.0271 20 H10 19.2230 -8.5325 0.7539 H 1 UNK 0.0271 @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 7 8 ar 9 7 9 ar 10 1 10 1 11 2 11 1 12 2 12 1 13 3 13 1 14 3 14 1 15 4 15 1 16 4 16 1 17 5 17 1 18 5 18 1 19 6 19 1 20 6 20 1 @MOLECULE FDBF01414 16 16 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.0910 1.2660 0.4910 O.3 1 UNK -0.4375 2 C -1.0020 0.1540 0.4530 C.3 1 UNK 0.1778 3 C1 -0.1100 -1.0040 0.0780 C.2 1 UNK 0.2647 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 -0.2075 6 C2 1.1710 0.8470 0.1740 C.2 1 UNK 0.4098 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 0.0141 9 C4 -1.6080 -0.0420 1.8340 C.3 1 UNK -0.0189 10 H -1.8198 0.2757 -0.2261 H 1 UNK 0.0830 11 H1 2.0162 -2.3003 -0.5836 H 1 UNK 0.0434 12 H2 3.0439 -1.2201 0.3275 H 1 UNK 0.0434 13 H3 2.7189 -0.9013 -1.3595 H 1 UNK 0.0434 14 H4 -0.8251 -0.1689 2.5523 H 1 UNK 0.0270 15 H5 -2.2322 -0.9110 1.8295 H 1 UNK 0.0270 16 H6 -2.1930 0.8160 2.0918 H 1 UNK 0.0270 @BOND 1 1 2 1 2 1 6 1 3 2 3 1 4 2 9 1 5 3 4 2 6 3 5 am 7 5 6 am 8 5 8 1 9 6 7 2 10 2 10 1 11 8 11 1 12 8 12 1 13 8 13 1 14 9 14 1 15 9 15 1 16 9 16 1 @MOLECULE FDBF01415 19 19 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.8280 0.2490 -1.0420 O.2 1 UNK -0.2792 2 C 0.0830 -0.5350 -0.7300 C.2 1 UNK 0.2041 3 N -0.1070 -1.8330 -0.2330 N.am 1 UNK -0.2881 4 C1 -1.3240 -2.5130 0.0150 C.ar 1 UNK 0.0332 5 C2 -2.5230 -1.8710 -0.2460 C.ar 1 UNK -0.0402 6 C3 -3.7210 -2.5410 -0.0030 C.ar 1 UNK -0.0571 7 C4 -3.7030 -3.8430 0.4980 C.ar 1 UNK -0.0503 8 C5 -2.4870 -4.4740 0.7560 C.ar 1 UNK -0.0571 9 C6 -1.2880 -3.8040 0.5120 C.ar 1 UNK -0.0402 10 C7 -4.9720 -4.5840 0.7690 C.3 1 UNK -0.0397 11 H 1.0545 -0.2065 -0.8452 H 1 UNK 0.1255 12 H1 0.7137 -2.3375 -0.0299 H 1 UNK 0.1545 13 H2 -2.5295 -0.9077 -0.6161 H 1 UNK 0.0636 14 H3 -4.6213 -2.0739 -0.1937 H 1 UNK 0.0621 15 H4 -2.4738 -5.4367 1.1275 H 1 UNK 0.0621 16 H5 -0.3845 -4.2658 0.7000 H 1 UNK 0.0636 17 H6 -5.8074 -3.9637 0.5196 H 1 UNK 0.0278 18 H7 -5.0183 -4.8448 1.8057 H 1 UNK 0.0278 19 H8 -4.9990 -5.4741 0.1757 H 1 UNK 0.0278 @BOND 1 1 2 2 2 2 3 am 3 5 6 ar 4 5 4 ar 5 3 4 1 6 6 7 ar 7 4 9 ar 8 7 8 ar 9 7 10 1 10 9 8 ar 11 2 11 1 12 3 12 1 13 5 13 1 14 6 14 1 15 8 15 1 16 9 16 1 17 10 17 1 18 10 18 1 19 10 19 1 @MOLECULE FDBF01416 17 17 0 0 0 SMALL GASTEIGER @ATOM 1 N -4.9450 -1.8880 -0.2700 N.pl3 1 UNK -0.3578 2 C -1.3240 -2.5130 0.0150 C.ar 1 UNK -0.0600 3 C1 -2.5230 -1.8710 -0.2460 C.ar 1 UNK -0.0408 4 C2 -3.7210 -2.5410 -0.0030 C.ar 1 UNK 0.0275 5 C3 -3.7030 -3.8430 0.4980 C.ar 1 UNK -0.0298 6 C4 -2.4870 -4.4740 0.7560 C.ar 1 UNK -0.0571 7 C5 -1.2880 -3.8040 0.5120 C.ar 1 UNK -0.0614 8 C6 -4.9720 -4.5840 0.7690 C.3 1 UNK -0.0380 9 H -4.9458 -0.9691 -0.6234 H 1 UNK 0.1423 10 H1 -5.7971 -2.3518 -0.1026 H 1 UNK 0.1423 11 H2 -0.4370 -2.0173 -0.1653 H 1 UNK 0.0618 12 H3 -2.5295 -0.9077 -0.6161 H 1 UNK 0.0636 13 H4 -2.4738 -5.4367 1.1275 H 1 UNK 0.0621 14 H5 -0.3845 -4.2658 0.7000 H 1 UNK 0.0618 15 H6 -5.8074 -3.9637 0.5196 H 1 UNK 0.0278 16 H7 -5.0183 -4.8448 1.8057 H 1 UNK 0.0278 17 H8 -4.9990 -5.4741 0.1757 H 1 UNK 0.0278 @BOND 1 1 4 1 2 3 4 ar 3 3 2 ar 4 4 5 ar 5 2 7 ar 6 5 6 ar 7 5 8 1 8 7 6 ar 9 1 9 1 10 1 10 1 11 2 11 1 12 3 12 1 13 6 13 1 14 7 14 1 15 8 15 1 16 8 16 1 17 8 17 1 @MOLECULE FDBF01417 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 N -4.9450 -1.8880 -0.2700 N.pl3 1 UNK -0.3275 2 N1 -4.3750 0.3580 0.1040 N.ar 1 UNK -0.2231 3 C -5.3270 -0.5340 -0.2410 C.ar 1 UNK 0.2125 4 N2 -6.6080 -0.2580 -0.5600 N.ar 1 UNK -0.2231 5 C1 -6.9400 1.0500 -0.5210 C.ar 1 UNK 0.0326 6 C2 -6.0570 2.0550 -0.1840 C.ar 1 UNK -0.0253 7 C3 -4.7750 1.6460 0.1230 C.ar 1 UNK 0.0326 8 H -5.6014 -2.5795 -0.5154 H 1 UNK 0.1452 9 H1 -4.0213 -2.1438 -0.0449 H 1 UNK 0.1452 10 H2 -7.9097 1.3131 -0.7567 H 1 UNK 0.0831 11 H3 -6.3369 3.0481 -0.1628 H 1 UNK 0.0648 12 H4 -4.0831 2.3667 0.3818 H 1 UNK 0.0831 @BOND 1 4 5 ar 2 4 3 ar 3 5 6 ar 4 1 3 1 5 3 2 ar 6 6 7 ar 7 2 7 ar 8 1 8 1 9 1 9 1 10 5 10 1 11 6 11 1 12 7 12 1 @MOLECULE FDBF01418 19 20 0 0 0 SMALL GASTEIGER @ATOM 1 N -4.3750 0.3580 0.1040 N.ar 1 UNK -0.2354 2 C -5.3270 -0.5340 -0.2410 C.ar 1 UNK 0.1166 3 N1 -6.6080 -0.2580 -0.5600 N.ar 1 UNK -0.2437 4 C1 -6.9400 1.0500 -0.5210 C.ar 1 UNK 0.0313 5 C2 -6.0570 2.0550 -0.1840 C.ar 1 UNK -0.0175 6 C3 -4.7750 1.6460 0.1230 C.ar 1 UNK 0.0756 7 N2 -2.8520 4.8340 0.2990 N.ar 1 UNK -0.2626 8 C4 -3.7740 3.8930 -0.0050 C.ar 1 UNK 0.0367 9 C5 -3.7560 2.5990 0.4910 C.ar 1 UNK 0.0185 10 C6 -2.7240 2.2490 1.3560 C.ar 1 UNK -0.0497 11 C7 -1.7570 3.1890 1.6920 C.ar 1 UNK -0.0430 12 C8 -1.8650 4.4560 1.1420 C.ar 1 UNK 0.0276 13 H -5.0467 -1.5270 -0.2629 H 1 UNK 0.1047 14 H1 -7.9097 1.3131 -0.7567 H 1 UNK 0.0831 15 H2 -6.3369 3.0481 -0.1628 H 1 UNK 0.0654 16 H3 -4.5389 4.1546 -0.6464 H 1 UNK 0.0836 17 H4 -2.6767 1.2950 1.7467 H 1 UNK 0.0625 18 H5 -0.9827 2.9507 2.3312 H 1 UNK 0.0633 19 H6 -1.1475 5.1546 1.3913 H 1 UNK 0.0829 @BOND 1 3 4 ar 2 3 2 ar 3 4 5 ar 4 2 1 ar 5 5 6 ar 6 8 7 ar 7 8 9 ar 8 1 6 ar 9 6 9 1 10 7 12 ar 11 9 10 ar 12 12 11 ar 13 10 11 ar 14 2 13 1 15 4 14 1 16 5 15 1 17 8 16 1 18 10 17 1 19 11 18 1 20 12 19 1 @MOLECULE FDBF01419 25 26 0 0 0 SMALL GASTEIGER @ATOM 1 N -4.9450 -1.8880 -0.2700 N.pl3 1 UNK -0.2834 2 N1 -4.3750 0.3580 0.1040 N.ar 1 UNK -0.2227 3 C -5.3270 -0.5340 -0.2410 C.ar 1 UNK 0.2194 4 N2 -6.6080 -0.2580 -0.5600 N.ar 1 UNK -0.2227 5 C1 -6.9400 1.0500 -0.5210 C.ar 1 UNK 0.0326 6 C2 -6.0570 2.0550 -0.1840 C.ar 1 UNK -0.0253 7 C3 -4.7750 1.6460 0.1230 C.ar 1 UNK 0.0326 8 C4 -1.3240 -2.5130 0.0150 C.ar 1 UNK -0.0600 9 C5 -2.5230 -1.8710 -0.2460 C.ar 1 UNK -0.0402 10 C6 -3.7210 -2.5410 -0.0030 C.ar 1 UNK 0.0365 11 C7 -3.7030 -3.8430 0.4980 C.ar 1 UNK -0.0292 12 C8 -2.4870 -4.4740 0.7560 C.ar 1 UNK -0.0571 13 C9 -1.2880 -3.8040 0.5120 C.ar 1 UNK -0.0614 14 C10 -4.9720 -4.5840 0.7690 C.3 1 UNK -0.0380 15 H -5.6727 -2.4996 -0.5264 H 1 UNK 0.1550 16 H1 -7.9097 1.3131 -0.7567 H 1 UNK 0.0831 17 H2 -6.3369 3.0481 -0.1628 H 1 UNK 0.0648 18 H3 -4.0831 2.3667 0.3818 H 1 UNK 0.0831 19 H4 -0.4370 -2.0173 -0.1653 H 1 UNK 0.0618 20 H5 -2.5295 -0.9077 -0.6161 H 1 UNK 0.0636 21 H6 -2.4738 -5.4367 1.1275 H 1 UNK 0.0621 22 H7 -0.3845 -4.2658 0.7000 H 1 UNK 0.0618 23 H8 -5.8074 -3.9637 0.5196 H 1 UNK 0.0278 24 H9 -5.0183 -4.8448 1.8057 H 1 UNK 0.0278 25 H10 -4.9990 -5.4741 0.1757 H 1 UNK 0.0278 @BOND 1 4 5 ar 2 4 3 ar 3 5 6 ar 4 1 3 1 5 1 10 1 6 9 10 ar 7 9 8 ar 8 3 2 ar 9 6 7 ar 10 10 11 ar 11 8 13 ar 12 2 7 ar 13 11 12 ar 14 11 14 1 15 13 12 ar 16 1 15 1 17 5 16 1 18 6 17 1 19 7 18 1 20 8 19 1 21 9 20 1 22 12 21 1 23 13 22 1 24 14 23 1 25 14 24 1 26 14 25 1 @MOLECULE FDBF01420 19 19 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.8280 0.2490 -1.0420 O.2 1 UNK -0.2704 2 C 0.0830 -0.5350 -0.7300 C.2 1 UNK 0.2415 3 N -0.1070 -1.8330 -0.2330 N.am 1 UNK -0.3253 4 C1 4.1040 0.6760 -1.2350 C.ar 1 UNK -0.0504 5 C2 3.7830 -0.6720 -1.3050 C.ar 1 UNK -0.0581 6 C3 2.4570 -1.0710 -1.1390 C.ar 1 UNK -0.0494 7 C4 1.4650 -0.1180 -0.9050 C.ar 1 UNK 0.0365 8 C5 1.8000 1.2340 -0.8360 C.ar 1 UNK -0.0494 9 C6 3.1260 1.6330 -1.0020 C.ar 1 UNK -0.0581 10 C7 5.5350 1.1080 -1.4150 C.3 1 UNK -0.0397 11 H -1.0184 -2.1773 -0.0912 H 1 UNK 0.1453 12 H1 0.6710 -2.3996 -0.0260 H 1 UNK 0.1453 13 H2 4.5195 -1.3738 -1.4785 H 1 UNK 0.0620 14 H3 2.2093 -2.0716 -1.1893 H 1 UNK 0.0625 15 H4 1.0668 1.9391 -0.6621 H 1 UNK 0.0625 16 H5 3.3782 2.6325 -0.9520 H 1 UNK 0.0620 17 H6 6.1486 0.2479 -1.5840 H 1 UNK 0.0278 18 H7 5.8677 1.6160 -0.5340 H 1 UNK 0.0278 19 H8 5.6056 1.7671 -2.2549 H 1 UNK 0.0278 @BOND 1 10 4 1 2 5 4 ar 3 5 6 ar 4 4 9 ar 5 6 7 ar 6 1 2 2 7 9 8 ar 8 7 8 ar 9 7 2 1 10 2 3 am 11 3 11 1 12 3 12 1 13 5 13 1 14 6 14 1 15 8 15 1 16 9 16 1 17 10 17 1 18 10 18 1 19 10 19 1 @MOLECULE FDBF01421 21 21 0 0 0 SMALL GASTEIGER @ATOM 1 N -4.9450 -1.8880 -0.2700 N.pl3 1 UNK -0.3577 2 O -0.8280 0.2490 -1.0420 O.2 1 UNK -0.2792 3 C 0.0830 -0.5350 -0.7300 C.2 1 UNK 0.2041 4 N1 -0.1070 -1.8330 -0.2330 N.am 1 UNK -0.2880 5 C1 -1.3240 -2.5130 0.0150 C.ar 1 UNK 0.0349 6 C2 -2.5230 -1.8710 -0.2460 C.ar 1 UNK -0.0195 7 C3 -3.7210 -2.5410 -0.0030 C.ar 1 UNK 0.0293 8 C4 -3.7030 -3.8430 0.4980 C.ar 1 UNK -0.0297 9 C5 -2.4870 -4.4740 0.7560 C.ar 1 UNK -0.0553 10 C6 -1.2880 -3.8040 0.5120 C.ar 1 UNK -0.0401 11 C7 -4.9720 -4.5840 0.7690 C.3 1 UNK -0.0380 12 H -4.9458 -0.9691 -0.6234 H 1 UNK 0.1423 13 H1 -5.7971 -2.3518 -0.1026 H 1 UNK 0.1423 14 H2 1.0545 -0.2065 -0.8452 H 1 UNK 0.1255 15 H3 0.7137 -2.3375 -0.0299 H 1 UNK 0.1545 16 H4 -2.5295 -0.9077 -0.6161 H 1 UNK 0.0655 17 H5 -2.4738 -5.4367 1.1275 H 1 UNK 0.0621 18 H6 -0.3845 -4.2658 0.7000 H 1 UNK 0.0636 19 H7 -5.8074 -3.9637 0.5196 H 1 UNK 0.0278 20 H8 -5.0183 -4.8448 1.8057 H 1 UNK 0.0278 21 H9 -4.9990 -5.4741 0.1757 H 1 UNK 0.0278 @BOND 1 2 3 2 2 3 4 am 3 1 7 1 4 6 7 ar 5 6 5 ar 6 4 5 1 7 7 8 ar 8 5 10 ar 9 8 9 ar 10 8 11 1 11 10 9 ar 12 1 12 1 13 1 13 1 14 3 14 1 15 4 15 1 16 6 16 1 17 9 17 1 18 10 18 1 19 11 19 1 20 11 20 1 21 11 21 1 @MOLECULE FDBF01423 31 32 0 0 0 SMALL GASTEIGER @ATOM 1 N -4.9450 -1.8880 -0.2700 N.pl3 1 UNK -0.3577 2 O -0.8280 0.2490 -1.0420 O.2 1 UNK -0.2699 3 C 0.0830 -0.5350 -0.7300 C.2 1 UNK 0.2483 4 N1 -0.1070 -1.8330 -0.2330 N.am 1 UNK -0.2814 5 C1 4.1040 0.6760 -1.2350 C.ar 1 UNK -0.0617 6 C2 3.7830 -0.6720 -1.3050 C.ar 1 UNK -0.0610 7 C3 2.4570 -1.0710 -1.1390 C.ar 1 UNK -0.0496 8 C4 1.4650 -0.1180 -0.9050 C.ar 1 UNK 0.0370 9 C5 1.8000 1.2340 -0.8360 C.ar 1 UNK -0.0496 10 C6 3.1260 1.6330 -1.0020 C.ar 1 UNK -0.0610 11 C7 -1.3240 -2.5130 0.0150 C.ar 1 UNK 0.0354 12 C8 -2.5230 -1.8710 -0.2460 C.ar 1 UNK -0.0195 13 C9 -3.7210 -2.5410 -0.0030 C.ar 1 UNK 0.0293 14 C10 -3.7030 -3.8430 0.4980 C.ar 1 UNK -0.0297 15 C11 -2.4870 -4.4740 0.7560 C.ar 1 UNK -0.0553 16 C12 -1.2880 -3.8040 0.5120 C.ar 1 UNK -0.0401 17 C13 -4.9720 -4.5840 0.7690 C.3 1 UNK -0.0380 18 H -4.9458 -0.9691 -0.6234 H 1 UNK 0.1423 19 H1 -5.7971 -2.3518 -0.1026 H 1 UNK 0.1423 20 H2 0.7137 -2.3375 -0.0299 H 1 UNK 0.1551 21 H3 5.0850 0.9717 -1.3581 H 1 UNK 0.0618 22 H4 4.5195 -1.3738 -1.4785 H 1 UNK 0.0618 23 H5 2.2093 -2.0716 -1.1893 H 1 UNK 0.0625 24 H6 1.0668 1.9391 -0.6621 H 1 UNK 0.0625 25 H7 3.3782 2.6325 -0.9520 H 1 UNK 0.0618 26 H8 -2.5295 -0.9077 -0.6161 H 1 UNK 0.0655 27 H9 -2.4738 -5.4367 1.1275 H 1 UNK 0.0621 28 H10 -0.3845 -4.2658 0.7000 H 1 UNK 0.0636 29 H11 -5.8074 -3.9637 0.5196 H 1 UNK 0.0278 30 H12 -5.0183 -4.8448 1.8057 H 1 UNK 0.0278 31 H13 -4.9990 -5.4741 0.1757 H 1 UNK 0.0278 @BOND 1 6 5 ar 2 6 7 ar 3 5 10 ar 4 7 8 ar 5 2 3 2 6 10 9 ar 7 8 9 ar 8 8 3 1 9 3 4 am 10 1 13 1 11 12 13 ar 12 12 11 ar 13 4 11 1 14 13 14 ar 15 11 16 ar 16 14 15 ar 17 14 17 1 18 16 15 ar 19 1 18 1 20 1 19 1 21 4 20 1 22 5 21 1 23 6 22 1 24 7 23 1 25 9 24 1 26 10 25 1 27 12 26 1 28 15 27 1 29 16 28 1 30 17 29 1 31 17 30 1 32 17 31 1 @MOLECULE FDBF01424 34 35 0 0 0 SMALL GASTEIGER @ATOM 1 N -4.9450 -1.8880 -0.2700 N.pl3 1 UNK -0.3577 2 O -0.8280 0.2490 -1.0420 O.2 1 UNK -0.2699 3 C 0.0830 -0.5350 -0.7300 C.2 1 UNK 0.2483 4 N1 -0.1070 -1.8330 -0.2330 N.am 1 UNK -0.2814 5 C1 4.1040 0.6760 -1.2350 C.ar 1 UNK -0.0504 6 C2 3.7830 -0.6720 -1.3050 C.ar 1 UNK -0.0581 7 C3 2.4570 -1.0710 -1.1390 C.ar 1 UNK -0.0494 8 C4 1.4650 -0.1180 -0.9050 C.ar 1 UNK 0.0370 9 C5 1.8000 1.2340 -0.8360 C.ar 1 UNK -0.0494 10 C6 3.1260 1.6330 -1.0020 C.ar 1 UNK -0.0581 11 C7 -1.3240 -2.5130 0.0150 C.ar 1 UNK 0.0354 12 C8 -2.5230 -1.8710 -0.2460 C.ar 1 UNK -0.0195 13 C9 -3.7210 -2.5410 -0.0030 C.ar 1 UNK 0.0293 14 C10 -3.7030 -3.8430 0.4980 C.ar 1 UNK -0.0297 15 C11 -2.4870 -4.4740 0.7560 C.ar 1 UNK -0.0553 16 C12 -1.2880 -3.8040 0.5120 C.ar 1 UNK -0.0401 17 C13 -4.9720 -4.5840 0.7690 C.3 1 UNK -0.0380 18 C14 5.5350 1.1080 -1.4150 C.3 1 UNK -0.0397 19 H -4.9458 -0.9691 -0.6234 H 1 UNK 0.1423 20 H1 -5.7971 -2.3518 -0.1026 H 1 UNK 0.1423 21 H2 0.7137 -2.3375 -0.0299 H 1 UNK 0.1551 22 H3 4.5195 -1.3738 -1.4785 H 1 UNK 0.0620 23 H4 2.2093 -2.0716 -1.1893 H 1 UNK 0.0625 24 H5 1.0668 1.9391 -0.6621 H 1 UNK 0.0625 25 H6 3.3782 2.6325 -0.9520 H 1 UNK 0.0620 26 H7 -2.5295 -0.9077 -0.6161 H 1 UNK 0.0655 27 H8 -2.4738 -5.4367 1.1275 H 1 UNK 0.0621 28 H9 -0.3845 -4.2658 0.7000 H 1 UNK 0.0636 29 H10 -5.8074 -3.9637 0.5196 H 1 UNK 0.0278 30 H11 -5.0183 -4.8448 1.8057 H 1 UNK 0.0278 31 H12 -4.9990 -5.4741 0.1757 H 1 UNK 0.0278 32 H13 6.1486 0.2479 -1.5840 H 1 UNK 0.0278 33 H14 5.8677 1.6160 -0.5340 H 1 UNK 0.0278 34 H15 5.6056 1.7671 -2.2549 H 1 UNK 0.0278 @BOND 1 18 5 1 2 6 5 ar 3 6 7 ar 4 5 10 ar 5 7 8 ar 6 2 3 2 7 10 9 ar 8 8 9 ar 9 8 3 1 10 3 4 am 11 1 13 1 12 12 13 ar 13 12 11 ar 14 4 11 1 15 13 14 ar 16 11 16 ar 17 14 15 ar 18 14 17 1 19 16 15 ar 20 1 19 1 21 1 20 1 22 4 21 1 23 6 22 1 24 7 23 1 25 9 24 1 26 10 25 1 27 12 26 1 28 15 27 1 29 16 28 1 30 17 29 1 31 17 30 1 32 17 31 1 33 18 32 1 34 18 33 1 35 18 34 1 @MOLECULE FDBF01425 21 21 0 0 0 SMALL GASTEIGER @ATOM 1 N 3.2920 -0.9810 1.5620 N.4 1 UNK 0.2281 2 C 3.2360 -2.2540 2.2840 C.3 1 UNK -0.0445 3 C1 4.4630 -0.9480 0.6830 C.3 1 UNK -0.0080 4 C2 4.3180 0.0810 -0.4060 C.ar 1 UNK -0.0030 5 C3 5.4490 0.7100 -0.9260 C.ar 1 UNK -0.0535 6 C4 5.3150 1.6640 -1.9350 C.ar 1 UNK -0.0613 7 C5 4.0500 1.9880 -2.4250 C.ar 1 UNK -0.0617 8 C6 2.9180 1.3600 -1.9040 C.ar 1 UNK -0.0613 9 C7 3.0520 0.4060 -0.8950 C.ar 1 UNK -0.0535 10 H 2.4468 -0.8745 1.0011 H 1 UNK 0.2014 11 H1 3.3611 -0.2190 2.2366 H 1 UNK 0.2014 12 H2 3.1633 -3.0589 1.5827 H 1 UNK 0.0777 13 H3 2.3804 -2.2623 2.9264 H 1 UNK 0.0777 14 H4 4.1234 -2.3708 2.8703 H 1 UNK 0.0777 15 H5 5.3280 -0.7136 1.2676 H 1 UNK 0.0866 16 H6 4.5585 -1.9085 0.2213 H 1 UNK 0.0866 17 H7 6.3852 0.4696 -0.5643 H 1 UNK 0.0622 18 H8 6.1519 2.1300 -2.3189 H 1 UNK 0.0618 19 H9 3.9512 2.6922 -3.1729 H 1 UNK 0.0618 20 H10 1.9818 1.6013 -2.2651 H 1 UNK 0.0618 21 H11 2.2151 -0.0593 -0.5103 H 1 UNK 0.0622 @BOND 1 7 6 ar 2 7 8 ar 3 6 5 ar 4 8 9 ar 5 5 4 ar 6 9 4 ar 7 4 3 1 8 3 1 1 9 1 2 1 10 1 10 1 11 1 11 1 12 2 12 1 13 2 13 1 14 2 14 1 15 3 15 1 16 3 16 1 17 5 17 1 18 6 18 1 19 7 19 1 20 8 20 1 21 9 21 1 @MOLECULE FDBF01426 24 24 0 0 0 SMALL GASTEIGER @ATOM 1 N 3.2920 -0.9810 1.5620 N.4 1 UNK 0.2342 2 C 3.2360 -2.2540 2.2840 C.3 1 UNK -0.0430 3 C1 3.3150 0.1380 2.4940 C.3 1 UNK -0.0430 4 C2 4.4630 -0.9480 0.6830 C.3 1 UNK -0.0064 5 C3 4.3180 0.0810 -0.4060 C.ar 1 UNK -0.0029 6 C4 5.4490 0.7100 -0.9260 C.ar 1 UNK -0.0535 7 C5 5.3150 1.6640 -1.9350 C.ar 1 UNK -0.0613 8 C6 4.0500 1.9880 -2.4250 C.ar 1 UNK -0.0617 9 C7 2.9180 1.3600 -1.9040 C.ar 1 UNK -0.0613 10 C8 3.0520 0.4060 -0.8950 C.ar 1 UNK -0.0535 11 H 2.4536 -0.8964 0.9873 H 1 UNK 0.2031 12 H1 4.1101 -2.3577 2.8924 H 1 UNK 0.0778 13 H2 3.1922 -3.0605 1.5822 H 1 UNK 0.0778 14 H3 2.3648 -2.2739 2.9049 H 1 UNK 0.0778 15 H4 4.1876 0.0715 3.1097 H 1 UNK 0.0778 16 H5 2.4406 0.1072 3.1100 H 1 UNK 0.0778 17 H6 3.3337 1.0574 1.9470 H 1 UNK 0.0778 18 H7 5.3280 -0.7136 1.2676 H 1 UNK 0.0867 19 H8 4.5585 -1.9085 0.2213 H 1 UNK 0.0867 20 H9 6.3852 0.4696 -0.5643 H 1 UNK 0.0622 21 H10 6.1519 2.1300 -2.3189 H 1 UNK 0.0618 22 H11 3.9512 2.6922 -3.1729 H 1 UNK 0.0618 23 H12 1.9818 1.6013 -2.2651 H 1 UNK 0.0618 24 H13 2.2151 -0.0593 -0.5103 H 1 UNK 0.0622 @BOND 1 8 7 ar 2 8 9 ar 3 7 6 ar 4 9 10 ar 5 6 5 ar 6 10 5 ar 7 5 4 1 8 4 1 1 9 1 2 1 10 1 3 1 11 1 11 1 12 2 12 1 13 2 13 1 14 2 14 1 15 3 15 1 16 3 16 1 17 3 17 1 18 4 18 1 19 4 19 1 20 6 20 1 21 7 21 1 22 8 22 1 23 9 23 1 24 10 24 1 @MOLECULE FDBF01427 27 27 0 0 0 SMALL GASTEIGER @ATOM 1 N 3.2920 -0.9810 1.5620 N.4 1 UNK 0.2361 2 C 3.2360 -2.2540 2.2840 C.3 1 UNK -0.0428 3 C1 3.3150 0.1380 2.4940 C.3 1 UNK -0.0347 4 C2 1.9230 0.4120 3.0380 C.3 1 UNK -0.0245 5 C3 4.4630 -0.9480 0.6830 C.3 1 UNK -0.0062 6 C4 4.3180 0.0810 -0.4060 C.ar 1 UNK -0.0029 7 C5 5.4490 0.7100 -0.9260 C.ar 1 UNK -0.0535 8 C6 5.3150 1.6640 -1.9350 C.ar 1 UNK -0.0613 9 C7 4.0500 1.9880 -2.4250 C.ar 1 UNK -0.0617 10 C8 2.9180 1.3600 -1.9040 C.ar 1 UNK -0.0613 11 C9 3.0520 0.4060 -0.8950 C.ar 1 UNK -0.0535 12 H 2.4536 -0.8964 0.9873 H 1 UNK 0.2034 13 H1 4.1101 -2.3577 2.8924 H 1 UNK 0.0778 14 H2 3.1922 -3.0605 1.5822 H 1 UNK 0.0778 15 H3 2.3648 -2.2739 2.9049 H 1 UNK 0.0778 16 H4 3.6721 1.0101 1.9872 H 1 UNK 0.0812 17 H5 3.9615 -0.1074 3.3105 H 1 UNK 0.0812 18 H6 1.2665 0.6589 2.2299 H 1 UNK 0.0281 19 H7 1.9639 1.2297 3.7269 H 1 UNK 0.0281 20 H8 1.5584 -0.4596 3.5403 H 1 UNK 0.0281 21 H9 5.3280 -0.7136 1.2676 H 1 UNK 0.0867 22 H10 4.5585 -1.9085 0.2213 H 1 UNK 0.0867 23 H11 6.3852 0.4696 -0.5643 H 1 UNK 0.0622 24 H12 6.1519 2.1300 -2.3189 H 1 UNK 0.0618 25 H13 3.9512 2.6922 -3.1729 H 1 UNK 0.0618 26 H14 1.9818 1.6013 -2.2651 H 1 UNK 0.0618 27 H15 2.2151 -0.0593 -0.5103 H 1 UNK 0.0622 @BOND 1 9 8 ar 2 9 10 ar 3 8 7 ar 4 10 11 ar 5 7 6 ar 6 11 6 ar 7 6 5 1 8 5 1 1 9 1 2 1 10 1 3 1 11 3 4 1 12 1 12 1 13 2 13 1 14 2 14 1 15 2 15 1 16 3 16 1 17 3 17 1 18 4 18 1 19 4 19 1 20 4 20 1 21 5 21 1 22 5 22 1 23 7 23 1 24 8 24 1 25 9 25 1 26 10 26 1 27 11 27 1 @MOLECULE FDBF01429 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.5030 -0.2520 0.7670 C.1 1 UNK -0.1022 2 C1 1.4630 0.1600 0.3300 C.1 1 UNK -0.1189 3 C2 3.7500 -0.7470 1.2910 C.3 1 UNK 0.0205 4 C3 5.0240 -0.3270 0.6270 C.3 1 UNK -0.0382 5 C4 4.5280 -1.7350 0.4800 C.3 1 UNK -0.0382 6 H 0.6022 0.5010 -0.0317 H 1 UNK 0.1228 7 H1 3.3749 -0.7203 2.2927 H 1 UNK 0.0433 8 H2 4.9971 0.3400 -0.2092 H 1 UNK 0.0277 9 H3 5.9368 0.1236 0.9567 H 1 UNK 0.0277 10 H4 5.0437 -2.5374 0.9648 H 1 UNK 0.0277 11 H5 4.3066 -2.3771 -0.3468 H 1 UNK 0.0277 @BOND 1 2 1 3 2 5 4 1 3 5 3 1 4 4 3 1 5 1 3 1 6 2 6 1 7 3 7 1 8 4 8 1 9 4 9 1 10 5 10 1 11 5 11 1 @MOLECULE FDBF01430 20 21 0 0 0 SMALL GASTEIGER @ATOM 1 Cl -1.8520 -4.1700 -0.4700 Cl 1 UNK -0.0835 2 C -1.9570 -2.5090 -0.0320 C.ar 1 UNK 0.0415 3 C1 -0.8810 -1.6530 -0.2760 C.ar 1 UNK -0.0340 4 C2 -0.9490 -0.2940 0.0770 C.ar 1 UNK 0.0276 5 C3 0.1840 0.6660 -0.2070 C.3 1 UNK 0.1913 6 O -0.0150 1.9860 0.3760 O.3 1 UNK -0.4290 7 C4 -1.1970 2.4430 0.8810 C.2 1 UNK 0.4061 8 O1 -1.3190 3.6190 1.2220 O.2 1 UNK -0.2261 9 N -2.2210 1.5290 1.0160 N.am 1 UNK -0.2507 10 C5 -2.1190 0.1810 0.6660 C.ar 1 UNK 0.0442 11 C6 -3.2030 -0.6710 0.9060 C.ar 1 UNK -0.0386 12 C7 -3.1180 -2.0170 0.5590 C.ar 1 UNK -0.0416 13 C8 2.5030 -0.2520 0.7670 C.1 1 UNK -0.1152 14 C9 1.4630 0.1600 0.3300 C.1 1 UNK -0.0565 15 H -0.0260 -2.0223 -0.7206 H 1 UNK 0.0637 16 H1 0.2062 0.7461 -1.2738 H 1 UNK 0.0929 17 H2 -3.0778 1.8469 1.3822 H 1 UNK 0.1582 18 H3 -4.0640 -0.3024 1.3394 H 1 UNK 0.0637 19 H4 -3.9139 -2.6487 0.7395 H 1 UNK 0.0633 20 H5 3.3638 -0.5930 1.1287 H 1 UNK 0.1229 @BOND 1 1 2 1 2 3 2 ar 3 3 4 ar 4 5 4 1 5 5 14 1 6 5 6 1 7 2 12 ar 8 4 10 ar 9 14 13 3 10 6 7 1 11 12 11 ar 12 10 11 ar 13 10 9 1 14 7 9 am 15 7 8 2 16 3 15 1 17 5 16 1 18 9 17 1 19 11 18 1 20 12 19 1 21 13 20 1 @MOLECULE FDBF01431 21 22 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 -0.0835 6 C1 -1.9570 -2.5090 -0.0320 C.ar 1 UNK 0.0415 7 C2 -0.8810 -1.6530 -0.2760 C.ar 1 UNK -0.0346 8 C3 -0.9490 -0.2940 0.0770 C.ar 1 UNK 0.0242 9 C4 0.1840 0.6660 -0.2070 C.3 1 UNK 0.2256 10 O -0.0150 1.9860 0.3760 O.3 1 UNK -0.4329 11 C5 -1.1970 2.4430 0.8810 C.2 1 UNK 0.4054 12 O1 -1.3190 3.6190 1.2220 O.2 1 UNK -0.2261 13 N -2.2210 1.5290 1.0160 N.am 1 UNK -0.2508 14 C6 -2.1190 0.1810 0.6660 C.ar 1 UNK 0.0435 15 C7 -3.2030 -0.6710 0.9060 C.ar 1 UNK -0.0386 16 C8 -3.1180 -2.0170 0.5590 C.ar 1 UNK -0.0416 17 H -0.0260 -2.0223 -0.7206 H 1 UNK 0.0637 18 H1 1.0508 0.2091 0.2229 H 1 UNK 0.0879 19 H2 -3.0778 1.8469 1.3822 H 1 UNK 0.1582 20 H3 -4.0640 -0.3024 1.3394 H 1 UNK 0.0637 21 H4 -3.9139 -2.6487 0.7395 H 1 UNK 0.0633 @BOND 1 1 2 1 2 3 2 1 3 4 2 1 4 2 9 1 5 5 6 1 6 7 6 ar 7 7 8 ar 8 9 8 1 9 9 10 1 10 6 16 ar 11 8 14 ar 12 10 11 1 13 16 15 ar 14 14 15 ar 15 14 13 1 16 11 13 am 17 11 12 2 18 7 17 1 19 9 18 1 20 13 19 1 21 15 20 1 22 16 21 1 @MOLECULE FDBF01432 18 19 0 0 0 SMALL GASTEIGER @ATOM 1 Cl -1.8520 -4.1700 -0.4700 Cl 1 UNK -0.0835 2 C -1.9570 -2.5090 -0.0320 C.ar 1 UNK 0.0415 3 C1 -0.8810 -1.6530 -0.2760 C.ar 1 UNK -0.0352 4 C2 -0.9490 -0.2940 0.0770 C.ar 1 UNK 0.0124 5 C3 0.1840 0.6660 -0.2070 C.3 1 UNK 0.1209 6 O -0.0150 1.9860 0.3760 O.3 1 UNK -0.4453 7 C4 -1.1970 2.4430 0.8810 C.2 1 UNK 0.4049 8 O1 -1.3190 3.6190 1.2220 O.2 1 UNK -0.2261 9 N -2.2210 1.5290 1.0160 N.am 1 UNK -0.2508 10 C5 -2.1190 0.1810 0.6660 C.ar 1 UNK 0.0429 11 C6 -3.2030 -0.6710 0.9060 C.ar 1 UNK -0.0386 12 C7 -3.1180 -2.0170 0.5590 C.ar 1 UNK -0.0416 13 H -0.0260 -2.0223 -0.7206 H 1 UNK 0.0636 14 H1 0.2787 0.7745 -1.2673 H 1 UNK 0.0750 15 H2 1.0655 0.2542 0.2383 H 1 UNK 0.0750 16 H3 -3.0778 1.8469 1.3822 H 1 UNK 0.1582 17 H4 -4.0640 -0.3024 1.3394 H 1 UNK 0.0637 18 H5 -3.9139 -2.6487 0.7395 H 1 UNK 0.0633 @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 6 1 8 6 7 1 9 7 8 2 10 7 9 am 11 9 10 1 12 10 11 ar 13 11 12 ar 14 3 13 1 15 5 14 1 16 5 15 1 17 9 16 1 18 11 17 1 19 12 18 1 @MOLECULE FDBF01433 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 N 1.7570 -1.2160 0.0000 N.ar 1 UNK -0.2626 2 C 0.4070 -1.1410 0.0000 C.ar 1 UNK 0.0364 3 C1 -0.3040 0.0480 0.0000 C.ar 1 UNK 0.0154 4 C2 0.4170 1.2370 -0.0000 C.ar 1 UNK -0.0500 5 C3 1.8080 1.2010 -0.0000 C.ar 1 UNK -0.0430 6 C4 2.4240 -0.0400 -0.0000 C.ar 1 UNK 0.0276 7 O -2.2830 -1.2030 -0.0010 O.co2 1 UNK -0.5446 8 C5 -1.7560 0.0530 0.0000 C.2 1 UNK 0.0731 9 O1 -2.4700 1.0620 0.0000 O.co2 1 UNK -0.5446 10 H -0.1268 -2.0242 0.0000 H 1 UNK 0.0836 11 H1 -0.0777 2.1427 0.0000 H 1 UNK 0.0625 12 H2 2.3631 2.0710 0.0000 H 1 UNK 0.0633 13 H3 3.4556 -0.0685 0.0000 H 1 UNK 0.0829 @BOND 1 1 2 ar 2 1 6 ar 3 2 3 ar 4 3 4 ar 5 3 8 1 6 4 5 ar 7 5 6 ar 8 7 8 ar 9 8 9 ar 10 2 10 1 11 4 11 1 12 5 12 1 13 6 13 1 @MOLECULE FDBF01434 18 18 0 0 0 SMALL GASTEIGER @ATOM 1 F -1.3990 -0.5470 1.8140 F 1 UNK -0.2403 2 C -2.1090 -1.2060 0.8610 C.3 1 UNK 0.1523 3 C1 -1.3650 -1.1730 -0.4650 C.3 1 UNK 0.0818 4 O -1.7050 0.0700 -1.1030 O.3 1 UNK -0.3687 5 C2 -2.8800 0.6160 -0.4690 C.3 1 UNK 0.1103 6 C3 -3.3550 -0.4100 0.5560 C.3 1 UNK 0.1165 7 O1 -4.3420 -1.2610 -0.0170 O.3 1 UNK -0.3862 8 C4 -2.4930 1.9470 0.1610 C.3 1 UNK 0.0729 9 O2 -2.0580 2.8250 -0.8620 O.3 1 UNK -0.3924 10 H -2.2879 -2.1985 1.2187 H 1 UNK 0.0701 11 H1 -0.3096 -1.2235 -0.2963 H 1 UNK 0.0589 12 H2 -1.6380 -2.0060 -1.0785 H 1 UNK 0.0589 13 H3 -3.6817 0.8030 -1.1526 H 1 UNK 0.0646 14 H4 -3.7950 0.0394 1.4217 H 1 UNK 0.0650 15 H5 -3.9797 -1.6892 -0.8084 H 1 UNK 0.2100 16 H6 -3.3400 2.3684 0.6609 H 1 UNK 0.0584 17 H7 -1.7074 1.7987 0.8722 H 1 UNK 0.0584 18 H8 -2.7745 2.9550 -1.5028 H 1 UNK 0.2095 @BOND 1 4 5 1 2 4 3 1 3 9 8 1 4 5 8 1 5 5 6 1 6 3 2 1 7 7 6 1 8 6 2 1 9 2 1 1 10 2 10 1 11 3 11 1 12 3 12 1 13 5 13 1 14 6 14 1 15 7 15 1 16 8 16 1 17 8 17 1 18 9 18 1 @MOLECULE FDBF01435 14 14 0 0 0 SMALL GASTEIGER @ATOM 1 F -1.3990 -0.5470 1.8140 F 1 UNK -0.2403 2 C -2.1090 -1.2060 0.8610 C.3 1 UNK 0.1519 3 C1 -1.3650 -1.1730 -0.4650 C.3 1 UNK 0.0813 4 O -1.7050 0.0700 -1.1030 O.3 1 UNK -0.3742 5 C2 -2.8800 0.6160 -0.4690 C.3 1 UNK 0.0765 6 C3 -3.3550 -0.4100 0.5560 C.3 1 UNK 0.1115 7 O1 -4.3420 -1.2610 -0.0170 O.3 1 UNK -0.3866 8 H -2.2879 -2.1985 1.2187 H 1 UNK 0.0701 9 H1 -1.6681 -1.9962 -1.0777 H 1 UNK 0.0589 10 H2 -0.3085 -1.2498 -0.3138 H 1 UNK 0.0589 11 H3 -3.6442 0.7873 -1.1980 H 1 UNK 0.0586 12 H4 -2.6587 1.5507 0.0024 H 1 UNK 0.0586 13 H5 -3.7950 0.0394 1.4217 H 1 UNK 0.0646 14 H6 -3.9797 -1.6892 -0.8084 H 1 UNK 0.2100 @BOND 1 1 2 1 2 2 3 1 3 2 6 1 4 3 4 1 5 4 5 1 6 5 6 1 7 6 7 1 8 2 8 1 9 3 9 1 10 3 10 1 11 5 11 1 12 5 12 1 13 6 13 1 14 7 14 1 @MOLECULE FDBF01436 18 18 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.6070 -0.5030 -0.4070 C.ar 1 UNK -0.0586 2 C1 -1.3930 0.6490 -0.3990 C.ar 1 UNK -0.0475 3 C2 -2.6340 0.6410 0.2380 C.ar 1 UNK -0.0475 4 C3 -3.0890 -0.5190 0.8660 C.ar 1 UNK -0.0586 5 C4 -2.3030 -1.6710 0.8570 C.ar 1 UNK -0.0615 6 C5 -1.0620 -1.6630 0.2200 C.ar 1 UNK -0.0615 7 C6 -0.9050 1.8920 -1.0710 C.3 1 UNK -0.0395 8 C7 -3.4950 1.8620 0.2630 C.3 1 UNK -0.0395 9 H 0.3117 -0.4973 -0.8770 H 1 UNK 0.0620 10 H1 -4.0072 -0.5245 1.3371 H 1 UNK 0.0620 11 H2 -2.6393 -2.5290 1.3214 H 1 UNK 0.0618 12 H3 -0.4804 -2.5155 0.2126 H 1 UNK 0.0618 13 H4 0.0577 1.7104 -1.5013 H 1 UNK 0.0278 14 H5 -0.8311 2.6808 -0.3518 H 1 UNK 0.0278 15 H6 -1.5922 2.1745 -1.8409 H 1 UNK 0.0278 16 H7 -3.0032 2.6560 -0.2592 H 1 UNK 0.0278 17 H8 -3.6681 2.1556 1.2773 H 1 UNK 0.0278 18 H9 -4.4302 1.6487 -0.2112 H 1 UNK 0.0278 @BOND 1 1 2 ar 2 1 6 ar 3 2 3 ar 4 2 7 1 5 3 4 ar 6 3 8 1 7 4 5 ar 8 5 6 ar 9 1 9 1 10 4 10 1 11 5 11 1 12 6 12 1 13 7 13 1 14 7 14 1 15 7 15 1 16 8 16 1 17 8 17 1 18 8 18 1 @MOLECULE FDBF01437 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.3630 1.1350 1.0720 O.3 1 UNK -0.5068 2 Cl -4.6630 -1.4160 -0.5730 Cl 1 UNK -0.0835 3 C -3.1890 -0.6690 -0.0920 C.ar 1 UNK 0.0412 4 C1 -2.0860 -1.4530 0.2420 C.ar 1 UNK -0.0399 5 C2 -0.8920 -0.8470 0.6330 C.ar 1 UNK -0.0188 6 C3 -0.8100 0.5390 0.6880 C.ar 1 UNK 0.1169 7 C4 -1.9060 1.3280 0.3570 C.ar 1 UNK -0.0188 8 C5 -3.0990 0.7220 -0.0350 C.ar 1 UNK -0.0399 9 H 0.4231 2.0693 1.1106 H 1 UNK 0.2921 10 H1 -2.1527 -2.4820 0.2000 H 1 UNK 0.0633 11 H2 -0.0737 -1.4251 0.8802 H 1 UNK 0.0654 12 H3 -1.8368 2.3567 0.4012 H 1 UNK 0.0654 13 H4 -3.9154 1.3025 -0.2830 H 1 UNK 0.0633 @BOND 1 2 3 1 2 3 8 ar 3 3 4 ar 4 8 7 ar 5 4 5 ar 6 7 6 ar 7 5 6 ar 8 6 1 1 9 1 9 1 10 4 10 1 11 5 11 1 12 7 12 1 13 8 13 1 @MOLECULE FDBF01438 20 19 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.2950 1.4380 0.0420 C.3 1 UNK 0.0508 2 C1 0.6330 2.4170 -0.9270 C.3 1 UNK -0.0525 3 C2 2.5270 2.0610 0.6890 C.3 1 UNK -0.0525 4 O 2.3320 -0.6990 0.1790 O.3 1 UNK -0.4647 5 C3 1.7070 0.1590 -0.6810 C.2 1 UNK 0.3097 6 O1 1.5260 -0.0410 -1.8760 O.2 1 UNK -0.2506 7 C4 2.8000 -1.9220 -0.3980 C.3 1 UNK 0.0897 8 C5 3.4630 -2.7530 0.6790 C.3 1 UNK -0.0306 9 H 0.5785 1.2036 0.8014 H 1 UNK 0.0408 10 H1 1.3242 2.6737 -1.7024 H 1 UNK 0.0237 11 H2 0.3448 3.3018 -0.3987 H 1 UNK 0.0237 12 H3 -0.2335 1.9609 -1.3583 H 1 UNK 0.0237 13 H4 3.2462 2.2970 -0.0673 H 1 UNK 0.0237 14 H5 2.9541 1.3681 1.3835 H 1 UNK 0.0237 15 H6 2.2454 2.9552 1.2048 H 1 UNK 0.0237 16 H7 3.5076 -1.7062 -1.1711 H 1 UNK 0.0694 17 H8 1.9768 -2.4626 -0.8162 H 1 UNK 0.0694 18 H9 4.2853 -2.2085 1.0941 H 1 UNK 0.0262 19 H10 3.8193 -3.6683 0.2546 H 1 UNK 0.0262 20 H11 2.7533 -2.9697 1.4498 H 1 UNK 0.0262 @BOND 1 6 5 2 2 2 1 1 3 5 1 1 4 5 4 1 5 7 4 1 6 7 8 1 7 1 3 1 8 1 9 1 9 2 10 1 10 2 11 1 11 2 12 1 12 3 13 1 13 3 14 1 14 3 15 1 15 7 16 1 16 7 17 1 17 8 18 1 18 8 19 1 19 8 20 1 @MOLECULE FDBF01439 22 22 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.3630 1.1350 1.0720 O.3 1 UNK -0.4894 2 Cl -4.6630 -1.4160 -0.5730 Cl 1 UNK -0.0835 3 C -3.1890 -0.6690 -0.0920 C.ar 1 UNK 0.0412 4 C1 -2.0860 -1.4530 0.2420 C.ar 1 UNK -0.0399 5 C2 -0.8920 -0.8470 0.6330 C.ar 1 UNK -0.0185 6 C3 -0.8100 0.5390 0.6880 C.ar 1 UNK 0.1210 7 C4 -1.9060 1.3280 0.3570 C.ar 1 UNK -0.0185 8 C5 -3.0990 0.7220 -0.0350 C.ar 1 UNK -0.0399 9 C6 1.2950 1.4380 0.0420 C.3 1 UNK 0.0946 10 C7 0.6330 2.4170 -0.9270 C.3 1 UNK -0.0281 11 C8 2.5270 2.0610 0.6890 C.3 1 UNK -0.0281 12 H -2.1527 -2.4820 0.2000 H 1 UNK 0.0633 13 H1 -0.0737 -1.4251 0.8802 H 1 UNK 0.0654 14 H2 -1.8368 2.3567 0.4012 H 1 UNK 0.0654 15 H3 -3.9154 1.3025 -0.2830 H 1 UNK 0.0633 16 H4 1.5891 0.5619 -0.4974 H 1 UNK 0.0727 17 H5 0.3351 3.2973 -0.3966 H 1 UNK 0.0265 18 H6 -0.2273 1.9570 -1.3665 H 1 UNK 0.0265 19 H7 1.3278 2.6821 -1.6963 H 1 UNK 0.0265 20 H8 2.2404 2.9382 1.2305 H 1 UNK 0.0265 21 H9 3.2334 2.3253 -0.0700 H 1 UNK 0.0265 22 H10 2.9719 1.3567 1.3605 H 1 UNK 0.0265 @BOND 1 10 9 1 2 2 3 1 3 3 8 ar 4 3 4 ar 5 8 7 ar 6 9 11 1 7 9 1 1 8 4 5 ar 9 7 6 ar 10 5 6 ar 11 6 1 1 12 4 12 1 13 5 13 1 14 7 14 1 15 8 15 1 16 9 16 1 17 10 17 1 18 10 18 1 19 10 19 1 20 11 20 1 21 11 21 1 22 11 22 1 @MOLECULE FDBF01440 21 20 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.3630 1.1350 1.0720 O.3 1 UNK -0.3779 2 C 1.2950 1.4380 0.0420 C.3 1 UNK 0.1564 3 C1 0.6330 2.4170 -0.9270 C.3 1 UNK -0.0258 4 C2 2.5270 2.0610 0.6890 C.3 1 UNK -0.0258 5 O1 2.3320 -0.6990 0.1790 O.3 1 UNK -0.4629 6 C3 1.7070 0.1590 -0.6810 C.2 1 UNK 0.3386 7 O2 1.5260 -0.0410 -1.8760 O.2 1 UNK -0.2476 8 C4 2.8000 -1.9220 -0.3980 C.3 1 UNK 0.0897 9 C5 3.4630 -2.7530 0.6790 C.3 1 UNK -0.0306 10 H -0.4310 0.7365 0.6826 H 1 UNK 0.2109 11 H1 1.3180 2.6596 -1.7124 H 1 UNK 0.0263 12 H2 0.3612 3.3092 -0.4025 H 1 UNK 0.0263 13 H3 -0.2437 1.9677 -1.3445 H 1 UNK 0.0263 14 H4 3.2454 2.2987 -0.0675 H 1 UNK 0.0263 15 H5 2.9551 1.3674 1.3821 H 1 UNK 0.0263 16 H6 2.2450 2.9541 1.2064 H 1 UNK 0.0263 17 H7 3.5076 -1.7062 -1.1711 H 1 UNK 0.0694 18 H8 1.9768 -2.4626 -0.8162 H 1 UNK 0.0694 19 H9 4.2853 -2.2085 1.0941 H 1 UNK 0.0262 20 H10 3.8193 -3.6683 0.2546 H 1 UNK 0.0262 21 H11 2.7533 -2.9697 1.4498 H 1 UNK 0.0262 @BOND 1 7 6 2 2 3 2 1 3 6 2 1 4 6 5 1 5 8 5 1 6 8 9 1 7 2 4 1 8 2 1 1 9 1 10 1 10 3 11 1 11 3 12 1 12 3 13 1 13 4 14 1 14 4 15 1 15 4 16 1 16 8 17 1 17 8 18 1 18 9 19 1 19 9 20 1 20 9 21 1 @MOLECULE FDBF01443 18 19 0 0 0 SMALL GASTEIGER @ATOM 1 N -3.7510 -0.1400 0.7080 N.ar 1 UNK -0.3332 2 C -3.1900 -1.3030 0.2710 C.ar 1 UNK 0.0968 3 N1 -3.8970 -1.8780 -0.6690 N.ar 1 UNK -0.2357 4 C1 -4.9770 -1.0460 -0.8550 C.ar 1 UNK 0.0890 5 C2 -4.9080 0.0520 -0.0020 C.ar 1 UNK 0.0684 6 C3 -5.8710 1.0620 0.0280 C.ar 1 UNK -0.0361 7 C4 -6.9470 0.9320 -0.8570 C.ar 1 UNK -0.0597 8 C5 -7.0430 -0.1590 -1.7250 C.ar 1 UNK -0.0596 9 C6 -6.0650 -1.1600 -1.7380 C.ar 1 UNK -0.0342 10 C7 -3.2370 0.7430 1.7320 C.3 1 UNK 0.0133 11 H -2.3063 -1.6875 0.6401 H 1 UNK 0.1029 12 H1 -5.7932 1.8652 0.6713 H 1 UNK 0.0639 13 H2 -7.6832 1.6551 -0.8689 H 1 UNK 0.0618 14 H3 -7.8482 -0.2277 -2.3669 H 1 UNK 0.0618 15 H4 -6.1408 -1.9635 -2.3811 H 1 UNK 0.0639 16 H5 -3.8998 1.5744 1.8516 H 1 UNK 0.0456 17 H6 -2.2690 1.0970 1.4447 H 1 UNK 0.0456 18 H7 -3.1619 0.2107 2.6572 H 1 UNK 0.0456 @BOND 1 9 8 ar 2 9 4 ar 3 8 7 ar 4 7 6 ar 5 4 3 ar 6 4 5 ar 7 3 2 ar 8 5 6 ar 9 5 1 ar 10 2 1 ar 11 1 10 1 12 2 11 1 13 6 12 1 14 7 13 1 15 8 14 1 16 9 15 1 17 10 16 1 18 10 17 1 19 10 18 1 @MOLECULE FDBF01444 15 15 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.2370 0.7430 1.7320 C.3 1 UNK -0.0397 2 F 0.1630 4.6530 -0.4450 F 1 UNK -0.2055 3 C1 -0.6470 3.7210 0.0730 C.ar 1 UNK 0.1234 4 C2 -2.0150 3.9700 0.1850 C.ar 1 UNK -0.0262 5 C3 -2.8590 3.0000 0.7250 C.ar 1 UNK -0.0561 6 C4 -2.3270 1.7900 1.1490 C.ar 1 UNK -0.0503 7 C5 -0.9670 1.5320 1.0420 C.ar 1 UNK -0.0561 8 C6 -0.1230 2.5020 0.5020 C.ar 1 UNK -0.0262 9 H -4.2428 1.1080 1.7381 H 1 UNK 0.0278 10 H1 -2.9315 0.5225 2.7335 H 1 UNK 0.0278 11 H2 -3.1838 -0.1461 1.1390 H 1 UNK 0.0278 12 H3 -2.4026 4.8724 -0.1319 H 1 UNK 0.0646 13 H4 -3.8716 3.1804 0.8088 H 1 UNK 0.0621 14 H5 -0.5832 0.6283 1.3600 H 1 UNK 0.0621 15 H6 0.8891 2.3177 0.4199 H 1 UNK 0.0646 @BOND 1 2 3 1 2 3 4 ar 3 3 8 ar 4 4 5 ar 5 8 7 ar 6 5 6 ar 7 7 6 ar 8 6 1 1 9 1 9 1 10 1 10 1 11 1 11 1 12 4 12 1 13 5 13 1 14 7 14 1 15 8 15 1 @MOLECULE FDBF01446 20 21 0 0 0 SMALL GASTEIGER @ATOM 1 N -3.7510 -0.1400 0.7080 N.ar 1 UNK -0.3151 2 C -3.1900 -1.3030 0.2710 C.ar 1 UNK 0.1937 3 N1 -3.8970 -1.8780 -0.6690 N.ar 1 UNK -0.2146 4 C1 -4.9770 -1.0460 -0.8550 C.ar 1 UNK 0.0909 5 C2 -4.9080 0.0520 -0.0020 C.ar 1 UNK 0.0698 6 C3 -5.8710 1.0620 0.0280 C.ar 1 UNK -0.0360 7 C4 -6.9470 0.9320 -0.8570 C.ar 1 UNK -0.0597 8 C5 -7.0430 -0.1590 -1.7250 C.ar 1 UNK -0.0596 9 C6 -6.0650 -1.1600 -1.7380 C.ar 1 UNK -0.0342 10 N2 -2.0200 -1.7260 0.8240 N.pl3 1 UNK -0.3288 11 C7 -3.2370 0.7430 1.7320 C.3 1 UNK 0.0150 12 H -5.7932 1.8652 0.6713 H 1 UNK 0.0639 13 H1 -7.6832 1.6551 -0.8689 H 1 UNK 0.0618 14 H2 -7.8482 -0.2277 -2.3669 H 1 UNK 0.0618 15 H3 -6.1408 -1.9635 -2.3811 H 1 UNK 0.0639 16 H4 -1.6051 -2.5643 0.5168 H 1 UNK 0.1451 17 H5 -1.5889 -1.1936 1.5311 H 1 UNK 0.1451 18 H6 -3.8998 1.5744 1.8516 H 1 UNK 0.0457 19 H7 -2.2690 1.0970 1.4447 H 1 UNK 0.0457 20 H8 -3.1619 0.2107 2.6572 H 1 UNK 0.0457 @BOND 1 9 8 ar 2 9 4 ar 3 8 7 ar 4 7 6 ar 5 4 3 ar 6 4 5 ar 7 3 2 ar 8 5 6 ar 9 5 1 ar 10 2 1 ar 11 2 10 1 12 1 11 1 13 6 12 1 14 7 13 1 15 8 14 1 16 9 15 1 17 10 16 1 18 10 17 1 19 11 18 1 20 11 19 1 21 11 20 1 @MOLECULE FDBF01447 28 30 0 0 0 SMALL GASTEIGER @ATOM 1 N -3.7510 -0.1400 0.7080 N.ar 1 UNK -0.3257 2 C -3.1900 -1.3030 0.2710 C.ar 1 UNK 0.0973 3 N1 -3.8970 -1.8780 -0.6690 N.ar 1 UNK -0.2357 4 C1 -4.9770 -1.0460 -0.8550 C.ar 1 UNK 0.0890 5 C2 -4.9080 0.0520 -0.0020 C.ar 1 UNK 0.0689 6 C3 -5.8710 1.0620 0.0280 C.ar 1 UNK -0.0361 7 C4 -6.9470 0.9320 -0.8570 C.ar 1 UNK -0.0597 8 C5 -7.0430 -0.1590 -1.7250 C.ar 1 UNK -0.0596 9 C6 -6.0650 -1.1600 -1.7380 C.ar 1 UNK -0.0342 10 C7 -3.2370 0.7430 1.7320 C.3 1 UNK 0.0497 11 F 0.1630 4.6530 -0.4450 F 1 UNK -0.2055 12 C8 -0.6470 3.7210 0.0730 C.ar 1 UNK 0.1234 13 C9 -2.0150 3.9700 0.1850 C.ar 1 UNK -0.0261 14 C10 -2.8590 3.0000 0.7250 C.ar 1 UNK -0.0542 15 C11 -2.3270 1.7900 1.1490 C.ar 1 UNK -0.0275 16 C12 -0.9670 1.5320 1.0420 C.ar 1 UNK -0.0542 17 C13 -0.1230 2.5020 0.5020 C.ar 1 UNK -0.0261 18 H -2.3063 -1.6875 0.6401 H 1 UNK 0.1029 19 H1 -5.7932 1.8652 0.6713 H 1 UNK 0.0639 20 H2 -7.6832 1.6551 -0.8689 H 1 UNK 0.0618 21 H3 -7.8482 -0.2277 -2.3669 H 1 UNK 0.0618 22 H4 -6.1408 -1.9635 -2.3811 H 1 UNK 0.0639 23 H5 -2.6895 0.1652 2.4470 H 1 UNK 0.0542 24 H6 -4.0646 1.2373 2.1964 H 1 UNK 0.0542 25 H7 -2.4026 4.8724 -0.1319 H 1 UNK 0.0646 26 H8 -3.8716 3.1804 0.8088 H 1 UNK 0.0622 27 H9 -0.5832 0.6283 1.3600 H 1 UNK 0.0622 28 H10 0.8891 2.3177 0.4199 H 1 UNK 0.0646 @BOND 1 9 8 ar 2 9 4 ar 3 8 7 ar 4 7 6 ar 5 4 3 ar 6 4 5 ar 7 3 2 ar 8 11 12 1 9 5 6 ar 10 5 1 ar 11 12 13 ar 12 12 17 ar 13 13 14 ar 14 2 1 ar 15 17 16 ar 16 1 10 1 17 14 15 ar 18 16 15 ar 19 15 10 1 20 2 18 1 21 6 19 1 22 7 20 1 23 8 21 1 24 9 22 1 25 10 23 1 26 10 24 1 27 13 25 1 28 14 26 1 29 16 27 1 30 17 28 1 @MOLECULE FDBF01452 30 32 0 0 0 SMALL GASTEIGER @ATOM 1 N -3.7510 -0.1400 0.7080 N.ar 1 UNK -0.3076 2 C -3.1900 -1.3030 0.2710 C.ar 1 UNK 0.1943 3 N1 -3.8970 -1.8780 -0.6690 N.ar 1 UNK -0.2146 4 C1 -4.9770 -1.0460 -0.8550 C.ar 1 UNK 0.0909 5 C2 -4.9080 0.0520 -0.0020 C.ar 1 UNK 0.0704 6 C3 -5.8710 1.0620 0.0280 C.ar 1 UNK -0.0360 7 C4 -6.9470 0.9320 -0.8570 C.ar 1 UNK -0.0597 8 C5 -7.0430 -0.1590 -1.7250 C.ar 1 UNK -0.0596 9 C6 -6.0650 -1.1600 -1.7380 C.ar 1 UNK -0.0342 10 C7 -3.2370 0.7430 1.7320 C.3 1 UNK 0.0514 11 F 0.1630 4.6530 -0.4450 F 1 UNK -0.2055 12 C8 -0.6470 3.7210 0.0730 C.ar 1 UNK 0.1234 13 C9 -2.0150 3.9700 0.1850 C.ar 1 UNK -0.0261 14 C10 -2.8590 3.0000 0.7250 C.ar 1 UNK -0.0542 15 C11 -2.3270 1.7900 1.1490 C.ar 1 UNK -0.0275 16 C12 -0.9670 1.5320 1.0420 C.ar 1 UNK -0.0542 17 C13 -0.1230 2.5020 0.5020 C.ar 1 UNK -0.0261 18 N2 -2.0200 -1.7260 0.8240 N.pl3 1 UNK -0.3288 19 H -5.7932 1.8652 0.6713 H 1 UNK 0.0639 20 H1 -7.6832 1.6551 -0.8689 H 1 UNK 0.0618 21 H2 -7.8482 -0.2277 -2.3669 H 1 UNK 0.0618 22 H3 -6.1408 -1.9635 -2.3811 H 1 UNK 0.0639 23 H4 -2.6895 0.1652 2.4470 H 1 UNK 0.0542 24 H5 -4.0646 1.2373 2.1964 H 1 UNK 0.0542 25 H6 -2.4026 4.8724 -0.1319 H 1 UNK 0.0646 26 H7 -3.8716 3.1804 0.8088 H 1 UNK 0.0622 27 H8 -0.5832 0.6283 1.3600 H 1 UNK 0.0622 28 H9 0.8891 2.3177 0.4199 H 1 UNK 0.0646 29 H10 -1.6051 -2.5643 0.5168 H 1 UNK 0.1451 30 H11 -1.5889 -1.1936 1.5311 H 1 UNK 0.1451 @BOND 1 9 8 ar 2 9 4 ar 3 8 7 ar 4 7 6 ar 5 4 3 ar 6 4 5 ar 7 3 2 ar 8 11 12 1 9 5 6 ar 10 5 1 ar 11 12 13 ar 12 12 17 ar 13 13 14 ar 14 2 1 ar 15 2 18 1 16 17 16 ar 17 1 10 1 18 14 15 ar 19 16 15 ar 20 15 10 1 21 6 19 1 22 7 20 1 23 8 21 1 24 9 22 1 25 10 23 1 26 10 24 1 27 13 25 1 28 14 26 1 29 16 27 1 30 17 28 1 31 18 29 1 32 18 30 1 @MOLECULE FDBF01457 15 15 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.3750 65.8490 0.8480 O.3 1 UNK -0.3745 2 C 1.5080 65.6060 -0.2660 C.3 1 UNK 0.0762 3 C1 0.4900 66.7610 -0.1670 C.3 1 UNK 0.1064 4 O1 0.0320 67.1980 -1.4500 O.3 1 UNK -0.3869 5 C2 1.2410 67.8870 0.5710 C.3 1 UNK 0.1064 6 O2 0.5310 68.1830 1.7760 O.3 1 UNK -0.3869 7 C3 2.6160 67.2570 0.8810 C.3 1 UNK 0.0762 8 H 1.0230 64.6564 -0.1767 H 1 UNK 0.0586 9 H1 2.0225 65.5748 -1.2036 H 1 UNK 0.0586 10 H2 -0.3953 66.4535 0.3493 H 1 UNK 0.0643 11 H3 0.7886 67.4948 -1.9795 H 1 UNK 0.2100 12 H4 1.3322 68.7985 0.0181 H 1 UNK 0.0643 13 H5 0.4323 67.3730 2.3004 H 1 UNK 0.2100 14 H6 3.3362 67.5357 0.1404 H 1 UNK 0.0586 15 H7 3.0120 67.5820 1.8204 H 1 UNK 0.0586 @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 7 1 8 2 8 1 9 2 9 1 10 3 10 1 11 4 11 1 12 5 12 1 13 6 13 1 14 7 14 1 15 7 15 1 @MOLECULE FDBF01458 18 18 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.1210 -0.6960 0.0150 C.3 1 UNK -0.0378 2 C1 0.4020 -0.5820 -0.2050 C.3 1 UNK -0.0637 3 C2 -1.6530 -2.1070 -0.2950 C.3 1 UNK 0.0239 4 N -3.0910 -2.2470 -0.0680 N.ar 1 UNK -0.3368 5 C3 -3.7670 -1.7910 1.0130 C.ar 1 UNK 0.0240 6 C4 -5.0710 -2.1560 0.7730 C.ar 1 UNK 0.0454 7 N1 -5.1880 -2.8190 -0.4230 N.ar 1 UNK -0.2441 8 C5 -3.9660 -2.8550 -0.9060 C.ar 1 UNK 0.0959 9 H -1.3394 -0.4628 1.0362 H 1 UNK 0.0280 10 H1 -1.6001 -0.0117 -0.6537 H 1 UNK 0.0280 11 H2 0.9089 -1.2571 0.4524 H 1 UNK 0.0230 12 H3 0.7179 0.4196 -0.0005 H 1 UNK 0.0230 13 H4 0.6353 -0.8294 -1.2195 H 1 UNK 0.0230 14 H5 -1.4482 -2.3290 -1.3215 H 1 UNK 0.0492 15 H6 -1.1601 -2.7844 0.3707 H 1 UNK 0.0492 16 H7 -3.3900 -1.2854 1.8299 H 1 UNK 0.0825 17 H8 -5.8589 -1.9573 1.4093 H 1 UNK 0.0845 18 H9 -3.7067 -3.2893 -1.8055 H 1 UNK 0.1029 @BOND 1 8 7 ar 2 8 4 ar 3 7 6 ar 4 3 4 1 5 3 1 1 6 2 1 1 7 4 5 ar 8 6 5 ar 9 1 9 1 10 1 10 1 11 2 11 1 12 2 12 1 13 2 13 1 14 3 14 1 15 3 15 1 16 5 16 1 17 6 17 1 18 8 18 1 @MOLECULE FDBF01459 16 16 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.1210 -0.6960 0.0150 C.3 1 UNK 0.0087 2 C1 -1.6530 -2.1070 -0.2950 C.3 1 UNK 0.0329 3 S -2.0310 0.4840 -1.0520 S.3 1 UNK -0.1765 4 N -3.0910 -2.2470 -0.0680 N.ar 1 UNK -0.3361 5 C2 -3.7670 -1.7910 1.0130 C.ar 1 UNK 0.0240 6 C3 -5.0710 -2.1560 0.7730 C.ar 1 UNK 0.0454 7 N1 -5.1880 -2.8190 -0.4230 N.ar 1 UNK -0.2441 8 C4 -3.9660 -2.8550 -0.9060 C.ar 1 UNK 0.0959 9 H -1.2886 -0.4608 1.0453 H 1 UNK 0.0391 10 H1 -0.0693 -0.6403 -0.1738 H 1 UNK 0.0391 11 H2 -1.4482 -2.3290 -1.3215 H 1 UNK 0.0500 12 H3 -1.1601 -2.7844 0.3707 H 1 UNK 0.0500 13 H4 -3.3632 0.3944 -0.7936 H 1 UNK 0.1017 14 H5 -3.3900 -1.2854 1.8299 H 1 UNK 0.0825 15 H6 -5.8589 -1.9573 1.4093 H 1 UNK 0.0845 16 H7 -3.7067 -3.2893 -1.8055 H 1 UNK 0.1029 @BOND 1 3 1 1 2 8 7 ar 3 8 4 ar 4 7 6 ar 5 2 4 1 6 2 1 1 7 4 5 ar 8 6 5 ar 9 1 9 1 10 1 10 1 11 2 11 1 12 2 12 1 13 3 13 1 14 5 14 1 15 6 15 1 16 8 16 1 @MOLECULE FDBF01460 12 11 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.1210 -0.6960 0.0150 C.3 1 UNK -0.0034 2 C1 0.4020 -0.5820 -0.2050 C.3 1 UNK -0.0538 3 C2 -1.6530 -2.1070 -0.2950 C.3 1 UNK -0.0538 4 S -2.0310 0.4840 -1.0520 S.3 1 UNK -0.1754 5 H -1.2828 -0.4740 1.0491 H 1 UNK 0.0404 6 H1 0.6314 -0.7942 -1.2284 H 1 UNK 0.0240 7 H2 0.9070 -1.2828 0.4264 H 1 UNK 0.0240 8 H3 0.7237 0.4100 0.0343 H 1 UNK 0.0240 9 H4 -1.4916 -2.3298 -1.3290 H 1 UNK 0.0240 10 H5 -2.7005 -2.1483 -0.0806 H 1 UNK 0.0240 11 H6 -1.1367 -2.8235 0.3091 H 1 UNK 0.0240 12 H7 -1.8078 0.1790 -2.3584 H 1 UNK 0.1019 @BOND 1 4 1 1 2 3 1 1 3 2 1 1 4 1 5 1 5 2 6 1 6 2 7 1 7 2 8 1 8 3 9 1 9 3 10 1 10 3 11 1 11 4 12 1 @MOLECULE FDBF01461 19 19 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.1210 -0.6960 0.0150 C.3 1 UNK 0.0174 2 C1 0.4020 -0.5820 -0.2050 C.3 1 UNK -0.0519 3 C2 -1.6530 -2.1070 -0.2950 C.3 1 UNK 0.0355 4 S -2.0310 0.4840 -1.0520 S.3 1 UNK -0.1734 5 N -3.0910 -2.2470 -0.0680 N.ar 1 UNK -0.3358 6 C3 -3.7670 -1.7910 1.0130 C.ar 1 UNK 0.0240 7 C4 -5.0710 -2.1560 0.7730 C.ar 1 UNK 0.0454 8 N1 -5.1880 -2.8190 -0.4230 N.ar 1 UNK -0.2441 9 C5 -3.9660 -2.8550 -0.9060 C.ar 1 UNK 0.0959 10 H -1.2828 -0.4740 1.0491 H 1 UNK 0.0424 11 H1 0.6314 -0.7942 -1.2284 H 1 UNK 0.0241 12 H2 0.9070 -1.2828 0.4264 H 1 UNK 0.0241 13 H3 0.7237 0.4100 0.0343 H 1 UNK 0.0241 14 H4 -1.4482 -2.3290 -1.3215 H 1 UNK 0.0503 15 H5 -1.1601 -2.7844 0.3707 H 1 UNK 0.0503 16 H6 -1.8078 0.1790 -2.3584 H 1 UNK 0.1020 17 H7 -3.3900 -1.2854 1.8299 H 1 UNK 0.0825 18 H8 -5.8589 -1.9573 1.4093 H 1 UNK 0.0845 19 H9 -3.7067 -3.2893 -1.8055 H 1 UNK 0.1029 @BOND 1 4 1 1 2 9 8 ar 3 9 5 ar 4 8 7 ar 5 3 5 1 6 3 1 1 7 2 1 1 8 5 6 ar 9 7 6 ar 10 1 10 1 11 2 11 1 12 2 12 1 13 2 13 1 14 3 14 1 15 3 15 1 16 4 16 1 17 6 17 1 18 7 18 1 19 9 19 1 @MOLECULE FDBF01462 15 14 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.1210 -0.6960 0.0150 C.3 1 UNK -0.0008 2 C1 0.4020 -0.5820 -0.2050 C.3 1 UNK -0.0445 3 C2 -1.6530 -2.1070 -0.2950 C.3 1 UNK -0.0536 4 C3 1.2720 -1.4930 0.6770 C.3 1 UNK -0.0643 5 S -2.0310 0.4840 -1.0520 S.3 1 UNK -0.1751 6 H -1.2828 -0.4740 1.0491 H 1 UNK 0.0407 7 H1 0.6871 0.4313 -0.0132 H 1 UNK 0.0273 8 H2 0.5761 -0.8978 -1.2124 H 1 UNK 0.0273 9 H3 -1.4916 -2.3298 -1.3290 H 1 UNK 0.0240 10 H4 -2.7005 -2.1483 -0.0806 H 1 UNK 0.0240 11 H5 -1.1367 -2.8235 0.3091 H 1 UNK 0.0240 12 H6 1.1411 -1.2251 1.7046 H 1 UNK 0.0230 13 H7 2.3004 -1.3754 0.4059 H 1 UNK 0.0230 14 H8 0.9798 -2.5124 0.5341 H 1 UNK 0.0230 15 H9 -1.8078 0.1790 -2.3584 H 1 UNK 0.1019 @BOND 1 5 1 1 2 3 1 1 3 2 1 1 4 2 4 1 5 1 6 1 6 2 7 1 7 2 8 1 8 3 9 1 9 3 10 1 10 3 11 1 11 4 12 1 12 4 13 1 13 4 14 1 14 5 15 1 @MOLECULE FDBF01463 21 21 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.1210 -0.6960 0.0150 C.3 1 UNK -0.0352 2 C1 0.4020 -0.5820 -0.2050 C.3 1 UNK -0.0543 3 C2 -1.6530 -2.1070 -0.2950 C.3 1 UNK 0.0241 4 C3 1.2720 -1.4930 0.6770 C.3 1 UNK -0.0652 5 N -3.0910 -2.2470 -0.0680 N.ar 1 UNK -0.3368 6 C4 -3.7670 -1.7910 1.0130 C.ar 1 UNK 0.0240 7 C5 -5.0710 -2.1560 0.7730 C.ar 1 UNK 0.0454 8 N1 -5.1880 -2.8190 -0.4230 N.ar 1 UNK -0.2441 9 C6 -3.9660 -2.8550 -0.9060 C.ar 1 UNK 0.0959 10 H -1.3394 -0.4628 1.0362 H 1 UNK 0.0282 11 H1 -1.6001 -0.0117 -0.6537 H 1 UNK 0.0282 12 H2 0.6871 0.4313 -0.0132 H 1 UNK 0.0263 13 H3 0.5761 -0.8978 -1.2124 H 1 UNK 0.0263 14 H4 -1.4482 -2.3290 -1.3215 H 1 UNK 0.0492 15 H5 -1.1601 -2.7844 0.3707 H 1 UNK 0.0492 16 H6 1.1411 -1.2251 1.7046 H 1 UNK 0.0230 17 H7 2.3004 -1.3754 0.4059 H 1 UNK 0.0230 18 H8 0.9798 -2.5124 0.5341 H 1 UNK 0.0230 19 H9 -3.3900 -1.2854 1.8299 H 1 UNK 0.0825 20 H10 -5.8589 -1.9573 1.4093 H 1 UNK 0.0845 21 H11 -3.7067 -3.2893 -1.8055 H 1 UNK 0.1029 @BOND 1 9 8 ar 2 9 5 ar 3 8 7 ar 4 3 5 1 5 3 1 1 6 2 1 1 7 2 4 1 8 5 6 ar 9 7 6 ar 10 1 10 1 11 1 11 1 12 2 12 1 13 2 13 1 14 3 14 1 15 3 15 1 16 4 16 1 17 4 17 1 18 4 18 1 19 6 19 1 20 7 20 1 21 9 21 1 @MOLECULE FDBF01464 22 22 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 -0.0426 3 C2 -1.6530 -2.1070 -0.2950 C.3 1 UNK 0.0357 4 C3 1.2720 -1.4930 0.6770 C.3 1 UNK -0.0642 5 S -2.0310 0.4840 -1.0520 S.3 1 UNK -0.1731 6 N -3.0910 -2.2470 -0.0680 N.ar 1 UNK -0.3358 7 C4 -3.7670 -1.7910 1.0130 C.ar 1 UNK 0.0240 8 C5 -5.0710 -2.1560 0.7730 C.ar 1 UNK 0.0454 9 N1 -5.1880 -2.8190 -0.4230 N.ar 1 UNK -0.2441 10 C6 -3.9660 -2.8550 -0.9060 C.ar 1 UNK 0.0959 11 H -1.2828 -0.4740 1.0491 H 1 UNK 0.0427 12 H1 0.6871 0.4313 -0.0132 H 1 UNK 0.0274 13 H2 0.5761 -0.8978 -1.2124 H 1 UNK 0.0274 14 H3 -1.4482 -2.3290 -1.3215 H 1 UNK 0.0503 15 H4 -1.1601 -2.7844 0.3707 H 1 UNK 0.0503 16 H5 1.1411 -1.2251 1.7046 H 1 UNK 0.0230 17 H6 2.3004 -1.3754 0.4059 H 1 UNK 0.0230 18 H7 0.9798 -2.5124 0.5341 H 1 UNK 0.0230 19 H8 -1.8078 0.1790 -2.3584 H 1 UNK 0.1020 20 H9 -3.3900 -1.2854 1.8299 H 1 UNK 0.0825 21 H10 -5.8589 -1.9573 1.4093 H 1 UNK 0.0845 22 H11 -3.7067 -3.2893 -1.8055 H 1 UNK 0.1029 @BOND 1 5 1 1 2 10 9 ar 3 10 6 ar 4 9 8 ar 5 3 6 1 6 3 1 1 7 2 1 1 8 2 4 1 9 6 7 ar 10 8 7 ar 11 1 11 1 12 2 12 1 13 2 13 1 14 3 14 1 15 3 15 1 16 4 16 1 17 4 17 1 18 4 18 1 19 5 19 1 20 7 20 1 21 8 21 1 22 10 22 1 @MOLECULE FDBF01465 42 43 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.0120 -0.6920 0.1270 O.3 1 UNK -0.4605 2 C 2.3900 -1.9300 0.5750 C.2 1 UNK 0.3099 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 0.0215 5 C2 0.1860 1.4680 -0.5160 C.3 1 UNK -0.0368 6 C3 -0.2400 2.8400 -1.1170 C.3 1 UNK -0.0248 7 C4 0.9600 3.6280 -1.5720 C.2 1 UNK -0.0809 8 C5 2.2080 3.3920 -1.1460 C.2 1 UNK -0.0621 9 C6 2.5320 2.3700 -0.1670 C.2 1 UNK -0.0447 10 C7 3.8160 2.1060 0.1370 C.2 1 UNK -0.0775 11 C8 4.2640 1.0770 1.1410 C.3 1 UNK -0.0218 12 C9 3.0960 0.4860 1.9510 C.3 1 UNK -0.0091 13 C10 1.8170 0.3020 1.1290 C.3 1 UNK 0.1104 14 C11 -1.0820 3.7110 -0.1790 C.3 1 UNK -0.0589 15 C12 5.0900 -0.0070 0.4430 C.3 1 UNK -0.0588 16 C13 2.5720 -2.9030 -0.5970 C.3 1 UNK 0.0508 17 C14 3.0610 -4.2620 -0.0650 C.3 1 UNK -0.0525 18 C15 3.6580 -2.3360 -1.5300 C.3 1 UNK -0.0525 19 H 0.9993 2.2316 1.2953 H 1 UNK 0.0385 20 H1 0.4916 0.8190 -1.3100 H 1 UNK 0.0278 21 H2 -0.6494 1.0544 0.0093 H 1 UNK 0.0278 22 H3 -0.8630 2.5880 -1.9496 H 1 UNK 0.0341 23 H4 0.8127 4.3923 -2.2496 H 1 UNK 0.0575 24 H5 2.9755 3.9638 -1.5320 H 1 UNK 0.0617 25 H6 4.5456 2.6472 -0.3527 H 1 UNK 0.0578 26 H7 4.8863 1.5689 1.8591 H 1 UNK 0.0342 27 H8 3.3954 -0.4685 2.3307 H 1 UNK 0.0307 28 H9 2.8712 1.1803 2.7335 H 1 UNK 0.0307 29 H10 1.0420 -0.0217 1.7919 H 1 UNK 0.0740 30 H11 -0.4960 3.9881 0.6723 H 1 UNK 0.0235 31 H12 -1.9412 3.1607 0.1433 H 1 UNK 0.0235 32 H13 -1.3968 4.5924 -0.6975 H 1 UNK 0.0235 33 H14 4.4813 -0.5093 -0.2795 H 1 UNK 0.0235 34 H15 5.4383 -0.7124 1.1682 H 1 UNK 0.0235 35 H16 5.9276 0.4433 -0.0475 H 1 UNK 0.0235 36 H17 1.6434 -3.0257 -1.1143 H 1 UNK 0.0408 37 H18 3.9893 -4.1301 0.4505 H 1 UNK 0.0237 38 H19 3.2004 -4.9364 -0.8840 H 1 UNK 0.0237 39 H20 2.3332 -4.6643 0.6083 H 1 UNK 0.0237 40 H21 4.5727 -2.2245 -0.9862 H 1 UNK 0.0237 41 H22 3.3460 -1.3826 -1.9024 H 1 UNK 0.0237 42 H23 3.8098 -3.0068 -2.3497 H 1 UNK 0.0237 @BOND 1 7 8 2 2 7 6 1 3 18 16 1 4 8 9 1 5 6 5 1 6 6 14 1 7 16 17 1 8 16 2 1 9 5 4 1 10 9 10 2 11 9 4 1 12 1 2 1 13 1 13 1 14 10 11 1 15 15 11 1 16 4 13 1 17 2 3 2 18 13 12 1 19 11 12 1 20 4 19 1 21 5 20 1 22 5 21 1 23 6 22 1 24 7 23 1 25 8 24 1 26 10 25 1 27 11 26 1 28 12 27 1 29 12 28 1 30 13 29 1 31 14 30 1 32 14 31 1 33 14 32 1 34 15 33 1 35 15 34 1 36 15 35 1 37 16 36 1 38 17 37 1 39 17 38 1 40 17 39 1 41 18 40 1 42 18 41 1 43 18 42 1 @MOLECULE FDBF01466 45 46 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.0070 0.7190 0.0870 C.3 1 UNK -0.0612 2 O 2.0120 -0.6920 0.1270 O.3 1 UNK -0.4605 3 C1 2.3900 -1.9300 0.5750 C.2 1 UNK 0.3099 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 0.0241 6 C3 0.1860 1.4680 -0.5160 C.3 1 UNK -0.0277 7 C4 -0.2400 2.8400 -1.1170 C.3 1 UNK -0.0222 8 C5 0.9600 3.6280 -1.5720 C.2 1 UNK -0.0806 9 C6 2.2080 3.3920 -1.1460 C.2 1 UNK -0.0621 10 C7 2.5320 2.3700 -0.1670 C.2 1 UNK -0.0445 11 C8 3.8160 2.1060 0.1370 C.2 1 UNK -0.0775 12 C9 4.2640 1.0770 1.1410 C.3 1 UNK -0.0218 13 C10 3.0960 0.4860 1.9510 C.3 1 UNK -0.0090 14 C11 1.8170 0.3020 1.1290 C.3 1 UNK 0.1106 15 C12 -1.0820 3.7110 -0.1790 C.3 1 UNK -0.0587 16 C13 5.0900 -0.0070 0.4430 C.3 1 UNK -0.0588 17 C14 2.5720 -2.9030 -0.5970 C.3 1 UNK 0.0508 18 C15 3.0610 -4.2620 -0.0650 C.3 1 UNK -0.0525 19 C16 3.6580 -2.3360 -1.5300 C.3 1 UNK -0.0525 20 H -1.7829 0.6359 -0.6451 H 1 UNK 0.0233 21 H1 -1.3738 1.2571 0.9360 H 1 UNK 0.0233 22 H2 -0.6974 -0.2590 0.3911 H 1 UNK 0.0233 23 H3 0.9993 2.2316 1.2953 H 1 UNK 0.0387 24 H4 0.5475 0.8558 -1.3157 H 1 UNK 0.0311 25 H5 -0.8630 2.5880 -1.9496 H 1 UNK 0.0343 26 H6 0.8127 4.3923 -2.2496 H 1 UNK 0.0575 27 H7 2.9755 3.9638 -1.5320 H 1 UNK 0.0617 28 H8 4.5456 2.6472 -0.3527 H 1 UNK 0.0578 29 H9 4.8863 1.5689 1.8591 H 1 UNK 0.0342 30 H10 3.3954 -0.4685 2.3307 H 1 UNK 0.0307 31 H11 2.8712 1.1803 2.7335 H 1 UNK 0.0307 32 H12 1.0420 -0.0217 1.7919 H 1 UNK 0.0740 33 H13 -0.4960 3.9881 0.6723 H 1 UNK 0.0235 34 H14 -1.9412 3.1607 0.1433 H 1 UNK 0.0235 35 H15 -1.3968 4.5924 -0.6975 H 1 UNK 0.0235 36 H16 4.4813 -0.5093 -0.2795 H 1 UNK 0.0235 37 H17 5.4383 -0.7124 1.1682 H 1 UNK 0.0235 38 H18 5.9276 0.4433 -0.0475 H 1 UNK 0.0235 39 H19 1.6434 -3.0257 -1.1143 H 1 UNK 0.0408 40 H20 3.9893 -4.1301 0.4505 H 1 UNK 0.0237 41 H21 3.2004 -4.9364 -0.8840 H 1 UNK 0.0237 42 H22 2.3332 -4.6643 0.6083 H 1 UNK 0.0237 43 H23 4.5727 -2.2245 -0.9862 H 1 UNK 0.0237 44 H24 3.3460 -1.3826 -1.9024 H 1 UNK 0.0237 45 H25 3.8098 -3.0068 -2.3497 H 1 UNK 0.0237 @BOND 1 8 9 2 2 8 7 1 3 19 17 1 4 9 10 1 5 7 6 1 6 7 15 1 7 17 18 1 8 17 3 1 9 6 1 1 10 6 5 1 11 10 11 2 12 10 5 1 13 2 3 1 14 2 14 1 15 11 12 1 16 16 12 1 17 5 14 1 18 3 4 2 19 14 13 1 20 12 13 1 21 1 20 1 22 1 21 1 23 1 22 1 24 5 23 1 25 6 24 1 26 7 25 1 27 8 26 1 28 9 27 1 29 11 28 1 30 12 29 1 31 13 30 1 32 13 31 1 33 14 32 1 34 15 33 1 35 15 34 1 36 15 35 1 37 16 36 1 38 16 37 1 39 16 38 1 40 17 39 1 41 18 40 1 42 18 41 1 43 18 42 1 44 19 43 1 45 19 44 1 46 19 45 1 @MOLECULE FDBF01467 22 22 0 0 0 SMALL GASTEIGER @ATOM 1 C 6.3410 -1.8650 -0.5840 C.ar 1 UNK -0.0476 2 C1 5.4070 -0.8300 -0.4890 C.ar 1 UNK -0.0579 3 C2 5.8420 0.4960 -0.4120 C.ar 1 UNK -0.0494 4 C3 7.2090 0.7890 -0.4350 C.ar 1 UNK 0.0365 5 C4 8.1390 -0.2490 -0.5360 C.ar 1 UNK -0.0494 6 C5 7.7070 -1.5750 -0.6120 C.ar 1 UNK -0.0579 7 C6 5.6520 -3.8460 0.7690 C.3 1 UNK -0.0613 8 C7 5.8700 -3.3120 -0.6590 C.3 1 UNK -0.0305 9 O 6.8550 3.1110 -0.2630 O.2 1 UNK -0.2704 10 C8 7.6860 2.2210 -0.3510 C.2 1 UNK 0.2415 11 N 9.0110 2.4660 -0.3770 N.am 1 UNK -0.3253 12 H 4.3976 -1.0444 -0.4757 H 1 UNK 0.0620 13 H1 5.1527 1.2605 -0.3380 H 1 UNK 0.0625 14 H2 9.1484 -0.0351 -0.5545 H 1 UNK 0.0625 15 H3 8.3961 -2.3394 -0.6887 H 1 UNK 0.0620 16 H4 5.3209 -4.8625 0.7230 H 1 UNK 0.0233 17 H5 4.9118 -3.2518 1.2629 H 1 UNK 0.0233 18 H6 6.5718 -3.7948 1.3132 H 1 UNK 0.0233 19 H7 6.6108 -3.9047 -1.1539 H 1 UNK 0.0311 20 H8 4.9526 -3.3644 -1.2073 H 1 UNK 0.0311 21 H9 9.6484 1.7191 -0.4489 H 1 UNK 0.1453 22 H10 9.3415 3.3918 -0.3241 H 1 UNK 0.1453 @BOND 1 8 1 1 2 8 7 1 3 6 1 ar 4 6 5 ar 5 1 2 ar 6 5 4 ar 7 2 3 ar 8 4 3 ar 9 4 10 1 10 11 10 am 11 10 9 2 12 2 12 1 13 3 13 1 14 5 14 1 15 6 15 1 16 7 16 1 17 7 17 1 18 7 18 1 19 8 19 1 20 8 20 1 21 11 21 1 22 11 22 1 @MOLECULE FDBF01468 17 18 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 0.1503 3 N 1.8220 -0.1670 1.2000 N.ar 1 UNK -0.3444 4 C1 0.7020 0.3130 0.5720 C.ar 1 UNK 0.0667 5 C2 1.1540 0.7160 -0.6820 C.ar 1 UNK 0.0888 6 N1 2.5050 0.4870 -0.8110 N.ar 1 UNK -0.2359 7 C3 2.8720 -0.0420 0.3340 C.ar 1 UNK 0.0944 8 C4 0.2390 1.2660 -1.5960 C.ar 1 UNK -0.0336 9 C5 -1.1010 1.3890 -1.2080 C.ar 1 UNK -0.0494 10 C6 -1.5240 0.9770 0.0580 C.ar 1 UNK 0.0162 11 C7 -0.6280 0.4270 0.9800 C.ar 1 UNK -0.0261 12 H -3.5748 0.3478 0.2127 H 1 UNK 0.1081 13 H1 1.8628 -0.5359 2.1119 H 1 UNK 0.1668 14 H2 3.8386 -0.3292 0.5536 H 1 UNK 0.1027 15 H3 0.5476 1.5723 -2.5319 H 1 UNK 0.0640 16 H4 -1.7863 1.7900 -1.8673 H 1 UNK 0.0625 17 H5 -0.9351 0.1204 1.9163 H 1 UNK 0.0646 @BOND 1 8 9 ar 2 8 5 ar 3 9 10 ar 4 6 5 ar 5 6 7 ar 6 5 4 ar 7 10 2 1 8 10 11 ar 9 7 3 ar 10 2 1 2 11 4 11 ar 12 4 3 ar 13 2 12 1 14 3 13 1 15 7 14 1 16 8 15 1 17 9 16 1 18 11 17 1 @MOLECULE FDBF01469 17 17 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.4110 -0.8360 0.1240 C.ar 1 UNK 0.0171 2 C1 0.6040 0.4050 0.6860 C.ar 1 UNK -0.0513 3 C2 1.9070 0.8180 0.9650 C.ar 1 UNK -0.0611 4 C3 2.9820 -0.0220 0.6730 C.ar 1 UNK -0.0617 5 C4 2.7530 -1.2750 0.1040 C.ar 1 UNK -0.0611 6 C5 1.4500 -1.6880 -0.1750 C.ar 1 UNK -0.0513 7 C6 -2.1340 -0.3380 0.1570 C.3 1 UNK -0.0014 8 O -1.1680 -2.3840 -0.6750 O.2 1 UNK -0.2924 9 C7 -0.9830 -1.2780 -0.1730 C.2 1 UNK 0.1601 10 H -0.1990 1.0180 0.8969 H 1 UNK 0.0624 11 H1 2.0756 1.7445 1.3872 H 1 UNK 0.0618 12 H2 3.9462 0.2835 0.8779 H 1 UNK 0.0618 13 H3 3.5481 -1.8969 -0.1107 H 1 UNK 0.0618 14 H4 1.2689 -2.6124 -0.5965 H 1 UNK 0.0624 15 H5 -3.0604 -0.7995 -0.1143 H 1 UNK 0.0309 16 H6 -2.0168 0.5747 -0.3890 H 1 UNK 0.0309 17 H7 -2.1338 -0.1285 1.2063 H 1 UNK 0.0309 @BOND 1 8 9 2 2 6 5 ar 3 6 1 ar 4 9 1 1 5 9 7 1 6 5 4 ar 7 1 2 ar 8 4 3 ar 9 2 3 ar 10 2 10 1 11 3 11 1 12 4 12 1 13 5 13 1 14 6 14 1 15 7 15 1 16 7 16 1 17 7 17 1 @MOLECULE FDBF01470 18 18 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.4110 -0.8360 0.1240 C.ar 1 UNK 0.0173 2 C1 0.6040 0.4050 0.6860 C.ar 1 UNK -0.0478 3 C2 1.9070 0.8180 0.9650 C.ar 1 UNK -0.0195 4 C3 2.9820 -0.0220 0.6730 C.ar 1 UNK 0.1169 5 C4 2.7530 -1.2750 0.1040 C.ar 1 UNK -0.0195 6 C5 1.4500 -1.6880 -0.1750 C.ar 1 UNK -0.0478 7 C6 -2.1340 -0.3380 0.1570 C.3 1 UNK -0.0014 8 O 4.2530 0.3800 0.9470 O.3 1 UNK -0.5068 9 O1 -1.1680 -2.3840 -0.6750 O.2 1 UNK -0.2924 10 C7 -0.9830 -1.2780 -0.1730 C.2 1 UNK 0.1601 11 H -0.1990 1.0180 0.8969 H 1 UNK 0.0626 12 H1 2.0756 1.7445 1.3872 H 1 UNK 0.0654 13 H2 3.5481 -1.8969 -0.1107 H 1 UNK 0.0654 14 H3 1.2689 -2.6124 -0.5965 H 1 UNK 0.0626 15 H4 -3.0604 -0.7995 -0.1143 H 1 UNK 0.0309 16 H5 -2.0168 0.5747 -0.3890 H 1 UNK 0.0309 17 H6 -2.1338 -0.1285 1.2063 H 1 UNK 0.0309 18 H7 4.9752 -0.1839 0.7510 H 1 UNK 0.2921 @BOND 1 9 10 2 2 6 5 ar 3 6 1 ar 4 10 1 1 5 10 7 1 6 5 4 ar 7 1 2 ar 8 4 8 1 9 4 3 ar 10 2 3 ar 11 2 11 1 12 3 12 1 13 5 13 1 14 6 14 1 15 7 15 1 16 7 16 1 17 7 17 1 18 8 18 1 @MOLECULE FDBF01471 26 26 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.1340 -0.3380 0.1570 C.3 1 UNK 0.0430 2 C1 -3.4910 -0.9470 -0.1930 C.3 1 UNK -0.0254 3 N -4.5820 -0.0370 0.1550 N.4 1 UNK 0.2355 4 C2 -5.8830 -0.6830 -0.0700 C.3 1 UNK -0.0319 5 C3 -7.0340 0.2380 0.3360 C.3 1 UNK -0.0123 6 C4 -6.9580 1.5750 -0.3930 C.3 1 UNK -0.0434 7 C5 -5.5770 2.1970 -0.2210 C.3 1 UNK -0.0123 8 C6 -4.4710 1.2140 -0.6090 C.3 1 UNK -0.0319 9 O -1.1680 -2.3840 -0.6750 O.2 1 UNK -0.3008 10 C7 -0.9830 -1.2780 -0.1730 C.2 1 UNK 0.1253 11 H -2.1129 -0.1210 1.2046 H 1 UNK 0.0391 12 H1 -2.0113 0.5509 -0.4258 H 1 UNK 0.0391 13 H2 -3.5240 -1.1465 -1.2437 H 1 UNK 0.0818 14 H3 -3.6118 -1.8517 0.3655 H 1 UNK 0.0818 15 H4 -4.5126 0.1923 1.1465 H 1 UNK 0.2033 16 H5 -5.9324 -1.5804 0.5106 H 1 UNK 0.0814 17 H6 -5.9765 -0.9034 -1.1129 H 1 UNK 0.0814 18 H7 -7.9620 -0.2375 0.0960 H 1 UNK 0.0317 19 H8 -6.9637 0.4225 1.3876 H 1 UNK 0.0317 20 H9 -7.1474 1.4198 -1.4346 H 1 UNK 0.0269 21 H10 -7.6904 2.2371 0.0195 H 1 UNK 0.0269 22 H11 -5.5058 3.0647 -0.8431 H 1 UNK 0.0317 23 H12 -5.4505 2.4575 0.8091 H 1 UNK 0.0317 24 H13 -3.5199 1.6618 -0.4097 H 1 UNK 0.0814 25 H14 -4.5690 0.9861 -1.6498 H 1 UNK 0.0814 26 H15 -0.0173 -0.9769 0.0313 H 1 UNK 0.1028 @BOND 1 9 10 2 2 8 7 1 3 8 3 1 4 6 7 1 5 6 5 1 6 2 3 1 7 2 1 1 8 10 1 1 9 4 3 1 10 4 5 1 11 1 11 1 12 1 12 1 13 2 13 1 14 2 14 1 15 3 15 1 16 4 16 1 17 4 17 1 18 5 18 1 19 5 19 1 20 6 20 1 21 6 21 1 22 7 22 1 23 7 23 1 24 8 24 1 25 8 25 1 26 10 26 1 @MOLECULE FDBF01472 20 20 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.4110 -0.8360 0.1240 C.ar 1 UNK 0.0174 2 C1 0.6040 0.4050 0.6860 C.ar 1 UNK -0.0513 3 C2 1.9070 0.8180 0.9650 C.ar 1 UNK -0.0611 4 C3 2.9820 -0.0220 0.6730 C.ar 1 UNK -0.0617 5 C4 2.7530 -1.2750 0.1040 C.ar 1 UNK -0.0611 6 C5 1.4500 -1.6880 -0.1750 C.ar 1 UNK -0.0513 7 C6 -2.1340 -0.3380 0.1570 C.3 1 UNK 0.0076 8 C7 -3.4910 -0.9470 -0.1930 C.3 1 UNK -0.0582 9 O -1.1680 -2.3840 -0.6750 O.2 1 UNK -0.2921 10 C8 -0.9830 -1.2780 -0.1730 C.2 1 UNK 0.1629 11 H -0.1990 1.0180 0.8969 H 1 UNK 0.0624 12 H1 2.0756 1.7445 1.3872 H 1 UNK 0.0618 13 H2 3.9462 0.2835 0.8779 H 1 UNK 0.0618 14 H3 3.5481 -1.8969 -0.1107 H 1 UNK 0.0618 15 H4 1.2689 -2.6124 -0.5965 H 1 UNK 0.0624 16 H5 -2.1129 -0.1210 1.2046 H 1 UNK 0.0342 17 H6 -2.0113 0.5509 -0.4258 H 1 UNK 0.0342 18 H7 -3.6391 -1.8399 0.3777 H 1 UNK 0.0234 19 H8 -3.5180 -1.1821 -1.2365 H 1 UNK 0.0234 20 H9 -4.2662 -0.2455 0.0347 H 1 UNK 0.0234 @BOND 1 9 10 2 2 8 7 1 3 6 5 ar 4 6 1 ar 5 10 1 1 6 10 7 1 7 5 4 ar 8 1 2 ar 9 4 3 ar 10 2 3 ar 11 2 11 1 12 3 12 1 13 4 13 1 14 5 14 1 15 6 15 1 16 7 16 1 17 7 17 1 18 8 18 1 19 8 19 1 20 8 20 1 @MOLECULE FDBF01473 21 21 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.4110 -0.8360 0.1240 C.ar 1 UNK 0.0176 2 C1 0.6040 0.4050 0.6860 C.ar 1 UNK -0.0478 3 C2 1.9070 0.8180 0.9650 C.ar 1 UNK -0.0195 4 C3 2.9820 -0.0220 0.6730 C.ar 1 UNK 0.1169 5 C4 2.7530 -1.2750 0.1040 C.ar 1 UNK -0.0195 6 C5 1.4500 -1.6880 -0.1750 C.ar 1 UNK -0.0478 7 C6 -2.1340 -0.3380 0.1570 C.3 1 UNK 0.0076 8 C7 -3.4910 -0.9470 -0.1930 C.3 1 UNK -0.0582 9 O 4.2530 0.3800 0.9470 O.3 1 UNK -0.5068 10 O1 -1.1680 -2.3840 -0.6750 O.2 1 UNK -0.2921 11 C8 -0.9830 -1.2780 -0.1730 C.2 1 UNK 0.1629 12 H -0.1990 1.0180 0.8969 H 1 UNK 0.0626 13 H1 2.0756 1.7445 1.3872 H 1 UNK 0.0654 14 H2 3.5481 -1.8969 -0.1107 H 1 UNK 0.0654 15 H3 1.2689 -2.6124 -0.5965 H 1 UNK 0.0626 16 H4 -2.1129 -0.1210 1.2046 H 1 UNK 0.0342 17 H5 -2.0113 0.5509 -0.4258 H 1 UNK 0.0342 18 H6 -3.6391 -1.8399 0.3777 H 1 UNK 0.0234 19 H7 -3.5180 -1.1821 -1.2365 H 1 UNK 0.0234 20 H8 -4.2662 -0.2455 0.0347 H 1 UNK 0.0234 21 H9 4.9752 -0.1839 0.7510 H 1 UNK 0.2921 @BOND 1 10 11 2 2 8 7 1 3 6 5 ar 4 6 1 ar 5 11 1 1 6 11 7 1 7 5 4 ar 8 1 2 ar 9 4 9 1 10 4 3 ar 11 2 3 ar 12 2 12 1 13 3 13 1 14 5 14 1 15 6 15 1 16 7 16 1 17 7 17 1 18 8 18 1 19 8 19 1 20 8 20 1 21 9 21 1 @MOLECULE FDBF01474 21 21 0 0 0 SMALL GASTEIGER @ATOM 1 C 5.2880 -0.1250 0.1050 C.3 1 UNK 0.0788 2 C1 0.4110 -0.8360 0.1240 C.ar 1 UNK 0.0173 3 C2 0.6040 0.4050 0.6860 C.ar 1 UNK -0.0478 4 C3 1.9070 0.8180 0.9650 C.ar 1 UNK -0.0193 5 C4 2.9820 -0.0220 0.6730 C.ar 1 UNK 0.1201 6 C5 2.7530 -1.2750 0.1040 C.ar 1 UNK -0.0193 7 C6 1.4500 -1.6880 -0.1750 C.ar 1 UNK -0.0478 8 C7 -2.1340 -0.3380 0.1570 C.3 1 UNK -0.0014 9 O 4.2530 0.3800 0.9470 O.3 1 UNK -0.4951 10 O1 -1.1680 -2.3840 -0.6750 O.2 1 UNK -0.2924 11 C8 -0.9830 -1.2780 -0.1730 C.2 1 UNK 0.1601 12 H 6.2312 0.2653 0.4260 H 1 UNK 0.0660 13 H1 5.1035 0.1743 -0.9056 H 1 UNK 0.0660 14 H2 5.3056 -1.1933 0.1631 H 1 UNK 0.0660 15 H3 -0.1990 1.0180 0.8969 H 1 UNK 0.0626 16 H4 2.0756 1.7445 1.3872 H 1 UNK 0.0654 17 H5 3.5481 -1.8969 -0.1107 H 1 UNK 0.0654 18 H6 1.2689 -2.6124 -0.5965 H 1 UNK 0.0626 19 H7 -3.0604 -0.7995 -0.1143 H 1 UNK 0.0309 20 H8 -2.0168 0.5747 -0.3890 H 1 UNK 0.0309 21 H9 -2.1338 -0.1285 1.2063 H 1 UNK 0.0309 @BOND 1 10 11 2 2 7 6 ar 3 7 2 ar 4 11 2 1 5 11 8 1 6 6 5 ar 7 1 9 1 8 2 3 ar 9 5 9 1 10 5 4 ar 11 3 4 ar 12 1 12 1 13 1 13 1 14 1 14 1 15 3 15 1 16 4 16 1 17 6 17 1 18 7 18 1 19 8 19 1 20 8 20 1 21 8 21 1 @MOLECULE FDBF01475 24 24 0 0 0 SMALL GASTEIGER @ATOM 1 C 5.2880 -0.1250 0.1050 C.3 1 UNK 0.0788 2 C1 0.4110 -0.8360 0.1240 C.ar 1 UNK 0.0176 3 C2 0.6040 0.4050 0.6860 C.ar 1 UNK -0.0478 4 C3 1.9070 0.8180 0.9650 C.ar 1 UNK -0.0193 5 C4 2.9820 -0.0220 0.6730 C.ar 1 UNK 0.1201 6 C5 2.7530 -1.2750 0.1040 C.ar 1 UNK -0.0193 7 C6 1.4500 -1.6880 -0.1750 C.ar 1 UNK -0.0478 8 C7 -2.1340 -0.3380 0.1570 C.3 1 UNK 0.0076 9 C8 -3.4910 -0.9470 -0.1930 C.3 1 UNK -0.0582 10 O 4.2530 0.3800 0.9470 O.3 1 UNK -0.4951 11 O1 -1.1680 -2.3840 -0.6750 O.2 1 UNK -0.2921 12 C9 -0.9830 -1.2780 -0.1730 C.2 1 UNK 0.1629 13 H 6.2312 0.2653 0.4260 H 1 UNK 0.0660 14 H1 5.1035 0.1743 -0.9056 H 1 UNK 0.0660 15 H2 5.3056 -1.1933 0.1631 H 1 UNK 0.0660 16 H3 -0.1990 1.0180 0.8969 H 1 UNK 0.0626 17 H4 2.0756 1.7445 1.3872 H 1 UNK 0.0654 18 H5 3.5481 -1.8969 -0.1107 H 1 UNK 0.0654 19 H6 1.2689 -2.6124 -0.5965 H 1 UNK 0.0626 20 H7 -2.1129 -0.1210 1.2046 H 1 UNK 0.0342 21 H8 -2.0113 0.5509 -0.4258 H 1 UNK 0.0342 22 H9 -3.6391 -1.8399 0.3777 H 1 UNK 0.0234 23 H10 -3.5180 -1.1821 -1.2365 H 1 UNK 0.0234 24 H11 -4.2662 -0.2455 0.0347 H 1 UNK 0.0234 @BOND 1 11 12 2 2 9 8 1 3 7 6 ar 4 7 2 ar 5 12 2 1 6 12 8 1 7 6 5 ar 8 1 10 1 9 2 3 ar 10 5 10 1 11 5 4 ar 12 3 4 ar 13 1 13 1 14 1 14 1 15 1 15 1 16 3 16 1 17 4 17 1 18 6 18 1 19 7 19 1 20 8 20 1 21 8 21 1 22 9 22 1 23 9 23 1 24 9 24 1 @MOLECULE FDBF01476 24 24 0 0 0 SMALL GASTEIGER @ATOM 1 C 5.2880 -0.1250 0.1050 C.3 1 UNK 0.0868 2 C1 6.4170 0.8950 0.0490 C.3 1 UNK -0.0307 3 C2 0.4110 -0.8360 0.1240 C.ar 1 UNK 0.0173 4 C3 0.6040 0.4050 0.6860 C.ar 1 UNK -0.0478 5 C4 1.9070 0.8180 0.9650 C.ar 1 UNK -0.0193 6 C5 2.9820 -0.0220 0.6730 C.ar 1 UNK 0.1205 7 C6 2.7530 -1.2750 0.1040 C.ar 1 UNK -0.0193 8 C7 1.4500 -1.6880 -0.1750 C.ar 1 UNK -0.0478 9 C8 -2.1340 -0.3380 0.1570 C.3 1 UNK -0.0014 10 O 4.2530 0.3800 0.9470 O.3 1 UNK -0.4922 11 O1 -1.1680 -2.3840 -0.6750 O.2 1 UNK -0.2924 12 C9 -0.9830 -1.2780 -0.1730 C.2 1 UNK 0.1601 13 H 5.6565 -1.0477 0.5021 H 1 UNK 0.0694 14 H1 4.9045 -0.2969 -0.8790 H 1 UNK 0.0694 15 H2 6.7958 1.0623 1.0356 H 1 UNK 0.0262 16 H3 6.0466 1.8154 -0.3516 H 1 UNK 0.0262 17 H4 7.2020 0.5241 -0.5764 H 1 UNK 0.0262 18 H5 -0.1990 1.0180 0.8969 H 1 UNK 0.0626 19 H6 2.0756 1.7445 1.3872 H 1 UNK 0.0654 20 H7 3.5481 -1.8969 -0.1107 H 1 UNK 0.0654 21 H8 1.2689 -2.6124 -0.5965 H 1 UNK 0.0626 22 H9 -3.0604 -0.7995 -0.1143 H 1 UNK 0.0309 23 H10 -2.0168 0.5747 -0.3890 H 1 UNK 0.0309 24 H11 -2.1338 -0.1285 1.2063 H 1 UNK 0.0309 @BOND 1 11 12 2 2 8 7 ar 3 8 3 ar 4 12 3 1 5 12 9 1 6 2 1 1 7 7 6 ar 8 1 10 1 9 3 4 ar 10 6 10 1 11 6 5 ar 12 4 5 ar 13 1 13 1 14 1 14 1 15 2 15 1 16 2 16 1 17 2 17 1 18 4 18 1 19 5 19 1 20 7 20 1 21 8 21 1 22 9 22 1 23 9 23 1 24 9 24 1 @MOLECULE FDBF01477 14 13 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.0190 0.5520 -1.0570 O.3 1 UNK -0.4668 2 C 0.1490 1.9030 -1.1950 C.2 1 UNK 0.2943 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 0.0919 5 C2 0.0830 -1.5280 0.1910 C.3 1 UNK -0.0214 6 C3 0.2940 -2.2150 1.5550 C.3 1 UNK -0.0622 7 H -0.0421 2.2983 -2.1289 H 1 UNK 0.1512 8 H1 -0.3814 0.4718 0.9666 H 1 UNK 0.0697 9 H2 1.2887 0.2811 0.5614 H 1 UNK 0.0697 10 H3 0.7805 -1.9373 -0.5096 H 1 UNK 0.0295 11 H4 -0.9291 -1.7064 -0.1069 H 1 UNK 0.0295 12 H5 1.2999 -2.0554 1.8829 H 1 UNK 0.0231 13 H6 0.1131 -3.2651 1.4573 H 1 UNK 0.0231 14 H7 -0.3846 -1.8013 2.2715 H 1 UNK 0.0231 @BOND 1 2 1 1 2 2 3 2 3 1 4 1 4 5 4 1 5 5 6 1 6 2 7 1 7 4 8 1 8 4 9 1 9 5 10 1 10 5 11 1 11 6 12 1 12 6 13 1 13 6 14 1 @MOLECULE FDBF01478 18 18 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.7390 0.3770 0.6550 C.ar 1 UNK -0.0103 2 C1 2.6880 0.4430 -0.3330 C.ar 1 UNK -0.0554 3 C2 4.0000 0.7480 0.0300 C.ar 1 UNK -0.0614 4 C3 4.3190 0.9760 1.3690 C.ar 1 UNK -0.0617 5 C4 3.3250 0.9000 2.3450 C.ar 1 UNK -0.0614 6 C5 2.0140 0.5950 1.9820 C.ar 1 UNK -0.0554 7 O 0.0190 0.5520 -1.0570 O.3 1 UNK -0.4621 8 C6 0.1490 1.9030 -1.1950 C.2 1 UNK 0.2946 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 0.1173 11 H 2.4380 0.2715 -1.3194 H 1 UNK 0.0621 12 H1 4.7350 0.8050 -0.6922 H 1 UNK 0.0618 13 H2 5.2898 1.2008 1.6373 H 1 UNK 0.0618 14 H3 3.5602 1.0695 3.3354 H 1 UNK 0.0618 15 H4 1.2688 0.5346 2.6933 H 1 UNK 0.0621 16 H5 -0.0421 2.2983 -2.1289 H 1 UNK 0.1512 17 H6 0.1610 -1.0219 0.2577 H 1 UNK 0.0749 18 H7 -0.3815 0.4869 0.9571 H 1 UNK 0.0749 @BOND 1 8 7 1 2 8 9 2 3 7 10 1 4 2 3 ar 5 2 1 ar 6 3 4 ar 7 10 1 1 8 1 6 ar 9 4 5 ar 10 6 5 ar 11 2 11 1 12 3 12 1 13 4 13 1 14 5 14 1 15 6 15 1 16 8 16 1 17 10 17 1 18 10 18 1 @MOLECULE FDBF01479 21 21 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.7390 0.3770 0.6550 C.ar 1 UNK -0.0075 2 C1 2.6880 0.4430 -0.3330 C.ar 1 UNK -0.0551 3 C2 4.0000 0.7480 0.0300 C.ar 1 UNK -0.0614 4 C3 4.3190 0.9760 1.3690 C.ar 1 UNK -0.0617 5 C4 3.3250 0.9000 2.3450 C.ar 1 UNK -0.0614 6 C5 2.0140 0.5950 1.9820 C.ar 1 UNK -0.0551 7 O 0.0190 0.5520 -1.0570 O.3 1 UNK -0.4590 8 C6 0.1490 1.9030 -1.1950 C.2 1 UNK 0.2948 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 0.1250 11 C8 -0.7080 0.7170 1.2470 C.3 1 UNK -0.0234 12 H 2.4380 0.2715 -1.3194 H 1 UNK 0.0621 13 H1 4.7350 0.8050 -0.6922 H 1 UNK 0.0618 14 H2 5.2898 1.2008 1.6373 H 1 UNK 0.0618 15 H3 3.5602 1.0695 3.3354 H 1 UNK 0.0618 16 H4 1.2688 0.5346 2.6933 H 1 UNK 0.0621 17 H5 -0.0421 2.2983 -2.1289 H 1 UNK 0.1512 18 H6 0.1758 -1.0234 0.2781 H 1 UNK 0.0782 19 H7 -0.5796 1.7787 1.2134 H 1 UNK 0.0269 20 H8 -0.5188 0.3661 2.2399 H 1 UNK 0.0269 21 H9 -1.7105 0.4699 0.9664 H 1 UNK 0.0269 @BOND 1 8 7 1 2 8 9 2 3 7 10 1 4 2 3 ar 5 2 1 ar 6 3 4 ar 7 10 1 1 8 10 11 1 9 1 6 ar 10 4 5 ar 11 6 5 ar 12 2 12 1 13 3 13 1 14 4 14 1 15 5 15 1 16 6 16 1 17 8 17 1 18 10 18 1 19 11 19 1 20 11 20 1 21 11 21 1 @MOLECULE FDBF01480 17 16 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.0190 0.5520 -1.0570 O.3 1 UNK -0.4638 2 C 0.1490 1.9030 -1.1950 C.2 1 UNK 0.2945 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 0.0998 5 C2 -0.7080 0.7170 1.2470 C.3 1 UNK -0.0277 6 C3 0.0830 -1.5280 0.1910 C.3 1 UNK -0.0188 7 C4 0.2940 -2.2150 1.5550 C.3 1 UNK -0.0619 8 H -0.0421 2.2983 -2.1289 H 1 UNK 0.1512 9 H1 1.2877 0.2473 0.5885 H 1 UNK 0.0731 10 H2 -1.7112 0.5208 0.9309 H 1 UNK 0.0265 11 H3 -0.5380 1.7733 1.2591 H 1 UNK 0.0265 12 H4 -0.5597 0.3206 2.2297 H 1 UNK 0.0265 13 H5 0.7805 -1.9373 -0.5096 H 1 UNK 0.0298 14 H6 -0.9291 -1.7064 -0.1069 H 1 UNK 0.0298 15 H7 1.2999 -2.0554 1.8829 H 1 UNK 0.0231 16 H8 0.1131 -3.2651 1.4573 H 1 UNK 0.0231 17 H9 -0.3846 -1.8013 2.2715 H 1 UNK 0.0231 @BOND 1 2 1 1 2 2 3 2 3 1 4 1 4 6 4 1 5 6 7 1 6 4 5 1 7 2 8 1 8 4 9 1 9 5 10 1 10 5 11 1 11 5 12 1 12 6 13 1 13 6 14 1 14 7 15 1 15 7 16 1 16 7 17 1 @MOLECULE FDBF01481 20 19 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.0080 -2.1780 -0.8750 C.3 1 UNK -0.0593 2 O 0.0190 0.5520 -1.0570 O.3 1 UNK -0.4636 3 C1 0.1490 1.9030 -1.1950 C.2 1 UNK 0.2945 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 0.1023 6 C3 -0.7080 0.7170 1.2470 C.3 1 UNK -0.0275 7 C4 0.0830 -1.5280 0.1910 C.3 1 UNK -0.0098 8 C5 0.2940 -2.2150 1.5550 C.3 1 UNK -0.0593 9 H 0.8571 -1.6973 -1.8189 H 1 UNK 0.0233 10 H1 0.7743 -3.2184 -0.9632 H 1 UNK 0.0233 11 H2 2.0295 -2.0659 -0.5769 H 1 UNK 0.0233 12 H3 -0.0421 2.2983 -2.1289 H 1 UNK 0.1512 13 H4 1.2877 0.2473 0.5885 H 1 UNK 0.0733 14 H5 -1.7112 0.5208 0.9309 H 1 UNK 0.0265 15 H6 -0.5380 1.7733 1.2591 H 1 UNK 0.0265 16 H7 -0.5597 0.3206 2.2297 H 1 UNK 0.0265 17 H8 -0.9380 -1.6774 -0.0922 H 1 UNK 0.0331 18 H9 1.3089 -2.0834 1.8674 H 1 UNK 0.0233 19 H10 0.0811 -3.2597 1.4649 H 1 UNK 0.0233 20 H11 -0.3616 -1.7786 2.2793 H 1 UNK 0.0233 @BOND 1 3 2 1 2 3 4 2 3 2 5 1 4 1 7 1 5 7 5 1 6 7 8 1 7 5 6 1 8 1 9 1 9 1 10 1 10 1 11 1 11 3 12 1 12 5 13 1 13 6 14 1 14 6 15 1 15 6 16 1 16 7 17 1 17 8 18 1 18 8 19 1 19 8 20 1 @MOLECULE FDBF01482 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 Cl 0.5310 -3.4880 0.0180 Cl 1 UNK -0.1049 2 C -0.5790 -2.1940 0.5790 C.3 1 UNK 0.1050 3 Cl1 -2.2540 -2.8230 0.4330 Cl 1 UNK -0.1049 4 C1 -0.3570 -0.8790 -0.2460 C.3 1 UNK -0.0350 5 H -0.3871 -1.9358 1.5995 H 1 UNK 0.0631 6 H1 -0.5354 -1.0741 -1.2828 H 1 UNK 0.0255 7 H2 0.6498 -0.5412 -0.1147 H 1 UNK 0.0255 8 H3 -1.0339 -0.1245 0.0966 H 1 UNK 0.0255 @BOND 1 4 2 1 2 1 2 1 3 3 2 1 4 2 5 1 5 4 6 1 6 4 7 1 7 4 8 1 @MOLECULE FDBF01484 15 15 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.9390 1.2030 0.8200 C.3 1 UNK 0.0740 2 O 4.0480 1.8240 0.1920 O.3 1 UNK -0.3921 3 O1 1.7220 -0.8720 0.9830 O.3 1 UNK -0.3663 4 C1 0.8950 -1.3910 -0.0730 C.3 1 UNK 0.0668 5 C2 1.5880 -1.0650 -1.3410 C.2 1 UNK -0.0601 6 C3 2.7220 -0.4180 -1.0800 C.2 1 UNK -0.0552 7 C4 2.8840 -0.2530 0.3890 C.3 1 UNK 0.1003 8 H 2.0367 1.6986 0.5284 H 1 UNK 0.0586 9 H1 3.0425 1.2636 1.8833 H 1 UNK 0.0586 10 H2 3.9485 1.7658 -0.7711 H 1 UNK 0.2095 11 H3 0.7863 -2.4506 0.0281 H 1 UNK 0.0604 12 H4 -0.0859 -0.9644 -0.0446 H 1 UNK 0.0604 13 H5 1.2438 -1.3034 -2.2842 H 1 UNK 0.0592 14 H6 3.3894 -0.0811 -1.7914 H 1 UNK 0.0596 15 H7 3.8086 -0.6943 0.6977 H 1 UNK 0.0663 @BOND 1 5 6 2 2 5 4 1 3 6 7 1 4 4 3 1 5 2 1 1 6 7 1 1 7 7 3 1 8 1 8 1 9 1 9 1 10 2 10 1 11 4 11 1 12 4 12 1 13 5 13 1 14 6 14 1 15 7 15 1 @MOLECULE FDBF01485 39 41 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.6980 0.3440 0.9560 C.3 1 UNK -0.0428 2 N 1.6010 0.9760 0.2300 N.4 1 UNK 0.2357 3 C1 0.4860 1.4020 1.1030 C.3 1 UNK -0.0136 4 C2 -0.4930 2.2570 0.2690 C.3 1 UNK 0.0091 5 C3 -1.1020 1.3530 -0.8460 C.3 1 UNK 0.0058 6 C4 0.0790 0.8570 -1.7270 C.3 1 UNK -0.0027 7 C5 1.1910 0.1720 -0.9210 C.3 1 UNK -0.0311 8 C6 -1.7920 0.1210 -0.2400 C.ar 1 UNK -0.0340 9 C7 -1.3700 -0.3900 1.0080 C.ar 1 UNK -0.0381 10 C8 -0.2790 0.2690 1.8210 C.3 1 UNK 0.0161 11 C9 -1.9920 -1.5300 1.5450 C.ar 1 UNK -0.0547 12 C10 -3.0080 -2.1800 0.8510 C.ar 1 UNK -0.0199 13 C11 -3.4140 -1.7000 -0.3870 C.ar 1 UNK 0.1172 14 C12 -2.8090 -0.5640 -0.9300 C.ar 1 UNK -0.0162 15 O -4.3990 -2.3390 -1.0760 O.3 1 UNK -0.5068 16 C13 -2.0470 2.1930 -1.7340 C.3 1 UNK -0.0549 17 C14 -1.5330 2.9720 1.1470 C.3 1 UNK -0.0565 18 H 3.4663 0.0622 0.2667 H 1 UNK 0.0778 19 H1 2.3361 -0.5265 1.4621 H 1 UNK 0.0778 20 H2 3.0959 1.0329 1.6715 H 1 UNK 0.0778 21 H3 1.9578 1.8529 -0.1498 H 1 UNK 0.2033 22 H4 0.9342 1.9611 1.8976 H 1 UNK 0.0857 23 H5 0.0280 3.0610 -0.2074 H 1 UNK 0.0361 24 H6 -0.3012 0.1586 -2.4429 H 1 UNK 0.0325 25 H7 0.5100 1.7180 -2.1937 H 1 UNK 0.0325 26 H8 2.0377 0.0213 -1.5576 H 1 UNK 0.0815 27 H9 0.8125 -0.7605 -0.5577 H 1 UNK 0.0815 28 H10 0.4287 -0.4846 2.0968 H 1 UNK 0.0368 29 H11 -0.7673 0.7250 2.6568 H 1 UNK 0.0368 30 H12 -1.6918 -1.8893 2.4647 H 1 UNK 0.0622 31 H13 -3.4582 -3.0161 1.2551 H 1 UNK 0.0654 32 H14 -3.1136 -0.2208 -1.8544 H 1 UNK 0.0657 33 H15 -4.6726 -2.0146 -1.9114 H 1 UNK 0.2921 34 H16 -2.4641 1.5715 -2.4986 H 1 UNK 0.0238 35 H17 -1.4963 2.9920 -2.1848 H 1 UNK 0.0238 36 H18 -2.8350 2.5973 -1.1336 H 1 UNK 0.0238 37 H19 -2.1151 2.2451 1.6739 H 1 UNK 0.0235 38 H20 -2.1755 3.5635 0.5288 H 1 UNK 0.0235 39 H21 -1.0321 3.6050 1.8493 H 1 UNK 0.0235 @BOND 1 16 5 1 2 6 7 1 3 6 5 1 4 15 13 1 5 14 13 ar 6 14 8 ar 7 7 2 1 8 5 8 1 9 5 4 1 10 13 12 ar 11 8 9 ar 12 2 1 1 13 2 3 1 14 4 3 1 15 4 17 1 16 12 11 ar 17 9 11 ar 18 9 10 1 19 3 10 1 20 1 18 1 21 1 19 1 22 1 20 1 23 2 21 1 24 3 22 1 25 4 23 1 26 6 24 1 27 6 25 1 28 7 26 1 29 7 27 1 30 10 28 1 31 10 29 1 32 11 30 1 33 12 31 1 34 14 32 1 35 15 33 1 36 16 34 1 37 16 35 1 38 16 36 1 39 17 37 1 40 17 38 1 41 17 39 1 @MOLECULE FDBF01486 15 14 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.9030 0.1640 0.0790 C.2 1 UNK -0.0884 2 C1 4.5250 -0.9820 -0.2610 C.2 1 UNK -0.0799 3 C2 5.7330 -1.0910 -1.1480 C.3 1 UNK -0.0441 4 C3 4.0210 -2.3030 0.2600 C.3 1 UNK -0.0441 5 C4 2.6980 0.3440 0.9560 C.3 1 UNK -0.0466 6 H 4.3067 1.0287 -0.3138 H 1 UNK 0.0569 7 H1 6.0256 -0.1147 -1.4736 H 1 UNK 0.0274 8 H2 5.4972 -1.6951 -1.9991 H 1 UNK 0.0274 9 H3 6.5363 -1.5409 -0.6029 H 1 UNK 0.0274 10 H4 4.6377 -3.0930 -0.1149 H 1 UNK 0.0274 11 H5 3.0125 -2.4531 -0.0646 H 1 UNK 0.0274 12 H6 4.0549 -2.3010 1.3295 H 1 UNK 0.0274 13 H7 2.3654 -0.6110 1.3056 H 1 UNK 0.0272 14 H8 1.9154 0.8109 0.3953 H 1 UNK 0.0272 15 H9 2.9543 0.9604 1.7922 H 1 UNK 0.0272 @BOND 1 3 2 1 2 2 1 2 3 2 4 1 4 1 5 1 5 1 6 1 6 3 7 1 7 3 8 1 8 3 9 1 9 4 10 1 10 4 11 1 11 4 12 1 12 5 13 1 13 5 14 1 14 5 15 1 @MOLECULE FDBF01488 12 11 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.9030 0.1640 0.0790 C.2 1 UNK -0.1000 2 C1 4.5250 -0.9820 -0.2610 C.2 1 UNK -0.0828 3 C2 5.7330 -1.0910 -1.1480 C.3 1 UNK -0.0443 4 C3 4.0210 -2.3030 0.2600 C.3 1 UNK -0.0443 5 H 4.2516 1.0665 -0.2801 H 1 UNK 0.0534 6 H1 3.0780 0.1392 0.6985 H 1 UNK 0.0534 7 H2 6.0256 -0.1147 -1.4736 H 1 UNK 0.0274 8 H3 5.4972 -1.6951 -1.9991 H 1 UNK 0.0274 9 H4 6.5363 -1.5409 -0.6029 H 1 UNK 0.0274 10 H5 3.1642 -2.1386 0.8795 H 1 UNK 0.0274 11 H6 4.7900 -2.7771 0.8334 H 1 UNK 0.0274 12 H7 3.7509 -2.9313 -0.5629 H 1 UNK 0.0274 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 1 5 1 5 1 6 1 6 3 7 1 7 3 8 1 8 3 9 1 9 4 10 1 10 4 11 1 11 4 12 1 @MOLECULE FDBF01489 20 20 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.4150 1.8950 -0.0190 C.3 1 UNK -0.0154 2 C1 -3.2090 0.5850 -0.1130 C.3 1 UNK -0.0218 3 C2 -4.2590 0.9210 -1.1800 C.3 1 UNK 0.0579 4 C3 -3.4820 1.7210 -2.2270 C.3 1 UNK -0.0005 5 C4 -2.2810 2.3300 -1.4860 C.3 1 UNK 0.0602 6 O -2.2920 3.7470 -1.5700 O.3 1 UNK -0.3914 7 O1 -5.2930 1.7510 -0.6610 O.3 1 UNK -0.3917 8 C5 -1.0610 1.7460 0.6650 C.3 1 UNK -0.0600 9 H -2.9106 2.6177 0.5950 H 1 UNK 0.0324 10 H1 -2.5845 -0.2261 -0.4246 H 1 UNK 0.0293 11 H2 -3.6286 0.2682 0.8189 H 1 UNK 0.0293 12 H3 -4.7251 0.0341 -1.5555 H 1 UNK 0.0594 13 H4 -3.1468 1.0777 -3.0135 H 1 UNK 0.0315 14 H5 -4.0917 2.4774 -2.6753 H 1 UNK 0.0315 15 H6 -1.3619 1.9957 -1.9200 H 1 UNK 0.0597 16 H7 -3.1144 4.0874 -1.1843 H 1 UNK 0.2098 17 H8 -4.9060 2.5683 -0.3101 H 1 UNK 0.2098 18 H9 -0.4673 1.0349 0.1296 H 1 UNK 0.0233 19 H10 -1.2043 1.4066 1.6696 H 1 UNK 0.0233 20 H11 -0.5609 2.6919 0.6760 H 1 UNK 0.0233 @BOND 1 4 5 1 2 4 3 1 3 6 5 1 4 5 1 1 5 3 7 1 6 3 2 1 7 2 1 1 8 1 8 1 9 1 9 1 10 2 10 1 11 2 11 1 12 3 12 1 13 4 13 1 14 4 14 1 15 5 15 1 16 6 16 1 17 7 17 1 18 8 18 1 19 8 19 1 20 8 20 1 @MOLECULE FDBF01490 23 23 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.4150 1.8950 -0.0190 C.3 1 UNK -0.0128 2 C1 -3.2090 0.5850 -0.1130 C.3 1 UNK -0.0128 3 C2 -4.2590 0.9210 -1.1800 C.3 1 UNK 0.0605 4 C3 -3.4820 1.7210 -2.2270 C.3 1 UNK -0.0002 5 C4 -2.2810 2.3300 -1.4860 C.3 1 UNK 0.0605 6 O -2.2920 3.7470 -1.5700 O.3 1 UNK -0.3914 7 O1 -5.2930 1.7510 -0.6610 O.3 1 UNK -0.3914 8 C5 -3.7880 0.1320 1.2200 C.3 1 UNK -0.0597 9 C6 -1.0610 1.7460 0.6650 C.3 1 UNK -0.0597 10 H -2.9106 2.6177 0.5950 H 1 UNK 0.0326 11 H1 -2.6108 -0.2620 -0.3769 H 1 UNK 0.0326 12 H2 -4.7251 0.0341 -1.5555 H 1 UNK 0.0597 13 H3 -3.1468 1.0777 -3.0135 H 1 UNK 0.0315 14 H4 -4.0917 2.4774 -2.6753 H 1 UNK 0.0315 15 H5 -1.3619 1.9957 -1.9200 H 1 UNK 0.0597 16 H6 -3.1144 4.0874 -1.1843 H 1 UNK 0.2098 17 H7 -4.9060 2.5683 -0.3101 H 1 UNK 0.2098 18 H8 -4.4230 0.8988 1.6121 H 1 UNK 0.0233 19 H9 -2.9915 -0.0582 1.9087 H 1 UNK 0.0233 20 H10 -4.3565 -0.7630 1.0762 H 1 UNK 0.0233 21 H11 -0.4673 1.0349 0.1296 H 1 UNK 0.0233 22 H12 -1.2043 1.4066 1.6696 H 1 UNK 0.0233 23 H13 -0.5609 2.6919 0.6760 H 1 UNK 0.0233 @BOND 1 4 5 1 2 4 3 1 3 6 5 1 4 5 1 1 5 3 7 1 6 3 2 1 7 2 1 1 8 2 8 1 9 1 9 1 10 1 10 1 11 2 11 1 12 3 12 1 13 4 13 1 14 4 14 1 15 5 15 1 16 6 16 1 17 7 17 1 18 8 18 1 19 8 19 1 20 8 20 1 21 9 21 1 22 9 22 1 23 9 23 1 @MOLECULE FDBF01491 23 23 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.3340 3.0890 0.7580 C.3 1 UNK -0.0649 2 C1 -2.4150 1.8950 -0.0190 C.3 1 UNK -0.0128 3 C2 -3.2090 0.5850 -0.1130 C.3 1 UNK -0.0216 4 C3 -4.2590 0.9210 -1.1800 C.3 1 UNK 0.0579 5 C4 -3.4820 1.7210 -2.2270 C.3 1 UNK -0.0005 6 C5 -2.2810 2.3300 -1.4860 C.3 1 UNK 0.0605 7 O -2.2920 3.7470 -1.5700 O.3 1 UNK -0.3914 8 O1 -5.2930 1.7510 -0.6610 O.3 1 UNK -0.3917 9 C6 -1.0610 1.7460 0.6650 C.3 1 UNK -0.0506 10 H 0.6103 2.9506 1.2417 H 1 UNK 0.0230 11 H1 -0.9269 3.7771 1.3235 H 1 UNK 0.0230 12 H2 -0.1770 3.4785 -0.2262 H 1 UNK 0.0230 13 H3 -2.9106 2.6177 0.5950 H 1 UNK 0.0326 14 H4 -2.5845 -0.2261 -0.4246 H 1 UNK 0.0294 15 H5 -3.6286 0.2682 0.8189 H 1 UNK 0.0294 16 H6 -4.7251 0.0341 -1.5555 H 1 UNK 0.0594 17 H7 -3.1468 1.0777 -3.0135 H 1 UNK 0.0315 18 H8 -4.0917 2.4774 -2.6753 H 1 UNK 0.0315 19 H9 -1.3619 1.9957 -1.9200 H 1 UNK 0.0597 20 H10 -3.1144 4.0874 -1.1843 H 1 UNK 0.2098 21 H11 -4.9060 2.5683 -0.3101 H 1 UNK 0.2098 22 H12 -0.4598 1.0625 0.1026 H 1 UNK 0.0266 23 H13 -1.2226 1.3802 1.6574 H 1 UNK 0.0266 @BOND 1 5 6 1 2 5 4 1 3 7 6 1 4 6 2 1 5 4 8 1 6 4 3 1 7 3 2 1 8 2 9 1 9 9 1 1 10 1 10 1 11 1 11 1 12 1 12 1 13 2 13 1 14 3 14 1 15 3 15 1 16 4 16 1 17 5 17 1 18 5 18 1 19 6 19 1 20 7 20 1 21 8 21 1 22 9 22 1 23 9 23 1 @MOLECULE FDBF01492 26 26 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.3340 3.0890 0.7580 C.3 1 UNK -0.0649 2 C1 -2.4150 1.8950 -0.0190 C.3 1 UNK -0.0102 3 C2 -3.2090 0.5850 -0.1130 C.3 1 UNK -0.0126 4 C3 -4.2590 0.9210 -1.1800 C.3 1 UNK 0.0605 5 C4 -3.4820 1.7210 -2.2270 C.3 1 UNK -0.0002 6 C5 -2.2810 2.3300 -1.4860 C.3 1 UNK 0.0607 7 O -2.2920 3.7470 -1.5700 O.3 1 UNK -0.3914 8 O1 -5.2930 1.7510 -0.6610 O.3 1 UNK -0.3914 9 C6 -3.7880 0.1320 1.2200 C.3 1 UNK -0.0597 10 C7 -1.0610 1.7460 0.6650 C.3 1 UNK -0.0504 11 H 0.6103 2.9506 1.2417 H 1 UNK 0.0230 12 H1 -0.9269 3.7771 1.3235 H 1 UNK 0.0230 13 H2 -0.1770 3.4785 -0.2262 H 1 UNK 0.0230 14 H3 -2.9106 2.6177 0.5950 H 1 UNK 0.0329 15 H4 -2.6108 -0.2620 -0.3769 H 1 UNK 0.0326 16 H5 -4.7251 0.0341 -1.5555 H 1 UNK 0.0597 17 H6 -3.1468 1.0777 -3.0135 H 1 UNK 0.0315 18 H7 -4.0917 2.4774 -2.6753 H 1 UNK 0.0315 19 H8 -1.3619 1.9957 -1.9200 H 1 UNK 0.0597 20 H9 -3.1144 4.0874 -1.1843 H 1 UNK 0.2098 21 H10 -4.9060 2.5683 -0.3101 H 1 UNK 0.2098 22 H11 -4.4230 0.8988 1.6121 H 1 UNK 0.0233 23 H12 -2.9915 -0.0582 1.9087 H 1 UNK 0.0233 24 H13 -4.3565 -0.7630 1.0762 H 1 UNK 0.0233 25 H14 -0.4598 1.0625 0.1026 H 1 UNK 0.0266 26 H15 -1.2226 1.3802 1.6574 H 1 UNK 0.0266 @BOND 1 5 6 1 2 5 4 1 3 7 6 1 4 6 2 1 5 4 8 1 6 4 3 1 7 3 2 1 8 3 9 1 9 2 10 1 10 10 1 1 11 1 11 1 12 1 12 1 13 1 13 1 14 2 14 1 15 3 15 1 16 4 16 1 17 5 17 1 18 5 18 1 19 6 19 1 20 7 20 1 21 8 21 1 22 9 22 1 23 9 23 1 24 9 24 1 25 10 25 1 26 10 26 1 @MOLECULE FDBF01493 27 27 0 0 0 SMALL GASTEIGER @ATOM 1 C -4.5900 -1.1260 1.0640 C.2 1 UNK -0.0908 2 C1 -4.0670 -2.3590 1.1420 C.2 1 UNK -0.1026 3 C2 -2.4150 1.8950 -0.0190 C.3 1 UNK -0.0123 4 C3 -3.2090 0.5850 -0.1130 C.3 1 UNK -0.0066 5 C4 -4.2590 0.9210 -1.1800 C.3 1 UNK 0.0610 6 C5 -3.4820 1.7210 -2.2270 C.3 1 UNK -0.0002 7 C6 -2.2810 2.3300 -1.4860 C.3 1 UNK 0.0605 8 O -2.2920 3.7470 -1.5700 O.3 1 UNK -0.3914 9 O1 -5.2930 1.7510 -0.6610 O.3 1 UNK -0.3914 10 C7 -3.7880 0.1320 1.2200 C.3 1 UNK -0.0295 11 C8 -1.0610 1.7460 0.6650 C.3 1 UNK -0.0597 12 H -5.6028 -1.0379 0.8864 H 1 UNK 0.0566 13 H1 -3.0576 -2.4811 1.3186 H 1 UNK 0.0532 14 H2 -4.6741 -3.1853 1.0254 H 1 UNK 0.0532 15 H3 -2.9106 2.6177 0.5950 H 1 UNK 0.0327 16 H4 -2.6108 -0.2620 -0.3769 H 1 UNK 0.0332 17 H5 -4.7251 0.0341 -1.5555 H 1 UNK 0.0597 18 H6 -3.1468 1.0777 -3.0135 H 1 UNK 0.0315 19 H7 -4.0917 2.4774 -2.6753 H 1 UNK 0.0315 20 H8 -1.3619 1.9957 -1.9200 H 1 UNK 0.0597 21 H9 -3.1144 4.0874 -1.1843 H 1 UNK 0.2098 22 H10 -4.9060 2.5683 -0.3101 H 1 UNK 0.2098 23 H11 -4.4208 0.9037 1.6059 H 1 UNK 0.0311 24 H12 -2.9786 -0.0635 1.8919 H 1 UNK 0.0311 25 H13 -0.4673 1.0349 0.1296 H 1 UNK 0.0233 26 H14 -1.2043 1.4066 1.6696 H 1 UNK 0.0233 27 H15 -0.5609 2.6919 0.6760 H 1 UNK 0.0233 @BOND 1 6 7 1 2 6 5 1 3 8 7 1 4 7 3 1 5 5 9 1 6 5 4 1 7 4 3 1 8 4 10 1 9 3 11 1 10 1 2 2 11 1 10 1 12 1 12 1 13 2 13 1 14 2 14 1 15 3 15 1 16 4 16 1 17 5 17 1 18 6 18 1 19 6 19 1 20 7 20 1 21 8 21 1 22 9 22 1 23 10 23 1 24 10 24 1 25 11 25 1 26 11 26 1 27 11 27 1 @MOLECULE FDBF01494 30 30 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.3340 3.0890 0.7580 C.3 1 UNK -0.0649 2 C1 -4.5900 -1.1260 1.0640 C.2 1 UNK -0.0908 3 C2 -4.0670 -2.3590 1.1420 C.2 1 UNK -0.1026 4 C3 -2.4150 1.8950 -0.0190 C.3 1 UNK -0.0097 5 C4 -3.2090 0.5850 -0.1130 C.3 1 UNK -0.0063 6 C5 -4.2590 0.9210 -1.1800 C.3 1 UNK 0.0610 7 C6 -3.4820 1.7210 -2.2270 C.3 1 UNK -0.0002 8 C7 -2.2810 2.3300 -1.4860 C.3 1 UNK 0.0607 9 O -2.2920 3.7470 -1.5700 O.3 1 UNK -0.3914 10 O1 -5.2930 1.7510 -0.6610 O.3 1 UNK -0.3914 11 C8 -3.7880 0.1320 1.2200 C.3 1 UNK -0.0295 12 C9 -1.0610 1.7460 0.6650 C.3 1 UNK -0.0504 13 H 0.6103 2.9506 1.2417 H 1 UNK 0.0230 14 H1 -0.9269 3.7771 1.3235 H 1 UNK 0.0230 15 H2 -0.1770 3.4785 -0.2262 H 1 UNK 0.0230 16 H3 -5.6028 -1.0379 0.8864 H 1 UNK 0.0566 17 H4 -3.0576 -2.4811 1.3186 H 1 UNK 0.0532 18 H5 -4.6741 -3.1853 1.0254 H 1 UNK 0.0532 19 H6 -2.9106 2.6177 0.5950 H 1 UNK 0.0329 20 H7 -2.6108 -0.2620 -0.3769 H 1 UNK 0.0332 21 H8 -4.7251 0.0341 -1.5555 H 1 UNK 0.0597 22 H9 -3.1468 1.0777 -3.0135 H 1 UNK 0.0315 23 H10 -4.0917 2.4774 -2.6753 H 1 UNK 0.0315 24 H11 -1.3619 1.9957 -1.9200 H 1 UNK 0.0597 25 H12 -3.1144 4.0874 -1.1843 H 1 UNK 0.2098 26 H13 -4.9060 2.5683 -0.3101 H 1 UNK 0.2098 27 H14 -4.4208 0.9037 1.6059 H 1 UNK 0.0311 28 H15 -2.9786 -0.0635 1.8919 H 1 UNK 0.0311 29 H16 -0.4598 1.0625 0.1026 H 1 UNK 0.0266 30 H17 -1.2226 1.3802 1.6574 H 1 UNK 0.0266 @BOND 1 7 8 1 2 7 6 1 3 9 8 1 4 8 4 1 5 6 10 1 6 6 5 1 7 5 4 1 8 5 11 1 9 4 12 1 10 12 1 1 11 2 3 2 12 2 11 1 13 1 13 1 14 1 14 1 15 1 15 1 16 2 16 1 17 3 17 1 18 3 18 1 19 4 19 1 20 5 20 1 21 6 21 1 22 7 22 1 23 7 23 1 24 8 24 1 25 9 25 1 26 10 26 1 27 11 27 1 28 11 28 1 29 12 29 1 30 12 30 1 @MOLECULE FDBF01495 30 30 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.6120 -2.6300 1.3950 C.3 1 UNK -0.0468 2 C1 -4.5900 -1.1260 1.0640 C.2 1 UNK -0.0878 3 C2 -4.0670 -2.3590 1.1420 C.2 1 UNK -0.0910 4 C3 -2.4150 1.8950 -0.0190 C.3 1 UNK -0.0123 5 C4 -3.2090 0.5850 -0.1130 C.3 1 UNK -0.0066 6 C5 -4.2590 0.9210 -1.1800 C.3 1 UNK 0.0610 7 C6 -3.4820 1.7210 -2.2270 C.3 1 UNK -0.0002 8 C7 -2.2810 2.3300 -1.4860 C.3 1 UNK 0.0605 9 O -2.2920 3.7470 -1.5700 O.3 1 UNK -0.3914 10 O1 -5.2930 1.7510 -0.6610 O.3 1 UNK -0.3914 11 C8 -3.7880 0.1320 1.2200 C.3 1 UNK -0.0293 12 C9 -1.0610 1.7460 0.6650 C.3 1 UNK -0.0597 13 H -2.4438 -3.6865 1.4126 H 1 UNK 0.0272 14 H1 -2.3291 -2.2081 2.3367 H 1 UNK 0.0272 15 H2 -2.0262 -2.1885 0.6160 H 1 UNK 0.0272 16 H3 -5.6028 -1.0379 0.8864 H 1 UNK 0.0569 17 H4 -4.6995 -3.1655 1.0215 H 1 UNK 0.0566 18 H5 -2.9106 2.6177 0.5950 H 1 UNK 0.0327 19 H6 -2.6108 -0.2620 -0.3769 H 1 UNK 0.0332 20 H7 -4.7251 0.0341 -1.5555 H 1 UNK 0.0597 21 H8 -3.1468 1.0777 -3.0135 H 1 UNK 0.0315 22 H9 -4.0917 2.4774 -2.6753 H 1 UNK 0.0315 23 H10 -1.3619 1.9957 -1.9200 H 1 UNK 0.0597 24 H11 -3.1144 4.0874 -1.1843 H 1 UNK 0.2098 25 H12 -4.9060 2.5683 -0.3101 H 1 UNK 0.2098 26 H13 -4.4208 0.9037 1.6059 H 1 UNK 0.0311 27 H14 -2.9786 -0.0635 1.8919 H 1 UNK 0.0311 28 H15 -0.4673 1.0349 0.1296 H 1 UNK 0.0233 29 H16 -1.2043 1.4066 1.6696 H 1 UNK 0.0233 30 H17 -0.5609 2.6919 0.6760 H 1 UNK 0.0233 @BOND 1 7 8 1 2 7 6 1 3 9 8 1 4 8 4 1 5 6 10 1 6 6 5 1 7 5 4 1 8 5 11 1 9 4 12 1 10 2 3 2 11 2 11 1 12 3 1 1 13 1 13 1 14 1 14 1 15 1 15 1 16 2 16 1 17 3 17 1 18 4 18 1 19 5 19 1 20 6 20 1 21 7 21 1 22 7 22 1 23 8 23 1 24 9 24 1 25 10 25 1 26 11 26 1 27 11 27 1 28 12 28 1 29 12 29 1 30 12 30 1 @MOLECULE FDBF01496 33 33 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.6120 -2.6300 1.3950 C.3 1 UNK -0.0468 2 C1 -0.3340 3.0890 0.7580 C.3 1 UNK -0.0649 3 C2 -4.5900 -1.1260 1.0640 C.2 1 UNK -0.0878 4 C3 -4.0670 -2.3590 1.1420 C.2 1 UNK -0.0910 5 C4 -2.4150 1.8950 -0.0190 C.3 1 UNK -0.0097 6 C5 -3.2090 0.5850 -0.1130 C.3 1 UNK -0.0063 7 C6 -4.2590 0.9210 -1.1800 C.3 1 UNK 0.0610 8 C7 -3.4820 1.7210 -2.2270 C.3 1 UNK -0.0002 9 C8 -2.2810 2.3300 -1.4860 C.3 1 UNK 0.0607 10 O -2.2920 3.7470 -1.5700 O.3 1 UNK -0.3914 11 O1 -5.2930 1.7510 -0.6610 O.3 1 UNK -0.3914 12 C9 -3.7880 0.1320 1.2200 C.3 1 UNK -0.0293 13 C10 -1.0610 1.7460 0.6650 C.3 1 UNK -0.0504 14 H -2.4438 -3.6865 1.4126 H 1 UNK 0.0272 15 H1 -2.3291 -2.2081 2.3367 H 1 UNK 0.0272 16 H2 -2.0262 -2.1885 0.6160 H 1 UNK 0.0272 17 H3 0.6103 2.9506 1.2417 H 1 UNK 0.0230 18 H4 -0.9269 3.7771 1.3235 H 1 UNK 0.0230 19 H5 -0.1770 3.4785 -0.2262 H 1 UNK 0.0230 20 H6 -5.6028 -1.0379 0.8864 H 1 UNK 0.0569 21 H7 -4.6995 -3.1655 1.0215 H 1 UNK 0.0566 22 H8 -2.9106 2.6177 0.5950 H 1 UNK 0.0329 23 H9 -2.6108 -0.2620 -0.3769 H 1 UNK 0.0332 24 H10 -4.7251 0.0341 -1.5555 H 1 UNK 0.0597 25 H11 -3.1468 1.0777 -3.0135 H 1 UNK 0.0315 26 H12 -4.0917 2.4774 -2.6753 H 1 UNK 0.0315 27 H13 -1.3619 1.9957 -1.9200 H 1 UNK 0.0597 28 H14 -3.1144 4.0874 -1.1843 H 1 UNK 0.2098 29 H15 -4.9060 2.5683 -0.3101 H 1 UNK 0.2098 30 H16 -4.4208 0.9037 1.6059 H 1 UNK 0.0311 31 H17 -2.9786 -0.0635 1.8919 H 1 UNK 0.0311 32 H18 -0.4598 1.0625 0.1026 H 1 UNK 0.0266 33 H19 -1.2226 1.3802 1.6574 H 1 UNK 0.0266 @BOND 1 8 9 1 2 8 7 1 3 10 9 1 4 9 5 1 5 7 11 1 6 7 6 1 7 6 5 1 8 6 12 1 9 5 13 1 10 13 2 1 11 3 4 2 12 3 12 1 13 4 1 1 14 1 14 1 15 1 15 1 16 1 16 1 17 2 17 1 18 2 18 1 19 2 19 1 20 3 20 1 21 4 21 1 22 5 22 1 23 6 23 1 24 7 24 1 25 8 25 1 26 8 26 1 27 9 27 1 28 10 28 1 29 11 29 1 30 12 30 1 31 12 31 1 32 13 32 1 33 13 33 1 @MOLECULE FDBF01497 33 33 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.6120 -2.6300 1.3950 C.3 1 UNK -0.0376 2 C1 -2.1200 -3.9300 0.7470 C.3 1 UNK -0.0618 3 C2 -4.5900 -1.1260 1.0640 C.2 1 UNK -0.0876 4 C3 -4.0670 -2.3590 1.1420 C.2 1 UNK -0.0882 5 C4 -2.4150 1.8950 -0.0190 C.3 1 UNK -0.0123 6 C5 -3.2090 0.5850 -0.1130 C.3 1 UNK -0.0066 7 C6 -4.2590 0.9210 -1.1800 C.3 1 UNK 0.0610 8 C7 -3.4820 1.7210 -2.2270 C.3 1 UNK -0.0002 9 C8 -2.2810 2.3300 -1.4860 C.3 1 UNK 0.0605 10 O -2.2920 3.7470 -1.5700 O.3 1 UNK -0.3914 11 O1 -5.2930 1.7510 -0.6610 O.3 1 UNK -0.3914 12 C9 -3.7880 0.1320 1.2200 C.3 1 UNK -0.0293 13 C10 -1.0610 1.7460 0.6650 C.3 1 UNK -0.0597 14 H -2.0405 -1.8157 1.0010 H 1 UNK 0.0305 15 H1 -2.4862 -2.7334 2.4525 H 1 UNK 0.0305 16 H2 -2.2309 -3.8633 -0.3151 H 1 UNK 0.0233 17 H3 -2.6971 -4.7525 1.1149 H 1 UNK 0.0233 18 H4 -1.0888 -4.0812 0.9892 H 1 UNK 0.0233 19 H5 -5.6028 -1.0379 0.8864 H 1 UNK 0.0569 20 H6 -4.6995 -3.1655 1.0215 H 1 UNK 0.0569 21 H7 -2.9106 2.6177 0.5950 H 1 UNK 0.0327 22 H8 -2.6108 -0.2620 -0.3769 H 1 UNK 0.0332 23 H9 -4.7251 0.0341 -1.5555 H 1 UNK 0.0597 24 H10 -3.1468 1.0777 -3.0135 H 1 UNK 0.0315 25 H11 -4.0917 2.4774 -2.6753 H 1 UNK 0.0315 26 H12 -1.3619 1.9957 -1.9200 H 1 UNK 0.0597 27 H13 -3.1144 4.0874 -1.1843 H 1 UNK 0.2098 28 H14 -4.9060 2.5683 -0.3101 H 1 UNK 0.2098 29 H15 -4.4208 0.9037 1.6059 H 1 UNK 0.0311 30 H16 -2.9786 -0.0635 1.8919 H 1 UNK 0.0311 31 H17 -0.4673 1.0349 0.1296 H 1 UNK 0.0233 32 H18 -1.2043 1.4066 1.6696 H 1 UNK 0.0233 33 H19 -0.5609 2.6919 0.6760 H 1 UNK 0.0233 @BOND 1 8 9 1 2 8 7 1 3 10 9 1 4 9 5 1 5 7 11 1 6 7 6 1 7 6 5 1 8 6 12 1 9 5 13 1 10 2 1 1 11 3 4 2 12 3 12 1 13 4 1 1 14 1 14 1 15 1 15 1 16 2 16 1 17 2 17 1 18 2 18 1 19 3 19 1 20 4 20 1 21 5 21 1 22 6 22 1 23 7 23 1 24 8 24 1 25 8 25 1 26 9 26 1 27 10 27 1 28 11 28 1 29 12 29 1 30 12 30 1 31 13 31 1 32 13 32 1 33 13 33 1 @MOLECULE FDBF01498 27 28 0 0 0 SMALL GASTEIGER @ATOM 1 N 0.2690 -0.9160 0.6860 N.4 1 UNK 0.2292 2 C 0.9610 0.1530 1.4160 C.3 1 UNK -0.0175 3 C1 2.1100 0.7300 0.5860 C.3 1 UNK 0.0524 4 N1 3.0130 -0.3390 0.1430 N.pl3 1 UNK -0.3197 5 C2 2.3670 -1.4950 -0.4860 C.3 1 UNK 0.0524 6 C3 1.2090 -2.0000 0.3780 C.3 1 UNK -0.0175 7 Cl 7.5280 1.7430 1.4700 Cl 1 UNK -0.0835 8 C4 6.4880 0.9810 0.3300 C.ar 1 UNK 0.0427 9 C5 5.1870 0.6340 0.6950 C.ar 1 UNK -0.0223 10 C6 4.3180 0.0110 -0.2230 C.ar 1 UNK 0.0314 11 C7 4.8010 -0.2500 -1.5210 C.ar 1 UNK -0.0406 12 C8 6.1020 0.0980 -1.8860 C.ar 1 UNK -0.0586 13 C9 6.9450 0.7140 -0.9610 C.ar 1 UNK -0.0433 14 H -0.4911 -1.2805 1.2603 H 1 UNK 0.2015 15 H1 -0.1064 -0.5396 -0.1845 H 1 UNK 0.2015 16 H2 0.2634 0.9334 1.6378 H 1 UNK 0.0829 17 H3 1.3648 -0.2568 2.3182 H 1 UNK 0.0829 18 H4 1.7088 1.2295 -0.2710 H 1 UNK 0.0516 19 H5 2.6611 1.4193 1.1910 H 1 UNK 0.0516 20 H6 3.0858 -2.2788 -0.6038 H 1 UNK 0.0516 21 H7 1.9828 -1.1992 -1.4398 H 1 UNK 0.0516 22 H8 1.6009 -2.3934 1.2927 H 1 UNK 0.0829 23 H9 0.6861 -2.7599 -0.1642 H 1 UNK 0.0829 24 H10 4.8561 0.8365 1.6513 H 1 UNK 0.0651 25 H11 4.1836 -0.7051 -2.2115 H 1 UNK 0.0636 26 H12 6.4406 -0.1004 -2.8405 H 1 UNK 0.0619 27 H13 7.9068 0.9723 -1.2316 H 1 UNK 0.0632 @BOND 1 12 11 ar 2 12 13 ar 3 11 10 ar 4 13 8 ar 5 5 4 1 6 5 6 1 7 10 4 1 8 10 9 ar 9 4 3 1 10 8 9 ar 11 8 7 1 12 6 1 1 13 3 2 1 14 1 2 1 15 1 14 1 16 1 15 1 17 2 16 1 18 2 17 1 19 3 18 1 20 3 19 1 21 5 20 1 22 5 21 1 23 6 22 1 24 6 23 1 25 9 24 1 26 11 25 1 27 12 26 1 28 13 27 1 @MOLECULE FDBF01499 30 31 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.8600 -1.4220 1.4670 C.3 1 UNK -0.0430 2 N 0.2690 -0.9160 0.6860 N.4 1 UNK 0.2353 3 C1 0.9610 0.1530 1.4160 C.3 1 UNK -0.0160 4 C2 2.1100 0.7300 0.5860 C.3 1 UNK 0.0525 5 N1 3.0130 -0.3390 0.1430 N.pl3 1 UNK -0.3197 6 C3 2.3670 -1.4950 -0.4860 C.3 1 UNK 0.0525 7 C4 1.2090 -2.0000 0.3780 C.3 1 UNK -0.0160 8 Cl 7.5280 1.7430 1.4700 Cl 1 UNK -0.0835 9 C5 6.4880 0.9810 0.3300 C.ar 1 UNK 0.0427 10 C6 5.1870 0.6340 0.6950 C.ar 1 UNK -0.0223 11 C7 4.3180 0.0110 -0.2230 C.ar 1 UNK 0.0314 12 C8 4.8010 -0.2500 -1.5210 C.ar 1 UNK -0.0406 13 C9 6.1020 0.0980 -1.8860 C.ar 1 UNK -0.0586 14 C10 6.9450 0.7140 -0.9610 C.ar 1 UNK -0.0433 15 H -1.3519 -2.1993 0.9204 H 1 UNK 0.0778 16 H1 -1.5499 -0.6257 1.6538 H 1 UNK 0.0778 17 H2 -0.5038 -1.8111 2.3980 H 1 UNK 0.0778 18 H3 -0.0935 -0.5366 -0.1887 H 1 UNK 0.2032 19 H4 0.2634 0.9334 1.6378 H 1 UNK 0.0830 20 H5 1.3648 -0.2568 2.3182 H 1 UNK 0.0830 21 H6 1.7088 1.2295 -0.2710 H 1 UNK 0.0516 22 H7 2.6611 1.4193 1.1910 H 1 UNK 0.0516 23 H8 3.0858 -2.2788 -0.6038 H 1 UNK 0.0516 24 H9 1.9828 -1.1992 -1.4398 H 1 UNK 0.0516 25 H10 1.6009 -2.3934 1.2927 H 1 UNK 0.0830 26 H11 0.6861 -2.7599 -0.1642 H 1 UNK 0.0830 27 H12 4.8561 0.8365 1.6513 H 1 UNK 0.0651 28 H13 4.1836 -0.7051 -2.2115 H 1 UNK 0.0636 29 H14 6.4406 -0.1004 -2.8405 H 1 UNK 0.0619 30 H15 7.9068 0.9723 -1.2316 H 1 UNK 0.0632 @BOND 1 13 12 ar 2 13 14 ar 3 12 11 ar 4 14 9 ar 5 6 5 1 6 6 7 1 7 11 5 1 8 11 10 ar 9 5 4 1 10 9 10 ar 11 9 8 1 12 7 2 1 13 4 3 1 14 2 3 1 15 2 1 1 16 1 15 1 17 1 16 1 18 1 17 1 19 2 18 1 20 3 19 1 21 3 20 1 22 4 21 1 23 4 22 1 24 6 23 1 25 6 24 1 26 7 25 1 27 7 26 1 28 10 27 1 29 12 28 1 30 13 29 1 31 14 30 1 @MOLECULE FDBF01500 33 34 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.6430 -2.4970 0.7090 C.3 1 UNK -0.0245 2 C1 -0.8600 -1.4220 1.4670 C.3 1 UNK -0.0347 3 N 0.2690 -0.9160 0.6860 N.4 1 UNK 0.2373 4 C2 0.9610 0.1530 1.4160 C.3 1 UNK -0.0158 5 C3 2.1100 0.7300 0.5860 C.3 1 UNK 0.0525 6 N1 3.0130 -0.3390 0.1430 N.pl3 1 UNK -0.3197 7 C4 2.3670 -1.4950 -0.4860 C.3 1 UNK 0.0525 8 C5 1.2090 -2.0000 0.3780 C.3 1 UNK -0.0158 9 Cl 7.5280 1.7430 1.4700 Cl 1 UNK -0.0835 10 C6 6.4880 0.9810 0.3300 C.ar 1 UNK 0.0427 11 C7 5.1870 0.6340 0.6950 C.ar 1 UNK -0.0223 12 C8 4.3180 0.0110 -0.2230 C.ar 1 UNK 0.0314 13 C9 4.8010 -0.2500 -1.5210 C.ar 1 UNK -0.0406 14 C10 6.1020 0.0980 -1.8860 C.ar 1 UNK -0.0586 15 C11 6.9450 0.7140 -0.9610 C.ar 1 UNK -0.0433 16 H -2.4569 -2.8385 1.3138 H 1 UNK 0.0281 17 H1 -0.9954 -3.3189 0.4854 H 1 UNK 0.0281 18 H2 -2.0240 -2.0850 -0.2020 H 1 UNK 0.0281 19 H3 -1.5178 -0.6084 1.6910 H 1 UNK 0.0812 20 H4 -0.4728 -1.8630 2.3617 H 1 UNK 0.0812 21 H5 -0.0935 -0.5366 -0.1887 H 1 UNK 0.2034 22 H6 0.2634 0.9334 1.6378 H 1 UNK 0.0830 23 H7 1.3648 -0.2568 2.3182 H 1 UNK 0.0830 24 H8 1.7088 1.2295 -0.2710 H 1 UNK 0.0516 25 H9 2.6611 1.4193 1.1910 H 1 UNK 0.0516 26 H10 3.0858 -2.2788 -0.6038 H 1 UNK 0.0516 27 H11 1.9828 -1.1992 -1.4398 H 1 UNK 0.0516 28 H12 1.6009 -2.3934 1.2927 H 1 UNK 0.0830 29 H13 0.6861 -2.7599 -0.1642 H 1 UNK 0.0830 30 H14 4.8561 0.8365 1.6513 H 1 UNK 0.0651 31 H15 4.1836 -0.7051 -2.2115 H 1 UNK 0.0636 32 H16 6.4406 -0.1004 -2.8405 H 1 UNK 0.0619 33 H17 7.9068 0.9723 -1.2316 H 1 UNK 0.0632 @BOND 1 14 13 ar 2 14 15 ar 3 13 12 ar 4 15 10 ar 5 7 6 1 6 7 8 1 7 12 6 1 8 12 11 ar 9 6 5 1 10 10 11 ar 11 10 9 1 12 8 3 1 13 5 4 1 14 3 4 1 15 3 2 1 16 1 2 1 17 1 16 1 18 1 17 1 19 1 18 1 20 2 19 1 21 2 20 1 22 3 21 1 23 4 22 1 24 4 23 1 25 5 24 1 26 5 25 1 27 7 26 1 28 7 27 1 29 8 28 1 30 8 29 1 31 11 30 1 32 13 31 1 33 14 32 1 34 15 33 1 @MOLECULE FDBF01501 36 37 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.2280 -2.0310 -0.6230 C.3 1 UNK -0.0605 2 C1 -1.6430 -2.4970 0.7090 C.3 1 UNK -0.0153 3 C2 -0.8600 -1.4220 1.4670 C.3 1 UNK -0.0320 4 N 0.2690 -0.9160 0.6860 N.4 1 UNK 0.2374 5 C3 0.9610 0.1530 1.4160 C.3 1 UNK -0.0158 6 C4 2.1100 0.7300 0.5860 C.3 1 UNK 0.0525 7 N1 3.0130 -0.3390 0.1430 N.pl3 1 UNK -0.3197 8 C5 2.3670 -1.4950 -0.4860 C.3 1 UNK 0.0525 9 C6 1.2090 -2.0000 0.3780 C.3 1 UNK -0.0158 10 Cl 7.5280 1.7430 1.4700 Cl 1 UNK -0.0835 11 C7 6.4880 0.9810 0.3300 C.ar 1 UNK 0.0427 12 C8 5.1870 0.6340 0.6950 C.ar 1 UNK -0.0223 13 C9 4.3180 0.0110 -0.2230 C.ar 1 UNK 0.0314 14 C10 4.8010 -0.2500 -1.5210 C.ar 1 UNK -0.0406 15 C11 6.1020 0.0980 -1.8860 C.ar 1 UNK -0.0586 16 C12 6.9450 0.7140 -0.9610 C.ar 1 UNK -0.0433 17 H -2.7559 -2.8400 -1.0832 H 1 UNK 0.0232 18 H1 -1.4365 -1.7093 -1.2671 H 1 UNK 0.0232 19 H2 -2.9014 -1.2173 -0.4516 H 1 UNK 0.0232 20 H3 -0.9839 -3.3175 0.5161 H 1 UNK 0.0314 21 H4 -2.4725 -2.7649 1.3295 H 1 UNK 0.0314 22 H5 -1.5178 -0.6084 1.6910 H 1 UNK 0.0814 23 H6 -0.4728 -1.8630 2.3617 H 1 UNK 0.0814 24 H7 -0.0935 -0.5366 -0.1887 H 1 UNK 0.2034 25 H8 0.2634 0.9334 1.6378 H 1 UNK 0.0830 26 H9 1.3648 -0.2568 2.3182 H 1 UNK 0.0830 27 H10 1.7088 1.2295 -0.2710 H 1 UNK 0.0516 28 H11 2.6611 1.4193 1.1910 H 1 UNK 0.0516 29 H12 3.0858 -2.2788 -0.6038 H 1 UNK 0.0516 30 H13 1.9828 -1.1992 -1.4398 H 1 UNK 0.0516 31 H14 1.6009 -2.3934 1.2927 H 1 UNK 0.0830 32 H15 0.6861 -2.7599 -0.1642 H 1 UNK 0.0830 33 H16 4.8561 0.8365 1.6513 H 1 UNK 0.0651 34 H17 4.1836 -0.7051 -2.2115 H 1 UNK 0.0636 35 H18 6.4406 -0.1004 -2.8405 H 1 UNK 0.0619 36 H19 7.9068 0.9723 -1.2316 H 1 UNK 0.0632 @BOND 1 15 14 ar 2 15 16 ar 3 14 13 ar 4 16 11 ar 5 1 2 1 6 8 7 1 7 8 9 1 8 13 7 1 9 13 12 ar 10 7 6 1 11 11 12 ar 12 11 10 1 13 9 4 1 14 6 5 1 15 4 5 1 16 4 3 1 17 2 3 1 18 1 17 1 19 1 18 1 20 1 19 1 21 2 20 1 22 2 21 1 23 3 22 1 24 3 23 1 25 4 24 1 26 5 25 1 27 5 26 1 28 6 27 1 29 6 28 1 30 8 29 1 31 8 30 1 32 9 31 1 33 9 32 1 34 12 33 1 35 14 34 1 36 15 35 1 37 16 36 1 @MOLECULE FDBF01502 15 16 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.2 1 UNK 0.3484 3 N -3.1700 -0.9570 -0.4650 N.am 1 UNK -0.2260 4 N1 -2.7700 0.3610 -0.4950 N.2 1 UNK -0.1515 5 C1 -3.8670 1.0300 -0.3220 C.2 1 UNK 0.1615 6 N2 -4.9820 0.2620 -0.1780 N.am 1 UNK -0.2510 7 C2 -6.2420 0.7550 0.0140 C.3 1 UNK 0.0161 8 C3 -6.4200 2.0830 0.0680 C.3 1 UNK -0.0449 9 C4 -5.2810 2.9700 -0.0770 C.3 1 UNK -0.0569 10 C5 -4.0370 2.4990 -0.2670 C.3 1 UNK -0.0170 11 H -2.5664 -1.7279 -0.5683 H 1 UNK 0.1937 12 H1 -7.0448 0.1146 0.1159 H 1 UNK 0.0815 13 H2 -7.3645 2.4730 0.2123 H 1 UNK 0.0632 14 H3 -5.4303 3.9902 -0.0330 H 1 UNK 0.0619 15 H4 -3.2320 3.1364 -0.3705 H 1 UNK 0.0655 @BOND 1 1 2 2 2 2 3 am 3 2 6 am 4 3 4 1 5 4 5 2 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 3 11 1 13 7 12 1 14 8 13 1 15 9 14 1 16 10 15 1 @MOLECULE FDBF01503 28 29 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.6460 0.9600 0.2460 C.3 1 UNK -0.0292 2 C1 0.7260 0.2790 -0.1870 C.3 1 UNK -0.0356 3 C2 0.2380 -1.0980 -0.7560 C.3 1 UNK -0.0377 4 C3 -1.0740 -0.7170 -1.4510 C.3 1 UNK -0.0466 5 C4 -1.6890 -0.1380 -0.1710 C.3 1 UNK -0.0354 6 C5 -1.6320 -1.3790 0.7390 C.3 1 UNK -0.0494 7 C6 -0.3010 -2.0320 0.3480 C.3 1 UNK -0.0497 8 C7 -0.7460 1.3190 1.7430 C.3 1 UNK -0.0593 9 C8 -0.9670 2.2690 -0.5160 C.3 1 UNK -0.0593 10 C9 1.5040 1.0340 -1.2860 C.3 1 UNK -0.0617 11 H 1.4107 0.2395 0.6343 H 1 UNK 0.0306 12 H1 1.0292 -1.5597 -1.3090 H 1 UNK 0.0304 13 H2 -1.6102 -1.5594 -1.8353 H 1 UNK 0.0271 14 H3 -1.0306 -0.0988 -2.3233 H 1 UNK 0.0271 15 H4 -2.6684 0.2925 -0.1903 H 1 UNK 0.0306 16 H5 -2.4542 -2.0359 0.5456 H 1 UNK 0.0268 17 H6 -1.6956 -1.1417 1.7804 H 1 UNK 0.0268 18 H7 0.3688 -2.0673 1.1817 H 1 UNK 0.0268 19 H8 -0.4098 -3.0460 0.0241 H 1 UNK 0.0268 20 H9 -0.5339 0.4517 2.3327 H 1 UNK 0.0235 21 H10 -1.7344 1.6658 1.9614 H 1 UNK 0.0235 22 H11 -0.0390 2.0885 1.9732 H 1 UNK 0.0235 23 H12 -0.9150 2.0902 -1.5697 H 1 UNK 0.0235 24 H13 -0.2562 3.0220 -0.2465 H 1 UNK 0.0235 25 H14 -1.9516 2.5994 -0.2584 H 1 UNK 0.0235 26 H15 0.8916 1.1237 -2.1588 H 1 UNK 0.0233 27 H16 2.3942 0.4923 -1.5290 H 1 UNK 0.0233 28 H17 1.7655 2.0093 -0.9319 H 1 UNK 0.0233 @BOND 1 1 2 1 2 1 5 1 3 1 8 1 4 1 9 1 5 2 3 1 6 2 10 1 7 3 4 1 8 3 7 1 9 4 5 1 10 5 6 1 11 6 7 1 12 2 11 1 13 3 12 1 14 4 13 1 15 4 14 1 16 5 15 1 17 6 16 1 18 6 17 1 19 7 18 1 20 7 19 1 21 8 20 1 22 8 21 1 23 8 22 1 24 9 23 1 25 9 24 1 26 9 25 1 27 10 26 1 28 10 27 1 29 10 28 1 @MOLECULE FDBF01504 12 11 0 0 0 SMALL GASTEIGER @ATOM 1 N -0.4560 4.4750 -0.5300 N.4 1 UNK 0.2214 2 C 0.9090 3.9560 -0.6900 C.3 1 UNK -0.0168 3 C1 1.5840 3.9080 0.6500 C.2 1 UNK -0.0467 4 C2 2.8990 4.1050 0.7640 C.2 1 UNK -0.0977 5 H -0.9159 4.5082 -1.4398 H 1 UNK 0.1997 6 H1 -0.4184 5.4141 -0.1336 H 1 UNK 0.1997 7 H2 -0.9814 3.8631 0.0945 H 1 UNK 0.1997 8 H3 1.4605 4.5978 -1.3448 H 1 UNK 0.0860 9 H4 0.8706 2.9711 -1.1065 H 1 UNK 0.0860 10 H5 1.0229 3.7199 1.4955 H 1 UNK 0.0619 11 H6 3.4673 4.2937 -0.0765 H 1 UNK 0.0534 12 H7 3.3476 4.0687 1.6927 H 1 UNK 0.0534 @BOND 1 1 2 1 2 2 3 1 3 3 4 2 4 1 5 1 5 1 6 1 6 1 7 1 7 2 8 1 8 2 9 1 9 3 10 1 10 4 11 1 11 4 12 1 @MOLECULE FDBF01505 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.0530 -0.1260 -0.6460 C.3 1 UNK 0.0815 2 S 2.5700 0.2290 0.1840 S.O2 1 UNK 0.0769 3 O 3.2900 -1.0130 0.4000 O.2 1 UNK -0.1477 4 O1 2.3020 1.1490 1.2740 O.3 1 UNK -0.2542 5 O2 3.2890 1.0480 -1.0290 O.2 1 UNK -0.1477 6 H 1.2380 -0.8042 -1.4527 H 1 UNK 0.0489 7 H1 0.6364 0.7812 -1.0312 H 1 UNK 0.0489 8 H2 0.3651 -0.5702 0.0427 H 1 UNK 0.0489 9 H3 1.8139 1.9164 0.9368 H 1 UNK 0.2445 @BOND 1 5 2 2 2 1 2 1 3 2 3 2 4 2 4 1 5 1 6 1 6 1 7 1 7 1 8 1 8 4 9 1 @MOLECULE FDBF01506 11 10 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.1800 -1.0650 0.1760 C.3 1 UNK -0.0467 2 C1 1.0530 -0.1260 -0.6460 C.3 1 UNK 0.0519 3 S 2.5700 0.2290 0.1840 S.3 1 UNK -0.0808 4 O 3.2900 -1.0130 0.4000 O.2 1 UNK -0.1853 5 O1 2.3020 1.1490 1.2740 O.3 1 UNK -0.7245 6 O2 3.2890 1.0480 -1.0290 O.2 1 UNK -0.1853 7 H -0.7296 -1.2604 -0.3525 H 1 UNK 0.0245 8 H1 -0.0454 -0.6096 1.1177 H 1 UNK 0.0245 9 H2 0.7017 -1.9846 0.3403 H 1 UNK 0.0245 10 H3 0.5229 0.7889 -0.8100 H 1 UNK 0.0487 11 H4 1.2803 -0.6033 -1.5763 H 1 UNK 0.0487 @BOND 1 6 3 2 2 2 1 1 3 2 3 1 4 3 4 2 5 3 5 1 6 1 7 1 7 1 8 1 8 1 9 1 9 2 10 1 10 2 11 1 @MOLECULE FDBF01507 14 13 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.1280 -1.4090 -0.5270 C.3 1 UNK -0.0638 2 C1 0.1800 -1.0650 0.1760 C.3 1 UNK -0.0374 3 C2 1.0530 -0.1260 -0.6460 C.3 1 UNK 0.0544 4 S 2.5700 0.2290 0.1840 S.3 1 UNK -0.0806 5 O 3.2900 -1.0130 0.4000 O.2 1 UNK -0.1853 6 O1 2.3020 1.1490 1.2740 O.3 1 UNK -0.7245 7 O2 3.2890 1.0480 -1.0290 O.2 1 UNK -0.1853 8 H -1.7019 -2.0684 0.0901 H 1 UNK 0.0230 9 H1 -0.9162 -1.8878 -1.4601 H 1 UNK 0.0230 10 H2 -1.6841 -0.5123 -0.7044 H 1 UNK 0.0230 11 H3 -0.0457 -0.5944 1.1101 H 1 UNK 0.0278 12 H4 0.7237 -1.9759 0.3163 H 1 UNK 0.0278 13 H5 0.5229 0.7889 -0.8100 H 1 UNK 0.0490 14 H6 1.2803 -0.6033 -1.5763 H 1 UNK 0.0490 @BOND 1 7 4 2 2 3 2 1 3 3 4 1 4 1 2 1 5 4 5 2 6 4 6 1 7 1 8 1 8 1 9 1 9 1 10 1 10 2 11 1 11 2 12 1 12 3 13 1 13 3 14 1 @MOLECULE FDBF01508 18 17 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.1280 -1.4090 -0.5270 C.3 1 UNK 0.0113 2 C1 0.1800 -1.0650 0.1760 C.3 1 UNK -0.0402 3 C2 1.0530 -0.1260 -0.6460 C.3 1 UNK -0.0639 4 O -3.1510 -0.2620 1.2120 O.2 1 UNK -0.2761 5 C3 -2.8880 0.2290 0.1170 C.2 1 UNK 0.2099 6 N -1.9400 -0.2490 -0.7780 N.am 1 UNK -0.3155 7 C4 -3.5780 1.4700 -0.3820 C.3 1 UNK 0.0121 8 H -0.9021 -1.8785 -1.4616 H 1 UNK 0.0462 9 H1 -1.6816 -2.0602 0.1167 H 1 UNK 0.0462 10 H2 -0.0457 -0.5944 1.1101 H 1 UNK 0.0278 11 H3 0.7237 -1.9759 0.3163 H 1 UNK 0.0278 12 H4 0.5346 0.7967 -0.8034 H 1 UNK 0.0230 13 H5 1.2716 -0.5779 -1.5909 H 1 UNK 0.0230 14 H6 1.9661 0.0629 -0.1212 H 1 UNK 0.0230 15 H7 -1.8174 0.2312 -1.6286 H 1 UNK 0.1487 16 H8 -3.2007 1.7228 -1.3508 H 1 UNK 0.0322 17 H9 -3.3927 2.2777 0.2948 H 1 UNK 0.0322 18 H10 -4.6312 1.2918 -0.4448 H 1 UNK 0.0322 @BOND 1 6 1 1 2 6 5 am 3 3 2 1 4 1 2 1 5 7 5 1 6 5 4 2 7 1 8 1 8 1 9 1 9 2 10 1 10 2 11 1 11 3 12 1 12 3 13 1 13 3 14 1 14 6 15 1 15 7 16 1 16 7 17 1 17 7 18 1 @MOLECULE FDBF01509 19 19 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.0680 -0.0110 -0.6990 C.ar 1 UNK 0.1174 2 C1 1.5280 -1.1810 -0.1070 C.ar 1 UNK -0.0172 3 C2 2.7680 -1.1880 0.5300 C.ar 1 UNK -0.0468 4 C3 3.5390 -0.0270 0.5700 C.ar 1 UNK -0.0557 5 C4 3.0700 1.1430 -0.0280 C.ar 1 UNK -0.0468 6 C5 1.8290 1.1510 -0.6650 C.ar 1 UNK -0.0172 7 C6 3.2710 -2.4390 1.1690 C.3 1 UNK -0.0396 8 C7 3.8940 2.3850 0.0150 C.3 1 UNK -0.0396 9 O -0.1530 -0.0030 -1.3260 O.3 1 UNK -0.5068 10 H 0.9555 -2.0390 -0.1387 H 1 UNK 0.0657 11 H1 4.4567 -0.0331 1.0420 H 1 UNK 0.0623 12 H2 1.4784 2.0145 -1.1082 H 1 UNK 0.0657 13 H3 2.5513 -3.2201 1.0393 H 1 UNK 0.0278 14 H4 3.4273 -2.2680 2.2136 H 1 UNK 0.0278 15 H5 4.1951 -2.7261 0.7124 H 1 UNK 0.0278 16 H6 3.3772 3.1736 -0.4910 H 1 UNK 0.0278 17 H7 4.8327 2.2071 -0.4668 H 1 UNK 0.0278 18 H8 4.0634 2.6656 1.0336 H 1 UNK 0.0278 19 H9 -0.4686 0.7828 -1.7270 H 1 UNK 0.2921 @BOND 1 9 1 1 2 1 6 ar 3 1 2 ar 4 6 5 ar 5 2 3 ar 6 5 8 1 7 5 4 ar 8 3 4 ar 9 3 7 1 10 2 10 1 11 4 11 1 12 6 12 1 13 7 13 1 14 7 14 1 15 7 15 1 16 8 16 1 17 8 17 1 18 8 18 1 19 9 19 1 @MOLECULE FDBF01510 22 22 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.1390 -0.8890 -0.8240 C.3 1 UNK 0.0788 2 C1 1.0680 -0.0110 -0.6990 C.ar 1 UNK 0.1206 3 C2 1.5280 -1.1810 -0.1070 C.ar 1 UNK -0.0170 4 C3 2.7680 -1.1880 0.5300 C.ar 1 UNK -0.0467 5 C4 3.5390 -0.0270 0.5700 C.ar 1 UNK -0.0557 6 C5 3.0700 1.1430 -0.0280 C.ar 1 UNK -0.0467 7 C6 1.8290 1.1510 -0.6650 C.ar 1 UNK -0.0170 8 C7 3.2710 -2.4390 1.1690 C.3 1 UNK -0.0396 9 C8 3.8940 2.3850 0.0150 C.3 1 UNK -0.0396 10 O -0.1530 -0.0030 -1.3260 O.3 1 UNK -0.4951 11 H -2.0370 -0.7846 -1.3964 H 1 UNK 0.0660 12 H1 -1.3400 -0.6554 0.2006 H 1 UNK 0.0660 13 H2 -0.7843 -1.8958 -0.8973 H 1 UNK 0.0660 14 H3 0.9555 -2.0390 -0.1387 H 1 UNK 0.0657 15 H4 4.4567 -0.0331 1.0420 H 1 UNK 0.0623 16 H5 1.4784 2.0145 -1.1082 H 1 UNK 0.0657 17 H6 2.5513 -3.2201 1.0393 H 1 UNK 0.0278 18 H7 3.4273 -2.2680 2.2136 H 1 UNK 0.0278 19 H8 4.1951 -2.7261 0.7124 H 1 UNK 0.0278 20 H9 3.3772 3.1736 -0.4910 H 1 UNK 0.0278 21 H10 4.8327 2.2071 -0.4668 H 1 UNK 0.0278 22 H11 4.0634 2.6656 1.0336 H 1 UNK 0.0278 @BOND 1 10 1 1 2 10 2 1 3 2 7 ar 4 2 3 ar 5 7 6 ar 6 3 4 ar 7 6 9 1 8 6 5 ar 9 4 5 ar 10 4 8 1 11 1 11 1 12 1 12 1 13 1 13 1 14 3 14 1 15 5 15 1 16 7 16 1 17 8 17 1 18 8 18 1 19 8 19 1 20 9 20 1 21 9 21 1 22 9 22 1 @MOLECULE FDBF01511 15 15 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.1390 -0.8890 -0.8240 C.3 1 UNK 0.0827 2 O -2.6200 0.9320 -0.2800 O.3 1 UNK -0.4432 3 C1 -2.5120 -0.2760 -1.0600 C.3 1 UNK 0.1430 4 C2 -3.6460 -1.1510 -0.5680 C.3 1 UNK 0.0541 5 N -3.9540 -0.5780 0.7000 N.am 1 UNK -0.2775 6 C3 -3.3940 0.6740 0.8240 C.2 1 UNK 0.4008 7 O1 -3.5490 1.4600 1.7480 O.2 1 UNK -0.2265 8 O2 -0.1530 -0.0030 -1.3260 O.3 1 UNK -0.3913 9 H -0.9874 -1.0396 0.2244 H 1 UNK 0.0594 10 H1 -1.0701 -1.8322 -1.3245 H 1 UNK 0.0594 11 H2 -2.5932 -0.1282 -2.1166 H 1 UNK 0.0774 12 H3 -3.3320 -2.1688 -0.4658 H 1 UNK 0.0500 13 H4 -4.4815 -1.1799 -1.2359 H 1 UNK 0.0500 14 H5 -4.4950 -1.0185 1.3947 H 1 UNK 0.1521 15 H6 -0.2211 0.8495 -0.8682 H 1 UNK 0.2096 @BOND 1 8 1 1 2 3 1 1 3 3 4 1 4 3 2 1 5 4 5 1 6 2 6 1 7 5 6 am 8 6 7 2 9 1 9 1 10 1 10 1 11 3 11 1 12 4 12 1 13 4 13 1 14 5 14 1 15 8 15 1 @MOLECULE FDBF01512 15 14 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.4330 -1.1420 0.4650 C.3 1 UNK 0.0371 2 N -5.5810 -1.6170 -1.0160 N.1 1 UNK -0.1966 3 C1 -4.6420 -1.4000 -0.3700 C.1 1 UNK 0.0628 4 C2 -3.8230 -1.3520 1.9900 C.3 1 UNK -0.0339 5 C3 -4.2710 -2.7820 2.3370 C.3 1 UNK -0.0617 6 C4 -4.9060 -0.3710 2.4800 C.3 1 UNK -0.0617 7 H -3.0965 -0.1377 0.3130 H 1 UNK 0.0420 8 H1 -2.6466 -1.8138 0.1908 H 1 UNK 0.0420 9 H2 -2.9043 -1.1544 2.5017 H 1 UNK 0.0305 10 H3 -5.1900 -2.9997 1.8342 H 1 UNK 0.0233 11 H4 -4.4147 -2.8641 3.3941 H 1 UNK 0.0233 12 H5 -3.5199 -3.4769 2.0241 H 1 UNK 0.0233 13 H6 -5.8245 -0.5689 1.9681 H 1 UNK 0.0233 14 H7 -4.5950 0.6329 2.2793 H 1 UNK 0.0233 15 H8 -5.0504 -0.4959 3.5328 H 1 UNK 0.0233 @BOND 1 2 3 3 2 3 1 1 3 1 4 1 4 4 5 1 5 4 6 1 6 1 7 1 7 1 8 1 8 4 9 1 9 5 10 1 10 5 11 1 11 5 12 1 12 6 13 1 13 6 14 1 14 6 15 1 @MOLECULE FDBF01513 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.4330 -1.1420 0.4650 C.3 1 UNK 0.0320 2 N -5.5810 -1.6170 -1.0160 N.1 1 UNK -0.1966 3 C1 -4.6420 -1.4000 -0.3700 C.1 1 UNK 0.0622 4 C2 -2.3500 -2.1980 0.0390 C.3 1 UNK -0.0524 5 H -3.6707 -1.2566 1.5019 H 1 UNK 0.0415 6 H1 -3.0733 -0.1448 0.3201 H 1 UNK 0.0415 7 H2 -2.7339 -3.1848 0.1934 H 1 UNK 0.0239 8 H3 -1.4678 -2.0621 0.6291 H 1 UNK 0.0239 9 H4 -2.1109 -2.0662 -0.9956 H 1 UNK 0.0239 @BOND 1 2 3 3 2 3 1 1 3 4 1 1 4 1 5 1 5 1 6 1 6 4 7 1 7 4 8 1 8 4 9 1 @MOLECULE FDBF01514 16 16 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.4330 -1.1420 0.4650 C.3 1 UNK 0.0598 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 0.0672 4 C2 -2.8640 0.2850 0.2830 C.ar 1 UNK -0.0336 5 C3 -3.4830 1.1760 -0.5950 C.ar 1 UNK -0.0576 6 C4 -2.9700 2.4620 -0.7590 C.ar 1 UNK -0.0615 7 C5 -1.8380 2.8590 -0.0460 C.ar 1 UNK -0.0617 8 C6 -1.2200 1.9680 0.8320 C.ar 1 UNK -0.0615 9 C7 -1.7320 0.6810 0.9960 C.ar 1 UNK -0.0576 10 H -2.6755 -1.8478 0.1950 H 1 UNK 0.0467 11 H1 -3.7254 -1.2410 1.4895 H 1 UNK 0.0467 12 H2 -4.3201 0.8830 -1.1226 H 1 UNK 0.0621 13 H3 -3.4278 3.1208 -1.4082 H 1 UNK 0.0618 14 H4 -1.4583 3.8108 -0.1680 H 1 UNK 0.0618 15 H5 -0.3835 2.2614 1.3604 H 1 UNK 0.0618 16 H6 -1.2737 0.0219 1.6445 H 1 UNK 0.0621 @BOND 1 2 3 3 2 6 5 ar 3 6 7 ar 4 5 4 ar 5 3 1 1 6 7 8 ar 7 4 1 1 8 4 9 ar 9 8 9 ar 10 1 10 1 11 1 11 1 12 5 12 1 13 6 13 1 14 7 14 1 15 8 15 1 16 9 16 1 @MOLECULE FDBF01515 20 20 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.4330 -1.1420 0.4650 C.3 1 UNK 0.0598 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 0.0672 4 O -1.3280 4.1130 -0.1970 O.3 1 UNK -0.4951 5 C2 -0.1700 4.4380 0.5680 C.3 1 UNK 0.0788 6 C3 -2.8640 0.2850 0.2830 C.ar 1 UNK -0.0334 7 C4 -3.4830 1.1760 -0.5950 C.ar 1 UNK -0.0542 8 C5 -2.9700 2.4620 -0.7590 C.ar 1 UNK -0.0197 9 C6 -1.8380 2.8590 -0.0460 C.ar 1 UNK 0.1201 10 C7 -1.2200 1.9680 0.8320 C.ar 1 UNK -0.0197 11 C8 -1.7320 0.6810 0.9960 C.ar 1 UNK -0.0542 12 H -2.6755 -1.8478 0.1950 H 1 UNK 0.0467 13 H1 -3.7254 -1.2410 1.4895 H 1 UNK 0.0467 14 H2 0.1255 5.4446 0.3575 H 1 UNK 0.0660 15 H3 0.6263 3.7713 0.3105 H 1 UNK 0.0660 16 H4 -0.3925 4.3421 1.6102 H 1 UNK 0.0660 17 H5 -4.3201 0.8830 -1.1226 H 1 UNK 0.0622 18 H6 -3.4278 3.1208 -1.4082 H 1 UNK 0.0654 19 H7 -0.3835 2.2614 1.3604 H 1 UNK 0.0654 20 H8 -1.2737 0.0219 1.6445 H 1 UNK 0.0622 @BOND 1 2 3 3 2 8 7 ar 3 8 9 ar 4 7 6 ar 5 3 1 1 6 4 9 1 7 4 5 1 8 9 10 ar 9 6 1 1 10 6 11 ar 11 10 11 ar 12 1 12 1 13 1 13 1 14 5 14 1 15 5 15 1 16 5 16 1 17 7 17 1 18 8 18 1 19 10 19 1 20 11 20 1 @MOLECULE FDBF01516 18 17 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.4330 -1.1420 0.4650 C.3 1 UNK 0.0457 2 N -5.5810 -1.6170 -1.0160 N.1 1 UNK -0.1963 3 C1 -4.6420 -1.4000 -0.3700 C.1 1 UNK 0.0659 4 C2 -2.3500 -2.1980 0.0390 C.3 1 UNK -0.0493 5 C3 -3.8230 -1.3520 1.9900 C.3 1 UNK -0.0313 6 C4 -4.2710 -2.7820 2.3370 C.3 1 UNK -0.0615 7 C5 -4.9060 -0.3710 2.4800 C.3 1 UNK -0.0615 8 H -3.0598 -0.1479 0.3333 H 1 UNK 0.0453 9 H1 -2.7402 -3.1847 0.1773 H 1 UNK 0.0242 10 H2 -1.4741 -2.0732 0.6408 H 1 UNK 0.0242 11 H3 -2.0983 -2.0551 -0.9911 H 1 UNK 0.0242 12 H4 -2.9043 -1.1544 2.5017 H 1 UNK 0.0308 13 H5 -5.1900 -2.9997 1.8342 H 1 UNK 0.0233 14 H6 -4.4147 -2.8641 3.3941 H 1 UNK 0.0233 15 H7 -3.5199 -3.4769 2.0241 H 1 UNK 0.0233 16 H8 -5.8245 -0.5689 1.9681 H 1 UNK 0.0233 17 H9 -4.5950 0.6329 2.2793 H 1 UNK 0.0233 18 H10 -5.0504 -0.4959 3.5328 H 1 UNK 0.0233 @BOND 1 2 3 3 2 3 1 1 3 4 1 1 4 1 5 1 5 5 6 1 6 5 7 1 7 1 8 1 8 4 9 1 9 4 10 1 10 4 11 1 11 5 12 1 12 6 13 1 13 6 14 1 14 6 15 1 15 7 16 1 16 7 17 1 17 7 18 1 @MOLECULE FDBF01517 25 25 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.4330 -1.1420 0.4650 C.3 1 UNK 0.0734 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 0.0708 4 C2 -3.8230 -1.3520 1.9900 C.3 1 UNK -0.0270 5 C3 -4.2710 -2.7820 2.3370 C.3 1 UNK -0.0612 6 C4 -4.9060 -0.3710 2.4800 C.3 1 UNK -0.0612 7 C5 -2.8640 0.2850 0.2830 C.ar 1 UNK -0.0303 8 C6 -3.4830 1.1760 -0.5950 C.ar 1 UNK -0.0573 9 C7 -2.9700 2.4620 -0.7590 C.ar 1 UNK -0.0615 10 C8 -1.8380 2.8590 -0.0460 C.ar 1 UNK -0.0617 11 C9 -1.2200 1.9680 0.8320 C.ar 1 UNK -0.0615 12 C10 -1.7320 0.6810 0.9960 C.ar 1 UNK -0.0573 13 H -2.6713 -1.8251 0.1519 H 1 UNK 0.0505 14 H1 -2.9043 -1.1544 2.5017 H 1 UNK 0.0311 15 H2 -5.1900 -2.9997 1.8342 H 1 UNK 0.0233 16 H3 -4.4147 -2.8641 3.3941 H 1 UNK 0.0233 17 H4 -3.5199 -3.4769 2.0241 H 1 UNK 0.0233 18 H5 -5.8245 -0.5689 1.9681 H 1 UNK 0.0233 19 H6 -4.5950 0.6329 2.2793 H 1 UNK 0.0233 20 H7 -5.0504 -0.4959 3.5328 H 1 UNK 0.0233 21 H8 -4.3201 0.8830 -1.1226 H 1 UNK 0.0621 22 H9 -3.4278 3.1208 -1.4082 H 1 UNK 0.0618 23 H10 -1.4583 3.8108 -0.1680 H 1 UNK 0.0618 24 H11 -0.3835 2.2614 1.3604 H 1 UNK 0.0618 25 H12 -1.2737 0.0219 1.6445 H 1 UNK 0.0621 @BOND 1 2 3 3 2 9 8 ar 3 9 10 ar 4 8 7 ar 5 3 1 1 6 10 11 ar 7 7 1 1 8 7 12 ar 9 1 4 1 10 11 12 ar 11 4 5 1 12 4 6 1 13 1 13 1 14 4 14 1 15 5 15 1 16 5 16 1 17 5 17 1 18 6 18 1 19 6 19 1 20 6 20 1 21 8 21 1 22 9 22 1 23 10 23 1 24 11 24 1 25 12 25 1 @MOLECULE FDBF01518 19 19 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.4330 -1.1420 0.4650 C.3 1 UNK 0.0682 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 0.0703 4 C2 -2.3500 -2.1980 0.0390 C.3 1 UNK -0.0454 5 C3 -2.8640 0.2850 0.2830 C.ar 1 UNK -0.0308 6 C4 -3.4830 1.1760 -0.5950 C.ar 1 UNK -0.0573 7 C5 -2.9700 2.4620 -0.7590 C.ar 1 UNK -0.0615 8 C6 -1.8380 2.8590 -0.0460 C.ar 1 UNK -0.0617 9 C7 -1.2200 1.9680 0.8320 C.ar 1 UNK -0.0615 10 C8 -1.7320 0.6810 0.9960 C.ar 1 UNK -0.0573 11 H -3.7014 -1.2264 1.4974 H 1 UNK 0.0500 12 H1 -2.1174 -2.0719 -0.9978 H 1 UNK 0.0245 13 H2 -2.7306 -3.1847 0.2017 H 1 UNK 0.0245 14 H3 -1.4647 -2.0564 0.6230 H 1 UNK 0.0245 15 H4 -4.3201 0.8830 -1.1226 H 1 UNK 0.0621 16 H5 -3.4278 3.1208 -1.4082 H 1 UNK 0.0618 17 H6 -1.4583 3.8108 -0.1680 H 1 UNK 0.0618 18 H7 -0.3835 2.2614 1.3604 H 1 UNK 0.0618 19 H8 -1.2737 0.0219 1.6445 H 1 UNK 0.0621 @BOND 1 2 3 3 2 7 6 ar 3 7 8 ar 4 6 5 ar 5 3 1 1 6 8 9 ar 7 4 1 1 8 5 1 1 9 5 10 ar 10 9 10 ar 11 1 11 1 12 4 12 1 13 4 13 1 14 4 14 1 15 6 15 1 16 7 16 1 17 8 17 1 18 9 18 1 19 10 19 1 @MOLECULE FDBF01519 12 11 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.4330 -1.1420 0.4650 C.3 1 UNK 0.0345 2 N -5.5810 -1.6170 -1.0160 N.1 1 UNK -0.1966 3 C1 -4.6420 -1.4000 -0.3700 C.1 1 UNK 0.0625 4 C2 -2.3500 -2.1980 0.0390 C.3 1 UNK -0.0431 5 C3 -1.6370 -1.9030 -1.2980 C.3 1 UNK -0.0644 6 H -3.6707 -1.2566 1.5019 H 1 UNK 0.0418 7 H1 -3.0733 -0.1448 0.3201 H 1 UNK 0.0418 8 H2 -1.6075 -2.2399 0.8083 H 1 UNK 0.0272 9 H3 -2.8729 -3.1212 -0.0999 H 1 UNK 0.0272 10 H4 -1.0940 -0.9845 -1.2176 H 1 UNK 0.0230 11 H5 -2.3636 -1.8205 -2.0791 H 1 UNK 0.0230 12 H6 -0.9592 -2.6995 -1.5241 H 1 UNK 0.0230 @BOND 1 5 4 1 2 2 3 3 3 3 1 1 4 4 1 1 5 1 6 1 6 1 7 1 7 4 8 1 8 4 9 1 9 5 10 1 10 5 11 1 11 5 12 1 @MOLECULE FDBF01520 20 20 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.4330 -1.1420 0.4650 C.3 1 UNK 0.0599 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 0.0672 4 C2 -2.8640 0.2850 0.2830 C.ar 1 UNK -0.0302 5 C3 -3.4830 1.1760 -0.5950 C.ar 1 UNK -0.0158 6 C4 -2.9700 2.4620 -0.7590 C.ar 1 UNK 0.1204 7 C5 -1.8380 2.8590 -0.0460 C.ar 1 UNK -0.0199 8 C6 -1.2200 1.9680 0.8320 C.ar 1 UNK -0.0580 9 C7 -1.7320 0.6810 0.9960 C.ar 1 UNK -0.0574 10 O -3.5830 3.3230 -1.6190 O.3 1 UNK -0.4951 11 C8 -4.7340 2.8400 -2.3080 C.3 1 UNK 0.0788 12 H -2.6755 -1.8478 0.1950 H 1 UNK 0.0467 13 H1 -3.7254 -1.2410 1.4895 H 1 UNK 0.0467 14 H2 -4.3201 0.8830 -1.1226 H 1 UNK 0.0657 15 H3 -1.4583 3.8108 -0.1680 H 1 UNK 0.0654 16 H4 -0.3835 2.2614 1.3604 H 1 UNK 0.0619 17 H5 -1.2737 0.0219 1.6445 H 1 UNK 0.0621 18 H6 -5.1162 3.6088 -2.9465 H 1 UNK 0.0660 19 H7 -5.4839 2.5608 -1.5976 H 1 UNK 0.0660 20 H8 -4.4657 1.9879 -2.8969 H 1 UNK 0.0660 @BOND 1 11 10 1 2 10 6 1 3 2 3 3 4 6 5 ar 5 6 7 ar 6 5 4 ar 7 3 1 1 8 7 8 ar 9 4 1 1 10 4 9 ar 11 8 9 ar 12 1 12 1 13 1 13 1 14 5 14 1 15 7 15 1 16 8 16 1 17 9 17 1 18 11 18 1 19 11 19 1 20 11 20 1 @MOLECULE FDBF01521 23 23 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.4330 -1.1420 0.4650 C.3 1 UNK 0.0682 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 0.0703 4 O -1.3280 4.1130 -0.1970 O.3 1 UNK -0.4951 5 C2 -0.1700 4.4380 0.5680 C.3 1 UNK 0.0788 6 C3 -2.3500 -2.1980 0.0390 C.3 1 UNK -0.0454 7 C4 -2.8640 0.2850 0.2830 C.ar 1 UNK -0.0306 8 C5 -3.4830 1.1760 -0.5950 C.ar 1 UNK -0.0539 9 C6 -2.9700 2.4620 -0.7590 C.ar 1 UNK -0.0197 10 C7 -1.8380 2.8590 -0.0460 C.ar 1 UNK 0.1201 11 C8 -1.2200 1.9680 0.8320 C.ar 1 UNK -0.0197 12 C9 -1.7320 0.6810 0.9960 C.ar 1 UNK -0.0539 13 H -3.7014 -1.2264 1.4974 H 1 UNK 0.0500 14 H1 0.1255 5.4446 0.3575 H 1 UNK 0.0660 15 H2 0.6263 3.7713 0.3105 H 1 UNK 0.0660 16 H3 -0.3925 4.3421 1.6102 H 1 UNK 0.0660 17 H4 -2.1174 -2.0719 -0.9978 H 1 UNK 0.0245 18 H5 -2.7306 -3.1847 0.2017 H 1 UNK 0.0245 19 H6 -1.4647 -2.0564 0.6230 H 1 UNK 0.0245 20 H7 -4.3201 0.8830 -1.1226 H 1 UNK 0.0622 21 H8 -3.4278 3.1208 -1.4082 H 1 UNK 0.0654 22 H9 -0.3835 2.2614 1.3604 H 1 UNK 0.0654 23 H10 -1.2737 0.0219 1.6445 H 1 UNK 0.0622 @BOND 1 2 3 3 2 9 8 ar 3 9 10 ar 4 8 7 ar 5 3 1 1 6 4 10 1 7 4 5 1 8 10 11 ar 9 6 1 1 10 7 1 1 11 7 12 ar 12 11 12 ar 13 1 13 1 14 5 14 1 15 5 15 1 16 5 16 1 17 6 17 1 18 6 18 1 19 6 19 1 20 8 20 1 21 9 21 1 22 11 22 1 23 12 23 1 @MOLECULE FDBF01522 22 22 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.4090 -2.1770 -0.8080 C.3 1 UNK -0.0613 2 C1 3.1840 -0.9080 0.4350 C.ar 1 UNK -0.0442 3 C2 4.4880 -1.2300 0.0610 C.ar 1 UNK -0.0168 4 C3 5.4570 -0.2290 -0.0220 C.ar 1 UNK 0.1204 5 C4 5.1200 1.0930 0.2700 C.ar 1 UNK -0.0199 6 C5 3.8160 1.4140 0.6440 C.ar 1 UNK -0.0580 7 C6 2.8470 0.4140 0.7260 C.ar 1 UNK -0.0584 8 C7 2.1360 -1.9900 0.5230 C.3 1 UNK -0.0304 9 O 6.7280 -0.5550 -0.3880 O.3 1 UNK -0.4951 10 C8 6.9890 -1.9290 -0.6700 C.3 1 UNK 0.0788 11 H 0.6756 -2.9497 -0.7083 H 1 UNK 0.0233 12 H1 2.1146 -2.4505 -1.5645 H 1 UNK 0.0233 13 H2 0.9278 -1.2618 -1.0832 H 1 UNK 0.0233 14 H3 4.7366 -2.2082 -0.1544 H 1 UNK 0.0657 15 H4 5.8363 1.8334 0.2091 H 1 UNK 0.0654 16 H5 3.5674 2.3920 0.8603 H 1 UNK 0.0619 17 H6 1.8814 0.6520 1.0018 H 1 UNK 0.0620 18 H7 2.6092 -2.9110 0.7928 H 1 UNK 0.0311 19 H8 1.4165 -1.7005 1.2601 H 1 UNK 0.0311 20 H9 8.0167 -2.0481 -0.9431 H 1 UNK 0.0660 21 H10 6.3657 -2.2520 -1.4775 H 1 UNK 0.0660 22 H11 6.7804 -2.5173 0.1990 H 1 UNK 0.0660 @BOND 1 1 8 1 2 10 9 1 3 9 4 1 4 4 3 ar 5 4 5 ar 6 3 2 ar 7 5 6 ar 8 2 8 1 9 2 7 ar 10 6 7 ar 11 1 11 1 12 1 12 1 13 1 13 1 14 3 14 1 15 5 15 1 16 6 16 1 17 7 17 1 18 8 18 1 19 8 19 1 20 10 20 1 21 10 21 1 22 10 22 1 @MOLECULE FDBF01523 21 20 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.4330 -1.1420 0.4650 C.3 1 UNK 0.0483 2 N -5.5810 -1.6170 -1.0160 N.1 1 UNK -0.1963 3 C1 -4.6420 -1.4000 -0.3700 C.1 1 UNK 0.0661 4 C2 -2.3500 -2.1980 0.0390 C.3 1 UNK -0.0400 5 C3 -3.8230 -1.3520 1.9900 C.3 1 UNK -0.0311 6 C4 -4.2710 -2.7820 2.3370 C.3 1 UNK -0.0615 7 C5 -4.9060 -0.3710 2.4800 C.3 1 UNK -0.0615 8 C6 -1.6370 -1.9030 -1.2980 C.3 1 UNK -0.0641 9 H -3.0598 -0.1479 0.3333 H 1 UNK 0.0456 10 H1 -1.6075 -2.2399 0.8083 H 1 UNK 0.0275 11 H2 -2.8729 -3.1212 -0.0999 H 1 UNK 0.0275 12 H3 -2.9043 -1.1544 2.5017 H 1 UNK 0.0308 13 H4 -5.1900 -2.9997 1.8342 H 1 UNK 0.0233 14 H5 -4.4147 -2.8641 3.3941 H 1 UNK 0.0233 15 H6 -3.5199 -3.4769 2.0241 H 1 UNK 0.0233 16 H7 -5.8245 -0.5689 1.9681 H 1 UNK 0.0233 17 H8 -4.5950 0.6329 2.2793 H 1 UNK 0.0233 18 H9 -5.0504 -0.4959 3.5328 H 1 UNK 0.0233 19 H10 -1.0940 -0.9845 -1.2176 H 1 UNK 0.0230 20 H11 -2.3636 -1.8205 -2.0791 H 1 UNK 0.0230 21 H12 -0.9592 -2.6995 -1.5241 H 1 UNK 0.0230 @BOND 1 8 4 1 2 2 3 3 3 3 1 1 4 4 1 1 5 1 5 1 6 5 6 1 7 5 7 1 8 1 9 1 9 4 10 1 10 4 11 1 11 5 12 1 12 6 13 1 13 6 14 1 14 6 15 1 15 7 16 1 16 7 17 1 17 7 18 1 18 8 19 1 19 8 20 1 20 8 21 1 @MOLECULE FDBF01524 22 22 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.4330 -1.1420 0.4650 C.3 1 UNK 0.0708 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 0.0705 4 C2 -2.3500 -2.1980 0.0390 C.3 1 UNK -0.0361 5 C3 -2.8640 0.2850 0.2830 C.ar 1 UNK -0.0305 6 C4 -3.4830 1.1760 -0.5950 C.ar 1 UNK -0.0573 7 C5 -2.9700 2.4620 -0.7590 C.ar 1 UNK -0.0615 8 C6 -1.8380 2.8590 -0.0460 C.ar 1 UNK -0.0617 9 C7 -1.2200 1.9680 0.8320 C.ar 1 UNK -0.0615 10 C8 -1.7320 0.6810 0.9960 C.ar 1 UNK -0.0573 11 C9 -1.6370 -1.9030 -1.2980 C.3 1 UNK -0.0638 12 H -3.7014 -1.2264 1.4974 H 1 UNK 0.0503 13 H1 -1.6075 -2.2399 0.8083 H 1 UNK 0.0278 14 H2 -2.8729 -3.1212 -0.0999 H 1 UNK 0.0278 15 H3 -4.3201 0.8830 -1.1226 H 1 UNK 0.0621 16 H4 -3.4278 3.1208 -1.4082 H 1 UNK 0.0618 17 H5 -1.4583 3.8108 -0.1680 H 1 UNK 0.0618 18 H6 -0.3835 2.2614 1.3604 H 1 UNK 0.0618 19 H7 -1.2737 0.0219 1.6445 H 1 UNK 0.0621 20 H8 -1.0940 -0.9845 -1.2176 H 1 UNK 0.0230 21 H9 -2.3636 -1.8205 -2.0791 H 1 UNK 0.0230 22 H10 -0.9592 -2.6995 -1.5241 H 1 UNK 0.0230 @BOND 1 11 4 1 2 2 3 3 3 7 6 ar 4 7 8 ar 5 6 5 ar 6 3 1 1 7 8 9 ar 8 4 1 1 9 5 1 1 10 5 10 ar 11 9 10 ar 12 1 12 1 13 4 13 1 14 4 14 1 15 6 15 1 16 7 16 1 17 8 17 1 18 9 18 1 19 10 19 1 20 11 20 1 21 11 21 1 22 11 22 1 @MOLECULE FDBF01525 15 14 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.4330 -1.1420 0.4650 C.3 1 UNK 0.0348 2 N -5.5810 -1.6170 -1.0160 N.1 1 UNK -0.1966 3 C1 -4.6420 -1.4000 -0.3700 C.1 1 UNK 0.0625 4 C2 -0.6590 -3.0100 -1.7040 C.3 1 UNK -0.0652 5 C3 -2.3500 -2.1980 0.0390 C.3 1 UNK -0.0405 6 C4 -1.6370 -1.9030 -1.2980 C.3 1 UNK -0.0550 7 H -3.6707 -1.2566 1.5019 H 1 UNK 0.0418 8 H1 -3.0733 -0.1448 0.3201 H 1 UNK 0.0418 9 H2 -0.1959 -2.7534 -2.6338 H 1 UNK 0.0230 10 H3 -1.1898 -3.9327 -1.8126 H 1 UNK 0.0230 11 H4 0.0918 -3.1171 -0.9492 H 1 UNK 0.0230 12 H5 -1.6075 -2.2399 0.8083 H 1 UNK 0.0275 13 H6 -2.8729 -3.1212 -0.0999 H 1 UNK 0.0275 14 H7 -2.3762 -1.8013 -2.0649 H 1 UNK 0.0263 15 H8 -1.0718 -1.0034 -1.1709 H 1 UNK 0.0263 @BOND 1 4 6 1 2 6 5 1 3 2 3 3 4 3 1 1 5 5 1 1 6 1 7 1 7 1 8 1 8 4 9 1 9 4 10 1 10 4 11 1 11 5 12 1 12 5 13 1 13 6 14 1 14 6 15 1 @MOLECULE FDBF01526 23 23 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.4330 -1.1420 0.4650 C.3 1 UNK 0.0684 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 0.0703 4 C2 -2.3500 -2.1980 0.0390 C.3 1 UNK -0.0454 5 C3 -2.8640 0.2850 0.2830 C.ar 1 UNK -0.0273 6 C4 -3.4830 1.1760 -0.5950 C.ar 1 UNK -0.0155 7 C5 -2.9700 2.4620 -0.7590 C.ar 1 UNK 0.1204 8 C6 -1.8380 2.8590 -0.0460 C.ar 1 UNK -0.0199 9 C7 -1.2200 1.9680 0.8320 C.ar 1 UNK -0.0580 10 C8 -1.7320 0.6810 0.9960 C.ar 1 UNK -0.0571 11 O -3.5830 3.3230 -1.6190 O.3 1 UNK -0.4951 12 C9 -4.7340 2.8400 -2.3080 C.3 1 UNK 0.0788 13 H -3.7014 -1.2264 1.4974 H 1 UNK 0.0500 14 H1 -2.1174 -2.0719 -0.9978 H 1 UNK 0.0245 15 H2 -2.7306 -3.1847 0.2017 H 1 UNK 0.0245 16 H3 -1.4647 -2.0564 0.6230 H 1 UNK 0.0245 17 H4 -4.3201 0.8830 -1.1226 H 1 UNK 0.0657 18 H5 -1.4583 3.8108 -0.1680 H 1 UNK 0.0654 19 H6 -0.3835 2.2614 1.3604 H 1 UNK 0.0619 20 H7 -1.2737 0.0219 1.6445 H 1 UNK 0.0621 21 H8 -5.1162 3.6088 -2.9465 H 1 UNK 0.0660 22 H9 -5.4839 2.5608 -1.5976 H 1 UNK 0.0660 23 H10 -4.4657 1.9879 -2.8969 H 1 UNK 0.0660 @BOND 1 12 11 1 2 11 7 1 3 2 3 3 4 7 6 ar 5 7 8 ar 6 6 5 ar 7 3 1 1 8 8 9 ar 9 4 1 1 10 5 1 1 11 5 10 ar 12 9 10 ar 13 1 13 1 14 4 14 1 15 4 15 1 16 4 16 1 17 6 17 1 18 8 18 1 19 9 19 1 20 10 20 1 21 12 21 1 22 12 22 1 23 12 23 1 @MOLECULE FDBF01527 26 26 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.4090 -2.1770 -0.8080 C.3 1 UNK -0.0613 2 C1 3.1840 -0.9080 0.4350 C.ar 1 UNK -0.0439 3 C2 4.4880 -1.2300 0.0610 C.ar 1 UNK -0.0131 4 C3 5.4570 -0.2290 -0.0220 C.ar 1 UNK 0.1617 5 C4 5.1200 1.0930 0.2700 C.ar 1 UNK 0.1615 6 C5 3.8160 1.4140 0.6440 C.ar 1 UNK -0.0160 7 C6 2.8470 0.4140 0.7260 C.ar 1 UNK -0.0549 8 C7 2.1360 -1.9900 0.5230 C.3 1 UNK -0.0304 9 O 6.0570 2.0790 0.1930 O.3 1 UNK -0.4915 10 C8 5.6310 3.4030 0.5070 C.3 1 UNK 0.0790 11 O1 6.7280 -0.5550 -0.3880 O.3 1 UNK -0.4914 12 C9 6.9890 -1.9290 -0.6700 C.3 1 UNK 0.0790 13 H 0.6756 -2.9497 -0.7083 H 1 UNK 0.0233 14 H1 2.1146 -2.4505 -1.5645 H 1 UNK 0.0233 15 H2 0.9278 -1.2618 -1.0832 H 1 UNK 0.0233 16 H3 4.7366 -2.2082 -0.1544 H 1 UNK 0.0658 17 H4 3.5674 2.3920 0.8603 H 1 UNK 0.0655 18 H5 1.8814 0.6520 1.0018 H 1 UNK 0.0621 19 H6 2.6092 -2.9110 0.7928 H 1 UNK 0.0311 20 H7 1.4165 -1.7005 1.2601 H 1 UNK 0.0311 21 H8 6.4568 4.0762 0.4083 H 1 UNK 0.0660 22 H9 5.2660 3.4312 1.5124 H 1 UNK 0.0660 23 H10 4.8505 3.6951 -0.1641 H 1 UNK 0.0660 24 H11 8.0167 -2.0481 -0.9431 H 1 UNK 0.0660 25 H12 6.3657 -2.2520 -1.4775 H 1 UNK 0.0660 26 H13 6.7804 -2.5173 0.1990 H 1 UNK 0.0660 @BOND 1 1 8 1 2 12 11 1 3 11 4 1 4 4 3 ar 5 4 5 ar 6 3 2 ar 7 9 5 1 8 9 10 1 9 5 6 ar 10 2 8 1 11 2 7 ar 12 6 7 ar 13 1 13 1 14 1 14 1 15 1 15 1 16 3 16 1 17 6 17 1 18 7 18 1 19 8 19 1 20 8 20 1 21 10 21 1 22 10 22 1 23 10 23 1 24 12 24 1 25 12 25 1 26 12 26 1 @MOLECULE FDBF01528 20 20 0 0 0 SMALL GASTEIGER @ATOM 1 O -1.4770 1.8510 1.9260 O.2 1 UNK -0.2704 2 C -1.6370 1.5760 0.7390 C.2 1 UNK 0.2416 3 N -0.8770 2.0920 -0.3020 N.am 1 UNK -0.3253 4 O1 -4.5120 -2.2150 1.8040 O.3 1 UNK -0.4951 5 C1 -3.8740 -2.2080 3.0800 C.3 1 UNK 0.0788 6 C2 -2.6940 0.6060 0.3550 C.ar 1 UNK 0.0399 7 C3 -3.2680 0.6660 -0.9140 C.ar 1 UNK -0.0494 8 C4 -4.2620 -0.2440 -1.2740 C.ar 1 UNK -0.0576 9 C5 -4.6830 -1.2140 -0.3640 C.ar 1 UNK -0.0199 10 C6 -4.1090 -1.2740 0.9060 C.ar 1 UNK 0.1208 11 C7 -3.1150 -0.3640 1.2660 C.ar 1 UNK -0.0079 12 H -1.0662 1.8231 -1.2300 H 1 UNK 0.1453 13 H1 -0.1488 2.7268 -0.1122 H 1 UNK 0.1453 14 H2 -4.2795 -2.9912 3.6858 H 1 UNK 0.0660 15 H3 -4.0412 -1.2650 3.5572 H 1 UNK 0.0660 16 H4 -2.8227 -2.3625 2.9540 H 1 UNK 0.0660 17 H5 -2.9574 1.3839 -1.5872 H 1 UNK 0.0625 18 H6 -4.6861 -0.1997 -2.2138 H 1 UNK 0.0619 19 H7 -5.4188 -1.8869 -0.6303 H 1 UNK 0.0654 20 H8 -2.6909 -0.4080 2.2058 H 1 UNK 0.0662 @BOND 1 8 7 ar 2 8 9 ar 3 7 6 ar 4 9 10 ar 5 3 2 am 6 6 2 1 7 6 11 ar 8 2 1 2 9 10 11 ar 10 10 4 1 11 4 5 1 12 3 12 1 13 3 13 1 14 5 14 1 15 5 15 1 16 5 16 1 17 7 17 1 18 8 18 1 19 9 19 1 20 11 20 1 @MOLECULE FDBF01529 20 20 0 0 0 SMALL GASTEIGER @ATOM 1 O -1.4770 1.8510 1.9260 O.2 1 UNK -0.2704 2 C -1.6370 1.5760 0.7390 C.2 1 UNK 0.2415 3 N -0.8770 2.0920 -0.3020 N.am 1 UNK -0.3253 4 C1 -2.6940 0.6060 0.3550 C.ar 1 UNK 0.0367 5 C2 -3.2680 0.6660 -0.9140 C.ar 1 UNK -0.0462 6 C3 -4.2620 -0.2440 -1.2740 C.ar 1 UNK -0.0192 7 C4 -4.6830 -1.2140 -0.3640 C.ar 1 UNK 0.1201 8 C5 -4.1090 -1.2740 0.9060 C.ar 1 UNK -0.0192 9 C6 -3.1150 -0.3640 1.2660 C.ar 1 UNK -0.0462 10 O1 -5.6540 -2.1040 -0.7160 O.3 1 UNK -0.4951 11 C7 -7.0030 -1.7300 -0.4470 C.3 1 UNK 0.0788 12 H -1.0662 1.8231 -1.2300 H 1 UNK 0.1453 13 H1 -0.1488 2.7268 -0.1122 H 1 UNK 0.1453 14 H2 -2.9574 1.3839 -1.5872 H 1 UNK 0.0626 15 H3 -4.6861 -0.1997 -2.2138 H 1 UNK 0.0654 16 H4 -4.4198 -1.9917 1.5793 H 1 UNK 0.0654 17 H5 -2.6909 -0.4080 2.2058 H 1 UNK 0.0626 18 H6 -7.6604 -2.5104 -0.7690 H 1 UNK 0.0660 19 H7 -7.2349 -0.8281 -0.9740 H 1 UNK 0.0660 20 H8 -7.1262 -1.5708 0.6039 H 1 UNK 0.0660 @BOND 1 6 5 ar 2 6 7 ar 3 5 4 ar 4 10 11 1 5 10 7 1 6 7 8 ar 7 3 2 am 8 4 2 1 9 4 9 ar 10 2 1 2 11 8 9 ar 12 3 12 1 13 3 13 1 14 5 14 1 15 6 15 1 16 8 16 1 17 9 17 1 18 11 18 1 19 11 19 1 20 11 20 1 @MOLECULE FDBF01530 23 23 0 0 0 SMALL GASTEIGER @ATOM 1 O -1.4770 1.8510 1.9260 O.2 1 UNK -0.2702 2 C -1.6370 1.5760 0.7390 C.2 1 UNK 0.2438 3 N -0.8770 2.0920 -0.3020 N.am 1 UNK -0.3144 4 C1 0.2010 3.0240 -0.0880 C.3 1 UNK 0.0004 5 C2 -2.6940 0.6060 0.3550 C.ar 1 UNK 0.0369 6 C3 -3.2680 0.6660 -0.9140 C.ar 1 UNK -0.0462 7 C4 -4.2620 -0.2440 -1.2740 C.ar 1 UNK -0.0192 8 C5 -4.6830 -1.2140 -0.3640 C.ar 1 UNK 0.1201 9 C6 -4.1090 -1.2740 0.9060 C.ar 1 UNK -0.0192 10 C7 -3.1150 -0.3640 1.2660 C.ar 1 UNK -0.0462 11 O1 -5.6540 -2.1040 -0.7160 O.3 1 UNK -0.4951 12 C8 -7.0030 -1.7300 -0.4470 C.3 1 UNK 0.0788 13 H -1.0827 1.8101 -1.2226 H 1 UNK 0.1487 14 H1 0.2948 3.2267 0.9584 H 1 UNK 0.0426 15 H2 -0.0057 3.9345 -0.6106 H 1 UNK 0.0426 16 H3 1.1144 2.6028 -0.4530 H 1 UNK 0.0426 17 H4 -2.9574 1.3839 -1.5872 H 1 UNK 0.0626 18 H5 -4.6861 -0.1997 -2.2138 H 1 UNK 0.0654 19 H6 -4.4198 -1.9917 1.5793 H 1 UNK 0.0654 20 H7 -2.6909 -0.4080 2.2058 H 1 UNK 0.0626 21 H8 -7.6604 -2.5104 -0.7690 H 1 UNK 0.0660 22 H9 -7.2349 -0.8281 -0.9740 H 1 UNK 0.0660 23 H10 -7.1262 -1.5708 0.6039 H 1 UNK 0.0660 @BOND 1 7 6 ar 2 7 8 ar 3 6 5 ar 4 11 12 1 5 11 8 1 6 8 9 ar 7 3 4 1 8 3 2 am 9 5 2 1 10 5 10 ar 11 2 1 2 12 9 10 ar 13 3 13 1 14 4 14 1 15 4 15 1 16 4 16 1 17 6 17 1 18 7 18 1 19 9 19 1 20 10 20 1 21 12 21 1 22 12 22 1 23 12 23 1 @MOLECULE FDBF01531 29 30 0 0 0 SMALL GASTEIGER @ATOM 1 O -1.4770 1.8510 1.9260 O.2 1 UNK -0.2702 2 C -1.6370 1.5760 0.7390 C.2 1 UNK 0.2443 3 N -0.8770 2.0920 -0.3020 N.am 1 UNK -0.3072 4 C1 1.5090 2.3400 0.1210 C.ar 1 UNK -0.0303 5 C2 1.9130 1.9880 1.4090 C.ar 1 UNK -0.0571 6 C3 3.1370 1.3480 1.6050 C.ar 1 UNK -0.0615 7 C4 3.9570 1.0610 0.5140 C.ar 1 UNK -0.0617 8 C5 3.5530 1.4140 -0.7740 C.ar 1 UNK -0.0615 9 C6 2.3290 2.0530 -0.9700 C.ar 1 UNK -0.0571 10 C7 0.2010 3.0240 -0.0880 C.3 1 UNK 0.0371 11 C8 -2.6940 0.6060 0.3550 C.ar 1 UNK 0.0367 12 C9 -3.2680 0.6660 -0.9140 C.ar 1 UNK -0.0496 13 C10 -4.2620 -0.2440 -1.2740 C.ar 1 UNK -0.0610 14 C11 -4.6830 -1.2140 -0.3640 C.ar 1 UNK -0.0617 15 C12 -4.1090 -1.2740 0.9060 C.ar 1 UNK -0.0610 16 C13 -3.1150 -0.3640 1.2660 C.ar 1 UNK -0.0496 17 H -1.0827 1.8101 -1.2226 H 1 UNK 0.1493 18 H1 1.3067 2.2009 2.2165 H 1 UNK 0.0621 19 H2 3.4358 1.0868 2.5576 H 1 UNK 0.0618 20 H3 4.8624 0.5876 0.6593 H 1 UNK 0.0618 21 H4 4.1598 1.2023 -1.5815 H 1 UNK 0.0618 22 H5 2.0299 2.3136 -1.9227 H 1 UNK 0.0621 23 H6 -0.0208 3.6136 0.7770 H 1 UNK 0.0512 24 H7 0.2864 3.6316 -0.9646 H 1 UNK 0.0512 25 H8 -2.9574 1.3839 -1.5872 H 1 UNK 0.0625 26 H9 -4.6861 -0.1997 -2.2138 H 1 UNK 0.0618 27 H10 -5.4188 -1.8869 -0.6303 H 1 UNK 0.0618 28 H11 -4.4198 -1.9917 1.5793 H 1 UNK 0.0618 29 H12 -2.6909 -0.4080 2.2058 H 1 UNK 0.0625 @BOND 1 13 12 ar 2 13 14 ar 3 9 8 ar 4 9 4 ar 5 12 11 ar 6 8 7 ar 7 14 15 ar 8 3 10 1 9 3 2 am 10 10 4 1 11 4 5 ar 12 11 2 1 13 11 16 ar 14 7 6 ar 15 2 1 2 16 15 16 ar 17 5 6 ar 18 3 17 1 19 5 18 1 20 6 19 1 21 7 20 1 22 8 21 1 23 9 22 1 24 10 23 1 25 10 24 1 26 12 25 1 27 13 26 1 28 14 27 1 29 15 28 1 30 16 29 1 @MOLECULE FDBF01532 23 23 0 0 0 SMALL GASTEIGER @ATOM 1 O -1.4770 1.8510 1.9260 O.2 1 UNK -0.2702 2 C -1.6370 1.5760 0.7390 C.2 1 UNK 0.2440 3 N -0.8770 2.0920 -0.3020 N.am 1 UNK -0.3144 4 C1 0.2010 3.0240 -0.0880 C.3 1 UNK 0.0004 5 O1 -4.5120 -2.2150 1.8040 O.3 1 UNK -0.4951 6 C2 -3.8740 -2.2080 3.0800 C.3 1 UNK 0.0788 7 C3 -2.6940 0.6060 0.3550 C.ar 1 UNK 0.0401 8 C4 -3.2680 0.6660 -0.9140 C.ar 1 UNK -0.0494 9 C5 -4.2620 -0.2440 -1.2740 C.ar 1 UNK -0.0576 10 C6 -4.6830 -1.2140 -0.3640 C.ar 1 UNK -0.0199 11 C7 -4.1090 -1.2740 0.9060 C.ar 1 UNK 0.1208 12 C8 -3.1150 -0.3640 1.2660 C.ar 1 UNK -0.0079 13 H -1.0827 1.8101 -1.2226 H 1 UNK 0.1487 14 H1 0.2948 3.2267 0.9584 H 1 UNK 0.0426 15 H2 -0.0057 3.9345 -0.6106 H 1 UNK 0.0426 16 H3 1.1144 2.6028 -0.4530 H 1 UNK 0.0426 17 H4 -4.2795 -2.9912 3.6858 H 1 UNK 0.0660 18 H5 -4.0412 -1.2650 3.5572 H 1 UNK 0.0660 19 H6 -2.8227 -2.3625 2.9540 H 1 UNK 0.0660 20 H7 -2.9574 1.3839 -1.5872 H 1 UNK 0.0625 21 H8 -4.6861 -0.1997 -2.2138 H 1 UNK 0.0619 22 H9 -5.4188 -1.8869 -0.6303 H 1 UNK 0.0654 23 H10 -2.6909 -0.4080 2.2058 H 1 UNK 0.0662 @BOND 1 9 8 ar 2 9 10 ar 3 8 7 ar 4 10 11 ar 5 3 4 1 6 3 2 am 7 7 2 1 8 7 12 ar 9 2 1 2 10 11 12 ar 11 11 5 1 12 5 6 1 13 3 13 1 14 4 14 1 15 4 15 1 16 4 16 1 17 6 17 1 18 6 18 1 19 6 19 1 20 8 20 1 21 9 21 1 22 10 22 1 23 12 23 1 @MOLECULE FDBF01533 30 31 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.2010 3.0240 -0.0880 C.3 1 UNK 0.0371 2 C1 -2.6940 0.6060 0.3550 C.ar 1 UNK 0.0367 3 C2 -3.2680 0.6660 -0.9140 C.ar 1 UNK -0.0496 4 C3 -4.2620 -0.2440 -1.2740 C.ar 1 UNK -0.0610 5 C4 -4.6830 -1.2140 -0.3640 C.ar 1 UNK -0.0617 6 C5 -4.1090 -1.2740 0.9060 C.ar 1 UNK -0.0610 7 C6 -3.1150 -0.3640 1.2660 C.ar 1 UNK -0.0496 8 O -1.4770 1.8510 1.9260 O.2 1 UNK -0.2702 9 C7 -1.6370 1.5760 0.7390 C.2 1 UNK 0.2443 10 N -0.8770 2.0920 -0.3020 N.am 1 UNK -0.3072 11 C8 1.5090 2.3400 0.1210 C.ar 1 UNK -0.0301 12 C9 1.9130 1.9880 1.4090 C.ar 1 UNK -0.0536 13 C10 3.1370 1.3480 1.6050 C.ar 1 UNK -0.0199 14 C11 3.9570 1.0610 0.5140 C.ar 1 UNK 0.1169 15 C12 3.5530 1.4140 -0.7740 C.ar 1 UNK -0.0199 16 C13 2.3290 2.0530 -0.9700 C.ar 1 UNK -0.0536 17 O1 5.1600 0.4330 0.7070 O.3 1 UNK -0.5068 18 H -0.0208 3.6136 0.7770 H 1 UNK 0.0512 19 H1 0.2864 3.6316 -0.9646 H 1 UNK 0.0512 20 H2 -2.9574 1.3839 -1.5872 H 1 UNK 0.0625 21 H3 -4.6861 -0.1997 -2.2138 H 1 UNK 0.0618 22 H4 -5.4188 -1.8869 -0.6303 H 1 UNK 0.0618 23 H5 -4.4198 -1.9917 1.5793 H 1 UNK 0.0618 24 H6 -2.6909 -0.4080 2.2058 H 1 UNK 0.0625 25 H7 -1.0827 1.8101 -1.2226 H 1 UNK 0.1493 26 H8 1.3067 2.2009 2.2165 H 1 UNK 0.0622 27 H9 3.4358 1.0868 2.5576 H 1 UNK 0.0654 28 H10 4.1598 1.2023 -1.5815 H 1 UNK 0.0654 29 H11 2.0299 2.3136 -1.9227 H 1 UNK 0.0622 30 H12 5.7108 0.2402 -0.0261 H 1 UNK 0.2921 @BOND 1 4 3 ar 2 4 5 ar 3 16 15 ar 4 16 11 ar 5 3 2 ar 6 15 14 ar 7 5 6 ar 8 10 1 1 9 10 9 am 10 1 11 1 11 11 12 ar 12 2 9 1 13 2 7 ar 14 14 17 1 15 14 13 ar 16 9 8 2 17 6 7 ar 18 12 13 ar 19 1 18 1 20 1 19 1 21 3 20 1 22 4 21 1 23 5 22 1 24 6 23 1 25 7 24 1 26 10 25 1 27 12 26 1 28 13 27 1 29 15 28 1 30 16 29 1 31 17 30 1 @MOLECULE FDBF01534 27 27 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.2010 3.0240 -0.0880 C.3 1 UNK 0.0004 2 C1 -2.6940 0.6060 0.3550 C.ar 1 UNK 0.0436 3 C2 -3.2680 0.6660 -0.9140 C.ar 1 UNK -0.0076 4 C3 -4.2620 -0.2440 -1.2740 C.ar 1 UNK 0.1243 5 C4 -4.6830 -1.2140 -0.3640 C.ar 1 UNK 0.0218 6 C5 -4.1090 -1.2740 0.9060 C.ar 1 UNK 0.1243 7 C6 -3.1150 -0.3640 1.2660 C.ar 1 UNK -0.0076 8 O -1.4770 1.8510 1.9260 O.2 1 UNK -0.2702 9 C7 -1.6370 1.5760 0.7390 C.2 1 UNK 0.2441 10 N -0.8770 2.0920 -0.3020 N.am 1 UNK -0.3144 11 O1 -4.5120 -2.2150 1.8040 O.3 1 UNK -0.4950 12 C8 -3.8740 -2.2080 3.0800 C.3 1 UNK 0.0788 13 O2 -4.8140 -0.1740 -2.5170 O.3 1 UNK -0.4950 14 C9 -4.3280 0.8460 -3.3870 C.3 1 UNK 0.0788 15 H 0.6409 3.2826 -1.0285 H 1 UNK 0.0426 16 H1 0.9413 2.5748 0.5405 H 1 UNK 0.0426 17 H2 -0.1788 3.9066 0.3829 H 1 UNK 0.0426 18 H3 -2.9574 1.3839 -1.5872 H 1 UNK 0.0662 19 H4 -5.4188 -1.8869 -0.6303 H 1 UNK 0.0691 20 H5 -2.6909 -0.4080 2.2058 H 1 UNK 0.0662 21 H6 -1.0827 1.8101 -1.2226 H 1 UNK 0.1487 22 H7 -4.2795 -2.9912 3.6858 H 1 UNK 0.0660 23 H8 -4.0412 -1.2650 3.5572 H 1 UNK 0.0660 24 H9 -2.8227 -2.3625 2.9540 H 1 UNK 0.0660 25 H10 -4.8417 0.7902 -4.3240 H 1 UNK 0.0660 26 H11 -3.2789 0.7086 -3.5466 H 1 UNK 0.0660 27 H12 -4.4987 1.8045 -2.9432 H 1 UNK 0.0660 @BOND 1 14 13 1 2 13 4 1 3 4 3 ar 4 4 5 ar 5 3 2 ar 6 5 6 ar 7 10 1 1 8 10 9 am 9 2 9 1 10 2 7 ar 11 9 8 2 12 6 7 ar 13 6 11 1 14 11 12 1 15 1 15 1 16 1 16 1 17 1 17 1 18 3 18 1 19 5 19 1 20 7 20 1 21 10 21 1 22 12 22 1 23 12 23 1 24 12 24 1 25 14 25 1 26 14 26 1 27 14 27 1 @MOLECULE FDBF01535 27 27 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.2010 3.0240 -0.0880 C.3 1 UNK 0.0004 2 C1 -2.6940 0.6060 0.3550 C.ar 1 UNK 0.0404 3 C2 -3.2680 0.6660 -0.9140 C.ar 1 UNK -0.0459 4 C3 -4.2620 -0.2440 -1.2740 C.ar 1 UNK -0.0156 5 C4 -4.6830 -1.2140 -0.3640 C.ar 1 UNK 0.1615 6 C5 -4.1090 -1.2740 0.9060 C.ar 1 UNK 0.1622 7 C6 -3.1150 -0.3640 1.2660 C.ar 1 UNK -0.0042 8 O -1.4770 1.8510 1.9260 O.2 1 UNK -0.2702 9 C7 -1.6370 1.5760 0.7390 C.2 1 UNK 0.2440 10 N -0.8770 2.0920 -0.3020 N.am 1 UNK -0.3144 11 O1 -4.5120 -2.2150 1.8040 O.3 1 UNK -0.4914 12 C8 -3.8740 -2.2080 3.0800 C.3 1 UNK 0.0790 13 O2 -5.6540 -2.1040 -0.7160 O.3 1 UNK -0.4915 14 C9 -7.0030 -1.7300 -0.4470 C.3 1 UNK 0.0790 15 H 0.6409 3.2826 -1.0285 H 1 UNK 0.0426 16 H1 0.9413 2.5748 0.5405 H 1 UNK 0.0426 17 H2 -0.1788 3.9066 0.3829 H 1 UNK 0.0426 18 H3 -2.9574 1.3839 -1.5872 H 1 UNK 0.0626 19 H4 -4.6861 -0.1997 -2.2138 H 1 UNK 0.0655 20 H5 -2.6909 -0.4080 2.2058 H 1 UNK 0.0663 21 H6 -1.0827 1.8101 -1.2226 H 1 UNK 0.1487 22 H7 -4.2795 -2.9912 3.6858 H 1 UNK 0.0660 23 H8 -4.0412 -1.2650 3.5572 H 1 UNK 0.0660 24 H9 -2.8227 -2.3625 2.9540 H 1 UNK 0.0660 25 H10 -7.6604 -2.5104 -0.7690 H 1 UNK 0.0660 26 H11 -7.2349 -0.8281 -0.9740 H 1 UNK 0.0660 27 H12 -7.1262 -1.5708 0.6039 H 1 UNK 0.0660 @BOND 1 4 3 ar 2 4 5 ar 3 3 2 ar 4 13 14 1 5 13 5 1 6 5 6 ar 7 10 1 1 8 10 9 am 9 2 9 1 10 2 7 ar 11 9 8 2 12 6 7 ar 13 6 11 1 14 11 12 1 15 1 15 1 16 1 16 1 17 1 17 1 18 3 18 1 19 4 19 1 20 7 20 1 21 10 21 1 22 12 22 1 23 12 23 1 24 12 24 1 25 14 25 1 26 14 26 1 27 14 27 1 @MOLECULE FDBF01536 23 23 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.2010 3.0240 -0.0880 C.3 1 UNK 0.0366 2 C1 5.6280 -0.3940 -0.3510 C.3 1 UNK 0.0788 3 O -1.4770 1.8510 1.9260 O.2 1 UNK -0.2795 4 C2 -1.6370 1.5760 0.7390 C.2 1 UNK 0.2002 5 N -0.8770 2.0920 -0.3020 N.am 1 UNK -0.3138 6 C3 1.5090 2.3400 0.1210 C.ar 1 UNK -0.0301 7 C4 1.9130 1.9880 1.4090 C.ar 1 UNK -0.0536 8 C5 3.1370 1.3480 1.6050 C.ar 1 UNK -0.0196 9 C6 3.9570 1.0610 0.5140 C.ar 1 UNK 0.1201 10 C7 3.5530 1.4140 -0.7740 C.ar 1 UNK -0.0196 11 C8 2.3290 2.0530 -0.9700 C.ar 1 UNK -0.0536 12 O1 5.1600 0.4330 0.7070 O.3 1 UNK -0.4951 13 H -0.0208 3.6136 0.7770 H 1 UNK 0.0511 14 H1 0.2864 3.6316 -0.9646 H 1 UNK 0.0511 15 H2 6.5696 -0.8231 -0.0785 H 1 UNK 0.0660 16 H3 5.7470 0.1937 -1.2372 H 1 UNK 0.0660 17 H4 4.9196 -1.1749 -0.5334 H 1 UNK 0.0660 18 H5 -2.3909 0.9135 0.4986 H 1 UNK 0.1251 19 H6 -1.0827 1.8101 -1.2226 H 1 UNK 0.1488 20 H7 1.3067 2.2009 2.2165 H 1 UNK 0.0622 21 H8 3.4358 1.0868 2.5576 H 1 UNK 0.0654 22 H9 4.1598 1.2023 -1.5815 H 1 UNK 0.0654 23 H10 2.0299 2.3136 -1.9227 H 1 UNK 0.0622 @BOND 1 11 10 ar 2 11 6 ar 3 10 9 ar 4 2 12 1 5 5 1 1 6 5 4 am 7 1 6 1 8 6 7 ar 9 9 12 1 10 9 8 ar 11 4 3 2 12 7 8 ar 13 1 13 1 14 1 14 1 15 2 15 1 16 2 16 1 17 2 17 1 18 4 18 1 19 5 19 1 20 7 20 1 21 8 21 1 22 10 22 1 23 11 23 1 @MOLECULE FDBF01537 14 14 0 0 0 SMALL GASTEIGER @ATOM 1 N -2.3180 -0.8140 -1.0230 N.ar 1 UNK -0.2565 2 C -1.7740 -0.4740 0.1570 C.ar 1 UNK 0.0890 3 C1 -1.7710 0.8140 0.6290 C.ar 1 UNK 0.2332 4 N1 -2.3220 1.8250 -0.0730 N.ar 1 UNK -0.2185 5 C2 -2.8700 1.4920 -1.2580 C.ar 1 UNK 0.0495 6 C3 -2.8690 0.1960 -1.7250 C.ar 1 UNK 0.0459 7 O -1.2070 1.1300 1.8340 O.3 1 UNK -0.4786 8 C4 -1.2590 2.4960 2.2300 C.3 1 UNK 0.0805 9 H -1.3402 -1.2126 0.7326 H 1 UNK 0.0884 10 H1 -3.3039 2.2306 -1.8335 H 1 UNK 0.0846 11 H2 -3.3028 -0.0075 -2.6390 H 1 UNK 0.0845 12 H3 -0.7869 2.6091 3.1836 H 1 UNK 0.0660 13 H4 -2.2799 2.8090 2.2981 H 1 UNK 0.0660 14 H5 -0.7492 3.0969 1.5061 H 1 UNK 0.0660 @BOND 1 6 5 ar 2 6 1 ar 3 5 4 ar 4 1 2 ar 5 4 3 ar 6 2 3 ar 7 3 7 1 8 7 8 1 9 2 9 1 10 5 10 1 11 6 11 1 12 8 12 1 13 8 13 1 14 8 14 1 @MOLECULE FDBF01538 17 17 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.0670 1.7800 0.7720 O.2 1 UNK -0.2730 2 C 2.5470 0.7400 0.3360 C.2 1 UNK 0.2434 3 N 1.8540 -0.4060 -0.0390 N.am 1 UNK -0.2384 4 C1 2.7480 -1.3790 -0.4790 C.2 1 UNK 0.3067 5 O1 2.4840 -2.5050 -0.8810 O.2 1 UNK -0.2524 6 N1 4.0290 -0.8350 -0.3780 N.am 1 UNK -0.2856 7 C2 4.0430 0.5170 0.1120 C.3 1 UNK 0.1068 8 C3 4.5740 1.4810 -0.9420 C.3 1 UNK -0.0353 9 C4 4.8020 0.6210 1.4280 C.3 1 UNK -0.0353 10 H 0.8762 -0.5135 0.0007 H 1 UNK 0.1591 11 H1 4.8454 -1.3296 -0.6192 H 1 UNK 0.1513 12 H2 4.0097 1.3692 -1.8442 H 1 UNK 0.0255 13 H3 5.6038 1.2650 -1.1364 H 1 UNK 0.0255 14 H4 4.4814 2.4856 -0.5855 H 1 UNK 0.0255 15 H5 4.3925 -0.0732 2.1317 H 1 UNK 0.0255 16 H6 4.7122 1.6149 1.8139 H 1 UNK 0.0255 17 H7 5.8346 0.3944 1.2630 H 1 UNK 0.0255 @BOND 1 1 2 2 2 2 3 am 3 2 7 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 10 3 10 1 11 6 11 1 12 8 12 1 13 8 13 1 14 8 14 1 15 9 15 1 16 9 16 1 17 9 17 1 @MOLECULE FDBF01539 13 12 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.6510 0.1760 1.0020 C.3 1 UNK 0.0705 2 S 3.1180 1.1280 -0.4070 S.O2 1 UNK 0.0263 3 O 3.6900 0.2320 -1.4000 O.2 1 UNK -0.1585 4 O1 1.9970 1.9870 -0.7590 O.2 1 UNK -0.1585 5 N 4.3530 2.1090 0.2530 N.3 1 UNK -0.1978 6 C1 5.7190 1.5640 0.3570 C.3 1 UNK 0.0055 7 H 1.8664 -0.4995 0.7319 H 1 UNK 0.0479 8 H1 2.3079 0.8298 1.7764 H 1 UNK 0.0479 9 H2 3.4953 -0.3799 1.3526 H 1 UNK 0.0479 10 H3 4.0602 2.3641 1.1962 H 1 UNK 0.1473 11 H4 6.0657 1.2826 -0.6154 H 1 UNK 0.0405 12 H5 5.7128 0.7056 0.9957 H 1 UNK 0.0405 13 H6 6.3698 2.3083 0.7661 H 1 UNK 0.0405 @BOND 1 3 2 2 2 4 2 2 3 2 5 1 4 2 1 1 5 5 6 1 6 1 7 1 7 1 8 1 8 1 9 1 9 5 10 1 10 6 11 1 11 6 12 1 12 6 13 1 @MOLECULE FDBF01543 17 17 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.4030 1.4880 -1.1300 O.3 1 UNK -0.3630 2 O1 -1.5360 3.1740 0.0740 O.3 1 UNK -0.3415 3 C -0.7870 1.9580 0.1600 C.3 1 UNK 0.1973 4 C1 -1.5910 0.8880 0.9430 C.3 1 UNK 0.0186 5 N -2.9240 0.6740 0.3200 N.4 1 UNK 0.2322 6 C2 -3.6290 1.9640 0.1920 C.3 1 UNK -0.0094 7 C3 -2.7880 2.9730 -0.5770 C.3 1 UNK 0.0906 8 H 0.0965 2.1801 -1.5908 H 1 UNK 0.2127 9 H1 0.1164 2.1566 0.6979 H 1 UNK 0.0964 10 H2 -1.7236 1.2170 1.9525 H 1 UNK 0.0864 11 H3 -1.0488 -0.0342 0.9219 H 1 UNK 0.0864 12 H4 -2.8032 0.2610 -0.6048 H 1 UNK 0.2016 13 H5 -3.4735 0.0468 0.9075 H 1 UNK 0.2016 14 H6 -4.5509 1.8085 -0.3283 H 1 UNK 0.0837 15 H7 -3.8118 2.3506 1.1728 H 1 UNK 0.0837 16 H8 -2.6157 2.6066 -1.5674 H 1 UNK 0.0614 17 H9 -3.3128 3.9047 -0.6161 H 1 UNK 0.0614 @BOND 1 1 3 1 2 7 2 1 3 7 6 1 4 2 3 1 5 3 4 1 6 6 5 1 7 5 4 1 8 1 8 1 9 3 9 1 10 4 10 1 11 4 11 1 12 5 12 1 13 5 13 1 14 6 14 1 15 6 15 1 16 7 16 1 17 7 17 1 @MOLECULE FDBF01544 26 27 0 0 0 SMALL GASTEIGER @ATOM 1 O -1.5360 3.1740 0.0740 O.3 1 UNK -0.3686 2 C -0.7870 1.9580 0.1600 C.3 1 UNK 0.0948 3 C1 -1.5910 0.8880 0.9430 C.3 1 UNK 0.0271 4 N -2.9240 0.6740 0.3200 N.4 1 UNK 0.2357 5 C2 -3.6290 1.9640 0.1920 C.3 1 UNK -0.0090 6 C3 -2.7880 2.9730 -0.5770 C.3 1 UNK 0.0877 7 F 1.5120 -3.7890 1.5530 F 1 UNK -0.2055 8 C4 0.7750 -2.6800 1.4090 C.ar 1 UNK 0.1234 9 C5 -0.0500 -2.5310 0.2940 C.ar 1 UNK -0.0260 10 C6 -0.8170 -1.3750 0.1430 C.ar 1 UNK -0.0505 11 C7 -0.7540 -0.3750 1.1080 C.ar 1 UNK 0.0025 12 C8 0.0670 -0.5180 2.2220 C.ar 1 UNK -0.0505 13 C9 0.8330 -1.6740 2.3730 C.ar 1 UNK -0.0260 14 H 0.1365 2.1468 0.6664 H 1 UNK 0.0620 15 H1 -0.5944 1.5960 -0.8283 H 1 UNK 0.0620 16 H2 -1.7991 1.2315 1.9348 H 1 UNK 0.0926 17 H3 -2.8032 0.2610 -0.6048 H 1 UNK 0.2021 18 H4 -3.4735 0.0468 0.9075 H 1 UNK 0.2021 19 H5 -4.5509 1.8085 -0.3283 H 1 UNK 0.0837 20 H6 -3.8118 2.3506 1.1728 H 1 UNK 0.0837 21 H7 -2.6157 2.6066 -1.5674 H 1 UNK 0.0613 22 H8 -3.3128 3.9047 -0.6161 H 1 UNK 0.0613 23 H9 -0.0931 -3.2757 -0.4192 H 1 UNK 0.0646 24 H10 -1.4282 -1.2625 -0.6809 H 1 UNK 0.0623 25 H11 0.1091 0.2281 2.9337 H 1 UNK 0.0623 26 H12 1.4427 -1.7848 3.1982 H 1 UNK 0.0646 @BOND 1 6 1 1 2 6 5 1 3 1 2 1 4 10 9 ar 5 10 11 ar 6 2 3 1 7 5 4 1 8 9 8 ar 9 4 3 1 10 3 11 1 11 11 12 ar 12 8 7 1 13 8 13 ar 14 12 13 ar 15 2 14 1 16 2 15 1 17 3 16 1 18 4 17 1 19 4 18 1 20 5 19 1 21 5 20 1 22 6 21 1 23 6 22 1 24 9 23 1 25 10 24 1 26 12 25 1 27 13 26 1 @MOLECULE FDBF01545 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.7610 -0.2430 1.1050 C.3 1 UNK 0.0456 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 0.0515 5 C2 -5.0410 -0.4060 0.3640 C.2 1 UNK 0.3594 6 N1 -5.0870 -0.6450 -0.9770 N.2 1 UNK 0.0744 7 N2 -6.4060 -0.7590 -1.2720 N.am 1 UNK 0.0818 8 H -2.9412 -0.3165 0.4213 H 1 UNK 0.0353 9 H1 -3.6775 -1.0106 1.8458 H 1 UNK 0.0353 10 H2 -3.7438 0.7152 1.5808 H 1 UNK 0.0353 @BOND 1 7 6 2 2 7 3 1 3 6 5 1 4 3 2 2 5 3 4 1 6 5 4 2 7 5 1 1 8 1 8 1 9 1 9 1 10 1 10 1 @MOLECULE FDBF01546 23 23 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.8170 2.0780 -1.5510 C.3 1 UNK 0.0480 2 C1 0.8110 2.2250 -3.0690 C.3 1 UNK -0.0415 3 O -0.4030 1.4880 -1.1300 O.3 1 UNK -0.3470 4 O1 -1.5360 3.1740 0.0740 O.3 1 UNK -0.3414 5 C2 -0.7870 1.9580 0.1600 C.3 1 UNK 0.1997 6 C3 -1.5910 0.8880 0.9430 C.3 1 UNK 0.0188 7 N -2.9240 0.6740 0.3200 N.4 1 UNK 0.2322 8 C4 -3.6290 1.9640 0.1920 C.3 1 UNK -0.0094 9 C5 -2.7880 2.9730 -0.5770 C.3 1 UNK 0.0906 10 H 0.9218 3.0423 -1.0993 H 1 UNK 0.0558 11 H1 1.6358 1.4558 -1.2553 H 1 UNK 0.0558 12 H2 -0.0080 2.8473 -3.3638 H 1 UNK 0.0252 13 H3 0.7066 1.2605 -3.5203 H 1 UNK 0.0252 14 H4 1.7302 2.6704 -3.3878 H 1 UNK 0.0252 15 H5 0.1164 2.1566 0.6979 H 1 UNK 0.0966 16 H6 -1.7236 1.2170 1.9525 H 1 UNK 0.0864 17 H7 -1.0488 -0.0342 0.9219 H 1 UNK 0.0864 18 H8 -2.8032 0.2610 -0.6048 H 1 UNK 0.2016 19 H9 -3.4735 0.0468 0.9075 H 1 UNK 0.2016 20 H10 -4.5509 1.8085 -0.3283 H 1 UNK 0.0837 21 H11 -3.8118 2.3506 1.1728 H 1 UNK 0.0837 22 H12 -2.6157 2.6066 -1.5674 H 1 UNK 0.0614 23 H13 -3.3128 3.9047 -0.6161 H 1 UNK 0.0614 @BOND 1 2 1 1 2 1 3 1 3 3 5 1 4 9 4 1 5 9 8 1 6 4 5 1 7 5 6 1 8 8 7 1 9 7 6 1 10 1 10 1 11 1 11 1 12 2 12 1 13 2 13 1 14 2 14 1 15 5 15 1 16 6 16 1 17 6 17 1 18 7 18 1 19 7 19 1 20 8 20 1 21 8 21 1 22 9 22 1 23 9 23 1 @MOLECULE FDBF01547 29 30 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.7610 -0.2430 1.1050 C.3 1 UNK -0.0423 2 O -1.5360 3.1740 0.0740 O.3 1 UNK -0.3686 3 C1 -0.7870 1.9580 0.1600 C.3 1 UNK 0.0949 4 C2 -1.5910 0.8880 0.9430 C.3 1 UNK 0.0286 5 N -2.9240 0.6740 0.3200 N.4 1 UNK 0.2418 6 C3 -3.6290 1.9640 0.1920 C.3 1 UNK -0.0075 7 C4 -2.7880 2.9730 -0.5770 C.3 1 UNK 0.0878 8 F 1.5120 -3.7890 1.5530 F 1 UNK -0.2055 9 C5 0.7750 -2.6800 1.4090 C.ar 1 UNK 0.1234 10 C6 -0.0500 -2.5310 0.2940 C.ar 1 UNK -0.0260 11 C7 -0.8170 -1.3750 0.1430 C.ar 1 UNK -0.0505 12 C8 -0.7540 -0.3750 1.1080 C.ar 1 UNK 0.0026 13 C9 0.0670 -0.5180 2.2220 C.ar 1 UNK -0.0505 14 C10 0.8330 -1.6740 2.3730 C.ar 1 UNK -0.0260 15 H -4.7068 -0.3662 0.6200 H 1 UNK 0.0778 16 H1 -3.9122 0.1617 2.0839 H 1 UNK 0.0778 17 H2 -3.2737 -1.1924 1.1829 H 1 UNK 0.0778 18 H3 0.1365 2.1468 0.6664 H 1 UNK 0.0620 19 H4 -0.5944 1.5960 -0.8283 H 1 UNK 0.0620 20 H5 -1.7991 1.2315 1.9348 H 1 UNK 0.0927 21 H6 -2.7641 0.2572 -0.5971 H 1 UNK 0.2038 22 H7 -4.5509 1.8085 -0.3283 H 1 UNK 0.0837 23 H8 -3.8118 2.3506 1.1728 H 1 UNK 0.0837 24 H9 -2.6157 2.6066 -1.5674 H 1 UNK 0.0613 25 H10 -3.3128 3.9047 -0.6161 H 1 UNK 0.0613 26 H11 -0.0931 -3.2757 -0.4192 H 1 UNK 0.0646 27 H12 -1.4282 -1.2625 -0.6809 H 1 UNK 0.0623 28 H13 0.1091 0.2281 2.9337 H 1 UNK 0.0623 29 H14 1.4427 -1.7848 3.1982 H 1 UNK 0.0646 @BOND 1 7 2 1 2 7 6 1 3 2 3 1 4 11 10 ar 5 11 12 ar 6 3 4 1 7 6 5 1 8 10 9 ar 9 5 4 1 10 5 1 1 11 4 12 1 12 12 13 ar 13 9 8 1 14 9 14 ar 15 13 14 ar 16 1 15 1 17 1 16 1 18 1 17 1 19 3 18 1 20 3 19 1 21 4 20 1 22 5 21 1 23 6 22 1 24 6 23 1 25 7 24 1 26 7 25 1 27 10 26 1 28 11 27 1 29 13 28 1 30 14 29 1 @MOLECULE FDBF01548 20 20 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.7610 -0.2430 1.1050 C.3 1 UNK -0.0428 2 O -0.4030 1.4880 -1.1300 O.3 1 UNK -0.3630 3 O1 -1.5360 3.1740 0.0740 O.3 1 UNK -0.3415 4 C1 -0.7870 1.9580 0.1600 C.3 1 UNK 0.1973 5 C2 -1.5910 0.8880 0.9430 C.3 1 UNK 0.0201 6 N -2.9240 0.6740 0.3200 N.4 1 UNK 0.2383 7 C3 -3.6290 1.9640 0.1920 C.3 1 UNK -0.0079 8 C4 -2.7880 2.9730 -0.5770 C.3 1 UNK 0.0907 9 H -4.7068 -0.3662 0.6200 H 1 UNK 0.0778 10 H1 -3.9122 0.1617 2.0839 H 1 UNK 0.0778 11 H2 -3.2737 -1.1924 1.1829 H 1 UNK 0.0778 12 H3 0.0965 2.1801 -1.5908 H 1 UNK 0.2127 13 H4 0.1164 2.1566 0.6979 H 1 UNK 0.0964 14 H5 -1.7236 1.2170 1.9525 H 1 UNK 0.0865 15 H6 -1.0488 -0.0342 0.9219 H 1 UNK 0.0865 16 H7 -2.7641 0.2572 -0.5971 H 1 UNK 0.2033 17 H8 -4.5509 1.8085 -0.3283 H 1 UNK 0.0837 18 H9 -3.8118 2.3506 1.1728 H 1 UNK 0.0837 19 H10 -2.6157 2.6066 -1.5674 H 1 UNK 0.0614 20 H11 -3.3128 3.9047 -0.6161 H 1 UNK 0.0614 @BOND 1 2 4 1 2 8 3 1 3 8 7 1 4 3 4 1 5 4 5 1 6 7 6 1 7 6 5 1 8 6 1 1 9 1 9 1 10 1 10 1 11 1 11 1 12 2 12 1 13 4 13 1 14 5 14 1 15 5 15 1 16 6 16 1 17 7 17 1 18 7 18 1 19 8 19 1 20 8 20 1 @MOLECULE FDBF01549 27 28 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.4030 1.4880 -1.1300 O.3 1 UNK -0.3625 2 O1 -1.5360 3.1740 0.0740 O.3 1 UNK -0.3410 3 C -0.7870 1.9580 0.1600 C.3 1 UNK 0.2047 4 C1 -1.5910 0.8880 0.9430 C.3 1 UNK 0.0552 5 N -2.9240 0.6740 0.3200 N.4 1 UNK 0.2377 6 C2 -3.6290 1.9640 0.1920 C.3 1 UNK -0.0088 7 C3 -2.7880 2.9730 -0.5770 C.3 1 UNK 0.0907 8 F 1.5120 -3.7890 1.5530 F 1 UNK -0.2055 9 C4 0.7750 -2.6800 1.4090 C.ar 1 UNK 0.1234 10 C5 -0.0500 -2.5310 0.2940 C.ar 1 UNK -0.0260 11 C6 -0.8170 -1.3750 0.1430 C.ar 1 UNK -0.0504 12 C7 -0.7540 -0.3750 1.1080 C.ar 1 UNK 0.0052 13 C8 0.0670 -0.5180 2.2220 C.ar 1 UNK -0.0504 14 C9 0.8330 -1.6740 2.3730 C.ar 1 UNK -0.0260 15 H 0.0965 2.1801 -1.5908 H 1 UNK 0.2127 16 H1 0.1164 2.1566 0.6979 H 1 UNK 0.0971 17 H2 -1.7991 1.2315 1.9348 H 1 UNK 0.0954 18 H3 -2.8032 0.2610 -0.6048 H 1 UNK 0.2022 19 H4 -3.4735 0.0468 0.9075 H 1 UNK 0.2022 20 H5 -4.5509 1.8085 -0.3283 H 1 UNK 0.0837 21 H6 -3.8118 2.3506 1.1728 H 1 UNK 0.0837 22 H7 -2.6157 2.6066 -1.5674 H 1 UNK 0.0614 23 H8 -3.3128 3.9047 -0.6161 H 1 UNK 0.0614 24 H9 -0.0931 -3.2757 -0.4192 H 1 UNK 0.0646 25 H10 -1.4282 -1.2625 -0.6809 H 1 UNK 0.0623 26 H11 0.1091 0.2281 2.9337 H 1 UNK 0.0623 27 H12 1.4427 -1.7848 3.1982 H 1 UNK 0.0646 @BOND 1 1 3 1 2 7 2 1 3 7 6 1 4 2 3 1 5 11 10 ar 6 11 12 ar 7 3 4 1 8 6 5 1 9 10 9 ar 10 5 4 1 11 4 12 1 12 12 13 ar 13 9 8 1 14 9 14 ar 15 13 14 ar 16 1 15 1 17 3 16 1 18 4 17 1 19 5 18 1 20 5 19 1 21 6 20 1 22 6 21 1 23 7 22 1 24 7 23 1 25 10 24 1 26 11 25 1 27 13 26 1 28 14 27 1 @MOLECULE FDBF01550 26 26 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.7610 -0.2430 1.1050 C.3 1 UNK -0.0428 2 C1 0.8170 2.0780 -1.5510 C.3 1 UNK 0.0480 3 C2 0.8110 2.2250 -3.0690 C.3 1 UNK -0.0415 4 O -0.4030 1.4880 -1.1300 O.3 1 UNK -0.3470 5 O1 -1.5360 3.1740 0.0740 O.3 1 UNK -0.3414 6 C3 -0.7870 1.9580 0.1600 C.3 1 UNK 0.1998 7 C4 -1.5910 0.8880 0.9430 C.3 1 UNK 0.0203 8 N -2.9240 0.6740 0.3200 N.4 1 UNK 0.2383 9 C5 -3.6290 1.9640 0.1920 C.3 1 UNK -0.0079 10 C6 -2.7880 2.9730 -0.5770 C.3 1 UNK 0.0907 11 H -4.7068 -0.3662 0.6200 H 1 UNK 0.0778 12 H1 -3.9122 0.1617 2.0839 H 1 UNK 0.0778 13 H2 -3.2737 -1.1924 1.1829 H 1 UNK 0.0778 14 H3 0.9218 3.0423 -1.0993 H 1 UNK 0.0558 15 H4 1.6358 1.4558 -1.2553 H 1 UNK 0.0558 16 H5 -0.0080 2.8473 -3.3638 H 1 UNK 0.0252 17 H6 0.7066 1.2605 -3.5203 H 1 UNK 0.0252 18 H7 1.7302 2.6704 -3.3878 H 1 UNK 0.0252 19 H8 0.1164 2.1566 0.6979 H 1 UNK 0.0966 20 H9 -1.7236 1.2170 1.9525 H 1 UNK 0.0865 21 H10 -1.0488 -0.0342 0.9219 H 1 UNK 0.0865 22 H11 -2.7641 0.2572 -0.5971 H 1 UNK 0.2033 23 H12 -4.5509 1.8085 -0.3283 H 1 UNK 0.0837 24 H13 -3.8118 2.3506 1.1728 H 1 UNK 0.0837 25 H14 -2.6157 2.6066 -1.5674 H 1 UNK 0.0614 26 H15 -3.3128 3.9047 -0.6161 H 1 UNK 0.0614 @BOND 1 3 2 1 2 2 4 1 3 4 6 1 4 10 5 1 5 10 9 1 6 5 6 1 7 6 7 1 8 9 8 1 9 8 7 1 10 8 1 1 11 1 11 1 12 1 12 1 13 1 13 1 14 2 14 1 15 2 15 1 16 3 16 1 17 3 17 1 18 3 18 1 19 6 19 1 20 7 20 1 21 7 21 1 22 8 22 1 23 9 23 1 24 9 24 1 25 10 25 1 26 10 26 1 @MOLECULE FDBF01551 33 34 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.8170 2.0780 -1.5510 C.3 1 UNK 0.0481 2 C1 0.8110 2.2250 -3.0690 C.3 1 UNK -0.0415 3 O -0.4030 1.4880 -1.1300 O.3 1 UNK -0.3465 4 O1 -1.5360 3.1740 0.0740 O.3 1 UNK -0.3409 5 C2 -0.7870 1.9580 0.1600 C.3 1 UNK 0.2072 6 C3 -1.5910 0.8880 0.9430 C.3 1 UNK 0.0554 7 N -2.9240 0.6740 0.3200 N.4 1 UNK 0.2377 8 C4 -3.6290 1.9640 0.1920 C.3 1 UNK -0.0088 9 C5 -2.7880 2.9730 -0.5770 C.3 1 UNK 0.0907 10 F 1.5120 -3.7890 1.5530 F 1 UNK -0.2055 11 C6 0.7750 -2.6800 1.4090 C.ar 1 UNK 0.1234 12 C7 -0.0500 -2.5310 0.2940 C.ar 1 UNK -0.0260 13 C8 -0.8170 -1.3750 0.1430 C.ar 1 UNK -0.0504 14 C9 -0.7540 -0.3750 1.1080 C.ar 1 UNK 0.0052 15 C10 0.0670 -0.5180 2.2220 C.ar 1 UNK -0.0504 16 C11 0.8330 -1.6740 2.3730 C.ar 1 UNK -0.0260 17 H 0.9218 3.0423 -1.0993 H 1 UNK 0.0558 18 H1 1.6358 1.4558 -1.2553 H 1 UNK 0.0558 19 H2 -0.0080 2.8473 -3.3638 H 1 UNK 0.0252 20 H3 0.7066 1.2605 -3.5203 H 1 UNK 0.0252 21 H4 1.7302 2.6704 -3.3878 H 1 UNK 0.0252 22 H5 0.1164 2.1566 0.6979 H 1 UNK 0.0973 23 H6 -1.7991 1.2315 1.9348 H 1 UNK 0.0954 24 H7 -2.8032 0.2610 -0.6048 H 1 UNK 0.2022 25 H8 -3.4735 0.0468 0.9075 H 1 UNK 0.2022 26 H9 -4.5509 1.8085 -0.3283 H 1 UNK 0.0837 27 H10 -3.8118 2.3506 1.1728 H 1 UNK 0.0837 28 H11 -2.6157 2.6066 -1.5674 H 1 UNK 0.0614 29 H12 -3.3128 3.9047 -0.6161 H 1 UNK 0.0614 30 H13 -0.0931 -3.2757 -0.4192 H 1 UNK 0.0646 31 H14 -1.4282 -1.2625 -0.6809 H 1 UNK 0.0623 32 H15 0.1091 0.2281 2.9337 H 1 UNK 0.0623 33 H16 1.4427 -1.7848 3.1982 H 1 UNK 0.0646 @BOND 1 2 1 1 2 1 3 1 3 3 5 1 4 9 4 1 5 9 8 1 6 4 5 1 7 13 12 ar 8 13 14 ar 9 5 6 1 10 8 7 1 11 12 11 ar 12 7 6 1 13 6 14 1 14 14 15 ar 15 11 10 1 16 11 16 ar 17 15 16 ar 18 1 17 1 19 1 18 1 20 2 19 1 21 2 20 1 22 2 21 1 23 5 22 1 24 6 23 1 25 7 24 1 26 7 25 1 27 8 26 1 28 8 27 1 29 9 28 1 30 9 29 1 31 12 30 1 32 13 31 1 33 15 32 1 34 16 33 1 @MOLECULE FDBF01552 22 22 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.8170 2.0780 -1.5510 C.3 1 UNK 0.0774 2 C1 0.8110 2.2250 -3.0690 C.3 1 UNK -0.0348 3 O -0.4030 1.4880 -1.1300 O.3 1 UNK -0.3875 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 0.4174 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 -0.0189 9 C4 2.8790 1.7750 -0.1720 C.ar 1 UNK -0.0445 10 C5 3.9460 0.9960 0.2760 C.ar 1 UNK 0.0551 11 C6 4.0910 -0.3150 -0.1800 C.ar 1 UNK -0.0501 12 C7 3.1690 -0.8460 -1.0810 C.ar 1 UNK -0.0609 13 C8 2.1020 -0.0660 -1.5280 C.ar 1 UNK -0.0561 14 H 0.9270 3.0556 -1.1301 H 1 UNK 0.0641 15 H1 0.7020 1.2610 -3.5203 H 1 UNK 0.0258 16 H2 1.7321 2.6662 -3.3883 H 1 UNK 0.0258 17 H3 -0.0053 2.8510 -3.3635 H 1 UNK 0.0258 18 H4 -0.4862 0.6039 -1.5202 H 1 UNK 0.2102 19 H5 2.7669 2.7455 0.1607 H 1 UNK 0.0627 20 H6 4.8809 -0.8915 0.1498 H 1 UNK 0.0623 21 H7 3.2757 -1.8158 -1.4172 H 1 UNK 0.0618 22 H8 1.4166 -0.4535 -2.1952 H 1 UNK 0.0621 @BOND 1 2 1 1 2 1 3 1 3 1 8 1 4 13 12 ar 5 13 8 ar 6 12 11 ar 7 8 9 ar 8 11 10 ar 9 9 10 ar 10 10 5 1 11 7 5 1 12 5 4 1 13 5 6 1 14 1 14 1 15 2 15 1 16 2 16 1 17 2 17 1 18 3 18 1 19 9 19 1 20 11 20 1 21 12 21 1 22 13 22 1 @MOLECULE FDBF01553 33 34 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.8170 2.0780 -1.5510 C.3 1 UNK 0.0840 2 C1 0.8110 2.2250 -3.0690 C.3 1 UNK -0.0344 3 O -0.4030 1.4880 -1.1300 O.3 1 UNK -0.3390 4 O1 -1.5360 3.1740 0.0740 O.3 1 UNK -0.3414 5 C2 -0.7870 1.9580 0.1600 C.3 1 UNK 0.2003 6 C3 -1.5910 0.8880 0.9430 C.3 1 UNK 0.0188 7 N -2.9240 0.6740 0.3200 N.4 1 UNK 0.2322 8 C4 -3.6290 1.9640 0.1920 C.3 1 UNK -0.0094 9 C5 -2.7880 2.9730 -0.5770 C.3 1 UNK 0.0906 10 C6 1.9720 1.2340 -1.0670 C.ar 1 UNK -0.0191 11 C7 2.8790 1.7750 -0.1720 C.ar 1 UNK -0.0561 12 C8 3.9460 0.9960 0.2760 C.ar 1 UNK -0.0614 13 C9 4.0910 -0.3150 -0.1800 C.ar 1 UNK -0.0617 14 C10 3.1690 -0.8460 -1.0810 C.ar 1 UNK -0.0614 15 C11 2.1020 -0.0660 -1.5280 C.ar 1 UNK -0.0561 16 H 0.9270 3.0556 -1.1301 H 1 UNK 0.0644 17 H1 0.7020 1.2610 -3.5203 H 1 UNK 0.0258 18 H2 1.7321 2.6662 -3.3883 H 1 UNK 0.0258 19 H3 -0.0053 2.8510 -3.3635 H 1 UNK 0.0258 20 H4 0.1164 2.1566 0.6979 H 1 UNK 0.0966 21 H5 -1.7236 1.2170 1.9525 H 1 UNK 0.0864 22 H6 -1.0488 -0.0342 0.9219 H 1 UNK 0.0864 23 H7 -2.8032 0.2610 -0.6048 H 1 UNK 0.2016 24 H8 -3.4735 0.0468 0.9075 H 1 UNK 0.2016 25 H9 -4.5509 1.8085 -0.3283 H 1 UNK 0.0837 26 H10 -3.8118 2.3506 1.1728 H 1 UNK 0.0837 27 H11 -2.6157 2.6066 -1.5674 H 1 UNK 0.0614 28 H12 -3.3128 3.9047 -0.6161 H 1 UNK 0.0614 29 H13 2.7669 2.7455 0.1607 H 1 UNK 0.0621 30 H14 4.6275 1.3888 0.9440 H 1 UNK 0.0618 31 H15 4.8809 -0.8915 0.1498 H 1 UNK 0.0618 32 H16 3.2757 -1.8158 -1.4172 H 1 UNK 0.0618 33 H17 1.4166 -0.4535 -2.1952 H 1 UNK 0.0621 @BOND 1 2 1 1 2 1 3 1 3 1 10 1 4 15 14 ar 5 15 10 ar 6 3 5 1 7 14 13 ar 8 10 11 ar 9 9 4 1 10 9 8 1 11 13 12 ar 12 11 12 ar 13 4 5 1 14 5 6 1 15 8 7 1 16 7 6 1 17 1 16 1 18 2 17 1 19 2 18 1 20 2 19 1 21 5 20 1 22 6 21 1 23 6 22 1 24 7 23 1 25 7 24 1 26 8 25 1 27 8 26 1 28 9 27 1 29 9 28 1 30 11 29 1 31 12 30 1 32 13 31 1 33 14 32 1 34 15 33 1 @MOLECULE FDBF01554 30 31 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.7610 -0.2430 1.1050 C.3 1 UNK -0.0422 2 O -0.4030 1.4880 -1.1300 O.3 1 UNK -0.3625 3 O1 -1.5360 3.1740 0.0740 O.3 1 UNK -0.3410 4 C1 -0.7870 1.9580 0.1600 C.3 1 UNK 0.2048 5 C2 -1.5910 0.8880 0.9430 C.3 1 UNK 0.0567 6 N -2.9240 0.6740 0.3200 N.4 1 UNK 0.2437 7 C3 -3.6290 1.9640 0.1920 C.3 1 UNK -0.0073 8 C4 -2.7880 2.9730 -0.5770 C.3 1 UNK 0.0907 9 F 1.5120 -3.7890 1.5530 F 1 UNK -0.2055 10 C5 0.7750 -2.6800 1.4090 C.ar 1 UNK 0.1234 11 C6 -0.0500 -2.5310 0.2940 C.ar 1 UNK -0.0260 12 C7 -0.8170 -1.3750 0.1430 C.ar 1 UNK -0.0504 13 C8 -0.7540 -0.3750 1.1080 C.ar 1 UNK 0.0052 14 C9 0.0670 -0.5180 2.2220 C.ar 1 UNK -0.0504 15 C10 0.8330 -1.6740 2.3730 C.ar 1 UNK -0.0260 16 H -4.7068 -0.3662 0.6200 H 1 UNK 0.0778 17 H1 -3.9122 0.1617 2.0839 H 1 UNK 0.0778 18 H2 -3.2737 -1.1924 1.1829 H 1 UNK 0.0778 19 H3 0.0965 2.1801 -1.5908 H 1 UNK 0.2127 20 H4 0.1164 2.1566 0.6979 H 1 UNK 0.0971 21 H5 -1.7991 1.2315 1.9348 H 1 UNK 0.0955 22 H6 -2.7641 0.2572 -0.5971 H 1 UNK 0.2040 23 H7 -4.5509 1.8085 -0.3283 H 1 UNK 0.0837 24 H8 -3.8118 2.3506 1.1728 H 1 UNK 0.0837 25 H9 -2.6157 2.6066 -1.5674 H 1 UNK 0.0614 26 H10 -3.3128 3.9047 -0.6161 H 1 UNK 0.0614 27 H11 -0.0931 -3.2757 -0.4192 H 1 UNK 0.0646 28 H12 -1.4282 -1.2625 -0.6809 H 1 UNK 0.0623 29 H13 0.1091 0.2281 2.9337 H 1 UNK 0.0623 30 H14 1.4427 -1.7848 3.1982 H 1 UNK 0.0646 @BOND 1 2 4 1 2 8 3 1 3 8 7 1 4 3 4 1 5 12 11 ar 6 12 13 ar 7 4 5 1 8 7 6 1 9 11 10 ar 10 6 5 1 11 6 1 1 12 5 13 1 13 13 14 ar 14 10 9 1 15 10 15 ar 16 14 15 ar 17 1 16 1 18 1 17 1 19 1 18 1 20 2 19 1 21 4 20 1 22 5 21 1 23 6 22 1 24 7 23 1 25 7 24 1 26 8 25 1 27 8 26 1 28 11 27 1 29 12 28 1 30 14 29 1 31 15 30 1 @MOLECULE FDBF01555 36 37 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.7610 -0.2430 1.1050 C.3 1 UNK -0.0422 2 C1 0.8170 2.0780 -1.5510 C.3 1 UNK 0.0481 3 C2 0.8110 2.2250 -3.0690 C.3 1 UNK -0.0415 4 O -0.4030 1.4880 -1.1300 O.3 1 UNK -0.3465 5 O1 -1.5360 3.1740 0.0740 O.3 1 UNK -0.3409 6 C3 -0.7870 1.9580 0.1600 C.3 1 UNK 0.2072 7 C4 -1.5910 0.8880 0.9430 C.3 1 UNK 0.0569 8 N -2.9240 0.6740 0.3200 N.4 1 UNK 0.2437 9 C5 -3.6290 1.9640 0.1920 C.3 1 UNK -0.0073 10 C6 -2.7880 2.9730 -0.5770 C.3 1 UNK 0.0907 11 F 1.5120 -3.7890 1.5530 F 1 UNK -0.2055 12 C7 0.7750 -2.6800 1.4090 C.ar 1 UNK 0.1234 13 C8 -0.0500 -2.5310 0.2940 C.ar 1 UNK -0.0260 14 C9 -0.8170 -1.3750 0.1430 C.ar 1 UNK -0.0504 15 C10 -0.7540 -0.3750 1.1080 C.ar 1 UNK 0.0052 16 C11 0.0670 -0.5180 2.2220 C.ar 1 UNK -0.0504 17 C12 0.8330 -1.6740 2.3730 C.ar 1 UNK -0.0260 18 H -4.7068 -0.3662 0.6200 H 1 UNK 0.0778 19 H1 -3.9122 0.1617 2.0839 H 1 UNK 0.0778 20 H2 -3.2737 -1.1924 1.1829 H 1 UNK 0.0778 21 H3 0.9218 3.0423 -1.0993 H 1 UNK 0.0558 22 H4 1.6358 1.4558 -1.2553 H 1 UNK 0.0558 23 H5 -0.0080 2.8473 -3.3638 H 1 UNK 0.0252 24 H6 0.7066 1.2605 -3.5203 H 1 UNK 0.0252 25 H7 1.7302 2.6704 -3.3878 H 1 UNK 0.0252 26 H8 0.1164 2.1566 0.6979 H 1 UNK 0.0973 27 H9 -1.7991 1.2315 1.9348 H 1 UNK 0.0955 28 H10 -2.7641 0.2572 -0.5971 H 1 UNK 0.2040 29 H11 -4.5509 1.8085 -0.3283 H 1 UNK 0.0837 30 H12 -3.8118 2.3506 1.1728 H 1 UNK 0.0837 31 H13 -2.6157 2.6066 -1.5674 H 1 UNK 0.0614 32 H14 -3.3128 3.9047 -0.6161 H 1 UNK 0.0614 33 H15 -0.0931 -3.2757 -0.4192 H 1 UNK 0.0646 34 H16 -1.4282 -1.2625 -0.6809 H 1 UNK 0.0623 35 H17 0.1091 0.2281 2.9337 H 1 UNK 0.0623 36 H18 1.4427 -1.7848 3.1982 H 1 UNK 0.0646 @BOND 1 3 2 1 2 2 4 1 3 4 6 1 4 10 5 1 5 10 9 1 6 5 6 1 7 14 13 ar 8 14 15 ar 9 6 7 1 10 9 8 1 11 13 12 ar 12 8 7 1 13 8 1 1 14 7 15 1 15 15 16 ar 16 12 11 1 17 12 17 ar 18 16 17 ar 19 1 18 1 20 1 19 1 21 1 20 1 22 2 21 1 23 2 22 1 24 3 23 1 25 3 24 1 26 3 25 1 27 6 26 1 28 7 27 1 29 8 28 1 30 9 29 1 31 9 30 1 32 10 31 1 33 10 32 1 34 13 33 1 35 14 34 1 36 16 35 1 37 17 36 1 @MOLECULE FDBF01556 36 37 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.9720 1.2340 -1.0670 C.ar 1 UNK -0.0191 2 C1 2.8790 1.7750 -0.1720 C.ar 1 UNK -0.0561 3 C2 3.9460 0.9960 0.2760 C.ar 1 UNK -0.0614 4 C3 4.0910 -0.3150 -0.1800 C.ar 1 UNK -0.0617 5 C4 3.1690 -0.8460 -1.0810 C.ar 1 UNK -0.0614 6 C5 2.1020 -0.0660 -1.5280 C.ar 1 UNK -0.0561 7 C6 -3.7610 -0.2430 1.1050 C.3 1 UNK -0.0428 8 C7 0.8170 2.0780 -1.5510 C.3 1 UNK 0.0840 9 C8 0.8110 2.2250 -3.0690 C.3 1 UNK -0.0344 10 O -0.4030 1.4880 -1.1300 O.3 1 UNK -0.3390 11 O1 -1.5360 3.1740 0.0740 O.3 1 UNK -0.3414 12 C9 -0.7870 1.9580 0.1600 C.3 1 UNK 0.2003 13 C10 -1.5910 0.8880 0.9430 C.3 1 UNK 0.0203 14 N -2.9240 0.6740 0.3200 N.4 1 UNK 0.2383 15 C11 -3.6290 1.9640 0.1920 C.3 1 UNK -0.0079 16 C12 -2.7880 2.9730 -0.5770 C.3 1 UNK 0.0907 17 H 2.7669 2.7455 0.1607 H 1 UNK 0.0621 18 H1 4.6275 1.3888 0.9440 H 1 UNK 0.0618 19 H2 4.8809 -0.8915 0.1498 H 1 UNK 0.0618 20 H3 3.2757 -1.8158 -1.4172 H 1 UNK 0.0618 21 H4 1.4166 -0.4535 -2.1952 H 1 UNK 0.0621 22 H5 -4.7068 -0.3662 0.6200 H 1 UNK 0.0778 23 H6 -3.9122 0.1617 2.0839 H 1 UNK 0.0778 24 H7 -3.2737 -1.1924 1.1829 H 1 UNK 0.0778 25 H8 0.9270 3.0556 -1.1301 H 1 UNK 0.0644 26 H9 0.7020 1.2610 -3.5203 H 1 UNK 0.0258 27 H10 1.7321 2.6662 -3.3883 H 1 UNK 0.0258 28 H11 -0.0053 2.8510 -3.3635 H 1 UNK 0.0258 29 H12 0.1164 2.1566 0.6979 H 1 UNK 0.0966 30 H13 -1.7236 1.2170 1.9525 H 1 UNK 0.0865 31 H14 -1.0488 -0.0342 0.9219 H 1 UNK 0.0865 32 H15 -2.7641 0.2572 -0.5971 H 1 UNK 0.2033 33 H16 -4.5509 1.8085 -0.3283 H 1 UNK 0.0837 34 H17 -3.8118 2.3506 1.1728 H 1 UNK 0.0837 35 H18 -2.6157 2.6066 -1.5674 H 1 UNK 0.0614 36 H19 -3.3128 3.9047 -0.6161 H 1 UNK 0.0614 @BOND 1 9 8 1 2 8 10 1 3 8 1 1 4 6 5 ar 5 6 1 ar 6 10 12 1 7 5 4 ar 8 1 2 ar 9 16 11 1 10 16 15 1 11 4 3 ar 12 2 3 ar 13 11 12 1 14 12 13 1 15 15 14 1 16 14 13 1 17 14 7 1 18 2 17 1 19 3 18 1 20 4 19 1 21 5 20 1 22 6 21 1 23 7 22 1 24 7 23 1 25 7 24 1 26 8 25 1 27 9 26 1 28 9 27 1 29 9 28 1 30 12 29 1 31 13 30 1 32 13 31 1 33 14 32 1 34 15 33 1 35 15 34 1 36 16 35 1 37 16 36 1 @MOLECULE FDBF01557 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 -4.1568 -0.2711 0.8787 H 1 UNK 0.1037 @BOND 1 1 2 2 2 2 3 1 3 2 6 1 4 3 4 2 5 4 5 1 6 5 6 2 7 4 7 1 @MOLECULE FDBF01558 39 42 0 0 0 SMALL GASTEIGER @ATOM 1 O -1.6730 0.0320 0.9000 O.3 1 UNK -0.4872 2 C -0.8400 -1.1240 1.1760 C.3 1 UNK 0.1161 3 C1 0.3680 -1.1090 0.1850 C.3 1 UNK 0.0594 4 C2 0.4180 0.3720 -0.0310 C.ar 1 UNK 0.0161 5 C3 -0.7860 0.9390 0.3760 C.ar 1 UNK 0.1255 6 C4 -1.0550 2.2860 0.2380 C.ar 1 UNK -0.0196 7 C5 -0.0610 3.0900 -0.3150 C.ar 1 UNK -0.0578 8 C6 1.1630 2.5330 -0.7210 C.ar 1 UNK -0.0530 9 C7 1.4220 1.1580 -0.5840 C.ar 1 UNK 0.0047 10 C8 2.7200 0.5770 -1.0800 C.3 1 UNK -0.0058 11 N 3.4830 -0.2390 -0.1340 N.4 1 UNK 0.2364 12 C9 2.9440 -1.5770 0.1040 C.3 1 UNK -0.0306 13 C10 1.6210 -1.6810 0.8790 C.3 1 UNK 0.0041 14 C11 0.0600 -1.8330 -1.1120 C.2 1 UNK -0.0713 15 C12 -1.0600 -2.5340 -1.3400 C.2 1 UNK -0.0588 16 C13 -2.1380 -2.7290 -0.3230 C.3 1 UNK 0.0768 17 C14 -1.6810 -2.4010 1.1010 C.3 1 UNK 0.0151 18 O1 -3.2430 -1.9100 -0.6940 O.3 1 UNK -0.3876 19 C15 3.8690 0.4710 1.0790 C.3 1 UNK -0.0428 20 H -0.4419 -1.0921 2.1687 H 1 UNK 0.0746 21 H1 -1.9603 2.6832 0.5340 H 1 UNK 0.0654 22 H2 -0.2251 4.1027 -0.4273 H 1 UNK 0.0619 23 H3 1.8869 3.1456 -1.1281 H 1 UNK 0.0622 24 H4 3.3447 1.3916 -1.3819 H 1 UNK 0.0867 25 H5 2.4438 -0.0926 -1.8675 H 1 UNK 0.0867 26 H6 4.3595 -0.4204 -0.6231 H 1 UNK 0.2034 27 H7 3.6806 -2.1265 0.6520 H 1 UNK 0.0815 28 H8 2.7200 -1.9582 -0.8704 H 1 UNK 0.0815 29 H9 1.4396 -2.7173 1.0741 H 1 UNK 0.0330 30 H10 1.7582 -1.0804 1.7538 H 1 UNK 0.0330 31 H11 0.7592 -1.7826 -1.8694 H 1 UNK 0.0580 32 H12 -1.1848 -2.9632 -2.2702 H 1 UNK 0.0595 33 H13 -2.4124 -3.7632 -0.3109 H 1 UNK 0.0639 34 H14 -2.5466 -2.2767 1.7175 H 1 UNK 0.0329 35 H15 -1.0671 -3.2107 1.4363 H 1 UNK 0.0329 36 H16 -2.9690 -0.9795 -0.6974 H 1 UNK 0.2102 37 H17 2.9948 0.6991 1.6522 H 1 UNK 0.0778 38 H18 4.3704 1.3791 0.8165 H 1 UNK 0.0778 39 H19 4.5252 -0.1440 1.6587 H 1 UNK 0.0778 @BOND 1 1 2 1 2 1 5 1 3 2 3 1 4 2 17 1 5 3 4 1 6 3 13 1 7 3 14 1 8 4 5 ar 9 4 9 ar 10 5 6 ar 11 6 7 ar 12 7 8 ar 13 8 9 ar 14 9 10 1 15 10 11 1 16 11 12 1 17 11 19 1 18 12 13 1 19 14 15 2 20 15 16 1 21 16 18 1 22 16 17 1 23 2 20 1 24 6 21 1 25 7 22 1 26 8 23 1 27 10 24 1 28 10 25 1 29 11 26 1 30 12 27 1 31 12 28 1 32 13 29 1 33 13 30 1 34 14 31 1 35 15 32 1 36 16 33 1 37 17 34 1 38 17 35 1 39 18 36 1 40 19 37 1 41 19 38 1 42 19 39 1 @MOLECULE FDBF01559 23 23 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.8110 -1.5730 0.2550 C.3 1 UNK -0.0373 2 C1 -4.1380 -1.7110 1.7370 C.3 1 UNK -0.0618 3 O 3.4150 1.5130 -0.8050 O.3 1 UNK -0.5068 4 C2 -1.9840 0.1900 -0.0890 C.2 1 UNK -0.0585 5 C3 -2.3780 -1.1240 0.0090 C.2 1 UNK -0.0837 6 C4 -0.5840 0.5340 -0.2750 C.ar 1 UNK -0.0251 7 C5 -0.0590 0.6500 -1.5620 C.ar 1 UNK -0.0512 8 C6 1.2850 0.9790 -1.7400 C.ar 1 UNK -0.0196 9 C7 2.0950 1.1900 -0.6300 C.ar 1 UNK 0.1169 10 C8 1.5790 1.0770 0.6560 C.ar 1 UNK -0.0196 11 C9 0.2350 0.7470 0.8340 C.ar 1 UNK -0.0512 12 H -3.9585 -2.5215 -0.2178 H 1 UNK 0.0305 13 H1 -4.4585 -0.8238 -0.1504 H 1 UNK 0.0305 14 H2 -3.5056 -2.4553 2.1740 H 1 UNK 0.0233 15 H3 -5.1616 -2.0011 1.8509 H 1 UNK 0.0233 16 H4 -3.9764 -0.7735 2.2267 H 1 UNK 0.0233 17 H5 3.7677 1.5904 -1.6696 H 1 UNK 0.2921 18 H6 -2.6902 0.9402 -0.0298 H 1 UNK 0.0620 19 H7 -1.6545 -1.8532 -0.0908 H 1 UNK 0.0572 20 H8 -0.6647 0.4925 -2.3825 H 1 UNK 0.0625 21 H9 1.6761 1.0653 -2.6911 H 1 UNK 0.0654 22 H10 2.1868 1.2364 1.4747 H 1 UNK 0.0654 23 H11 -0.1532 0.6605 1.7863 H 1 UNK 0.0625 @BOND 1 8 7 ar 2 8 9 ar 3 7 6 ar 4 3 9 1 5 9 10 ar 6 6 4 1 7 6 11 ar 8 4 5 2 9 5 1 1 10 1 2 1 11 10 11 ar 12 1 12 1 13 1 13 1 14 2 14 1 15 2 15 1 16 2 16 1 17 3 17 1 18 4 18 1 19 5 19 1 20 7 20 1 21 8 21 1 22 10 22 1 23 11 23 1 @MOLECULE FDBF01560 18 18 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.0380 0.5680 -0.0010 O.3 1 UNK -0.4645 2 C -1.1660 1.2170 -0.0010 C.2 1 UNK 0.3389 3 O1 -1.2880 2.4490 0.0010 O.2 1 UNK -0.2450 4 C1 1.2140 1.3850 0.0010 C.3 1 UNK 0.0820 5 C2 -2.2790 0.2800 -0.0010 C.ar 1 UNK 0.0590 6 C3 -3.5900 0.7550 0.0010 C.ar 1 UNK -0.0478 7 C4 -4.6570 -0.1430 0.0010 C.ar 1 UNK -0.0610 8 C5 -4.4130 -1.5160 0.0000 C.ar 1 UNK -0.0617 9 C6 -3.1010 -1.9910 -0.0010 C.ar 1 UNK -0.0610 10 C7 -2.0340 -1.0930 -0.0010 C.ar 1 UNK -0.0478 11 H 2.0825 0.7600 0.0008 H 1 UNK 0.0661 12 H1 1.2185 2.0015 0.8755 H 1 UNK 0.0661 13 H2 1.2198 2.0039 -0.8718 H 1 UNK 0.0661 14 H3 -3.7707 1.7711 0.0025 H 1 UNK 0.0626 15 H4 -5.6273 0.2086 0.0017 H 1 UNK 0.0618 16 H5 -5.2025 -2.1806 -0.0000 H 1 UNK 0.0618 17 H6 -2.9202 -3.0070 -0.0017 H 1 UNK 0.0618 18 H7 -1.0636 -1.4443 -0.0010 H 1 UNK 0.0626 @BOND 1 1 2 1 2 1 4 1 3 2 5 1 4 2 3 2 5 5 10 ar 6 5 6 ar 7 9 10 ar 8 9 8 ar 9 8 7 ar 10 6 7 ar 11 4 11 1 12 4 12 1 13 4 13 1 14 6 14 1 15 7 15 1 16 8 16 1 17 9 17 1 18 10 18 1 @MOLECULE FDBF01561 16 15 0 0 0 SMALL GASTEIGER @ATOM 1 P -0.0020 0.9620 0.2080 P.3 1 UNK 0.5130 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 -0.2807 4 O1 1.5080 0.5350 0.6010 O.2 1 UNK -0.2228 5 O2 -0.4520 2.2860 0.7500 O.3 1 UNK -0.2993 6 C -2.2710 -0.3140 0.2420 C.3 1 UNK 0.0647 7 C1 -2.3690 -0.2320 -1.2740 C.3 1 UNK -0.0384 8 C2 -2.9410 -1.5670 0.7860 C.3 1 UNK -0.0384 9 H 0.1523 2.9817 0.4470 H 1 UNK 0.2223 10 H1 -2.7774 0.5348 0.6519 H 1 UNK 0.0596 11 H2 -1.8690 -1.0717 -1.7097 H 1 UNK 0.0255 12 H3 -1.9085 0.6725 -1.6128 H 1 UNK 0.0255 13 H4 -3.3984 -0.2391 -1.5658 H 1 UNK 0.0255 14 H5 -2.4525 -2.4330 0.3906 H 1 UNK 0.0255 15 H6 -3.9710 -1.5751 0.4963 H 1 UNK 0.0255 16 H7 -2.8707 -1.5742 1.8537 H 1 UNK 0.0255 @BOND 1 2 1 1 2 7 6 1 3 1 4 2 4 1 3 1 5 1 5 1 6 6 3 1 7 6 8 1 8 5 9 1 9 6 10 1 10 7 11 1 11 7 12 1 12 7 13 1 13 8 14 1 14 8 15 1 15 8 16 1 @MOLECULE FDBF01562 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 P -0.0020 0.9620 0.2080 P.3 1 UNK 0.5102 2 F -0.0100 0.9500 -1.3630 F 1 UNK -0.1328 3 O -0.9060 -0.3130 0.6210 O.2 1 UNK -0.2230 4 O1 1.5080 0.5350 0.6010 O.3 1 UNK -0.2994 5 O2 -0.4520 2.2860 0.7500 O.3 1 UNK -0.2994 6 H 1.7118 -0.3290 0.2100 H 1 UNK 0.2223 7 H1 -1.3633 2.4588 0.4661 H 1 UNK 0.2223 @BOND 1 1 2 1 2 1 3 2 3 1 4 1 4 1 5 1 5 4 6 1 6 5 7 1 @MOLECULE FDBF01563 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.0670 -0.0050 1.9930 C.3 1 UNK 0.0128 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 0.1469 4 N 4.0020 0.6990 -0.9740 N.ar 1 UNK -0.2243 5 C2 3.4160 -0.0810 -0.1200 C.ar 1 UNK 0.0974 6 N1 2.8020 0.5730 0.8900 N.ar 1 UNK -0.3384 7 C3 3.0090 1.9050 0.6690 C.ar 1 UNK 0.0424 8 H 2.0712 -1.0713 1.9046 H 1 UNK 0.0456 9 H1 1.0579 0.3504 1.9744 H 1 UNK 0.0456 10 H2 2.5279 0.2782 2.9162 H 1 UNK 0.0456 11 H3 3.4184 -1.1095 -0.2043 H 1 UNK 0.1029 12 H4 2.6802 2.6971 1.2431 H 1 UNK 0.0840 @BOND 1 2 3 1 2 4 3 ar 3 4 5 ar 4 3 7 ar 5 5 6 ar 6 7 6 ar 7 6 1 1 8 1 8 1 9 1 9 1 10 1 10 1 11 5 11 1 12 7 12 1 @MOLECULE FDBF01564 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.3930 -1.5860 -0.2020 C.3 1 UNK -0.0064 2 Cl 4.3220 3.3610 -1.2680 Cl 1 UNK -0.0624 3 C1 3.7520 1.9580 -0.4870 C.ar 1 UNK 0.1262 4 N 4.0020 0.6990 -0.9740 N.ar 1 UNK -0.3333 5 C2 3.4160 -0.0810 -0.1200 C.ar 1 UNK 0.1050 6 N1 2.8020 0.5730 0.8900 N.ar 1 UNK -0.2396 7 C3 3.0090 1.9050 0.6690 C.ar 1 UNK 0.0644 8 H 3.9326 -1.9042 -1.0695 H 1 UNK 0.0307 9 H1 2.3800 -1.9242 -0.2681 H 1 UNK 0.0307 10 H2 3.8501 -1.9979 0.6734 H 1 UNK 0.0307 11 H3 4.5069 0.4478 -1.7810 H 1 UNK 0.1678 12 H4 2.6802 2.6971 1.2431 H 1 UNK 0.0860 @BOND 1 2 3 1 2 4 3 ar 3 4 5 ar 4 3 7 ar 5 1 5 1 6 5 6 ar 7 7 6 ar 8 1 8 1 9 1 9 1 10 1 10 1 11 4 11 1 12 7 12 1 @MOLECULE FDBF01565 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 Cl 4.3220 3.3610 -1.2680 Cl 1 UNK -0.0620 2 C 3.7520 1.9580 -0.4870 C.ar 1 UNK 0.1316 3 N 4.0020 0.6990 -0.9740 N.ar 1 UNK -0.3354 4 C1 3.4160 -0.0810 -0.1200 C.ar 1 UNK 0.0948 5 N1 2.8020 0.5730 0.8900 N.ar 1 UNK -0.2370 6 C2 3.0090 1.9050 0.6690 C.ar 1 UNK 0.1029 7 C3 2.4910 2.9600 1.5600 C.3 1 UNK 0.0891 8 O 1.1950 3.3310 1.0920 O.3 1 UNK -0.3888 9 H 4.5069 0.4478 -1.7810 H 1 UNK 0.1676 10 H1 3.4184 -1.1095 -0.2043 H 1 UNK 0.1027 11 H2 3.1428 3.8083 1.5365 H 1 UNK 0.0623 12 H3 2.4360 2.6037 2.5674 H 1 UNK 0.0623 13 H4 1.2605 3.6516 0.1788 H 1 UNK 0.2099 @BOND 1 1 2 1 2 3 2 ar 3 3 4 ar 4 2 6 ar 5 4 5 ar 6 6 5 ar 7 6 7 1 8 8 7 1 9 3 9 1 10 4 10 1 11 7 11 1 12 7 12 1 13 8 13 1 @MOLECULE FDBF01566 15 15 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.0670 -0.0050 1.9930 C.3 1 UNK 0.0130 2 C1 3.3930 -1.5860 -0.2020 C.3 1 UNK -0.0062 3 Cl 4.3220 3.3610 -1.2680 Cl 1 UNK -0.0604 4 C2 3.7520 1.9580 -0.4870 C.ar 1 UNK 0.1472 5 N 4.0020 0.6990 -0.9740 N.ar 1 UNK -0.2212 6 C3 3.4160 -0.0810 -0.1200 C.ar 1 UNK 0.1080 7 N1 2.8020 0.5730 0.8900 N.ar 1 UNK -0.3361 8 C4 3.0090 1.9050 0.6690 C.ar 1 UNK 0.0427 9 H 2.0712 -1.0713 1.9046 H 1 UNK 0.0456 10 H1 1.0579 0.3504 1.9744 H 1 UNK 0.0456 11 H2 2.5279 0.2782 2.9162 H 1 UNK 0.0456 12 H3 3.9326 -1.9042 -1.0695 H 1 UNK 0.0307 13 H4 2.3800 -1.9242 -0.2681 H 1 UNK 0.0307 14 H5 3.8501 -1.9979 0.6734 H 1 UNK 0.0307 15 H6 2.6802 2.6971 1.2431 H 1 UNK 0.0840 @BOND 1 3 4 1 2 5 4 ar 3 5 6 ar 4 4 8 ar 5 2 6 1 6 6 7 ar 7 8 7 ar 8 7 1 1 9 1 9 1 10 1 10 1 11 1 11 1 12 2 12 1 13 2 13 1 14 2 14 1 15 8 15 1 @MOLECULE FDBF01567 16 16 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.3930 -1.5860 -0.2020 C.3 1 UNK -0.0064 2 Cl 4.3220 3.3610 -1.2680 Cl 1 UNK -0.0620 3 C1 3.7520 1.9580 -0.4870 C.ar 1 UNK 0.1318 4 N 4.0020 0.6990 -0.9740 N.ar 1 UNK -0.3330 5 C2 3.4160 -0.0810 -0.1200 C.ar 1 UNK 0.1054 6 N1 2.8020 0.5730 0.8900 N.ar 1 UNK -0.2339 7 C3 3.0090 1.9050 0.6690 C.ar 1 UNK 0.1032 8 C4 2.4910 2.9600 1.5600 C.3 1 UNK 0.0891 9 O 1.1950 3.3310 1.0920 O.3 1 UNK -0.3888 10 H 3.9326 -1.9042 -1.0695 H 1 UNK 0.0307 11 H1 2.3800 -1.9242 -0.2681 H 1 UNK 0.0307 12 H2 3.8501 -1.9979 0.6734 H 1 UNK 0.0307 13 H3 4.5069 0.4478 -1.7810 H 1 UNK 0.1679 14 H4 3.1428 3.8083 1.5365 H 1 UNK 0.0623 15 H5 2.4360 2.6037 2.5674 H 1 UNK 0.0623 16 H6 1.2605 3.6516 0.1788 H 1 UNK 0.2099 @BOND 1 2 3 1 2 4 3 ar 3 4 5 ar 4 3 7 ar 5 1 5 1 6 5 6 ar 7 7 6 ar 8 7 8 1 9 9 8 1 10 1 10 1 11 1 11 1 12 1 12 1 13 4 13 1 14 8 14 1 15 8 15 1 16 9 16 1 @MOLECULE FDBF01568 22 23 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.0670 -0.0050 1.9930 C.3 1 UNK 0.0492 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 0.1469 4 N 4.0020 0.6990 -0.9740 N.ar 1 UNK -0.2243 5 C2 3.4160 -0.0810 -0.1200 C.ar 1 UNK 0.0979 6 N1 2.8020 0.5730 0.8900 N.ar 1 UNK -0.3310 7 C3 3.0090 1.9050 0.6690 C.ar 1 UNK 0.0431 8 C4 0.6090 -0.1670 1.6570 C.ar 1 UNK -0.0277 9 C5 0.1680 -1.3460 1.0730 C.ar 1 UNK -0.0569 10 C6 -1.1830 -1.4950 0.7610 C.ar 1 UNK -0.0614 11 C7 -2.0810 -0.4640 1.0380 C.ar 1 UNK -0.0617 12 C8 -1.6270 0.7170 1.6260 C.ar 1 UNK -0.0614 13 C9 -0.2750 0.8660 1.9370 C.ar 1 UNK -0.0569 14 H 2.1587 0.6349 2.8457 H 1 UNK 0.0541 15 H1 2.4745 -0.9727 2.1987 H 1 UNK 0.0541 16 H2 3.4184 -1.1095 -0.2043 H 1 UNK 0.1029 17 H3 2.6802 2.6971 1.2431 H 1 UNK 0.0840 18 H4 0.8350 -2.1071 0.8710 H 1 UNK 0.0621 19 H5 -1.5185 -2.3682 0.3251 H 1 UNK 0.0618 20 H6 -3.0809 -0.5748 0.8080 H 1 UNK 0.0618 21 H7 -2.2909 1.4801 1.8308 H 1 UNK 0.0618 22 H8 0.0653 1.7378 2.3720 H 1 UNK 0.0621 @BOND 1 2 3 1 2 4 3 ar 3 4 5 ar 4 3 7 ar 5 5 6 ar 6 7 6 ar 7 10 11 ar 8 10 9 ar 9 6 1 1 10 11 12 ar 11 9 8 ar 12 12 13 ar 13 8 13 ar 14 8 1 1 15 1 14 1 16 1 15 1 17 5 16 1 18 7 17 1 19 9 18 1 20 10 19 1 21 11 20 1 22 12 21 1 23 13 22 1 @MOLECULE FDBF01569 16 16 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.0670 -0.0050 1.9930 C.3 1 UNK 0.0131 2 Cl 4.3220 3.3610 -1.2680 Cl 1 UNK -0.0600 3 C1 3.7520 1.9580 -0.4870 C.ar 1 UNK 0.1524 4 N 4.0020 0.6990 -0.9740 N.ar 1 UNK -0.2239 5 C2 3.4160 -0.0810 -0.1200 C.ar 1 UNK 0.0976 6 N1 2.8020 0.5730 0.8900 N.ar 1 UNK -0.3340 7 C3 3.0090 1.9050 0.6690 C.ar 1 UNK 0.0823 8 C4 2.4910 2.9600 1.5600 C.3 1 UNK 0.0872 9 O 1.1950 3.3310 1.0920 O.3 1 UNK -0.3889 10 H 2.0712 -1.0713 1.9046 H 1 UNK 0.0456 11 H1 1.0579 0.3504 1.9744 H 1 UNK 0.0456 12 H2 2.5279 0.2782 2.9162 H 1 UNK 0.0456 13 H3 3.4184 -1.1095 -0.2043 H 1 UNK 0.1029 14 H4 3.1428 3.8083 1.5365 H 1 UNK 0.0623 15 H5 2.4360 2.6037 2.5674 H 1 UNK 0.0623 16 H6 1.2605 3.6516 0.1788 H 1 UNK 0.2099 @BOND 1 2 3 1 2 4 3 ar 3 4 5 ar 4 3 7 ar 5 5 6 ar 6 7 6 ar 7 7 8 1 8 6 1 1 9 9 8 1 10 1 10 1 11 1 11 1 12 1 12 1 13 5 13 1 14 8 14 1 15 8 15 1 16 9 16 1 @MOLECULE FDBF01570 15 15 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.3930 -1.5860 -0.2020 C.3 1 UNK 0.0026 2 Cl 4.3220 3.3610 -1.2680 Cl 1 UNK -0.0624 3 C1 3.7520 1.9580 -0.4870 C.ar 1 UNK 0.1263 4 N 4.0020 0.6990 -0.9740 N.ar 1 UNK -0.3331 5 C2 3.4160 -0.0810 -0.1200 C.ar 1 UNK 0.1078 6 N1 2.8020 0.5730 0.8900 N.ar 1 UNK -0.2393 7 C3 3.0090 1.9050 0.6690 C.ar 1 UNK 0.0644 8 C4 4.7770 -2.1510 -0.5370 C.3 1 UNK -0.0584 9 H 3.0750 -1.9808 0.7403 H 1 UNK 0.0340 10 H1 2.7169 -1.8696 -0.9813 H 1 UNK 0.0340 11 H2 4.5069 0.4478 -1.7810 H 1 UNK 0.1679 12 H3 2.6802 2.6971 1.2431 H 1 UNK 0.0860 13 H4 5.4693 -1.8780 0.2318 H 1 UNK 0.0234 14 H5 5.1080 -1.7522 -1.4731 H 1 UNK 0.0234 15 H6 4.7203 -3.2174 -0.6037 H 1 UNK 0.0234 @BOND 1 2 3 1 2 4 3 ar 3 4 5 ar 4 8 1 1 5 3 7 ar 6 1 5 1 7 5 6 ar 8 7 6 ar 9 1 9 1 10 1 10 1 11 4 11 1 12 7 12 1 13 8 13 1 14 8 14 1 15 8 15 1 @MOLECULE FDBF01571 18 18 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.0670 -0.0050 1.9930 C.3 1 UNK 0.0130 2 C1 3.3930 -1.5860 -0.2020 C.3 1 UNK 0.0028 3 Cl 4.3220 3.3610 -1.2680 Cl 1 UNK -0.0604 4 C2 3.7520 1.9580 -0.4870 C.ar 1 UNK 0.1472 5 N 4.0020 0.6990 -0.9740 N.ar 1 UNK -0.2209 6 C3 3.4160 -0.0810 -0.1200 C.ar 1 UNK 0.1108 7 N1 2.8020 0.5730 0.8900 N.ar 1 UNK -0.3359 8 C4 3.0090 1.9050 0.6690 C.ar 1 UNK 0.0427 9 C5 4.7770 -2.1510 -0.5370 C.3 1 UNK -0.0584 10 H 2.0712 -1.0713 1.9046 H 1 UNK 0.0456 11 H1 1.0579 0.3504 1.9744 H 1 UNK 0.0456 12 H2 2.5279 0.2782 2.9162 H 1 UNK 0.0456 13 H3 3.0750 -1.9808 0.7403 H 1 UNK 0.0340 14 H4 2.7169 -1.8696 -0.9813 H 1 UNK 0.0340 15 H5 2.6802 2.6971 1.2431 H 1 UNK 0.0840 16 H6 5.4693 -1.8780 0.2318 H 1 UNK 0.0234 17 H7 5.1080 -1.7522 -1.4731 H 1 UNK 0.0234 18 H8 4.7203 -3.2174 -0.6037 H 1 UNK 0.0234 @BOND 1 3 4 1 2 5 4 ar 3 5 6 ar 4 9 2 1 5 4 8 ar 6 2 6 1 7 6 7 ar 8 8 7 ar 9 7 1 1 10 1 10 1 11 1 11 1 12 1 12 1 13 2 13 1 14 2 14 1 15 8 15 1 16 9 16 1 17 9 17 1 18 9 18 1 @MOLECULE FDBF01572 26 27 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.0670 -0.0050 1.9930 C.3 1 UNK 0.0495 2 Cl 4.3220 3.3610 -1.2680 Cl 1 UNK -0.0600 3 C1 3.7520 1.9580 -0.4870 C.ar 1 UNK 0.1524 4 N 4.0020 0.6990 -0.9740 N.ar 1 UNK -0.2239 5 C2 3.4160 -0.0810 -0.1200 C.ar 1 UNK 0.0982 6 N1 2.8020 0.5730 0.8900 N.ar 1 UNK -0.3265 7 C3 3.0090 1.9050 0.6690 C.ar 1 UNK 0.0829 8 C4 2.4910 2.9600 1.5600 C.3 1 UNK 0.0872 9 O 1.1950 3.3310 1.0920 O.3 1 UNK -0.3889 10 C5 0.6090 -0.1670 1.6570 C.ar 1 UNK -0.0277 11 C6 0.1680 -1.3460 1.0730 C.ar 1 UNK -0.0569 12 C7 -1.1830 -1.4950 0.7610 C.ar 1 UNK -0.0614 13 C8 -2.0810 -0.4640 1.0380 C.ar 1 UNK -0.0617 14 C9 -1.6270 0.7170 1.6260 C.ar 1 UNK -0.0614 15 C10 -0.2750 0.8660 1.9370 C.ar 1 UNK -0.0569 16 H 2.1587 0.6349 2.8457 H 1 UNK 0.0542 17 H1 2.4745 -0.9727 2.1987 H 1 UNK 0.0542 18 H2 3.4184 -1.1095 -0.2043 H 1 UNK 0.1029 19 H3 3.1428 3.8083 1.5365 H 1 UNK 0.0623 20 H4 2.4360 2.6037 2.5674 H 1 UNK 0.0623 21 H5 1.2605 3.6516 0.1788 H 1 UNK 0.2099 22 H6 0.8350 -2.1071 0.8710 H 1 UNK 0.0621 23 H7 -1.5185 -2.3682 0.3251 H 1 UNK 0.0618 24 H8 -3.0809 -0.5748 0.8080 H 1 UNK 0.0618 25 H9 -2.2909 1.4801 1.8308 H 1 UNK 0.0618 26 H10 0.0653 1.7378 2.3720 H 1 UNK 0.0621 @BOND 1 2 3 1 2 4 3 ar 3 4 5 ar 4 3 7 ar 5 5 6 ar 6 7 6 ar 7 7 8 1 8 12 13 ar 9 12 11 ar 10 6 1 1 11 13 14 ar 12 11 10 ar 13 9 8 1 14 14 15 ar 15 10 15 ar 16 10 1 1 17 1 16 1 18 1 17 1 19 5 18 1 20 8 19 1 21 8 20 1 22 9 21 1 23 11 22 1 24 12 23 1 25 13 24 1 26 14 25 1 27 15 26 1 @MOLECULE FDBF01573 32 34 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.0670 -0.0050 1.9930 C.3 1 UNK 0.0492 2 C1 -3.4830 -0.6190 0.7160 C.ar 1 UNK -0.0179 3 C2 -4.0000 -0.2390 -0.5250 C.ar 1 UNK -0.0540 4 C3 -5.3580 -0.4040 -0.7980 C.ar 1 UNK -0.0612 5 C4 -6.2020 -0.9500 0.1680 C.ar 1 UNK -0.0617 6 C5 -5.6890 -1.3310 1.4070 C.ar 1 UNK -0.0612 7 C6 -4.3320 -1.1660 1.6810 C.ar 1 UNK -0.0540 8 Cl 4.3220 3.3610 -1.2680 Cl 1 UNK -0.0604 9 C7 3.7520 1.9580 -0.4870 C.ar 1 UNK 0.1469 10 N 4.0020 0.6990 -0.9740 N.ar 1 UNK -0.2243 11 C8 3.4160 -0.0810 -0.1200 C.ar 1 UNK 0.0979 12 N1 2.8020 0.5730 0.8900 N.ar 1 UNK -0.3310 13 C9 3.0090 1.9050 0.6690 C.ar 1 UNK 0.0431 14 C10 0.6090 -0.1670 1.6570 C.ar 1 UNK -0.0277 15 C11 0.1680 -1.3460 1.0730 C.ar 1 UNK -0.0563 16 C12 -1.1830 -1.4950 0.7610 C.ar 1 UNK -0.0537 17 C13 -2.0810 -0.4640 1.0380 C.ar 1 UNK -0.0179 18 C14 -1.6270 0.7170 1.6260 C.ar 1 UNK -0.0537 19 C15 -0.2750 0.8660 1.9370 C.ar 1 UNK -0.0563 20 H 2.1587 0.6349 2.8457 H 1 UNK 0.0541 21 H1 2.4745 -0.9727 2.1987 H 1 UNK 0.0541 22 H2 -3.3760 0.1646 -1.2411 H 1 UNK 0.0624 23 H3 -5.7379 -0.1219 -1.7151 H 1 UNK 0.0618 24 H4 -7.2066 -1.0721 -0.0341 H 1 UNK 0.0618 25 H5 -6.3140 -1.7354 2.1217 H 1 UNK 0.0618 26 H6 -3.9539 -1.4486 2.5987 H 1 UNK 0.0624 27 H7 3.4184 -1.1095 -0.2043 H 1 UNK 0.1029 28 H8 2.6802 2.6971 1.2431 H 1 UNK 0.0840 29 H9 0.8350 -2.1071 0.8710 H 1 UNK 0.0621 30 H10 -1.5185 -2.3682 0.3251 H 1 UNK 0.0624 31 H11 -2.2909 1.4801 1.8308 H 1 UNK 0.0624 32 H12 0.0653 1.7378 2.3720 H 1 UNK 0.0621 @BOND 1 8 9 1 2 10 9 ar 3 10 11 ar 4 4 3 ar 5 4 5 ar 6 3 2 ar 7 9 13 ar 8 11 12 ar 9 5 6 ar 10 13 12 ar 11 2 17 1 12 2 7 ar 13 16 17 ar 14 16 15 ar 15 12 1 1 16 17 18 ar 17 15 14 ar 18 6 7 ar 19 18 19 ar 20 14 19 ar 21 14 1 1 22 1 20 1 23 1 21 1 24 3 22 1 25 4 23 1 26 5 24 1 27 6 25 1 28 7 26 1 29 11 27 1 30 13 28 1 31 15 29 1 32 16 30 1 33 18 31 1 34 19 32 1 @MOLECULE FDBF01574 25 26 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.0670 -0.0050 1.9930 C.3 1 UNK 0.0494 2 C1 3.3930 -1.5860 -0.2020 C.3 1 UNK -0.0062 3 Cl 4.3220 3.3610 -1.2680 Cl 1 UNK -0.0604 4 C2 3.7520 1.9580 -0.4870 C.ar 1 UNK 0.1472 5 N 4.0020 0.6990 -0.9740 N.ar 1 UNK -0.2211 6 C3 3.4160 -0.0810 -0.1200 C.ar 1 UNK 0.1085 7 N1 2.8020 0.5730 0.8900 N.ar 1 UNK -0.3287 8 C4 3.0090 1.9050 0.6690 C.ar 1 UNK 0.0434 9 C5 0.6090 -0.1670 1.6570 C.ar 1 UNK -0.0277 10 C6 0.1680 -1.3460 1.0730 C.ar 1 UNK -0.0569 11 C7 -1.1830 -1.4950 0.7610 C.ar 1 UNK -0.0614 12 C8 -2.0810 -0.4640 1.0380 C.ar 1 UNK -0.0617 13 C9 -1.6270 0.7170 1.6260 C.ar 1 UNK -0.0614 14 C10 -0.2750 0.8660 1.9370 C.ar 1 UNK -0.0569 15 H 2.1587 0.6349 2.8457 H 1 UNK 0.0542 16 H1 2.4745 -0.9727 2.1987 H 1 UNK 0.0542 17 H2 3.9326 -1.9042 -1.0695 H 1 UNK 0.0307 18 H3 2.3800 -1.9242 -0.2681 H 1 UNK 0.0307 19 H4 3.8501 -1.9979 0.6734 H 1 UNK 0.0307 20 H5 2.6802 2.6971 1.2431 H 1 UNK 0.0840 21 H6 0.8350 -2.1071 0.8710 H 1 UNK 0.0621 22 H7 -1.5185 -2.3682 0.3251 H 1 UNK 0.0618 23 H8 -3.0809 -0.5748 0.8080 H 1 UNK 0.0618 24 H9 -2.2909 1.4801 1.8308 H 1 UNK 0.0618 25 H10 0.0653 1.7378 2.3720 H 1 UNK 0.0621 @BOND 1 3 4 1 2 5 4 ar 3 5 6 ar 4 4 8 ar 5 2 6 1 6 6 7 ar 7 8 7 ar 8 11 12 ar 9 11 10 ar 10 7 1 1 11 12 13 ar 12 10 9 ar 13 13 14 ar 14 9 14 ar 15 9 1 1 16 1 15 1 17 1 16 1 18 2 17 1 19 2 18 1 20 2 19 1 21 8 20 1 22 10 21 1 23 11 22 1 24 12 23 1 25 13 24 1 26 14 25 1 @MOLECULE FDBF01576 19 19 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.3930 -1.5860 -0.2020 C.3 1 UNK 0.0026 2 Cl 4.3220 3.3610 -1.2680 Cl 1 UNK -0.0620 3 C1 3.7520 1.9580 -0.4870 C.ar 1 UNK 0.1318 4 N 4.0020 0.6990 -0.9740 N.ar 1 UNK -0.3328 5 C2 3.4160 -0.0810 -0.1200 C.ar 1 UNK 0.1083 6 N1 2.8020 0.5730 0.8900 N.ar 1 UNK -0.2336 7 C3 3.0090 1.9050 0.6690 C.ar 1 UNK 0.1032 8 C4 2.4910 2.9600 1.5600 C.3 1 UNK 0.0891 9 O 1.1950 3.3310 1.0920 O.3 1 UNK -0.3888 10 C5 4.7770 -2.1510 -0.5370 C.3 1 UNK -0.0584 11 H 3.0750 -1.9808 0.7403 H 1 UNK 0.0340 12 H1 2.7169 -1.8696 -0.9813 H 1 UNK 0.0340 13 H2 4.5069 0.4478 -1.7810 H 1 UNK 0.1679 14 H3 3.1428 3.8083 1.5365 H 1 UNK 0.0623 15 H4 2.4360 2.6037 2.5674 H 1 UNK 0.0623 16 H5 1.2605 3.6516 0.1788 H 1 UNK 0.2099 17 H6 5.4693 -1.8780 0.2318 H 1 UNK 0.0234 18 H7 5.1080 -1.7522 -1.4731 H 1 UNK 0.0234 19 H8 4.7203 -3.2174 -0.6037 H 1 UNK 0.0234 @BOND 1 2 3 1 2 4 3 ar 3 4 5 ar 4 10 1 1 5 3 7 ar 6 1 5 1 7 5 6 ar 8 7 6 ar 9 7 8 1 10 9 8 1 11 1 11 1 12 1 12 1 13 4 13 1 14 8 14 1 15 8 15 1 16 9 16 1 17 10 17 1 18 10 18 1 19 10 19 1 @MOLECULE FDBF01577 19 19 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.0670 -0.0050 1.9930 C.3 1 UNK 0.0133 2 C1 3.3930 -1.5860 -0.2020 C.3 1 UNK -0.0062 3 Cl 4.3220 3.3610 -1.2680 Cl 1 UNK -0.0600 4 C2 3.7520 1.9580 -0.4870 C.ar 1 UNK 0.1527 5 N 4.0020 0.6990 -0.9740 N.ar 1 UNK -0.2208 6 C3 3.4160 -0.0810 -0.1200 C.ar 1 UNK 0.1082 7 N1 2.8020 0.5730 0.8900 N.ar 1 UNK -0.3316 8 C4 3.0090 1.9050 0.6690 C.ar 1 UNK 0.0825 9 C5 2.4910 2.9600 1.5600 C.3 1 UNK 0.0872 10 O 1.1950 3.3310 1.0920 O.3 1 UNK -0.3889 11 H 2.0712 -1.0713 1.9046 H 1 UNK 0.0456 12 H1 1.0579 0.3504 1.9744 H 1 UNK 0.0456 13 H2 2.5279 0.2782 2.9162 H 1 UNK 0.0456 14 H3 3.9326 -1.9042 -1.0695 H 1 UNK 0.0307 15 H4 2.3800 -1.9242 -0.2681 H 1 UNK 0.0307 16 H5 3.8501 -1.9979 0.6734 H 1 UNK 0.0307 17 H6 3.1428 3.8083 1.5365 H 1 UNK 0.0623 18 H7 2.4360 2.6037 2.5674 H 1 UNK 0.0623 19 H8 1.2605 3.6516 0.1788 H 1 UNK 0.2099 @BOND 1 3 4 1 2 5 4 ar 3 5 6 ar 4 4 8 ar 5 2 6 1 6 6 7 ar 7 8 7 ar 8 8 9 1 9 7 1 1 10 10 9 1 11 1 11 1 12 1 12 1 13 1 13 1 14 2 14 1 15 2 15 1 16 2 16 1 17 9 17 1 18 9 18 1 19 10 19 1 @MOLECULE FDBF01578 28 29 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.0670 -0.0050 1.9930 C.3 1 UNK 0.0494 2 C1 3.3930 -1.5860 -0.2020 C.3 1 UNK 0.0028 3 Cl 4.3220 3.3610 -1.2680 Cl 1 UNK -0.0604 4 C2 3.7520 1.9580 -0.4870 C.ar 1 UNK 0.1473 5 N 4.0020 0.6990 -0.9740 N.ar 1 UNK -0.2209 6 C3 3.4160 -0.0810 -0.1200 C.ar 1 UNK 0.1114 7 N1 2.8020 0.5730 0.8900 N.ar 1 UNK -0.3285 8 C4 3.0090 1.9050 0.6690 C.ar 1 UNK 0.0434 9 C5 0.6090 -0.1670 1.6570 C.ar 1 UNK -0.0277 10 C6 0.1680 -1.3460 1.0730 C.ar 1 UNK -0.0569 11 C7 -1.1830 -1.4950 0.7610 C.ar 1 UNK -0.0614 12 C8 -2.0810 -0.4640 1.0380 C.ar 1 UNK -0.0617 13 C9 -1.6270 0.7170 1.6260 C.ar 1 UNK -0.0614 14 C10 -0.2750 0.8660 1.9370 C.ar 1 UNK -0.0569 15 C11 4.7770 -2.1510 -0.5370 C.3 1 UNK -0.0584 16 H 2.1587 0.6349 2.8457 H 1 UNK 0.0542 17 H1 2.4745 -0.9727 2.1987 H 1 UNK 0.0542 18 H2 3.0750 -1.9808 0.7403 H 1 UNK 0.0340 19 H3 2.7169 -1.8696 -0.9813 H 1 UNK 0.0340 20 H4 2.6802 2.6971 1.2431 H 1 UNK 0.0840 21 H5 0.8350 -2.1071 0.8710 H 1 UNK 0.0621 22 H6 -1.5185 -2.3682 0.3251 H 1 UNK 0.0618 23 H7 -3.0809 -0.5748 0.8080 H 1 UNK 0.0618 24 H8 -2.2909 1.4801 1.8308 H 1 UNK 0.0618 25 H9 0.0653 1.7378 2.3720 H 1 UNK 0.0621 26 H10 5.4693 -1.8780 0.2318 H 1 UNK 0.0234 27 H11 5.1080 -1.7522 -1.4731 H 1 UNK 0.0234 28 H12 4.7203 -3.2174 -0.6037 H 1 UNK 0.0234 @BOND 1 3 4 1 2 5 4 ar 3 5 6 ar 4 15 2 1 5 4 8 ar 6 2 6 1 7 6 7 ar 8 8 7 ar 9 11 12 ar 10 11 10 ar 11 7 1 1 12 12 13 ar 13 10 9 ar 14 13 14 ar 15 9 14 ar 16 9 1 1 17 1 16 1 18 1 17 1 19 2 18 1 20 2 19 1 21 8 20 1 22 10 21 1 23 11 22 1 24 12 23 1 25 13 24 1 26 14 25 1 27 15 26 1 28 15 27 1 29 15 28 1 @MOLECULE FDBF01579 24 24 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.0670 -0.0050 1.9930 C.3 1 UNK 0.0130 2 C1 3.3930 -1.5860 -0.2020 C.3 1 UNK 0.0056 3 Cl 4.3220 3.3610 -1.2680 Cl 1 UNK -0.0604 4 C2 3.7520 1.9580 -0.4870 C.ar 1 UNK 0.1472 5 N 4.0020 0.6990 -0.9740 N.ar 1 UNK -0.2209 6 C3 3.4160 -0.0810 -0.1200 C.ar 1 UNK 0.1111 7 N1 2.8020 0.5730 0.8900 N.ar 1 UNK -0.3359 8 C4 3.0090 1.9050 0.6690 C.ar 1 UNK 0.0427 9 C5 4.7390 -3.6750 -0.6550 C.3 1 UNK -0.0555 10 C6 6.1020 -4.2390 -1.0270 C.3 1 UNK -0.0653 11 C7 4.7770 -2.1510 -0.5370 C.3 1 UNK -0.0465 12 H 2.0712 -1.0713 1.9046 H 1 UNK 0.0456 13 H1 1.0579 0.3504 1.9744 H 1 UNK 0.0456 14 H2 2.5279 0.2782 2.9162 H 1 UNK 0.0456 15 H3 3.0750 -1.9808 0.7403 H 1 UNK 0.0343 16 H4 2.7169 -1.8696 -0.9813 H 1 UNK 0.0343 17 H5 2.6802 2.6971 1.2431 H 1 UNK 0.0840 18 H6 4.4357 -4.0891 0.2839 H 1 UNK 0.0263 19 H7 4.0457 -3.9350 -1.4274 H 1 UNK 0.0263 20 H8 6.8112 -3.9894 -0.2656 H 1 UNK 0.0230 21 H9 6.4184 -3.8212 -1.9599 H 1 UNK 0.0230 22 H10 6.0352 -5.3031 -1.1172 H 1 UNK 0.0230 23 H11 5.1071 -1.7372 -1.4669 H 1 UNK 0.0269 24 H12 5.4498 -1.8892 0.2528 H 1 UNK 0.0269 @BOND 1 3 4 1 2 10 9 1 3 5 4 ar 4 5 6 ar 5 9 11 1 6 11 2 1 7 4 8 ar 8 2 6 1 9 6 7 ar 10 8 7 ar 11 7 1 1 12 1 12 1 13 1 13 1 14 1 14 1 15 2 15 1 16 2 16 1 17 8 17 1 18 9 18 1 19 9 19 1 20 10 20 1 21 10 21 1 22 10 22 1 23 11 23 1 24 11 24 1 @MOLECULE FDBF01580 22 22 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.0670 -0.0050 1.9930 C.3 1 UNK 0.0133 2 C1 3.3930 -1.5860 -0.2020 C.3 1 UNK 0.0028 3 Cl 4.3220 3.3610 -1.2680 Cl 1 UNK -0.0600 4 C2 3.7520 1.9580 -0.4870 C.ar 1 UNK 0.1527 5 N 4.0020 0.6990 -0.9740 N.ar 1 UNK -0.2205 6 C3 3.4160 -0.0810 -0.1200 C.ar 1 UNK 0.1111 7 N1 2.8020 0.5730 0.8900 N.ar 1 UNK -0.3314 8 C4 3.0090 1.9050 0.6690 C.ar 1 UNK 0.0825 9 C5 2.4910 2.9600 1.5600 C.3 1 UNK 0.0872 10 O 1.1950 3.3310 1.0920 O.3 1 UNK -0.3889 11 C6 4.7770 -2.1510 -0.5370 C.3 1 UNK -0.0584 12 H 2.0712 -1.0713 1.9046 H 1 UNK 0.0456 13 H1 1.0579 0.3504 1.9744 H 1 UNK 0.0456 14 H2 2.5279 0.2782 2.9162 H 1 UNK 0.0456 15 H3 3.0750 -1.9808 0.7403 H 1 UNK 0.0340 16 H4 2.7169 -1.8696 -0.9813 H 1 UNK 0.0340 17 H5 3.1428 3.8083 1.5365 H 1 UNK 0.0623 18 H6 2.4360 2.6037 2.5674 H 1 UNK 0.0623 19 H7 1.2605 3.6516 0.1788 H 1 UNK 0.2099 20 H8 5.4693 -1.8780 0.2318 H 1 UNK 0.0234 21 H9 5.1080 -1.7522 -1.4731 H 1 UNK 0.0234 22 H10 4.7203 -3.2174 -0.6037 H 1 UNK 0.0234 @BOND 1 3 4 1 2 5 4 ar 3 5 6 ar 4 11 2 1 5 4 8 ar 6 2 6 1 7 6 7 ar 8 8 7 ar 9 8 9 1 10 7 1 1 11 10 9 1 12 1 12 1 13 1 13 1 14 1 14 1 15 2 15 1 16 2 16 1 17 9 17 1 18 9 18 1 19 10 19 1 20 11 20 1 21 11 21 1 22 11 22 1 @MOLECULE FDBF01581 29 30 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.0670 -0.0050 1.9930 C.3 1 UNK 0.0498 2 C1 3.3930 -1.5860 -0.2020 C.3 1 UNK -0.0062 3 Cl 4.3220 3.3610 -1.2680 Cl 1 UNK -0.0600 4 C2 3.7520 1.9580 -0.4870 C.ar 1 UNK 0.1527 5 N 4.0020 0.6990 -0.9740 N.ar 1 UNK -0.2208 6 C3 3.4160 -0.0810 -0.1200 C.ar 1 UNK 0.1088 7 N1 2.8020 0.5730 0.8900 N.ar 1 UNK -0.3241 8 C4 3.0090 1.9050 0.6690 C.ar 1 UNK 0.0831 9 C5 2.4910 2.9600 1.5600 C.3 1 UNK 0.0872 10 O 1.1950 3.3310 1.0920 O.3 1 UNK -0.3889 11 C6 0.6090 -0.1670 1.6570 C.ar 1 UNK -0.0277 12 C7 0.1680 -1.3460 1.0730 C.ar 1 UNK -0.0569 13 C8 -1.1830 -1.4950 0.7610 C.ar 1 UNK -0.0614 14 C9 -2.0810 -0.4640 1.0380 C.ar 1 UNK -0.0617 15 C10 -1.6270 0.7170 1.6260 C.ar 1 UNK -0.0614 16 C11 -0.2750 0.8660 1.9370 C.ar 1 UNK -0.0569 17 H 2.1587 0.6349 2.8457 H 1 UNK 0.0542 18 H1 2.4745 -0.9727 2.1987 H 1 UNK 0.0542 19 H2 3.9326 -1.9042 -1.0695 H 1 UNK 0.0307 20 H3 2.3800 -1.9242 -0.2681 H 1 UNK 0.0307 21 H4 3.8501 -1.9979 0.6734 H 1 UNK 0.0307 22 H5 3.1428 3.8083 1.5365 H 1 UNK 0.0623 23 H6 2.4360 2.6037 2.5674 H 1 UNK 0.0623 24 H7 1.2605 3.6516 0.1788 H 1 UNK 0.2099 25 H8 0.8350 -2.1071 0.8710 H 1 UNK 0.0621 26 H9 -1.5185 -2.3682 0.3251 H 1 UNK 0.0618 27 H10 -3.0809 -0.5748 0.8080 H 1 UNK 0.0618 28 H11 -2.2909 1.4801 1.8308 H 1 UNK 0.0618 29 H12 0.0653 1.7378 2.3720 H 1 UNK 0.0621 @BOND 1 3 4 1 2 5 4 ar 3 5 6 ar 4 4 8 ar 5 2 6 1 6 6 7 ar 7 8 7 ar 8 8 9 1 9 13 14 ar 10 13 12 ar 11 7 1 1 12 14 15 ar 13 12 11 ar 14 10 9 1 15 15 16 ar 16 11 16 ar 17 11 1 1 18 1 17 1 19 1 18 1 20 2 19 1 21 2 20 1 22 2 21 1 23 9 22 1 24 9 23 1 25 10 24 1 26 12 25 1 27 13 26 1 28 14 27 1 29 15 28 1 30 16 29 1 @MOLECULE FDBF01582 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 Cl 4.3220 3.3610 -1.2680 Cl 1 UNK -0.0624 2 C 3.7520 1.9580 -0.4870 C.ar 1 UNK 0.1260 3 N 4.0020 0.6990 -0.9740 N.ar 1 UNK -0.3357 4 C1 3.4160 -0.0810 -0.1200 C.ar 1 UNK 0.0944 5 N1 2.8020 0.5730 0.8900 N.ar 1 UNK -0.2427 6 C2 3.0090 1.9050 0.6690 C.ar 1 UNK 0.0641 7 H 4.5069 0.4478 -1.7810 H 1 UNK 0.1676 8 H1 3.4184 -1.1095 -0.2043 H 1 UNK 0.1027 9 H2 2.6802 2.6971 1.2431 H 1 UNK 0.0860 @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 3 7 1 8 4 8 1 9 6 9 1 @MOLECULE FDBF01583 24 24 0 0 0 SMALL GASTEIGER @ATOM 1 N 1.9990 2.5260 -0.0270 N.4 1 UNK 0.2350 2 C 3.4420 2.2490 -0.1740 C.3 1 UNK -0.0240 3 C1 4.2500 3.1880 0.7450 C.3 1 UNK -0.0097 4 C2 3.9410 4.6570 0.3980 C.3 1 UNK -0.0432 5 C3 2.4250 4.9000 0.5230 C.3 1 UNK -0.0123 6 C4 1.6820 3.9150 -0.4000 C.3 1 UNK -0.0319 7 C5 1.1910 1.6420 -0.8800 C.3 1 UNK -0.0429 8 C6 3.7660 0.7990 0.2350 C.3 1 UNK -0.0216 9 H 1.7754 2.3636 0.9549 H 1 UNK 0.2033 10 H1 3.7017 2.4035 -1.2004 H 1 UNK 0.0848 11 H2 5.2953 3.0039 0.6092 H 1 UNK 0.0320 12 H3 3.9788 3.0026 1.7633 H 1 UNK 0.0320 13 H4 4.4635 5.3016 1.0735 H 1 UNK 0.0269 14 H5 4.2563 4.8634 -0.6034 H 1 UNK 0.0269 15 H6 2.1187 4.7430 1.5361 H 1 UNK 0.0317 16 H7 2.1951 5.9056 0.2388 H 1 UNK 0.0317 17 H8 0.6277 4.0730 -0.3090 H 1 UNK 0.0814 18 H9 1.9923 4.0834 -1.4101 H 1 UNK 0.0814 19 H10 1.4322 1.8195 -1.9072 H 1 UNK 0.0778 20 H11 0.1524 1.8417 -0.7179 H 1 UNK 0.0778 21 H12 1.4004 0.6215 -0.6356 H 1 UNK 0.0778 22 H13 3.5041 0.6511 1.2619 H 1 UNK 0.0284 23 H14 4.8122 0.6167 0.1039 H 1 UNK 0.0284 24 H15 3.2067 0.1224 -0.3768 H 1 UNK 0.0284 @BOND 1 7 1 1 2 6 1 1 3 6 5 1 4 2 1 1 5 2 8 1 6 2 3 1 7 4 5 1 8 4 3 1 9 1 9 1 10 2 10 1 11 3 11 1 12 3 12 1 13 4 13 1 14 4 14 1 15 5 15 1 16 5 16 1 17 6 17 1 18 6 18 1 19 7 19 1 20 7 20 1 21 7 21 1 22 8 22 1 23 8 23 1 24 8 24 1 @MOLECULE FDBF01584 27 27 0 0 0 SMALL GASTEIGER @ATOM 1 N 1.9990 2.5260 -0.0270 N.4 1 UNK 0.2352 2 C 3.4420 2.2490 -0.1740 C.3 1 UNK -0.0214 3 C1 4.2500 3.1880 0.7450 C.3 1 UNK -0.0095 4 C2 3.9410 4.6570 0.3980 C.3 1 UNK -0.0432 5 C3 2.4250 4.9000 0.5230 C.3 1 UNK -0.0123 6 C4 1.6820 3.9150 -0.4000 C.3 1 UNK -0.0319 7 C5 1.1910 1.6420 -0.8800 C.3 1 UNK -0.0428 8 C6 3.7660 0.7990 0.2350 C.3 1 UNK -0.0125 9 C7 3.5680 -0.1460 -0.9650 C.3 1 UNK -0.0602 10 H 1.7754 2.3636 0.9549 H 1 UNK 0.2033 11 H1 3.7017 2.4035 -1.2004 H 1 UNK 0.0851 12 H2 5.2953 3.0039 0.6092 H 1 UNK 0.0320 13 H3 3.9788 3.0026 1.7633 H 1 UNK 0.0320 14 H4 4.4635 5.3016 1.0735 H 1 UNK 0.0269 15 H5 4.2563 4.8634 -0.6034 H 1 UNK 0.0269 16 H6 2.1187 4.7430 1.5361 H 1 UNK 0.0317 17 H7 2.1951 5.9056 0.2388 H 1 UNK 0.0317 18 H8 0.6277 4.0730 -0.3090 H 1 UNK 0.0814 19 H9 1.9923 4.0834 -1.4101 H 1 UNK 0.0814 20 H10 1.4322 1.8195 -1.9072 H 1 UNK 0.0778 21 H11 0.1524 1.8417 -0.7179 H 1 UNK 0.0778 22 H12 1.4004 0.6215 -0.6356 H 1 UNK 0.0778 23 H13 4.7821 0.7431 0.5656 H 1 UNK 0.0317 24 H14 3.1091 0.5031 1.0261 H 1 UNK 0.0317 25 H15 4.2226 0.1449 -1.7599 H 1 UNK 0.0232 26 H16 2.5533 -0.0896 -1.2998 H 1 UNK 0.0232 27 H17 3.7906 -1.1499 -0.6690 H 1 UNK 0.0232 @BOND 1 9 8 1 2 7 1 1 3 6 1 1 4 6 5 1 5 2 1 1 6 2 8 1 7 2 3 1 8 4 5 1 9 4 3 1 10 1 10 1 11 2 11 1 12 3 12 1 13 3 13 1 14 4 14 1 15 4 15 1 16 5 16 1 17 5 17 1 18 6 18 1 19 6 19 1 20 7 20 1 21 7 21 1 22 7 22 1 23 8 23 1 24 8 24 1 25 9 25 1 26 9 26 1 27 9 27 1 @MOLECULE FDBF01585 28 30 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.1090 -1.2080 0.7140 C.3 1 UNK 0.0130 2 S 0.6290 3.6130 -1.5490 S.3 1 UNK -0.0857 3 C1 -0.5540 2.4490 -0.9490 C.ar 1 UNK 0.0345 4 C2 -0.2620 1.4420 -0.0190 C.ar 1 UNK 0.0550 5 N 1.0460 1.2350 0.5570 N.am 1 UNK -0.2384 6 C3 1.2610 0.1320 1.4010 C.2 1 UNK 0.2211 7 O 1.6070 0.2010 2.5810 O.2 1 UNK -0.2752 8 C4 2.1110 2.1900 0.3600 C.ar 1 UNK 0.0550 9 C5 2.0190 3.2880 -0.5080 C.ar 1 UNK 0.0345 10 C6 3.0970 4.1870 -0.6430 C.ar 1 UNK -0.0462 11 C7 4.2820 4.0030 0.0600 C.ar 1 UNK -0.0606 12 C8 4.4080 2.9070 0.8950 C.ar 1 UNK -0.0599 13 C9 3.3430 2.0130 1.0340 C.ar 1 UNK -0.0388 14 C10 -1.3380 0.6210 0.3940 C.ar 1 UNK -0.0388 15 C11 -2.6290 0.7640 -0.1210 C.ar 1 UNK -0.0599 16 C12 -2.8890 1.7460 -1.0610 C.ar 1 UNK -0.0606 17 C13 -1.8580 2.5850 -1.4680 C.ar 1 UNK -0.0462 18 H 0.8036 -1.0562 -0.3002 H 1 UNK 0.0323 19 H1 0.3707 -1.7894 1.2256 H 1 UNK 0.0323 20 H2 2.0453 -1.7257 0.7309 H 1 UNK 0.0323 21 H3 3.0044 4.9970 -1.2758 H 1 UNK 0.0629 22 H4 5.0583 4.6757 -0.0397 H 1 UNK 0.0618 23 H5 5.2862 2.7501 1.4138 H 1 UNK 0.0618 24 H6 3.4590 1.1937 1.6507 H 1 UNK 0.0637 25 H7 -1.1629 -0.1099 1.1012 H 1 UNK 0.0637 26 H8 -3.3860 0.1396 0.1984 H 1 UNK 0.0618 27 H9 -3.8367 1.8541 -1.4550 H 1 UNK 0.0618 28 H10 -2.0509 3.3222 -2.1640 H 1 UNK 0.0629 @BOND 1 2 3 1 2 2 9 1 3 17 16 ar 4 17 3 ar 5 16 15 ar 6 3 4 ar 7 10 9 ar 8 10 11 ar 9 9 8 ar 10 15 14 ar 11 4 14 ar 12 4 5 1 13 11 12 ar 14 8 5 1 15 8 13 ar 16 5 6 am 17 1 6 1 18 12 13 ar 19 6 7 2 20 1 18 1 21 1 19 1 22 1 20 1 23 10 21 1 24 11 22 1 25 12 23 1 26 13 24 1 27 14 25 1 28 15 26 1 29 16 27 1 30 17 28 1 @MOLECULE FDBF01586 25 27 0 0 0 SMALL GASTEIGER @ATOM 1 S 0.6290 3.6130 -1.5490 S.3 1 UNK -0.0857 2 C -0.5540 2.4490 -0.9490 C.ar 1 UNK 0.0345 3 C1 -0.2620 1.4420 -0.0190 C.ar 1 UNK 0.0548 4 N 1.0460 1.2350 0.5570 N.am 1 UNK -0.2407 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 0.0548 8 C4 2.0190 3.2880 -0.5080 C.ar 1 UNK 0.0345 9 C5 3.0970 4.1870 -0.6430 C.ar 1 UNK -0.0462 10 C6 4.2820 4.0030 0.0600 C.ar 1 UNK -0.0606 11 C7 4.4080 2.9070 0.8950 C.ar 1 UNK -0.0599 12 C8 3.3430 2.0130 1.0340 C.ar 1 UNK -0.0389 13 C9 -1.3380 0.6210 0.3940 C.ar 1 UNK -0.0389 14 C10 -2.6290 0.7640 -0.1210 C.ar 1 UNK -0.0599 15 C11 -2.8890 1.7460 -1.0610 C.ar 1 UNK -0.0606 16 C12 -1.8580 2.5850 -1.4680 C.ar 1 UNK -0.0462 17 H 1.1179 -0.8085 1.0011 H 1 UNK 0.1260 18 H1 3.0044 4.9970 -1.2758 H 1 UNK 0.0629 19 H2 5.0583 4.6757 -0.0397 H 1 UNK 0.0618 20 H3 5.2862 2.7501 1.4138 H 1 UNK 0.0618 21 H4 3.4590 1.1937 1.6507 H 1 UNK 0.0637 22 H5 -1.1629 -0.1099 1.1012 H 1 UNK 0.0637 23 H6 -3.3860 0.1396 0.1984 H 1 UNK 0.0618 24 H7 -3.8367 1.8541 -1.4550 H 1 UNK 0.0618 25 H8 -2.0509 3.3222 -2.1640 H 1 UNK 0.0629 @BOND 1 1 2 1 2 1 8 1 3 2 3 ar 4 2 16 ar 5 3 4 1 6 3 13 ar 7 4 5 am 8 4 7 1 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 15 16 ar 19 5 17 1 20 9 18 1 21 10 19 1 22 11 20 1 23 12 21 1 24 13 22 1 25 14 23 1 26 15 24 1 27 16 25 1 @MOLECULE FDBF01587 24 25 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.4230 0.7210 0.2670 C.3 1 UNK -0.0202 2 C1 1.7170 1.6960 -0.8900 C.3 1 UNK -0.0609 3 O -2.0920 0.5090 1.6550 O.2 1 UNK -0.4218 4 C2 -0.7420 0.8100 1.5440 C.ar 1 UNK 0.3440 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 0.0786 7 C4 -0.7120 -0.2900 -0.6590 C.ar 1 UNK 0.1374 8 C5 -2.1380 -0.5910 -0.5110 C.ar 1 UNK 0.0592 9 C6 -2.7880 -0.1810 0.6480 C.ar 1 UNK 0.1426 10 C7 -4.1430 -0.4280 0.8690 C.ar 1 UNK -0.0185 11 C8 -4.8750 -1.1080 -0.1000 C.ar 1 UNK -0.0582 12 C9 -4.2490 -1.5310 -1.2710 C.ar 1 UNK -0.0609 13 C10 -2.8890 -1.2750 -1.4770 C.ar 1 UNK -0.0475 14 O2 -0.1540 -0.7320 -1.8410 O.3 1 UNK -0.5056 15 H 1.6970 1.1816 1.1931 H 1 UNK 0.0314 16 H1 1.9900 -0.1738 0.1163 H 1 UNK 0.0314 17 H2 1.1548 2.5956 -0.7499 H 1 UNK 0.0233 18 H3 1.4386 1.2423 -1.8182 H 1 UNK 0.0233 19 H4 2.7617 1.9270 -0.9051 H 1 UNK 0.0233 20 H5 -4.5969 -0.1106 1.7398 H 1 UNK 0.0654 21 H6 -5.8784 -1.2984 0.0483 H 1 UNK 0.0619 22 H7 -4.7912 -2.0355 -1.9897 H 1 UNK 0.0618 23 H8 -2.4348 -1.5925 -2.3476 H 1 UNK 0.0626 24 H9 -0.6828 -1.1845 -2.4683 H 1 UNK 0.2922 @BOND 1 14 7 1 2 13 12 ar 3 13 8 ar 4 12 11 ar 5 2 1 1 6 7 8 ar 7 7 6 ar 8 8 9 ar 9 11 10 ar 10 1 6 1 11 6 4 ar 12 9 10 ar 13 9 3 ar 14 4 3 ar 15 4 5 2 16 1 15 1 17 1 16 1 18 2 17 1 19 2 18 1 20 2 19 1 21 10 20 1 22 11 21 1 23 12 22 1 24 13 23 1 25 14 24 1 @MOLECULE FDBF01591 23 23 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.4230 0.7210 0.2670 C.3 1 UNK -0.0210 2 C1 1.7170 1.6960 -0.8900 C.3 1 UNK 0.0095 3 O 0.6110 3.4380 0.3800 O.2 1 UNK -0.2977 4 C2 1.2340 3.1170 -0.6310 C.2 1 UNK 0.1306 5 C3 1.5200 4.1230 -1.7160 C.3 1 UNK -0.0061 6 C4 2.2870 -0.5300 0.2140 C.ar 1 UNK -0.0470 7 C5 2.6370 -1.1870 1.3940 C.ar 1 UNK -0.0586 8 C6 3.4290 -2.3340 1.3450 C.ar 1 UNK -0.0615 9 C7 3.8720 -2.8240 0.1170 C.ar 1 UNK -0.0617 10 C8 3.5220 -2.1670 -1.0630 C.ar 1 UNK -0.0615 11 C9 2.7290 -1.0200 -1.0150 C.ar 1 UNK -0.0586 12 H 0.3948 0.4294 0.2161 H 1 UNK 0.0317 13 H1 1.6452 1.2289 1.1822 H 1 UNK 0.0317 14 H2 2.7748 1.7225 -1.0489 H 1 UNK 0.0345 15 H3 1.1845 1.3358 -1.7453 H 1 UNK 0.0345 16 H4 2.0685 3.6512 -2.5043 H 1 UNK 0.0306 17 H5 2.0972 4.9285 -1.3124 H 1 UNK 0.0306 18 H6 0.5974 4.5036 -2.1017 H 1 UNK 0.0306 19 H7 2.3099 -0.8243 2.3031 H 1 UNK 0.0620 20 H8 3.6872 -2.8202 2.2179 H 1 UNK 0.0618 21 H9 4.4586 -3.6723 0.0810 H 1 UNK 0.0618 22 H10 3.8498 -2.5296 -1.9719 H 1 UNK 0.0618 23 H11 2.4697 -0.5345 -1.8880 H 1 UNK 0.0620 @BOND 1 5 4 1 2 10 11 ar 3 10 9 ar 4 11 6 ar 5 2 4 1 6 2 1 1 7 4 3 2 8 9 8 ar 9 6 1 1 10 6 7 ar 11 8 7 ar 12 1 12 1 13 1 13 1 14 2 14 1 15 2 15 1 16 5 16 1 17 5 17 1 18 5 18 1 19 7 19 1 20 8 20 1 21 9 21 1 22 10 22 1 23 11 23 1 @MOLECULE FDBF01592 26 28 0 0 0 SMALL GASTEIGER @ATOM 1 Cl -0.5810 -4.5920 0.9240 Cl 1 UNK -0.0835 2 C 0.2130 -3.1020 0.5890 C.ar 1 UNK 0.0417 3 C1 -0.4720 -1.8970 0.7420 C.ar 1 UNK -0.0328 4 C2 0.1590 -0.6710 0.4680 C.ar 1 UNK 0.0179 5 C3 1.5160 -0.6710 0.0870 C.ar 1 UNK 0.0567 6 N 2.2440 0.5300 -0.0840 N.ar 1 UNK -0.2981 7 C4 1.9960 1.7290 0.5520 C.ar 1 UNK 0.0646 8 C5 0.9310 1.8920 1.5680 C.3 1 UNK 0.0816 9 N1 -0.3740 1.7060 0.9630 N.2 1 UNK -0.2847 10 C6 -0.7040 0.5570 0.4780 C.2 1 UNK 0.0317 11 C7 2.9560 2.5970 0.0840 C.ar 1 UNK 0.0511 12 N2 3.8090 1.9710 -0.7810 N.ar 1 UNK -0.2402 13 C8 3.3760 0.7320 -0.8430 C.ar 1 UNK 0.1112 14 C9 2.1860 -1.8920 -0.0960 C.ar 1 UNK -0.0358 15 C10 1.5340 -3.1000 0.1560 C.ar 1 UNK -0.0414 16 C11 3.9610 -0.2470 -1.7890 C.3 1 UNK -0.0059 17 H -1.4537 -1.9053 1.0601 H 1 UNK 0.0639 18 H1 0.9894 2.8752 1.9861 H 1 UNK 0.0573 19 H2 1.0667 1.1589 2.3355 H 1 UNK 0.0573 20 H3 -1.6440 0.4750 0.0601 H 1 UNK 0.0832 21 H4 3.0230 3.5915 0.3515 H 1 UNK 0.0848 22 H5 3.1662 -1.8958 -0.4187 H 1 UNK 0.0639 23 H6 2.0333 -3.9930 0.0207 H 1 UNK 0.0633 24 H7 3.4673 -1.1897 -1.6773 H 1 UNK 0.0308 25 H8 5.0042 -0.3639 -1.5816 H 1 UNK 0.0308 26 H9 3.8339 0.1056 -2.7912 H 1 UNK 0.0308 @BOND 1 1 2 1 2 2 3 ar 3 2 15 ar 4 3 4 ar 5 4 5 ar 6 4 10 1 7 5 6 1 8 5 14 ar 9 6 7 ar 10 6 13 ar 11 7 8 1 12 7 11 ar 13 8 9 1 14 9 10 2 15 11 12 ar 16 12 13 ar 17 13 16 1 18 14 15 ar 19 3 17 1 20 8 18 1 21 8 19 1 22 10 20 1 23 11 21 1 24 14 22 1 25 15 23 1 26 16 24 1 27 16 25 1 28 16 26 1 @MOLECULE FDBF01594 16 17 0 0 0 SMALL GASTEIGER @ATOM 1 N 8.0630 0.4480 0.4580 N.2 1 UNK -0.2948 2 C 9.3860 1.0210 0.6330 C.3 1 UNK 0.0480 3 C1 10.3220 -0.2010 0.6140 C.3 1 UNK 0.0347 4 C2 9.4460 -1.4590 0.4850 C.3 1 UNK 0.0467 5 C3 10.3210 -1.0060 -0.7030 C.3 1 UNK -0.0107 6 N1 11.5300 -1.8390 -0.7890 N.4 1 UNK 0.2215 7 C4 7.9780 -1.0010 0.4270 C.2 1 UNK 0.0086 8 H 9.4560 1.5401 1.5660 H 1 UNK 0.0513 9 H1 9.6286 1.7393 -0.1220 H 1 UNK 0.0513 10 H2 11.1129 0.1652 1.2348 H 1 UNK 0.0382 11 H3 9.3236 -2.4046 0.9706 H 1 UNK 0.0418 12 H4 10.1522 -0.7826 -1.7357 H 1 UNK 0.0860 13 H5 11.8099 -2.1298 0.1478 H 1 UNK 0.1997 14 H6 12.2835 -1.3014 -1.2174 H 1 UNK 0.1997 15 H7 11.3351 -2.6635 -1.3570 H 1 UNK 0.1997 16 H8 7.1303 -1.5875 0.3776 H 1 UNK 0.0783 @BOND 1 1 2 1 2 1 7 2 3 2 3 1 4 3 4 1 5 3 5 1 6 4 5 1 7 4 7 1 8 5 6 1 9 2 8 1 10 2 9 1 11 3 10 1 12 4 11 1 13 5 12 1 14 6 13 1 15 6 14 1 16 6 15 1 17 7 16 1 @MOLECULE FDBF01595 18 18 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.3520 -0.6680 -2.2710 O.3 1 UNK -0.3490 2 C 0.8780 0.6340 -1.9250 C.3 1 UNK 0.0766 3 C1 1.0150 0.8980 -0.4290 C.3 1 UNK 0.0788 4 C2 2.4460 0.6500 0.0540 C.3 1 UNK -0.0201 5 C3 2.9990 -0.6840 -0.4650 C.3 1 UNK 0.0006 6 C4 2.7320 -0.8810 -1.9600 C.3 1 UNK 0.1563 7 O1 3.5920 -0.0410 -2.7230 O.3 1 UNK -0.3670 8 O2 0.1090 0.0380 0.2580 O.3 1 UNK -0.3895 9 H -0.1532 0.7131 -2.1993 H 1 UNK 0.0586 10 H1 1.4675 1.3568 -2.4494 H 1 UNK 0.0586 11 H2 0.7858 1.9238 -0.2286 H 1 UNK 0.0616 12 H3 3.0722 1.4441 -0.2956 H 1 UNK 0.0292 13 H4 2.4344 0.6120 1.1233 H 1 UNK 0.0292 14 H5 4.0557 -0.7068 -0.2982 H 1 UNK 0.0315 15 H6 2.5032 -1.4717 0.0629 H 1 UNK 0.0315 16 H7 2.9499 -1.8956 -2.2208 H 1 UNK 0.0907 17 H8 3.4143 0.8873 -2.5048 H 1 UNK 0.2125 18 H9 0.3313 -0.8863 0.0651 H 1 UNK 0.2099 @BOND 1 7 6 1 2 1 6 1 3 1 2 1 4 6 5 1 5 2 3 1 6 5 4 1 7 3 4 1 8 3 8 1 9 2 9 1 10 2 10 1 11 3 11 1 12 4 12 1 13 4 13 1 14 5 14 1 15 5 15 1 16 6 16 1 17 7 17 1 18 8 18 1 @MOLECULE FDBF01596 18 18 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.3520 -0.6680 -2.2710 O.3 1 UNK -0.3514 2 C 0.8780 0.6340 -1.9250 C.3 1 UNK 0.0530 3 C1 1.0150 0.8980 -0.4290 C.3 1 UNK -0.0031 4 C2 2.4460 0.6500 0.0540 C.3 1 UNK 0.0619 5 C3 2.9990 -0.6840 -0.4650 C.3 1 UNK 0.0243 6 C4 2.7320 -0.8810 -1.9600 C.3 1 UNK 0.1585 7 O1 3.5920 -0.0410 -2.7230 O.3 1 UNK -0.3669 8 O2 3.2640 1.7220 -0.4090 O.3 1 UNK -0.3915 9 H -0.1532 0.7131 -2.1993 H 1 UNK 0.0561 10 H1 1.4675 1.3568 -2.4494 H 1 UNK 0.0561 11 H2 0.3511 0.2477 0.1013 H 1 UNK 0.0312 12 H3 0.7707 1.9233 -0.2446 H 1 UNK 0.0312 13 H4 2.4469 0.6013 1.1229 H 1 UNK 0.0595 14 H5 4.0557 -0.7068 -0.2982 H 1 UNK 0.0339 15 H6 2.5032 -1.4717 0.0629 H 1 UNK 0.0339 16 H7 2.9499 -1.8956 -2.2208 H 1 UNK 0.0908 17 H8 3.4143 0.8873 -2.5048 H 1 UNK 0.2125 18 H9 3.2474 1.7459 -1.3786 H 1 UNK 0.2098 @BOND 1 7 6 1 2 1 6 1 3 1 2 1 4 6 5 1 5 2 3 1 6 5 4 1 7 3 4 1 8 8 4 1 9 2 9 1 10 2 10 1 11 3 11 1 12 3 12 1 13 4 13 1 14 5 14 1 15 5 15 1 16 6 16 1 17 7 17 1 18 8 18 1 @MOLECULE FDBF01597 18 18 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.3520 -0.6680 -2.2710 O.3 1 UNK -0.3490 2 C 0.8780 0.6340 -1.9250 C.3 1 UNK 0.0508 3 C1 1.0150 0.8980 -0.4290 C.3 1 UNK -0.0269 4 C2 2.4460 0.6500 0.0540 C.3 1 UNK -0.0200 5 C3 2.9990 -0.6840 -0.4650 C.3 1 UNK 0.1058 6 C4 2.7320 -0.8810 -1.9600 C.3 1 UNK 0.1823 7 O1 3.5920 -0.0410 -2.7230 O.3 1 UNK -0.3650 8 O2 2.3850 -1.7620 0.2380 O.3 1 UNK -0.3868 9 H -0.1532 0.7131 -2.1993 H 1 UNK 0.0561 10 H1 1.4675 1.3568 -2.4494 H 1 UNK 0.0561 11 H2 0.3511 0.2477 0.1013 H 1 UNK 0.0288 12 H3 0.7707 1.9233 -0.2446 H 1 UNK 0.0288 13 H4 3.0722 1.4441 -0.2956 H 1 UNK 0.0292 14 H5 2.4344 0.6120 1.1233 H 1 UNK 0.0292 15 H6 4.0570 -0.6672 -0.3061 H 1 UNK 0.0644 16 H7 2.9499 -1.8956 -2.2208 H 1 UNK 0.0934 17 H8 3.4143 0.8873 -2.5048 H 1 UNK 0.2126 18 H9 1.4288 -1.7513 0.0751 H 1 UNK 0.2100 @BOND 1 7 6 1 2 1 6 1 3 1 2 1 4 6 5 1 5 2 3 1 6 5 4 1 7 5 8 1 8 3 4 1 9 2 9 1 10 2 10 1 11 3 11 1 12 3 12 1 13 4 13 1 14 4 14 1 15 5 15 1 16 6 16 1 17 7 17 1 18 8 18 1 @MOLECULE FDBF01598 17 17 0 0 0 SMALL GASTEIGER @ATOM 1 O -1.2620 0.1370 2.1880 O.3 1 UNK -0.3772 2 C -0.8690 0.7840 0.9760 C.3 1 UNK 0.0479 3 C1 -2.0800 1.0590 0.0780 C.3 1 UNK -0.0271 4 C2 -2.9390 -0.1940 -0.1390 C.3 1 UNK -0.0226 5 C3 -3.2080 -0.9320 1.1740 C.3 1 UNK 0.0786 6 C4 -1.9290 -1.1090 1.9860 C.3 1 UNK 0.0736 7 O1 -4.1390 -0.1990 1.9670 O.3 1 UNK -0.3895 8 H -0.1810 0.1545 0.4513 H 1 UNK 0.0560 9 H1 -0.4109 1.7188 1.2235 H 1 UNK 0.0560 10 H2 -1.7321 1.4068 -0.8722 H 1 UNK 0.0288 11 H3 -2.6882 1.7934 0.5635 H 1 UNK 0.0288 12 H4 -2.4271 -0.8533 -0.8085 H 1 UNK 0.0291 13 H5 -3.8793 0.1135 -0.5467 H 1 UNK 0.0291 14 H6 -3.6029 -1.8941 0.9222 H 1 UNK 0.0616 15 H7 -2.1769 -1.5293 2.9383 H 1 UNK 0.0585 16 H8 -1.2732 -1.7572 1.4432 H 1 UNK 0.0585 17 H9 -3.7649 0.6689 2.1854 H 1 UNK 0.2099 @BOND 1 1 2 1 2 1 6 1 3 2 3 1 4 3 4 1 5 4 5 1 6 5 7 1 7 5 6 1 8 2 8 1 9 2 9 1 10 3 10 1 11 3 11 1 12 4 12 1 13 4 13 1 14 5 14 1 15 6 15 1 16 6 16 1 17 7 17 1 @MOLECULE FDBF01599 17 17 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.3520 -0.6680 -2.2710 O.3 1 UNK -0.3515 2 C 0.8780 0.6340 -1.9250 C.3 1 UNK 0.0506 3 C1 1.0150 0.8980 -0.4290 C.3 1 UNK -0.0292 4 C2 2.4460 0.6500 0.0540 C.3 1 UNK -0.0464 5 C3 2.9990 -0.6840 -0.4650 C.3 1 UNK -0.0017 6 C4 2.7320 -0.8810 -1.9600 C.3 1 UNK 0.1561 7 O1 3.5920 -0.0410 -2.7230 O.3 1 UNK -0.3670 8 H -0.1532 0.7131 -2.1993 H 1 UNK 0.0561 9 H1 1.4675 1.3568 -2.4494 H 1 UNK 0.0561 10 H2 0.3511 0.2477 0.1013 H 1 UNK 0.0287 11 H3 0.7707 1.9233 -0.2446 H 1 UNK 0.0287 12 H4 2.4528 0.6351 1.1239 H 1 UNK 0.0268 13 H5 3.0656 1.4365 -0.3234 H 1 UNK 0.0268 14 H6 2.5352 -1.4825 0.0756 H 1 UNK 0.0314 15 H7 4.0591 -0.6779 -0.3196 H 1 UNK 0.0314 16 H8 2.9499 -1.8956 -2.2208 H 1 UNK 0.0907 17 H9 3.4143 0.8873 -2.5048 H 1 UNK 0.2125 @BOND 1 1 2 1 2 1 6 1 3 2 3 1 4 3 4 1 5 4 5 1 6 5 6 1 7 6 7 1 8 2 8 1 9 2 9 1 10 3 10 1 11 3 11 1 12 4 12 1 13 4 13 1 14 5 14 1 15 5 15 1 16 6 16 1 17 7 17 1 @MOLECULE FDBF01600 23 24 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.3530 0.8180 0.4700 C.3 1 UNK -0.0362 2 O 2.3930 2.4110 1.1940 O.3 1 UNK -0.4563 3 C1 1.9370 2.9220 -0.0840 C.3 1 UNK 0.1190 4 C2 0.5360 2.4650 -0.1310 C.ar 1 UNK 0.0101 5 C3 0.2360 1.7620 1.0180 C.ar 1 UNK 0.1071 6 C4 -1.0100 1.2120 1.2530 C.ar 1 UNK 0.1341 7 C5 -1.9740 1.3950 0.2690 C.ar 1 UNK -0.0079 8 C6 -1.6930 2.1040 -0.9040 C.ar 1 UNK -0.0521 9 C7 -0.4220 2.6480 -1.1110 C.ar 1 UNK -0.0428 10 C8 1.4160 1.7240 1.8670 C.2 1 UNK 0.3435 11 O1 1.5210 1.1940 2.9550 O.2 1 UNK -0.2448 12 O2 -1.2780 0.5250 2.3930 O.3 1 UNK -0.5057 13 C9 -0.1020 3.4090 -2.3520 C.3 1 UNK -0.0393 14 H -3.9639 1.0505 -0.3771 H 1 UNK 0.0279 15 H1 -3.7905 1.2383 1.3514 H 1 UNK 0.0279 16 H2 -3.2829 -0.2442 0.5784 H 1 UNK 0.0279 17 H3 1.9964 3.9899 -0.1166 H 1 UNK 0.0749 18 H4 2.5236 2.5827 -0.9121 H 1 UNK 0.0749 19 H5 -2.4269 2.2258 -1.6192 H 1 UNK 0.0624 20 H6 -2.1302 0.1607 2.5311 H 1 UNK 0.2922 21 H7 -0.9655 3.4417 -2.9830 H 1 UNK 0.0278 22 H8 0.7001 2.9258 -2.8698 H 1 UNK 0.0278 23 H9 0.1892 4.4058 -2.0941 H 1 UNK 0.0278 @BOND 1 13 9 1 2 9 8 ar 3 9 4 ar 4 8 7 ar 5 4 3 1 6 4 5 ar 7 3 2 1 8 7 1 1 9 7 6 ar 10 5 6 ar 11 5 10 1 12 2 10 1 13 6 12 1 14 10 11 2 15 1 14 1 16 1 15 1 17 1 16 1 18 3 17 1 19 3 18 1 20 8 19 1 21 12 20 1 22 13 21 1 23 13 22 1 24 13 23 1 @MOLECULE FDBF01601 15 14 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.4640 -0.5790 -0.0710 C.2 1 UNK -0.0997 2 C1 -3.7580 -1.7100 0.6010 C.2 1 UNK -0.0800 3 C2 -4.0450 -1.7850 2.0750 C.3 1 UNK -0.0440 4 C3 -3.8190 -3.0340 -0.1390 C.3 1 UNK -0.0351 5 C4 -2.4970 -3.8000 -0.1250 C.3 1 UNK -0.0616 6 H -3.2794 -0.6149 -1.0857 H 1 UNK 0.0534 7 H1 -3.4235 0.3227 0.4293 H 1 UNK 0.0534 8 H2 -4.2470 -2.7997 2.3479 H 1 UNK 0.0274 9 H3 -4.8958 -1.1779 2.3040 H 1 UNK 0.0274 10 H4 -3.1964 -1.4307 2.6221 H 1 UNK 0.0274 11 H5 -4.5691 -3.6441 0.3192 H 1 UNK 0.0307 12 H6 -4.0449 -2.8136 -1.1614 H 1 UNK 0.0307 13 H7 -2.2347 -4.0403 0.8841 H 1 UNK 0.0233 14 H8 -1.7291 -3.1940 -0.5585 H 1 UNK 0.0233 15 H9 -2.6015 -4.7021 -0.6908 H 1 UNK 0.0233 @BOND 1 4 5 1 2 4 2 1 3 1 2 2 4 2 3 1 5 1 6 1 6 1 7 1 7 3 8 1 8 3 9 1 9 3 10 1 10 4 11 1 11 4 12 1 12 5 13 1 13 5 14 1 14 5 15 1 @MOLECULE FDBF01602 18 17 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.3530 0.8180 0.4700 C.3 1 UNK -0.0466 2 C1 -3.4640 -0.5790 -0.0710 C.2 1 UNK -0.0881 3 C2 -3.7580 -1.7100 0.6010 C.2 1 UNK -0.0770 4 C3 -4.0450 -1.7850 2.0750 C.3 1 UNK -0.0438 5 C4 -3.8190 -3.0340 -0.1390 C.3 1 UNK -0.0349 6 C5 -2.4970 -3.8000 -0.1250 C.3 1 UNK -0.0616 7 H -3.1055 1.4898 -0.3252 H 1 UNK 0.0272 8 H1 -2.5872 0.8516 1.2166 H 1 UNK 0.0272 9 H2 -4.2872 1.1077 0.9040 H 1 UNK 0.0272 10 H3 -3.2940 -0.6862 -1.0832 H 1 UNK 0.0569 11 H4 -4.2470 -2.7997 2.3479 H 1 UNK 0.0274 12 H5 -4.8958 -1.1779 2.3040 H 1 UNK 0.0274 13 H6 -3.1964 -1.4307 2.6221 H 1 UNK 0.0274 14 H7 -4.5691 -3.6441 0.3192 H 1 UNK 0.0307 15 H8 -4.0449 -2.8136 -1.1614 H 1 UNK 0.0307 16 H9 -2.2347 -4.0403 0.8841 H 1 UNK 0.0233 17 H10 -1.7291 -3.1940 -0.5585 H 1 UNK 0.0233 18 H11 -2.6015 -4.7021 -0.6908 H 1 UNK 0.0233 @BOND 1 5 6 1 2 5 3 1 3 2 1 1 4 2 3 2 5 3 4 1 6 1 7 1 7 1 8 1 8 1 9 1 9 2 10 1 10 4 11 1 11 4 12 1 12 4 13 1 13 5 14 1 14 5 15 1 15 6 16 1 16 6 17 1 17 6 18 1 @MOLECULE FDBF01603 20 21 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.3930 2.4110 1.1940 O.3 1 UNK -0.4563 2 C 1.9370 2.9220 -0.0840 C.3 1 UNK 0.1190 3 C1 0.5360 2.4650 -0.1310 C.ar 1 UNK 0.0101 4 C2 0.2360 1.7620 1.0180 C.ar 1 UNK 0.1069 5 C3 -1.0100 1.2120 1.2530 C.ar 1 UNK 0.1312 6 C4 -1.9740 1.3950 0.2690 C.ar 1 UNK -0.0191 7 C5 -1.6930 2.1040 -0.9040 C.ar 1 UNK -0.0550 8 C6 -0.4220 2.6480 -1.1110 C.ar 1 UNK -0.0430 9 C7 1.4160 1.7240 1.8670 C.2 1 UNK 0.3434 10 O1 1.5210 1.1940 2.9550 O.2 1 UNK -0.2448 11 O2 -1.2780 0.5250 2.3930 O.3 1 UNK -0.5059 12 C8 -0.1020 3.4090 -2.3520 C.3 1 UNK -0.0393 13 H 2.5056 2.5084 -0.8906 H 1 UNK 0.0749 14 H1 2.0425 3.9824 -0.1808 H 1 UNK 0.0749 15 H2 -2.9173 0.9995 0.4064 H 1 UNK 0.0654 16 H3 -2.4269 2.2258 -1.6192 H 1 UNK 0.0621 17 H4 -0.6108 0.4152 3.0417 H 1 UNK 0.2922 18 H5 0.9153 3.7385 -2.3160 H 1 UNK 0.0278 19 H6 -0.7494 4.2576 -2.4269 H 1 UNK 0.0278 20 H7 -0.2423 2.7771 -3.2040 H 1 UNK 0.0278 @BOND 1 1 2 1 2 1 9 1 3 2 3 1 4 3 4 ar 5 3 8 ar 6 4 5 ar 7 4 9 1 8 5 11 1 9 5 6 ar 10 6 7 ar 11 7 8 ar 12 8 12 1 13 9 10 2 14 2 13 1 15 2 14 1 16 6 15 1 17 7 16 1 18 11 17 1 19 12 18 1 20 12 19 1 21 12 20 1 @MOLECULE FDBF01604 23 24 0 0 0 SMALL GASTEIGER @ATOM 1 Cl -1.7900 4.6540 -1.0310 Cl 1 UNK -0.0835 2 C -0.9310 3.3110 -0.3840 C.ar 1 UNK 0.0417 3 C1 -1.6090 2.1470 -0.0360 C.ar 1 UNK -0.0330 4 C2 -0.9170 1.0510 0.5090 C.ar 1 UNK 0.0154 5 C3 0.4690 1.1310 0.7580 C.ar 1 UNK 0.0446 6 N 1.2200 0.0700 1.3720 N.am 1 UNK -0.2723 7 C4 0.6920 -0.8130 2.3210 C.2 1 UNK 0.2410 8 O 1.3000 -1.7820 2.7830 O.2 1 UNK -0.2732 9 C5 -0.6900 -0.4950 2.8320 C.3 1 UNK 0.1163 10 N1 -1.6190 -0.9190 1.8050 N.2 1 UNK -0.2816 11 C6 -1.7040 -0.1980 0.7390 C.2 1 UNK 0.0316 12 C7 1.1330 2.3110 0.3660 C.ar 1 UNK -0.0383 13 C8 0.4420 3.3880 -0.1940 C.ar 1 UNK -0.0416 14 C9 2.6370 -0.0560 1.0310 C.3 1 UNK 0.0084 15 H -2.6293 2.0874 -0.1792 H 1 UNK 0.0639 16 H1 -0.8783 -1.0256 3.7419 H 1 UNK 0.0604 17 H2 -0.7939 0.5497 3.0387 H 1 UNK 0.0604 18 H3 -2.3559 -0.5026 -0.0008 H 1 UNK 0.0832 19 H4 2.1544 2.3809 0.4959 H 1 UNK 0.0637 20 H5 0.9529 4.2422 -0.4669 H 1 UNK 0.0633 21 H6 2.8943 0.6801 0.2983 H 1 UNK 0.0433 22 H7 2.8233 -1.0328 0.6360 H 1 UNK 0.0433 23 H8 3.2298 0.0926 1.9093 H 1 UNK 0.0433 @BOND 1 1 2 1 2 2 13 ar 3 2 3 ar 4 13 12 ar 5 3 4 ar 6 12 5 ar 7 4 11 1 8 4 5 ar 9 11 10 2 10 5 6 1 11 14 6 1 12 6 7 am 13 10 9 1 14 7 8 2 15 7 9 1 16 3 15 1 17 9 16 1 18 9 17 1 19 11 18 1 20 12 19 1 21 13 20 1 22 14 21 1 23 14 22 1 24 14 23 1 @MOLECULE FDBF01605 26 27 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.8230 -0.7960 -0.2850 C.3 1 UNK -0.0489 2 Cl -1.7900 4.6540 -1.0310 Cl 1 UNK -0.0835 3 C1 -0.9310 3.3110 -0.3840 C.ar 1 UNK 0.0417 4 C2 -1.6090 2.1470 -0.0360 C.ar 1 UNK -0.0330 5 C3 -0.9170 1.0510 0.5090 C.ar 1 UNK 0.0154 6 C4 0.4690 1.1310 0.7580 C.ar 1 UNK 0.0449 7 N 1.2200 0.0700 1.3720 N.am 1 UNK -0.2695 8 C5 0.6920 -0.8130 2.3210 C.2 1 UNK 0.2412 9 O 1.3000 -1.7820 2.7830 O.2 1 UNK -0.2732 10 C6 -0.6900 -0.4950 2.8320 C.3 1 UNK 0.1163 11 N1 -1.6190 -0.9190 1.8050 N.2 1 UNK -0.2816 12 C7 -1.7040 -0.1980 0.7390 C.2 1 UNK 0.0316 13 C8 1.1330 2.3110 0.3660 C.ar 1 UNK -0.0383 14 C9 0.4420 3.3880 -0.1940 C.ar 1 UNK -0.0416 15 C10 2.6370 -0.0560 1.0310 C.3 1 UNK 0.0170 16 H 3.8670 -0.8721 -0.5069 H 1 UNK 0.0245 17 H1 2.3300 -0.2595 -1.0686 H 1 UNK 0.0245 18 H2 2.4029 -1.7768 -0.2051 H 1 UNK 0.0245 19 H3 -2.6293 2.0874 -0.1792 H 1 UNK 0.0639 20 H4 -0.8783 -1.0256 3.7419 H 1 UNK 0.0604 21 H5 -0.7939 0.5497 3.0387 H 1 UNK 0.0604 22 H6 -2.3559 -0.5026 -0.0008 H 1 UNK 0.0832 23 H7 2.1544 2.3809 0.4959 H 1 UNK 0.0637 24 H8 0.9529 4.2422 -0.4669 H 1 UNK 0.0633 25 H9 3.0634 0.9216 0.9449 H 1 UNK 0.0466 26 H10 3.1231 -0.6132 1.8044 H 1 UNK 0.0466 @BOND 1 2 3 1 2 3 14 ar 3 3 4 ar 4 1 15 1 5 14 13 ar 6 4 5 ar 7 13 6 ar 8 5 12 1 9 5 6 ar 10 12 11 2 11 6 7 1 12 15 7 1 13 7 8 am 14 11 10 1 15 8 9 2 16 8 10 1 17 1 16 1 18 1 17 1 19 1 18 1 20 4 19 1 21 10 20 1 22 10 21 1 23 12 22 1 24 13 23 1 25 14 24 1 26 15 25 1 27 15 26 1 @MOLECULE FDBF01607 20 21 0 0 0 SMALL GASTEIGER @ATOM 1 Cl -1.7900 4.6540 -1.0310 Cl 1 UNK -0.0835 2 C -0.9310 3.3110 -0.3840 C.ar 1 UNK 0.0417 3 C1 -1.6090 2.1470 -0.0360 C.ar 1 UNK -0.0330 4 C2 -0.9170 1.0510 0.5090 C.ar 1 UNK 0.0152 5 C3 0.4690 1.1310 0.7580 C.ar 1 UNK 0.0421 6 N 1.2200 0.0700 1.3720 N.am 1 UNK -0.2834 7 C4 0.6920 -0.8130 2.3210 C.2 1 UNK 0.2386 8 O 1.3000 -1.7820 2.7830 O.2 1 UNK -0.2734 9 C5 -0.6900 -0.4950 2.8320 C.3 1 UNK 0.1161 10 N1 -1.6190 -0.9190 1.8050 N.2 1 UNK -0.2816 11 C6 -1.7040 -0.1980 0.7390 C.2 1 UNK 0.0316 12 C7 1.1330 2.3110 0.3660 C.ar 1 UNK -0.0385 13 C8 0.4420 3.3880 -0.1940 C.ar 1 UNK -0.0416 14 H -2.6293 2.0874 -0.1792 H 1 UNK 0.0639 15 H1 2.1621 -0.0422 1.1092 H 1 UNK 0.1549 16 H2 -0.7865 0.5564 3.0057 H 1 UNK 0.0604 17 H3 -0.8836 -0.9955 3.7577 H 1 UNK 0.0604 18 H4 -2.3559 -0.5026 -0.0008 H 1 UNK 0.0832 19 H5 2.1544 2.3809 0.4959 H 1 UNK 0.0637 20 H6 0.9529 4.2422 -0.4669 H 1 UNK 0.0633 @BOND 1 1 2 1 2 2 3 ar 3 2 13 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 12 13 ar 15 3 14 1 16 6 15 1 17 9 16 1 18 9 17 1 19 11 18 1 20 12 19 1 21 13 20 1 @MOLECULE FDBF01608 31 32 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.6700 -3.8860 -1.0050 O.2 1 UNK -0.2756 2 C -0.4130 -2.9380 -0.2590 C.2 1 UNK 0.2161 3 N 0.8280 -2.2870 -0.2080 N.am 1 UNK -0.2886 4 C1 1.9610 -2.8700 -0.9300 C.3 1 UNK 0.0697 5 C2 2.8350 -1.8170 -1.6040 C.3 1 UNK -0.0034 6 C3 3.1590 -0.6570 -0.7040 C.ar 1 UNK -0.0406 7 C4 2.3220 -0.3400 0.3760 C.ar 1 UNK -0.0268 8 C5 1.0980 -1.1570 0.6970 C.3 1 UNK 0.0406 9 C6 2.6340 0.7620 1.1860 C.ar 1 UNK -0.0568 10 C7 3.7570 1.5450 0.9200 C.ar 1 UNK -0.0614 11 C8 4.5780 1.2370 -0.1610 C.ar 1 UNK -0.0615 12 C9 4.2780 0.1440 -0.9730 C.ar 1 UNK -0.0582 13 O1 3.7570 -4.3410 -0.5500 O.co2 1 UNK -0.5479 14 C10 2.7210 -3.7120 0.0560 C.2 1 UNK 0.0625 15 O2 2.4510 -3.8180 1.2430 O.co2 1 UNK -0.5479 16 C11 -1.4820 -2.4140 0.6690 C.3 1 UNK 0.0214 17 C12 -1.9470 -3.5180 1.5970 C.3 1 UNK -0.0570 18 H 1.6115 -3.4751 -1.7403 H 1 UNK 0.0565 19 H1 2.3192 -1.4465 -2.4651 H 1 UNK 0.0335 20 H2 3.7600 -2.2881 -1.8636 H 1 UNK 0.0335 21 H3 1.2144 -1.5486 1.6859 H 1 UNK 0.0514 22 H4 0.2670 -0.4918 0.5882 H 1 UNK 0.0514 23 H5 2.0264 0.9957 1.9868 H 1 UNK 0.0621 24 H6 3.9790 2.3518 1.5239 H 1 UNK 0.0618 25 H7 5.4078 1.8170 -0.3612 H 1 UNK 0.0618 26 H8 4.8843 -0.0772 -1.7783 H 1 UNK 0.0620 27 H9 -2.3118 -2.0629 0.0918 H 1 UNK 0.0356 28 H10 -1.0802 -1.6110 1.2509 H 1 UNK 0.0356 29 H11 -2.3498 -4.3235 1.0193 H 1 UNK 0.0234 30 H12 -2.7015 -3.1378 2.2536 H 1 UNK 0.0234 31 H13 -1.1180 -3.8722 2.1734 H 1 UNK 0.0234 @BOND 1 5 4 1 2 5 6 1 3 1 2 2 4 12 6 ar 5 12 11 ar 6 4 3 1 7 4 14 1 8 6 7 ar 9 13 14 ar 10 2 3 am 11 2 16 1 12 3 8 1 13 11 10 ar 14 14 15 ar 15 7 8 1 16 7 9 ar 17 16 17 1 18 10 9 ar 19 4 18 1 20 5 19 1 21 5 20 1 22 8 21 1 23 8 22 1 24 9 23 1 25 10 24 1 26 11 25 1 27 12 26 1 28 16 27 1 29 16 28 1 30 17 29 1 31 17 30 1 32 17 31 1 @MOLECULE FDBF01609 25 26 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 0.2033 3 N 0.8280 -2.2870 -0.2080 N.am 1 UNK -0.2912 4 C1 1.9610 -2.8700 -0.9300 C.3 1 UNK 0.0695 5 C2 2.8350 -1.8170 -1.6040 C.3 1 UNK -0.0034 6 C3 3.1590 -0.6570 -0.7040 C.ar 1 UNK -0.0406 7 C4 2.3220 -0.3400 0.3760 C.ar 1 UNK -0.0269 8 C5 1.0980 -1.1570 0.6970 C.3 1 UNK 0.0404 9 C6 2.6340 0.7620 1.1860 C.ar 1 UNK -0.0568 10 C7 3.7570 1.5450 0.9200 C.ar 1 UNK -0.0614 11 C8 4.5780 1.2370 -0.1610 C.ar 1 UNK -0.0615 12 C9 4.2780 0.1440 -0.9730 C.ar 1 UNK -0.0582 13 O1 3.7570 -4.3410 -0.5500 O.co2 1 UNK -0.5479 14 C10 2.7210 -3.7120 0.0560 C.2 1 UNK 0.0625 15 O2 2.4510 -3.8180 1.2430 O.co2 1 UNK -0.5479 16 H -1.1601 -2.6019 0.3687 H 1 UNK 0.1254 17 H1 1.6115 -3.4751 -1.7403 H 1 UNK 0.0565 18 H2 2.3192 -1.4465 -2.4651 H 1 UNK 0.0335 19 H3 3.7600 -2.2881 -1.8636 H 1 UNK 0.0335 20 H4 1.2144 -1.5486 1.6859 H 1 UNK 0.0514 21 H5 0.2670 -0.4918 0.5882 H 1 UNK 0.0514 22 H6 2.0264 0.9957 1.9868 H 1 UNK 0.0621 23 H7 3.9790 2.3518 1.5239 H 1 UNK 0.0618 24 H8 5.4078 1.8170 -0.3612 H 1 UNK 0.0618 25 H9 4.8843 -0.0772 -1.7783 H 1 UNK 0.0620 @BOND 1 1 2 2 2 2 3 am 3 3 4 1 4 3 8 1 5 4 5 1 6 4 14 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 15 13 14 ar 16 14 15 ar 17 2 16 1 18 4 17 1 19 5 18 1 20 5 19 1 21 8 20 1 22 8 21 1 23 9 22 1 24 10 23 1 25 11 24 1 26 12 25 1 @MOLECULE FDBF01610 15 15 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.6260 0.2020 -0.1790 C.ar 1 UNK 0.0280 2 C1 -2.2540 -1.0310 -0.1730 C.ar 1 UNK 0.0005 3 C2 -3.6100 -1.1010 0.1470 C.ar 1 UNK 0.1186 4 C3 -4.3140 0.0630 0.4560 C.ar 1 UNK -0.0201 5 C4 -3.6630 1.2960 0.4450 C.ar 1 UNK -0.0566 6 C5 -2.3070 1.3660 0.1250 C.ar 1 UNK -0.0408 7 O -4.2450 -2.3040 0.1580 O.3 1 UNK -0.5067 8 N -0.2320 0.2730 -0.5070 N.pl3 1 UNK -0.3579 9 H -1.7261 -1.8876 -0.4023 H 1 UNK 0.0672 10 H1 -5.3171 0.0115 0.6929 H 1 UNK 0.0654 11 H2 -4.1843 2.1568 0.6736 H 1 UNK 0.0619 12 H3 -1.8185 2.2750 0.1153 H 1 UNK 0.0636 13 H4 -3.7716 -3.0855 -0.0496 H 1 UNK 0.2921 14 H5 0.2648 -0.5484 -0.7254 H 1 UNK 0.1423 15 H6 0.2284 1.1432 -0.5138 H 1 UNK 0.1423 @BOND 1 8 1 1 2 1 2 ar 3 1 6 ar 4 2 3 ar 5 6 5 ar 6 3 7 1 7 3 4 ar 8 5 4 ar 9 2 9 1 10 4 10 1 11 5 11 1 12 6 12 1 13 7 13 1 14 8 14 1 15 8 15 1 @MOLECULE FDBF01611 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.2260 1.3340 -1.3590 C.3 1 UNK -0.0065 2 N 2.4250 2.0520 -0.4440 N.ar 1 UNK -0.3485 3 C1 1.0790 2.2400 -0.5340 C.ar 1 UNK 0.1039 4 N1 0.5800 3.2610 0.1160 N.ar 1 UNK -0.2411 5 C2 1.7680 3.8730 0.7870 C.ar 1 UNK 0.0455 6 C3 3.0110 3.0740 0.3700 C.ar 1 UNK 0.0213 7 H 0.8357 0.5724 -1.7984 H 1 UNK 0.0307 8 H1 -0.2509 1.8993 -2.1322 H 1 UNK 0.0307 9 H2 -0.5181 0.8810 -0.7377 H 1 UNK 0.0307 10 H3 2.9224 1.3202 -0.8756 H 1 UNK 0.1665 11 H4 1.7547 4.6887 1.4190 H 1 UNK 0.0845 12 H5 4.0020 3.2312 0.6114 H 1 UNK 0.0823 @BOND 1 1 3 1 2 3 2 ar 3 3 4 ar 4 2 6 ar 5 4 5 ar 6 6 5 ar 7 1 7 1 8 1 8 1 9 1 9 1 10 2 10 1 11 5 11 1 12 6 12 1 @MOLECULE FDBF01612 18 18 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.6260 0.2020 -0.1790 C.ar 1 UNK 0.0303 2 C1 -2.2540 -1.0310 -0.1730 C.ar 1 UNK 0.0007 3 C2 -3.6100 -1.1010 0.1470 C.ar 1 UNK 0.1186 4 C3 -4.3140 0.0630 0.4560 C.ar 1 UNK -0.0201 5 C4 -3.6630 1.2960 0.4450 C.ar 1 UNK -0.0566 6 C5 -2.3070 1.3660 0.1250 C.ar 1 UNK -0.0406 7 O -4.2450 -2.3040 0.1580 O.3 1 UNK -0.5067 8 C6 0.2260 1.3340 -1.3590 C.3 1 UNK -0.0024 9 N -0.2320 0.2730 -0.5070 N.pl3 1 UNK -0.3468 10 H -1.7261 -1.8876 -0.4023 H 1 UNK 0.0672 11 H1 -5.3171 0.0115 0.6929 H 1 UNK 0.0654 12 H2 -4.1843 2.1568 0.6736 H 1 UNK 0.0619 13 H3 -1.8185 2.2750 0.1153 H 1 UNK 0.0636 14 H4 -3.7716 -3.0855 -0.0496 H 1 UNK 0.2921 15 H5 1.2822 1.2440 -1.5044 H 1 UNK 0.0425 16 H6 0.0078 2.2770 -0.9029 H 1 UNK 0.0425 17 H7 -0.2708 1.2717 -2.3046 H 1 UNK 0.0425 18 H8 0.4001 -0.3942 -0.1541 H 1 UNK 0.1457 @BOND 1 8 9 1 2 9 1 1 3 1 2 ar 4 1 6 ar 5 2 3 ar 6 6 5 ar 7 3 7 1 8 3 4 ar 9 5 4 ar 10 2 10 1 11 4 11 1 12 5 12 1 13 6 13 1 14 7 14 1 15 8 15 1 16 8 16 1 17 8 17 1 18 9 18 1 @MOLECULE FDBF01614 28 29 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.6260 0.2020 -0.1790 C.ar 1 UNK 0.0348 2 C1 -2.2540 -1.0310 -0.1730 C.ar 1 UNK 0.0010 3 C2 -3.6100 -1.1010 0.1470 C.ar 1 UNK 0.1186 4 C3 -4.3140 0.0630 0.4560 C.ar 1 UNK -0.0201 5 C4 -3.6630 1.2960 0.4450 C.ar 1 UNK -0.0566 6 C5 -2.3070 1.3660 0.1250 C.ar 1 UNK -0.0403 7 O -4.2450 -2.3040 0.1580 O.3 1 UNK -0.5067 8 C6 0.7080 -0.7760 -0.2440 C.ar 1 UNK 0.0313 9 C7 0.9200 -1.7500 -1.2040 C.ar 1 UNK -0.0403 10 C8 1.8350 -2.7710 -0.9480 C.ar 1 UNK -0.0571 11 C9 2.5230 -2.8030 0.2650 C.ar 1 UNK -0.0503 12 C10 2.2960 -1.8130 1.2220 C.ar 1 UNK -0.0571 13 C11 1.3810 -0.7920 0.9650 C.ar 1 UNK -0.0403 14 C12 3.5010 -3.8950 0.5390 C.3 1 UNK -0.0397 15 N -0.2320 0.2730 -0.5070 N.pl3 1 UNK -0.3144 16 H -1.7261 -1.8876 -0.4023 H 1 UNK 0.0673 17 H1 -5.3171 0.0115 0.6929 H 1 UNK 0.0654 18 H2 -4.1843 2.1568 0.6736 H 1 UNK 0.0619 19 H3 -1.8185 2.2750 0.1153 H 1 UNK 0.0636 20 H4 -3.7716 -3.0855 -0.0496 H 1 UNK 0.2921 21 H5 0.4070 -1.7212 -2.0990 H 1 UNK 0.0636 22 H6 2.0030 -3.5028 -1.6560 H 1 UNK 0.0621 23 H7 2.8049 -1.8363 2.1195 H 1 UNK 0.0621 24 H8 1.2079 -0.0570 1.6684 H 1 UNK 0.0636 25 H9 3.5423 -4.5560 -0.3014 H 1 UNK 0.0278 26 H10 3.1931 -4.4401 1.4067 H 1 UNK 0.0278 27 H11 4.4693 -3.4724 0.7083 H 1 UNK 0.0278 28 H12 0.0997 1.0929 -0.9395 H 1 UNK 0.1522 @BOND 1 9 10 ar 2 9 8 ar 3 10 11 ar 4 15 8 1 5 15 1 1 6 8 13 ar 7 1 2 ar 8 1 6 ar 9 2 3 ar 10 6 5 ar 11 3 7 1 12 3 4 ar 13 11 14 1 14 11 12 ar 15 5 4 ar 16 13 12 ar 17 2 16 1 18 4 17 1 19 5 18 1 20 6 19 1 21 7 20 1 22 9 21 1 23 10 22 1 24 12 23 1 25 13 24 1 26 14 25 1 27 14 26 1 28 14 27 1 29 15 28 1 @MOLECULE FDBF01615 31 32 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.6260 0.2020 -0.1790 C.ar 1 UNK 0.0372 2 C1 -2.2540 -1.0310 -0.1730 C.ar 1 UNK 0.0012 3 C2 -3.6100 -1.1010 0.1470 C.ar 1 UNK 0.1186 4 C3 -4.3140 0.0630 0.4560 C.ar 1 UNK -0.0201 5 C4 -3.6630 1.2960 0.4450 C.ar 1 UNK -0.0566 6 C5 -2.3070 1.3660 0.1250 C.ar 1 UNK -0.0401 7 O -4.2450 -2.3040 0.1580 O.3 1 UNK -0.5067 8 C6 0.7080 -0.7760 -0.2440 C.ar 1 UNK 0.0337 9 C7 0.9200 -1.7500 -1.2040 C.ar 1 UNK -0.0401 10 C8 1.8350 -2.7710 -0.9480 C.ar 1 UNK -0.0571 11 C9 2.5230 -2.8030 0.2650 C.ar 1 UNK -0.0503 12 C10 2.2960 -1.8130 1.2220 C.ar 1 UNK -0.0571 13 C11 1.3810 -0.7920 0.9650 C.ar 1 UNK -0.0401 14 C12 3.5010 -3.8950 0.5390 C.3 1 UNK -0.0397 15 C13 0.2260 1.3340 -1.3590 C.3 1 UNK 0.0058 16 N -0.2320 0.2730 -0.5070 N.pl3 1 UNK -0.3031 17 H -1.7261 -1.8876 -0.4023 H 1 UNK 0.0673 18 H1 -5.3171 0.0115 0.6929 H 1 UNK 0.0654 19 H2 -4.1843 2.1568 0.6736 H 1 UNK 0.0619 20 H3 -1.8185 2.2750 0.1153 H 1 UNK 0.0636 21 H4 -3.7716 -3.0855 -0.0496 H 1 UNK 0.2921 22 H5 0.4070 -1.7212 -2.0990 H 1 UNK 0.0636 23 H6 2.0030 -3.5028 -1.6560 H 1 UNK 0.0621 24 H7 2.8049 -1.8363 2.1195 H 1 UNK 0.0621 25 H8 1.2079 -0.0570 1.6684 H 1 UNK 0.0636 26 H9 3.5423 -4.5560 -0.3014 H 1 UNK 0.0278 27 H10 3.1931 -4.4401 1.4067 H 1 UNK 0.0278 28 H11 4.4693 -3.4724 0.7083 H 1 UNK 0.0278 29 H12 1.2822 1.2440 -1.5044 H 1 UNK 0.0432 30 H13 0.0078 2.2770 -0.9029 H 1 UNK 0.0432 31 H14 -0.2708 1.2717 -2.3046 H 1 UNK 0.0432 @BOND 1 15 16 1 2 9 10 ar 3 9 8 ar 4 10 11 ar 5 16 8 1 6 16 1 1 7 8 13 ar 8 1 2 ar 9 1 6 ar 10 2 3 ar 11 6 5 ar 12 3 7 1 13 3 4 ar 14 11 14 1 15 11 12 ar 16 5 4 ar 17 13 12 ar 18 2 17 1 19 4 18 1 20 5 19 1 21 6 20 1 22 7 21 1 23 9 22 1 24 10 23 1 25 12 24 1 26 13 25 1 27 14 26 1 28 14 27 1 29 14 28 1 30 15 29 1 31 15 30 1 32 15 31 1 @MOLECULE FDBF01616 27 28 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.7080 -0.7760 -0.2440 C.ar 1 UNK 0.0275 2 C1 0.9200 -1.7500 -1.2040 C.ar 1 UNK -0.0406 3 C2 1.8350 -2.7710 -0.9480 C.ar 1 UNK -0.0571 4 C3 2.5230 -2.8030 0.2650 C.ar 1 UNK -0.0503 5 C4 2.2960 -1.8130 1.2220 C.ar 1 UNK -0.0571 6 C5 1.3810 -0.7920 0.9650 C.ar 1 UNK -0.0406 7 C6 3.5010 -3.8950 0.5390 C.3 1 UNK -0.0397 8 C7 0.2260 1.3340 -1.3590 C.3 1 UNK 0.0672 9 N 2.4250 2.0520 -0.4440 N.ar 1 UNK -0.3470 10 C8 1.0790 2.2400 -0.5340 C.ar 1 UNK 0.1242 11 N1 0.5800 3.2610 0.1160 N.ar 1 UNK -0.2392 12 C9 1.7680 3.8730 0.7870 C.ar 1 UNK 0.0456 13 C10 3.0110 3.0740 0.3700 C.ar 1 UNK 0.0213 14 N2 -0.2320 0.2730 -0.5070 N.pl3 1 UNK -0.3367 15 H 0.4070 -1.7212 -2.0990 H 1 UNK 0.0636 16 H1 2.0030 -3.5028 -1.6560 H 1 UNK 0.0621 17 H2 2.8049 -1.8363 2.1195 H 1 UNK 0.0621 18 H3 1.2079 -0.0570 1.6684 H 1 UNK 0.0636 19 H4 3.5423 -4.5560 -0.3014 H 1 UNK 0.0278 20 H5 3.1931 -4.4401 1.4067 H 1 UNK 0.0278 21 H6 4.4693 -3.4724 0.7083 H 1 UNK 0.0278 22 H7 0.7984 0.9308 -2.1681 H 1 UNK 0.0541 23 H8 -0.6037 1.8704 -1.7698 H 1 UNK 0.0541 24 H9 2.9224 1.3202 -0.8756 H 1 UNK 0.1665 25 H10 1.7547 4.6887 1.4190 H 1 UNK 0.0845 26 H11 4.0020 3.2312 0.6114 H 1 UNK 0.0823 27 H12 -1.1396 0.2666 -0.1255 H 1 UNK 0.1465 @BOND 1 8 10 1 2 8 14 1 3 2 3 ar 4 2 1 ar 5 3 4 ar 6 10 9 ar 7 10 11 ar 8 14 1 1 9 9 13 ar 10 1 6 ar 11 11 12 ar 12 4 7 1 13 4 5 ar 14 13 12 ar 15 6 5 ar 16 2 15 1 17 3 16 1 18 5 17 1 19 6 18 1 20 7 19 1 21 7 20 1 22 7 21 1 23 8 22 1 24 8 23 1 25 9 24 1 26 12 25 1 27 13 26 1 28 14 27 1 @MOLECULE FDBF01618 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.3850 1.1700 0.1000 C.3 1 UNK -0.0064 2 O 4.2460 0.0890 -0.9670 O.2 1 UNK -0.4681 3 C1 3.8490 0.8230 0.0860 C.ar 1 UNK 0.1018 4 C2 4.8560 1.1110 0.9400 C.ar 1 UNK -0.0210 5 C3 6.0010 0.5010 0.3750 C.ar 1 UNK -0.0237 6 C4 5.5780 -0.1080 -0.7830 C.ar 1 UNK 0.0921 7 H 1.9113 0.7527 -0.7639 H 1 UNK 0.0308 8 H1 2.2705 2.2338 0.0907 H 1 UNK 0.0308 9 H2 1.9321 0.7703 0.9832 H 1 UNK 0.0308 10 H3 4.8017 1.6570 1.8140 H 1 UNK 0.0652 11 H4 6.9603 0.5111 0.7554 H 1 UNK 0.0649 12 H5 6.1873 -0.6406 -1.4234 H 1 UNK 0.1029 @BOND 1 2 6 ar 2 2 3 ar 3 6 5 ar 4 3 1 1 5 3 4 ar 6 5 4 ar 7 1 7 1 8 1 8 1 9 1 9 1 10 4 10 1 11 5 11 1 12 6 12 1 @MOLECULE FDBF01619 19 19 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.3850 1.1700 0.1000 C.3 1 UNK -0.0024 2 N 1.5600 0.0030 0.0910 N.pl3 1 UNK -0.3464 3 Cl -2.5980 2.9550 0.0280 Cl 1 UNK -0.0835 4 C1 -1.8700 1.3880 0.0410 C.ar 1 UNK 0.0428 5 C2 -2.6360 0.2220 0.0320 C.ar 1 UNK -0.0427 6 C3 -2.0090 -1.0240 0.0430 C.ar 1 UNK -0.0498 7 C4 -0.6170 -1.1040 0.0630 C.ar 1 UNK 0.0182 8 C5 0.1490 0.0620 0.0710 C.ar 1 UNK 0.0372 9 C6 -0.4780 1.3080 0.0600 C.ar 1 UNK -0.0219 10 O -0.7620 -3.3530 0.6950 O.co2 1 UNK -0.5446 11 C7 0.0080 -2.4210 0.0740 C.2 1 UNK 0.0734 12 O1 1.1080 -2.6920 -0.4140 O.co2 1 UNK -0.5446 13 H 3.4145 0.8789 0.1151 H 1 UNK 0.0425 14 H1 2.1668 1.7544 0.9694 H 1 UNK 0.0425 15 H2 2.1914 1.7505 -0.7778 H 1 UNK 0.0425 16 H3 1.9942 -0.8806 0.0991 H 1 UNK 0.1458 17 H4 -3.6662 0.2813 0.0172 H 1 UNK 0.0632 18 H5 -2.5754 -1.8867 0.0363 H 1 UNK 0.0625 19 H6 0.0884 2.1707 0.0659 H 1 UNK 0.0651 @BOND 1 12 11 ar 2 3 4 1 3 5 4 ar 4 5 6 ar 5 4 9 ar 6 6 7 ar 7 9 8 ar 8 7 8 ar 9 7 11 1 10 8 2 1 11 11 10 ar 12 2 1 1 13 1 13 1 14 1 14 1 15 1 15 1 16 2 16 1 17 5 17 1 18 6 18 1 19 9 19 1 @MOLECULE FDBF01620 15 15 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.3850 1.1700 0.1000 C.3 1 UNK 0.0238 2 O 4.2460 0.0890 -0.9670 O.2 1 UNK -0.4625 3 C1 3.8490 0.8230 0.0860 C.ar 1 UNK 0.1491 4 C2 4.8560 1.1110 0.9400 C.ar 1 UNK -0.0154 5 C3 6.0010 0.5010 0.3750 C.ar 1 UNK -0.0235 6 C4 5.5780 -0.1080 -0.7830 C.ar 1 UNK 0.0924 7 N 1.5600 0.0030 0.0910 N.4 1 UNK 0.2240 8 H 2.1608 1.7586 -0.7650 H 1 UNK 0.0896 9 H1 2.1817 1.7126 0.9995 H 1 UNK 0.0896 10 H2 4.8017 1.6570 1.8140 H 1 UNK 0.0654 11 H3 6.9603 0.5111 0.7554 H 1 UNK 0.0649 12 H4 6.1873 -0.6406 -1.4234 H 1 UNK 0.1029 13 H5 1.7367 -0.5318 -0.7594 H 1 UNK 0.1998 14 H6 0.5788 0.2800 0.1207 H 1 UNK 0.1998 15 H7 1.7757 -0.5722 0.9053 H 1 UNK 0.1998 @BOND 1 2 6 ar 2 2 3 ar 3 6 5 ar 4 3 1 1 5 3 4 ar 6 7 1 1 7 5 4 ar 8 1 8 1 9 1 9 1 10 4 10 1 11 5 11 1 12 6 12 1 13 7 13 1 14 7 14 1 15 7 15 1 @MOLECULE FDBF01621 14 14 0 0 0 SMALL GASTEIGER @ATOM 1 Cl -2.5980 2.9550 0.0280 Cl 1 UNK -0.0835 2 C -1.8700 1.3880 0.0410 C.ar 1 UNK 0.0410 3 C1 -2.6360 0.2220 0.0320 C.ar 1 UNK -0.0428 4 C2 -2.0090 -1.0240 0.0430 C.ar 1 UNK -0.0515 5 C3 -0.6170 -1.1040 0.0630 C.ar 1 UNK -0.0026 6 C4 0.1490 0.0620 0.0710 C.ar 1 UNK -0.0515 7 C5 -0.4780 1.3080 0.0600 C.ar 1 UNK -0.0428 8 O -0.7620 -3.3530 0.6950 O.co2 1 UNK -0.5446 9 C6 0.0080 -2.4210 0.0740 C.2 1 UNK 0.0717 10 O1 1.1080 -2.6920 -0.4140 O.co2 1 UNK -0.5446 11 H -3.6662 0.2813 0.0172 H 1 UNK 0.0632 12 H1 -2.5754 -1.8867 0.0363 H 1 UNK 0.0624 13 H2 1.1792 0.0027 0.0851 H 1 UNK 0.0624 14 H3 0.0884 2.1707 0.0659 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 6 ar 7 5 9 1 8 6 7 ar 9 8 9 ar 10 9 10 ar 11 3 11 1 12 4 12 1 13 6 13 1 14 7 14 1 @MOLECULE FDBF01623 17 17 0 0 0 SMALL GASTEIGER @ATOM 1 O -2.8610 1.1990 0.2470 O.3 1 UNK -0.4644 2 C -4.1060 1.2400 0.8050 C.2 1 UNK 0.3404 3 O1 -4.5290 2.1180 1.5410 O.2 1 UNK -0.2449 4 C1 -1.9980 2.2750 0.5600 C.3 1 UNK 0.0820 5 Br -4.4670 -3.3230 -1.9290 Br 1 UNK -0.0487 6 C2 -5.1430 -1.9840 -0.7910 C.ar 1 UNK 0.0367 7 C3 -4.3650 -0.8900 -0.4300 C.ar 1 UNK -0.0308 8 C4 -4.9090 0.0580 0.4020 C.ar 1 UNK 0.0781 9 C5 -6.1920 -0.0820 0.8610 C.ar 1 UNK 0.0416 10 N -6.9780 -1.1310 0.5320 N.ar 1 UNK -0.2614 11 C6 -6.4320 -2.0580 -0.2880 C.ar 1 UNK 0.0415 12 H -1.0582 2.1331 0.0685 H 1 UNK 0.0661 13 H1 -1.8448 2.3131 1.6183 H 1 UNK 0.0661 14 H2 -2.4381 3.1928 0.2300 H 1 UNK 0.0661 15 H3 -3.3990 -0.7921 -0.7797 H 1 UNK 0.0638 16 H4 -6.5750 0.6451 1.4851 H 1 UNK 0.0838 17 H5 -7.0106 -2.8697 -0.5552 H 1 UNK 0.0841 @BOND 1 5 6 1 2 6 7 ar 3 6 11 ar 4 7 8 ar 5 11 10 ar 6 1 4 1 7 1 2 1 8 8 2 1 9 8 9 ar 10 10 9 ar 11 2 3 2 12 4 12 1 13 4 13 1 14 4 14 1 15 7 15 1 16 9 16 1 17 11 17 1 @MOLECULE FDBF01624 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 Br -4.4670 -3.3230 -1.9290 Br 1 UNK -0.0487 2 C -5.1430 -1.9840 -0.7910 C.ar 1 UNK 0.0359 3 C1 -4.3650 -0.8900 -0.4300 C.ar 1 UNK -0.0449 4 C2 -4.9090 0.0580 0.4020 C.ar 1 UNK -0.0426 5 C3 -6.1920 -0.0820 0.8610 C.ar 1 UNK 0.0276 6 N -6.9780 -1.1310 0.5320 N.ar 1 UNK -0.2622 7 C4 -6.4320 -2.0580 -0.2880 C.ar 1 UNK 0.0415 8 H -3.3990 -0.7921 -0.7797 H 1 UNK 0.0629 9 H1 -4.3492 0.8785 0.6822 H 1 UNK 0.0633 10 H2 -6.5750 0.6451 1.4851 H 1 UNK 0.0829 11 H3 -7.0106 -2.8697 -0.5552 H 1 UNK 0.0841 @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 3 8 1 9 4 9 1 10 5 10 1 11 7 11 1 @MOLECULE FDBF01626 21 21 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.0920 -0.3000 1.2370 C.3 1 UNK 0.0032 2 O -3.4820 1.6250 -0.6990 O.3 1 UNK -0.4447 3 C1 -3.0850 0.9490 0.4200 C.2 1 UNK 0.4004 4 O1 -3.7720 0.8050 1.4260 O.2 1 UNK -0.2265 5 N -1.8100 0.4650 0.2370 N.am 1 UNK -0.2842 6 O2 -5.7790 1.4310 -2.6720 O.3 1 UNK -0.3760 7 C2 -5.7700 1.1980 -1.2530 C.3 1 UNK 0.0848 8 C3 -4.7900 2.1850 -0.6550 C.3 1 UNK 0.1299 9 C4 -4.8850 3.3500 -1.6090 C.3 1 UNK 0.0101 10 C5 -5.0820 2.6550 -2.9420 C.3 1 UNK 0.0513 11 H -0.1251 -0.5608 0.8602 H 1 UNK 0.0427 12 H1 -1.6385 -1.1914 1.4644 H 1 UNK 0.0427 13 H2 -0.9824 0.2874 2.1246 H 1 UNK 0.0427 14 H3 -1.3610 0.6483 -0.6198 H 1 UNK 0.1517 15 H4 -5.4566 0.1961 -1.0460 H 1 UNK 0.0597 16 H5 -6.7471 1.3261 -0.8362 H 1 UNK 0.0597 17 H6 -4.9906 2.4477 0.3627 H 1 UNK 0.0758 18 H7 -5.7177 3.9788 -1.3722 H 1 UNK 0.0324 19 H8 -4.0336 3.9976 -1.5832 H 1 UNK 0.0324 20 H9 -5.6610 3.2719 -3.5970 H 1 UNK 0.0561 21 H10 -4.1430 2.4651 -3.4185 H 1 UNK 0.0561 @BOND 1 10 6 1 2 10 9 1 3 6 7 1 4 9 8 1 5 7 8 1 6 2 8 1 7 2 3 1 8 5 3 am 9 5 1 1 10 3 4 2 11 1 11 1 12 1 12 1 13 1 13 1 14 5 14 1 15 7 15 1 16 7 16 1 17 8 17 1 18 9 18 1 19 9 19 1 20 10 20 1 21 10 21 1 @MOLECULE FDBF01627 14 13 0 0 0 SMALL GASTEIGER @ATOM 1 S 3.5560 -0.3650 1.3920 S.3 1 UNK -0.0212 2 O 2.7680 -1.4990 1.8370 O.3 1 UNK -0.2667 3 O1 4.6850 0.0760 2.1900 O.3 1 UNK -0.2667 4 C 1.1600 0.6860 0.5400 C.3 1 UNK 0.0080 5 C1 3.1080 2.1910 0.4770 C.3 1 UNK 0.0080 6 N 2.5090 0.9730 1.0820 N.3 1 UNK -0.1923 7 H 2.0557 -1.6675 1.2005 H 1 UNK 0.2433 8 H1 5.1054 0.8382 1.7620 H 1 UNK 0.2433 9 H2 0.6291 1.6044 0.3998 H 1 UNK 0.0408 10 H3 0.6240 0.0655 1.2275 H 1 UNK 0.0408 11 H4 1.2528 0.1808 -0.3987 H 1 UNK 0.0408 12 H5 2.3486 2.9327 0.3424 H 1 UNK 0.0408 13 H6 3.5374 1.9439 -0.4714 H 1 UNK 0.0408 14 H7 3.8693 2.5734 1.1244 H 1 UNK 0.0408 @BOND 1 5 6 1 2 4 6 1 3 6 1 1 4 1 2 1 5 1 3 1 6 2 7 1 7 3 8 1 8 4 9 1 9 4 10 1 10 4 11 1 11 5 12 1 12 5 13 1 13 5 14 1 @MOLECULE FDBF01628 20 19 0 0 0 SMALL GASTEIGER @ATOM 1 S 3.5560 -0.3650 1.3920 S.3 1 UNK -0.0235 2 O 2.7680 -1.4990 1.8370 O.3 1 UNK -0.2669 3 O1 4.6850 0.0760 2.1900 O.3 1 UNK -0.2669 4 C 3.1080 2.1910 0.4770 C.3 1 UNK 0.0191 5 C1 2.4030 3.4670 0.9520 C.3 1 UNK -0.0325 6 C2 2.9280 4.7130 0.2370 C.3 1 UNK -0.0615 7 C3 2.4810 3.6440 2.4690 C.3 1 UNK -0.0615 8 N 2.5090 0.9730 1.0820 N.3 1 UNK -0.1994 9 H 2.0557 -1.6675 1.2005 H 1 UNK 0.2432 10 H1 5.1054 0.8382 1.7620 H 1 UNK 0.2432 11 H2 4.1407 2.2427 0.7523 H 1 UNK 0.0444 12 H3 2.9965 2.1246 -0.5851 H 1 UNK 0.0444 13 H4 1.3717 3.3485 0.6927 H 1 UNK 0.0308 14 H5 3.9604 4.8551 0.4797 H 1 UNK 0.0233 15 H6 2.3667 5.5679 0.5516 H 1 UNK 0.0233 16 H7 2.8243 4.5877 -0.8206 H 1 UNK 0.0233 17 H8 3.5030 3.7655 2.7618 H 1 UNK 0.0233 18 H9 2.0723 2.7802 2.9504 H 1 UNK 0.0233 19 H10 1.9223 4.5102 2.7562 H 1 UNK 0.0233 20 H11 1.7769 0.6475 0.4508 H 1 UNK 0.1473 @BOND 1 6 5 1 2 4 5 1 3 4 8 1 4 5 7 1 5 8 1 1 6 1 2 1 7 1 3 1 8 2 9 1 9 3 10 1 10 4 11 1 11 4 12 1 12 5 13 1 13 6 14 1 14 6 15 1 15 6 16 1 16 7 17 1 17 7 18 1 18 7 19 1 19 8 20 1 @MOLECULE FDBF01629 24 24 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.0920 -0.3000 1.2370 C.3 1 UNK 0.0119 2 C1 -0.8090 -1.7080 0.6770 C.3 1 UNK -0.0494 3 O -5.7790 1.4310 -2.6720 O.3 1 UNK -0.3760 4 C2 -5.7700 1.1980 -1.2530 C.3 1 UNK 0.0848 5 C3 -4.7900 2.1850 -0.6550 C.3 1 UNK 0.1299 6 C4 -4.8850 3.3500 -1.6090 C.3 1 UNK 0.0101 7 C5 -5.0820 2.6550 -2.9420 C.3 1 UNK 0.0513 8 O1 -3.4820 1.6250 -0.6990 O.3 1 UNK -0.4447 9 C6 -3.0850 0.9490 0.4200 C.2 1 UNK 0.4006 10 O2 -3.7720 0.8050 1.4260 O.2 1 UNK -0.2265 11 N -1.8100 0.4650 0.2370 N.am 1 UNK -0.2814 12 H -1.6851 -0.3784 2.1241 H 1 UNK 0.0460 13 H1 -0.1703 0.1883 1.4756 H 1 UNK 0.0460 14 H2 -1.7343 -2.1905 0.4407 H 1 UNK 0.0245 15 H3 -0.2833 -2.2841 1.4095 H 1 UNK 0.0245 16 H4 -0.2129 -1.6267 -0.2079 H 1 UNK 0.0245 17 H5 -5.4566 0.1961 -1.0460 H 1 UNK 0.0597 18 H6 -6.7471 1.3261 -0.8362 H 1 UNK 0.0597 19 H7 -4.9906 2.4477 0.3627 H 1 UNK 0.0758 20 H8 -5.7177 3.9788 -1.3722 H 1 UNK 0.0324 21 H9 -4.0336 3.9976 -1.5832 H 1 UNK 0.0324 22 H10 -5.6610 3.2719 -3.5970 H 1 UNK 0.0561 23 H11 -4.1430 2.4651 -3.4185 H 1 UNK 0.0561 24 H12 -1.3610 0.6483 -0.6198 H 1 UNK 0.1520 @BOND 1 7 3 1 2 7 6 1 3 3 4 1 4 6 5 1 5 4 5 1 6 8 5 1 7 8 9 1 8 11 9 am 9 11 1 1 10 9 10 2 11 2 1 1 12 1 12 1 13 1 13 1 14 2 14 1 15 2 15 1 16 2 16 1 17 4 17 1 18 4 18 1 19 5 19 1 20 6 20 1 21 6 21 1 22 7 22 1 23 7 23 1 24 11 24 1 @MOLECULE FDBF01630 18 17 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.1080 2.1910 0.4770 C.3 1 UNK -0.0448 2 C1 0.1790 0.4520 1.6910 C.3 1 UNK 0.0920 3 O -0.1970 1.7070 2.2570 O.3 1 UNK -0.3868 4 C2 -1.0920 -0.3000 1.2370 C.3 1 UNK -0.0339 5 C3 1.1600 0.6860 0.5400 C.3 1 UNK -0.0076 6 N 2.5090 0.9730 1.0820 N.4 1 UNK 0.2266 7 H 4.0778 2.3579 0.8972 H 1 UNK 0.0777 8 H1 2.4817 3.0346 0.6792 H 1 UNK 0.0777 9 H2 3.1959 2.0574 -0.5810 H 1 UNK 0.0777 10 H3 0.6762 -0.1575 2.4164 H 1 UNK 0.0644 11 H4 -0.6453 2.2436 1.5847 H 1 UNK 0.2100 12 H5 -1.6124 0.2864 0.5089 H 1 UNK 0.0256 13 H6 -1.7280 -0.4673 2.0810 H 1 UNK 0.0256 14 H7 -0.8158 -1.2399 0.8067 H 1 UNK 0.0256 15 H8 1.2026 -0.1891 -0.0742 H 1 UNK 0.0839 16 H9 0.8285 1.5195 -0.0433 H 1 UNK 0.0839 17 H10 2.4361 1.1086 2.0903 H 1 UNK 0.2012 18 H11 3.1123 0.1819 0.8572 H 1 UNK 0.2012 @BOND 1 1 6 1 2 5 6 1 3 5 2 1 4 4 2 1 5 2 3 1 6 1 7 1 7 1 8 1 8 1 9 1 9 2 10 1 10 3 11 1 11 4 12 1 12 4 13 1 13 4 14 1 14 5 15 1 15 5 16 1 16 6 17 1 17 6 18 1 @MOLECULE FDBF01632 23 22 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.1080 2.1910 0.4770 C.3 1 UNK 0.0218 2 C1 2.4030 3.4670 0.9520 C.3 1 UNK -0.0323 3 C2 2.9280 4.7130 0.2370 C.3 1 UNK -0.0615 4 C3 2.4810 3.6440 2.4690 C.3 1 UNK -0.0615 5 C4 1.1600 0.6860 0.5400 C.3 1 UNK 0.0083 6 S 3.5560 -0.3650 1.3920 S.3 1 UNK -0.0210 7 O 2.7680 -1.4990 1.8370 O.3 1 UNK -0.2667 8 O1 4.6850 0.0760 2.1900 O.3 1 UNK -0.2667 9 N 2.5090 0.9730 1.0820 N.3 1 UNK -0.1890 10 H 4.1407 2.2427 0.7523 H 1 UNK 0.0446 11 H1 2.9965 2.1246 -0.5851 H 1 UNK 0.0446 12 H2 1.3717 3.3485 0.6927 H 1 UNK 0.0308 13 H3 3.9604 4.8551 0.4797 H 1 UNK 0.0233 14 H4 2.3667 5.5679 0.5516 H 1 UNK 0.0233 15 H5 2.8243 4.5877 -0.8206 H 1 UNK 0.0233 16 H6 3.5030 3.7655 2.7618 H 1 UNK 0.0233 17 H7 2.0723 2.7802 2.9504 H 1 UNK 0.0233 18 H8 1.9223 4.5102 2.7562 H 1 UNK 0.0233 19 H9 0.6291 1.6044 0.3998 H 1 UNK 0.0408 20 H10 0.6240 0.0655 1.2275 H 1 UNK 0.0408 21 H11 1.2528 0.1808 -0.3987 H 1 UNK 0.0408 22 H12 2.0557 -1.6675 1.2005 H 1 UNK 0.2433 23 H13 5.1054 0.8382 1.7620 H 1 UNK 0.2433 @BOND 1 3 2 1 2 1 2 1 3 1 9 1 4 5 9 1 5 2 4 1 6 9 6 1 7 6 7 1 8 6 8 1 9 1 10 1 10 1 11 1 11 2 12 1 12 3 13 1 13 3 14 1 14 3 15 1 15 4 16 1 16 4 17 1 17 4 18 1 18 5 19 1 19 5 20 1 20 5 21 1 21 7 22 1 22 8 23 1 @MOLECULE FDBF01633 21 20 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.1080 2.1910 0.4770 C.3 1 UNK -0.0448 2 C1 -0.8090 -1.7080 0.6770 C.3 1 UNK -0.0627 3 C2 0.1790 0.4520 1.6910 C.3 1 UNK 0.0945 4 O -0.1970 1.7070 2.2570 O.3 1 UNK -0.3865 5 C3 -1.0920 -0.3000 1.2370 C.3 1 UNK -0.0247 6 C4 1.1600 0.6860 0.5400 C.3 1 UNK -0.0073 7 N 2.5090 0.9730 1.0820 N.4 1 UNK 0.2266 8 H 4.0778 2.3579 0.8972 H 1 UNK 0.0777 9 H1 2.4817 3.0346 0.6792 H 1 UNK 0.0777 10 H2 3.1959 2.0574 -0.5810 H 1 UNK 0.0777 11 H3 -1.7300 -2.1671 0.3840 H 1 UNK 0.0231 12 H4 -0.3376 -2.3035 1.4307 H 1 UNK 0.0231 13 H5 -0.1629 -1.6308 -0.1724 H 1 UNK 0.0231 14 H6 0.6762 -0.1575 2.4164 H 1 UNK 0.0647 15 H7 -0.6453 2.2436 1.5847 H 1 UNK 0.2100 16 H8 -1.7469 -0.3957 2.0777 H 1 UNK 0.0289 17 H9 -1.5282 0.2712 0.4443 H 1 UNK 0.0289 18 H10 1.2026 -0.1891 -0.0742 H 1 UNK 0.0839 19 H11 0.8285 1.5195 -0.0433 H 1 UNK 0.0839 20 H12 2.4361 1.1086 2.0903 H 1 UNK 0.2012 21 H13 3.1123 0.1819 0.8572 H 1 UNK 0.2012 @BOND 1 1 7 1 2 6 7 1 3 6 3 1 4 2 5 1 5 5 3 1 6 3 4 1 7 1 8 1 8 1 9 1 9 1 10 1 10 2 11 1 11 2 12 1 12 2 13 1 13 3 14 1 14 4 15 1 15 5 16 1 16 5 17 1 17 6 18 1 18 6 19 1 19 7 20 1 20 7 21 1 @MOLECULE FDBF01634 27 28 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 0.2026 3 N -1.0420 -2.0530 0.9800 N.am 1 UNK -0.3010 4 C1 -2.2990 -2.7870 0.8550 C.3 1 UNK 0.0302 5 C2 -3.1320 -2.2290 -0.2980 C.3 1 UNK 0.0293 6 N1 -3.2720 -0.7680 -0.1750 N.pl3 1 UNK -0.3122 7 C3 -2.0270 -0.0130 0.0210 C.3 1 UNK 0.0293 8 C4 -1.2200 -0.6110 1.1720 C.3 1 UNK 0.0302 9 N2 -4.8370 -0.7200 -1.9880 N.ar 1 UNK -0.2403 10 C5 -4.3510 -0.1620 -0.8300 C.ar 1 UNK 0.1213 11 C6 -4.9270 1.0090 -0.3000 C.ar 1 UNK -0.0217 12 C7 -5.9970 1.6050 -0.9580 C.ar 1 UNK -0.0571 13 C8 -6.4890 1.0390 -2.1290 C.ar 1 UNK -0.0435 14 C9 -5.8790 -0.1130 -2.5980 C.ar 1 UNK 0.0297 15 H 1.0305 -2.2478 0.6589 H 1 UNK 0.1253 16 H1 -2.0871 -3.8192 0.6690 H 1 UNK 0.0480 17 H2 -2.8529 -2.6823 1.7645 H 1 UNK 0.0480 18 H3 -2.6492 -2.4595 -1.2247 H 1 UNK 0.0480 19 H4 -4.1050 -2.6731 -0.2679 H 1 UNK 0.0480 20 H5 -2.2638 1.0055 0.2477 H 1 UNK 0.0480 21 H6 -1.4447 -0.0632 -0.8753 H 1 UNK 0.0480 22 H7 -1.7389 -0.4398 2.0920 H 1 UNK 0.0480 23 H8 -0.2575 -0.1443 1.1986 H 1 UNK 0.0480 24 H9 -4.5574 1.4217 0.5707 H 1 UNK 0.0652 25 H10 -6.4245 2.4643 -0.5787 H 1 UNK 0.0619 26 H11 -7.2833 1.4636 -2.6327 H 1 UNK 0.0633 27 H12 -6.2429 -0.5338 -3.4672 H 1 UNK 0.0830 @BOND 1 14 13 ar 2 14 9 ar 3 13 12 ar 4 9 10 ar 5 12 11 ar 6 10 11 ar 7 10 6 1 8 5 6 1 9 5 4 1 10 6 7 1 11 7 8 1 12 4 3 1 13 2 3 am 14 2 1 2 15 3 8 1 16 2 15 1 17 4 16 1 18 4 17 1 19 5 18 1 20 5 19 1 21 7 20 1 22 7 21 1 23 8 22 1 24 8 23 1 25 11 24 1 26 12 25 1 27 13 26 1 28 14 27 1 @MOLECULE FDBF01635 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 N -4.4280 1.5800 0.8850 N.pl3 1 UNK -0.3568 2 N1 -4.8370 -0.7200 -1.9880 N.ar 1 UNK -0.2614 3 C -4.3510 -0.1620 -0.8300 C.ar 1 UNK 0.0482 4 C1 -4.9270 1.0090 -0.3000 C.ar 1 UNK 0.0429 5 C2 -5.9970 1.6050 -0.9580 C.ar 1 UNK -0.0381 6 C3 -6.4890 1.0390 -2.1290 C.ar 1 UNK -0.0419 7 C4 -5.8790 -0.1130 -2.5980 C.ar 1 UNK 0.0277 8 H -4.8375 2.3987 1.2474 H 1 UNK 0.1424 9 H1 -3.6693 1.1609 1.3519 H 1 UNK 0.1424 10 H2 -3.5560 -0.6054 -0.3438 H 1 UNK 0.0848 11 H3 -6.4245 2.4643 -0.5787 H 1 UNK 0.0637 12 H4 -7.2833 1.4636 -2.6327 H 1 UNK 0.0633 13 H5 -6.2429 -0.5338 -3.4672 H 1 UNK 0.0829 @BOND 1 7 6 ar 2 7 2 ar 3 6 5 ar 4 2 3 ar 5 5 4 ar 6 3 4 ar 7 4 1 1 8 1 8 1 9 1 9 1 10 3 10 1 11 5 11 1 12 6 12 1 13 7 13 1 @MOLECULE FDBF01637 22 22 0 0 0 SMALL GASTEIGER @ATOM 1 N -4.4280 1.5800 0.8850 N.pl3 1 UNK -0.3403 2 N1 -4.8370 -0.7200 -1.9880 N.ar 1 UNK -0.2614 3 C -4.3510 -0.1620 -0.8300 C.ar 1 UNK 0.0484 4 C1 -4.9270 1.0090 -0.3000 C.ar 1 UNK 0.0457 5 C2 -5.9970 1.6050 -0.9580 C.ar 1 UNK -0.0379 6 C3 -6.4890 1.0390 -2.1290 C.ar 1 UNK -0.0419 7 C4 -5.8790 -0.1130 -2.5980 C.ar 1 UNK 0.0277 8 C5 -4.9740 2.7680 1.4680 C.3 1 UNK 0.0150 9 C6 -6.2510 2.4240 2.2240 C.3 1 UNK -0.0470 10 C7 -3.9370 3.3980 2.3890 C.3 1 UNK -0.0470 11 H -3.6687 1.1426 1.3338 H 1 UNK 0.1464 12 H1 -3.5560 -0.6054 -0.3438 H 1 UNK 0.0848 13 H2 -6.4245 2.4643 -0.5787 H 1 UNK 0.0637 14 H3 -7.2833 1.4636 -2.6327 H 1 UNK 0.0633 15 H4 -6.2429 -0.5338 -3.4672 H 1 UNK 0.0829 16 H5 -5.2206 3.4753 0.7039 H 1 UNK 0.0492 17 H6 -6.0292 1.7163 2.9953 H 1 UNK 0.0247 18 H7 -6.9637 2.0018 1.5467 H 1 UNK 0.0247 19 H8 -6.6571 3.3123 2.6610 H 1 UNK 0.0247 20 H9 -3.6773 2.7042 3.1611 H 1 UNK 0.0247 21 H10 -4.3424 4.2854 2.8284 H 1 UNK 0.0247 22 H11 -3.0628 3.6469 1.8244 H 1 UNK 0.0247 @BOND 1 7 6 ar 2 7 2 ar 3 6 5 ar 4 2 3 ar 5 5 4 ar 6 3 4 ar 7 4 1 1 8 1 8 1 9 8 9 1 10 8 10 1 11 1 11 1 12 3 12 1 13 5 13 1 14 6 14 1 15 7 15 1 16 8 16 1 17 9 17 1 18 9 18 1 19 9 19 1 20 10 20 1 21 10 21 1 22 10 22 1 @MOLECULE FDBF01638 25 25 0 0 0 SMALL GASTEIGER @ATOM 1 O 6.4400 1.1280 -0.0740 O.3 1 UNK -0.4951 2 C 6.8630 2.4730 -0.2880 C.3 1 UNK 0.0788 3 C1 0.0770 0.2390 0.2720 C.3 1 UNK -0.0519 4 C2 0.1160 1.6720 0.8050 C.3 1 UNK -0.0650 5 C3 2.4200 0.3320 -0.7360 C.ar 1 UNK -0.0471 6 C4 3.2690 -0.6960 -0.3270 C.ar 1 UNK -0.0551 7 C5 4.6210 -0.4370 -0.1030 C.ar 1 UNK -0.0197 8 C6 5.1240 0.8510 -0.2880 C.ar 1 UNK 0.1201 9 C7 4.2740 1.8790 -0.6970 C.ar 1 UNK -0.0197 10 C8 2.9220 1.6200 -0.9210 C.ar 1 UNK -0.0551 11 C9 0.9560 0.0510 -0.9780 C.3 1 UNK -0.0279 12 H 7.9107 2.5538 -0.0862 H 1 UNK 0.0660 13 H1 6.3225 3.1252 0.3658 H 1 UNK 0.0660 14 H2 6.6732 2.7492 -1.3042 H 1 UNK 0.0660 15 H3 0.4245 -0.4218 1.0385 H 1 UNK 0.0266 16 H4 -0.9335 0.0226 -0.0055 H 1 UNK 0.0266 17 H5 1.1169 1.9188 1.0917 H 1 UNK 0.0230 18 H6 -0.5290 1.7541 1.6548 H 1 UNK 0.0230 19 H7 -0.2126 2.3456 0.0414 H 1 UNK 0.0230 20 H8 2.8967 -1.6487 -0.1900 H 1 UNK 0.0621 21 H9 5.2491 -1.1979 0.1995 H 1 UNK 0.0654 22 H10 4.6460 2.8318 -0.8339 H 1 UNK 0.0654 23 H11 2.2936 2.3807 -1.2234 H 1 UNK 0.0621 24 H12 0.8566 -0.9605 -1.3123 H 1 UNK 0.0313 25 H13 0.6178 0.7563 -1.7081 H 1 UNK 0.0313 @BOND 1 11 5 1 2 11 3 1 3 10 5 ar 4 10 9 ar 5 5 6 ar 6 9 8 ar 7 6 7 ar 8 2 1 1 9 8 7 ar 10 8 1 1 11 3 4 1 12 2 12 1 13 2 13 1 14 2 14 1 15 3 15 1 16 3 16 1 17 4 17 1 18 4 18 1 19 4 19 1 20 6 20 1 21 7 21 1 22 9 22 1 23 10 23 1 24 11 24 1 25 11 25 1 @MOLECULE FDBF01639 24 24 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.0770 0.2390 0.2720 C.3 1 UNK -0.0232 2 C1 0.1160 1.6720 0.8050 C.3 1 UNK -0.0214 3 N -1.3130 -0.0940 -0.0520 N.4 1 UNK 0.2208 4 C2 2.4200 0.3320 -0.7360 C.ar 1 UNK -0.0421 5 C3 3.2690 -0.6960 -0.3270 C.ar 1 UNK -0.0584 6 C4 4.6210 -0.4370 -0.1030 C.ar 1 UNK -0.0615 7 C5 5.1240 0.8510 -0.2880 C.ar 1 UNK -0.0617 8 C6 4.2740 1.8790 -0.6970 C.ar 1 UNK -0.0615 9 C7 2.9220 1.6200 -0.9210 C.ar 1 UNK -0.0584 10 C8 0.9560 0.0510 -0.9780 C.3 1 UNK 0.0152 11 H 0.4660 -0.4103 1.0283 H 1 UNK 0.0850 12 H1 -0.2695 2.3393 0.0627 H 1 UNK 0.0284 13 H2 1.1261 1.9396 1.0351 H 1 UNK 0.0284 14 H3 -0.4813 1.7397 1.6902 H 1 UNK 0.0284 15 H4 -1.6552 0.5403 -0.7738 H 1 UNK 0.1997 16 H5 -1.8891 0.0004 0.7844 H 1 UNK 0.1997 17 H6 -1.3621 -1.0544 -0.3921 H 1 UNK 0.1997 18 H7 2.8967 -1.6487 -0.1900 H 1 UNK 0.0620 19 H8 5.2491 -1.1979 0.1995 H 1 UNK 0.0618 20 H9 6.1243 1.0433 -0.1224 H 1 UNK 0.0618 21 H10 4.6460 2.8318 -0.8339 H 1 UNK 0.0618 22 H11 2.2936 2.3807 -1.2234 H 1 UNK 0.0620 23 H12 0.8566 -0.9605 -1.3123 H 1 UNK 0.0368 24 H13 0.6178 0.7563 -1.7081 H 1 UNK 0.0368 @BOND 1 10 4 1 2 10 1 1 3 9 4 ar 4 9 8 ar 5 4 5 ar 6 8 7 ar 7 5 6 ar 8 7 6 ar 9 3 1 1 10 1 2 1 11 1 11 1 12 2 12 1 13 2 13 1 14 2 14 1 15 3 15 1 16 3 16 1 17 3 17 1 18 5 18 1 19 6 19 1 20 7 20 1 21 8 21 1 22 9 22 1 23 10 23 1 24 10 24 1 @MOLECULE FDBF01640 22 22 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.9340 -1.8820 -0.4530 C.3 1 UNK 0.1290 2 C1 -1.4920 -1.5350 -0.1190 C.3 1 UNK -0.0004 3 O -3.7760 -1.3660 0.5700 O.3 1 UNK -0.4867 4 N -1.3130 -0.0940 -0.0520 N.4 1 UNK 0.2209 5 C2 -5.0390 -0.9850 0.1970 C.ar 1 UNK 0.1208 6 C3 -5.4630 0.3320 0.3730 C.ar 1 UNK -0.0199 7 C4 -6.7500 0.7070 -0.0110 C.ar 1 UNK -0.0583 8 C5 -7.6140 -0.2350 -0.5710 C.ar 1 UNK -0.0615 9 C6 -7.1890 -1.5520 -0.7470 C.ar 1 UNK -0.0583 10 C7 -5.9020 -1.9270 -0.3630 C.ar 1 UNK -0.0199 11 H -3.0449 -2.9448 -0.5086 H 1 UNK 0.0751 12 H1 -3.2026 -1.4544 -1.3964 H 1 UNK 0.0751 13 H2 -0.8502 -1.9339 -0.8765 H 1 UNK 0.0847 14 H3 -1.2483 -1.9568 0.8337 H 1 UNK 0.0847 15 H4 -1.5427 0.3195 -0.9557 H 1 UNK 0.1995 16 H5 -0.3430 0.1176 0.1821 H 1 UNK 0.1995 17 H6 -1.9277 0.2920 0.6646 H 1 UNK 0.1995 18 H7 -4.8244 1.0288 0.7873 H 1 UNK 0.0654 19 H8 -7.0637 1.6815 0.1190 H 1 UNK 0.0619 20 H9 -8.5667 0.0425 -0.8547 H 1 UNK 0.0618 21 H10 -7.8273 -2.2490 -1.1615 H 1 UNK 0.0619 22 H11 -5.5880 -2.9014 -0.4931 H 1 UNK 0.0654 @BOND 1 9 8 ar 2 9 10 ar 3 8 7 ar 4 1 2 1 5 1 3 1 6 10 5 ar 7 2 4 1 8 7 6 ar 9 5 6 ar 10 5 3 1 11 1 11 1 12 1 12 1 13 2 13 1 14 2 14 1 15 4 15 1 16 4 16 1 17 4 17 1 18 6 18 1 19 7 19 1 20 8 20 1 21 9 21 1 22 10 22 1 @MOLECULE FDBF01641 28 28 0 0 0 SMALL GASTEIGER @ATOM 1 O 6.4400 1.1280 -0.0740 O.3 1 UNK -0.4951 2 C 6.8630 2.4730 -0.2880 C.3 1 UNK 0.0788 3 C1 0.0770 0.2390 0.2720 C.3 1 UNK -0.0232 4 C2 0.1160 1.6720 0.8050 C.3 1 UNK -0.0214 5 N -1.3130 -0.0940 -0.0520 N.4 1 UNK 0.2208 6 C3 2.4200 0.3320 -0.7360 C.ar 1 UNK -0.0418 7 C4 3.2690 -0.6960 -0.3270 C.ar 1 UNK -0.0549 8 C5 4.6210 -0.4370 -0.1030 C.ar 1 UNK -0.0197 9 C6 5.1240 0.8510 -0.2880 C.ar 1 UNK 0.1201 10 C7 4.2740 1.8790 -0.6970 C.ar 1 UNK -0.0197 11 C8 2.9220 1.6200 -0.9210 C.ar 1 UNK -0.0549 12 C9 0.9560 0.0510 -0.9780 C.3 1 UNK 0.0152 13 H 7.9107 2.5538 -0.0862 H 1 UNK 0.0660 14 H1 6.3225 3.1252 0.3658 H 1 UNK 0.0660 15 H2 6.6732 2.7492 -1.3042 H 1 UNK 0.0660 16 H3 0.4660 -0.4103 1.0283 H 1 UNK 0.0850 17 H4 -0.2695 2.3393 0.0627 H 1 UNK 0.0284 18 H5 1.1261 1.9396 1.0351 H 1 UNK 0.0284 19 H6 -0.4813 1.7397 1.6902 H 1 UNK 0.0284 20 H7 -1.6552 0.5403 -0.7738 H 1 UNK 0.1997 21 H8 -1.8891 0.0004 0.7844 H 1 UNK 0.1997 22 H9 -1.3621 -1.0544 -0.3921 H 1 UNK 0.1997 23 H10 2.8967 -1.6487 -0.1900 H 1 UNK 0.0621 24 H11 5.2491 -1.1979 0.1995 H 1 UNK 0.0654 25 H12 4.6460 2.8318 -0.8339 H 1 UNK 0.0654 26 H13 2.2936 2.3807 -1.2234 H 1 UNK 0.0621 27 H14 0.8566 -0.9605 -1.3123 H 1 UNK 0.0368 28 H15 0.6178 0.7563 -1.7081 H 1 UNK 0.0368 @BOND 1 12 6 1 2 12 3 1 3 11 6 ar 4 11 10 ar 5 6 7 ar 6 10 9 ar 7 7 8 ar 8 2 1 1 9 9 8 ar 10 9 1 1 11 5 3 1 12 3 4 1 13 2 13 1 14 2 14 1 15 2 15 1 16 3 16 1 17 4 17 1 18 4 18 1 19 4 19 1 20 5 20 1 21 5 21 1 22 5 22 1 23 7 23 1 24 8 24 1 25 10 25 1 26 11 26 1 27 12 27 1 28 12 28 1 @MOLECULE FDBF01642 27 27 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.4920 -1.5350 -0.1190 C.3 1 UNK -0.0446 2 C1 0.0770 0.2390 0.2720 C.3 1 UNK -0.0217 3 C2 0.1160 1.6720 0.8050 C.3 1 UNK -0.0213 4 N -1.3130 -0.0940 -0.0520 N.4 1 UNK 0.2270 5 C3 2.4200 0.3320 -0.7360 C.ar 1 UNK -0.0421 6 C4 3.2690 -0.6960 -0.3270 C.ar 1 UNK -0.0584 7 C5 4.6210 -0.4370 -0.1030 C.ar 1 UNK -0.0615 8 C6 5.1240 0.8510 -0.2880 C.ar 1 UNK -0.0617 9 C7 4.2740 1.8790 -0.6970 C.ar 1 UNK -0.0615 10 C8 2.9220 1.6200 -0.9210 C.ar 1 UNK -0.0584 11 C9 0.9560 0.0510 -0.9780 C.3 1 UNK 0.0152 12 H -2.5115 -1.7571 -0.3562 H 1 UNK 0.0777 13 H1 -1.2430 -1.9697 0.8265 H 1 UNK 0.0777 14 H2 -0.8534 -1.9389 -0.8766 H 1 UNK 0.0777 15 H3 0.4660 -0.4103 1.0283 H 1 UNK 0.0851 16 H4 -0.2695 2.3393 0.0627 H 1 UNK 0.0284 17 H5 1.1261 1.9396 1.0351 H 1 UNK 0.0284 18 H6 -0.4813 1.7397 1.6902 H 1 UNK 0.0284 19 H7 -1.9257 0.2867 0.6692 H 1 UNK 0.2013 20 H8 -1.5443 0.3085 -0.9602 H 1 UNK 0.2013 21 H9 2.8967 -1.6487 -0.1900 H 1 UNK 0.0620 22 H10 5.2491 -1.1979 0.1995 H 1 UNK 0.0618 23 H11 6.1243 1.0433 -0.1224 H 1 UNK 0.0618 24 H12 4.6460 2.8318 -0.8339 H 1 UNK 0.0618 25 H13 2.2936 2.3807 -1.2234 H 1 UNK 0.0620 26 H14 0.8566 -0.9605 -1.3123 H 1 UNK 0.0368 27 H15 0.6178 0.7563 -1.7081 H 1 UNK 0.0368 @BOND 1 11 5 1 2 11 2 1 3 10 5 ar 4 10 9 ar 5 5 6 ar 6 9 8 ar 7 6 7 ar 8 8 7 ar 9 1 4 1 10 4 2 1 11 2 3 1 12 1 12 1 13 1 13 1 14 1 14 1 15 2 15 1 16 3 16 1 17 3 17 1 18 3 18 1 19 4 19 1 20 4 20 1 21 6 21 1 22 7 22 1 23 8 23 1 24 9 24 1 25 10 25 1 26 11 26 1 27 11 27 1 @MOLECULE FDBF01644 21 21 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.1630 -1.7820 1.3150 C.3 1 UNK -0.0621 2 N -1.8190 0.1250 0.0550 N.4 1 UNK 0.2270 3 C1 -1.0140 0.5240 1.2160 C.3 1 UNK -0.0334 4 C2 0.4710 0.6140 0.8540 C.3 1 UNK -0.0098 5 C3 1.0230 -0.6890 0.2440 C.3 1 UNK -0.0343 6 C4 0.0840 -1.1440 -0.8890 C.3 1 UNK -0.0098 7 C5 -1.3890 -1.1770 -0.4700 C.3 1 UNK -0.0334 8 H 1.5473 -2.6740 0.8661 H 1 UNK 0.0232 9 H1 0.2047 -1.9839 1.7460 H 1 UNK 0.0232 10 H2 1.8345 -1.4491 2.0786 H 1 UNK 0.0232 11 H3 -2.7980 0.0636 0.3347 H 1 UNK 0.2013 12 H4 -1.6962 0.8241 -0.6776 H 1 UNK 0.2013 13 H5 -1.1406 -0.1996 1.9940 H 1 UNK 0.0814 14 H6 -1.3430 1.4887 1.5416 H 1 UNK 0.0814 15 H7 0.6016 1.4044 0.1447 H 1 UNK 0.0319 16 H8 1.0104 0.7965 1.7599 H 1 UNK 0.0319 17 H9 1.9999 -0.5095 -0.1540 H 1 UNK 0.0302 18 H10 0.1893 -0.4675 -1.7113 H 1 UNK 0.0319 19 H11 0.3633 -2.1423 -1.1541 H 1 UNK 0.0319 20 H12 -1.5199 -1.9201 0.2887 H 1 UNK 0.0814 21 H13 -1.9817 -1.4089 -1.3301 H 1 UNK 0.0814 @BOND 1 6 7 1 2 6 5 1 3 7 2 1 4 2 3 1 5 5 4 1 6 5 1 1 7 4 3 1 8 1 8 1 9 1 9 1 10 1 10 1 11 2 11 1 12 2 12 1 13 3 13 1 14 3 14 1 15 4 15 1 16 4 16 1 17 5 17 1 18 6 18 1 19 6 19 1 20 7 20 1 21 7 21 1 @MOLECULE FDBF01645 32 33 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.9080 0.9040 -0.1800 C.ar 1 UNK 0.0363 2 C1 2.6780 1.8560 -1.1730 C.ar 1 UNK -0.0403 3 C2 3.2160 3.1360 -1.0510 C.ar 1 UNK -0.0600 4 C3 3.9860 3.4660 0.0650 C.ar 1 UNK -0.0616 5 C4 4.2160 2.5140 1.0590 C.ar 1 UNK -0.0600 6 C5 3.6770 1.2340 0.9360 C.ar 1 UNK -0.0403 7 N -1.8190 0.1250 0.0550 N.4 1 UNK 0.2271 8 C6 -1.0140 0.5240 1.2160 C.3 1 UNK -0.0319 9 C7 0.4710 0.6140 0.8540 C.3 1 UNK 0.0066 10 C8 1.0230 -0.6890 0.2440 C.3 1 UNK 0.0404 11 C9 0.0840 -1.1440 -0.8890 C.3 1 UNK 0.0066 12 C10 -1.3890 -1.1770 -0.4700 C.3 1 UNK -0.0319 13 O 2.7560 -2.6030 -1.1430 O.2 1 UNK -0.2790 14 C11 3.1090 -1.4340 -0.9650 C.2 1 UNK 0.2070 15 N1 2.3450 -0.4330 -0.3070 N.am 1 UNK -0.2705 16 H 2.1090 1.6125 -1.9988 H 1 UNK 0.0636 17 H1 3.0449 3.8398 -1.7861 H 1 UNK 0.0618 18 H2 4.3851 4.4134 0.1552 H 1 UNK 0.0618 19 H3 4.7849 2.7573 1.8849 H 1 UNK 0.0618 20 H4 3.8471 0.5301 1.6713 H 1 UNK 0.0636 21 H5 -2.7980 0.0636 0.3347 H 1 UNK 0.2013 22 H6 -1.6962 0.8241 -0.6776 H 1 UNK 0.2013 23 H7 -1.1406 -0.1996 1.9940 H 1 UNK 0.0814 24 H8 -1.3430 1.4887 1.5416 H 1 UNK 0.0814 25 H9 0.6016 1.4044 0.1447 H 1 UNK 0.0335 26 H10 1.0104 0.7965 1.7599 H 1 UNK 0.0335 27 H11 1.0849 -1.4483 0.9953 H 1 UNK 0.0508 28 H12 0.1893 -0.4675 -1.7113 H 1 UNK 0.0335 29 H13 0.3633 -2.1423 -1.1541 H 1 UNK 0.0335 30 H14 -1.5199 -1.9201 0.2887 H 1 UNK 0.0814 31 H15 -1.9817 -1.4089 -1.3301 H 1 UNK 0.0814 32 H16 4.0370 -1.1605 -1.3242 H 1 UNK 0.1257 @BOND 1 2 3 ar 2 2 1 ar 3 13 14 2 4 3 4 ar 5 14 15 am 6 11 12 1 7 11 10 1 8 12 7 1 9 15 1 1 10 15 10 1 11 1 6 ar 12 7 8 1 13 4 5 ar 14 10 9 1 15 9 8 1 16 6 5 ar 17 2 16 1 18 3 17 1 19 4 18 1 20 5 19 1 21 6 20 1 22 7 21 1 23 7 22 1 24 8 23 1 25 8 24 1 26 9 25 1 27 9 26 1 28 10 27 1 29 11 28 1 30 11 29 1 31 12 30 1 32 12 31 1 33 14 32 1 @MOLECULE FDBF01646 25 25 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.1630 -1.7820 1.3150 C.3 1 UNK -0.0434 2 N -1.8190 0.1250 0.0550 N.4 1 UNK 0.2271 3 C1 -1.0140 0.5240 1.2160 C.3 1 UNK -0.0317 4 C2 0.4710 0.6140 0.8540 C.3 1 UNK 0.0087 5 C3 1.0230 -0.6890 0.2440 C.3 1 UNK 0.0411 6 C4 0.0840 -1.1440 -0.8890 C.3 1 UNK 0.0087 7 C5 -1.3890 -1.1770 -0.4700 C.3 1 UNK -0.0317 8 O 2.7560 -2.6030 -1.1430 O.2 1 UNK -0.2795 9 C6 3.1090 -1.4340 -0.9650 C.2 1 UNK 0.2004 10 N1 2.3450 -0.4330 -0.3070 N.am 1 UNK -0.3122 11 H 1.5473 -2.6740 0.8661 H 1 UNK 0.0250 12 H1 0.2047 -1.9839 1.7460 H 1 UNK 0.0250 13 H2 1.8345 -1.4491 2.0786 H 1 UNK 0.0250 14 H3 -2.7980 0.0636 0.3347 H 1 UNK 0.2013 15 H4 -1.6962 0.8241 -0.6776 H 1 UNK 0.2013 16 H5 -1.1406 -0.1996 1.9940 H 1 UNK 0.0814 17 H6 -1.3430 1.4887 1.5416 H 1 UNK 0.0814 18 H7 0.6016 1.4044 0.1447 H 1 UNK 0.0338 19 H8 1.0104 0.7965 1.7599 H 1 UNK 0.0338 20 H9 0.1893 -0.4675 -1.7113 H 1 UNK 0.0338 21 H10 0.3633 -2.1423 -1.1541 H 1 UNK 0.0338 22 H11 -1.5199 -1.9201 0.2887 H 1 UNK 0.0814 23 H12 -1.9817 -1.4089 -1.3301 H 1 UNK 0.0814 24 H13 4.0370 -1.1605 -1.3242 H 1 UNK 0.1251 25 H14 2.7257 0.4708 -0.2204 H 1 UNK 0.1490 @BOND 1 8 9 2 2 9 10 am 3 6 7 1 4 6 5 1 5 7 2 1 6 10 5 1 7 2 3 1 8 5 4 1 9 5 1 1 10 4 3 1 11 1 11 1 12 1 12 1 13 1 13 1 14 2 14 1 15 2 15 1 16 3 16 1 17 3 17 1 18 4 18 1 19 4 19 1 20 6 20 1 21 6 21 1 22 7 22 1 23 7 23 1 24 9 24 1 25 10 25 1 @MOLECULE FDBF01647 28 28 0 0 0 SMALL GASTEIGER @ATOM 1 N -1.8190 0.1250 0.0550 N.4 1 UNK 0.2271 2 C -1.0140 0.5240 1.2160 C.3 1 UNK -0.0320 3 C1 0.4710 0.6140 0.8540 C.3 1 UNK 0.0060 4 C2 1.0230 -0.6890 0.2440 C.3 1 UNK 0.0327 5 C3 0.0840 -1.1440 -0.8890 C.3 1 UNK 0.0060 6 C4 -1.3890 -1.1770 -0.4700 C.3 1 UNK -0.0320 7 O 2.7560 -2.6030 -1.1430 O.2 1 UNK -0.2758 8 C5 3.1090 -1.4340 -0.9650 C.2 1 UNK 0.2130 9 N1 2.3450 -0.4330 -0.3070 N.am 1 UNK -0.3121 10 C6 4.4920 -0.9950 -1.4380 C.3 1 UNK 0.0211 11 C7 5.2530 -2.1040 -2.1470 C.3 1 UNK -0.0570 12 H -2.7980 0.0636 0.3347 H 1 UNK 0.2013 13 H1 -1.6962 0.8241 -0.6776 H 1 UNK 0.2013 14 H2 -1.1406 -0.1996 1.9940 H 1 UNK 0.0814 15 H3 -1.3430 1.4887 1.5416 H 1 UNK 0.0814 16 H4 0.6016 1.4044 0.1447 H 1 UNK 0.0335 17 H5 1.0104 0.7965 1.7599 H 1 UNK 0.0335 18 H6 1.0849 -1.4483 0.9953 H 1 UNK 0.0502 19 H7 0.1893 -0.4675 -1.7113 H 1 UNK 0.0335 20 H8 0.3633 -2.1423 -1.1541 H 1 UNK 0.0335 21 H9 -1.5199 -1.9201 0.2887 H 1 UNK 0.0814 22 H10 -1.9817 -1.4089 -1.3301 H 1 UNK 0.0814 23 H11 2.7257 0.4708 -0.2204 H 1 UNK 0.1490 24 H12 4.3771 -0.1734 -2.1138 H 1 UNK 0.0356 25 H13 5.0564 -0.7209 -0.5713 H 1 UNK 0.0356 26 H14 4.7145 -2.4032 -3.0219 H 1 UNK 0.0234 27 H15 5.3582 -2.9413 -1.4892 H 1 UNK 0.0234 28 H16 6.2218 -1.7479 -2.4289 H 1 UNK 0.0234 @BOND 1 11 10 1 2 10 8 1 3 7 8 2 4 8 9 am 5 5 6 1 6 5 4 1 7 6 1 1 8 9 4 1 9 1 2 1 10 4 3 1 11 3 2 1 12 1 12 1 13 1 13 1 14 2 14 1 15 2 15 1 16 3 16 1 17 3 17 1 18 4 18 1 19 5 19 1 20 5 20 1 21 6 21 1 22 6 22 1 23 9 23 1 24 10 24 1 25 10 25 1 26 11 26 1 27 11 27 1 28 11 28 1 @MOLECULE FDBF01648 22 22 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.9080 0.9040 -0.1800 C.ar 1 UNK 0.0334 2 C1 2.6780 1.8560 -1.1730 C.ar 1 UNK -0.0405 3 C2 3.2160 3.1360 -1.0510 C.ar 1 UNK -0.0600 4 C3 3.9860 3.4660 0.0650 C.ar 1 UNK -0.0616 5 C4 4.2160 2.5140 1.0590 C.ar 1 UNK -0.0600 6 C5 3.6770 1.2340 0.9360 C.ar 1 UNK -0.0405 7 O 2.7560 -2.6030 -1.1430 O.2 1 UNK -0.2755 8 C6 3.1090 -1.4340 -0.9650 C.2 1 UNK 0.2169 9 N 2.3450 -0.4330 -0.3070 N.am 1 UNK -0.2855 10 C7 4.4920 -0.9950 -1.4380 C.3 1 UNK 0.0215 11 C8 5.2530 -2.1040 -2.1470 C.3 1 UNK -0.0570 12 H 2.1090 1.6125 -1.9988 H 1 UNK 0.0636 13 H1 3.0449 3.8398 -1.7861 H 1 UNK 0.0618 14 H2 4.3851 4.4134 0.1552 H 1 UNK 0.0618 15 H3 4.7849 2.7573 1.8849 H 1 UNK 0.0618 16 H4 3.8471 0.5301 1.6713 H 1 UNK 0.0636 17 H5 1.4532 -0.6391 0.0557 H 1 UNK 0.1548 18 H6 4.3771 -0.1734 -2.1138 H 1 UNK 0.0356 19 H7 5.0564 -0.7209 -0.5713 H 1 UNK 0.0356 20 H8 4.7145 -2.4032 -3.0219 H 1 UNK 0.0234 21 H9 5.3582 -2.9413 -1.4892 H 1 UNK 0.0234 22 H10 6.2218 -1.7479 -2.4289 H 1 UNK 0.0234 @BOND 1 11 10 1 2 10 8 1 3 2 3 ar 4 2 1 ar 5 7 8 2 6 3 4 ar 7 8 9 am 8 9 1 1 9 1 6 ar 10 4 5 ar 11 6 5 ar 12 2 12 1 13 3 13 1 14 4 14 1 15 5 15 1 16 6 16 1 17 9 17 1 18 10 18 1 19 10 19 1 20 11 20 1 21 11 21 1 22 11 22 1 @MOLECULE FDBF01649 25 25 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.1630 -1.7820 1.3150 C.3 1 UNK 0.0505 2 N -1.8190 0.1250 0.0550 N.4 1 UNK 0.2270 3 C1 -1.0140 0.5240 1.2160 C.3 1 UNK -0.0333 4 C2 0.4710 0.6140 0.8540 C.3 1 UNK -0.0075 5 C3 1.0230 -0.6890 0.2440 C.3 1 UNK -0.0080 6 C4 0.0840 -1.1440 -0.8890 C.3 1 UNK -0.0075 7 C5 -1.3890 -1.1770 -0.4700 C.3 1 UNK -0.0333 8 O 2.0410 -1.3100 2.3170 O.3 1 UNK -0.3827 9 C6 2.2260 -2.2690 3.3540 C.3 1 UNK 0.0365 10 H 1.5616 -2.6718 0.8742 H 1 UNK 0.0562 11 H1 0.2069 -2.0083 1.7387 H 1 UNK 0.0562 12 H2 -2.7980 0.0636 0.3347 H 1 UNK 0.2013 13 H3 -1.6962 0.8241 -0.6776 H 1 UNK 0.2013 14 H4 -1.1406 -0.1996 1.9940 H 1 UNK 0.0814 15 H5 -1.3430 1.4887 1.5416 H 1 UNK 0.0814 16 H6 0.6016 1.4044 0.1447 H 1 UNK 0.0320 17 H7 1.0104 0.7965 1.7599 H 1 UNK 0.0320 18 H8 1.9999 -0.5095 -0.1540 H 1 UNK 0.0327 19 H9 0.1893 -0.4675 -1.7113 H 1 UNK 0.0320 20 H10 0.3633 -2.1423 -1.1541 H 1 UNK 0.0320 21 H11 -1.5199 -1.9201 0.2887 H 1 UNK 0.0814 22 H12 -1.9817 -1.4089 -1.3301 H 1 UNK 0.0814 23 H13 2.8949 -1.8741 4.0898 H 1 UNK 0.0523 24 H14 2.6390 -3.1656 2.9411 H 1 UNK 0.0523 25 H15 1.2830 -2.4877 3.8100 H 1 UNK 0.0523 @BOND 1 6 7 1 2 6 5 1 3 7 2 1 4 2 3 1 5 5 4 1 6 5 1 1 7 4 3 1 8 1 8 1 9 8 9 1 10 1 10 1 11 1 11 1 12 2 12 1 13 2 13 1 14 3 14 1 15 3 15 1 16 4 16 1 17 4 17 1 18 5 18 1 19 6 19 1 20 6 20 1 21 7 21 1 22 7 22 1 23 9 23 1 24 9 24 1 25 9 25 1 @MOLECULE FDBF01650 24 24 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.2400 0.0940 0.4020 C.3 1 UNK -0.0431 2 C1 1.1630 -1.7820 1.3150 C.3 1 UNK -0.0621 3 N -1.8190 0.1250 0.0550 N.4 1 UNK 0.2331 4 C2 -1.0140 0.5240 1.2160 C.3 1 UNK -0.0319 5 C3 0.4710 0.6140 0.8540 C.3 1 UNK -0.0098 6 C4 1.0230 -0.6890 0.2440 C.3 1 UNK -0.0343 7 C5 0.0840 -1.1440 -0.8890 C.3 1 UNK -0.0098 8 C6 -1.3890 -1.1770 -0.4700 C.3 1 UNK -0.0319 9 H -3.8101 -0.1983 -0.4550 H 1 UNK 0.0777 10 H1 -3.5503 1.0667 0.7219 H 1 UNK 0.0777 11 H2 -3.3988 -0.6091 1.1928 H 1 UNK 0.0777 12 H3 1.5473 -2.6740 0.8661 H 1 UNK 0.0232 13 H4 0.2047 -1.9839 1.7460 H 1 UNK 0.0232 14 H5 1.8345 -1.4491 2.0786 H 1 UNK 0.0232 15 H6 -1.6769 0.8202 -0.6777 H 1 UNK 0.2030 16 H7 -1.1406 -0.1996 1.9940 H 1 UNK 0.0814 17 H8 -1.3430 1.4887 1.5416 H 1 UNK 0.0814 18 H9 0.6016 1.4044 0.1447 H 1 UNK 0.0319 19 H10 1.0104 0.7965 1.7599 H 1 UNK 0.0319 20 H11 1.9999 -0.5095 -0.1540 H 1 UNK 0.0302 21 H12 0.1893 -0.4675 -1.7113 H 1 UNK 0.0319 22 H13 0.3633 -2.1423 -1.1541 H 1 UNK 0.0319 23 H14 -1.5199 -1.9201 0.2887 H 1 UNK 0.0814 24 H15 -1.9817 -1.4089 -1.3301 H 1 UNK 0.0814 @BOND 1 7 8 1 2 7 6 1 3 8 3 1 4 3 1 1 5 3 4 1 6 6 5 1 7 6 2 1 8 5 4 1 9 1 9 1 10 1 10 1 11 1 11 1 12 2 12 1 13 2 13 1 14 2 14 1 15 3 15 1 16 4 16 1 17 4 17 1 18 5 18 1 19 5 19 1 20 6 20 1 21 7 21 1 22 7 22 1 23 8 23 1 24 8 24 1 @MOLECULE FDBF01651 35 36 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.9080 0.9040 -0.1800 C.ar 1 UNK 0.0363 2 C1 2.6780 1.8560 -1.1730 C.ar 1 UNK -0.0403 3 C2 3.2160 3.1360 -1.0510 C.ar 1 UNK -0.0600 4 C3 3.9860 3.4660 0.0650 C.ar 1 UNK -0.0616 5 C4 4.2160 2.5140 1.0590 C.ar 1 UNK -0.0600 6 C5 3.6770 1.2340 0.9360 C.ar 1 UNK -0.0403 7 C6 -3.2400 0.0940 0.4020 C.3 1 UNK -0.0431 8 N -1.8190 0.1250 0.0550 N.4 1 UNK 0.2332 9 C7 -1.0140 0.5240 1.2160 C.3 1 UNK -0.0304 10 C8 0.4710 0.6140 0.8540 C.3 1 UNK 0.0067 11 C9 1.0230 -0.6890 0.2440 C.3 1 UNK 0.0404 12 C10 0.0840 -1.1440 -0.8890 C.3 1 UNK 0.0067 13 C11 -1.3890 -1.1770 -0.4700 C.3 1 UNK -0.0304 14 O 2.7560 -2.6030 -1.1430 O.2 1 UNK -0.2790 15 C12 3.1090 -1.4340 -0.9650 C.2 1 UNK 0.2070 16 N1 2.3450 -0.4330 -0.3070 N.am 1 UNK -0.2705 17 H 2.1090 1.6125 -1.9988 H 1 UNK 0.0636 18 H1 3.0449 3.8398 -1.7861 H 1 UNK 0.0618 19 H2 4.3851 4.4134 0.1552 H 1 UNK 0.0618 20 H3 4.7849 2.7573 1.8849 H 1 UNK 0.0618 21 H4 3.8471 0.5301 1.6713 H 1 UNK 0.0636 22 H5 -3.8101 -0.1983 -0.4550 H 1 UNK 0.0777 23 H6 -3.5503 1.0667 0.7219 H 1 UNK 0.0777 24 H7 -3.3988 -0.6091 1.1928 H 1 UNK 0.0777 25 H8 -1.6769 0.8202 -0.6777 H 1 UNK 0.2030 26 H9 -1.1406 -0.1996 1.9940 H 1 UNK 0.0815 27 H10 -1.3430 1.4887 1.5416 H 1 UNK 0.0815 28 H11 0.6016 1.4044 0.1447 H 1 UNK 0.0335 29 H12 1.0104 0.7965 1.7599 H 1 UNK 0.0335 30 H13 1.0849 -1.4483 0.9953 H 1 UNK 0.0508 31 H14 0.1893 -0.4675 -1.7113 H 1 UNK 0.0335 32 H15 0.3633 -2.1423 -1.1541 H 1 UNK 0.0335 33 H16 -1.5199 -1.9201 0.2887 H 1 UNK 0.0815 34 H17 -1.9817 -1.4089 -1.3301 H 1 UNK 0.0815 35 H18 4.0370 -1.1605 -1.3242 H 1 UNK 0.1257 @BOND 1 2 3 ar 2 2 1 ar 3 14 15 2 4 3 4 ar 5 15 16 am 6 12 13 1 7 12 11 1 8 13 8 1 9 16 1 1 10 16 11 1 11 1 6 ar 12 8 7 1 13 8 9 1 14 4 5 ar 15 11 10 1 16 10 9 1 17 6 5 ar 18 2 17 1 19 3 18 1 20 4 19 1 21 5 20 1 22 6 21 1 23 7 22 1 24 7 23 1 25 7 24 1 26 8 25 1 27 9 26 1 28 9 27 1 29 10 28 1 30 10 29 1 31 11 30 1 32 12 31 1 33 12 32 1 34 13 33 1 35 13 34 1 36 15 35 1 @MOLECULE FDBF01652 28 28 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.2400 0.0940 0.4020 C.3 1 UNK -0.0431 2 C1 1.1630 -1.7820 1.3150 C.3 1 UNK -0.0434 3 N -1.8190 0.1250 0.0550 N.4 1 UNK 0.2332 4 C2 -1.0140 0.5240 1.2160 C.3 1 UNK -0.0302 5 C3 0.4710 0.6140 0.8540 C.3 1 UNK 0.0087 6 C4 1.0230 -0.6890 0.2440 C.3 1 UNK 0.0411 7 C5 0.0840 -1.1440 -0.8890 C.3 1 UNK 0.0087 8 C6 -1.3890 -1.1770 -0.4700 C.3 1 UNK -0.0302 9 O 2.7560 -2.6030 -1.1430 O.2 1 UNK -0.2795 10 C7 3.1090 -1.4340 -0.9650 C.2 1 UNK 0.2004 11 N1 2.3450 -0.4330 -0.3070 N.am 1 UNK -0.3122 12 H -3.8101 -0.1983 -0.4550 H 1 UNK 0.0777 13 H1 -3.5503 1.0667 0.7219 H 1 UNK 0.0777 14 H2 -3.3988 -0.6091 1.1928 H 1 UNK 0.0777 15 H3 1.5473 -2.6740 0.8661 H 1 UNK 0.0250 16 H4 0.2047 -1.9839 1.7460 H 1 UNK 0.0250 17 H5 1.8345 -1.4491 2.0786 H 1 UNK 0.0250 18 H6 -1.6769 0.8202 -0.6777 H 1 UNK 0.2030 19 H7 -1.1406 -0.1996 1.9940 H 1 UNK 0.0815 20 H8 -1.3430 1.4887 1.5416 H 1 UNK 0.0815 21 H9 0.6016 1.4044 0.1447 H 1 UNK 0.0338 22 H10 1.0104 0.7965 1.7599 H 1 UNK 0.0338 23 H11 0.1893 -0.4675 -1.7113 H 1 UNK 0.0338 24 H12 0.3633 -2.1423 -1.1541 H 1 UNK 0.0338 25 H13 -1.5199 -1.9201 0.2887 H 1 UNK 0.0815 26 H14 -1.9817 -1.4089 -1.3301 H 1 UNK 0.0815 27 H15 4.0370 -1.1605 -1.3242 H 1 UNK 0.1251 28 H16 2.7257 0.4708 -0.2204 H 1 UNK 0.1490 @BOND 1 9 10 2 2 10 11 am 3 7 8 1 4 7 6 1 5 8 3 1 6 11 6 1 7 3 1 1 8 3 4 1 9 6 5 1 10 6 2 1 11 5 4 1 12 1 12 1 13 1 13 1 14 1 14 1 15 2 15 1 16 2 16 1 17 2 17 1 18 3 18 1 19 4 19 1 20 4 20 1 21 5 21 1 22 5 22 1 23 7 23 1 24 7 24 1 25 8 25 1 26 8 26 1 27 10 27 1 28 11 28 1 @MOLECULE FDBF01653 31 31 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.2400 0.0940 0.4020 C.3 1 UNK -0.0431 2 N -1.8190 0.1250 0.0550 N.4 1 UNK 0.2332 3 C1 -1.0140 0.5240 1.2160 C.3 1 UNK -0.0304 4 C2 0.4710 0.6140 0.8540 C.3 1 UNK 0.0061 5 C3 1.0230 -0.6890 0.2440 C.3 1 UNK 0.0327 6 C4 0.0840 -1.1440 -0.8890 C.3 1 UNK 0.0061 7 C5 -1.3890 -1.1770 -0.4700 C.3 1 UNK -0.0304 8 O 2.7560 -2.6030 -1.1430 O.2 1 UNK -0.2758 9 C6 3.1090 -1.4340 -0.9650 C.2 1 UNK 0.2130 10 N1 2.3450 -0.4330 -0.3070 N.am 1 UNK -0.3121 11 C7 4.4920 -0.9950 -1.4380 C.3 1 UNK 0.0211 12 C8 5.2530 -2.1040 -2.1470 C.3 1 UNK -0.0570 13 H -3.8101 -0.1983 -0.4550 H 1 UNK 0.0777 14 H1 -3.5503 1.0667 0.7219 H 1 UNK 0.0777 15 H2 -3.3988 -0.6091 1.1928 H 1 UNK 0.0777 16 H3 -1.6769 0.8202 -0.6777 H 1 UNK 0.2030 17 H4 -1.1406 -0.1996 1.9940 H 1 UNK 0.0815 18 H5 -1.3430 1.4887 1.5416 H 1 UNK 0.0815 19 H6 0.6016 1.4044 0.1447 H 1 UNK 0.0335 20 H7 1.0104 0.7965 1.7599 H 1 UNK 0.0335 21 H8 1.0849 -1.4483 0.9953 H 1 UNK 0.0502 22 H9 0.1893 -0.4675 -1.7113 H 1 UNK 0.0335 23 H10 0.3633 -2.1423 -1.1541 H 1 UNK 0.0335 24 H11 -1.5199 -1.9201 0.2887 H 1 UNK 0.0815 25 H12 -1.9817 -1.4089 -1.3301 H 1 UNK 0.0815 26 H13 2.7257 0.4708 -0.2204 H 1 UNK 0.1490 27 H14 4.3771 -0.1734 -2.1138 H 1 UNK 0.0356 28 H15 5.0564 -0.7209 -0.5713 H 1 UNK 0.0356 29 H16 4.7145 -2.4032 -3.0219 H 1 UNK 0.0234 30 H17 5.3582 -2.9413 -1.4892 H 1 UNK 0.0234 31 H18 6.2218 -1.7479 -2.4289 H 1 UNK 0.0234 @BOND 1 12 11 1 2 11 9 1 3 8 9 2 4 9 10 am 5 6 7 1 6 6 5 1 7 7 2 1 8 10 5 1 9 2 1 1 10 2 3 1 11 5 4 1 12 4 3 1 13 1 13 1 14 1 14 1 15 1 15 1 16 2 16 1 17 3 17 1 18 3 18 1 19 4 19 1 20 4 20 1 21 5 21 1 22 6 22 1 23 6 23 1 24 7 24 1 25 7 25 1 26 10 26 1 27 11 27 1 28 11 28 1 29 12 29 1 30 12 30 1 31 12 31 1 @MOLECULE FDBF01654 28 28 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.2400 0.0940 0.4020 C.3 1 UNK -0.0431 2 C1 1.1630 -1.7820 1.3150 C.3 1 UNK 0.0505 3 N -1.8190 0.1250 0.0550 N.4 1 UNK 0.2331 4 C2 -1.0140 0.5240 1.2160 C.3 1 UNK -0.0318 5 C3 0.4710 0.6140 0.8540 C.3 1 UNK -0.0074 6 C4 1.0230 -0.6890 0.2440 C.3 1 UNK -0.0080 7 C5 0.0840 -1.1440 -0.8890 C.3 1 UNK -0.0074 8 C6 -1.3890 -1.1770 -0.4700 C.3 1 UNK -0.0318 9 O 2.0410 -1.3100 2.3170 O.3 1 UNK -0.3827 10 C7 2.2260 -2.2690 3.3540 C.3 1 UNK 0.0365 11 H -3.8101 -0.1983 -0.4550 H 1 UNK 0.0777 12 H1 -3.5503 1.0667 0.7219 H 1 UNK 0.0777 13 H2 -3.3988 -0.6091 1.1928 H 1 UNK 0.0777 14 H3 1.5616 -2.6718 0.8742 H 1 UNK 0.0562 15 H4 0.2069 -2.0083 1.7387 H 1 UNK 0.0562 16 H5 -1.6769 0.8202 -0.6777 H 1 UNK 0.2030 17 H6 -1.1406 -0.1996 1.9940 H 1 UNK 0.0814 18 H7 -1.3430 1.4887 1.5416 H 1 UNK 0.0814 19 H8 0.6016 1.4044 0.1447 H 1 UNK 0.0320 20 H9 1.0104 0.7965 1.7599 H 1 UNK 0.0320 21 H10 1.9999 -0.5095 -0.1540 H 1 UNK 0.0327 22 H11 0.1893 -0.4675 -1.7113 H 1 UNK 0.0320 23 H12 0.3633 -2.1423 -1.1541 H 1 UNK 0.0320 24 H13 -1.5199 -1.9201 0.2887 H 1 UNK 0.0814 25 H14 -1.9817 -1.4089 -1.3301 H 1 UNK 0.0814 26 H15 2.8949 -1.8741 4.0898 H 1 UNK 0.0523 27 H16 2.6390 -3.1656 2.9411 H 1 UNK 0.0523 28 H17 1.2830 -2.4877 3.8100 H 1 UNK 0.0523 @BOND 1 7 8 1 2 7 6 1 3 8 3 1 4 3 1 1 5 3 4 1 6 6 5 1 7 6 2 1 8 5 4 1 9 2 9 1 10 9 10 1 11 1 11 1 12 1 12 1 13 1 13 1 14 2 14 1 15 2 15 1 16 3 16 1 17 4 17 1 18 4 18 1 19 5 19 1 20 5 20 1 21 6 21 1 22 7 22 1 23 7 23 1 24 8 24 1 25 8 25 1 26 10 26 1 27 10 27 1 28 10 28 1 @MOLECULE FDBF01655 27 27 0 0 0 SMALL GASTEIGER @ATOM 1 C -4.1120 0.3110 -0.8360 C.3 1 UNK -0.0245 2 C1 -3.2400 0.0940 0.4020 C.3 1 UNK -0.0348 3 C2 1.1630 -1.7820 1.3150 C.3 1 UNK -0.0621 4 N -1.8190 0.1250 0.0550 N.4 1 UNK 0.2351 5 C3 -1.0140 0.5240 1.2160 C.3 1 UNK -0.0317 6 C4 0.4710 0.6140 0.8540 C.3 1 UNK -0.0098 7 C5 1.0230 -0.6890 0.2440 C.3 1 UNK -0.0343 8 C6 0.0840 -1.1440 -0.8890 C.3 1 UNK -0.0098 9 C7 -1.3890 -1.1770 -0.4700 C.3 1 UNK -0.0317 10 H -5.1440 0.2837 -0.5546 H 1 UNK 0.0281 11 H1 -3.9164 -0.4616 -1.5499 H 1 UNK 0.0281 12 H2 -3.8855 1.2627 -1.2694 H 1 UNK 0.0281 13 H3 -3.4743 -0.8571 0.8326 H 1 UNK 0.0812 14 H4 -3.4375 0.8806 1.1000 H 1 UNK 0.0812 15 H5 1.5473 -2.6740 0.8661 H 1 UNK 0.0232 16 H6 0.2047 -1.9839 1.7460 H 1 UNK 0.0232 17 H7 1.8345 -1.4491 2.0786 H 1 UNK 0.0232 18 H8 -1.6769 0.8202 -0.6777 H 1 UNK 0.2033 19 H9 -1.1406 -0.1996 1.9940 H 1 UNK 0.0814 20 H10 -1.3430 1.4887 1.5416 H 1 UNK 0.0814 21 H11 0.6016 1.4044 0.1447 H 1 UNK 0.0319 22 H12 1.0104 0.7965 1.7599 H 1 UNK 0.0319 23 H13 1.9999 -0.5095 -0.1540 H 1 UNK 0.0302 24 H14 0.1893 -0.4675 -1.7113 H 1 UNK 0.0319 25 H15 0.3633 -2.1423 -1.1541 H 1 UNK 0.0319 26 H16 -1.5199 -1.9201 0.2887 H 1 UNK 0.0814 27 H17 -1.9817 -1.4089 -1.3301 H 1 UNK 0.0814 @BOND 1 8 9 1 2 8 7 1 3 1 2 1 4 9 4 1 5 4 2 1 6 4 5 1 7 7 6 1 8 7 3 1 9 6 5 1 10 1 10 1 11 1 11 1 12 1 12 1 13 2 13 1 14 2 14 1 15 3 15 1 16 3 16 1 17 3 17 1 18 4 18 1 19 5 19 1 20 5 20 1 21 6 21 1 22 6 22 1 23 7 23 1 24 8 24 1 25 8 25 1 26 9 26 1 27 9 27 1 @MOLECULE FDBF01656 35 36 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.9080 0.9040 -0.1800 C.ar 1 UNK 0.0366 2 C1 2.6780 1.8560 -1.1730 C.ar 1 UNK -0.0403 3 C2 3.2160 3.1360 -1.0510 C.ar 1 UNK -0.0600 4 C3 3.9860 3.4660 0.0650 C.ar 1 UNK -0.0616 5 C4 4.2160 2.5140 1.0590 C.ar 1 UNK -0.0600 6 C5 3.6770 1.2340 0.9360 C.ar 1 UNK -0.0403 7 C6 1.1630 -1.7820 1.3150 C.3 1 UNK -0.0428 8 N -1.8190 0.1250 0.0550 N.4 1 UNK 0.2271 9 C7 -1.0140 0.5240 1.2160 C.3 1 UNK -0.0317 10 C8 0.4710 0.6140 0.8540 C.3 1 UNK 0.0092 11 C9 1.0230 -0.6890 0.2440 C.3 1 UNK 0.0488 12 C10 0.0840 -1.1440 -0.8890 C.3 1 UNK 0.0092 13 C11 -1.3890 -1.1770 -0.4700 C.3 1 UNK -0.0317 14 O 2.7560 -2.6030 -1.1430 O.2 1 UNK -0.2790 15 C12 3.1090 -1.4340 -0.9650 C.2 1 UNK 0.2072 16 N1 2.3450 -0.4330 -0.3070 N.am 1 UNK -0.2678 17 H 2.1090 1.6125 -1.9988 H 1 UNK 0.0636 18 H1 3.0449 3.8398 -1.7861 H 1 UNK 0.0618 19 H2 4.3851 4.4134 0.1552 H 1 UNK 0.0618 20 H3 4.7849 2.7573 1.8849 H 1 UNK 0.0618 21 H4 3.8471 0.5301 1.6713 H 1 UNK 0.0636 22 H5 1.5473 -2.6740 0.8661 H 1 UNK 0.0250 23 H6 0.2047 -1.9839 1.7460 H 1 UNK 0.0250 24 H7 1.8345 -1.4491 2.0786 H 1 UNK 0.0250 25 H8 -2.7980 0.0636 0.3347 H 1 UNK 0.2013 26 H9 -1.6962 0.8241 -0.6776 H 1 UNK 0.2013 27 H10 -1.1406 -0.1996 1.9940 H 1 UNK 0.0814 28 H11 -1.3430 1.4887 1.5416 H 1 UNK 0.0814 29 H12 0.6016 1.4044 0.1447 H 1 UNK 0.0338 30 H13 1.0104 0.7965 1.7599 H 1 UNK 0.0338 31 H14 0.1893 -0.4675 -1.7113 H 1 UNK 0.0338 32 H15 0.3633 -2.1423 -1.1541 H 1 UNK 0.0338 33 H16 -1.5199 -1.9201 0.2887 H 1 UNK 0.0814 34 H17 -1.9817 -1.4089 -1.3301 H 1 UNK 0.0814 35 H18 4.0370 -1.1605 -1.3242 H 1 UNK 0.1257 @BOND 1 2 3 ar 2 2 1 ar 3 14 15 2 4 3 4 ar 5 15 16 am 6 12 13 1 7 12 11 1 8 13 8 1 9 16 1 1 10 16 11 1 11 1 6 ar 12 8 9 1 13 4 5 ar 14 11 10 1 15 11 7 1 16 10 9 1 17 6 5 ar 18 2 17 1 19 3 18 1 20 4 19 1 21 5 20 1 22 6 21 1 23 7 22 1 24 7 23 1 25 7 24 1 26 8 25 1 27 8 26 1 28 9 27 1 29 9 28 1 30 10 29 1 31 10 30 1 32 12 31 1 33 12 32 1 34 13 33 1 35 13 34 1 36 15 35 1 @MOLECULE FDBF01657 31 31 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.1630 -1.7820 1.3150 C.3 1 UNK -0.0433 2 N -1.8190 0.1250 0.0550 N.4 1 UNK 0.2271 3 C1 -1.0140 0.5240 1.2160 C.3 1 UNK -0.0317 4 C2 0.4710 0.6140 0.8540 C.3 1 UNK 0.0087 5 C3 1.0230 -0.6890 0.2440 C.3 1 UNK 0.0414 6 C4 0.0840 -1.1440 -0.8890 C.3 1 UNK 0.0087 7 C5 -1.3890 -1.1770 -0.4700 C.3 1 UNK -0.0317 8 O 2.7560 -2.6030 -1.1430 O.2 1 UNK -0.2758 9 C6 3.1090 -1.4340 -0.9650 C.2 1 UNK 0.2132 10 N1 2.3450 -0.4330 -0.3070 N.am 1 UNK -0.3097 11 C7 4.4920 -0.9950 -1.4380 C.3 1 UNK 0.0211 12 C8 5.2530 -2.1040 -2.1470 C.3 1 UNK -0.0570 13 H 1.5473 -2.6740 0.8661 H 1 UNK 0.0250 14 H1 0.2047 -1.9839 1.7460 H 1 UNK 0.0250 15 H2 1.8345 -1.4491 2.0786 H 1 UNK 0.0250 16 H3 -2.7980 0.0636 0.3347 H 1 UNK 0.2013 17 H4 -1.6962 0.8241 -0.6776 H 1 UNK 0.2013 18 H5 -1.1406 -0.1996 1.9940 H 1 UNK 0.0814 19 H6 -1.3430 1.4887 1.5416 H 1 UNK 0.0814 20 H7 0.6016 1.4044 0.1447 H 1 UNK 0.0338 21 H8 1.0104 0.7965 1.7599 H 1 UNK 0.0338 22 H9 0.1893 -0.4675 -1.7113 H 1 UNK 0.0338 23 H10 0.3633 -2.1423 -1.1541 H 1 UNK 0.0338 24 H11 -1.5199 -1.9201 0.2887 H 1 UNK 0.0814 25 H12 -1.9817 -1.4089 -1.3301 H 1 UNK 0.0814 26 H13 2.7257 0.4708 -0.2204 H 1 UNK 0.1492 27 H14 4.3771 -0.1734 -2.1138 H 1 UNK 0.0356 28 H15 5.0564 -0.7209 -0.5713 H 1 UNK 0.0356 29 H16 4.7145 -2.4032 -3.0219 H 1 UNK 0.0234 30 H17 5.3582 -2.9413 -1.4892 H 1 UNK 0.0234 31 H18 6.2218 -1.7479 -2.4289 H 1 UNK 0.0234 @BOND 1 12 11 1 2 11 9 1 3 8 9 2 4 9 10 am 5 6 7 1 6 6 5 1 7 7 2 1 8 10 5 1 9 2 3 1 10 5 4 1 11 5 1 1 12 4 3 1 13 1 13 1 14 1 14 1 15 1 15 1 16 2 16 1 17 2 17 1 18 3 18 1 19 3 19 1 20 4 20 1 21 4 21 1 22 6 22 1 23 6 23 1 24 7 24 1 25 7 25 1 26 10 26 1 27 11 27 1 28 11 28 1 29 12 29 1 30 12 30 1 31 12 31 1 @MOLECULE FDBF01658 29 29 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.1630 -1.7820 1.3150 C.3 1 UNK 0.0689 2 N -1.8190 0.1250 0.0550 N.4 1 UNK 0.2271 3 C1 -1.0140 0.5240 1.2160 C.3 1 UNK -0.0316 4 C2 0.4710 0.6140 0.8540 C.3 1 UNK 0.0111 5 C3 1.0230 -0.6890 0.2440 C.3 1 UNK 0.0671 6 C4 0.0840 -1.1440 -0.8890 C.3 1 UNK 0.0111 7 C5 -1.3890 -1.1770 -0.4700 C.3 1 UNK -0.0316 8 O 2.7560 -2.6030 -1.1430 O.2 1 UNK -0.2795 9 C6 3.1090 -1.4340 -0.9650 C.2 1 UNK 0.2004 10 N1 2.3450 -0.4330 -0.3070 N.am 1 UNK -0.3097 11 O1 2.0410 -1.3100 2.3170 O.3 1 UNK -0.3809 12 C7 2.2260 -2.2690 3.3540 C.3 1 UNK 0.0365 13 H 1.5616 -2.6718 0.8742 H 1 UNK 0.0581 14 H1 0.2069 -2.0083 1.7387 H 1 UNK 0.0581 15 H2 -2.7980 0.0636 0.3347 H 1 UNK 0.2013 16 H3 -1.6962 0.8241 -0.6776 H 1 UNK 0.2013 17 H4 -1.1406 -0.1996 1.9940 H 1 UNK 0.0814 18 H5 -1.3430 1.4887 1.5416 H 1 UNK 0.0814 19 H6 0.6016 1.4044 0.1447 H 1 UNK 0.0338 20 H7 1.0104 0.7965 1.7599 H 1 UNK 0.0338 21 H8 0.1893 -0.4675 -1.7113 H 1 UNK 0.0338 22 H9 0.3633 -2.1423 -1.1541 H 1 UNK 0.0338 23 H10 -1.5199 -1.9201 0.2887 H 1 UNK 0.0814 24 H11 -1.9817 -1.4089 -1.3301 H 1 UNK 0.0814 25 H12 4.0370 -1.1605 -1.3242 H 1 UNK 0.1251 26 H13 2.7257 0.4708 -0.2204 H 1 UNK 0.1491 27 H14 2.8949 -1.8741 4.0898 H 1 UNK 0.0523 28 H15 2.6390 -3.1656 2.9411 H 1 UNK 0.0523 29 H16 1.2830 -2.4877 3.8100 H 1 UNK 0.0523 @BOND 1 8 9 2 2 9 10 am 3 6 7 1 4 6 5 1 5 7 2 1 6 10 5 1 7 2 3 1 8 5 4 1 9 5 1 1 10 4 3 1 11 1 11 1 12 11 12 1 13 1 13 1 14 1 14 1 15 2 15 1 16 2 16 1 17 3 17 1 18 3 18 1 19 4 19 1 20 4 20 1 21 6 21 1 22 6 22 1 23 7 23 1 24 7 24 1 25 9 25 1 26 10 26 1 27 12 27 1 28 12 28 1 29 12 29 1 @MOLECULE FDBF01659 32 32 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.2400 0.0940 0.4020 C.3 1 UNK -0.0431 2 C1 1.1630 -1.7820 1.3150 C.3 1 UNK 0.0689 3 N -1.8190 0.1250 0.0550 N.4 1 UNK 0.2332 4 C2 -1.0140 0.5240 1.2160 C.3 1 UNK -0.0301 5 C3 0.4710 0.6140 0.8540 C.3 1 UNK 0.0111 6 C4 1.0230 -0.6890 0.2440 C.3 1 UNK 0.0671 7 C5 0.0840 -1.1440 -0.8890 C.3 1 UNK 0.0111 8 C6 -1.3890 -1.1770 -0.4700 C.3 1 UNK -0.0301 9 O 2.7560 -2.6030 -1.1430 O.2 1 UNK -0.2795 10 C7 3.1090 -1.4340 -0.9650 C.2 1 UNK 0.2004 11 N1 2.3450 -0.4330 -0.3070 N.am 1 UNK -0.3097 12 O1 2.0410 -1.3100 2.3170 O.3 1 UNK -0.3809 13 C8 2.2260 -2.2690 3.3540 C.3 1 UNK 0.0365 14 H -3.8101 -0.1983 -0.4550 H 1 UNK 0.0777 15 H1 -3.5503 1.0667 0.7219 H 1 UNK 0.0777 16 H2 -3.3988 -0.6091 1.1928 H 1 UNK 0.0777 17 H3 1.5616 -2.6718 0.8742 H 1 UNK 0.0581 18 H4 0.2069 -2.0083 1.7387 H 1 UNK 0.0581 19 H5 -1.6769 0.8202 -0.6777 H 1 UNK 0.2030 20 H6 -1.1406 -0.1996 1.9940 H 1 UNK 0.0815 21 H7 -1.3430 1.4887 1.5416 H 1 UNK 0.0815 22 H8 0.6016 1.4044 0.1447 H 1 UNK 0.0338 23 H9 1.0104 0.7965 1.7599 H 1 UNK 0.0338 24 H10 0.1893 -0.4675 -1.7113 H 1 UNK 0.0338 25 H11 0.3633 -2.1423 -1.1541 H 1 UNK 0.0338 26 H12 -1.5199 -1.9201 0.2887 H 1 UNK 0.0815 27 H13 -1.9817 -1.4089 -1.3301 H 1 UNK 0.0815 28 H14 4.0370 -1.1605 -1.3242 H 1 UNK 0.1251 29 H15 2.7257 0.4708 -0.2204 H 1 UNK 0.1491 30 H16 2.8949 -1.8741 4.0898 H 1 UNK 0.0523 31 H17 2.6390 -3.1656 2.9411 H 1 UNK 0.0523 32 H18 1.2830 -2.4877 3.8100 H 1 UNK 0.0523 @BOND 1 9 10 2 2 10 11 am 3 7 8 1 4 7 6 1 5 8 3 1 6 11 6 1 7 3 1 1 8 3 4 1 9 6 5 1 10 6 2 1 11 5 4 1 12 2 12 1 13 12 13 1 14 1 14 1 15 1 15 1 16 1 16 1 17 2 17 1 18 2 18 1 19 3 19 1 20 4 20 1 21 4 21 1 22 5 22 1 23 5 23 1 24 7 24 1 25 7 25 1 26 8 26 1 27 8 27 1 28 10 28 1 29 11 29 1 30 13 30 1 31 13 31 1 32 13 32 1 @MOLECULE FDBF01660 38 39 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.9080 0.9040 -0.1800 C.ar 1 UNK 0.0366 2 C1 2.6780 1.8560 -1.1730 C.ar 1 UNK -0.0403 3 C2 3.2160 3.1360 -1.0510 C.ar 1 UNK -0.0600 4 C3 3.9860 3.4660 0.0650 C.ar 1 UNK -0.0616 5 C4 4.2160 2.5140 1.0590 C.ar 1 UNK -0.0600 6 C5 3.6770 1.2340 0.9360 C.ar 1 UNK -0.0403 7 C6 -3.2400 0.0940 0.4020 C.3 1 UNK -0.0431 8 C7 1.1630 -1.7820 1.3150 C.3 1 UNK -0.0428 9 N -1.8190 0.1250 0.0550 N.4 1 UNK 0.2332 10 C8 -1.0140 0.5240 1.2160 C.3 1 UNK -0.0302 11 C9 0.4710 0.6140 0.8540 C.3 1 UNK 0.0093 12 C10 1.0230 -0.6890 0.2440 C.3 1 UNK 0.0488 13 C11 0.0840 -1.1440 -0.8890 C.3 1 UNK 0.0093 14 C12 -1.3890 -1.1770 -0.4700 C.3 1 UNK -0.0302 15 O 2.7560 -2.6030 -1.1430 O.2 1 UNK -0.2790 16 C13 3.1090 -1.4340 -0.9650 C.2 1 UNK 0.2072 17 N1 2.3450 -0.4330 -0.3070 N.am 1 UNK -0.2678 18 H 2.1090 1.6125 -1.9988 H 1 UNK 0.0636 19 H1 3.0449 3.8398 -1.7861 H 1 UNK 0.0618 20 H2 4.3851 4.4134 0.1552 H 1 UNK 0.0618 21 H3 4.7849 2.7573 1.8849 H 1 UNK 0.0618 22 H4 3.8471 0.5301 1.6713 H 1 UNK 0.0636 23 H5 -3.8101 -0.1983 -0.4550 H 1 UNK 0.0777 24 H6 -3.5503 1.0667 0.7219 H 1 UNK 0.0777 25 H7 -3.3988 -0.6091 1.1928 H 1 UNK 0.0777 26 H8 1.5473 -2.6740 0.8661 H 1 UNK 0.0250 27 H9 0.2047 -1.9839 1.7460 H 1 UNK 0.0250 28 H10 1.8345 -1.4491 2.0786 H 1 UNK 0.0250 29 H11 -1.6769 0.8202 -0.6777 H 1 UNK 0.2030 30 H12 -1.1406 -0.1996 1.9940 H 1 UNK 0.0815 31 H13 -1.3430 1.4887 1.5416 H 1 UNK 0.0815 32 H14 0.6016 1.4044 0.1447 H 1 UNK 0.0338 33 H15 1.0104 0.7965 1.7599 H 1 UNK 0.0338 34 H16 0.1893 -0.4675 -1.7113 H 1 UNK 0.0338 35 H17 0.3633 -2.1423 -1.1541 H 1 UNK 0.0338 36 H18 -1.5199 -1.9201 0.2887 H 1 UNK 0.0815 37 H19 -1.9817 -1.4089 -1.3301 H 1 UNK 0.0815 38 H20 4.0370 -1.1605 -1.3242 H 1 UNK 0.1257 @BOND 1 2 3 ar 2 2 1 ar 3 15 16 2 4 3 4 ar 5 16 17 am 6 13 14 1 7 13 12 1 8 14 9 1 9 17 1 1 10 17 12 1 11 1 6 ar 12 9 7 1 13 9 10 1 14 4 5 ar 15 12 11 1 16 12 8 1 17 11 10 1 18 6 5 ar 19 2 18 1 20 3 19 1 21 4 20 1 22 5 21 1 23 6 22 1 24 7 23 1 25 7 24 1 26 7 25 1 27 8 26 1 28 8 27 1 29 8 28 1 30 9 29 1 31 10 30 1 32 10 31 1 33 11 32 1 34 11 33 1 35 13 34 1 36 13 35 1 37 14 36 1 38 14 37 1 39 16 38 1 @MOLECULE FDBF01661 31 31 0 0 0 SMALL GASTEIGER @ATOM 1 C -4.1120 0.3110 -0.8360 C.3 1 UNK -0.0245 2 C1 -3.2400 0.0940 0.4020 C.3 1 UNK -0.0348 3 C2 1.1630 -1.7820 1.3150 C.3 1 UNK -0.0434 4 N -1.8190 0.1250 0.0550 N.4 1 UNK 0.2351 5 C3 -1.0140 0.5240 1.2160 C.3 1 UNK -0.0299 6 C4 0.4710 0.6140 0.8540 C.3 1 UNK 0.0087 7 C5 1.0230 -0.6890 0.2440 C.3 1 UNK 0.0411 8 C6 0.0840 -1.1440 -0.8890 C.3 1 UNK 0.0087 9 C7 -1.3890 -1.1770 -0.4700 C.3 1 UNK -0.0299 10 O 2.7560 -2.6030 -1.1430 O.2 1 UNK -0.2795 11 C8 3.1090 -1.4340 -0.9650 C.2 1 UNK 0.2004 12 N1 2.3450 -0.4330 -0.3070 N.am 1 UNK -0.3122 13 H -5.1440 0.2837 -0.5546 H 1 UNK 0.0281 14 H1 -3.9164 -0.4616 -1.5499 H 1 UNK 0.0281 15 H2 -3.8855 1.2627 -1.2694 H 1 UNK 0.0281 16 H3 -3.4743 -0.8571 0.8326 H 1 UNK 0.0812 17 H4 -3.4375 0.8806 1.1000 H 1 UNK 0.0812 18 H5 1.5473 -2.6740 0.8661 H 1 UNK 0.0250 19 H6 0.2047 -1.9839 1.7460 H 1 UNK 0.0250 20 H7 1.8345 -1.4491 2.0786 H 1 UNK 0.0250 21 H8 -1.6769 0.8202 -0.6777 H 1 UNK 0.2033 22 H9 -1.1406 -0.1996 1.9940 H 1 UNK 0.0815 23 H10 -1.3430 1.4887 1.5416 H 1 UNK 0.0815 24 H11 0.6016 1.4044 0.1447 H 1 UNK 0.0338 25 H12 1.0104 0.7965 1.7599 H 1 UNK 0.0338 26 H13 0.1893 -0.4675 -1.7113 H 1 UNK 0.0338 27 H14 0.3633 -2.1423 -1.1541 H 1 UNK 0.0338 28 H15 -1.5199 -1.9201 0.2887 H 1 UNK 0.0815 29 H16 -1.9817 -1.4089 -1.3301 H 1 UNK 0.0815 30 H17 4.0370 -1.1605 -1.3242 H 1 UNK 0.1251 31 H18 2.7257 0.4708 -0.2204 H 1 UNK 0.1490 @BOND 1 10 11 2 2 11 12 am 3 8 9 1 4 8 7 1 5 1 2 1 6 9 4 1 7 12 7 1 8 4 2 1 9 4 5 1 10 7 6 1 11 7 3 1 12 6 5 1 13 1 13 1 14 1 14 1 15 1 15 1 16 2 16 1 17 2 17 1 18 3 18 1 19 3 19 1 20 3 20 1 21 4 21 1 22 5 22 1 23 5 23 1 24 6 24 1 25 6 25 1 26 8 26 1 27 8 27 1 28 9 28 1 29 9 29 1 30 11 30 1 31 12 31 1 @MOLECULE FDBF01662 34 34 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.4920 -0.9950 -1.4380 C.3 1 UNK 0.0211 2 C1 5.2530 -2.1040 -2.1470 C.3 1 UNK -0.0570 3 C2 -3.2400 0.0940 0.4020 C.3 1 UNK -0.0431 4 C3 1.1630 -1.7820 1.3150 C.3 1 UNK -0.0433 5 N -1.8190 0.1250 0.0550 N.4 1 UNK 0.2332 6 C4 -1.0140 0.5240 1.2160 C.3 1 UNK -0.0302 7 C5 0.4710 0.6140 0.8540 C.3 1 UNK 0.0087 8 C6 1.0230 -0.6890 0.2440 C.3 1 UNK 0.0414 9 C7 0.0840 -1.1440 -0.8890 C.3 1 UNK 0.0087 10 C8 -1.3890 -1.1770 -0.4700 C.3 1 UNK -0.0302 11 O 2.7560 -2.6030 -1.1430 O.2 1 UNK -0.2758 12 C9 3.1090 -1.4340 -0.9650 C.2 1 UNK 0.2132 13 N1 2.3450 -0.4330 -0.3070 N.am 1 UNK -0.3097 14 H 4.3771 -0.1734 -2.1138 H 1 UNK 0.0356 15 H1 5.0564 -0.7209 -0.5713 H 1 UNK 0.0356 16 H2 4.7145 -2.4032 -3.0219 H 1 UNK 0.0234 17 H3 5.3582 -2.9413 -1.4892 H 1 UNK 0.0234 18 H4 6.2218 -1.7479 -2.4289 H 1 UNK 0.0234 19 H5 -3.8101 -0.1983 -0.4550 H 1 UNK 0.0777 20 H6 -3.5503 1.0667 0.7219 H 1 UNK 0.0777 21 H7 -3.3988 -0.6091 1.1928 H 1 UNK 0.0777 22 H8 1.5473 -2.6740 0.8661 H 1 UNK 0.0250 23 H9 0.2047 -1.9839 1.7460 H 1 UNK 0.0250 24 H10 1.8345 -1.4491 2.0786 H 1 UNK 0.0250 25 H11 -1.6769 0.8202 -0.6777 H 1 UNK 0.2030 26 H12 -1.1406 -0.1996 1.9940 H 1 UNK 0.0815 27 H13 -1.3430 1.4887 1.5416 H 1 UNK 0.0815 28 H14 0.6016 1.4044 0.1447 H 1 UNK 0.0338 29 H15 1.0104 0.7965 1.7599 H 1 UNK 0.0338 30 H16 0.1893 -0.4675 -1.7113 H 1 UNK 0.0338 31 H17 0.3633 -2.1423 -1.1541 H 1 UNK 0.0338 32 H18 -1.5199 -1.9201 0.2887 H 1 UNK 0.0815 33 H19 -1.9817 -1.4089 -1.3301 H 1 UNK 0.0815 34 H20 2.7257 0.4708 -0.2204 H 1 UNK 0.1492 @BOND 1 2 1 1 2 1 12 1 3 11 12 2 4 12 13 am 5 9 10 1 6 9 8 1 7 10 5 1 8 13 8 1 9 5 3 1 10 5 6 1 11 8 7 1 12 8 4 1 13 7 6 1 14 1 14 1 15 1 15 1 16 2 16 1 17 2 17 1 18 2 18 1 19 3 19 1 20 3 20 1 21 3 21 1 22 4 22 1 23 4 23 1 24 4 24 1 25 5 25 1 26 6 26 1 27 6 27 1 28 7 28 1 29 7 29 1 30 9 30 1 31 9 31 1 32 10 32 1 33 10 33 1 34 13 34 1 @MOLECULE FDBF01663 34 34 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.4920 -0.9950 -1.4380 C.3 1 UNK 0.0211 2 C1 5.2530 -2.1040 -2.1470 C.3 1 UNK -0.0570 3 C2 -4.1120 0.3110 -0.8360 C.3 1 UNK -0.0245 4 C3 -3.2400 0.0940 0.4020 C.3 1 UNK -0.0348 5 N -1.8190 0.1250 0.0550 N.4 1 UNK 0.2351 6 C4 -1.0140 0.5240 1.2160 C.3 1 UNK -0.0302 7 C5 0.4710 0.6140 0.8540 C.3 1 UNK 0.0061 8 C6 1.0230 -0.6890 0.2440 C.3 1 UNK 0.0327 9 C7 0.0840 -1.1440 -0.8890 C.3 1 UNK 0.0061 10 C8 -1.3890 -1.1770 -0.4700 C.3 1 UNK -0.0302 11 O 2.7560 -2.6030 -1.1430 O.2 1 UNK -0.2758 12 C9 3.1090 -1.4340 -0.9650 C.2 1 UNK 0.2130 13 N1 2.3450 -0.4330 -0.3070 N.am 1 UNK -0.3121 14 H 4.3771 -0.1734 -2.1138 H 1 UNK 0.0356 15 H1 5.0564 -0.7209 -0.5713 H 1 UNK 0.0356 16 H2 4.7145 -2.4032 -3.0219 H 1 UNK 0.0234 17 H3 5.3582 -2.9413 -1.4892 H 1 UNK 0.0234 18 H4 6.2218 -1.7479 -2.4289 H 1 UNK 0.0234 19 H5 -5.1440 0.2837 -0.5546 H 1 UNK 0.0281 20 H6 -3.9164 -0.4616 -1.5499 H 1 UNK 0.0281 21 H7 -3.8855 1.2627 -1.2694 H 1 UNK 0.0281 22 H8 -3.4743 -0.8571 0.8326 H 1 UNK 0.0812 23 H9 -3.4375 0.8806 1.1000 H 1 UNK 0.0812 24 H10 -1.6769 0.8202 -0.6777 H 1 UNK 0.2033 25 H11 -1.1406 -0.1996 1.9940 H 1 UNK 0.0815 26 H12 -1.3430 1.4887 1.5416 H 1 UNK 0.0815 27 H13 0.6016 1.4044 0.1447 H 1 UNK 0.0335 28 H14 1.0104 0.7965 1.7599 H 1 UNK 0.0335 29 H15 1.0849 -1.4483 0.9953 H 1 UNK 0.0502 30 H16 0.1893 -0.4675 -1.7113 H 1 UNK 0.0335 31 H17 0.3633 -2.1423 -1.1541 H 1 UNK 0.0335 32 H18 -1.5199 -1.9201 0.2887 H 1 UNK 0.0815 33 H19 -1.9817 -1.4089 -1.3301 H 1 UNK 0.0815 34 H20 2.7257 0.4708 -0.2204 H 1 UNK 0.1490 @BOND 1 2 1 1 2 1 12 1 3 11 12 2 4 12 13 am 5 9 10 1 6 9 8 1 7 3 4 1 8 10 5 1 9 13 8 1 10 5 4 1 11 5 6 1 12 8 7 1 13 7 6 1 14 1 14 1 15 1 15 1 16 2 16 1 17 2 17 1 18 2 18 1 19 3 19 1 20 3 20 1 21 3 21 1 22 4 22 1 23 4 23 1 24 5 24 1 25 6 25 1 26 6 26 1 27 7 27 1 28 7 28 1 29 8 29 1 30 9 30 1 31 9 31 1 32 10 32 1 33 10 33 1 34 13 34 1 @MOLECULE FDBF01664 31 31 0 0 0 SMALL GASTEIGER @ATOM 1 C -4.1120 0.3110 -0.8360 C.3 1 UNK -0.0245 2 C1 -3.2400 0.0940 0.4020 C.3 1 UNK -0.0348 3 C2 1.1630 -1.7820 1.3150 C.3 1 UNK 0.0505 4 N -1.8190 0.1250 0.0550 N.4 1 UNK 0.2351 5 C3 -1.0140 0.5240 1.2160 C.3 1 UNK -0.0316 6 C4 0.4710 0.6140 0.8540 C.3 1 UNK -0.0074 7 C5 1.0230 -0.6890 0.2440 C.3 1 UNK -0.0080 8 C6 0.0840 -1.1440 -0.8890 C.3 1 UNK -0.0074 9 C7 -1.3890 -1.1770 -0.4700 C.3 1 UNK -0.0316 10 O 2.0410 -1.3100 2.3170 O.3 1 UNK -0.3827 11 C8 2.2260 -2.2690 3.3540 C.3 1 UNK 0.0365 12 H -5.1440 0.2837 -0.5546 H 1 UNK 0.0281 13 H1 -3.9164 -0.4616 -1.5499 H 1 UNK 0.0281 14 H2 -3.8855 1.2627 -1.2694 H 1 UNK 0.0281 15 H3 -3.4743 -0.8571 0.8326 H 1 UNK 0.0812 16 H4 -3.4375 0.8806 1.1000 H 1 UNK 0.0812 17 H5 1.5616 -2.6718 0.8742 H 1 UNK 0.0562 18 H6 0.2069 -2.0083 1.7387 H 1 UNK 0.0562 19 H7 -1.6769 0.8202 -0.6777 H 1 UNK 0.2033 20 H8 -1.1406 -0.1996 1.9940 H 1 UNK 0.0814 21 H9 -1.3430 1.4887 1.5416 H 1 UNK 0.0814 22 H10 0.6016 1.4044 0.1447 H 1 UNK 0.0320 23 H11 1.0104 0.7965 1.7599 H 1 UNK 0.0320 24 H12 1.9999 -0.5095 -0.1540 H 1 UNK 0.0327 25 H13 0.1893 -0.4675 -1.7113 H 1 UNK 0.0320 26 H14 0.3633 -2.1423 -1.1541 H 1 UNK 0.0320 27 H15 -1.5199 -1.9201 0.2887 H 1 UNK 0.0814 28 H16 -1.9817 -1.4089 -1.3301 H 1 UNK 0.0814 29 H17 2.8949 -1.8741 4.0898 H 1 UNK 0.0523 30 H18 2.6390 -3.1656 2.9411 H 1 UNK 0.0523 31 H19 1.2830 -2.4877 3.8100 H 1 UNK 0.0523 @BOND 1 8 9 1 2 8 7 1 3 1 2 1 4 9 4 1 5 4 2 1 6 4 5 1 7 7 6 1 8 7 3 1 9 6 5 1 10 3 10 1 11 10 11 1 12 1 12 1 13 1 13 1 14 1 14 1 15 2 15 1 16 2 16 1 17 3 17 1 18 3 18 1 19 4 19 1 20 5 20 1 21 5 21 1 22 6 22 1 23 6 23 1 24 7 24 1 25 8 25 1 26 8 26 1 27 9 27 1 28 9 28 1 29 11 29 1 30 11 30 1 31 11 31 1 @MOLECULE FDBF01665 37 37 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.4920 -0.9950 -1.4380 C.3 1 UNK 0.0211 2 C1 5.2530 -2.1040 -2.1470 C.3 1 UNK -0.0570 3 C2 -4.1120 0.3110 -0.8360 C.3 1 UNK -0.0245 4 C3 -3.2400 0.0940 0.4020 C.3 1 UNK -0.0348 5 C4 1.1630 -1.7820 1.3150 C.3 1 UNK -0.0433 6 N -1.8190 0.1250 0.0550 N.4 1 UNK 0.2351 7 C5 -1.0140 0.5240 1.2160 C.3 1 UNK -0.0299 8 C6 0.4710 0.6140 0.8540 C.3 1 UNK 0.0087 9 C7 1.0230 -0.6890 0.2440 C.3 1 UNK 0.0414 10 C8 0.0840 -1.1440 -0.8890 C.3 1 UNK 0.0087 11 C9 -1.3890 -1.1770 -0.4700 C.3 1 UNK -0.0299 12 O 2.7560 -2.6030 -1.1430 O.2 1 UNK -0.2758 13 C10 3.1090 -1.4340 -0.9650 C.2 1 UNK 0.2132 14 N1 2.3450 -0.4330 -0.3070 N.am 1 UNK -0.3097 15 H 4.3771 -0.1734 -2.1138 H 1 UNK 0.0356 16 H1 5.0564 -0.7209 -0.5713 H 1 UNK 0.0356 17 H2 4.7145 -2.4032 -3.0219 H 1 UNK 0.0234 18 H3 5.3582 -2.9413 -1.4892 H 1 UNK 0.0234 19 H4 6.2218 -1.7479 -2.4289 H 1 UNK 0.0234 20 H5 -5.1440 0.2837 -0.5546 H 1 UNK 0.0281 21 H6 -3.9164 -0.4616 -1.5499 H 1 UNK 0.0281 22 H7 -3.8855 1.2627 -1.2694 H 1 UNK 0.0281 23 H8 -3.4743 -0.8571 0.8326 H 1 UNK 0.0812 24 H9 -3.4375 0.8806 1.1000 H 1 UNK 0.0812 25 H10 1.5473 -2.6740 0.8661 H 1 UNK 0.0250 26 H11 0.2047 -1.9839 1.7460 H 1 UNK 0.0250 27 H12 1.8345 -1.4491 2.0786 H 1 UNK 0.0250 28 H13 -1.6769 0.8202 -0.6777 H 1 UNK 0.2033 29 H14 -1.1406 -0.1996 1.9940 H 1 UNK 0.0815 30 H15 -1.3430 1.4887 1.5416 H 1 UNK 0.0815 31 H16 0.6016 1.4044 0.1447 H 1 UNK 0.0338 32 H17 1.0104 0.7965 1.7599 H 1 UNK 0.0338 33 H18 0.1893 -0.4675 -1.7113 H 1 UNK 0.0338 34 H19 0.3633 -2.1423 -1.1541 H 1 UNK 0.0338 35 H20 -1.5199 -1.9201 0.2887 H 1 UNK 0.0815 36 H21 -1.9817 -1.4089 -1.3301 H 1 UNK 0.0815 37 H22 2.7257 0.4708 -0.2204 H 1 UNK 0.1492 @BOND 1 2 1 1 2 1 13 1 3 12 13 2 4 13 14 am 5 10 11 1 6 10 9 1 7 3 4 1 8 11 6 1 9 14 9 1 10 6 4 1 11 6 7 1 12 9 8 1 13 9 5 1 14 8 7 1 15 1 15 1 16 1 16 1 17 2 17 1 18 2 18 1 19 2 19 1 20 3 20 1 21 3 21 1 22 3 22 1 23 4 23 1 24 4 24 1 25 5 25 1 26 5 26 1 27 5 27 1 28 6 28 1 29 7 29 1 30 7 30 1 31 8 31 1 32 8 32 1 33 10 33 1 34 10 34 1 35 11 35 1 36 11 36 1 37 14 37 1 @MOLECULE FDBF01666 15 15 0 0 0 SMALL GASTEIGER @ATOM 1 S -3.1050 -1.2090 -0.8360 S.3 1 UNK -0.1252 2 C -1.3380 -1.1110 -1.1650 C.3 1 UNK 0.0197 3 C1 -0.7570 -0.7940 0.2050 C.3 1 UNK 0.0583 4 O -1.5840 0.2040 0.8150 O.3 1 UNK -0.3630 5 C2 -2.9510 -0.2050 0.6660 C.3 1 UNK 0.1272 6 C3 -3.8260 1.0330 0.5940 C.3 1 UNK 0.0797 7 O1 -3.4200 1.8190 -0.5140 O.3 1 UNK -0.3916 8 H -1.1191 -0.3328 -1.8659 H 1 UNK 0.0400 9 H1 -0.9377 -2.0036 -1.5986 H 1 UNK 0.0400 10 H2 0.2413 -0.4238 0.0995 H 1 UNK 0.0568 11 H3 -0.7294 -1.6756 0.8107 H 1 UNK 0.0568 12 H4 -3.2659 -0.7963 1.5003 H 1 UNK 0.0736 13 H5 -4.8489 0.7432 0.4732 H 1 UNK 0.0592 14 H6 -3.7268 1.5998 1.4961 H 1 UNK 0.0592 15 H7 -3.5118 1.3009 -1.3289 H 1 UNK 0.2095 @BOND 1 2 1 1 2 2 3 1 3 1 5 1 4 7 6 1 5 3 4 1 6 6 5 1 7 5 4 1 8 2 8 1 9 2 9 1 10 3 10 1 11 3 11 1 12 5 12 1 13 6 13 1 14 6 14 1 15 7 15 1 @MOLECULE FDBF01667 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 S -3.1050 -1.2090 -0.8360 S.3 1 UNK -0.1306 2 C -1.3380 -1.1110 -1.1650 C.3 1 UNK 0.0193 3 C1 -0.7570 -0.7940 0.2050 C.3 1 UNK 0.0578 4 O -1.5840 0.2040 0.8150 O.3 1 UNK -0.3685 5 C2 -2.9510 -0.2050 0.6660 C.3 1 UNK 0.0934 6 H -1.1191 -0.3328 -1.8659 H 1 UNK 0.0399 7 H1 -0.9377 -2.0036 -1.5986 H 1 UNK 0.0399 8 H2 0.2413 -0.4238 0.0995 H 1 UNK 0.0568 9 H3 -0.7294 -1.6756 0.8107 H 1 UNK 0.0568 10 H4 -3.2474 -0.7832 1.5162 H 1 UNK 0.0676 11 H5 -3.5806 0.6569 0.5914 H 1 UNK 0.0676 @BOND 1 1 2 1 2 1 5 1 3 2 3 1 4 3 4 1 5 4 5 1 6 2 6 1 7 2 7 1 8 3 8 1 9 3 9 1 10 5 10 1 11 5 11 1 @MOLECULE FDBF01668 30 30 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.9080 1.0440 -0.4810 C.3 1 UNK 0.0102 2 C1 -2.5480 2.4720 -0.1270 C.3 1 UNK -0.0495 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 0.3025 5 N 0.3620 -0.5880 -0.0890 N.am 1 UNK -0.2755 6 C3 0.7770 -0.0520 1.2120 C.3 1 UNK 0.0564 7 C4 2.0580 0.7780 1.0690 C.3 1 UNK -0.0159 8 N1 3.1190 0.0140 0.3940 N.4 1 UNK 0.2353 9 C5 2.6700 -0.4320 -0.9340 C.3 1 UNK -0.0159 10 C6 1.4190 -1.2990 -0.8050 C.3 1 UNK 0.0564 11 N2 -1.9280 0.1010 0.0410 N.am 1 UNK -0.2995 12 C7 4.3370 0.8150 0.2820 C.3 1 UNK -0.0430 13 H -2.9484 0.9495 -1.5461 H 1 UNK 0.0460 14 H1 -3.8575 0.8186 -0.0422 H 1 UNK 0.0460 15 H2 -1.5997 2.7179 -0.5572 H 1 UNK 0.0245 16 H3 -2.4939 2.5729 0.9369 H 1 UNK 0.0245 17 H4 -3.2961 3.1340 -0.5105 H 1 UNK 0.0245 18 H5 0.9571 -0.8636 1.8856 H 1 UNK 0.0518 19 H6 -0.0015 0.5770 1.5905 H 1 UNK 0.0518 20 H7 1.8423 1.6555 0.4960 H 1 UNK 0.0830 21 H8 2.4015 1.0394 2.0481 H 1 UNK 0.0830 22 H9 3.3277 -0.8110 0.9563 H 1 UNK 0.2032 23 H10 2.4466 0.4232 -1.5370 H 1 UNK 0.0830 24 H11 3.4480 -1.0078 -1.3901 H 1 UNK 0.0830 25 H12 1.6655 -2.1918 -0.2692 H 1 UNK 0.0518 26 H13 1.0659 -1.5370 -1.7866 H 1 UNK 0.0518 27 H14 -2.0391 -0.2883 0.9384 H 1 UNK 0.1502 28 H15 4.1378 1.6868 -0.3056 H 1 UNK 0.0778 29 H16 5.1032 0.2351 -0.1886 H 1 UNK 0.0778 30 H17 4.6613 1.1093 1.2582 H 1 UNK 0.0778 @BOND 1 3 4 2 2 9 10 1 3 9 8 1 4 10 5 1 5 4 5 am 6 4 11 am 7 1 2 1 8 1 11 1 9 5 6 1 10 12 8 1 11 8 7 1 12 7 6 1 13 1 13 1 14 1 14 1 15 2 15 1 16 2 16 1 17 2 17 1 18 6 18 1 19 6 19 1 20 7 20 1 21 7 21 1 22 8 22 1 23 9 23 1 24 9 24 1 25 10 25 1 26 10 26 1 27 11 27 1 28 12 28 1 29 12 29 1 30 12 30 1 @MOLECULE FDBF01669 24 24 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.8970 -0.2530 -1.9880 O.2 1 UNK -0.2529 2 C -0.8240 -0.2450 -0.7520 C.2 1 UNK 0.3000 3 N 0.3620 -0.5880 -0.0890 N.am 1 UNK -0.2757 4 C1 0.7770 -0.0520 1.2120 C.3 1 UNK 0.0564 5 C2 2.0580 0.7780 1.0690 C.3 1 UNK -0.0159 6 N1 3.1190 0.0140 0.3940 N.4 1 UNK 0.2353 7 C3 2.6700 -0.4320 -0.9340 C.3 1 UNK -0.0159 8 C4 1.4190 -1.2990 -0.8050 C.3 1 UNK 0.0564 9 N2 -1.9280 0.1010 0.0410 N.am 1 UNK -0.3132 10 C5 4.3370 0.8150 0.2820 C.3 1 UNK -0.0430 11 H 0.9571 -0.8636 1.8856 H 1 UNK 0.0518 12 H1 -0.0015 0.5770 1.5905 H 1 UNK 0.0518 13 H2 2.3991 1.0626 2.0424 H 1 UNK 0.0830 14 H3 1.8360 1.6416 0.4775 H 1 UNK 0.0830 15 H4 3.3277 -0.8110 0.9563 H 1 UNK 0.2032 16 H5 3.4484 -1.0016 -1.3973 H 1 UNK 0.0830 17 H6 2.4399 0.4258 -1.5307 H 1 UNK 0.0830 18 H7 1.0683 -1.5553 -1.7829 H 1 UNK 0.0518 19 H8 1.6704 -2.1813 -0.2544 H 1 UNK 0.0518 20 H9 -2.7809 0.3487 -0.3838 H 1 UNK 0.1465 21 H10 -1.8500 0.0962 1.0224 H 1 UNK 0.1465 22 H11 4.1378 1.6868 -0.3056 H 1 UNK 0.0778 23 H12 5.1032 0.2351 -0.1886 H 1 UNK 0.0778 24 H13 4.6613 1.1093 1.2582 H 1 UNK 0.0778 @BOND 1 1 2 2 2 2 3 am 3 2 9 am 4 3 4 1 5 3 8 1 6 4 5 1 7 5 6 1 8 6 7 1 9 6 10 1 10 7 8 1 11 4 11 1 12 4 12 1 13 5 13 1 14 5 14 1 15 6 15 1 16 7 16 1 17 7 17 1 18 8 18 1 19 8 19 1 20 9 20 1 21 9 21 1 22 10 22 1 23 10 23 1 24 10 24 1 @MOLECULE FDBF01670 20 20 0 0 0 SMALL GASTEIGER @ATOM 1 F -0.7170 -0.9250 1.9200 F 1 UNK -0.2055 2 C -0.1410 -0.2910 0.8880 C.ar 1 UNK 0.1237 3 C1 -0.9120 0.2190 -0.1560 C.ar 1 UNK -0.0264 4 C2 -0.2960 0.8760 -1.2220 C.ar 1 UNK -0.0588 5 C3 1.0910 1.0220 -1.2430 C.ar 1 UNK -0.0578 6 C4 1.8620 0.5110 -0.1990 C.ar 1 UNK -0.0364 7 C5 1.2460 -0.1450 0.8660 C.ar 1 UNK -0.0227 8 C6 3.3450 0.6680 -0.2220 C.3 1 UNK 0.0209 9 C7 3.9070 1.4790 0.9630 C.3 1 UNK -0.0532 10 O 5.4350 -0.5390 -0.3100 O.co2 1 UNK -0.5492 11 C8 4.0830 -0.6750 -0.2760 C.2 1 UNK 0.0489 12 O1 3.5300 -1.7670 -0.2790 O.co2 1 UNK -0.5492 13 H -1.9382 0.1106 -0.1403 H 1 UNK 0.0646 14 H1 -0.8665 1.2537 -1.9946 H 1 UNK 0.0619 15 H2 1.5468 1.5081 -2.0310 H 1 UNK 0.0620 16 H3 1.8166 -0.5228 1.6385 H 1 UNK 0.0649 17 H4 3.5239 1.2160 -1.1234 H 1 UNK 0.0406 18 H5 3.7362 0.9444 1.8740 H 1 UNK 0.0239 19 H6 3.4166 2.4289 1.0096 H 1 UNK 0.0239 20 H7 4.9581 1.6265 0.8277 H 1 UNK 0.0239 @BOND 1 5 4 ar 2 5 6 ar 3 4 3 ar 4 10 11 ar 5 12 11 ar 6 11 8 1 7 8 6 1 8 8 9 1 9 6 7 ar 10 3 2 ar 11 7 2 ar 12 2 1 1 13 3 13 1 14 4 14 1 15 5 15 1 16 7 16 1 17 8 17 1 18 9 18 1 19 9 19 1 20 9 20 1 @MOLECULE FDBF01671 21 22 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.8200 1.2730 0.0740 C.ar 1 UNK 0.0036 2 C1 -3.3530 1.8710 -1.0650 C.ar 1 UNK -0.0525 3 C2 -3.0070 3.1830 -1.3880 C.ar 1 UNK -0.0611 4 C3 -2.1290 3.8940 -0.5700 C.ar 1 UNK -0.0617 5 C4 -1.5960 3.2920 0.5700 C.ar 1 UNK -0.0611 6 C5 -1.9420 1.9800 0.8920 C.ar 1 UNK -0.0525 7 O -4.2840 -1.7120 1.2970 O.2 1 UNK -0.3593 8 N -4.2350 -0.3280 1.1840 N.ar 1 UNK -0.0781 9 C6 -3.1760 -0.0820 0.4070 C.ar 1 UNK 0.1136 10 C7 -2.5550 -1.2550 0.0250 C.ar 1 UNK 0.0079 11 C8 -3.2600 -2.2560 0.5900 C.ar 1 UNK 0.1348 12 C9 -3.1670 -3.7220 0.6050 C.3 1 UNK -0.0037 13 H -4.0030 1.3443 -1.6692 H 1 UNK 0.0624 14 H1 -3.4005 3.6276 -2.2321 H 1 UNK 0.0618 15 H2 -1.8737 4.8652 -0.8081 H 1 UNK 0.0618 16 H3 -0.9457 3.8175 1.1750 H 1 UNK 0.0618 17 H4 -1.5481 1.5337 1.7350 H 1 UNK 0.0624 18 H5 -1.7190 -1.3470 -0.5730 H 1 UNK 0.0674 19 H6 -2.3278 -4.0322 0.0180 H 1 UNK 0.0309 20 H7 -4.0627 -4.1404 0.1957 H 1 UNK 0.0309 21 H8 -3.0427 -4.0612 1.6122 H 1 UNK 0.0309 @BOND 1 3 2 ar 2 3 4 ar 3 2 1 ar 4 4 5 ar 5 10 9 ar 6 10 11 ar 7 1 9 1 8 1 6 ar 9 9 8 ar 10 5 6 ar 11 11 12 1 12 11 7 ar 13 8 7 ar 14 2 13 1 15 3 14 1 16 4 15 1 17 5 16 1 18 6 17 1 19 10 18 1 20 12 19 1 21 12 20 1 22 12 21 1 @MOLECULE FDBF01672 38 41 0 0 0 SMALL GASTEIGER @ATOM 1 N -2.7280 1.6800 -0.0770 N.4 1 UNK 0.2390 2 C -1.3740 1.1470 0.2260 C.3 1 UNK 0.0096 3 C1 -1.2650 -0.3660 0.0080 C.ar 1 UNK 0.0116 4 C2 -2.4270 -1.1610 -0.0120 C.ar 1 UNK -0.0333 5 C3 -3.7900 -0.5310 0.0700 C.3 1 UNK 0.0132 6 C4 -3.7470 0.8880 0.6290 C.3 1 UNK -0.0275 7 C5 -2.3220 -2.5460 -0.1780 C.ar 1 UNK -0.0579 8 C6 -1.0730 -3.1400 -0.3030 C.ar 1 UNK -0.0609 9 C7 0.0820 -2.3580 -0.2710 C.ar 1 UNK -0.0534 10 C8 0.0160 -0.9630 -0.1080 C.ar 1 UNK -0.0053 11 C9 1.2240 -0.1050 -0.0910 C.ar 1 UNK 0.0310 12 C10 1.0850 1.2770 -0.3400 C.ar 1 UNK -0.0303 13 C11 -0.2860 1.8510 -0.6180 C.3 1 UNK 0.0206 14 C12 2.2100 2.1160 -0.3740 C.ar 1 UNK -0.0541 15 C13 3.4790 1.6000 -0.1290 C.ar 1 UNK -0.0162 16 C14 3.6310 0.2460 0.1470 C.ar 1 UNK 0.1589 17 C15 2.5160 -0.5970 0.1660 C.ar 1 UNK 0.1664 18 O 2.7580 -1.8890 0.5410 O.3 1 UNK -0.5029 19 O1 4.8780 -0.2390 0.4100 O.3 1 UNK -0.5033 20 C16 -2.8680 3.0900 0.3050 C.3 1 UNK -0.0425 21 H -2.8593 1.6118 -1.0862 H 1 UNK 0.2037 22 H1 -1.2152 1.3490 1.2647 H 1 UNK 0.0907 23 H2 -4.4074 -1.1311 0.7052 H 1 UNK 0.0365 24 H3 -4.1824 -0.4764 -0.9239 H 1 UNK 0.0365 25 H4 -4.7044 1.3481 0.5002 H 1 UNK 0.0818 26 H5 -3.4992 0.8468 1.6691 H 1 UNK 0.0818 27 H6 -3.1742 -3.1273 -0.2076 H 1 UNK 0.0620 28 H7 -0.9989 -4.1627 -0.4199 H 1 UNK 0.0618 29 H8 1.0033 -2.8126 -0.3689 H 1 UNK 0.0624 30 H9 -0.2815 2.8942 -0.3800 H 1 UNK 0.0372 31 H10 -0.5114 1.6987 -1.6528 H 1 UNK 0.0372 32 H11 2.0954 3.1204 -0.5817 H 1 UNK 0.0622 33 H12 4.3038 2.2199 -0.1521 H 1 UNK 0.0655 34 H13 2.0542 -2.5066 0.5750 H 1 UNK 0.2923 35 H14 5.6174 0.3363 0.3942 H 1 UNK 0.2923 36 H15 -2.7341 3.1881 1.3620 H 1 UNK 0.0778 37 H16 -3.8434 3.4374 0.0353 H 1 UNK 0.0778 38 H17 -2.1286 3.6725 -0.2038 H 1 UNK 0.0778 @BOND 1 1 2 1 2 1 6 1 3 1 20 1 4 2 3 1 5 2 13 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 14 10 11 1 15 11 12 ar 16 11 17 ar 17 12 13 1 18 12 14 ar 19 14 15 ar 20 15 16 ar 21 16 19 1 22 16 17 ar 23 17 18 1 24 1 21 1 25 2 22 1 26 5 23 1 27 5 24 1 28 6 25 1 29 6 26 1 30 7 27 1 31 8 28 1 32 9 29 1 33 13 30 1 34 13 31 1 35 14 32 1 36 15 33 1 37 18 34 1 38 19 35 1 39 20 36 1 40 20 37 1 41 20 38 1 @MOLECULE FDBF01673 16 17 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.3020 -1.8570 -0.1170 O.3 1 UNK -0.5066 2 O1 -4.3730 0.3260 -1.5000 O.3 1 UNK -0.4525 3 C -3.5070 -0.2360 -0.6130 C.ar 1 UNK 0.1697 4 C1 -2.2750 -0.7780 -0.9170 C.ar 1 UNK 0.0253 5 C2 -1.5350 -1.3060 0.1360 C.ar 1 UNK 0.1206 6 C3 -2.0190 -1.2900 1.4500 C.ar 1 UNK -0.0165 7 C4 -3.2710 -0.7360 1.7300 C.ar 1 UNK -0.0127 8 C5 -3.9920 -0.2160 0.6750 C.ar 1 UNK 0.1665 9 O2 -5.2210 0.3610 0.7550 O.3 1 UNK -0.4526 10 C6 -5.4570 0.7020 -0.6260 C.3 1 UNK 0.2332 11 H 0.0331 -1.8738 -0.9919 H 1 UNK 0.2921 12 H1 -1.9175 -0.7911 -1.8850 H 1 UNK 0.0692 13 H2 -1.4498 -1.6882 2.2132 H 1 UNK 0.0655 14 H3 -3.6432 -0.7165 2.6923 H 1 UNK 0.0656 15 H4 -6.3451 0.2023 -0.9522 H 1 UNK 0.1166 16 H5 -5.5511 1.7666 -0.6778 H 1 UNK 0.1166 @BOND 1 2 10 1 2 2 3 1 3 4 3 ar 4 4 5 ar 5 10 9 1 6 3 8 ar 7 1 5 1 8 5 6 ar 9 8 9 1 10 8 7 ar 11 6 7 ar 12 1 11 1 13 4 12 1 14 6 13 1 15 7 14 1 16 10 15 1 17 10 16 1 @MOLECULE FDBF01674 21 21 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.4310 -1.3240 -1.2020 C.3 1 UNK -0.0576 2 N 3.6670 -3.1820 -0.3810 N.4 1 UNK 0.2272 3 C1 2.2560 -2.9710 -0.7020 C.3 1 UNK -0.0310 4 C2 1.9250 -1.4790 -0.8950 C.3 1 UNK -0.0035 5 C3 2.3480 -0.6680 0.3570 C.3 1 UNK -0.0408 6 C4 3.8090 -0.9860 0.7280 C.3 1 UNK -0.0122 7 C5 4.0390 -2.4900 0.8510 C.3 1 UNK -0.0337 8 H 0.1839 -1.8983 -2.0704 H 1 UNK 0.0234 9 H1 0.2088 -0.2928 -1.3812 H 1 UNK 0.0234 10 H2 -0.1424 -1.6728 -0.3687 H 1 UNK 0.0234 11 H3 4.2390 -2.8272 -1.1474 H 1 UNK 0.2013 12 H4 3.8217 -4.1815 -0.2488 H 1 UNK 0.2013 13 H5 2.0250 -3.4958 -1.6054 H 1 UNK 0.0816 14 H6 1.6725 -3.3357 0.1174 H 1 UNK 0.0816 15 H7 2.4765 -1.0888 -1.7248 H 1 UNK 0.0350 16 H8 1.7109 -0.9259 1.1771 H 1 UNK 0.0271 17 H9 2.2617 0.3766 0.1420 H 1 UNK 0.0271 18 H10 4.0394 -0.5211 1.6638 H 1 UNK 0.0317 19 H11 4.4423 -0.6114 -0.0488 H 1 UNK 0.0317 20 H12 5.0741 -2.6697 1.0538 H 1 UNK 0.0814 21 H13 3.4293 -2.8628 1.6473 H 1 UNK 0.0814 @BOND 1 1 4 1 2 4 3 1 3 4 5 1 4 3 2 1 5 2 7 1 6 5 6 1 7 6 7 1 8 1 8 1 9 1 9 1 10 1 10 1 11 2 11 1 12 2 12 1 13 3 13 1 14 3 14 1 15 4 15 1 16 5 16 1 17 5 17 1 18 6 18 1 19 6 19 1 20 7 20 1 21 7 21 1 @MOLECULE FDBF01675 19 20 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.4310 -1.3240 -1.2020 C.3 1 UNK 0.0788 2 O -0.3020 -1.8570 -0.1170 O.3 1 UNK -0.4950 3 O1 -4.3730 0.3260 -1.5000 O.3 1 UNK -0.4525 4 C1 -3.5070 -0.2360 -0.6130 C.ar 1 UNK 0.1697 5 C2 -2.2750 -0.7780 -0.9170 C.ar 1 UNK 0.0256 6 C3 -1.5350 -1.3060 0.1360 C.ar 1 UNK 0.1238 7 C4 -2.0190 -1.2900 1.4500 C.ar 1 UNK -0.0163 8 C5 -3.2710 -0.7360 1.7300 C.ar 1 UNK -0.0127 9 C6 -3.9920 -0.2160 0.6750 C.ar 1 UNK 0.1665 10 O2 -5.2210 0.3610 0.7550 O.3 1 UNK -0.4526 11 C7 -5.4570 0.7020 -0.6260 C.3 1 UNK 0.2332 12 H 1.3652 -1.8385 -1.2883 H 1 UNK 0.0660 13 H1 0.6114 -0.2829 -1.0334 H 1 UNK 0.0660 14 H2 -0.1289 -1.4472 -2.1055 H 1 UNK 0.0660 15 H3 -1.9175 -0.7911 -1.8850 H 1 UNK 0.0692 16 H4 -1.4498 -1.6882 2.2132 H 1 UNK 0.0655 17 H5 -3.6432 -0.7165 2.6923 H 1 UNK 0.0656 18 H6 -6.3451 0.2023 -0.9522 H 1 UNK 0.1166 19 H7 -5.5511 1.7666 -0.6778 H 1 UNK 0.1166 @BOND 1 3 11 1 2 3 4 1 3 1 2 1 4 5 4 ar 5 5 6 ar 6 11 10 1 7 4 9 ar 8 2 6 1 9 6 7 ar 10 9 10 1 11 9 8 ar 12 7 8 ar 13 1 12 1 14 1 13 1 15 1 14 1 16 5 15 1 17 7 16 1 18 8 17 1 19 11 18 1 20 11 19 1 @MOLECULE FDBF01676 22 22 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.4310 -1.3240 -1.2020 C.3 1 UNK 0.0518 2 O -0.3020 -1.8570 -0.1170 O.3 1 UNK -0.3945 3 N 3.6670 -3.1820 -0.3810 N.4 1 UNK 0.2272 4 C1 2.2560 -2.9710 -0.7020 C.3 1 UNK -0.0287 5 C2 1.9250 -1.4790 -0.8950 C.3 1 UNK 0.0224 6 C3 2.3480 -0.6680 0.3570 C.3 1 UNK -0.0385 7 C4 3.8090 -0.9860 0.7280 C.3 1 UNK -0.0121 8 C5 4.0390 -2.4900 0.8510 C.3 1 UNK -0.0337 9 H 0.1887 -1.8556 -2.0984 H 1 UNK 0.0562 10 H1 0.1878 -0.2911 -1.3397 H 1 UNK 0.0562 11 H2 -0.0740 -2.7927 -0.0014 H 1 UNK 0.2094 12 H3 4.2390 -2.8272 -1.1474 H 1 UNK 0.2013 13 H4 3.8217 -4.1815 -0.2488 H 1 UNK 0.2013 14 H5 2.0250 -3.4958 -1.6054 H 1 UNK 0.0817 15 H6 1.6725 -3.3357 0.1174 H 1 UNK 0.0817 16 H7 2.4765 -1.0888 -1.7248 H 1 UNK 0.0375 17 H8 1.7109 -0.9259 1.1771 H 1 UNK 0.0272 18 H9 2.2617 0.3766 0.1420 H 1 UNK 0.0272 19 H10 4.0394 -0.5211 1.6638 H 1 UNK 0.0317 20 H11 4.4423 -0.6114 -0.0488 H 1 UNK 0.0317 21 H12 5.0741 -2.6697 1.0538 H 1 UNK 0.0814 22 H13 3.4293 -2.8628 1.6473 H 1 UNK 0.0814 @BOND 1 1 5 1 2 1 2 1 3 5 4 1 4 5 6 1 5 4 3 1 6 3 8 1 7 6 7 1 8 7 8 1 9 1 9 1 10 1 10 1 11 2 11 1 12 3 12 1 13 3 13 1 14 4 14 1 15 4 15 1 16 5 16 1 17 6 17 1 18 6 18 1 19 7 19 1 20 7 20 1 21 8 21 1 22 8 22 1 @MOLECULE FDBF01677 35 37 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.4310 -1.3240 -1.2020 C.3 1 UNK 0.0972 2 O -0.3020 -1.8570 -0.1170 O.3 1 UNK -0.4914 3 N 3.6670 -3.1820 -0.3810 N.4 1 UNK 0.2273 4 C1 2.2560 -2.9710 -0.7020 C.3 1 UNK -0.0276 5 C2 1.9250 -1.4790 -0.8950 C.3 1 UNK 0.0334 6 C3 2.3480 -0.6680 0.3570 C.3 1 UNK -0.0374 7 C4 3.8090 -0.9860 0.7280 C.3 1 UNK -0.0120 8 C5 4.0390 -2.4900 0.8510 C.3 1 UNK -0.0336 9 O1 -4.3730 0.3260 -1.5000 O.3 1 UNK -0.4525 10 C6 -3.5070 -0.2360 -0.6130 C.ar 1 UNK 0.1697 11 C7 -2.2750 -0.7780 -0.9170 C.ar 1 UNK 0.0256 12 C8 -1.5350 -1.3060 0.1360 C.ar 1 UNK 0.1242 13 C9 -2.0190 -1.2900 1.4500 C.ar 1 UNK -0.0162 14 C10 -3.2710 -0.7360 1.7300 C.ar 1 UNK -0.0127 15 C11 -3.9920 -0.2160 0.6750 C.ar 1 UNK 0.1665 16 O2 -5.2210 0.3610 0.7550 O.3 1 UNK -0.4526 17 C12 -5.4570 0.7020 -0.6260 C.3 1 UNK 0.2332 18 H 0.1887 -1.8556 -2.0984 H 1 UNK 0.0701 19 H1 0.1878 -0.2911 -1.3397 H 1 UNK 0.0701 20 H2 4.2390 -2.8272 -1.1474 H 1 UNK 0.2013 21 H3 3.8217 -4.1815 -0.2488 H 1 UNK 0.2013 22 H4 2.0250 -3.4958 -1.6054 H 1 UNK 0.0817 23 H5 1.6725 -3.3357 0.1174 H 1 UNK 0.0817 24 H6 2.4765 -1.0888 -1.7248 H 1 UNK 0.0386 25 H7 1.7109 -0.9259 1.1771 H 1 UNK 0.0273 26 H8 2.2617 0.3766 0.1420 H 1 UNK 0.0273 27 H9 4.0394 -0.5211 1.6638 H 1 UNK 0.0317 28 H10 4.4423 -0.6114 -0.0488 H 1 UNK 0.0317 29 H11 5.0741 -2.6697 1.0538 H 1 UNK 0.0814 30 H12 3.4293 -2.8628 1.6473 H 1 UNK 0.0814 31 H13 -1.9175 -0.7911 -1.8850 H 1 UNK 0.0692 32 H14 -1.4498 -1.6882 2.2132 H 1 UNK 0.0655 33 H15 -3.6432 -0.7165 2.6923 H 1 UNK 0.0656 34 H16 -6.3451 0.2023 -0.9522 H 1 UNK 0.1166 35 H17 -5.5511 1.7666 -0.6778 H 1 UNK 0.1166 @BOND 1 9 17 1 2 9 10 1 3 1 5 1 4 1 2 1 5 11 10 ar 6 11 12 ar 7 5 4 1 8 5 6 1 9 4 3 1 10 17 16 1 11 10 15 ar 12 3 8 1 13 2 12 1 14 12 13 ar 15 6 7 1 16 15 16 1 17 15 14 ar 18 7 8 1 19 13 14 ar 20 1 18 1 21 1 19 1 22 3 20 1 23 3 21 1 24 4 22 1 25 4 23 1 26 5 24 1 27 6 25 1 28 6 26 1 29 7 27 1 30 7 28 1 31 8 29 1 32 8 30 1 33 11 31 1 34 13 32 1 35 14 33 1 36 17 34 1 37 17 35 1 @MOLECULE FDBF01678 32 33 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.4310 -1.3240 -1.2020 C.3 1 UNK 0.0524 2 O -0.3020 -1.8570 -0.1170 O.3 1 UNK -0.3945 3 F 1.6250 4.9030 -0.1870 F 1 UNK -0.2055 4 C1 1.7970 3.5810 -0.0580 C.ar 1 UNK 0.1234 5 C2 1.6050 2.9700 1.1820 C.ar 1 UNK -0.0262 6 C3 1.7840 1.5940 1.3160 C.ar 1 UNK -0.0556 7 C4 2.1530 0.8330 0.2110 C.ar 1 UNK -0.0434 8 C5 2.3450 1.4370 -1.0280 C.ar 1 UNK -0.0556 9 C6 2.1670 2.8140 -1.1630 C.ar 1 UNK -0.0262 10 N 3.6670 -3.1820 -0.3810 N.4 1 UNK 0.2273 11 C7 2.2560 -2.9710 -0.7020 C.3 1 UNK -0.0281 12 C8 1.9250 -1.4790 -0.8950 C.3 1 UNK 0.0292 13 C9 2.3480 -0.6680 0.3570 C.3 1 UNK -0.0013 14 C10 3.8090 -0.9860 0.7280 C.3 1 UNK -0.0053 15 C11 4.0390 -2.4900 0.8510 C.3 1 UNK -0.0331 16 H 0.1887 -1.8556 -2.0984 H 1 UNK 0.0562 17 H1 0.1878 -0.2911 -1.3397 H 1 UNK 0.0562 18 H2 -0.0740 -2.7927 -0.0014 H 1 UNK 0.2094 19 H3 1.3306 3.5368 1.9996 H 1 UNK 0.0646 20 H4 1.6432 1.1409 2.2324 H 1 UNK 0.0621 21 H5 2.6182 0.8679 -1.8444 H 1 UNK 0.0621 22 H6 2.3090 3.2652 -2.0802 H 1 UNK 0.0646 23 H7 4.2390 -2.8272 -1.1474 H 1 UNK 0.2013 24 H8 3.8217 -4.1815 -0.2488 H 1 UNK 0.2013 25 H9 2.0250 -3.4958 -1.6054 H 1 UNK 0.0817 26 H10 1.6725 -3.3357 0.1174 H 1 UNK 0.0817 27 H11 2.4765 -1.0888 -1.7248 H 1 UNK 0.0381 28 H12 1.6953 -0.9752 1.1472 H 1 UNK 0.0356 29 H13 4.0394 -0.5211 1.6638 H 1 UNK 0.0323 30 H14 4.4423 -0.6114 -0.0488 H 1 UNK 0.0323 31 H15 5.0741 -2.6697 1.0538 H 1 UNK 0.0814 32 H16 3.4293 -2.8628 1.6473 H 1 UNK 0.0814 @BOND 1 1 12 1 2 1 2 1 3 9 8 ar 4 9 4 ar 5 8 7 ar 6 12 11 1 7 12 13 1 8 11 10 1 9 10 15 1 10 3 4 1 11 4 5 ar 12 7 13 1 13 7 6 ar 14 13 14 1 15 14 15 1 16 5 6 ar 17 1 16 1 18 1 17 1 19 2 18 1 20 5 19 1 21 6 20 1 22 8 21 1 23 9 22 1 24 10 23 1 25 10 24 1 26 11 25 1 27 11 26 1 28 12 27 1 29 13 28 1 30 14 29 1 31 14 30 1 32 15 31 1 33 15 32 1 @MOLECULE FDBF01679 15 16 0 0 0 SMALL GASTEIGER @ATOM 1 O -4.3730 0.3260 -1.5000 O.3 1 UNK -0.4526 2 C -3.5070 -0.2360 -0.6130 C.ar 1 UNK 0.1662 3 C1 -2.2750 -0.7780 -0.9170 C.ar 1 UNK -0.0161 4 C2 -1.5350 -1.3060 0.1360 C.ar 1 UNK -0.0581 5 C3 -2.0190 -1.2900 1.4500 C.ar 1 UNK -0.0581 6 C4 -3.2710 -0.7360 1.7300 C.ar 1 UNK -0.0161 7 C5 -3.9920 -0.2160 0.6750 C.ar 1 UNK 0.1662 8 O1 -5.2210 0.3610 0.7550 O.3 1 UNK -0.4526 9 C6 -5.4570 0.7020 -0.6260 C.3 1 UNK 0.2332 10 H -1.9175 -0.7911 -1.8850 H 1 UNK 0.0655 11 H1 -0.6087 -1.7187 -0.0554 H 1 UNK 0.0619 12 H2 -1.4498 -1.6882 2.2132 H 1 UNK 0.0619 13 H3 -3.6432 -0.7165 2.6923 H 1 UNK 0.0655 14 H4 -6.3451 0.2023 -0.9522 H 1 UNK 0.1166 15 H5 -5.5511 1.7666 -0.6778 H 1 UNK 0.1166 @BOND 1 1 2 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 10 8 9 1 11 3 10 1 12 4 11 1 13 5 12 1 14 6 13 1 15 9 14 1 16 9 15 1 @MOLECULE FDBF01680 20 19 0 0 0 SMALL GASTEIGER @ATOM 1 C 5.1020 0.8250 -0.3520 C.3 1 UNK 0.0594 2 C1 4.4910 1.5470 -1.5640 C.3 1 UNK -0.0499 3 C2 5.2480 1.8260 0.8020 C.3 1 UNK -0.0499 4 C3 6.4730 0.2590 -0.7480 C.3 1 UNK -0.0499 5 O 4.0310 -1.2190 -0.9450 O.3 1 UNK -0.4676 6 C4 4.1830 -0.3230 0.0760 C.2 1 UNK 0.3123 7 O1 3.6570 -0.4140 1.1780 O.2 1 UNK -0.2503 8 C5 3.1830 -2.3470 -0.6800 C.3 1 UNK 0.0817 9 H 4.3852 0.8565 -2.3745 H 1 UNK 0.0240 10 H1 5.1323 2.3503 -1.8612 H 1 UNK 0.0240 11 H2 3.5302 1.9368 -1.2998 H 1 UNK 0.0240 12 H3 5.8904 2.6268 0.5004 H 1 UNK 0.0240 13 H4 5.6696 1.3314 1.6520 H 1 UNK 0.0240 14 H5 4.2858 2.2178 1.0582 H 1 UNK 0.0240 15 H6 6.3530 -0.4361 -1.5526 H 1 UNK 0.0240 16 H7 6.9091 -0.2398 0.0922 H 1 UNK 0.0240 17 H8 7.1124 1.0584 -1.0596 H 1 UNK 0.0240 18 H9 3.1415 -2.9733 -1.5465 H 1 UNK 0.0661 19 H10 2.1982 -2.0043 -0.4401 H 1 UNK 0.0661 20 H11 3.5774 -2.9039 0.1441 H 1 UNK 0.0661 @BOND 1 2 1 1 2 5 8 1 3 5 6 1 4 4 1 1 5 1 6 1 6 1 3 1 7 6 7 2 8 2 9 1 9 2 10 1 10 2 11 1 11 3 12 1 12 3 13 1 13 3 14 1 14 4 15 1 15 4 16 1 16 4 17 1 17 8 18 1 18 8 19 1 19 8 20 1 @MOLECULE FDBF01681 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 0.8426 0.0321 -0.0374 H 1 UNK 0.0713 @BOND 1 7 6 1 2 2 1 2 3 6 1 1 4 6 5 1 5 1 4 1 6 1 3 1 7 6 8 1 @MOLECULE FDBF01682 20 20 0 0 0 SMALL GASTEIGER @ATOM 1 N 5.8920 1.1500 0.4930 N.pl3 1 UNK -0.3580 2 C 2.0990 -0.4430 -0.1850 C.ar 1 UNK 0.0591 3 C1 3.1290 -1.2950 0.1580 C.ar 1 UNK -0.0460 4 C2 4.3970 -0.7620 0.3860 C.ar 1 UNK -0.0403 5 C3 4.6090 0.6110 0.2650 C.ar 1 UNK 0.0246 6 C4 3.5520 1.4520 -0.0840 C.ar 1 UNK -0.0403 7 C5 2.2830 0.9190 -0.3110 C.ar 1 UNK -0.0460 8 O -0.2190 -0.1100 -0.1050 O.3 1 UNK -0.4645 9 C6 0.7490 -1.0110 -0.4290 C.2 1 UNK 0.3389 10 O1 0.5640 -2.1380 -0.8610 O.2 1 UNK -0.2450 11 C7 -1.5610 -0.5390 -0.2940 C.3 1 UNK 0.0820 12 H 6.0410 2.1194 0.4074 H 1 UNK 0.1423 13 H1 6.6387 0.5569 0.7378 H 1 UNK 0.1423 14 H2 2.9634 -2.3100 0.2443 H 1 UNK 0.0626 15 H3 5.1790 -1.3838 0.6444 H 1 UNK 0.0636 16 H4 3.7088 2.4680 -0.1742 H 1 UNK 0.0636 17 H5 1.4947 1.5331 -0.5689 H 1 UNK 0.0626 18 H6 -2.2299 0.2458 -0.0084 H 1 UNK 0.0661 19 H7 -1.7474 -1.4034 0.3085 H 1 UNK 0.0661 20 H8 -1.7159 -0.7824 -1.3244 H 1 UNK 0.0661 @BOND 1 10 9 2 2 9 2 1 3 9 8 1 4 7 2 ar 5 7 6 ar 6 11 8 1 7 2 3 ar 8 6 5 ar 9 3 4 ar 10 5 4 ar 11 5 1 1 12 1 12 1 13 1 13 1 14 3 14 1 15 4 15 1 16 6 16 1 17 7 17 1 18 11 18 1 19 11 19 1 20 11 20 1 @MOLECULE FDBF01683 14 13 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.4970 0.5860 0.1160 C.3 1 UNK -0.0003 2 O -0.2190 -0.1100 -0.1050 O.3 1 UNK -0.4615 3 C1 0.7490 -1.0110 -0.4290 C.2 1 UNK 0.2944 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 0.1316 6 N -3.8930 0.1940 -0.0790 N.4 1 UNK 0.2209 7 H -2.2886 1.4507 -0.4788 H 1 UNK 0.0847 8 H1 -2.3419 0.8022 1.1524 H 1 UNK 0.0847 9 H2 1.7286 -0.7143 -0.2974 H 1 UNK 0.1512 10 H3 -1.7508 -1.4025 0.3088 H 1 UNK 0.0752 11 H4 -1.7214 -0.7891 -1.3219 H 1 UNK 0.0752 12 H5 -4.0530 -0.0148 -1.0645 H 1 UNK 0.1995 13 H6 -4.5042 0.9576 0.2104 H 1 UNK 0.1995 14 H7 -4.0950 -0.6341 0.4812 H 1 UNK 0.1995 @BOND 1 4 3 2 2 3 2 1 3 5 2 1 4 5 1 1 5 6 1 1 6 1 7 1 7 1 8 1 8 3 9 1 9 5 10 1 10 5 11 1 11 6 12 1 12 6 13 1 13 6 14 1 @MOLECULE FDBF01684 23 23 0 0 0 SMALL GASTEIGER @ATOM 1 N 5.8920 1.1500 0.4930 N.pl3 1 UNK -0.3580 2 C 2.0990 -0.4430 -0.1850 C.ar 1 UNK 0.0591 3 C1 3.1290 -1.2950 0.1580 C.ar 1 UNK -0.0460 4 C2 4.3970 -0.7620 0.3860 C.ar 1 UNK -0.0403 5 C3 4.6090 0.6110 0.2650 C.ar 1 UNK 0.0246 6 C4 3.5520 1.4520 -0.0840 C.ar 1 UNK -0.0403 7 C5 2.2830 0.9190 -0.3110 C.ar 1 UNK -0.0460 8 C6 -2.4970 0.5860 0.1160 C.3 1 UNK -0.0306 9 O -0.2190 -0.1100 -0.1050 O.3 1 UNK -0.4614 10 C7 0.7490 -1.0110 -0.4290 C.2 1 UNK 0.3392 11 O1 0.5640 -2.1380 -0.8610 O.2 1 UNK -0.2450 12 C8 -1.5610 -0.5390 -0.2940 C.3 1 UNK 0.0900 13 H 6.0410 2.1194 0.4074 H 1 UNK 0.1423 14 H1 6.6387 0.5569 0.7378 H 1 UNK 0.1423 15 H2 2.9634 -2.3100 0.2443 H 1 UNK 0.0626 16 H3 5.1790 -1.3838 0.6444 H 1 UNK 0.0636 17 H4 3.7088 2.4680 -0.1742 H 1 UNK 0.0636 18 H5 1.4947 1.5331 -0.5689 H 1 UNK 0.0626 19 H6 -3.5112 0.2743 -0.0221 H 1 UNK 0.0262 20 H7 -2.3037 1.4485 -0.4871 H 1 UNK 0.0262 21 H8 -2.3351 0.8273 1.1458 H 1 UNK 0.0262 22 H9 -1.7508 -1.4025 0.3088 H 1 UNK 0.0695 23 H10 -1.7214 -0.7891 -1.3219 H 1 UNK 0.0695 @BOND 1 11 10 2 2 10 2 1 3 10 9 1 4 7 2 ar 5 7 6 ar 6 12 9 1 7 12 8 1 8 2 3 ar 9 6 5 ar 10 3 4 ar 11 5 4 ar 12 5 1 1 13 1 13 1 14 1 14 1 15 3 15 1 16 4 16 1 17 6 17 1 18 7 18 1 19 8 19 1 20 8 20 1 21 8 21 1 22 12 22 1 23 12 23 1 @MOLECULE FDBF01685 16 15 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.3070 0.3500 0.1110 C.3 1 UNK -0.0162 2 C1 -0.9210 0.4120 -0.5450 C.3 1 UNK 0.0146 3 O -1.1130 0.7270 -2.9100 O.co2 1 UNK -0.5442 4 C2 -0.9170 1.3640 -1.7280 C.2 1 UNK 0.0891 5 O1 -0.7350 2.5730 -1.6510 O.co2 1 UNK -0.5442 6 C3 1.4040 0.5690 0.0300 C.3 1 UNK -0.0443 7 N 0.0430 0.9260 0.4170 N.4 1 UNK 0.2309 8 H -3.0184 -0.0275 -0.5934 H 1 UNK 0.0288 9 H1 -2.5988 1.3315 0.4215 H 1 UNK 0.0288 10 H2 -2.2701 -0.2972 0.9623 H 1 UNK 0.0288 11 H3 -0.6705 -0.5761 -0.8702 H 1 UNK 0.0912 12 H4 2.0931 0.9569 0.7508 H 1 UNK 0.0777 13 H5 1.6220 0.9846 -0.9316 H 1 UNK 0.0777 14 H6 1.4948 -0.4963 -0.0129 H 1 UNK 0.0777 15 H7 -0.1579 0.5303 1.3354 H 1 UNK 0.2017 16 H8 -0.0327 1.9428 0.4435 H 1 UNK 0.2017 @BOND 1 3 4 ar 2 4 5 ar 3 4 2 1 4 2 1 1 5 2 7 1 6 6 7 1 7 1 8 1 8 1 9 1 9 1 10 1 10 2 11 1 11 6 12 1 12 6 13 1 13 6 14 1 14 7 15 1 15 7 16 1 @MOLECULE FDBF01686 19 18 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.4180 -0.2000 -0.7980 C.3 1 UNK -0.0598 2 C1 -2.3070 0.3500 0.1110 C.3 1 UNK -0.0071 3 C2 -0.9210 0.4120 -0.5450 C.3 1 UNK 0.0172 4 O -1.1130 0.7270 -2.9100 O.co2 1 UNK -0.5442 5 C3 -0.9170 1.3640 -1.7280 C.2 1 UNK 0.0894 6 O1 -0.7350 2.5730 -1.6510 O.co2 1 UNK -0.5442 7 C4 1.4040 0.5690 0.0300 C.3 1 UNK -0.0443 8 N 0.0430 0.9260 0.4170 N.4 1 UNK 0.2311 9 H -4.3449 -0.2080 -0.2635 H 1 UNK 0.0232 10 H1 -3.1715 -1.1966 -1.0995 H 1 UNK 0.0232 11 H2 -3.5110 0.4218 -1.6638 H 1 UNK 0.0232 12 H3 -2.2402 -0.2780 0.9747 H 1 UNK 0.0321 13 H4 -2.5776 1.3580 0.3468 H 1 UNK 0.0321 14 H5 -0.6705 -0.5761 -0.8702 H 1 UNK 0.0915 15 H6 2.0931 0.9569 0.7508 H 1 UNK 0.0777 16 H7 1.6220 0.9846 -0.9316 H 1 UNK 0.0777 17 H8 1.4948 -0.4963 -0.0129 H 1 UNK 0.0777 18 H9 -0.1579 0.5303 1.3354 H 1 UNK 0.2017 19 H10 -0.0327 1.9428 0.4435 H 1 UNK 0.2017 @BOND 1 4 5 ar 2 5 6 ar 3 5 3 1 4 1 2 1 5 3 2 1 6 3 8 1 7 7 8 1 8 1 9 1 9 1 10 1 10 1 11 1 11 2 12 1 12 2 13 1 13 3 14 1 14 7 15 1 15 7 16 1 16 7 17 1 17 8 18 1 18 8 19 1 @MOLECULE FDBF01687 19 18 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.3070 0.3500 0.1110 C.3 1 UNK -0.0162 2 C1 -0.9210 0.4120 -0.5450 C.3 1 UNK 0.0148 3 O -1.1130 0.7270 -2.9100 O.co2 1 UNK -0.5442 4 C2 -0.9170 1.3640 -1.7280 C.2 1 UNK 0.0891 5 O1 -0.7350 2.5730 -1.6510 O.co2 1 UNK -0.5442 6 C3 2.4230 1.5070 0.6860 C.3 1 UNK -0.0245 7 C4 1.4040 0.5690 0.0300 C.3 1 UNK -0.0360 8 N 0.0430 0.9260 0.4170 N.4 1 UNK 0.2329 9 H -3.0184 -0.0275 -0.5934 H 1 UNK 0.0288 10 H1 -2.5988 1.3315 0.4215 H 1 UNK 0.0288 11 H2 -2.2701 -0.2972 0.9623 H 1 UNK 0.0288 12 H3 -0.6705 -0.5761 -0.8702 H 1 UNK 0.0912 13 H4 3.4111 1.2252 0.3873 H 1 UNK 0.0281 14 H5 2.3386 1.4371 1.7504 H 1 UNK 0.0281 15 H6 2.2308 2.5136 0.3784 H 1 UNK 0.0281 16 H7 1.4960 0.6406 -1.0336 H 1 UNK 0.0811 17 H8 1.6008 -0.4311 0.3557 H 1 UNK 0.0811 18 H9 -0.1579 0.5303 1.3354 H 1 UNK 0.2020 19 H10 -0.0327 1.9428 0.4435 H 1 UNK 0.2020 @BOND 1 3 4 ar 2 4 5 ar 3 4 2 1 4 2 1 1 5 2 8 1 6 7 8 1 7 7 6 1 8 1 9 1 9 1 10 1 10 1 11 1 11 2 12 1 12 6 13 1 13 6 14 1 14 6 15 1 15 7 16 1 16 7 17 1 17 8 18 1 18 8 19 1 @MOLECULE FDBF01691 25 27 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.3740 -0.7340 -0.9770 C.3 1 UNK 0.0133 2 N -1.6920 3.4620 0.5080 N.pl3 1 UNK -0.3414 3 N1 1.5380 0.3940 -0.6370 N.ar 1 UNK -0.3326 4 C1 0.2010 0.4110 -0.3250 C.ar 1 UNK 0.0810 5 C2 -0.7830 -0.5880 -0.2270 C.ar 1 UNK 0.0261 6 C3 -2.0680 -0.1320 0.1290 C.ar 1 UNK 0.0752 7 N2 -2.3430 1.1680 0.3610 N.ar 1 UNK -0.2301 8 C4 -1.3740 2.1140 0.2600 C.ar 1 UNK 0.1445 9 C5 -0.0750 1.7530 -0.0870 C.ar 1 UNK 0.1289 10 N3 1.0500 2.5260 -0.2470 N.ar 1 UNK -0.2323 11 C6 1.9990 1.6790 -0.5770 C.ar 1 UNK 0.0969 12 C7 -3.0680 -1.0930 0.2360 C.ar 1 UNK -0.0356 13 C8 -2.8140 -2.4500 0.0020 C.ar 1 UNK -0.0597 14 C9 -1.5370 -2.8780 -0.3490 C.ar 1 UNK -0.0610 15 C10 -0.5090 -1.9490 -0.4670 C.ar 1 UNK -0.0505 16 H 3.3715 -0.3951 -1.1642 H 1 UNK 0.0456 17 H1 1.9892 -1.2117 -1.8537 H 1 UNK 0.0456 18 H2 2.3805 -1.4307 -0.1649 H 1 UNK 0.0456 19 H3 -0.9948 4.1534 0.4367 H 1 UNK 0.1438 20 H4 -2.6117 3.7138 0.7528 H 1 UNK 0.1438 21 H5 2.9758 1.9517 -0.7680 H 1 UNK 0.1029 22 H6 -4.0225 -0.7980 0.4947 H 1 UNK 0.0639 23 H7 -3.5787 -3.1373 0.0904 H 1 UNK 0.0618 24 H8 -1.3541 -3.8790 -0.5207 H 1 UNK 0.0618 25 H9 0.4424 -2.2526 -0.7270 H 1 UNK 0.0625 @BOND 1 1 3 1 2 3 11 ar 3 3 4 ar 4 11 10 ar 5 15 14 ar 6 15 5 ar 7 14 13 ar 8 4 5 ar 9 4 9 ar 10 10 9 ar 11 5 6 ar 12 9 8 ar 13 13 12 ar 14 6 12 ar 15 6 7 ar 16 8 7 ar 17 8 2 1 18 1 16 1 19 1 17 1 20 1 18 1 21 2 19 1 22 2 20 1 23 11 21 1 24 12 22 1 25 13 23 1 26 14 24 1 27 15 25 1 @MOLECULE FDBF01692 18 18 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.2640 0.2440 0.9010 O.co2 1 UNK -0.5468 2 C 0.6360 -0.7410 0.8090 C.2 1 UNK 0.0746 3 O1 0.5080 -1.7290 0.1010 O.co2 1 UNK -0.5468 4 C1 1.8590 -0.5460 1.6570 C.3 1 UNK 0.1192 5 O2 2.0690 -1.6920 2.4880 O.3 1 UNK -0.3814 6 C2 3.0750 -0.2970 0.7700 C.ar 1 UNK -0.0136 7 C3 3.6130 0.9890 0.6790 C.ar 1 UNK -0.0558 8 C4 4.7250 1.2240 -0.1340 C.ar 1 UNK -0.0614 9 C5 5.3000 0.1740 -0.8540 C.ar 1 UNK -0.0617 10 C6 4.7620 -1.1130 -0.7620 C.ar 1 UNK -0.0614 11 C7 3.6500 -1.3480 0.0500 C.ar 1 UNK -0.0558 12 H 1.7155 0.3075 2.2861 H 1 UNK 0.0706 13 H1 2.2009 -2.4753 1.9313 H 1 UNK 0.2107 14 H2 3.1896 1.7648 1.2117 H 1 UNK 0.0621 15 H3 5.1218 2.1742 -0.2026 H 1 UNK 0.0618 16 H4 6.1216 0.3484 -1.4536 H 1 UNK 0.0618 17 H5 5.1862 -1.8891 -1.2937 H 1 UNK 0.0618 18 H6 3.2528 -2.2980 0.1183 H 1 UNK 0.0621 @BOND 1 9 10 ar 2 9 8 ar 3 10 11 ar 4 8 7 ar 5 11 6 ar 6 3 2 ar 7 7 6 ar 8 6 4 1 9 2 1 ar 10 2 4 1 11 4 5 1 12 4 12 1 13 5 13 1 14 7 14 1 15 8 15 1 16 9 16 1 17 10 17 1 18 11 18 1 @MOLECULE FDBF01693 35 36 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.7050 -1.1890 0.0950 C.3 1 UNK -0.0157 2 N -3.8770 -0.2690 -1.0460 N.4 1 UNK 0.2435 3 C1 -3.7210 1.0610 -0.4230 C.3 1 UNK -0.0157 4 C2 -4.5580 0.9580 0.8680 C.3 1 UNK -0.0044 5 C3 -4.5560 -0.5440 1.2070 C.3 1 UNK -0.0044 6 C4 -2.2600 1.3120 0.0170 C.3 1 UNK 0.0278 7 C5 -1.4250 0.0140 0.0870 C.3 1 UNK 0.1133 8 C6 -2.2460 -1.1900 0.6090 C.3 1 UNK 0.0278 9 C7 -2.9560 -0.5240 -2.1670 C.3 1 UNK -0.0410 10 C8 -5.2360 -0.4020 -1.5960 C.3 1 UNK -0.0410 11 O -0.2640 0.2440 0.9010 O.3 1 UNK -0.4593 12 C9 0.6360 -0.7410 0.8090 C.2 1 UNK 0.3331 13 O1 0.5080 -1.7290 0.1010 O.2 1 UNK -0.2482 14 C10 1.8590 -0.5460 1.6570 C.3 1 UNK 0.1410 15 O2 2.0690 -1.6920 2.4880 O.3 1 UNK -0.3838 16 H -3.9691 -2.1902 -0.1747 H 1 UNK 0.0853 17 H1 -4.0075 1.8390 -1.0995 H 1 UNK 0.0853 18 H2 -5.5556 1.3072 0.7013 H 1 UNK 0.0322 19 H3 -4.1596 1.5556 1.6611 H 1 UNK 0.0322 20 H4 -4.1158 -0.7145 2.1672 H 1 UNK 0.0322 21 H5 -5.5439 -0.9524 1.2522 H 1 UNK 0.0322 22 H6 -2.2679 1.7662 0.9858 H 1 UNK 0.0356 23 H7 -1.8074 1.9474 -0.7153 H 1 UNK 0.0356 24 H8 -1.1212 -0.2433 -0.9062 H 1 UNK 0.0738 25 H9 -2.2603 -1.1561 1.6784 H 1 UNK 0.0356 26 H10 -1.7774 -2.0809 0.2462 H 1 UNK 0.0356 27 H11 -3.1433 0.1809 -2.9499 H 1 UNK 0.0778 28 H12 -3.1098 -1.5164 -2.5363 H 1 UNK 0.0778 29 H13 -1.9459 -0.4217 -1.8291 H 1 UNK 0.0778 30 H14 -5.3534 0.2675 -2.4224 H 1 UNK 0.0778 31 H15 -5.9525 -0.1624 -0.8382 H 1 UNK 0.0778 32 H16 -5.3899 -1.4078 -1.9272 H 1 UNK 0.0778 33 H17 1.7281 0.3189 2.2733 H 1 UNK 0.0674 34 H18 2.7091 -0.4143 1.0206 H 1 UNK 0.0674 35 H19 1.3011 -1.8163 3.0674 H 1 UNK 0.2101 @BOND 1 9 2 1 2 10 2 1 3 2 3 1 4 2 1 1 5 3 6 1 6 3 4 1 7 6 7 1 8 7 8 1 9 7 11 1 10 1 8 1 11 1 5 1 12 13 12 2 13 12 11 1 14 12 14 1 15 4 5 1 16 14 15 1 17 1 16 1 18 3 17 1 19 4 18 1 20 4 19 1 21 5 20 1 22 5 21 1 23 6 22 1 24 6 23 1 25 7 24 1 26 8 25 1 27 8 26 1 28 9 27 1 29 9 28 1 30 9 29 1 31 10 30 1 32 10 31 1 33 10 32 1 34 14 33 1 35 14 34 1 36 15 35 1 @MOLECULE FDBF01694 35 36 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.7660 4.3470 0.0360 C.ar 1 UNK -0.0251 2 C1 3.7480 5.6650 -0.4300 C.ar 1 UNK -0.0546 3 C2 4.9040 6.4500 -0.4160 C.ar 1 UNK -0.0612 4 C3 6.1010 5.9170 0.0690 C.ar 1 UNK -0.0617 5 C4 6.1340 4.6000 0.5320 C.ar 1 UNK -0.0612 6 C5 4.9720 3.8240 0.5130 C.ar 1 UNK -0.0546 7 N 2.6190 -0.7780 -0.0750 N.4 1 UNK 0.2395 8 C6 1.5870 -0.0210 0.6590 C.3 1 UNK -0.0268 9 C7 1.2860 1.3370 -0.0070 C.3 1 UNK 0.0092 10 C8 2.5310 2.1840 -0.0160 C.2 1 UNK -0.0590 11 C9 3.8230 1.4130 -0.0630 C.3 1 UNK 0.0092 12 C10 3.6010 0.0670 -0.7820 C.3 1 UNK -0.0268 13 C11 2.4910 3.5260 0.0150 C.2 1 UNK -0.0550 14 C12 1.9570 -1.6410 -1.0650 C.3 1 UNK -0.0415 15 C13 3.3340 -1.6320 0.8840 C.3 1 UNK -0.0415 16 H 2.8672 6.0644 -0.7900 H 1 UNK 0.0623 17 H1 4.8736 7.4214 -0.7632 H 1 UNK 0.0618 18 H2 6.9566 6.4938 0.0850 H 1 UNK 0.0618 19 H3 7.0162 4.1999 0.8881 H 1 UNK 0.0618 20 H4 5.0043 2.8512 0.8559 H 1 UNK 0.0623 21 H5 1.9300 0.1521 1.6577 H 1 UNK 0.0818 22 H6 0.6865 -0.5989 0.6547 H 1 UNK 0.0818 23 H7 0.9584 1.1752 -1.0127 H 1 UNK 0.0362 24 H8 0.5189 1.8399 0.5439 H 1 UNK 0.0362 25 H9 4.5575 1.9823 -0.5933 H 1 UNK 0.0362 26 H10 4.1617 1.2292 0.9352 H 1 UNK 0.0362 27 H11 3.2436 0.2584 -1.7722 H 1 UNK 0.0818 28 H12 4.5343 -0.4558 -0.8037 H 1 UNK 0.0818 29 H13 1.5777 4.0065 0.0247 H 1 UNK 0.0623 30 H14 1.4309 -1.0342 -1.7720 H 1 UNK 0.0778 31 H15 1.2662 -2.2894 -0.5677 H 1 UNK 0.0778 32 H16 2.6923 -2.2272 -1.5755 H 1 UNK 0.0778 33 H17 4.0885 -2.1907 0.3706 H 1 UNK 0.0778 34 H18 2.6430 -2.3062 1.3455 H 1 UNK 0.0778 35 H19 3.7910 -1.0209 1.6341 H 1 UNK 0.0778 @BOND 1 14 7 1 2 12 7 1 3 12 11 1 4 2 3 ar 5 2 1 ar 6 3 4 ar 7 7 8 1 8 7 15 1 9 11 10 1 10 10 9 1 11 10 13 2 12 9 8 1 13 13 1 1 14 1 6 ar 15 4 5 ar 16 6 5 ar 17 2 16 1 18 3 17 1 19 4 18 1 20 5 19 1 21 6 20 1 22 8 21 1 23 8 22 1 24 9 23 1 25 9 24 1 26 11 25 1 27 11 26 1 28 12 27 1 29 12 28 1 30 13 29 1 31 14 30 1 32 14 31 1 33 14 32 1 34 15 33 1 35 15 34 1 36 15 35 1 @MOLECULE FDBF01695 25 25 0 0 0 SMALL GASTEIGER @ATOM 1 N 2.6190 -0.7780 -0.0750 N.4 1 UNK 0.2395 2 C 1.5870 -0.0210 0.6590 C.3 1 UNK -0.0268 3 C1 1.2860 1.3370 -0.0070 C.3 1 UNK 0.0086 4 C2 2.5310 2.1840 -0.0160 C.2 1 UNK -0.0666 5 C3 3.8230 1.4130 -0.0630 C.3 1 UNK 0.0086 6 C4 3.6010 0.0670 -0.7820 C.3 1 UNK -0.0268 7 C5 2.4910 3.5260 0.0150 C.2 1 UNK -0.0991 8 C6 1.9570 -1.6410 -1.0650 C.3 1 UNK -0.0415 9 C7 3.3340 -1.6320 0.8840 C.3 1 UNK -0.0415 10 H 1.9300 0.1521 1.6577 H 1 UNK 0.0818 11 H1 0.6865 -0.5989 0.6547 H 1 UNK 0.0818 12 H2 0.5175 1.8399 0.5419 H 1 UNK 0.0362 13 H3 0.9605 1.1742 -1.0132 H 1 UNK 0.0362 14 H4 4.1647 1.2310 0.9345 H 1 UNK 0.0362 15 H5 4.5554 1.9823 -0.5963 H 1 UNK 0.0362 16 H6 3.2436 0.2584 -1.7722 H 1 UNK 0.0818 17 H7 4.5343 -0.4558 -0.8037 H 1 UNK 0.0818 18 H8 1.5825 4.0146 0.0468 H 1 UNK 0.0534 19 H9 3.3687 4.0687 0.0070 H 1 UNK 0.0534 20 H10 1.4309 -1.0342 -1.7720 H 1 UNK 0.0778 21 H11 1.2662 -2.2894 -0.5677 H 1 UNK 0.0778 22 H12 2.6923 -2.2272 -1.5755 H 1 UNK 0.0778 23 H13 3.8222 -1.0190 1.6126 H 1 UNK 0.0778 24 H14 4.0632 -2.2183 0.3649 H 1 UNK 0.0778 25 H15 2.6372 -2.2805 1.3727 H 1 UNK 0.0778 @BOND 1 1 2 1 2 1 6 1 3 1 8 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 2 10 1 11 2 11 1 12 3 12 1 13 3 13 1 14 5 14 1 15 5 15 1 16 6 16 1 17 6 17 1 18 7 18 1 19 7 19 1 20 8 20 1 21 8 21 1 22 8 22 1 23 9 23 1 24 9 24 1 25 9 25 1 @MOLECULE FDBF01696 22 22 0 0 0 SMALL GASTEIGER @ATOM 1 C 15.2010 -10.8880 -0.1500 C.3 1 UNK 0.0354 2 C1 16.1060 -11.3390 1.0140 C.3 1 UNK -0.0419 3 C2 15.9990 -12.8660 1.1940 C.3 1 UNK -0.0524 4 C3 16.4370 -13.5760 -0.1030 C.3 1 UNK -0.0530 5 C4 15.5230 -13.1280 -1.2630 C.3 1 UNK -0.0524 6 C5 15.6280 -11.6020 -1.4500 C.3 1 UNK -0.0419 7 N 14.8100 -8.6930 0.7780 N.am 1 UNK -0.3291 8 C6 15.2620 -9.3920 -0.2830 C.2 1 UNK 0.2136 9 O 15.6940 -8.8790 -1.3030 O.2 1 UNK -0.2757 10 H 14.1846 -11.1579 0.0476 H 1 UNK 0.0394 11 H1 15.7958 -10.8521 1.9149 H 1 UNK 0.0272 12 H2 17.1205 -11.0783 0.7955 H 1 UNK 0.0272 13 H3 16.6327 -13.1742 1.9992 H 1 UNK 0.0265 14 H4 14.9847 -13.1259 1.4142 H 1 UNK 0.0265 15 H5 17.4510 -13.3181 -0.3268 H 1 UNK 0.0265 16 H6 16.3607 -14.6356 0.0249 H 1 UNK 0.0265 17 H7 15.8267 -13.6182 -2.1643 H 1 UNK 0.0265 18 H8 14.5102 -13.3875 -1.0355 H 1 UNK 0.0265 19 H9 14.9869 -11.2968 -2.2505 H 1 UNK 0.0272 20 H10 16.6399 -11.3421 -1.6811 H 1 UNK 0.0272 21 H11 14.8205 -7.7087 0.7597 H 1 UNK 0.1449 22 H12 14.4695 -9.1670 1.5709 H 1 UNK 0.1449 @BOND 1 6 5 1 2 6 1 1 3 9 8 2 4 5 4 1 5 8 1 1 6 8 7 am 7 1 2 1 8 4 3 1 9 2 3 1 10 1 10 1 11 2 11 1 12 2 12 1 13 3 13 1 14 3 14 1 15 4 15 1 16 4 16 1 17 5 17 1 18 5 18 1 19 6 19 1 20 6 20 1 21 7 21 1 22 7 22 1 @MOLECULE FDBF01697 27 27 0 0 0 SMALL GASTEIGER @ATOM 1 C 16.3490 -15.1050 0.0770 C.3 1 UNK -0.0439 2 C1 16.7930 -15.8160 -1.2160 C.3 1 UNK -0.0624 3 C2 17.2650 -15.5550 1.2320 C.3 1 UNK -0.0624 4 C3 15.2010 -10.8880 -0.1500 C.3 1 UNK -0.0530 5 C4 16.1060 -11.3390 1.0140 C.3 1 UNK -0.0528 6 C5 15.9990 -12.8660 1.1940 C.3 1 UNK -0.0500 7 C6 16.4370 -13.5760 -0.1030 C.3 1 UNK -0.0387 8 C7 15.5230 -13.1280 -1.2630 C.3 1 UNK -0.0500 9 C8 15.6280 -11.6020 -1.4500 C.3 1 UNK -0.0528 10 H 15.3346 -15.3621 0.2999 H 1 UNK 0.0298 11 H1 17.8076 -15.5564 -1.4354 H 1 UNK 0.0232 12 H2 16.1635 -15.5101 -2.0254 H 1 UNK 0.0232 13 H3 16.7162 -16.8752 -1.0850 H 1 UNK 0.0232 14 H4 18.2782 -15.2961 1.0053 H 1 UNK 0.0232 15 H5 17.1871 -16.6148 1.3569 H 1 UNK 0.0232 16 H6 16.9657 -15.0664 2.1357 H 1 UNK 0.0232 17 H7 14.1843 -11.1354 0.0739 H 1 UNK 0.0265 18 H8 15.2938 -9.8301 -0.2807 H 1 UNK 0.0265 19 H9 15.7958 -10.8521 1.9149 H 1 UNK 0.0265 20 H10 17.1205 -11.0783 0.7955 H 1 UNK 0.0265 21 H11 16.6327 -13.1742 1.9992 H 1 UNK 0.0268 22 H12 14.9847 -13.1259 1.4142 H 1 UNK 0.0268 23 H13 17.4502 -13.3146 -0.3268 H 1 UNK 0.0303 24 H14 15.8267 -13.6182 -2.1643 H 1 UNK 0.0268 25 H15 14.5102 -13.3875 -1.0355 H 1 UNK 0.0268 26 H16 14.9869 -11.2968 -2.2505 H 1 UNK 0.0265 27 H17 16.6399 -11.3421 -1.6811 H 1 UNK 0.0265 @BOND 1 9 8 1 2 9 4 1 3 8 7 1 4 2 1 1 5 4 5 1 6 7 1 1 7 7 6 1 8 1 3 1 9 5 6 1 10 1 10 1 11 2 11 1 12 2 12 1 13 2 13 1 14 3 14 1 15 3 15 1 16 3 16 1 17 4 17 1 18 4 18 1 19 5 19 1 20 5 20 1 21 6 21 1 22 6 22 1 23 7 23 1 24 8 24 1 25 8 25 1 26 9 26 1 27 9 27 1 @MOLECULE FDBF01698 20 20 0 0 0 SMALL GASTEIGER @ATOM 1 C 14.8200 -7.2380 0.7550 C.3 1 UNK -0.0092 2 C1 16.2220 -6.7050 0.8530 C.2 1 UNK 0.0421 3 O 16.6320 -6.3470 1.9890 O.co2 1 UNK -0.5498 4 O1 16.9150 -6.6280 -0.1980 O.co2 1 UNK -0.5498 5 C2 14.0650 -6.6510 -0.4550 C.3 1 UNK -0.0226 6 C3 10.3830 -7.4900 0.1080 C.ar 1 UNK -0.0615 7 C4 10.1980 -8.5430 -0.7920 C.ar 1 UNK -0.0617 8 C5 11.2610 -8.9770 -1.5890 C.ar 1 UNK -0.0615 9 C6 12.5090 -8.3570 -1.4860 C.ar 1 UNK -0.0586 10 C7 12.6960 -7.3120 -0.5790 C.ar 1 UNK -0.0470 11 C8 11.6330 -6.8730 0.2140 C.ar 1 UNK -0.0586 12 H 14.8608 -8.3024 0.6541 H 1 UNK 0.0328 13 H1 14.2946 -6.9547 1.6430 H 1 UNK 0.0328 14 H2 13.9397 -5.5972 -0.3185 H 1 UNK 0.0317 15 H3 14.6282 -6.8343 -1.3461 H 1 UNK 0.0317 16 H4 9.5971 -7.1680 0.6942 H 1 UNK 0.0618 17 H5 9.2760 -9.0004 -0.8682 H 1 UNK 0.0618 18 H6 11.1242 -9.7549 -2.2532 H 1 UNK 0.0618 19 H7 13.2922 -8.6713 -2.0800 H 1 UNK 0.0620 20 H8 11.7703 -6.0943 0.8772 H 1 UNK 0.0620 @BOND 1 8 9 ar 2 8 7 ar 3 9 10 ar 4 7 6 ar 5 10 5 1 6 10 11 ar 7 5 1 1 8 4 2 ar 9 6 11 ar 10 1 2 1 11 2 3 ar 12 1 12 1 13 1 13 1 14 5 14 1 15 5 15 1 16 6 16 1 17 7 17 1 18 8 18 1 19 9 19 1 20 11 20 1 @MOLECULE FDBF01699 31 31 0 0 0 SMALL GASTEIGER @ATOM 1 C 16.3490 -15.1050 0.0770 C.3 1 UNK -0.0439 2 C1 16.7930 -15.8160 -1.2160 C.3 1 UNK -0.0624 3 C2 17.2650 -15.5550 1.2320 C.3 1 UNK -0.0624 4 C3 15.2010 -10.8880 -0.1500 C.3 1 UNK 0.0354 5 C4 16.1060 -11.3390 1.0140 C.3 1 UNK -0.0417 6 C5 15.9990 -12.8660 1.1940 C.3 1 UNK -0.0493 7 C6 16.4370 -13.5760 -0.1030 C.3 1 UNK -0.0387 8 C7 15.5230 -13.1280 -1.2630 C.3 1 UNK -0.0493 9 C8 15.6280 -11.6020 -1.4500 C.3 1 UNK -0.0417 10 N 14.8100 -8.6930 0.7780 N.am 1 UNK -0.3291 11 C9 15.2620 -9.3920 -0.2830 C.2 1 UNK 0.2136 12 O 15.6940 -8.8790 -1.3030 O.2 1 UNK -0.2757 13 H 15.3346 -15.3621 0.2999 H 1 UNK 0.0298 14 H1 17.8076 -15.5564 -1.4354 H 1 UNK 0.0232 15 H2 16.1635 -15.5101 -2.0254 H 1 UNK 0.0232 16 H3 16.7162 -16.8752 -1.0850 H 1 UNK 0.0232 17 H4 18.2782 -15.2961 1.0053 H 1 UNK 0.0232 18 H5 17.1871 -16.6148 1.3569 H 1 UNK 0.0232 19 H6 16.9657 -15.0664 2.1357 H 1 UNK 0.0232 20 H7 14.1846 -11.1579 0.0476 H 1 UNK 0.0394 21 H8 15.7958 -10.8521 1.9149 H 1 UNK 0.0273 22 H9 17.1205 -11.0783 0.7955 H 1 UNK 0.0273 23 H10 16.6327 -13.1742 1.9992 H 1 UNK 0.0268 24 H11 14.9847 -13.1259 1.4142 H 1 UNK 0.0268 25 H12 17.4502 -13.3146 -0.3268 H 1 UNK 0.0303 26 H13 15.8267 -13.6182 -2.1643 H 1 UNK 0.0268 27 H14 14.5102 -13.3875 -1.0355 H 1 UNK 0.0268 28 H15 14.9869 -11.2968 -2.2505 H 1 UNK 0.0273 29 H16 16.6399 -11.3421 -1.6811 H 1 UNK 0.0273 30 H17 14.8205 -7.7087 0.7597 H 1 UNK 0.1449 31 H18 14.4695 -9.1670 1.5709 H 1 UNK 0.1449 @BOND 1 9 8 1 2 9 4 1 3 12 11 2 4 8 7 1 5 2 1 1 6 11 4 1 7 11 10 am 8 4 5 1 9 7 1 1 10 7 6 1 11 1 3 1 12 5 6 1 13 1 13 1 14 2 14 1 15 2 15 1 16 2 16 1 17 3 17 1 18 3 18 1 19 3 19 1 20 4 20 1 21 5 21 1 22 5 22 1 23 6 23 1 24 6 24 1 25 7 25 1 26 8 26 1 27 8 27 1 28 9 28 1 29 9 29 1 30 10 30 1 31 10 31 1 @MOLECULE FDBF01700 17 17 0 0 0 SMALL GASTEIGER @ATOM 1 N -0.9870 -0.9810 -0.0080 N.pl3 1 UNK -0.3506 2 C 0.1860 -0.1860 0.0600 C.2 1 UNK 0.0343 3 C1 -0.0010 1.2740 0.0610 C.3 1 UNK -0.0387 4 C2 -1.2260 1.8230 0.0010 C.3 1 UNK -0.0585 5 C3 -2.3980 0.9820 -0.0670 C.3 1 UNK -0.0455 6 C4 -2.2320 -0.3490 -0.0690 C.3 1 UNK 0.0047 7 C5 1.4470 -0.6550 0.1230 C.2 1 UNK -0.0751 8 C6 -0.9190 -2.4450 -0.0170 C.3 1 UNK 0.0118 9 H 0.8263 1.8891 0.1088 H 1 UNK 0.0638 10 H1 -1.3297 2.8498 0.0035 H 1 UNK 0.0619 11 H2 -3.3423 1.3959 -0.1130 H 1 UNK 0.0632 12 H3 -3.0748 -0.9424 -0.1186 H 1 UNK 0.0809 13 H4 1.6196 -1.6725 0.1245 H 1 UNK 0.0555 14 H5 2.2406 0.0031 0.1697 H 1 UNK 0.0555 15 H6 0.1038 -2.7549 0.0349 H 1 UNK 0.0456 16 H7 -1.3590 -2.8170 -0.9186 H 1 UNK 0.0456 17 H8 -1.4522 -2.8320 0.8261 H 1 UNK 0.0456 @BOND 1 1 2 1 2 1 6 1 3 1 8 1 4 2 3 1 5 2 7 2 6 3 4 1 7 4 5 1 8 5 6 1 9 3 9 1 10 4 10 1 11 5 11 1 12 6 12 1 13 7 13 1 14 7 14 1 15 8 15 1 16 8 16 1 17 8 17 1 @MOLECULE FDBF01701 27 28 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 0.2572 3 N -5.5810 -0.9340 -0.1630 N.ar 1 UNK -0.2965 4 C1 -6.1090 -2.2910 -0.3390 C.3 1 UNK 0.0278 5 C2 -7.4620 -2.5340 0.3030 C.3 1 UNK -0.0344 6 C3 -8.4040 -1.4140 -0.0860 C.3 1 UNK -0.0446 7 C4 -7.8600 -0.1050 0.4480 C.3 1 UNK 0.0058 8 C5 -6.3970 0.1440 0.1300 C.ar 1 UNK 0.1125 9 N1 -5.9810 1.3680 0.2110 N.ar 1 UNK -0.2384 10 C6 -4.6490 1.6170 -0.0180 C.ar 1 UNK 0.0482 11 C7 -3.7440 0.6690 -0.3310 C.ar 1 UNK 0.0350 12 C8 -4.2880 3.0700 0.1460 C.3 1 UNK -0.0219 13 C9 -2.2890 0.8900 -0.6260 C.3 1 UNK -0.0329 14 H -5.4093 -2.9787 0.0881 H 1 UNK 0.0493 15 H1 -6.2454 -2.4276 -1.3914 H 1 UNK 0.0493 16 H2 -7.3543 -2.5581 1.3673 H 1 UNK 0.0282 17 H3 -7.8571 -3.4700 -0.0327 H 1 UNK 0.0282 18 H4 -9.3717 -1.5976 0.3320 H 1 UNK 0.0270 19 H5 -8.4858 -1.3639 -1.1517 H 1 UNK 0.0270 20 H6 -7.9759 -0.1039 1.5117 H 1 UNK 0.0343 21 H7 -8.4134 0.6740 -0.0335 H 1 UNK 0.0343 22 H8 -3.2433 3.2016 -0.0440 H 1 UNK 0.0293 23 H9 -4.5110 3.3824 1.1448 H 1 UNK 0.0293 24 H10 -4.8533 3.6583 -0.5463 H 1 UNK 0.0293 25 H11 -1.8221 -0.0484 -0.8411 H 1 UNK 0.0280 26 H12 -1.8167 1.3369 0.2238 H 1 UNK 0.0280 27 H13 -2.1910 1.5391 -1.4710 H 1 UNK 0.0280 @BOND 1 1 2 2 2 13 11 1 3 2 11 ar 4 2 3 ar 5 4 3 1 6 4 5 1 7 11 10 ar 8 3 8 ar 9 6 5 1 10 6 7 1 11 10 12 1 12 10 9 ar 13 8 9 ar 14 8 7 1 15 4 14 1 16 4 15 1 17 5 16 1 18 5 17 1 19 6 18 1 20 6 19 1 21 7 20 1 22 7 21 1 23 12 22 1 24 12 23 1 25 12 24 1 26 13 25 1 27 13 26 1 28 13 27 1 @MOLECULE FDBF01702 33 35 0 0 0 SMALL GASTEIGER @ATOM 1 F 9.1910 -1.7830 0.1490 F 1 UNK -0.2054 2 C 7.9450 -1.2910 0.1240 C.ar 1 UNK 0.1270 3 C1 7.7230 -0.0170 -0.4100 C.ar 1 UNK 0.0192 4 C2 6.4040 0.4270 -0.4020 C.ar 1 UNK 0.1702 5 O 5.9520 1.6240 -0.8660 O.2 1 UNK -0.3543 6 N 4.5770 1.7000 -0.6870 N.ar 1 UNK -0.0818 7 C3 4.2410 0.5440 -0.1180 C.ar 1 UNK 0.0948 8 C4 5.3370 -0.3050 0.0910 C.ar 1 UNK 0.0447 9 C5 5.5750 -1.5810 0.6230 C.ar 1 UNK -0.0464 10 C6 6.8930 -2.0600 0.6320 C.ar 1 UNK -0.0256 11 N1 -0.0460 1.0190 0.3340 N.4 1 UNK 0.2331 12 C7 0.4230 0.0150 -0.6320 C.3 1 UNK -0.0315 13 C8 1.8840 0.2590 -1.0170 C.3 1 UNK -0.0040 14 C9 2.7920 0.2810 0.2240 C.3 1 UNK 0.0148 15 C10 2.2360 1.2730 1.2590 C.3 1 UNK -0.0040 16 C11 0.7620 0.9920 1.5610 C.3 1 UNK -0.0315 17 C12 -1.4590 0.8060 0.6470 C.3 1 UNK -0.0431 18 H 8.4915 0.5592 -0.7873 H 1 UNK 0.0684 19 H1 4.8011 -2.1518 0.9976 H 1 UNK 0.0626 20 H2 7.0900 -2.9958 1.0200 H 1 UNK 0.0646 21 H3 0.0595 1.9397 -0.0920 H 1 UNK 0.2030 22 H4 0.3348 -0.9578 -0.1952 H 1 UNK 0.0814 23 H5 -0.1771 0.0874 -1.5149 H 1 UNK 0.0814 24 H6 1.9593 1.1999 -1.5209 H 1 UNK 0.0323 25 H7 2.2031 -0.5384 -1.6552 H 1 UNK 0.0323 26 H8 2.7842 -0.6957 0.6610 H 1 UNK 0.0369 27 H9 2.3299 2.2672 0.8747 H 1 UNK 0.0323 28 H10 2.7937 1.1640 2.1656 H 1 UNK 0.0323 29 H11 0.6764 0.0265 2.0141 H 1 UNK 0.0814 30 H12 0.4005 1.7521 2.2217 H 1 UNK 0.0814 31 H13 -1.5837 -0.1576 1.0951 H 1 UNK 0.0777 32 H14 -2.0355 0.8582 -0.2529 H 1 UNK 0.0777 33 H15 -1.7914 1.5616 1.3278 H 1 UNK 0.0777 @BOND 1 13 12 1 2 13 14 1 3 5 6 ar 4 5 4 ar 5 6 7 ar 6 12 11 1 7 3 4 ar 8 3 2 ar 9 4 8 ar 10 7 8 ar 11 7 14 1 12 8 9 ar 13 2 1 1 14 2 10 ar 15 14 15 1 16 11 17 1 17 11 16 1 18 9 10 ar 19 15 16 1 20 3 18 1 21 9 19 1 22 10 20 1 23 11 21 1 24 12 22 1 25 12 23 1 26 13 24 1 27 13 25 1 28 14 26 1 29 15 27 1 30 15 28 1 31 16 29 1 32 16 30 1 33 17 31 1 34 17 32 1 35 17 33 1 @MOLECULE FDBF01703 30 31 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 0.2575 3 N -5.5810 -0.9340 -0.1630 N.ar 1 UNK -0.2965 4 C1 -6.1090 -2.2910 -0.3390 C.3 1 UNK 0.0278 5 C2 -7.4620 -2.5340 0.3030 C.3 1 UNK -0.0344 6 C3 -8.4040 -1.4140 -0.0860 C.3 1 UNK -0.0446 7 C4 -7.8600 -0.1050 0.4480 C.3 1 UNK 0.0058 8 C5 -6.3970 0.1440 0.1300 C.ar 1 UNK 0.1125 9 N1 -5.9810 1.3680 0.2110 N.ar 1 UNK -0.2384 10 C6 -4.6490 1.6170 -0.0180 C.ar 1 UNK 0.0485 11 C7 -3.7440 0.6690 -0.3310 C.ar 1 UNK 0.0378 12 C8 -4.2880 3.0700 0.1460 C.3 1 UNK -0.0219 13 C9 -1.4590 0.8060 0.6470 C.3 1 UNK -0.0610 14 C10 -2.2890 0.8900 -0.6260 C.3 1 UNK -0.0237 15 H -5.4093 -2.9787 0.0881 H 1 UNK 0.0493 16 H1 -6.2454 -2.4276 -1.3914 H 1 UNK 0.0493 17 H2 -7.3543 -2.5581 1.3673 H 1 UNK 0.0282 18 H3 -7.8571 -3.4700 -0.0327 H 1 UNK 0.0282 19 H4 -9.3717 -1.5976 0.3320 H 1 UNK 0.0270 20 H5 -8.4858 -1.3639 -1.1517 H 1 UNK 0.0270 21 H6 -7.9759 -0.1039 1.5117 H 1 UNK 0.0343 22 H7 -8.4134 0.6740 -0.0335 H 1 UNK 0.0343 23 H8 -3.2433 3.2016 -0.0440 H 1 UNK 0.0293 24 H9 -4.5110 3.3824 1.1448 H 1 UNK 0.0293 25 H10 -4.8533 3.6583 -0.5463 H 1 UNK 0.0293 26 H11 -0.4276 0.9665 0.4116 H 1 UNK 0.0233 27 H12 -1.5779 -0.1620 1.0871 H 1 UNK 0.0233 28 H13 -1.7879 1.5545 1.3373 H 1 UNK 0.0233 29 H14 -2.1632 1.8585 -1.0632 H 1 UNK 0.0313 30 H15 -1.9574 0.1295 -1.3017 H 1 UNK 0.0313 @BOND 1 1 2 2 2 14 11 1 3 14 13 1 4 2 11 ar 5 2 3 ar 6 4 3 1 7 4 5 1 8 11 10 ar 9 3 8 ar 10 6 5 1 11 6 7 1 12 10 12 1 13 10 9 ar 14 8 9 ar 15 8 7 1 16 4 15 1 17 4 16 1 18 5 17 1 19 5 18 1 20 6 19 1 21 6 20 1 22 7 21 1 23 7 22 1 24 12 23 1 25 12 24 1 26 12 25 1 27 13 26 1 28 13 27 1 29 13 28 1 30 14 29 1 31 14 30 1 @MOLECULE FDBF01705 14 15 0 0 0 SMALL GASTEIGER @ATOM 1 F 9.1910 -1.7830 0.1490 F 1 UNK -0.2054 2 C 7.9450 -1.2910 0.1240 C.ar 1 UNK 0.1270 3 C1 7.7230 -0.0170 -0.4100 C.ar 1 UNK 0.0191 4 C2 6.4040 0.4270 -0.4020 C.ar 1 UNK 0.1699 5 O 5.9520 1.6240 -0.8660 O.2 1 UNK -0.3546 6 N 4.5770 1.7000 -0.6870 N.ar 1 UNK -0.0855 7 C3 4.2410 0.5440 -0.1180 C.ar 1 UNK 0.0778 8 C4 5.3370 -0.3050 0.0910 C.ar 1 UNK 0.0413 9 C5 5.5750 -1.5810 0.6230 C.ar 1 UNK -0.0467 10 C6 6.8930 -2.0600 0.6320 C.ar 1 UNK -0.0256 11 H 8.4915 0.5592 -0.7873 H 1 UNK 0.0684 12 H1 3.2731 0.2982 0.1424 H 1 UNK 0.0870 13 H2 4.8011 -2.1518 0.9976 H 1 UNK 0.0626 14 H3 7.0900 -2.9958 1.0200 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 6 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar 12 3 11 1 13 7 12 1 14 9 13 1 15 10 14 1 @MOLECULE FDBF01706 24 25 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 0.2543 3 N -5.5810 -0.9340 -0.1630 N.ar 1 UNK -0.2967 4 C1 -6.1090 -2.2910 -0.3390 C.3 1 UNK 0.0278 5 C2 -7.4620 -2.5340 0.3030 C.3 1 UNK -0.0344 6 C3 -8.4040 -1.4140 -0.0860 C.3 1 UNK -0.0446 7 C4 -7.8600 -0.1050 0.4480 C.3 1 UNK 0.0058 8 C5 -6.3970 0.1440 0.1300 C.ar 1 UNK 0.1125 9 N1 -5.9810 1.3680 0.2110 N.ar 1 UNK -0.2387 10 C6 -4.6490 1.6170 -0.0180 C.ar 1 UNK 0.0453 11 C7 -3.7440 0.6690 -0.3310 C.ar 1 UNK 0.0240 12 C8 -4.2880 3.0700 0.1460 C.3 1 UNK -0.0221 13 H -5.4093 -2.9787 0.0881 H 1 UNK 0.0493 14 H1 -6.2454 -2.4276 -1.3914 H 1 UNK 0.0493 15 H2 -7.3543 -2.5581 1.3673 H 1 UNK 0.0282 16 H3 -7.8571 -3.4700 -0.0327 H 1 UNK 0.0282 17 H4 -9.3717 -1.5976 0.3320 H 1 UNK 0.0270 18 H5 -8.4858 -1.3639 -1.1517 H 1 UNK 0.0270 19 H6 -7.9759 -0.1039 1.5117 H 1 UNK 0.0343 20 H7 -8.4134 0.6740 -0.0335 H 1 UNK 0.0343 21 H8 -2.7537 0.9096 -0.4935 H 1 UNK 0.0690 22 H9 -5.1658 3.6299 0.3929 H 1 UNK 0.0293 23 H10 -3.8743 3.4402 -0.7687 H 1 UNK 0.0293 24 H11 -3.5674 3.1722 0.9304 H 1 UNK 0.0293 @BOND 1 1 2 2 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 7 1 9 7 8 1 10 8 9 ar 11 9 10 ar 12 10 11 ar 13 10 12 1 14 4 13 1 15 4 14 1 16 5 15 1 17 5 16 1 18 6 17 1 19 6 18 1 20 7 19 1 21 7 20 1 22 11 21 1 23 12 22 1 24 12 23 1 25 12 24 1 @MOLECULE FDBF01707 15 14 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.8320 2.5010 -1.0790 C.3 1 UNK -0.0153 2 N 0.5430 2.0240 -0.9390 N.4 1 UNK 0.2277 3 C1 1.4850 3.1360 -1.0730 C.3 1 UNK -0.0446 4 C2 -1.8200 1.3790 -0.9460 C.2 1 UNK -0.0466 5 C3 -2.7750 1.3480 -0.0040 C.2 1 UNK -0.0977 6 H -1.0269 3.2279 -0.3184 H 1 UNK 0.0860 7 H1 -0.9408 2.9302 -2.0531 H 1 UNK 0.0860 8 H2 0.7342 1.3324 -1.6639 H 1 UNK 0.2014 9 H3 0.6553 1.6047 -0.0160 H 1 UNK 0.2014 10 H4 1.3745 3.5826 -2.0390 H 1 UNK 0.0777 11 H5 2.4849 2.7719 -0.9607 H 1 UNK 0.0777 12 H6 1.2844 3.8664 -0.3173 H 1 UNK 0.0777 13 H7 -1.7620 0.5927 -1.6118 H 1 UNK 0.0619 14 H8 -2.8557 2.1213 0.6746 H 1 UNK 0.0534 15 H9 -3.4289 0.5509 0.0419 H 1 UNK 0.0534 @BOND 1 1 4 1 2 1 2 1 3 3 2 1 4 4 5 2 5 1 6 1 6 1 7 1 7 2 8 1 8 2 9 1 9 3 10 1 10 3 11 1 11 3 12 1 12 4 13 1 13 5 14 1 14 5 15 1 @MOLECULE FDBF01709 18 17 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.8320 2.5010 -1.0790 C.3 1 UNK -0.0138 2 C1 0.7240 1.3520 0.3460 C.3 1 UNK -0.0431 3 N 0.5430 2.0240 -0.9390 N.4 1 UNK 0.2337 4 C2 1.4850 3.1360 -1.0730 C.3 1 UNK -0.0431 5 C3 -1.8200 1.3790 -0.9460 C.2 1 UNK -0.0466 6 C4 -2.7750 1.3480 -0.0040 C.2 1 UNK -0.0977 7 H -1.0269 3.2279 -0.3184 H 1 UNK 0.0861 8 H1 -0.9408 2.9302 -2.0531 H 1 UNK 0.0861 9 H2 0.0282 0.5431 0.4266 H 1 UNK 0.0778 10 H3 0.5542 2.0489 1.1400 H 1 UNK 0.0778 11 H4 1.7220 0.9720 0.4123 H 1 UNK 0.0778 12 H5 0.7288 1.3511 -1.6827 H 1 UNK 0.2031 13 H6 1.3035 3.8524 -0.2992 H 1 UNK 0.0778 14 H7 1.3541 3.6013 -2.0276 H 1 UNK 0.0778 15 H8 2.4861 2.7674 -0.9902 H 1 UNK 0.0778 16 H9 -1.7620 0.5927 -1.6118 H 1 UNK 0.0619 17 H10 -2.8557 2.1213 0.6746 H 1 UNK 0.0534 18 H11 -3.4289 0.5509 0.0419 H 1 UNK 0.0534 @BOND 1 1 5 1 2 1 3 1 3 4 3 1 4 5 6 2 5 3 2 1 6 1 7 1 7 1 8 1 8 2 9 1 9 2 10 1 10 2 11 1 11 3 12 1 12 4 13 1 13 4 14 1 14 4 15 1 15 5 16 1 16 6 17 1 17 6 18 1 @MOLECULE FDBF01710 25 25 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.8320 2.5010 -1.0790 C.3 1 UNK -0.0147 2 N 0.5430 2.0240 -0.9390 N.4 1 UNK 0.2277 3 C1 1.4850 3.1360 -1.0730 C.3 1 UNK -0.0446 4 C2 -3.7760 0.2790 0.1560 C.ar 1 UNK -0.0251 5 C3 -3.5370 -0.9650 -0.4060 C.ar 1 UNK -0.0546 6 C4 -4.4850 -1.9770 -0.2540 C.ar 1 UNK -0.0612 7 C5 -5.6600 -1.7320 0.4570 C.ar 1 UNK -0.0617 8 C6 -5.8860 -0.4740 1.0160 C.ar 1 UNK -0.0612 9 C7 -4.9390 0.5380 0.8650 C.ar 1 UNK -0.0546 10 C8 -1.8200 1.3790 -0.9460 C.2 1 UNK -0.0390 11 C9 -2.7750 1.3480 -0.0040 C.2 1 UNK -0.0536 12 H -1.0269 3.2279 -0.3184 H 1 UNK 0.0861 13 H1 -0.9408 2.9302 -2.0531 H 1 UNK 0.0861 14 H2 0.7342 1.3324 -1.6639 H 1 UNK 0.2014 15 H3 0.6553 1.6047 -0.0160 H 1 UNK 0.2014 16 H4 1.3745 3.5826 -2.0390 H 1 UNK 0.0777 17 H5 2.4849 2.7719 -0.9607 H 1 UNK 0.0777 18 H6 1.2844 3.8664 -0.3173 H 1 UNK 0.0777 19 H7 -2.6665 -1.1409 -0.9316 H 1 UNK 0.0623 20 H8 -4.3170 -2.9074 -0.6677 H 1 UNK 0.0618 21 H9 -6.3614 -2.4807 0.5693 H 1 UNK 0.0618 22 H10 -6.7552 -0.2923 1.5419 H 1 UNK 0.0618 23 H11 -5.1020 1.4702 1.2767 H 1 UNK 0.0623 24 H12 -1.7620 0.5927 -1.6118 H 1 UNK 0.0625 25 H13 -2.8112 2.1359 0.6616 H 1 UNK 0.0622 @BOND 1 1 10 1 2 1 2 1 3 3 2 1 4 10 11 2 5 5 6 ar 6 5 4 ar 7 6 7 ar 8 11 4 1 9 4 9 ar 10 7 8 ar 11 9 8 ar 12 1 12 1 13 1 13 1 14 2 14 1 15 2 15 1 16 3 16 1 17 3 17 1 18 3 18 1 19 5 19 1 20 6 20 1 21 7 21 1 22 8 22 1 23 9 23 1 24 10 24 1 25 11 25 1 @MOLECULE FDBF01711 28 28 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.8320 2.5010 -1.0790 C.3 1 UNK -0.0132 2 C1 0.7240 1.3520 0.3460 C.3 1 UNK -0.0431 3 N 0.5430 2.0240 -0.9390 N.4 1 UNK 0.2338 4 C2 1.4850 3.1360 -1.0730 C.3 1 UNK -0.0431 5 C3 -3.7760 0.2790 0.1560 C.ar 1 UNK -0.0251 6 C4 -3.5370 -0.9650 -0.4060 C.ar 1 UNK -0.0546 7 C5 -4.4850 -1.9770 -0.2540 C.ar 1 UNK -0.0612 8 C6 -5.6600 -1.7320 0.4570 C.ar 1 UNK -0.0617 9 C7 -5.8860 -0.4740 1.0160 C.ar 1 UNK -0.0612 10 C8 -4.9390 0.5380 0.8650 C.ar 1 UNK -0.0546 11 C9 -1.8200 1.3790 -0.9460 C.2 1 UNK -0.0389 12 C10 -2.7750 1.3480 -0.0040 C.2 1 UNK -0.0536 13 H -1.0269 3.2279 -0.3184 H 1 UNK 0.0861 14 H1 -0.9408 2.9302 -2.0531 H 1 UNK 0.0861 15 H2 0.0282 0.5431 0.4266 H 1 UNK 0.0778 16 H3 0.5542 2.0489 1.1400 H 1 UNK 0.0778 17 H4 1.7220 0.9720 0.4123 H 1 UNK 0.0778 18 H5 0.7288 1.3511 -1.6827 H 1 UNK 0.2031 19 H6 1.3035 3.8524 -0.2992 H 1 UNK 0.0778 20 H7 1.3541 3.6013 -2.0276 H 1 UNK 0.0778 21 H8 2.4861 2.7674 -0.9902 H 1 UNK 0.0778 22 H9 -2.6665 -1.1409 -0.9316 H 1 UNK 0.0623 23 H10 -4.3170 -2.9074 -0.6677 H 1 UNK 0.0618 24 H11 -6.3614 -2.4807 0.5693 H 1 UNK 0.0618 25 H12 -6.7552 -0.2923 1.5419 H 1 UNK 0.0618 26 H13 -5.1020 1.4702 1.2767 H 1 UNK 0.0623 27 H14 -1.7620 0.5927 -1.6118 H 1 UNK 0.0625 28 H15 -2.8112 2.1359 0.6616 H 1 UNK 0.0622 @BOND 1 1 11 1 2 1 3 1 3 4 3 1 4 11 12 2 5 3 2 1 6 6 7 ar 7 6 5 ar 8 7 8 ar 9 12 5 1 10 5 10 ar 11 8 9 ar 12 10 9 ar 13 1 13 1 14 1 14 1 15 2 15 1 16 2 16 1 17 2 17 1 18 3 18 1 19 4 19 1 20 4 20 1 21 4 21 1 22 6 22 1 23 7 23 1 24 8 24 1 25 9 25 1 26 10 26 1 27 11 27 1 28 12 28 1 @MOLECULE FDBF01714 17 17 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.7950 0.8680 -0.0130 C.ar 1 UNK -0.0617 2 C1 5.0540 -0.1030 -0.9800 C.ar 1 UNK -0.0610 3 C2 6.2030 -0.8890 -0.8900 C.ar 1 UNK -0.0469 4 C3 7.0930 -0.7040 0.1680 C.ar 1 UNK 0.0647 5 C4 6.8340 0.2680 1.1350 C.ar 1 UNK -0.0469 6 C5 5.6850 1.0540 1.0450 C.ar 1 UNK -0.0610 7 N 9.1990 -1.3610 1.3070 N.pl3 1 UNK -0.2466 8 N1 8.5360 -2.4390 -0.6570 N.2 1 UNK -0.0994 9 C6 8.2910 -1.5220 0.2630 C.2 1 UNK 0.3081 10 H 3.9448 1.4490 -0.0801 H 1 UNK 0.0618 11 H1 4.3953 -0.2401 -1.7625 H 1 UNK 0.0618 12 H2 6.3945 -1.6071 -1.6060 H 1 UNK 0.0626 13 H3 7.4929 0.4055 1.9173 H 1 UNK 0.0626 14 H4 5.4935 1.7725 1.7606 H 1 UNK 0.0618 15 H5 10.0038 -1.9264 1.3510 H 1 UNK 0.2884 16 H6 9.0360 -0.6818 2.0008 H 1 UNK 0.2884 17 H7 7.9066 -2.5684 -1.4029 H 1 UNK 0.3633 @BOND 1 2 3 ar 2 2 1 ar 3 3 4 ar 4 8 9 2 5 1 6 ar 6 4 9 1 7 4 5 ar 8 9 7 1 9 6 5 ar 10 1 10 1 11 2 11 1 12 3 12 1 13 5 13 1 14 6 14 1 15 7 15 1 16 7 16 1 17 8 17 1 @MOLECULE FDBF01715 21 21 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.5320 1.0520 -0.7220 C.3 1 UNK 0.0788 2 O 3.6670 1.6420 -0.1030 O.3 1 UNK -0.4951 3 C1 4.7950 0.8680 -0.0130 C.ar 1 UNK 0.1201 4 C2 5.0540 -0.1030 -0.9800 C.ar 1 UNK -0.0191 5 C3 6.2030 -0.8890 -0.8900 C.ar 1 UNK -0.0434 6 C4 7.0930 -0.7040 0.1680 C.ar 1 UNK 0.0649 7 C5 6.8340 0.2680 1.1350 C.ar 1 UNK -0.0434 8 C6 5.6850 1.0540 1.0450 C.ar 1 UNK -0.0191 9 N 9.1990 -1.3610 1.3070 N.pl3 1 UNK -0.2466 10 N1 8.5360 -2.4390 -0.6570 N.2 1 UNK -0.0994 11 C7 8.2910 -1.5220 0.2630 C.2 1 UNK 0.3081 12 H 1.7245 1.7540 -0.7293 H 1 UNK 0.0660 13 H1 2.2410 0.1793 -0.1755 H 1 UNK 0.0660 14 H2 2.7759 0.7784 -1.7273 H 1 UNK 0.0660 15 H3 4.3953 -0.2401 -1.7625 H 1 UNK 0.0654 16 H4 6.3945 -1.6071 -1.6060 H 1 UNK 0.0627 17 H5 7.4929 0.4055 1.9173 H 1 UNK 0.0627 18 H6 5.4935 1.7725 1.7606 H 1 UNK 0.0654 19 H7 10.0038 -1.9264 1.3510 H 1 UNK 0.2884 20 H8 9.0360 -0.6818 2.0008 H 1 UNK 0.2884 21 H9 7.9066 -2.5684 -1.4029 H 1 UNK 0.3633 @BOND 1 4 5 ar 2 4 3 ar 3 5 6 ar 4 1 2 1 5 10 11 2 6 2 3 1 7 3 8 ar 8 6 11 1 9 6 7 ar 10 11 9 1 11 8 7 ar 12 1 12 1 13 1 13 1 14 1 14 1 15 4 15 1 16 5 16 1 17 7 17 1 18 8 18 1 19 9 19 1 20 9 20 1 21 10 21 1 @MOLECULE FDBF01716 24 24 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.5270 1.0160 -0.7470 C.3 1 UNK 0.0868 2 C1 -4.7940 0.8630 -0.0440 C.ar 1 UNK 0.1205 3 C2 -5.6900 1.0920 0.9990 C.ar 1 UNK -0.0191 4 C3 -6.8410 0.3120 1.1140 C.ar 1 UNK -0.0434 5 C4 -7.0950 -0.6970 0.1850 C.ar 1 UNK 0.0649 6 C5 -6.1980 -0.9260 -0.8590 C.ar 1 UNK -0.0434 7 C6 -5.0480 -0.1460 -0.9740 C.ar 1 UNK -0.0191 8 C7 -1.2700 1.6510 -0.1710 C.3 1 UNK -0.0307 9 O -3.6640 1.6310 -0.1580 O.3 1 UNK -0.4922 10 N -8.5760 -2.5250 -0.6090 N.2 1 UNK -0.0994 11 N1 -9.1450 -1.2890 1.2910 N.pl3 1 UNK -0.2466 12 C8 -8.2950 -1.5100 0.3040 C.2 1 UNK 0.3081 13 H -2.5322 -0.0317 -0.5296 H 1 UNK 0.0694 14 H1 -2.5492 1.1532 -1.8079 H 1 UNK 0.0694 15 H2 -5.5019 1.8386 1.6862 H 1 UNK 0.0654 16 H3 -7.5043 0.4815 1.8862 H 1 UNK 0.0627 17 H4 -6.3858 -1.6728 -1.5461 H 1 UNK 0.0627 18 H5 -4.3849 -0.3148 -1.7466 H 1 UNK 0.0654 19 H6 -1.2534 1.5106 0.8896 H 1 UNK 0.0262 20 H7 -1.2657 2.6978 -0.3924 H 1 UNK 0.0262 21 H8 -0.4070 1.1911 -0.6052 H 1 UNK 0.0262 22 H9 -7.9550 -2.7051 -1.3514 H 1 UNK 0.3633 23 H10 -9.9578 -1.8385 1.3730 H 1 UNK 0.2884 24 H11 -8.9656 -0.5749 1.9445 H 1 UNK 0.2884 @BOND 1 7 6 ar 2 7 2 ar 3 6 5 ar 4 1 8 1 5 1 9 1 6 10 12 2 7 9 2 1 8 2 3 ar 9 5 12 1 10 5 4 ar 11 12 11 1 12 3 4 ar 13 1 13 1 14 1 14 1 15 3 15 1 16 4 16 1 17 6 17 1 18 7 18 1 19 8 19 1 20 8 20 1 21 8 21 1 22 10 22 1 23 11 23 1 24 11 24 1 @MOLECULE FDBF01717 29 30 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.1830 -0.5060 0.3960 C.ar 1 UNK 0.0092 2 C1 3.6010 -1.2910 1.4730 C.ar 1 UNK -0.0528 3 C2 4.2450 -2.5070 1.2460 C.ar 1 UNK -0.0613 4 C3 4.4730 -2.9420 -0.0600 C.ar 1 UNK -0.0617 5 C4 4.0570 -2.1610 -1.1380 C.ar 1 UNK -0.0613 6 C5 3.4120 -0.9450 -0.9110 C.ar 1 UNK -0.0528 7 O 0.3820 -0.1770 1.3720 O.2 1 UNK -0.2690 8 C6 0.9830 0.6820 0.7430 C.2 1 UNK 0.2701 9 N 0.4430 1.7380 0.0140 N.am 1 UNK -0.2678 10 C7 1.4700 2.5720 -0.5730 C.3 1 UNK 0.0531 11 N1 2.6920 1.7640 -0.4540 N.4 1 UNK 0.2565 12 C8 2.4860 0.8080 0.6420 C.3 1 UNK 0.0829 13 C9 1.2260 2.8430 -2.0590 C.3 1 UNK -0.0010 14 C10 1.6280 3.8890 0.2000 C.3 1 UNK -0.0010 15 H 3.4328 -0.9703 2.4394 H 1 UNK 0.0622 16 H1 4.5528 -3.0849 2.0437 H 1 UNK 0.0618 17 H2 4.9495 -3.8418 -0.2283 H 1 UNK 0.0618 18 H3 4.2264 -2.4827 -2.1038 H 1 UNK 0.0618 19 H4 3.1034 -0.3686 -1.7095 H 1 UNK 0.0622 20 H5 -0.5228 1.8984 -0.0899 H 1 UNK 0.1544 21 H6 3.4884 2.3662 -0.2454 H 1 UNK 0.2047 22 H7 2.8836 1.2728 -1.3271 H 1 UNK 0.2047 23 H8 2.9147 1.1408 1.5641 H 1 UNK 0.1004 24 H9 1.1189 1.9135 -2.5782 H 1 UNK 0.0305 25 H10 2.0556 3.3841 -2.4638 H 1 UNK 0.0305 26 H11 0.3328 3.4208 -2.1742 H 1 UNK 0.0305 27 H12 2.3925 4.4816 -0.2575 H 1 UNK 0.0305 28 H13 1.8991 3.6775 1.2133 H 1 UNK 0.0305 29 H14 0.7025 4.4258 0.1830 H 1 UNK 0.0305 @BOND 1 13 10 1 2 5 6 ar 3 5 4 ar 4 6 1 ar 5 10 11 1 6 10 9 1 7 10 14 1 8 11 12 1 9 4 3 ar 10 9 8 am 11 1 12 1 12 1 2 ar 13 12 8 1 14 8 7 2 15 3 2 ar 16 2 15 1 17 3 16 1 18 4 17 1 19 5 18 1 20 6 19 1 21 9 20 1 22 11 21 1 23 11 22 1 24 12 23 1 25 13 24 1 26 13 25 1 27 13 26 1 28 14 27 1 29 14 28 1 30 14 29 1 @MOLECULE FDBF01718 19 19 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.3820 -0.1770 1.3720 O.2 1 UNK -0.2698 2 C 0.9830 0.6820 0.7430 C.2 1 UNK 0.2623 3 N 0.4430 1.7380 0.0140 N.am 1 UNK -0.2683 4 C1 1.4700 2.5720 -0.5730 C.3 1 UNK 0.0525 5 N1 2.6920 1.7640 -0.4540 N.4 1 UNK 0.2510 6 C2 2.4860 0.8080 0.6420 C.3 1 UNK 0.0464 7 C3 1.2260 2.8430 -2.0590 C.3 1 UNK -0.0010 8 C4 1.6280 3.8890 0.2000 C.3 1 UNK -0.0010 9 H -0.5228 1.8984 -0.0899 H 1 UNK 0.1544 10 H1 3.4884 2.3662 -0.2454 H 1 UNK 0.2041 11 H2 2.8836 1.2728 -1.3271 H 1 UNK 0.2041 12 H3 2.9318 -0.1368 0.4108 H 1 UNK 0.0913 13 H4 2.9338 1.1310 1.5586 H 1 UNK 0.0913 14 H5 1.1189 1.9135 -2.5782 H 1 UNK 0.0305 15 H6 2.0556 3.3841 -2.4638 H 1 UNK 0.0305 16 H7 0.3328 3.4208 -2.1742 H 1 UNK 0.0305 17 H8 1.7974 3.6770 1.2350 H 1 UNK 0.0305 18 H9 0.7370 4.4723 0.0967 H 1 UNK 0.0305 19 H10 2.4597 4.4356 -0.1929 H 1 UNK 0.0305 @BOND 1 1 2 2 2 2 3 am 3 2 6 1 4 3 4 1 5 4 5 1 6 4 7 1 7 4 8 1 8 5 6 1 9 3 9 1 10 5 10 1 11 5 11 1 12 6 12 1 13 6 13 1 14 7 14 1 15 7 15 1 16 7 16 1 17 8 17 1 18 8 18 1 19 8 19 1 @MOLECULE FDBF01719 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 2.7763 0.4764 -1.5703 H 1 UNK 0.2186 @BOND 1 1 3 1 2 5 3 1 3 3 4 1 4 3 2 1 5 1 6 1 @MOLECULE FDBF01720 11 10 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.4090 -0.7170 0.4220 C.3 1 UNK -0.0034 2 S -0.9500 -1.3300 -0.4480 S.3 1 UNK -0.0909 3 O -0.6590 -2.7050 0.0390 O.3 1 UNK -0.3407 4 C1 0.2270 -0.2120 0.4420 C.3 1 UNK -0.0034 5 H -3.2774 -1.2334 0.0698 H 1 UNK 0.0354 6 H1 -2.5189 0.3315 0.2392 H 1 UNK 0.0354 7 H2 -2.2951 -0.8859 1.4724 H 1 UNK 0.0354 8 H3 -1.2522 -3.3354 -0.3988 H 1 UNK 0.2262 9 H4 1.2216 -0.3871 0.0885 H 1 UNK 0.0354 10 H5 0.1818 -0.4101 1.4925 H 1 UNK 0.0354 11 H6 -0.0421 0.8074 0.2593 H 1 UNK 0.0354 @BOND 1 2 3 1 2 2 1 1 3 2 4 1 4 1 5 1 5 1 6 1 6 1 7 1 7 3 8 1 8 4 9 1 9 4 10 1 10 4 11 1 @MOLECULE FDBF01721 17 17 0 0 0 SMALL GASTEIGER @ATOM 1 S -0.9500 -1.3300 -0.4480 S.3 1 UNK -0.0067 2 O -0.6590 -2.7050 0.0390 O.3 1 UNK -0.3285 3 C 0.2270 -0.2120 0.4420 C.3 1 UNK 0.0446 4 C1 -0.0710 1.2360 0.2450 C.ar 1 UNK -0.0354 5 C2 0.0760 2.1290 1.3060 C.ar 1 UNK -0.0577 6 C3 -0.2020 3.4830 1.1230 C.ar 1 UNK -0.0615 7 C4 -0.6280 3.9440 -0.1230 C.ar 1 UNK -0.0617 8 C5 -0.7750 3.0510 -1.1850 C.ar 1 UNK -0.0615 9 C6 -0.4970 1.6970 -1.0000 C.ar 1 UNK -0.0577 10 H -1.2522 -3.3354 -0.3988 H 1 UNK 0.2273 11 H1 1.2165 -0.4067 0.0844 H 1 UNK 0.0447 12 H2 0.1285 -0.4163 1.4877 H 1 UNK 0.0447 13 H3 0.3908 1.7873 2.2275 H 1 UNK 0.0621 14 H4 -0.0928 4.1435 1.9084 H 1 UNK 0.0618 15 H5 -0.8345 4.9459 -0.2592 H 1 UNK 0.0618 16 H6 -1.0893 3.3923 -2.1068 H 1 UNK 0.0618 17 H7 -0.6066 1.0360 -1.7849 H 1 UNK 0.0621 @BOND 1 8 9 ar 2 8 7 ar 3 9 4 ar 4 1 2 1 5 1 3 1 6 7 6 ar 7 4 3 1 8 4 5 ar 9 6 5 ar 10 2 10 1 11 3 11 1 12 3 12 1 13 5 13 1 14 6 14 1 15 7 15 1 16 8 16 1 17 9 17 1 @MOLECULE FDBF01722 21 21 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.4090 -0.7170 0.4220 C.3 1 UNK -0.0029 2 S -0.9500 -1.3300 -0.4480 S.3 1 UNK -0.0834 3 O -0.6590 -2.7050 0.0390 O.3 1 UNK -0.3401 4 C1 0.2270 -0.2120 0.4420 C.3 1 UNK 0.0333 5 C2 -0.0710 1.2360 0.2450 C.ar 1 UNK -0.0363 6 C3 0.0760 2.1290 1.3060 C.ar 1 UNK -0.0577 7 C4 -0.2020 3.4830 1.1230 C.ar 1 UNK -0.0615 8 C5 -0.6280 3.9440 -0.1230 C.ar 1 UNK -0.0617 9 C6 -0.7750 3.0510 -1.1850 C.ar 1 UNK -0.0615 10 C7 -0.4970 1.6970 -1.0000 C.ar 1 UNK -0.0577 11 H -3.2774 -1.2334 0.0698 H 1 UNK 0.0354 12 H1 -2.5189 0.3315 0.2392 H 1 UNK 0.0354 13 H2 -2.2951 -0.8859 1.4724 H 1 UNK 0.0354 14 H3 -1.2522 -3.3354 -0.3988 H 1 UNK 0.2262 15 H4 1.2165 -0.4067 0.0844 H 1 UNK 0.0438 16 H5 0.1285 -0.4163 1.4877 H 1 UNK 0.0438 17 H6 0.3908 1.7873 2.2275 H 1 UNK 0.0621 18 H7 -0.0928 4.1435 1.9084 H 1 UNK 0.0618 19 H8 -0.8345 4.9459 -0.2592 H 1 UNK 0.0618 20 H9 -1.0893 3.3923 -2.1068 H 1 UNK 0.0618 21 H10 -0.6066 1.0360 -1.7849 H 1 UNK 0.0621 @BOND 1 9 10 ar 2 9 8 ar 3 10 5 ar 4 2 3 1 5 2 1 1 6 2 4 1 7 8 7 ar 8 5 4 1 9 5 6 ar 10 7 6 ar 11 1 11 1 12 1 12 1 13 1 13 1 14 3 14 1 15 4 15 1 16 4 16 1 17 6 17 1 18 7 18 1 19 8 19 1 20 9 20 1 21 10 21 1 @MOLECULE FDBF01723 31 32 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.6800 -0.5970 0.1670 C.ar 1 UNK -0.0288 2 C1 2.4160 -1.1690 1.1800 C.ar 1 UNK -0.0572 3 C2 3.7420 -1.5190 0.9290 C.ar 1 UNK -0.0615 4 C3 4.2980 -1.2890 -0.3290 C.ar 1 UNK -0.0617 5 C4 3.5280 -0.7080 -1.3370 C.ar 1 UNK -0.0615 6 C5 2.2010 -0.3570 -1.0850 C.ar 1 UNK -0.0572 7 C6 -2.4090 -0.7170 0.4220 C.3 1 UNK -0.0023 8 S -0.9500 -1.3300 -0.4480 S.3 1 UNK -0.0759 9 O -0.6590 -2.7050 0.0390 O.3 1 UNK -0.3395 10 C7 0.2270 -0.2120 0.4420 C.3 1 UNK 0.0696 11 C8 -0.0710 1.2360 0.2450 C.ar 1 UNK -0.0288 12 C9 0.0760 2.1290 1.3060 C.ar 1 UNK -0.0572 13 C10 -0.2020 3.4830 1.1230 C.ar 1 UNK -0.0615 14 C11 -0.6280 3.9440 -0.1230 C.ar 1 UNK -0.0617 15 C12 -0.7750 3.0510 -1.1850 C.ar 1 UNK -0.0615 16 C13 -0.4970 1.6970 -1.0000 C.ar 1 UNK -0.0572 17 H 1.9944 -1.3355 2.1071 H 1 UNK 0.0621 18 H1 4.3122 -1.9484 1.6744 H 1 UNK 0.0618 19 H2 5.2794 -1.5487 -0.5145 H 1 UNK 0.0618 20 H3 3.9393 -0.5380 -2.2681 H 1 UNK 0.0618 21 H4 1.6216 0.0739 -1.8223 H 1 UNK 0.0621 22 H5 -3.2774 -1.2334 0.0698 H 1 UNK 0.0354 23 H6 -2.5189 0.3315 0.2392 H 1 UNK 0.0354 24 H7 -2.2951 -0.8859 1.4724 H 1 UNK 0.0354 25 H8 -1.2522 -3.3354 -0.3988 H 1 UNK 0.2262 26 H9 0.0746 -0.3641 1.4901 H 1 UNK 0.0524 27 H10 0.3908 1.7873 2.2275 H 1 UNK 0.0621 28 H11 -0.0928 4.1435 1.9084 H 1 UNK 0.0618 29 H12 -0.8345 4.9459 -0.2592 H 1 UNK 0.0618 30 H13 -1.0893 3.3923 -2.1068 H 1 UNK 0.0618 31 H14 -0.6066 1.0360 -1.7849 H 1 UNK 0.0621 @BOND 1 5 6 ar 2 5 4 ar 3 15 16 ar 4 15 14 ar 5 6 1 ar 6 16 11 ar 7 8 9 1 8 8 7 1 9 8 10 1 10 4 3 ar 11 14 13 ar 12 1 10 1 13 1 2 ar 14 11 10 1 15 11 12 ar 16 3 2 ar 17 13 12 ar 18 2 17 1 19 3 18 1 20 4 19 1 21 5 20 1 22 6 21 1 23 7 22 1 24 7 23 1 25 7 24 1 26 9 25 1 27 10 26 1 28 12 27 1 29 13 28 1 30 14 29 1 31 15 30 1 32 16 31 1 @MOLECULE FDBF01724 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 O 15.0350 -2.6810 -0.8550 O.3 1 UNK -0.2954 2 N 15.1940 -1.3350 -0.5320 N.am 1 UNK -0.2001 3 C 16.2910 -0.8930 0.1180 C.2 1 UNK 0.2224 4 O1 16.4630 0.2790 0.4130 O.2 1 UNK -0.2775 5 H 14.1910 -2.8052 -1.3166 H 1 UNK 0.2414 6 H1 14.4913 -0.6929 -0.7832 H 1 UNK 0.1819 7 H2 17.0182 -1.5776 0.3777 H 1 UNK 0.1272 @BOND 1 1 2 1 2 2 3 am 3 3 4 2 4 1 5 1 5 2 6 1 6 3 7 1 @MOLECULE FDBF01725 16 16 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.7630 1.0270 0.0390 O.3 1 UNK -0.3904 2 Cl -5.8220 1.6300 -0.3910 Cl 1 UNK -0.0835 3 C -4.1860 1.1860 -0.0970 C.ar 1 UNK 0.0410 4 C1 -3.8490 0.4890 1.0640 C.ar 1 UNK -0.0431 5 C2 -2.5230 0.1290 1.3020 C.ar 1 UNK -0.0550 6 C3 -1.5540 0.4720 0.3760 C.ar 1 UNK -0.0221 7 C4 -1.8680 1.1640 -0.7810 C.ar 1 UNK -0.0550 8 C5 -3.1950 1.5240 -1.0190 C.ar 1 UNK -0.0431 9 C6 -0.1140 0.0810 0.6340 C.3 1 UNK 0.0692 10 H 1.6820 0.7679 0.2097 H 1 UNK 0.2098 11 H1 -4.5815 0.2398 1.7469 H 1 UNK 0.0632 12 H2 -2.2676 -0.3870 2.1585 H 1 UNK 0.0621 13 H3 -1.1300 1.4105 -1.4590 H 1 UNK 0.0621 14 H4 -3.4434 2.0404 -1.8773 H 1 UNK 0.0632 15 H5 0.0609 0.0511 1.6892 H 1 UNK 0.0607 16 H6 0.0690 -0.8829 0.2071 H 1 UNK 0.0607 @BOND 1 8 7 ar 2 8 3 ar 3 7 6 ar 4 2 3 1 5 3 4 ar 6 1 9 1 7 6 9 1 8 6 5 ar 9 4 5 ar 10 1 10 1 11 4 11 1 12 5 12 1 13 7 13 1 14 8 14 1 15 9 15 1 16 9 16 1 @MOLECULE FDBF01726 15 15 0 0 0 SMALL GASTEIGER @ATOM 1 N 0.0060 -1.5950 -1.1100 N.ar 1 UNK -0.2576 2 C 0.2010 -1.3350 0.1920 C.ar 1 UNK 0.0666 3 C1 0.6510 -2.2300 1.1310 C.ar 1 UNK -0.0381 4 C2 0.9310 -3.5200 0.6930 C.ar 1 UNK -0.0586 5 C3 0.7490 -3.8480 -0.6460 C.ar 1 UNK -0.0436 6 C4 0.2880 -2.8580 -1.4990 C.ar 1 UNK 0.0280 7 O 0.7630 1.0270 0.0390 O.3 1 UNK -0.3889 8 C5 -0.1140 0.0810 0.6340 C.3 1 UNK 0.0861 9 H 0.7760 -1.9574 2.1185 H 1 UNK 0.0636 10 H1 1.2724 -4.2307 1.3589 H 1 UNK 0.0619 11 H2 0.9508 -4.7986 -0.9935 H 1 UNK 0.0633 12 H3 0.1516 -3.1003 -2.4928 H 1 UNK 0.0829 13 H4 0.5321 1.9184 0.3439 H 1 UNK 0.2099 14 H5 -1.1193 0.3160 0.3528 H 1 UNK 0.0622 15 H6 0.0108 0.1336 1.6954 H 1 UNK 0.0622 @BOND 1 6 1 ar 2 6 5 ar 3 1 2 ar 4 5 4 ar 5 7 8 1 6 2 8 1 7 2 3 ar 8 4 3 ar 9 3 9 1 10 4 10 1 11 5 11 1 12 6 12 1 13 7 13 1 14 8 14 1 15 8 15 1 @MOLECULE FDBF01727 19 19 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.7630 1.0270 0.0390 O.3 1 UNK -0.3784 2 Cl -5.8220 1.6300 -0.3910 Cl 1 UNK -0.0835 3 C -4.1860 1.1860 -0.0970 C.ar 1 UNK 0.0410 4 C1 -3.8490 0.4890 1.0640 C.ar 1 UNK -0.0431 5 C2 -2.5230 0.1290 1.3020 C.ar 1 UNK -0.0550 6 C3 -1.5540 0.4720 0.3760 C.ar 1 UNK -0.0219 7 C4 -1.8680 1.1640 -0.7810 C.ar 1 UNK -0.0550 8 C5 -3.1950 1.5240 -1.0190 C.ar 1 UNK -0.0431 9 C6 2.1250 0.6880 0.2630 C.3 1 UNK 0.0369 10 C7 -0.1140 0.0810 0.6340 C.3 1 UNK 0.0723 11 H -4.5815 0.2398 1.7469 H 1 UNK 0.0632 12 H1 -2.2676 -0.3870 2.1585 H 1 UNK 0.0621 13 H2 -1.1300 1.4105 -1.4590 H 1 UNK 0.0621 14 H3 -3.4434 2.0404 -1.8773 H 1 UNK 0.0632 15 H4 2.7551 1.4199 -0.1976 H 1 UNK 0.0524 16 H5 2.3274 -0.2738 -0.1599 H 1 UNK 0.0524 17 H6 2.3179 0.6627 1.3152 H 1 UNK 0.0524 18 H7 0.0609 0.0511 1.6892 H 1 UNK 0.0610 19 H8 0.0690 -0.8829 0.2071 H 1 UNK 0.0610 @BOND 1 8 7 ar 2 8 3 ar 3 7 6 ar 4 2 3 1 5 3 4 ar 6 1 9 1 7 1 10 1 8 6 10 1 9 6 5 ar 10 4 5 ar 11 4 11 1 12 5 12 1 13 7 13 1 14 8 14 1 15 9 15 1 16 9 16 1 17 9 17 1 18 10 18 1 19 10 19 1 @MOLECULE FDBF01728 18 18 0 0 0 SMALL GASTEIGER @ATOM 1 N 0.0060 -1.5950 -1.1100 N.ar 1 UNK -0.2576 2 C 0.2010 -1.3350 0.1920 C.ar 1 UNK 0.0668 3 C1 0.6510 -2.2300 1.1310 C.ar 1 UNK -0.0381 4 C2 0.9310 -3.5200 0.6930 C.ar 1 UNK -0.0586 5 C3 0.7490 -3.8480 -0.6460 C.ar 1 UNK -0.0436 6 C4 0.2880 -2.8580 -1.4990 C.ar 1 UNK 0.0280 7 O 0.7630 1.0270 0.0390 O.3 1 UNK -0.3769 8 C5 2.1250 0.6880 0.2630 C.3 1 UNK 0.0369 9 C6 -0.1140 0.0810 0.6340 C.3 1 UNK 0.0892 10 H 0.7760 -1.9574 2.1185 H 1 UNK 0.0636 11 H1 1.2724 -4.2307 1.3589 H 1 UNK 0.0619 12 H2 0.9508 -4.7986 -0.9935 H 1 UNK 0.0633 13 H3 0.1516 -3.1003 -2.4928 H 1 UNK 0.0829 14 H4 2.7551 1.4199 -0.1976 H 1 UNK 0.0524 15 H5 2.3274 -0.2738 -0.1599 H 1 UNK 0.0524 16 H6 2.3179 0.6627 1.3152 H 1 UNK 0.0524 17 H7 -1.1193 0.3160 0.3528 H 1 UNK 0.0625 18 H8 0.0108 0.1336 1.6954 H 1 UNK 0.0625 @BOND 1 6 1 ar 2 6 5 ar 3 1 2 ar 4 5 4 ar 5 7 8 1 6 7 9 1 7 2 9 1 8 2 3 ar 9 4 3 ar 10 3 10 1 11 4 11 1 12 5 12 1 13 6 13 1 14 8 14 1 15 8 15 1 16 8 16 1 17 9 17 1 18 9 18 1 @MOLECULE FDBF01729 21 20 0 0 0 SMALL GASTEIGER @ATOM 1 N 4.4200 1.4380 -0.1780 N.4 1 UNK 0.2325 2 C 4.7120 1.3780 1.2540 C.3 1 UNK -0.0433 3 C1 5.2610 2.4410 -0.8300 C.3 1 UNK -0.0433 4 O 0.7630 1.0270 0.0390 O.3 1 UNK -0.3777 5 C2 3.0050 1.7380 -0.3980 C.3 1 UNK -0.0084 6 C3 2.1250 0.6880 0.2630 C.3 1 UNK 0.0871 7 C4 -0.1140 0.0810 0.6340 C.3 1 UNK 0.0367 8 H 4.6262 0.5272 -0.5882 H 1 UNK 0.2028 9 H1 4.5010 2.3269 1.7011 H 1 UNK 0.0777 10 H2 5.7448 1.1378 1.3977 H 1 UNK 0.0777 11 H3 4.1039 0.6254 1.7108 H 1 UNK 0.0777 12 H4 5.0573 3.4042 -0.4110 H 1 UNK 0.0777 13 H5 5.0497 2.4564 -1.8788 H 1 UNK 0.0777 14 H6 6.2914 2.1963 -0.6773 H 1 UNK 0.0777 15 H7 2.8077 1.7505 -1.4496 H 1 UNK 0.0837 16 H8 2.7843 2.6927 0.0319 H 1 UNK 0.0837 17 H9 2.3216 0.6638 1.3145 H 1 UNK 0.0613 18 H10 2.3335 -0.2758 -0.1524 H 1 UNK 0.0613 19 H11 -1.1278 0.3670 0.4459 H 1 UNK 0.0524 20 H12 0.0579 0.0500 1.6897 H 1 UNK 0.0524 21 H13 0.0674 -0.8865 0.2146 H 1 UNK 0.0524 @BOND 1 3 1 1 2 5 1 1 3 5 6 1 4 1 2 1 5 4 6 1 6 4 7 1 7 1 8 1 8 2 9 1 9 2 10 1 10 2 11 1 11 3 12 1 12 3 13 1 13 3 14 1 14 5 15 1 15 5 16 1 16 6 17 1 17 6 18 1 18 7 19 1 19 7 20 1 20 7 21 1 @MOLECULE FDBF01730 21 21 0 0 0 SMALL GASTEIGER @ATOM 1 N 0.0060 -1.5950 -1.1100 N.ar 1 UNK -0.2576 2 C 0.2010 -1.3350 0.1920 C.ar 1 UNK 0.0668 3 C1 0.6510 -2.2300 1.1310 C.ar 1 UNK -0.0381 4 C2 0.9310 -3.5200 0.6930 C.ar 1 UNK -0.0586 5 C3 0.7490 -3.8480 -0.6460 C.ar 1 UNK -0.0436 6 C4 0.2880 -2.8580 -1.4990 C.ar 1 UNK 0.0280 7 O 0.7630 1.0270 0.0390 O.3 1 UNK -0.3739 8 C5 3.0050 1.7380 -0.3980 C.3 1 UNK -0.0416 9 C6 2.1250 0.6880 0.2630 C.3 1 UNK 0.0453 10 C7 -0.1140 0.0810 0.6340 C.3 1 UNK 0.0896 11 H 0.7760 -1.9574 2.1185 H 1 UNK 0.0636 12 H1 1.2724 -4.2307 1.3589 H 1 UNK 0.0619 13 H2 0.9508 -4.7986 -0.9935 H 1 UNK 0.0633 14 H3 0.1516 -3.1003 -2.4928 H 1 UNK 0.0829 15 H4 4.0342 1.4939 -0.2364 H 1 UNK 0.0252 16 H5 2.7952 2.6976 0.0263 H 1 UNK 0.0252 17 H6 2.8047 1.7611 -1.4488 H 1 UNK 0.0252 18 H7 2.3216 0.6638 1.3145 H 1 UNK 0.0557 19 H8 2.3335 -0.2758 -0.1524 H 1 UNK 0.0557 20 H9 -1.1193 0.3160 0.3528 H 1 UNK 0.0625 21 H10 0.0108 0.1336 1.6954 H 1 UNK 0.0625 @BOND 1 6 1 ar 2 6 5 ar 3 1 2 ar 4 5 4 ar 5 8 9 1 6 7 9 1 7 7 10 1 8 2 10 1 9 2 3 ar 10 4 3 ar 11 3 11 1 12 4 12 1 13 5 13 1 14 6 14 1 15 8 15 1 16 8 16 1 17 8 17 1 18 9 18 1 19 9 19 1 20 10 20 1 21 10 21 1 @MOLECULE FDBF01731 19 19 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.7430 1.2200 -1.5010 O.2 1 UNK -0.2792 2 C -0.7590 1.0590 -0.2830 C.2 1 UNK 0.2041 3 N 0.2730 0.5690 0.5130 N.am 1 UNK -0.2879 4 C1 1.5550 0.1380 0.0960 C.ar 1 UNK 0.0361 5 C2 2.4720 -0.3250 1.0260 C.ar 1 UNK -0.0293 6 C3 3.7300 -0.7450 0.5960 C.ar 1 UNK -0.0571 7 C4 4.0560 -0.6960 -0.7600 C.ar 1 UNK -0.0614 8 C5 3.1230 -0.2280 -1.6850 C.ar 1 UNK -0.0600 9 C6 1.8640 0.1920 -1.2540 C.ar 1 UNK -0.0402 10 C7 2.1510 -0.3880 2.4850 C.3 1 UNK -0.0380 11 H -1.6327 1.3149 0.2031 H 1 UNK 0.1255 12 H1 0.0895 0.5162 1.4788 H 1 UNK 0.1545 13 H2 4.4200 -1.0921 1.2804 H 1 UNK 0.0621 14 H3 4.9874 -1.0061 -1.0783 H 1 UNK 0.0618 15 H4 3.3637 -0.1923 -2.6879 H 1 UNK 0.0618 16 H5 1.1697 0.5395 -1.9339 H 1 UNK 0.0636 17 H6 1.1547 -0.0328 2.6467 H 1 UNK 0.0278 18 H7 2.8403 0.2237 3.0286 H 1 UNK 0.0278 19 H8 2.2282 -1.4000 2.8238 H 1 UNK 0.0278 @BOND 1 8 9 ar 2 8 7 ar 3 1 2 2 4 9 4 ar 5 7 6 ar 6 2 3 am 7 4 3 1 8 4 5 ar 9 6 5 ar 10 5 10 1 11 2 11 1 12 3 12 1 13 6 13 1 14 7 14 1 15 8 15 1 16 9 16 1 17 10 17 1 18 10 18 1 19 10 19 1 @MOLECULE FDBF01732 25 25 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.9850 1.4150 0.5550 C.3 1 UNK 0.0215 2 C1 -2.3570 2.8860 0.4160 C.3 1 UNK -0.0570 3 O -0.7430 1.2200 -1.5010 O.2 1 UNK -0.2755 4 C2 -0.7590 1.0590 -0.2830 C.2 1 UNK 0.2169 5 N 0.2730 0.5690 0.5130 N.am 1 UNK -0.2853 6 C3 1.5550 0.1380 0.0960 C.ar 1 UNK 0.0363 7 C4 2.4720 -0.3250 1.0260 C.ar 1 UNK -0.0292 8 C5 3.7300 -0.7450 0.5960 C.ar 1 UNK -0.0571 9 C6 4.0560 -0.6960 -0.7600 C.ar 1 UNK -0.0614 10 C7 3.1230 -0.2280 -1.6850 C.ar 1 UNK -0.0600 11 C8 1.8640 0.1920 -1.2540 C.ar 1 UNK -0.0402 12 C9 2.1510 -0.3880 2.4850 C.3 1 UNK -0.0380 13 H -1.7743 1.2066 1.5831 H 1 UNK 0.0356 14 H1 -2.8089 0.8288 0.2051 H 1 UNK 0.0356 15 H2 -1.5461 3.4931 0.7607 H 1 UNK 0.0234 16 H3 -3.2292 3.0902 1.0012 H 1 UNK 0.0234 17 H4 -2.5569 3.1078 -0.6115 H 1 UNK 0.0234 18 H5 0.0895 0.5162 1.4788 H 1 UNK 0.1548 19 H6 4.4200 -1.0921 1.2804 H 1 UNK 0.0621 20 H7 4.9874 -1.0061 -1.0783 H 1 UNK 0.0618 21 H8 3.3637 -0.1923 -2.6879 H 1 UNK 0.0618 22 H9 1.1697 0.5395 -1.9339 H 1 UNK 0.0636 23 H10 1.1547 -0.0328 2.6467 H 1 UNK 0.0278 24 H11 2.8403 0.2237 3.0286 H 1 UNK 0.0278 25 H12 2.2282 -1.4000 2.8238 H 1 UNK 0.0278 @BOND 1 10 11 ar 2 10 9 ar 3 3 4 2 4 11 6 ar 5 9 8 ar 6 4 5 am 7 4 1 1 8 6 5 1 9 6 7 ar 10 2 1 1 11 8 7 ar 12 7 12 1 13 1 13 1 14 1 14 1 15 2 15 1 16 2 16 1 17 2 17 1 18 5 18 1 19 8 19 1 20 9 20 1 21 10 21 1 22 11 22 1 23 12 23 1 24 12 24 1 25 12 25 1 @MOLECULE FDBF01734 31 31 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.9850 1.4150 0.5550 C.3 1 UNK 0.0521 2 C1 -2.3570 2.8860 0.4160 C.3 1 UNK -0.0130 3 C2 -2.7640 -0.8280 0.2040 C.3 1 UNK -0.0441 4 O -0.7430 1.2200 -1.5010 O.2 1 UNK -0.2693 5 C3 -0.7590 1.0590 -0.2830 C.2 1 UNK 0.2651 6 N 0.2730 0.5690 0.5130 N.am 1 UNK -0.2807 7 N1 -3.0840 0.5840 0.0670 N.4 1 UNK 0.2334 8 C4 1.5550 0.1380 0.0960 C.ar 1 UNK 0.0365 9 C5 2.4720 -0.3250 1.0260 C.ar 1 UNK -0.0292 10 C6 3.7300 -0.7450 0.5960 C.ar 1 UNK -0.0571 11 C7 4.0560 -0.6960 -0.7600 C.ar 1 UNK -0.0614 12 C8 3.1230 -0.2280 -1.6850 C.ar 1 UNK -0.0600 13 C9 1.8640 0.1920 -1.2540 C.ar 1 UNK -0.0402 14 C10 2.1510 -0.3880 2.4850 C.3 1 UNK -0.0380 15 H -1.7796 1.2408 1.5905 H 1 UNK 0.0946 16 H1 -2.5713 3.1043 -0.6093 H 1 UNK 0.0289 17 H2 -1.5404 3.4932 0.7468 H 1 UNK 0.0289 18 H3 -3.2205 3.0935 1.0129 H 1 UNK 0.0289 19 H4 -3.5812 -1.4157 -0.1588 H 1 UNK 0.0777 20 H5 -2.5907 -1.0560 1.2349 H 1 UNK 0.0777 21 H6 -1.8847 -1.0511 -0.3634 H 1 UNK 0.0777 22 H7 0.0895 0.5162 1.4788 H 1 UNK 0.1550 23 H8 -3.9245 0.7903 0.6068 H 1 UNK 0.2018 24 H9 -3.2365 0.7904 -0.9202 H 1 UNK 0.2018 25 H10 4.4200 -1.0921 1.2804 H 1 UNK 0.0621 26 H11 4.9874 -1.0061 -1.0783 H 1 UNK 0.0618 27 H12 3.3637 -0.1923 -2.6879 H 1 UNK 0.0618 28 H13 1.1697 0.5395 -1.9339 H 1 UNK 0.0636 29 H14 1.1547 -0.0328 2.6467 H 1 UNK 0.0278 30 H15 2.8403 0.2237 3.0286 H 1 UNK 0.0278 31 H16 2.2282 -1.4000 2.8238 H 1 UNK 0.0278 @BOND 1 12 13 ar 2 12 11 ar 3 4 5 2 4 13 8 ar 5 11 10 ar 6 5 6 am 7 5 1 1 8 7 3 1 9 7 1 1 10 8 6 1 11 8 9 ar 12 2 1 1 13 10 9 ar 14 9 14 1 15 1 15 1 16 2 16 1 17 2 17 1 18 2 18 1 19 3 19 1 20 3 20 1 21 3 21 1 22 6 22 1 23 7 23 1 24 7 24 1 25 10 25 1 26 11 26 1 27 12 27 1 28 13 28 1 29 14 29 1 30 14 30 1 31 14 31 1 @MOLECULE FDBF01736 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 N 3.5190 0.8670 0.2030 N.4 1 UNK 0.2207 2 C 1.2920 -0.1170 -0.5950 C.3 1 UNK -0.0047 3 C1 2.2800 0.1430 0.4990 C.3 1 UNK -0.0240 4 C2 2.0850 -1.2500 -0.0230 C.3 1 UNK -0.0047 5 H 3.4832 1.7917 0.6319 H 1 UNK 0.1997 6 H1 3.6228 0.9645 -0.8070 H 1 UNK 0.1997 7 H2 4.3135 0.3488 0.5780 H 1 UNK 0.1997 8 H3 1.4914 0.2272 -1.5883 H 1 UNK 0.0322 9 H4 0.2499 0.0812 -0.7349 H 1 UNK 0.0322 10 H5 2.2381 0.6015 1.4649 H 1 UNK 0.0850 11 H6 2.8517 -1.7150 -0.6068 H 1 UNK 0.0322 12 H7 1.8455 -2.1961 0.4156 H 1 UNK 0.0322 @BOND 1 1 3 1 2 2 3 1 3 2 4 1 4 3 4 1 5 1 5 1 6 1 6 1 7 1 7 1 8 2 8 1 9 2 9 1 10 3 10 1 11 4 11 1 12 4 12 1 @MOLECULE FDBF01737 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.8000 0.1050 0.5070 O.3 1 UNK -0.3795 2 Cl 0.6120 2.2010 -0.2350 Cl 1 UNK -0.0951 3 C 0.2680 0.4570 -0.3720 C.3 1 UNK 0.1180 4 H -0.9834 -0.8443 0.4290 H 1 UNK 0.2110 5 H1 1.1431 -0.0996 -0.1086 H 1 UNK 0.0728 6 H2 -0.0136 0.2302 -1.3791 H 1 UNK 0.0728 @BOND 1 3 2 1 2 3 1 1 3 1 4 1 4 3 5 1 5 3 6 1 @MOLECULE FDBF01738 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 F 2.5540 -0.0300 -0.7400 F 1 UNK -0.1694 2 C 1.4910 -0.3370 0.0350 C.3 1 UNK 0.4031 3 F1 1.2640 -1.6630 -0.1010 F 1 UNK -0.1694 4 F2 1.8330 -0.1100 1.3210 F 1 UNK -0.1694 5 Cl 0.6120 2.2010 -0.2350 Cl 1 UNK -0.1162 6 C1 0.2680 0.4570 -0.3720 C.3 1 UNK 0.1177 7 H 0.0127 0.2231 -1.3844 H 1 UNK 0.0518 8 H1 -0.5488 0.2050 0.2716 H 1 UNK 0.0518 @BOND 1 1 2 1 2 6 5 1 3 6 2 1 4 3 2 1 5 2 4 1 6 6 7 1 7 6 8 1 @MOLECULE FDBF01739 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.8000 0.1050 0.5070 O.3 1 UNK -0.3064 2 F -3.0010 -0.1660 0.8120 F 1 UNK -0.1783 3 C -2.0750 0.2140 -0.1020 C.3 1 UNK 0.3477 4 F1 -2.1460 -0.6720 -1.1260 F 1 UNK -0.1783 5 Cl 0.6120 2.2010 -0.2350 Cl 1 UNK -0.0946 6 C1 0.2680 0.4570 -0.3720 C.3 1 UNK 0.1272 7 H -2.2374 1.2137 -0.4471 H 1 UNK 0.1361 8 H1 1.1431 -0.0996 -0.1086 H 1 UNK 0.0732 9 H2 -0.0136 0.2302 -1.3791 H 1 UNK 0.0732 @BOND 1 4 3 1 2 6 5 1 3 6 1 1 4 3 1 1 5 3 2 1 6 3 7 1 7 6 8 1 8 6 9 1 @MOLECULE FDBF01740 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.8000 0.1050 0.5070 O.3 1 UNK -0.3693 2 F 2.5540 -0.0300 -0.7400 F 1 UNK -0.1667 3 C 1.4910 -0.3370 0.0350 C.3 1 UNK 0.4294 4 F1 1.2640 -1.6630 -0.1010 F 1 UNK -0.1667 5 F2 1.8330 -0.1100 1.3210 F 1 UNK -0.1667 6 Cl 0.6120 2.2010 -0.2350 Cl 1 UNK -0.0817 7 C1 0.2680 0.4570 -0.3720 C.3 1 UNK 0.2243 8 H -1.5961 0.6031 0.2642 H 1 UNK 0.2117 9 H1 0.0019 0.2388 -1.3852 H 1 UNK 0.0858 @BOND 1 2 3 1 2 7 6 1 3 7 3 1 4 7 1 1 5 4 3 1 6 3 5 1 7 1 8 1 8 7 9 1 @MOLECULE FDBF01741 15 15 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.2590 0.8420 0.1630 C.3 1 UNK 0.0214 2 C1 3.1490 1.8550 -0.9580 C.3 1 UNK -0.0488 3 O 0.7870 1.2930 1.7330 O.2 1 UNK -0.2687 4 C2 0.9610 0.3140 1.0200 C.2 1 UNK 0.2628 5 N 2.0690 0.0190 0.2530 N.am 1 UNK -0.2201 6 C3 1.8970 -1.1630 -0.4410 C.2 1 UNK 0.3324 7 O1 2.6860 -1.6980 -1.2100 O.2 1 UNK -0.2500 8 N1 0.6330 -1.6500 -0.1010 N.am 1 UNK -0.1658 9 C4 -0.0580 -0.8020 0.8400 C.2 1 UNK 0.0842 10 H 3.3938 1.3611 1.0889 H 1 UNK 0.0467 11 H1 4.0938 0.2045 -0.0409 H 1 UNK 0.0467 12 H2 2.3183 2.5034 -0.7725 H 1 UNK 0.0245 13 H3 3.0026 1.3445 -1.8869 H 1 UNK 0.0245 14 H4 4.0484 2.4326 -1.0063 H 1 UNK 0.0245 15 H5 -0.9877 -0.9199 1.2722 H 1 UNK 0.0856 @BOND 1 7 6 2 2 2 1 1 3 6 8 1 4 6 5 am 5 8 9 2 6 1 5 1 7 5 4 am 8 9 4 1 9 4 3 2 10 1 10 1 11 1 11 1 12 2 12 1 13 2 13 1 14 2 14 1 15 9 15 1 @MOLECULE FDBF01742 21 21 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.4380 -2.0050 1.2020 O.3 1 UNK -0.4677 2 C 1.3780 -1.9660 -0.1650 C.2 1 UNK 0.3112 3 O1 1.7300 -2.8680 -0.9150 O.2 1 UNK -0.2505 4 C1 1.9590 -3.2140 1.7630 C.3 1 UNK 0.0817 5 C2 0.8270 -0.6200 -0.6070 C.3 1 UNK 0.0714 6 Cl 3.1830 0.3370 -2.3500 Cl 1 UNK -0.0832 7 C3 2.7350 1.0170 -0.8290 C.ar 1 UNK 0.0447 8 C4 1.6610 0.5350 -0.0980 C.ar 1 UNK -0.0184 9 C5 1.3120 1.0910 1.1230 C.ar 1 UNK -0.0567 10 C6 2.0580 2.1580 1.6260 C.ar 1 UNK -0.0614 11 C7 3.1420 2.6540 0.9010 C.ar 1 UNK -0.0604 12 C8 3.4800 2.0830 -0.3260 C.ar 1 UNK -0.0431 13 H 1.9622 -3.1395 2.8304 H 1 UNK 0.0661 14 H1 2.9585 -3.3678 1.4132 H 1 UNK 0.0661 15 H2 1.3459 -4.0387 1.4649 H 1 UNK 0.0661 16 H3 -0.1700 -0.5162 -0.2326 H 1 UNK 0.0427 17 H4 0.8467 -0.5926 -1.6765 H 1 UNK 0.0427 18 H5 0.5090 0.7198 1.6545 H 1 UNK 0.0621 19 H6 1.8079 2.5800 2.5340 H 1 UNK 0.0618 20 H7 3.6936 3.4432 1.2724 H 1 UNK 0.0618 21 H8 4.2821 2.4498 -0.8619 H 1 UNK 0.0632 @BOND 1 6 7 1 2 3 2 2 3 7 12 ar 4 7 8 ar 5 5 2 1 6 5 8 1 7 12 11 ar 8 2 1 1 9 8 9 ar 10 11 10 ar 11 9 10 ar 12 1 4 1 13 4 13 1 14 4 14 1 15 4 15 1 16 5 16 1 17 5 17 1 18 9 18 1 19 10 19 1 20 11 20 1 21 12 21 1 @MOLECULE FDBF01743 25 25 0 0 0 SMALL GASTEIGER @ATOM 1 N 3.0750 1.2150 -0.8570 N.4 1 UNK 0.2357 2 C 1.8620 0.4530 -0.5250 C.3 1 UNK -0.0327 3 C1 1.6820 0.7280 0.9570 C.3 1 UNK -0.0070 4 C2 3.1080 0.7060 1.5000 C.3 1 UNK 0.0037 5 C3 3.9790 1.0410 0.2900 C.3 1 UNK 0.0553 6 O 4.6080 -1.2320 0.2460 O.2 1 UNK -0.2694 7 C4 4.9110 -0.0760 -0.0600 C.2 1 UNK 0.2633 8 N1 6.0870 0.2750 -0.7250 N.am 1 UNK -0.3030 9 C5 7.0810 -0.7130 -1.1240 C.3 1 UNK 0.0030 10 C6 6.4070 1.6580 -1.0690 C.3 1 UNK 0.0030 11 H 2.8510 2.2016 -0.9871 H 1 UNK 0.2021 12 H1 3.4998 0.8882 -1.7248 H 1 UNK 0.2021 13 H2 2.0019 -0.5919 -0.7082 H 1 UNK 0.0814 14 H3 1.0131 0.7341 -1.1125 H 1 UNK 0.0814 15 H4 1.0859 -0.0321 1.4172 H 1 UNK 0.0319 16 H5 1.1767 1.6510 1.1509 H 1 UNK 0.0319 17 H6 3.2315 1.4385 2.2702 H 1 UNK 0.0327 18 H7 3.3634 -0.2358 1.9389 H 1 UNK 0.0327 19 H8 4.5566 1.9123 0.5182 H 1 UNK 0.0949 20 H9 7.8947 -0.2219 -1.6156 H 1 UNK 0.0428 21 H10 6.6340 -1.4188 -1.7926 H 1 UNK 0.0428 22 H11 7.4442 -1.2238 -0.2568 H 1 UNK 0.0428 23 H12 7.3511 1.6913 -1.5714 H 1 UNK 0.0428 24 H13 6.4573 2.2452 -0.1759 H 1 UNK 0.0428 25 H14 5.6470 2.0507 -1.7117 H 1 UNK 0.0428 @BOND 1 9 8 1 2 10 8 1 3 1 2 1 4 1 5 1 5 8 7 am 6 2 3 1 7 7 6 2 8 7 5 1 9 5 4 1 10 3 4 1 11 1 11 1 12 1 12 1 13 2 13 1 14 2 14 1 15 3 15 1 16 3 16 1 17 4 17 1 18 4 18 1 19 5 19 1 20 9 20 1 21 9 21 1 22 9 22 1 23 10 23 1 24 10 24 1 25 10 25 1 @MOLECULE FDBF01744 35 36 0 0 0 SMALL GASTEIGER @ATOM 1 N 9.1000 -0.5140 -0.1020 N.4 1 UNK 0.2375 2 C 10.0310 -0.3860 -1.2320 C.3 1 UNK -0.0316 3 C1 11.0130 -1.5580 -1.2740 C.3 1 UNK -0.0123 4 C2 11.7700 -1.6950 0.0430 C.3 1 UNK -0.0434 5 C3 10.7960 -1.7440 1.2140 C.3 1 UNK -0.0123 6 C4 9.8210 -0.5660 1.1770 C.3 1 UNK -0.0316 7 O 3.3610 1.4080 0.8130 O.co2 1 UNK -0.5317 8 C5 4.0320 1.4930 -0.4100 C.2 1 UNK 0.1276 9 O1 3.4580 1.5100 -1.4980 O.co2 1 UNK -0.5317 10 N1 5.4200 1.5560 -0.2520 N.am 1 UNK -0.3168 11 C6 6.1020 1.5360 1.0460 C.3 1 UNK 0.0183 12 C7 7.1720 0.4460 1.0790 C.3 1 UNK 0.0062 13 C8 8.1390 0.5890 -0.1040 C.3 1 UNK -0.0180 14 C9 7.3660 0.6110 -1.4290 C.3 1 UNK 0.0062 15 C10 6.2930 1.6980 -1.4170 C.3 1 UNK 0.0183 16 H 8.5912 -1.3912 -0.2113 H 1 UNK 0.2036 17 H1 9.4722 -0.3658 -2.1443 H 1 UNK 0.0814 18 H2 10.5884 0.5194 -1.1114 H 1 UNK 0.0814 19 H3 11.7156 -1.3957 -2.0645 H 1 UNK 0.0317 20 H4 10.4578 -2.4577 -1.4393 H 1 UNK 0.0317 21 H5 12.4233 -0.8561 0.1629 H 1 UNK 0.0269 22 H6 12.3361 -2.6028 0.0247 H 1 UNK 0.0269 23 H7 11.3494 -1.7095 2.1291 H 1 UNK 0.0317 24 H8 10.2321 -2.6508 1.1459 H 1 UNK 0.0317 25 H9 9.1135 -0.6732 1.9725 H 1 UNK 0.0814 26 H10 10.3793 0.3399 1.2887 H 1 UNK 0.0814 27 H11 5.3843 1.3467 1.8167 H 1 UNK 0.0466 28 H12 6.5730 2.4842 1.2010 H 1 UNK 0.0466 29 H13 7.7231 0.5241 1.9929 H 1 UNK 0.0335 30 H14 6.6901 -0.5070 1.0123 H 1 UNK 0.0335 31 H15 8.6685 1.5133 -0.0025 H 1 UNK 0.0852 32 H16 8.0493 0.8023 -2.2299 H 1 UNK 0.0335 33 H17 6.8895 -0.3378 -1.5622 H 1 UNK 0.0335 34 H18 5.7048 1.6196 -2.3073 H 1 UNK 0.0466 35 H19 6.7737 2.6528 -1.3699 H 1 UNK 0.0466 @BOND 1 9 8 ar 2 14 15 1 3 14 13 1 4 15 10 1 5 3 2 1 6 3 4 1 7 2 1 1 8 8 10 am 9 8 7 ar 10 10 11 1 11 13 1 1 12 13 12 1 13 1 6 1 14 4 5 1 15 11 12 1 16 6 5 1 17 1 16 1 18 2 17 1 19 2 18 1 20 3 19 1 21 3 20 1 22 4 21 1 23 4 22 1 24 5 23 1 25 5 24 1 26 6 25 1 27 6 26 1 28 11 27 1 29 11 28 1 30 12 29 1 31 12 30 1 32 13 31 1 33 14 32 1 34 14 33 1 35 15 34 1 36 15 35 1 @MOLECULE FDBF01745 19 19 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.3610 1.4080 0.8130 O.co2 1 UNK -0.5317 2 C 4.0320 1.4930 -0.4100 C.2 1 UNK 0.1276 3 O1 3.4580 1.5100 -1.4980 O.co2 1 UNK -0.5317 4 N 5.4200 1.5560 -0.2520 N.am 1 UNK -0.3172 5 C1 6.1020 1.5360 1.0460 C.3 1 UNK 0.0132 6 C2 7.1720 0.4460 1.0790 C.3 1 UNK -0.0371 7 C3 8.1390 0.5890 -0.1040 C.3 1 UNK -0.0502 8 C4 7.3660 0.6110 -1.4290 C.3 1 UNK -0.0371 9 C5 6.2930 1.6980 -1.4170 C.3 1 UNK 0.0132 10 H 5.3843 1.3467 1.8167 H 1 UNK 0.0464 11 H1 6.5730 2.4842 1.2010 H 1 UNK 0.0464 12 H2 6.6975 -0.5118 1.0294 H 1 UNK 0.0280 13 H3 7.7285 0.5418 1.9878 H 1 UNK 0.0280 14 H4 8.8180 -0.2380 -0.1059 H 1 UNK 0.0266 15 H5 8.6778 1.5078 -0.0019 H 1 UNK 0.0266 16 H6 6.8992 -0.3402 -1.5779 H 1 UNK 0.0280 17 H7 8.0536 0.8186 -2.2221 H 1 UNK 0.0280 18 H8 6.7662 2.6572 -1.3855 H 1 UNK 0.0464 19 H9 5.6999 1.6031 -2.3025 H 1 UNK 0.0464 @BOND 1 1 2 ar 2 2 3 ar 3 2 4 am 4 4 5 1 5 4 9 1 6 5 6 1 7 6 7 1 8 7 8 1 9 8 9 1 10 5 10 1 11 5 11 1 12 6 12 1 13 6 13 1 14 7 14 1 15 7 15 1 16 8 16 1 17 8 17 1 18 9 18 1 19 9 19 1 @MOLECULE FDBF01746 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 S -2.2490 -0.8430 0.0000 S.2 1 UNK -0.0129 2 C -0.6320 -0.4710 -0.0000 C.ar 1 UNK 0.1577 3 N 0.0190 0.7910 -0.0000 N.ar 1 UNK -0.3295 4 C1 1.3830 0.5700 0.0000 C.ar 1 UNK 0.0225 5 C2 1.6190 -0.7480 0.0000 C.ar 1 UNK 0.0201 6 N1 0.4220 -1.4170 0.0000 N.ar 1 UNK -0.3403 7 C3 -0.5620 2.1180 0.0000 C.3 1 UNK 0.0137 8 H 2.1067 1.3057 0.0000 H 1 UNK 0.0824 9 H1 2.5518 -1.1894 0.0000 H 1 UNK 0.0822 10 H2 0.3130 -2.3955 0.0000 H 1 UNK 0.1673 11 H3 -1.6292 2.0401 0.0000 H 1 UNK 0.0456 12 H4 -0.2430 2.6470 -0.8737 H 1 UNK 0.0456 13 H5 -0.2430 2.6470 0.8736 H 1 UNK 0.0456 @BOND 1 1 2 2 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 4 8 1 9 5 9 1 10 6 10 1 11 7 11 1 12 7 12 1 13 7 13 1 @MOLECULE FDBF01747 18 18 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.2990 3.8780 0.3010 O.2 1 UNK -0.2970 2 C 2.7470 2.7680 0.0460 C.2 1 UNK 0.1387 3 C1 1.9030 1.5210 -0.1220 C.3 1 UNK 0.0171 4 C2 2.9680 0.4210 -0.0000 C.3 1 UNK -0.0172 5 C3 4.2150 1.0450 -0.6410 C.3 1 UNK 0.0625 6 C4 4.2150 2.4900 -0.1500 C.3 1 UNK 0.0321 7 O1 5.3810 0.3680 -0.1990 O.3 1 UNK -0.3913 8 C5 0.8050 1.4160 0.9230 C.3 1 UNK -0.0556 9 H 1.3521 1.4816 -1.0385 H 1 UNK 0.0375 10 H1 3.1484 0.1774 1.0262 H 1 UNK 0.0297 11 H2 2.6741 -0.4933 -0.4718 H 1 UNK 0.0297 12 H3 4.2056 0.9809 -1.7090 H 1 UNK 0.0597 13 H4 4.6387 3.1467 -0.8808 H 1 UNK 0.0367 14 H5 4.7992 2.6401 0.7338 H 1 UNK 0.0367 15 H6 5.4277 0.4030 0.7692 H 1 UNK 0.2098 16 H7 1.2391 1.4447 1.9006 H 1 UNK 0.0236 17 H8 0.2769 0.4943 0.7942 H 1 UNK 0.0236 18 H9 0.1257 2.2350 0.8102 H 1 UNK 0.0236 @BOND 1 5 7 1 2 5 6 1 3 5 4 1 4 6 2 1 5 3 4 1 6 3 2 1 7 3 8 1 8 2 1 2 9 3 9 1 10 4 10 1 11 4 11 1 12 5 12 1 13 6 13 1 14 6 14 1 15 7 15 1 16 8 16 1 17 8 17 1 18 8 18 1 @MOLECULE FDBF01748 19 19 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.2990 3.8780 0.3010 O.2 1 UNK -0.2973 2 C 2.7470 2.7680 0.0460 C.2 1 UNK 0.1365 3 C1 1.9030 1.5210 -0.1220 C.3 1 UNK 0.0145 4 C2 2.9680 0.4210 -0.0000 C.3 1 UNK 0.0099 5 C3 4.2150 1.0450 -0.6410 C.3 1 UNK 0.0685 6 C4 4.2150 2.4900 -0.1500 C.3 1 UNK 0.0324 7 O1 5.3810 0.3680 -0.1990 O.3 1 UNK -0.3908 8 C5 2.5530 -0.8570 -0.6570 C.2 1 UNK -0.0852 9 C6 2.4630 -2.0310 -0.0150 C.2 1 UNK -0.1023 10 H 1.1655 1.4399 0.6490 H 1 UNK 0.0348 11 H1 1.3420 1.4899 -1.0326 H 1 UNK 0.0348 12 H2 3.1396 0.1301 1.0153 H 1 UNK 0.0372 13 H3 4.2056 0.9809 -1.7090 H 1 UNK 0.0603 14 H4 4.6387 3.1467 -0.8808 H 1 UNK 0.0367 15 H5 4.7992 2.6401 0.7338 H 1 UNK 0.0367 16 H6 5.4277 0.4030 0.7692 H 1 UNK 0.2098 17 H7 2.3226 -0.8340 -1.6627 H 1 UNK 0.0570 18 H8 2.6866 -2.0875 0.9909 H 1 UNK 0.0532 19 H9 2.1701 -2.8779 -0.5269 H 1 UNK 0.0532 @BOND 1 8 9 2 2 8 4 1 3 5 7 1 4 5 6 1 5 5 4 1 6 6 2 1 7 3 4 1 8 3 2 1 9 2 1 2 10 3 10 1 11 3 11 1 12 4 12 1 13 5 13 1 14 6 14 1 15 6 15 1 16 7 16 1 17 8 17 1 18 9 18 1 19 9 19 1 @MOLECULE FDBF01749 22 22 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.2990 3.8780 0.3010 O.2 1 UNK -0.2970 2 C 2.7470 2.7680 0.0460 C.2 1 UNK 0.1392 3 C1 1.9030 1.5210 -0.1220 C.3 1 UNK 0.0234 4 C2 2.9680 0.4210 -0.0000 C.3 1 UNK 0.0125 5 C3 4.2150 1.0450 -0.6410 C.3 1 UNK 0.0687 6 C4 4.2150 2.4900 -0.1500 C.3 1 UNK 0.0327 7 O1 5.3810 0.3680 -0.1990 O.3 1 UNK -0.3908 8 C5 0.8050 1.4160 0.9230 C.3 1 UNK -0.0551 9 C6 2.5530 -0.8570 -0.6570 C.2 1 UNK -0.0849 10 C7 2.4630 -2.0310 -0.0150 C.2 1 UNK -0.1023 11 H 1.3521 1.4816 -1.0385 H 1 UNK 0.0381 12 H1 3.1396 0.1301 1.0153 H 1 UNK 0.0375 13 H2 4.2056 0.9809 -1.7090 H 1 UNK 0.0603 14 H3 4.6387 3.1467 -0.8808 H 1 UNK 0.0367 15 H4 4.7992 2.6401 0.7338 H 1 UNK 0.0367 16 H5 5.4277 0.4030 0.7692 H 1 UNK 0.2098 17 H6 1.2391 1.4447 1.9006 H 1 UNK 0.0237 18 H7 0.2769 0.4943 0.7942 H 1 UNK 0.0237 19 H8 0.1257 2.2350 0.8102 H 1 UNK 0.0237 20 H9 2.3226 -0.8340 -1.6627 H 1 UNK 0.0570 21 H10 2.6866 -2.0875 0.9909 H 1 UNK 0.0532 22 H11 2.1701 -2.8779 -0.5269 H 1 UNK 0.0532 @BOND 1 9 10 2 2 9 4 1 3 5 7 1 4 5 6 1 5 5 4 1 6 6 2 1 7 3 4 1 8 3 2 1 9 3 8 1 10 2 1 2 11 3 11 1 12 4 12 1 13 5 13 1 14 6 14 1 15 6 15 1 16 7 16 1 17 8 17 1 18 8 18 1 19 8 19 1 20 9 20 1 21 10 21 1 22 10 22 1 @MOLECULE FDBF01750 23 23 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.2990 3.8780 0.3010 O.2 1 UNK -0.2973 2 C 2.7470 2.7680 0.0460 C.2 1 UNK 0.1365 3 C1 1.9030 1.5210 -0.1220 C.3 1 UNK 0.0145 4 C2 2.9680 0.4210 -0.0000 C.3 1 UNK 0.0102 5 C3 4.2150 1.0450 -0.6410 C.3 1 UNK 0.0685 6 C4 4.2150 2.4900 -0.1500 C.3 1 UNK 0.0324 7 O1 5.3810 0.3680 -0.1990 O.3 1 UNK -0.3908 8 C5 2.5530 -0.8570 -0.6570 C.2 1 UNK -0.0799 9 C6 2.4630 -2.0310 -0.0150 C.2 1 UNK -0.0625 10 C7 2.0460 -3.3130 -0.6800 C.3 1 UNK 0.0624 11 O2 3.1350 -4.2360 -0.5980 O.3 1 UNK -0.3910 12 H 1.1655 1.4399 0.6490 H 1 UNK 0.0348 13 H1 1.3420 1.4899 -1.0326 H 1 UNK 0.0348 14 H2 3.1396 0.1301 1.0153 H 1 UNK 0.0372 15 H3 4.2056 0.9809 -1.7090 H 1 UNK 0.0603 16 H4 4.6387 3.1467 -0.8808 H 1 UNK 0.0367 17 H5 4.7992 2.6401 0.7338 H 1 UNK 0.0367 18 H6 5.4277 0.4030 0.7692 H 1 UNK 0.2098 19 H7 2.3226 -0.8340 -1.6627 H 1 UNK 0.0573 20 H8 2.6926 -2.0556 0.9908 H 1 UNK 0.0592 21 H9 1.1903 -3.7177 -0.1811 H 1 UNK 0.0601 22 H10 1.7924 -3.1319 -1.7036 H 1 UNK 0.0601 23 H11 3.3564 -4.3929 0.3333 H 1 UNK 0.2098 @BOND 1 10 11 1 2 10 9 1 3 8 9 2 4 8 4 1 5 5 7 1 6 5 6 1 7 5 4 1 8 6 2 1 9 3 4 1 10 3 2 1 11 2 1 2 12 3 12 1 13 3 13 1 14 4 14 1 15 5 15 1 16 6 16 1 17 6 17 1 18 7 18 1 19 8 19 1 20 9 20 1 21 10 21 1 22 10 22 1 23 11 23 1 @MOLECULE FDBF01751 21 21 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.2990 3.8780 0.3010 O.2 1 UNK -0.2970 2 C 2.7470 2.7680 0.0460 C.2 1 UNK 0.1389 3 C1 1.9030 1.5210 -0.1220 C.3 1 UNK 0.0197 4 C2 2.9680 0.4210 -0.0000 C.3 1 UNK -0.0169 5 C3 4.2150 1.0450 -0.6410 C.3 1 UNK 0.0625 6 C4 4.2150 2.4900 -0.1500 C.3 1 UNK 0.0322 7 O1 5.3810 0.3680 -0.1990 O.3 1 UNK -0.3913 8 C5 0.8050 1.4160 0.9230 C.3 1 UNK -0.0463 9 C6 -0.4110 2.2640 0.5470 C.3 1 UNK -0.0646 10 H 1.3521 1.4816 -1.0385 H 1 UNK 0.0378 11 H1 3.1484 0.1774 1.0262 H 1 UNK 0.0297 12 H2 2.6741 -0.4933 -0.4718 H 1 UNK 0.0297 13 H3 4.2056 0.9809 -1.7090 H 1 UNK 0.0597 14 H4 4.6387 3.1467 -0.8808 H 1 UNK 0.0367 15 H5 4.7992 2.6401 0.7338 H 1 UNK 0.0367 16 H6 5.4277 0.4030 0.7692 H 1 UNK 0.2098 17 H7 1.1870 1.7541 1.8636 H 1 UNK 0.0269 18 H8 0.4953 0.3935 0.9824 H 1 UNK 0.0269 19 H9 -0.1224 3.2923 0.4822 H 1 UNK 0.0230 20 H10 -1.1685 2.1525 1.2945 H 1 UNK 0.0230 21 H11 -0.7928 1.9404 -0.3987 H 1 UNK 0.0230 @BOND 1 5 7 1 2 5 6 1 3 5 4 1 4 6 2 1 5 3 4 1 6 3 2 1 7 3 8 1 8 2 1 2 9 9 8 1 10 3 10 1 11 4 11 1 12 4 12 1 13 5 13 1 14 6 14 1 15 6 15 1 16 7 16 1 17 8 17 1 18 8 18 1 19 9 19 1 20 9 20 1 21 9 21 1 @MOLECULE FDBF01752 25 25 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.2990 3.8780 0.3010 O.2 1 UNK -0.2970 2 C 2.7470 2.7680 0.0460 C.2 1 UNK 0.1395 3 C1 1.9030 1.5210 -0.1220 C.3 1 UNK 0.0259 4 C2 2.9680 0.4210 -0.0000 C.3 1 UNK 0.0128 5 C3 4.2150 1.0450 -0.6410 C.3 1 UNK 0.0687 6 C4 4.2150 2.4900 -0.1500 C.3 1 UNK 0.0327 7 O1 5.3810 0.3680 -0.1990 O.3 1 UNK -0.3908 8 C5 0.8050 1.4160 0.9230 C.3 1 UNK -0.0457 9 C6 -0.4110 2.2640 0.5470 C.3 1 UNK -0.0646 10 C7 2.5530 -0.8570 -0.6570 C.2 1 UNK -0.0849 11 C8 2.4630 -2.0310 -0.0150 C.2 1 UNK -0.1023 12 H 1.3521 1.4816 -1.0385 H 1 UNK 0.0384 13 H1 3.1396 0.1301 1.0153 H 1 UNK 0.0375 14 H2 4.2056 0.9809 -1.7090 H 1 UNK 0.0603 15 H3 4.6387 3.1467 -0.8808 H 1 UNK 0.0367 16 H4 4.7992 2.6401 0.7338 H 1 UNK 0.0367 17 H5 5.4277 0.4030 0.7692 H 1 UNK 0.2098 18 H6 1.1870 1.7541 1.8636 H 1 UNK 0.0269 19 H7 0.4953 0.3935 0.9824 H 1 UNK 0.0269 20 H8 -0.1224 3.2923 0.4822 H 1 UNK 0.0230 21 H9 -1.1685 2.1525 1.2945 H 1 UNK 0.0230 22 H10 -0.7928 1.9404 -0.3987 H 1 UNK 0.0230 23 H11 2.3226 -0.8340 -1.6627 H 1 UNK 0.0570 24 H12 2.6866 -2.0875 0.9909 H 1 UNK 0.0532 25 H13 2.1701 -2.8779 -0.5269 H 1 UNK 0.0532 @BOND 1 10 11 2 2 10 4 1 3 5 7 1 4 5 6 1 5 5 4 1 6 6 2 1 7 3 4 1 8 3 2 1 9 3 8 1 10 2 1 2 11 9 8 1 12 3 12 1 13 4 13 1 14 5 14 1 15 6 15 1 16 6 16 1 17 7 17 1 18 8 18 1 19 8 19 1 20 9 20 1 21 9 21 1 22 9 22 1 23 10 23 1 24 11 24 1 25 11 25 1 @MOLECULE FDBF01753 24 24 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.2990 3.8780 0.3010 O.2 1 UNK -0.2970 2 C 2.7470 2.7680 0.0460 C.2 1 UNK 0.1389 3 C1 1.9030 1.5210 -0.1220 C.3 1 UNK 0.0199 4 C2 2.9680 0.4210 -0.0000 C.3 1 UNK -0.0169 5 C3 4.2150 1.0450 -0.6410 C.3 1 UNK 0.0625 6 C4 4.2150 2.4900 -0.1500 C.3 1 UNK 0.0322 7 O1 5.3810 0.3680 -0.1990 O.3 1 UNK -0.3913 8 C5 0.8050 1.4160 0.9230 C.3 1 UNK -0.0437 9 C6 -0.4110 2.2640 0.5470 C.3 1 UNK -0.0553 10 C7 -1.4970 2.1830 1.6220 C.3 1 UNK -0.0653 11 H 1.3521 1.4816 -1.0385 H 1 UNK 0.0378 12 H1 3.1484 0.1774 1.0262 H 1 UNK 0.0297 13 H2 2.6741 -0.4933 -0.4718 H 1 UNK 0.0297 14 H3 4.2056 0.9809 -1.7090 H 1 UNK 0.0597 15 H4 4.6387 3.1467 -0.8808 H 1 UNK 0.0367 16 H5 4.7992 2.6401 0.7338 H 1 UNK 0.0367 17 H6 5.4277 0.4030 0.7692 H 1 UNK 0.2098 18 H7 1.1870 1.7541 1.8636 H 1 UNK 0.0272 19 H8 0.4953 0.3935 0.9824 H 1 UNK 0.0272 20 H9 -0.8106 1.9092 -0.3800 H 1 UNK 0.0263 21 H10 -0.0983 3.2834 0.4580 H 1 UNK 0.0263 22 H11 -1.8222 1.1688 1.7247 H 1 UNK 0.0230 23 H12 -2.3264 2.7965 1.3380 H 1 UNK 0.0230 24 H13 -1.1018 2.5271 2.5549 H 1 UNK 0.0230 @BOND 1 5 7 1 2 5 6 1 3 5 4 1 4 6 2 1 5 3 4 1 6 3 2 1 7 3 8 1 8 2 1 2 9 9 8 1 10 9 10 1 11 3 11 1 12 4 12 1 13 4 13 1 14 5 14 1 15 6 15 1 16 6 16 1 17 7 17 1 18 8 18 1 19 8 19 1 20 9 20 1 21 9 21 1 22 10 22 1 23 10 23 1 24 10 24 1 @MOLECULE FDBF01754 16 15 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.3880 -3.0510 0.0670 C.3 1 UNK -0.0626 2 C1 2.5530 -0.8570 -0.6570 C.2 1 UNK -0.1002 3 C2 2.4630 -2.0310 -0.0150 C.2 1 UNK -0.0630 4 C3 2.0460 -3.3130 -0.6800 C.3 1 UNK 0.0729 5 O 3.1350 -4.2360 -0.5980 O.3 1 UNK -0.3878 6 C4 0.8350 -3.9700 -0.0050 C.3 1 UNK -0.0261 7 H -1.1938 -3.5666 0.5463 H 1 UNK 0.0231 8 H1 -0.6824 -2.7709 -0.9228 H 1 UNK 0.0231 9 H2 -0.1422 -2.1735 0.6278 H 1 UNK 0.0231 10 H3 2.8454 -0.0100 -0.1450 H 1 UNK 0.0533 11 H4 2.3298 -0.8006 -1.6630 H 1 UNK 0.0533 12 H5 2.6926 -2.0556 0.9908 H 1 UNK 0.0592 13 H6 1.7781 -3.0759 -1.6884 H 1 UNK 0.0637 14 H7 3.3367 -4.4162 0.3335 H 1 UNK 0.2102 15 H8 1.1103 -4.2483 0.9908 H 1 UNK 0.0291 16 H9 0.5614 -4.8174 -0.5982 H 1 UNK 0.0291 @BOND 1 4 5 1 2 4 3 1 3 4 6 1 4 2 3 2 5 6 1 1 6 1 7 1 7 1 8 1 8 1 9 1 9 2 10 1 10 2 11 1 11 3 12 1 12 4 13 1 13 5 14 1 14 6 15 1 15 6 16 1 @MOLECULE FDBF01755 26 26 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.2990 3.8780 0.3010 O.2 1 UNK -0.2970 2 C 2.7470 2.7680 0.0460 C.2 1 UNK 0.1392 3 C1 1.9030 1.5210 -0.1220 C.3 1 UNK 0.0234 4 C2 2.9680 0.4210 -0.0000 C.3 1 UNK 0.0128 5 C3 4.2150 1.0450 -0.6410 C.3 1 UNK 0.0687 6 C4 4.2150 2.4900 -0.1500 C.3 1 UNK 0.0327 7 O1 5.3810 0.3680 -0.1990 O.3 1 UNK -0.3908 8 C5 0.8050 1.4160 0.9230 C.3 1 UNK -0.0551 9 C6 2.5530 -0.8570 -0.6570 C.2 1 UNK -0.0796 10 C7 2.4630 -2.0310 -0.0150 C.2 1 UNK -0.0625 11 C8 2.0460 -3.3130 -0.6800 C.3 1 UNK 0.0624 12 O2 3.1350 -4.2360 -0.5980 O.3 1 UNK -0.3910 13 H 1.3521 1.4816 -1.0385 H 1 UNK 0.0381 14 H1 3.1396 0.1301 1.0153 H 1 UNK 0.0375 15 H2 4.2056 0.9809 -1.7090 H 1 UNK 0.0603 16 H3 4.6387 3.1467 -0.8808 H 1 UNK 0.0367 17 H4 4.7992 2.6401 0.7338 H 1 UNK 0.0367 18 H5 5.4277 0.4030 0.7692 H 1 UNK 0.2098 19 H6 1.2391 1.4447 1.9006 H 1 UNK 0.0237 20 H7 0.2769 0.4943 0.7942 H 1 UNK 0.0237 21 H8 0.1257 2.2350 0.8102 H 1 UNK 0.0237 22 H9 2.3226 -0.8340 -1.6627 H 1 UNK 0.0573 23 H10 2.6926 -2.0556 0.9908 H 1 UNK 0.0592 24 H11 1.1903 -3.7177 -0.1811 H 1 UNK 0.0601 25 H12 1.7924 -3.1319 -1.7036 H 1 UNK 0.0601 26 H13 3.3564 -4.3929 0.3333 H 1 UNK 0.2098 @BOND 1 11 12 1 2 11 10 1 3 9 10 2 4 9 4 1 5 5 7 1 6 5 6 1 7 5 4 1 8 6 2 1 9 3 4 1 10 3 2 1 11 3 8 1 12 2 1 2 13 3 13 1 14 4 14 1 15 5 15 1 16 6 16 1 17 6 17 1 18 7 18 1 19 8 19 1 20 8 20 1 21 8 21 1 22 9 22 1 23 10 23 1 24 11 24 1 25 11 25 1 26 12 26 1 @MOLECULE FDBF01756 26 26 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.2990 3.8780 0.3010 O.2 1 UNK -0.2973 2 C 2.7470 2.7680 0.0460 C.2 1 UNK 0.1365 3 C1 1.9030 1.5210 -0.1220 C.3 1 UNK 0.0145 4 C2 2.9680 0.4210 -0.0000 C.3 1 UNK 0.0102 5 C3 4.2150 1.0450 -0.6410 C.3 1 UNK 0.0685 6 C4 4.2150 2.4900 -0.1500 C.3 1 UNK 0.0324 7 O1 5.3810 0.3680 -0.1990 O.3 1 UNK -0.3908 8 C5 2.5530 -0.8570 -0.6570 C.2 1 UNK -0.0796 9 C6 2.4630 -2.0310 -0.0150 C.2 1 UNK -0.0597 10 C7 2.0460 -3.3130 -0.6800 C.3 1 UNK 0.0706 11 O2 3.1350 -4.2360 -0.5980 O.3 1 UNK -0.3880 12 C8 0.8350 -3.9700 -0.0050 C.3 1 UNK -0.0353 13 H 1.1655 1.4399 0.6490 H 1 UNK 0.0348 14 H1 1.3420 1.4899 -1.0326 H 1 UNK 0.0348 15 H2 3.1396 0.1301 1.0153 H 1 UNK 0.0372 16 H3 4.2056 0.9809 -1.7090 H 1 UNK 0.0603 17 H4 4.6387 3.1467 -0.8808 H 1 UNK 0.0367 18 H5 4.7992 2.6401 0.7338 H 1 UNK 0.0367 19 H6 5.4277 0.4030 0.7692 H 1 UNK 0.2098 20 H7 2.3226 -0.8340 -1.6627 H 1 UNK 0.0573 21 H8 2.6926 -2.0556 0.9908 H 1 UNK 0.0594 22 H9 1.7781 -3.0759 -1.6884 H 1 UNK 0.0635 23 H10 3.3367 -4.4162 0.3335 H 1 UNK 0.2102 24 H11 1.0807 -4.2162 1.0069 H 1 UNK 0.0258 25 H12 0.5713 -4.8614 -0.5350 H 1 UNK 0.0258 26 H13 0.0084 -3.2907 -0.0162 H 1 UNK 0.0258 @BOND 1 10 11 1 2 10 9 1 3 10 12 1 4 8 9 2 5 8 4 1 6 5 7 1 7 5 6 1 8 5 4 1 9 6 2 1 10 3 4 1 11 3 2 1 12 2 1 2 13 3 13 1 14 3 14 1 15 4 15 1 16 5 16 1 17 6 17 1 18 6 18 1 19 7 19 1 20 8 20 1 21 9 21 1 22 10 22 1 23 11 23 1 24 12 24 1 25 12 25 1 26 12 26 1 @MOLECULE FDBF01757 28 28 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.2990 3.8780 0.3010 O.2 1 UNK -0.2970 2 C 2.7470 2.7680 0.0460 C.2 1 UNK 0.1395 3 C1 1.9030 1.5210 -0.1220 C.3 1 UNK 0.0262 4 C2 2.9680 0.4210 -0.0000 C.3 1 UNK 0.0128 5 C3 4.2150 1.0450 -0.6410 C.3 1 UNK 0.0687 6 C4 4.2150 2.4900 -0.1500 C.3 1 UNK 0.0327 7 O1 5.3810 0.3680 -0.1990 O.3 1 UNK -0.3908 8 C5 0.8050 1.4160 0.9230 C.3 1 UNK -0.0431 9 C6 -0.4110 2.2640 0.5470 C.3 1 UNK -0.0553 10 C7 2.5530 -0.8570 -0.6570 C.2 1 UNK -0.0849 11 C8 2.4630 -2.0310 -0.0150 C.2 1 UNK -0.1023 12 C9 -1.4970 2.1830 1.6220 C.3 1 UNK -0.0653 13 H 1.3521 1.4816 -1.0385 H 1 UNK 0.0384 14 H1 3.1396 0.1301 1.0153 H 1 UNK 0.0375 15 H2 4.2056 0.9809 -1.7090 H 1 UNK 0.0603 16 H3 4.6387 3.1467 -0.8808 H 1 UNK 0.0367 17 H4 4.7992 2.6401 0.7338 H 1 UNK 0.0367 18 H5 5.4277 0.4030 0.7692 H 1 UNK 0.2098 19 H6 1.1870 1.7541 1.8636 H 1 UNK 0.0272 20 H7 0.4953 0.3935 0.9824 H 1 UNK 0.0272 21 H8 -0.8106 1.9092 -0.3800 H 1 UNK 0.0263 22 H9 -0.0983 3.2834 0.4580 H 1 UNK 0.0263 23 H10 2.3226 -0.8340 -1.6627 H 1 UNK 0.0570 24 H11 2.6866 -2.0875 0.9909 H 1 UNK 0.0532 25 H12 2.1701 -2.8779 -0.5269 H 1 UNK 0.0532 26 H13 -1.8222 1.1688 1.7247 H 1 UNK 0.0230 27 H14 -2.3264 2.7965 1.3380 H 1 UNK 0.0230 28 H15 -1.1018 2.5271 2.5549 H 1 UNK 0.0230 @BOND 1 10 11 2 2 10 4 1 3 5 7 1 4 5 6 1 5 5 4 1 6 6 2 1 7 3 4 1 8 3 2 1 9 3 8 1 10 2 1 2 11 9 8 1 12 9 12 1 13 3 13 1 14 4 14 1 15 5 15 1 16 6 16 1 17 6 17 1 18 7 18 1 19 8 19 1 20 8 20 1 21 9 21 1 22 9 22 1 23 10 23 1 24 11 24 1 25 11 25 1 26 12 26 1 27 12 27 1 28 12 28 1 @MOLECULE FDBF01758 29 29 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.3880 -3.0510 0.0670 C.3 1 UNK -0.0626 2 O 2.2990 3.8780 0.3010 O.2 1 UNK -0.2973 3 C1 2.7470 2.7680 0.0460 C.2 1 UNK 0.1365 4 C2 1.9030 1.5210 -0.1220 C.3 1 UNK 0.0145 5 C3 2.9680 0.4210 -0.0000 C.3 1 UNK 0.0102 6 C4 4.2150 1.0450 -0.6410 C.3 1 UNK 0.0685 7 C5 4.2150 2.4900 -0.1500 C.3 1 UNK 0.0324 8 O1 5.3810 0.3680 -0.1990 O.3 1 UNK -0.3908 9 C6 2.5530 -0.8570 -0.6570 C.2 1 UNK -0.0796 10 C7 2.4630 -2.0310 -0.0150 C.2 1 UNK -0.0595 11 C8 2.0460 -3.3130 -0.6800 C.3 1 UNK 0.0731 12 O2 3.1350 -4.2360 -0.5980 O.3 1 UNK -0.3878 13 C9 0.8350 -3.9700 -0.0050 C.3 1 UNK -0.0261 14 H -1.1938 -3.5666 0.5463 H 1 UNK 0.0231 15 H1 -0.6824 -2.7709 -0.9228 H 1 UNK 0.0231 16 H2 -0.1422 -2.1735 0.6278 H 1 UNK 0.0231 17 H3 1.1655 1.4399 0.6490 H 1 UNK 0.0348 18 H4 1.3420 1.4899 -1.0326 H 1 UNK 0.0348 19 H5 3.1396 0.1301 1.0153 H 1 UNK 0.0372 20 H6 4.2056 0.9809 -1.7090 H 1 UNK 0.0603 21 H7 4.6387 3.1467 -0.8808 H 1 UNK 0.0367 22 H8 4.7992 2.6401 0.7338 H 1 UNK 0.0367 23 H9 5.4277 0.4030 0.7692 H 1 UNK 0.2098 24 H10 2.3226 -0.8340 -1.6627 H 1 UNK 0.0573 25 H11 2.6926 -2.0556 0.9908 H 1 UNK 0.0594 26 H12 1.7781 -3.0759 -1.6884 H 1 UNK 0.0637 27 H13 3.3367 -4.4162 0.3335 H 1 UNK 0.2102 28 H14 1.1103 -4.2483 0.9908 H 1 UNK 0.0291 29 H15 0.5614 -4.8174 -0.5982 H 1 UNK 0.0291 @BOND 1 11 12 1 2 11 10 1 3 11 13 1 4 9 10 2 5 9 5 1 6 6 8 1 7 6 7 1 8 6 5 1 9 7 3 1 10 4 5 1 11 4 3 1 12 13 1 1 13 3 2 2 14 1 14 1 15 1 15 1 16 1 16 1 17 4 17 1 18 4 18 1 19 5 19 1 20 6 20 1 21 7 21 1 22 7 22 1 23 8 23 1 24 9 24 1 25 10 25 1 26 11 26 1 27 12 27 1 28 13 28 1 29 13 29 1 @MOLECULE FDBF01759 29 29 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.2990 3.8780 0.3010 O.2 1 UNK -0.2970 2 C 2.7470 2.7680 0.0460 C.2 1 UNK 0.1392 3 C1 1.9030 1.5210 -0.1220 C.3 1 UNK 0.0234 4 C2 2.9680 0.4210 -0.0000 C.3 1 UNK 0.0128 5 C3 4.2150 1.0450 -0.6410 C.3 1 UNK 0.0687 6 C4 4.2150 2.4900 -0.1500 C.3 1 UNK 0.0327 7 O1 5.3810 0.3680 -0.1990 O.3 1 UNK -0.3908 8 C5 0.8050 1.4160 0.9230 C.3 1 UNK -0.0551 9 C6 2.5530 -0.8570 -0.6570 C.2 1 UNK -0.0793 10 C7 2.4630 -2.0310 -0.0150 C.2 1 UNK -0.0597 11 C8 2.0460 -3.3130 -0.6800 C.3 1 UNK 0.0706 12 O2 3.1350 -4.2360 -0.5980 O.3 1 UNK -0.3880 13 C9 0.8350 -3.9700 -0.0050 C.3 1 UNK -0.0353 14 H 1.3521 1.4816 -1.0385 H 1 UNK 0.0381 15 H1 3.1396 0.1301 1.0153 H 1 UNK 0.0375 16 H2 4.2056 0.9809 -1.7090 H 1 UNK 0.0603 17 H3 4.6387 3.1467 -0.8808 H 1 UNK 0.0367 18 H4 4.7992 2.6401 0.7338 H 1 UNK 0.0367 19 H5 5.4277 0.4030 0.7692 H 1 UNK 0.2098 20 H6 1.2391 1.4447 1.9006 H 1 UNK 0.0237 21 H7 0.2769 0.4943 0.7942 H 1 UNK 0.0237 22 H8 0.1257 2.2350 0.8102 H 1 UNK 0.0237 23 H9 2.3226 -0.8340 -1.6627 H 1 UNK 0.0574 24 H10 2.6926 -2.0556 0.9908 H 1 UNK 0.0594 25 H11 1.7781 -3.0759 -1.6884 H 1 UNK 0.0635 26 H12 3.3367 -4.4162 0.3335 H 1 UNK 0.2102 27 H13 1.0807 -4.2162 1.0069 H 1 UNK 0.0258 28 H14 0.5713 -4.8614 -0.5350 H 1 UNK 0.0258 29 H15 0.0084 -3.2907 -0.0162 H 1 UNK 0.0258 @BOND 1 11 12 1 2 11 10 1 3 11 13 1 4 9 10 2 5 9 4 1 6 5 7 1 7 5 6 1 8 5 4 1 9 6 2 1 10 3 4 1 11 3 2 1 12 3 8 1 13 2 1 2 14 3 14 1 15 4 15 1 16 5 16 1 17 6 17 1 18 6 18 1 19 7 19 1 20 8 20 1 21 8 21 1 22 8 22 1 23 9 23 1 24 10 24 1 25 11 25 1 26 12 26 1 27 13 27 1 28 13 28 1 29 13 29 1 @MOLECULE FDBF01760 29 29 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.2990 3.8780 0.3010 O.2 1 UNK -0.2970 2 C 2.7470 2.7680 0.0460 C.2 1 UNK 0.1395 3 C1 1.9030 1.5210 -0.1220 C.3 1 UNK 0.0259 4 C2 2.9680 0.4210 -0.0000 C.3 1 UNK 0.0131 5 C3 4.2150 1.0450 -0.6410 C.3 1 UNK 0.0688 6 C4 4.2150 2.4900 -0.1500 C.3 1 UNK 0.0327 7 O1 5.3810 0.3680 -0.1990 O.3 1 UNK -0.3908 8 C5 0.8050 1.4160 0.9230 C.3 1 UNK -0.0457 9 C6 -0.4110 2.2640 0.5470 C.3 1 UNK -0.0646 10 C7 2.5530 -0.8570 -0.6570 C.2 1 UNK -0.0796 11 C8 2.4630 -2.0310 -0.0150 C.2 1 UNK -0.0625 12 C9 2.0460 -3.3130 -0.6800 C.3 1 UNK 0.0624 13 O2 3.1350 -4.2360 -0.5980 O.3 1 UNK -0.3910 14 H 1.3521 1.4816 -1.0385 H 1 UNK 0.0384 15 H1 3.1396 0.1301 1.0153 H 1 UNK 0.0375 16 H2 4.2056 0.9809 -1.7090 H 1 UNK 0.0603 17 H3 4.6387 3.1467 -0.8808 H 1 UNK 0.0367 18 H4 4.7992 2.6401 0.7338 H 1 UNK 0.0367 19 H5 5.4277 0.4030 0.7692 H 1 UNK 0.2098 20 H6 1.1870 1.7541 1.8636 H 1 UNK 0.0269 21 H7 0.4953 0.3935 0.9824 H 1 UNK 0.0269 22 H8 -0.1224 3.2923 0.4822 H 1 UNK 0.0230 23 H9 -1.1685 2.1525 1.2945 H 1 UNK 0.0230 24 H10 -0.7928 1.9404 -0.3987 H 1 UNK 0.0230 25 H11 2.3226 -0.8340 -1.6627 H 1 UNK 0.0573 26 H12 2.6926 -2.0556 0.9908 H 1 UNK 0.0592 27 H13 1.1903 -3.7177 -0.1811 H 1 UNK 0.0601 28 H14 1.7924 -3.1319 -1.7036 H 1 UNK 0.0601 29 H15 3.3564 -4.3929 0.3333 H 1 UNK 0.2098 @BOND 1 12 13 1 2 12 11 1 3 10 11 2 4 10 4 1 5 5 7 1 6 5 6 1 7 5 4 1 8 6 2 1 9 3 4 1 10 3 2 1 11 3 8 1 12 2 1 2 13 9 8 1 14 3 14 1 15 4 15 1 16 5 16 1 17 6 17 1 18 6 18 1 19 7 19 1 20 8 20 1 21 8 21 1 22 9 22 1 23 9 23 1 24 9 24 1 25 10 25 1 26 11 26 1 27 12 27 1 28 12 28 1 29 13 29 1 @MOLECULE FDBF01761 27 27 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.2990 3.8780 0.3010 O.2 1 UNK -0.2970 2 C 2.7470 2.7680 0.0460 C.2 1 UNK 0.1389 3 C1 1.9030 1.5210 -0.1220 C.3 1 UNK 0.0199 4 C2 2.9680 0.4210 -0.0000 C.3 1 UNK -0.0169 5 C3 4.2150 1.0450 -0.6410 C.3 1 UNK 0.0625 6 C4 4.2150 2.4900 -0.1500 C.3 1 UNK 0.0322 7 O1 5.3810 0.3680 -0.1990 O.3 1 UNK -0.3913 8 C5 0.8050 1.4160 0.9230 C.3 1 UNK -0.0434 9 C6 -0.4110 2.2640 0.5470 C.3 1 UNK -0.0527 10 C7 -1.4970 2.1830 1.6220 C.3 1 UNK -0.0559 11 C8 -2.7440 3.0100 1.2930 C.3 1 UNK -0.0653 12 H 1.3521 1.4816 -1.0385 H 1 UNK 0.0378 13 H1 3.1484 0.1774 1.0262 H 1 UNK 0.0297 14 H2 2.6741 -0.4933 -0.4718 H 1 UNK 0.0297 15 H3 4.2056 0.9809 -1.7090 H 1 UNK 0.0597 16 H4 4.6387 3.1467 -0.8808 H 1 UNK 0.0367 17 H5 4.7992 2.6401 0.7338 H 1 UNK 0.0367 18 H6 5.4277 0.4030 0.7692 H 1 UNK 0.2098 19 H7 1.1870 1.7541 1.8636 H 1 UNK 0.0272 20 H8 0.4953 0.3935 0.9824 H 1 UNK 0.0272 21 H9 -0.8106 1.9092 -0.3800 H 1 UNK 0.0265 22 H10 -0.0983 3.2834 0.4580 H 1 UNK 0.0265 23 H11 -1.0880 2.5390 2.5444 H 1 UNK 0.0263 24 H12 -1.8044 1.1599 1.6830 H 1 UNK 0.0263 25 H13 -2.4780 4.0440 1.2230 H 1 UNK 0.0230 26 H14 -3.4721 2.8806 2.0664 H 1 UNK 0.0230 27 H15 -3.1529 2.6830 0.3599 H 1 UNK 0.0230 @BOND 1 5 7 1 2 5 6 1 3 5 4 1 4 6 2 1 5 3 4 1 6 3 2 1 7 3 8 1 8 2 1 2 9 9 8 1 10 9 10 1 11 11 10 1 12 3 12 1 13 4 13 1 14 4 14 1 15 5 15 1 16 6 16 1 17 6 17 1 18 7 18 1 19 8 19 1 20 8 20 1 21 9 21 1 22 9 22 1 23 10 23 1 24 10 24 1 25 11 25 1 26 11 26 1 27 11 27 1 @MOLECULE FDBF01762 19 18 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.3880 -3.0510 0.0670 C.3 1 UNK -0.0533 2 C1 2.5530 -0.8570 -0.6570 C.2 1 UNK -0.1002 3 C2 2.4630 -2.0310 -0.0150 C.2 1 UNK -0.0630 4 C3 -1.5740 -3.6750 0.8110 C.3 1 UNK -0.0652 5 C4 2.0460 -3.3130 -0.6800 C.3 1 UNK 0.0731 6 O 3.1350 -4.2360 -0.5980 O.3 1 UNK -0.3878 7 C5 0.8350 -3.9700 -0.0050 C.3 1 UNK -0.0235 8 H -0.6973 -2.8189 -0.9307 H 1 UNK 0.0264 9 H1 -0.0961 -2.1781 0.6127 H 1 UNK 0.0264 10 H2 2.8454 -0.0100 -0.1450 H 1 UNK 0.0533 11 H3 2.3298 -0.8006 -1.6630 H 1 UNK 0.0533 12 H4 2.6926 -2.0556 0.9908 H 1 UNK 0.0592 13 H5 -1.8965 -4.5546 0.2940 H 1 UNK 0.0230 14 H6 -2.3787 -2.9710 0.8535 H 1 UNK 0.0230 15 H7 -1.2747 -3.9350 1.8049 H 1 UNK 0.0230 16 H8 1.7781 -3.0759 -1.6884 H 1 UNK 0.0637 17 H9 3.3367 -4.4162 0.3335 H 1 UNK 0.2102 18 H10 1.1103 -4.2483 0.9908 H 1 UNK 0.0293 19 H11 0.5614 -4.8174 -0.5982 H 1 UNK 0.0293 @BOND 1 5 6 1 2 5 3 1 3 5 7 1 4 2 3 2 5 7 1 1 6 1 4 1 7 1 8 1 8 1 9 1 9 2 10 1 10 2 11 1 11 3 12 1 12 4 13 1 13 4 14 1 14 4 15 1 15 5 16 1 16 6 17 1 17 7 18 1 18 7 19 1 @MOLECULE FDBF01763 32 32 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.2990 3.8780 0.3010 O.2 1 UNK -0.2970 2 C 2.7470 2.7680 0.0460 C.2 1 UNK 0.1395 3 C1 1.9030 1.5210 -0.1220 C.3 1 UNK 0.0259 4 C2 2.9680 0.4210 -0.0000 C.3 1 UNK 0.0131 5 C3 4.2150 1.0450 -0.6410 C.3 1 UNK 0.0688 6 C4 4.2150 2.4900 -0.1500 C.3 1 UNK 0.0327 7 O1 5.3810 0.3680 -0.1990 O.3 1 UNK -0.3908 8 C5 0.8050 1.4160 0.9230 C.3 1 UNK -0.0457 9 C6 -0.4110 2.2640 0.5470 C.3 1 UNK -0.0646 10 C7 2.5530 -0.8570 -0.6570 C.2 1 UNK -0.0793 11 C8 2.4630 -2.0310 -0.0150 C.2 1 UNK -0.0597 12 C9 2.0460 -3.3130 -0.6800 C.3 1 UNK 0.0706 13 O2 3.1350 -4.2360 -0.5980 O.3 1 UNK -0.3880 14 C10 0.8350 -3.9700 -0.0050 C.3 1 UNK -0.0353 15 H 1.3521 1.4816 -1.0385 H 1 UNK 0.0384 16 H1 3.1396 0.1301 1.0153 H 1 UNK 0.0375 17 H2 4.2056 0.9809 -1.7090 H 1 UNK 0.0603 18 H3 4.6387 3.1467 -0.8808 H 1 UNK 0.0367 19 H4 4.7992 2.6401 0.7338 H 1 UNK 0.0367 20 H5 5.4277 0.4030 0.7692 H 1 UNK 0.2098 21 H6 1.1870 1.7541 1.8636 H 1 UNK 0.0269 22 H7 0.4953 0.3935 0.9824 H 1 UNK 0.0269 23 H8 -0.1224 3.2923 0.4822 H 1 UNK 0.0230 24 H9 -1.1685 2.1525 1.2945 H 1 UNK 0.0230 25 H10 -0.7928 1.9404 -0.3987 H 1 UNK 0.0230 26 H11 2.3226 -0.8340 -1.6627 H 1 UNK 0.0574 27 H12 2.6926 -2.0556 0.9908 H 1 UNK 0.0594 28 H13 1.7781 -3.0759 -1.6884 H 1 UNK 0.0635 29 H14 3.3367 -4.4162 0.3335 H 1 UNK 0.2102 30 H15 1.0807 -4.2162 1.0069 H 1 UNK 0.0258 31 H16 0.5713 -4.8614 -0.5350 H 1 UNK 0.0258 32 H17 0.0084 -3.2907 -0.0162 H 1 UNK 0.0258 @BOND 1 12 13 1 2 12 11 1 3 12 14 1 4 10 11 2 5 10 4 1 6 5 7 1 7 5 6 1 8 5 4 1 9 6 2 1 10 3 4 1 11 3 2 1 12 3 8 1 13 2 1 2 14 9 8 1 15 3 15 1 16 4 16 1 17 5 17 1 18 6 18 1 19 6 19 1 20 7 20 1 21 8 21 1 22 8 22 1 23 9 23 1 24 9 24 1 25 9 25 1 26 10 26 1 27 11 27 1 28 12 28 1 29 13 29 1 30 14 30 1 31 14 31 1 32 14 32 1 @MOLECULE FDBF01764 32 32 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.3880 -3.0510 0.0670 C.3 1 UNK -0.0626 2 O 2.2990 3.8780 0.3010 O.2 1 UNK -0.2970 3 C1 2.7470 2.7680 0.0460 C.2 1 UNK 0.1392 4 C2 1.9030 1.5210 -0.1220 C.3 1 UNK 0.0234 5 C3 2.9680 0.4210 -0.0000 C.3 1 UNK 0.0128 6 C4 4.2150 1.0450 -0.6410 C.3 1 UNK 0.0687 7 C5 4.2150 2.4900 -0.1500 C.3 1 UNK 0.0327 8 O1 5.3810 0.3680 -0.1990 O.3 1 UNK -0.3908 9 C6 0.8050 1.4160 0.9230 C.3 1 UNK -0.0551 10 C7 2.5530 -0.8570 -0.6570 C.2 1 UNK -0.0793 11 C8 2.4630 -2.0310 -0.0150 C.2 1 UNK -0.0595 12 C9 2.0460 -3.3130 -0.6800 C.3 1 UNK 0.0731 13 O2 3.1350 -4.2360 -0.5980 O.3 1 UNK -0.3878 14 C10 0.8350 -3.9700 -0.0050 C.3 1 UNK -0.0261 15 H -1.1938 -3.5666 0.5463 H 1 UNK 0.0231 16 H1 -0.6824 -2.7709 -0.9228 H 1 UNK 0.0231 17 H2 -0.1422 -2.1735 0.6278 H 1 UNK 0.0231 18 H3 1.3521 1.4816 -1.0385 H 1 UNK 0.0381 19 H4 3.1396 0.1301 1.0153 H 1 UNK 0.0375 20 H5 4.2056 0.9809 -1.7090 H 1 UNK 0.0603 21 H6 4.6387 3.1467 -0.8808 H 1 UNK 0.0367 22 H7 4.7992 2.6401 0.7338 H 1 UNK 0.0367 23 H8 5.4277 0.4030 0.7692 H 1 UNK 0.2098 24 H9 1.2391 1.4447 1.9006 H 1 UNK 0.0237 25 H10 0.2769 0.4943 0.7942 H 1 UNK 0.0237 26 H11 0.1257 2.2350 0.8102 H 1 UNK 0.0237 27 H12 2.3226 -0.8340 -1.6627 H 1 UNK 0.0574 28 H13 2.6926 -2.0556 0.9908 H 1 UNK 0.0594 29 H14 1.7781 -3.0759 -1.6884 H 1 UNK 0.0637 30 H15 3.3367 -4.4162 0.3335 H 1 UNK 0.2102 31 H16 1.1103 -4.2483 0.9908 H 1 UNK 0.0291 32 H17 0.5614 -4.8174 -0.5982 H 1 UNK 0.0291 @BOND 1 12 13 1 2 12 11 1 3 12 14 1 4 10 11 2 5 10 5 1 6 6 8 1 7 6 7 1 8 6 5 1 9 7 3 1 10 4 5 1 11 4 3 1 12 4 9 1 13 14 1 1 14 3 2 2 15 1 15 1 16 1 16 1 17 1 17 1 18 4 18 1 19 5 19 1 20 6 20 1 21 7 21 1 22 7 22 1 23 8 23 1 24 9 24 1 25 9 25 1 26 9 26 1 27 10 27 1 28 11 28 1 29 12 29 1 30 13 30 1 31 14 31 1 32 14 32 1 @MOLECULE FDBF01765 15 15 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.2990 3.8780 0.3010 O.2 1 UNK -0.2973 2 C 2.7470 2.7680 0.0460 C.2 1 UNK 0.1359 3 C1 1.9030 1.5210 -0.1220 C.3 1 UNK 0.0083 4 C2 2.9680 0.4210 -0.0000 C.3 1 UNK -0.0198 5 C3 4.2150 1.0450 -0.6410 C.3 1 UNK 0.0623 6 C4 4.2150 2.4900 -0.1500 C.3 1 UNK 0.0319 7 O1 5.3810 0.3680 -0.1990 O.3 1 UNK -0.3914 8 H 1.4234 1.4981 -1.0782 H 1 UNK 0.0342 9 H1 1.1010 1.4356 0.5812 H 1 UNK 0.0342 10 H2 2.6683 -0.4599 -0.5283 H 1 UNK 0.0294 11 H3 3.1324 0.1151 1.0121 H 1 UNK 0.0294 12 H4 4.2056 0.9809 -1.7090 H 1 UNK 0.0597 13 H5 4.7529 2.5857 0.7700 H 1 UNK 0.0367 14 H6 4.6914 3.1698 -0.8251 H 1 UNK 0.0367 15 H7 5.4277 0.4030 0.7692 H 1 UNK 0.2098 @BOND 1 1 2 2 2 2 3 1 3 2 6 1 4 3 4 1 5 4 5 1 6 5 7 1 7 5 6 1 8 3 8 1 9 3 9 1 10 4 10 1 11 4 11 1 12 5 12 1 13 6 13 1 14 6 14 1 15 7 15 1 @MOLECULE FDBF01766 32 33 0 0 0 SMALL GASTEIGER @ATOM 1 C 7.0680 -2.3120 -0.6000 C.3 1 UNK 0.1410 2 O 7.0870 -2.9760 -1.8690 O.3 1 UNK -0.3838 3 N 3.3360 -6.2760 0.3180 N.4 1 UNK 0.2438 4 C1 4.5180 -5.4930 0.7270 C.3 1 UNK 0.0079 5 C2 4.1550 -3.9990 0.9090 C.3 1 UNK 0.1457 6 C3 2.6530 -3.8090 0.6080 C.3 1 UNK 0.0108 7 C4 1.8570 -4.7160 1.5690 C.3 1 UNK -0.0059 8 C5 2.2930 -6.1840 1.3570 C.3 1 UNK -0.0298 9 C6 2.3810 -4.2900 -0.8330 C.3 1 UNK -0.0059 10 C7 2.8160 -5.7670 -0.9650 C.3 1 UNK -0.0298 11 C8 3.7280 -7.6830 0.1530 C.3 1 UNK -0.0411 12 O1 4.9230 -3.1800 0.0150 O.3 1 UNK -0.4541 13 C9 6.2230 -3.1410 0.3320 C.2 1 UNK 0.3333 14 O2 6.7050 -3.7190 1.2950 O.2 1 UNK -0.2482 15 H 6.6448 -1.3349 -0.7052 H 1 UNK 0.0674 16 H1 8.0607 -2.2061 -0.2151 H 1 UNK 0.0674 17 H2 6.1801 -3.0630 -2.2020 H 1 UNK 0.2101 18 H3 5.2738 -5.5808 -0.0253 H 1 UNK 0.0852 19 H4 4.8743 -5.8745 1.6610 H 1 UNK 0.0852 20 H5 4.3738 -3.7073 1.9150 H 1 UNK 0.0791 21 H6 2.3714 -2.7833 0.7241 H 1 UNK 0.0342 22 H7 0.8105 -4.6204 1.3675 H 1 UNK 0.0321 23 H8 2.0490 -4.4255 2.5808 H 1 UNK 0.0321 24 H9 2.6789 -6.5716 2.2767 H 1 UNK 0.0815 25 H10 1.4430 -6.7519 1.0408 H 1 UNK 0.0815 26 H11 1.3364 -4.2038 -1.0481 H 1 UNK 0.0321 27 H12 2.9344 -3.6887 -1.5237 H 1 UNK 0.0321 28 H13 3.5817 -5.8422 -1.7086 H 1 UNK 0.0815 29 H14 1.9651 -6.3515 -1.2466 H 1 UNK 0.0815 30 H15 4.4848 -7.7565 -0.5998 H 1 UNK 0.0778 31 H16 2.8753 -8.2587 -0.1411 H 1 UNK 0.0778 32 H17 4.1092 -8.0581 1.0798 H 1 UNK 0.0778 @BOND 1 2 1 1 2 10 9 1 3 10 3 1 4 9 6 1 5 1 13 1 6 12 13 1 7 12 5 1 8 11 3 1 9 3 4 1 10 3 8 1 11 13 14 2 12 6 5 1 13 6 7 1 14 4 5 1 15 8 7 1 16 1 15 1 17 1 16 1 18 2 17 1 19 4 18 1 20 4 19 1 21 5 20 1 22 6 21 1 23 7 22 1 24 7 23 1 25 8 24 1 26 8 25 1 27 9 26 1 28 9 27 1 29 10 28 1 30 10 29 1 31 11 30 1 32 11 31 1 33 11 32 1 @MOLECULE FDBF01767 28 29 0 0 0 SMALL GASTEIGER @ATOM 1 N 3.3360 -6.2760 0.3180 N.4 1 UNK 0.2438 2 C 4.5180 -5.4930 0.7270 C.3 1 UNK 0.0079 3 C1 4.1550 -3.9990 0.9090 C.3 1 UNK 0.1453 4 C2 2.6530 -3.8090 0.6080 C.3 1 UNK 0.0108 5 C3 1.8570 -4.7160 1.5690 C.3 1 UNK -0.0059 6 C4 2.2930 -6.1840 1.3570 C.3 1 UNK -0.0298 7 C5 2.3810 -4.2900 -0.8330 C.3 1 UNK -0.0059 8 C6 2.8160 -5.7670 -0.9650 C.3 1 UNK -0.0298 9 C7 3.7280 -7.6830 0.1530 C.3 1 UNK -0.0411 10 O 4.9230 -3.1800 0.0150 O.3 1 UNK -0.4579 11 C8 6.2230 -3.1410 0.3320 C.2 1 UNK 0.2947 12 O1 6.7050 -3.7190 1.2950 O.2 1 UNK -0.2546 13 H 5.2738 -5.5808 -0.0253 H 1 UNK 0.0852 14 H1 4.8743 -5.8745 1.6610 H 1 UNK 0.0852 15 H2 4.3738 -3.7073 1.9150 H 1 UNK 0.0791 16 H3 2.3714 -2.7833 0.7241 H 1 UNK 0.0342 17 H4 0.8105 -4.6204 1.3675 H 1 UNK 0.0321 18 H5 2.0490 -4.4255 2.5808 H 1 UNK 0.0321 19 H6 2.6789 -6.5716 2.2767 H 1 UNK 0.0815 20 H7 1.4430 -6.7519 1.0408 H 1 UNK 0.0815 21 H8 2.9378 -3.6898 -1.5220 H 1 UNK 0.0321 22 H9 1.3372 -4.2013 -1.0511 H 1 UNK 0.0321 23 H10 1.9730 -6.3560 -1.2604 H 1 UNK 0.0815 24 H11 3.5913 -5.8321 -1.6996 H 1 UNK 0.0815 25 H12 4.4848 -7.7565 -0.5998 H 1 UNK 0.0778 26 H13 2.8753 -8.2587 -0.1411 H 1 UNK 0.0778 27 H14 4.1092 -8.0581 1.0798 H 1 UNK 0.0778 28 H15 6.8545 -2.5913 -0.2714 H 1 UNK 0.1512 @BOND 1 1 2 1 2 1 8 1 3 1 9 1 4 1 6 1 5 2 3 1 6 3 10 1 7 3 4 1 8 4 5 1 9 4 7 1 10 5 6 1 11 7 8 1 12 10 11 1 13 11 12 2 14 2 13 1 15 2 14 1 16 3 15 1 17 4 16 1 18 5 17 1 19 5 18 1 20 6 19 1 21 6 20 1 22 7 21 1 23 7 22 1 24 8 23 1 25 8 24 1 26 9 25 1 27 9 26 1 28 9 27 1 29 11 28 1 @MOLECULE FDBF01768 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 O -3.1450 -0.4270 -0.6560 O.3 1 UNK -0.3535 2 C -3.5090 -0.3320 -2.0240 C.3 1 UNK 0.0414 3 S -3.0530 -3.4030 -0.4080 S.3 1 UNK -0.1255 4 P -2.2020 -1.6570 -0.1350 P.3 1 UNK 0.0723 5 H -4.1232 0.5318 -2.1705 H 1 UNK 0.0527 6 H1 -4.0520 -1.2084 -2.3103 H 1 UNK 0.0527 7 H2 -2.6263 -0.2478 -2.6229 H 1 UNK 0.0527 8 H3 -2.2269 -4.3852 0.0418 H 1 UNK 0.1085 9 H4 -1.9538 -1.4882 1.2120 H 1 UNK 0.0987 @BOND 1 2 1 1 2 1 4 1 3 3 4 1 4 2 5 1 5 2 6 1 6 2 7 1 7 3 8 1 8 4 9 1 @MOLECULE FDBF01769 24 24 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.5870 -0.9980 0.1800 C.3 1 UNK -0.0650 2 C1 5.8350 -0.6770 -0.6380 C.3 1 UNK -0.0527 3 N 8.6550 2.4740 0.2640 N.4 1 UNK 0.2270 4 C2 7.3410 2.5470 0.9080 C.3 1 UNK -0.0334 5 C3 6.3170 1.6480 0.2140 C.3 1 UNK -0.0096 6 C4 6.8070 0.1950 0.1520 C.3 1 UNK -0.0317 7 C5 8.2140 0.1430 -0.4560 C.3 1 UNK -0.0096 8 C6 9.1630 1.1010 0.2650 C.3 1 UNK -0.0334 9 H 3.9276 -1.6089 -0.4003 H 1 UNK 0.0230 10 H1 4.0900 -0.0880 0.4444 H 1 UNK 0.0230 11 H2 4.8685 -1.5220 1.0694 H 1 UNK 0.0230 12 H3 6.3232 -1.5917 -0.9024 H 1 UNK 0.0265 13 H4 5.5357 -0.1406 -1.5141 H 1 UNK 0.0265 14 H5 8.5730 2.7988 -0.6994 H 1 UNK 0.2013 15 H6 9.3057 3.0621 0.7847 H 1 UNK 0.2013 16 H7 7.4377 2.2384 1.9280 H 1 UNK 0.0814 17 H8 6.9946 3.5573 0.8427 H 1 UNK 0.0814 18 H9 5.3962 1.6830 0.7579 H 1 UNK 0.0319 19 H10 6.1777 2.0019 -0.7861 H 1 UNK 0.0319 20 H11 6.8511 -0.1942 1.1477 H 1 UNK 0.0304 21 H12 8.1585 0.4179 -1.4886 H 1 UNK 0.0319 22 H13 8.5923 -0.8523 -0.3506 H 1 UNK 0.0319 23 H14 10.1129 1.0830 -0.2271 H 1 UNK 0.0814 24 H15 9.2501 0.7797 1.2819 H 1 UNK 0.0814 @BOND 1 2 6 1 2 2 1 1 3 7 6 1 4 7 8 1 5 6 5 1 6 5 4 1 7 3 8 1 8 3 4 1 9 1 9 1 10 1 10 1 11 1 11 1 12 2 12 1 13 2 13 1 14 3 14 1 15 3 15 1 16 4 16 1 17 4 17 1 18 5 18 1 19 5 19 1 20 6 20 1 21 7 21 1 22 7 22 1 23 8 23 1 24 8 24 1 @MOLECULE FDBF01770 18 17 0 0 0 SMALL GASTEIGER @ATOM 1 S -2.9900 1.3490 0.3470 S.3 1 UNK -0.1026 2 O -2.4940 0.9960 -0.9690 O.3 1 UNK -0.2808 3 O1 -2.0940 1.8600 1.3660 O.3 1 UNK -0.2808 4 C -4.8800 4.8700 -0.6170 C.3 1 UNK -0.0544 5 C1 -4.3650 6.1550 -1.2460 C.3 1 UNK -0.0652 6 C2 -3.7640 3.8390 -0.4570 C.3 1 UNK -0.0343 7 C3 -4.2920 2.5430 0.1380 C.3 1 UNK 0.0578 8 H -3.2280 0.6748 -1.5157 H 1 UNK 0.2417 9 H1 -1.3695 1.2301 1.5049 H 1 UNK 0.2417 10 H2 -5.6457 4.4596 -1.2417 H 1 UNK 0.0263 11 H3 -5.2647 5.1021 0.3541 H 1 UNK 0.0263 12 H4 -3.9752 5.9441 -2.2199 H 1 UNK 0.0230 13 H5 -3.5904 6.5665 -0.6332 H 1 UNK 0.0230 14 H6 -5.1670 6.8586 -1.3275 H 1 UNK 0.0230 15 H7 -3.0105 4.2381 0.1895 H 1 UNK 0.0281 16 H8 -3.3584 3.6267 -1.4241 H 1 UNK 0.0281 17 H9 -5.0354 2.1370 -0.5157 H 1 UNK 0.0495 18 H10 -4.7096 2.7586 1.0993 H 1 UNK 0.0495 @BOND 1 5 4 1 2 2 1 1 3 4 6 1 4 6 7 1 5 7 1 1 6 1 3 1 7 2 8 1 8 3 9 1 9 4 10 1 10 4 11 1 11 5 12 1 12 5 13 1 13 5 14 1 14 6 15 1 15 6 16 1 16 7 17 1 17 7 18 1 @MOLECULE FDBF01771 21 21 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.4600 -2.9100 -0.6420 O.3 1 UNK -0.5068 2 C 0.1160 -2.7650 -0.4120 C.ar 1 UNK 0.1169 3 C1 -0.7930 -2.9400 -1.4560 C.ar 1 UNK -0.0199 4 C2 -2.1600 -2.7920 -1.2220 C.ar 1 UNK -0.0551 5 C3 -2.6180 -2.4700 0.0550 C.ar 1 UNK -0.0468 6 C4 -1.7090 -2.2950 1.0990 C.ar 1 UNK -0.0551 7 C5 -0.3420 -2.4430 0.8650 C.ar 1 UNK -0.0199 8 C6 -4.0800 -2.3110 0.3060 C.3 1 UNK -0.0226 9 C7 -4.5830 -0.8740 0.0960 C.3 1 UNK -0.0092 10 O1 -6.8230 -1.4850 -0.4290 O.co2 1 UNK -0.5498 11 C8 -6.0560 -0.7500 0.4190 C.2 1 UNK 0.0421 12 O2 -6.5290 -0.0760 1.3240 O.co2 1 UNK -0.5498 13 H 1.7678 -3.1264 -1.5001 H 1 UNK 0.2921 14 H1 -0.4540 -3.1789 -2.4010 H 1 UNK 0.0654 15 H2 -2.8325 -2.9208 -1.9941 H 1 UNK 0.0621 16 H3 -2.0480 -2.0561 2.0440 H 1 UNK 0.0621 17 H4 0.3305 -2.3142 1.6371 H 1 UNK 0.0654 18 H5 -4.2836 -2.5973 1.3167 H 1 UNK 0.0317 19 H6 -4.5909 -2.9308 -0.4009 H 1 UNK 0.0317 20 H7 -4.4264 -0.5965 -0.9254 H 1 UNK 0.0328 21 H8 -4.0393 -0.2283 0.7535 H 1 UNK 0.0328 @BOND 1 3 4 ar 2 3 2 ar 3 4 5 ar 4 1 2 1 5 10 11 ar 6 2 7 ar 7 5 8 1 8 5 6 ar 9 9 8 1 10 9 11 1 11 11 12 ar 12 7 6 ar 13 1 13 1 14 3 14 1 15 4 15 1 16 6 16 1 17 7 17 1 18 8 18 1 19 8 19 1 20 9 20 1 21 9 21 1 @MOLECULE FDBF01772 27 27 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.6030 -1.8440 -0.6250 C.3 1 UNK -0.0653 2 C1 4.5870 -0.9980 0.1800 C.3 1 UNK -0.0557 3 C2 5.8350 -0.6770 -0.6380 C.3 1 UNK -0.0501 4 N 8.6550 2.4740 0.2640 N.4 1 UNK 0.2270 5 C3 7.3410 2.5470 0.9080 C.3 1 UNK -0.0334 6 C4 6.3170 1.6480 0.2140 C.3 1 UNK -0.0096 7 C5 6.8070 0.1950 0.1520 C.3 1 UNK -0.0315 8 C6 8.2140 0.1430 -0.4560 C.3 1 UNK -0.0096 9 C7 9.1630 1.1010 0.2650 C.3 1 UNK -0.0334 10 H 2.7403 -2.0528 -0.0275 H 1 UNK 0.0230 11 H1 4.0716 -2.7632 -0.9084 H 1 UNK 0.0230 12 H2 3.3077 -1.3087 -1.5031 H 1 UNK 0.0230 13 H3 4.1103 -0.0829 0.4635 H 1 UNK 0.0263 14 H4 4.8823 -1.5529 1.0459 H 1 UNK 0.0263 15 H5 6.3232 -1.5917 -0.9024 H 1 UNK 0.0268 16 H6 5.5357 -0.1406 -1.5141 H 1 UNK 0.0268 17 H7 8.5730 2.7988 -0.6994 H 1 UNK 0.2013 18 H8 9.3057 3.0621 0.7847 H 1 UNK 0.2013 19 H9 7.4377 2.2384 1.9280 H 1 UNK 0.0814 20 H10 6.9946 3.5573 0.8427 H 1 UNK 0.0814 21 H11 5.3962 1.6830 0.7579 H 1 UNK 0.0319 22 H12 6.1777 2.0019 -0.7861 H 1 UNK 0.0319 23 H13 6.8511 -0.1942 1.1477 H 1 UNK 0.0304 24 H14 8.1585 0.4179 -1.4886 H 1 UNK 0.0319 25 H15 8.5923 -0.8523 -0.3506 H 1 UNK 0.0319 26 H16 10.1129 1.0830 -0.2271 H 1 UNK 0.0814 27 H17 9.2501 0.7797 1.2819 H 1 UNK 0.0814 @BOND 1 3 7 1 2 3 2 1 3 1 2 1 4 8 7 1 5 8 9 1 6 7 6 1 7 6 5 1 8 4 9 1 9 4 5 1 10 1 10 1 11 1 11 1 12 1 12 1 13 2 13 1 14 2 14 1 15 3 15 1 16 3 16 1 17 4 17 1 18 4 18 1 19 5 19 1 20 5 20 1 21 6 21 1 22 6 22 1 23 7 23 1 24 8 24 1 25 8 25 1 26 9 26 1 27 9 27 1 @MOLECULE FDBF01773 30 30 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.3360 -2.1360 0.1650 C.3 1 UNK -0.0653 2 C1 3.6030 -1.8440 -0.6250 C.3 1 UNK -0.0559 3 C2 4.5870 -0.9980 0.1800 C.3 1 UNK -0.0531 4 C3 5.8350 -0.6770 -0.6380 C.3 1 UNK -0.0499 5 N 8.6550 2.4740 0.2640 N.4 1 UNK 0.2270 6 C4 7.3410 2.5470 0.9080 C.3 1 UNK -0.0334 7 C5 6.3170 1.6480 0.2140 C.3 1 UNK -0.0096 8 C6 6.8070 0.1950 0.1520 C.3 1 UNK -0.0314 9 C7 8.2140 0.1430 -0.4560 C.3 1 UNK -0.0096 10 C8 9.1630 1.1010 0.2650 C.3 1 UNK -0.0334 11 H 1.6733 -2.7289 -0.4301 H 1 UNK 0.0230 12 H1 1.8563 -1.2150 0.4229 H 1 UNK 0.0230 13 H2 2.5874 -2.6695 1.0578 H 1 UNK 0.0230 14 H3 3.3411 -1.3159 -1.5180 H 1 UNK 0.0263 15 H4 4.0749 -2.7761 -0.8558 H 1 UNK 0.0263 16 H5 4.1103 -0.0829 0.4635 H 1 UNK 0.0265 17 H6 4.8823 -1.5529 1.0459 H 1 UNK 0.0265 18 H7 6.3232 -1.5917 -0.9024 H 1 UNK 0.0268 19 H8 5.5357 -0.1406 -1.5141 H 1 UNK 0.0268 20 H9 8.5730 2.7988 -0.6994 H 1 UNK 0.2013 21 H10 9.3057 3.0621 0.7847 H 1 UNK 0.2013 22 H11 7.4377 2.2384 1.9280 H 1 UNK 0.0814 23 H12 6.9946 3.5573 0.8427 H 1 UNK 0.0814 24 H13 5.3962 1.6830 0.7579 H 1 UNK 0.0319 25 H14 6.1777 2.0019 -0.7861 H 1 UNK 0.0319 26 H15 6.8511 -0.1942 1.1477 H 1 UNK 0.0304 27 H16 8.1585 0.4179 -1.4886 H 1 UNK 0.0319 28 H17 8.5923 -0.8523 -0.3506 H 1 UNK 0.0319 29 H18 10.1129 1.0830 -0.2271 H 1 UNK 0.0814 30 H19 9.2501 0.7797 1.2819 H 1 UNK 0.0814 @BOND 1 4 8 1 2 4 3 1 3 2 1 1 4 2 3 1 5 9 8 1 6 9 10 1 7 8 7 1 8 7 6 1 9 5 10 1 10 5 6 1 11 1 11 1 12 1 12 1 13 1 13 1 14 2 14 1 15 2 15 1 16 3 16 1 17 3 17 1 18 4 18 1 19 4 19 1 20 5 20 1 21 5 21 1 22 6 22 1 23 6 23 1 24 7 24 1 25 7 25 1 26 8 26 1 27 9 27 1 28 9 28 1 29 10 29 1 30 10 30 1 @MOLECULE FDBF01774 25 25 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.3360 -2.1360 0.1650 C.3 1 UNK 0.0893 2 C1 3.6030 -1.8440 -0.6250 C.3 1 UNK -0.0215 3 C2 4.5870 -0.9980 0.1800 C.3 1 UNK -0.0622 4 O 1.4600 -2.9100 -0.6420 O.3 1 UNK -0.4920 5 C3 0.1160 -2.7650 -0.4120 C.ar 1 UNK 0.1205 6 C4 -0.7930 -2.9400 -1.4560 C.ar 1 UNK -0.0197 7 C5 -2.1600 -2.7920 -1.2220 C.ar 1 UNK -0.0554 8 C6 -2.6180 -2.4700 0.0550 C.ar 1 UNK -0.0502 9 C7 -1.7090 -2.2950 1.0990 C.ar 1 UNK -0.0554 10 C8 -0.3420 -2.4430 0.8650 C.ar 1 UNK -0.0197 11 C9 -4.0800 -2.3110 0.3060 C.3 1 UNK -0.0397 12 H 2.5831 -2.6810 1.0520 H 1 UNK 0.0696 13 H1 1.8601 -1.2180 0.4401 H 1 UNK 0.0696 14 H2 3.3411 -1.3159 -1.5180 H 1 UNK 0.0295 15 H3 4.0749 -2.7761 -0.8558 H 1 UNK 0.0295 16 H4 4.1349 -0.0590 0.4223 H 1 UNK 0.0231 17 H5 5.4702 -0.8295 -0.4001 H 1 UNK 0.0231 18 H6 4.8454 -1.5128 1.0818 H 1 UNK 0.0231 19 H7 -0.4540 -3.1789 -2.4010 H 1 UNK 0.0654 20 H8 -2.8325 -2.9208 -1.9941 H 1 UNK 0.0621 21 H9 -2.0480 -2.0561 2.0440 H 1 UNK 0.0621 22 H10 0.3305 -2.3142 1.6371 H 1 UNK 0.0654 23 H11 -4.6185 -2.4809 -0.6029 H 1 UNK 0.0278 24 H12 -4.2759 -1.3192 0.6565 H 1 UNK 0.0278 25 H13 -4.3942 -3.0188 1.0444 H 1 UNK 0.0278 @BOND 1 6 7 ar 2 6 5 ar 3 7 8 ar 4 4 5 1 5 4 1 1 6 2 1 1 7 2 3 1 8 5 10 ar 9 8 11 1 10 8 9 ar 11 10 9 ar 12 1 12 1 13 1 13 1 14 2 14 1 15 2 15 1 16 3 16 1 17 3 17 1 18 3 18 1 19 6 19 1 20 7 20 1 21 9 21 1 22 10 22 1 23 11 23 1 24 11 24 1 25 11 25 1 @MOLECULE FDBF01775 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.9820 0.0070 -0.2130 C.3 1 UNK -0.0011 2 N 3.3540 -0.0190 0.2820 N.3 1 UNK -0.2623 3 N1 4.2350 0.0120 -0.8410 N.3 1 UNK -0.2707 4 H 1.3038 -0.0156 0.6143 H 1 UNK 0.0402 5 H1 1.8118 -0.8453 -0.8371 H 1 UNK 0.0402 6 H2 1.8240 0.9010 -0.7793 H 1 UNK 0.0402 7 H3 3.5223 0.7935 0.8752 H 1 UNK 0.1400 8 H4 4.0628 -0.8022 -1.4308 H 1 UNK 0.1368 9 H5 5.2015 -0.0024 -0.5154 H 1 UNK 0.1368 @BOND 1 3 2 1 2 1 2 1 3 1 4 1 4 1 5 1 5 1 6 1 6 2 7 1 7 3 8 1 8 3 9 1 @MOLECULE FDBF01776 12 11 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.9820 0.0070 -0.2130 C.3 1 UNK 0.0076 2 C1 0.9640 0.0020 0.9370 C.3 1 UNK -0.0513 3 N 3.3540 -0.0190 0.2820 N.3 1 UNK -0.2595 4 N1 4.2350 0.0120 -0.8410 N.3 1 UNK -0.2705 5 H 1.8178 -0.8549 -0.8255 H 1 UNK 0.0435 6 H1 1.8467 0.9075 -0.7748 H 1 UNK 0.0435 7 H2 1.0815 -0.8917 1.5135 H 1 UNK 0.0242 8 H3 -0.0273 0.0400 0.5360 H 1 UNK 0.0242 9 H4 1.1285 0.8542 1.5627 H 1 UNK 0.0242 10 H5 3.5223 0.7935 0.8752 H 1 UNK 0.1403 11 H6 4.0628 -0.8022 -1.4308 H 1 UNK 0.1368 12 H7 5.2015 -0.0024 -0.5154 H 1 UNK 0.1368 @BOND 1 4 3 1 2 1 3 1 3 1 2 1 4 1 5 1 5 1 6 1 6 2 7 1 7 2 8 1 8 2 9 1 9 3 10 1 10 4 11 1 11 4 12 1 @MOLECULE FDBF01777 29 28 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.7460 -0.1440 0.3040 C.3 1 UNK -0.0411 2 C1 -4.8240 1.2030 0.5120 C.3 1 UNK -0.0251 3 C2 -4.0090 2.4860 0.5440 C.3 1 UNK -0.0218 4 C3 -5.0590 0.6350 1.9030 C.3 1 UNK -0.0218 5 C4 -4.9250 -1.1030 -0.4090 C.3 1 UNK -0.0251 6 C5 -4.2100 -2.1120 -1.2930 C.3 1 UNK -0.0218 7 C6 -6.2870 -0.7160 -0.9620 C.3 1 UNK -0.0218 8 N -4.0600 0.1610 -0.3160 N.4 1 UNK 0.2425 9 C7 -3.8760 0.7200 -1.7340 C.3 1 UNK -0.0411 10 H -2.2320 -0.8713 -0.2891 H 1 UNK 0.0778 11 H1 -2.8980 -0.5308 1.2900 H 1 UNK 0.0778 12 H2 -2.1609 0.7502 0.3580 H 1 UNK 0.0778 13 H3 -5.7775 1.4292 0.0824 H 1 UNK 0.0846 14 H4 -3.0479 2.2875 0.9703 H 1 UNK 0.0284 15 H5 -4.5179 3.2171 1.1367 H 1 UNK 0.0284 16 H6 -3.8876 2.8564 -0.4525 H 1 UNK 0.0284 17 H7 -4.1185 0.3998 2.3558 H 1 UNK 0.0284 18 H8 -5.6518 -0.2528 1.8303 H 1 UNK 0.0284 19 H9 -5.5721 1.3584 2.5016 H 1 UNK 0.0284 20 H10 -5.0747 -1.5525 0.5504 H 1 UNK 0.0846 21 H11 -4.0477 -1.6861 -2.2611 H 1 UNK 0.0284 22 H12 -4.8105 -2.9926 -1.3869 H 1 UNK 0.0284 23 H13 -3.2686 -2.3675 -0.8533 H 1 UNK 0.0284 24 H14 -6.1658 -0.2628 -1.9237 H 1 UNK 0.0284 25 H15 -6.7577 -0.0220 -0.2974 H 1 UNK 0.0284 26 H16 -6.8962 -1.5908 -1.0542 H 1 UNK 0.0284 27 H17 -3.3444 0.0091 -2.3314 H 1 UNK 0.0778 28 H18 -3.3207 1.6335 -1.6880 H 1 UNK 0.0778 29 H19 -4.8347 0.9070 -2.1708 H 1 UNK 0.0778 @BOND 1 9 8 1 2 6 5 1 3 7 5 1 4 5 8 1 5 8 1 1 6 8 2 1 7 2 3 1 8 2 4 1 9 1 10 1 10 1 11 1 11 1 12 1 12 2 13 1 13 3 14 1 14 3 15 1 15 3 16 1 16 4 17 1 17 4 18 1 18 4 19 1 19 5 20 1 20 6 21 1 21 6 22 1 22 6 23 1 23 7 24 1 24 7 25 1 25 7 26 1 26 9 27 1 27 9 28 1 28 9 29 1 @MOLECULE FDBF01778 20 20 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.3800 0.6050 0.4480 C.ar 1 UNK -0.0269 2 C1 -1.2850 -0.0570 -0.1130 C.ar 1 UNK 0.0277 3 C2 -1.4980 -1.1460 -0.9640 C.ar 1 UNK -0.0408 4 C3 -2.7960 -1.5690 -1.2510 C.ar 1 UNK -0.0598 5 C4 -3.8860 -0.9050 -0.6890 C.ar 1 UNK -0.0585 6 C5 -3.6780 0.1810 0.1610 C.ar 1 UNK -0.0458 7 C6 -2.1620 1.7720 1.3590 C.3 1 UNK -0.0377 8 C7 -4.8630 0.8750 0.7490 C.3 1 UNK -0.0394 9 N 0.0320 0.3520 0.1660 N.pl3 1 UNK -0.3578 10 H -0.6925 -1.6383 -1.3810 H 1 UNK 0.0636 11 H1 -2.9496 -2.3733 -1.8792 H 1 UNK 0.0618 12 H2 -4.8463 -1.2172 -0.9020 H 1 UNK 0.0620 13 H3 -1.1124 1.9521 1.4630 H 1 UNK 0.0278 14 H4 -2.5841 1.5589 2.3189 H 1 UNK 0.0278 15 H5 -2.6336 2.6394 0.9466 H 1 UNK 0.0278 16 H6 -5.7595 0.4007 0.4081 H 1 UNK 0.0278 17 H7 -4.8637 1.9005 0.4435 H 1 UNK 0.0278 18 H8 -4.8146 0.8209 1.8165 H 1 UNK 0.0278 19 H9 0.7919 -0.1260 -0.2380 H 1 UNK 0.1423 20 H10 0.1936 1.1162 0.7653 H 1 UNK 0.1423 @BOND 1 4 3 ar 2 4 5 ar 3 3 2 ar 4 5 6 ar 5 2 9 1 6 2 1 ar 7 6 1 ar 8 6 8 1 9 1 7 1 10 3 10 1 11 4 11 1 12 5 12 1 13 7 13 1 14 7 14 1 15 7 15 1 16 8 16 1 17 8 17 1 18 8 18 1 19 9 19 1 20 9 20 1 @MOLECULE FDBF01779 21 20 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.1770 0.8360 1.6790 O.2 1 UNK -0.2795 2 C -0.0430 0.2690 0.6100 C.2 1 UNK 0.2000 3 N 0.9080 -0.4220 -0.1260 N.am 1 UNK -0.3174 4 C1 2.9500 -1.8660 -0.1600 C.3 1 UNK -0.0222 5 C2 4.3920 -2.0080 0.3650 C.3 1 UNK -0.0586 6 C3 2.9800 -1.9410 -1.6990 C.3 1 UNK -0.0586 7 C4 2.1270 -3.0690 0.3510 C.3 1 UNK -0.0586 8 C5 2.2780 -0.5410 0.3110 C.3 1 UNK 0.0162 9 H -1.0032 0.3103 0.2340 H 1 UNK 0.1251 10 H1 0.6398 -0.8448 -0.9737 H 1 UNK 0.1484 11 H2 4.9796 -1.1825 0.0213 H 1 UNK 0.0235 12 H3 4.8149 -2.9219 0.0033 H 1 UNK 0.0235 13 H4 4.3827 -2.0182 1.4349 H 1 UNK 0.0235 14 H5 1.9850 -1.8439 -2.0803 H 1 UNK 0.0235 15 H6 3.3879 -2.8826 -2.0023 H 1 UNK 0.0235 16 H7 3.5880 -1.1486 -2.0829 H 1 UNK 0.0235 17 H8 1.1206 -2.9889 -0.0034 H 1 UNK 0.0235 18 H9 2.1290 -3.0738 1.4210 H 1 UNK 0.0235 19 H10 2.5612 -3.9776 -0.0106 H 1 UNK 0.0235 20 H11 2.8351 0.2834 -0.0826 H 1 UNK 0.0467 21 H12 2.2754 -0.5441 1.3810 H 1 UNK 0.0467 @BOND 1 6 4 1 2 4 8 1 3 4 7 1 4 4 5 1 5 3 8 1 6 3 2 am 7 2 1 2 8 2 9 1 9 3 10 1 10 5 11 1 11 5 12 1 12 5 13 1 13 6 14 1 14 6 15 1 15 6 16 1 16 7 17 1 17 7 18 1 18 7 19 1 19 8 20 1 20 8 21 1 @MOLECULE FDBF01780 24 23 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.7190 1.2510 -1.2650 O.2 1 UNK -0.2758 2 C 2.9750 0.7270 -0.1820 C.2 1 UNK 0.2133 3 N 3.8940 1.2220 0.7310 N.am 1 UNK -0.3184 4 C1 4.6490 2.4260 0.4800 C.3 1 UNK 0.0001 5 C2 2.9500 -1.8660 -0.1600 C.3 1 UNK -0.0295 6 C3 4.3920 -2.0080 0.3650 C.3 1 UNK -0.0596 7 C4 2.9800 -1.9410 -1.6990 C.3 1 UNK -0.0596 8 C5 2.1270 -3.0690 0.3510 C.3 1 UNK -0.0596 9 C6 2.2780 -0.5410 0.3110 C.3 1 UNK 0.0288 10 H 4.0357 0.7373 1.5761 H 1 UNK 0.1484 11 H1 4.3771 2.8249 -0.4749 H 1 UNK 0.0426 12 H2 5.6947 2.1993 0.4872 H 1 UNK 0.0426 13 H3 4.4350 3.1465 1.2416 H 1 UNK 0.0426 14 H4 4.9796 -1.1825 0.0213 H 1 UNK 0.0235 15 H5 4.8149 -2.9219 0.0033 H 1 UNK 0.0235 16 H6 4.3827 -2.0182 1.4349 H 1 UNK 0.0235 17 H7 1.9850 -1.8439 -2.0803 H 1 UNK 0.0235 18 H8 3.3879 -2.8826 -2.0023 H 1 UNK 0.0235 19 H9 3.5880 -1.1486 -2.0829 H 1 UNK 0.0235 20 H10 1.1206 -2.9889 -0.0034 H 1 UNK 0.0235 21 H11 2.1290 -3.0738 1.4210 H 1 UNK 0.0235 22 H12 2.5612 -3.9776 -0.0106 H 1 UNK 0.0235 23 H13 1.2700 -0.5305 -0.0477 H 1 UNK 0.0363 24 H14 2.3391 -0.5290 1.3792 H 1 UNK 0.0363 @BOND 1 7 5 1 2 1 2 2 3 2 9 1 4 2 3 am 5 5 9 1 6 5 8 1 7 5 6 1 8 4 3 1 9 3 10 1 10 4 11 1 11 4 12 1 12 4 13 1 13 6 14 1 14 6 15 1 15 6 16 1 16 7 17 1 17 7 18 1 18 7 19 1 19 8 20 1 20 8 21 1 21 8 22 1 22 9 23 1 23 9 24 1 @MOLECULE FDBF01781 28 27 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.7190 1.2510 -1.2650 O.2 1 UNK -0.2738 2 C 2.9750 0.7270 -0.1820 C.2 1 UNK 0.2336 3 N 3.8940 1.2220 0.7310 N.am 1 UNK -0.3168 4 C1 4.6490 2.4260 0.4800 C.3 1 UNK 0.0001 5 O1 0.1770 0.8360 1.6790 O.2 1 UNK -0.2795 6 C2 -0.0430 0.2690 0.6100 C.2 1 UNK 0.2005 7 N1 0.9080 -0.4220 -0.1260 N.am 1 UNK -0.3061 8 C3 2.9500 -1.8660 -0.1600 C.3 1 UNK -0.0108 9 C4 4.3920 -2.0080 0.3650 C.3 1 UNK -0.0579 10 C5 2.9800 -1.9410 -1.6990 C.3 1 UNK -0.0579 11 C6 2.1270 -3.0690 0.3510 C.3 1 UNK -0.0579 12 C7 2.2780 -0.5410 0.3110 C.3 1 UNK 0.1040 13 H 4.0357 0.7373 1.5761 H 1 UNK 0.1484 14 H1 4.3771 2.8249 -0.4749 H 1 UNK 0.0426 15 H2 5.6947 2.1993 0.4872 H 1 UNK 0.0426 16 H3 4.4350 3.1465 1.2416 H 1 UNK 0.0426 17 H4 -1.0032 0.3103 0.2340 H 1 UNK 0.1251 18 H5 0.6398 -0.8448 -0.9737 H 1 UNK 0.1492 19 H6 4.9796 -1.1825 0.0213 H 1 UNK 0.0236 20 H7 4.8149 -2.9219 0.0033 H 1 UNK 0.0236 21 H8 4.3827 -2.0182 1.4349 H 1 UNK 0.0236 22 H9 1.9850 -1.8439 -2.0803 H 1 UNK 0.0236 23 H10 3.3879 -2.8826 -2.0023 H 1 UNK 0.0236 24 H11 3.5880 -1.1486 -2.0829 H 1 UNK 0.0236 25 H12 1.1206 -2.9889 -0.0034 H 1 UNK 0.0236 26 H13 2.1290 -3.0738 1.4210 H 1 UNK 0.0236 27 H14 2.5612 -3.9776 -0.0106 H 1 UNK 0.0236 28 H15 2.3496 -0.6120 1.3762 H 1 UNK 0.0600 @BOND 1 10 8 1 2 1 2 2 3 2 12 1 4 2 3 am 5 8 12 1 6 8 11 1 7 8 9 1 8 7 12 1 9 7 6 am 10 4 3 1 11 6 5 2 12 3 13 1 13 4 14 1 14 4 15 1 15 4 16 1 16 6 17 1 17 7 18 1 18 9 19 1 19 9 20 1 20 9 21 1 21 10 22 1 22 10 23 1 23 10 24 1 24 11 25 1 25 11 26 1 26 11 27 1 27 12 28 1 @MOLECULE FDBF01782 16 15 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.1390 -1.0720 0.4180 C.3 1 UNK 0.0525 2 O -1.3720 -2.2070 0.0450 O.3 1 UNK -0.3945 3 C1 -1.4310 0.2260 -0.0380 C.3 1 UNK 0.0471 4 C2 2.2780 -0.5410 0.3110 C.3 1 UNK 0.0001 5 O1 0.1770 0.8360 1.6790 O.2 1 UNK -0.2757 6 C3 -0.0430 0.2690 0.6100 C.2 1 UNK 0.2150 7 N 0.9080 -0.4220 -0.1260 N.am 1 UNK -0.3183 8 H -3.1026 -1.1296 -0.0435 H 1 UNK 0.0562 9 H1 -2.2437 -1.0565 1.4828 H 1 UNK 0.0562 10 H2 -1.2730 -2.2275 -0.9197 H 1 UNK 0.2094 11 H3 -2.0012 1.0770 0.2710 H 1 UNK 0.0381 12 H4 -1.3412 0.2424 -1.1041 H 1 UNK 0.0381 13 H5 2.8323 -1.1115 -0.4046 H 1 UNK 0.0426 14 H6 2.3080 -1.0337 1.2604 H 1 UNK 0.0426 15 H7 2.7095 0.4339 0.4013 H 1 UNK 0.0426 16 H8 0.6398 -0.8448 -0.9737 H 1 UNK 0.1484 @BOND 1 7 4 1 2 7 6 am 3 3 1 1 4 3 6 1 5 2 1 1 6 6 5 2 7 1 8 1 8 1 9 1 9 2 10 1 10 3 11 1 11 3 12 1 12 4 13 1 13 4 14 1 14 4 15 1 15 7 16 1 @MOLECULE FDBF01783 24 23 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.1770 0.8360 1.6790 O.2 1 UNK -0.2761 2 C -0.0430 0.2690 0.6100 C.2 1 UNK 0.2099 3 N 0.9080 -0.4220 -0.1260 N.am 1 UNK -0.3150 4 C1 2.9500 -1.8660 -0.1600 C.3 1 UNK -0.0222 5 C2 4.3920 -2.0080 0.3650 C.3 1 UNK -0.0586 6 C3 2.9800 -1.9410 -1.6990 C.3 1 UNK -0.0586 7 C4 2.1270 -3.0690 0.3510 C.3 1 UNK -0.0586 8 C5 -1.4310 0.2260 -0.0380 C.3 1 UNK 0.0121 9 C6 2.2780 -0.5410 0.3110 C.3 1 UNK 0.0165 10 H 0.6398 -0.8448 -0.9737 H 1 UNK 0.1487 11 H1 4.9796 -1.1825 0.0213 H 1 UNK 0.0235 12 H2 4.8149 -2.9219 0.0033 H 1 UNK 0.0235 13 H3 4.3827 -2.0182 1.4349 H 1 UNK 0.0235 14 H4 1.9850 -1.8439 -2.0803 H 1 UNK 0.0235 15 H5 3.3879 -2.8826 -2.0023 H 1 UNK 0.0235 16 H6 3.5880 -1.1486 -2.0829 H 1 UNK 0.0235 17 H7 1.1206 -2.9889 -0.0034 H 1 UNK 0.0235 18 H8 2.1290 -3.0738 1.4210 H 1 UNK 0.0235 19 H9 2.5612 -3.9776 -0.0106 H 1 UNK 0.0235 20 H10 -1.3788 -0.3193 -0.9571 H 1 UNK 0.0322 21 H11 -1.7643 1.2237 -0.2337 H 1 UNK 0.0322 22 H12 -2.1191 -0.2564 0.6244 H 1 UNK 0.0322 23 H13 2.8351 0.2834 -0.0826 H 1 UNK 0.0467 24 H14 2.2754 -0.5441 1.3810 H 1 UNK 0.0467 @BOND 1 6 4 1 2 4 9 1 3 4 7 1 4 4 5 1 5 3 9 1 6 3 2 am 7 8 2 1 8 2 1 2 9 3 10 1 10 5 11 1 11 5 12 1 12 5 13 1 13 6 14 1 14 6 15 1 15 6 16 1 16 7 17 1 17 7 18 1 18 7 19 1 19 8 20 1 20 8 21 1 21 8 22 1 22 9 23 1 23 9 24 1 @MOLECULE FDBF01784 21 20 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.1770 0.8360 1.6790 O.2 1 UNK -0.2760 2 C -0.0430 0.2690 0.6100 C.2 1 UNK 0.2105 3 N 0.9080 -0.4220 -0.1260 N.am 1 UNK -0.3293 4 C1 -1.4310 0.2260 -0.0380 C.3 1 UNK 0.0240 5 C2 -1.9360 2.7180 -0.5910 C.3 1 UNK -0.0463 6 C3 -0.4590 3.0950 -0.4400 C.3 1 UNK -0.0627 7 C4 -2.8100 3.9260 -0.2520 C.3 1 UNK -0.0627 8 C5 -2.2500 1.4920 0.2960 C.3 1 UNK -0.0425 9 H 0.6564 -0.8516 -0.9754 H 1 UNK 0.1449 10 H1 1.8346 -0.4829 0.2009 H 1 UNK 0.1449 11 H2 -1.3172 0.1553 -1.0996 H 1 UNK 0.0358 12 H3 -1.9550 -0.6243 0.3459 H 1 UNK 0.0358 13 H4 -2.1503 2.4433 -1.6027 H 1 UNK 0.0296 14 H5 -0.2623 3.3666 0.5761 H 1 UNK 0.0232 15 H6 -0.2349 3.9225 -1.0802 H 1 UNK 0.0232 16 H7 0.1519 2.2592 -0.7104 H 1 UNK 0.0232 17 H8 -2.6222 4.2303 0.7565 H 1 UNK 0.0232 18 H9 -3.8412 3.6612 -0.3585 H 1 UNK 0.0232 19 H10 -2.5782 4.7317 -0.9168 H 1 UNK 0.0232 20 H11 -3.2877 1.2566 0.1838 H 1 UNK 0.0272 21 H12 -1.9860 1.7672 1.2957 H 1 UNK 0.0272 @BOND 1 5 6 1 2 5 7 1 3 5 8 1 4 3 2 am 5 4 8 1 6 4 2 1 7 2 1 2 8 3 9 1 9 3 10 1 10 4 11 1 11 4 12 1 12 5 13 1 13 6 14 1 14 6 15 1 15 6 16 1 16 7 17 1 17 7 18 1 18 7 19 1 19 8 20 1 20 8 21 1 @MOLECULE FDBF01785 21 20 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.1390 -1.0720 0.4180 C.3 1 UNK 0.0442 2 O -1.3720 -2.2070 0.0450 O.3 1 UNK -0.3950 3 C1 -1.4310 0.2260 -0.0380 C.3 1 UNK -0.0295 4 C2 -1.9360 2.7180 -0.5910 C.3 1 UNK -0.0466 5 C3 -0.4590 3.0950 -0.4400 C.3 1 UNK -0.0627 6 C4 -2.8100 3.9260 -0.2520 C.3 1 UNK -0.0627 7 C5 -2.2500 1.4920 0.2960 C.3 1 UNK -0.0486 8 H -3.1026 -1.1296 -0.0435 H 1 UNK 0.0557 9 H1 -2.2437 -1.0565 1.4828 H 1 UNK 0.0557 10 H2 -1.2730 -2.2275 -0.9197 H 1 UNK 0.2094 11 H3 -0.4826 0.2908 0.4532 H 1 UNK 0.0287 12 H4 -1.3197 0.1806 -1.1012 H 1 UNK 0.0287 13 H5 -2.1503 2.4433 -1.6027 H 1 UNK 0.0295 14 H6 -0.2623 3.3666 0.5761 H 1 UNK 0.0232 15 H7 -0.2349 3.9225 -1.0802 H 1 UNK 0.0232 16 H8 0.1519 2.2592 -0.7104 H 1 UNK 0.0232 17 H9 -2.6222 4.2303 0.7565 H 1 UNK 0.0232 18 H10 -3.8412 3.6612 -0.3585 H 1 UNK 0.0232 19 H11 -2.5782 4.7317 -0.9168 H 1 UNK 0.0232 20 H12 -3.2877 1.2566 0.1838 H 1 UNK 0.0268 21 H13 -1.9860 1.7672 1.2957 H 1 UNK 0.0268 @BOND 1 4 5 1 2 4 6 1 3 4 7 1 4 3 7 1 5 3 1 1 6 2 1 1 7 1 8 1 8 1 9 1 9 2 10 1 10 3 11 1 11 3 12 1 12 4 13 1 13 5 14 1 14 5 15 1 15 5 16 1 16 6 17 1 17 6 18 1 18 6 19 1 19 7 20 1 20 7 21 1 @MOLECULE FDBF01786 31 30 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.7190 1.2510 -1.2650 O.2 1 UNK -0.2738 2 C 2.9750 0.7270 -0.1820 C.2 1 UNK 0.2336 3 N 3.8940 1.2220 0.7310 N.am 1 UNK -0.3168 4 C1 4.6490 2.4260 0.4800 C.3 1 UNK 0.0001 5 O1 0.1770 0.8360 1.6790 O.2 1 UNK -0.2761 6 C2 -0.0430 0.2690 0.6100 C.2 1 UNK 0.2105 7 N1 0.9080 -0.4220 -0.1260 N.am 1 UNK -0.3037 8 C3 2.9500 -1.8660 -0.1600 C.3 1 UNK -0.0108 9 C4 4.3920 -2.0080 0.3650 C.3 1 UNK -0.0579 10 C5 2.9800 -1.9410 -1.6990 C.3 1 UNK -0.0579 11 C6 2.1270 -3.0690 0.3510 C.3 1 UNK -0.0579 12 C7 -1.4310 0.2260 -0.0380 C.3 1 UNK 0.0122 13 C8 2.2780 -0.5410 0.3110 C.3 1 UNK 0.1042 14 H 4.0357 0.7373 1.5761 H 1 UNK 0.1484 15 H1 4.3771 2.8249 -0.4749 H 1 UNK 0.0426 16 H2 5.6947 2.1993 0.4872 H 1 UNK 0.0426 17 H3 4.4350 3.1465 1.2416 H 1 UNK 0.0426 18 H4 0.6398 -0.8448 -0.9737 H 1 UNK 0.1495 19 H5 4.9796 -1.1825 0.0213 H 1 UNK 0.0236 20 H6 4.8149 -2.9219 0.0033 H 1 UNK 0.0236 21 H7 4.3827 -2.0182 1.4349 H 1 UNK 0.0236 22 H8 1.9850 -1.8439 -2.0803 H 1 UNK 0.0236 23 H9 3.3879 -2.8826 -2.0023 H 1 UNK 0.0236 24 H10 3.5880 -1.1486 -2.0829 H 1 UNK 0.0236 25 H11 1.1206 -2.9889 -0.0034 H 1 UNK 0.0236 26 H12 2.1290 -3.0738 1.4210 H 1 UNK 0.0236 27 H13 2.5612 -3.9776 -0.0106 H 1 UNK 0.0236 28 H14 -1.3788 -0.3193 -0.9571 H 1 UNK 0.0322 29 H15 -1.7643 1.2237 -0.2337 H 1 UNK 0.0322 30 H16 -2.1191 -0.2564 0.6244 H 1 UNK 0.0322 31 H17 2.3496 -0.6120 1.3762 H 1 UNK 0.0600 @BOND 1 10 8 1 2 1 2 2 3 2 13 1 4 2 3 am 5 8 13 1 6 8 11 1 7 8 9 1 8 7 13 1 9 7 6 am 10 12 6 1 11 4 3 1 12 6 5 2 13 3 14 1 14 4 15 1 15 4 16 1 16 4 17 1 17 7 18 1 18 9 19 1 19 9 20 1 20 9 21 1 21 10 22 1 22 10 23 1 23 10 24 1 24 11 25 1 25 11 26 1 26 11 27 1 27 12 28 1 28 12 29 1 29 12 30 1 30 13 31 1 @MOLECULE FDBF01787 19 18 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.1770 0.8360 1.6790 O.2 1 UNK -0.2755 2 C -0.0430 0.2690 0.6100 C.2 1 UNK 0.2178 3 N 0.9080 -0.4220 -0.1260 N.am 1 UNK -0.3181 4 C1 -1.4310 0.2260 -0.0380 C.3 1 UNK 0.0558 5 C2 2.2780 -0.5410 0.3110 C.3 1 UNK 0.0001 6 C3 -2.2500 1.4920 0.2960 C.3 1 UNK -0.0520 7 C4 -2.1390 -1.0720 0.4180 C.3 1 UNK 0.0550 8 O1 -1.3720 -2.2070 0.0450 O.3 1 UNK -0.3943 9 H 0.6398 -0.8448 -0.9737 H 1 UNK 0.1484 10 H1 -1.3373 0.2158 -1.1038 H 1 UNK 0.0414 11 H2 2.4009 -0.0293 1.2426 H 1 UNK 0.0426 12 H3 2.9252 -0.1072 -0.4223 H 1 UNK 0.0426 13 H4 2.5237 -1.5748 0.4367 H 1 UNK 0.0426 14 H5 -2.3811 1.5627 1.3556 H 1 UNK 0.0238 15 H6 -3.2071 1.4331 -0.1787 H 1 UNK 0.0238 16 H7 -1.7292 2.3573 -0.0575 H 1 UNK 0.0238 17 H8 -3.1026 -1.1296 -0.0435 H 1 UNK 0.0564 18 H9 -2.2437 -1.0565 1.4828 H 1 UNK 0.0564 19 H10 -1.2730 -2.2275 -0.9197 H 1 UNK 0.2094 @BOND 1 3 5 1 2 3 2 am 3 4 6 1 4 4 7 1 5 4 2 1 6 8 7 1 7 2 1 2 8 3 9 1 9 4 10 1 10 5 11 1 11 5 12 1 12 5 13 1 13 6 14 1 14 6 15 1 15 6 16 1 16 7 17 1 17 7 18 1 18 8 19 1 @MOLECULE FDBF01788 24 23 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.1770 0.8360 1.6790 O.2 1 UNK -0.2758 2 C -0.0430 0.2690 0.6100 C.2 1 UNK 0.2128 3 N 0.9080 -0.4220 -0.1260 N.am 1 UNK -0.3184 4 C1 -1.4310 0.2260 -0.0380 C.3 1 UNK 0.0242 5 C2 2.2780 -0.5410 0.3110 C.3 1 UNK 0.0001 6 C3 -1.9360 2.7180 -0.5910 C.3 1 UNK -0.0463 7 C4 -0.4590 3.0950 -0.4400 C.3 1 UNK -0.0627 8 C5 -2.8100 3.9260 -0.2520 C.3 1 UNK -0.0627 9 C6 -2.2500 1.4920 0.2960 C.3 1 UNK -0.0424 10 H 0.6398 -0.8448 -0.9737 H 1 UNK 0.1484 11 H1 -1.3172 0.1553 -1.0996 H 1 UNK 0.0358 12 H2 -1.9550 -0.6243 0.3459 H 1 UNK 0.0358 13 H3 2.4009 -0.0293 1.2426 H 1 UNK 0.0426 14 H4 2.9252 -0.1072 -0.4223 H 1 UNK 0.0426 15 H5 2.5237 -1.5748 0.4367 H 1 UNK 0.0426 16 H6 -2.1503 2.4433 -1.6027 H 1 UNK 0.0296 17 H7 -0.2623 3.3666 0.5761 H 1 UNK 0.0232 18 H8 -0.2349 3.9225 -1.0802 H 1 UNK 0.0232 19 H9 0.1519 2.2592 -0.7104 H 1 UNK 0.0232 20 H10 -2.6222 4.2303 0.7565 H 1 UNK 0.0232 21 H11 -3.8412 3.6612 -0.3585 H 1 UNK 0.0232 22 H12 -2.5782 4.7317 -0.9168 H 1 UNK 0.0232 23 H13 -3.2877 1.2566 0.1838 H 1 UNK 0.0272 24 H14 -1.9860 1.7672 1.2957 H 1 UNK 0.0272 @BOND 1 6 7 1 2 6 8 1 3 6 9 1 4 3 5 1 5 3 2 am 6 4 9 1 7 4 2 1 8 2 1 2 9 3 10 1 10 4 11 1 11 4 12 1 12 5 13 1 13 5 14 1 14 5 15 1 15 6 16 1 16 7 17 1 17 7 18 1 18 7 19 1 19 8 20 1 20 8 21 1 21 8 22 1 22 9 23 1 23 9 24 1 @MOLECULE FDBF01789 27 26 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.1770 0.8360 1.6790 O.2 1 UNK -0.2758 2 C -0.0430 0.2690 0.6100 C.2 1 UNK 0.2128 3 N 0.9080 -0.4220 -0.1260 N.am 1 UNK -0.3148 4 C1 2.9500 -1.8660 -0.1600 C.3 1 UNK -0.0222 5 C2 4.3920 -2.0080 0.3650 C.3 1 UNK -0.0586 6 C3 2.9800 -1.9410 -1.6990 C.3 1 UNK -0.0586 7 C4 2.1270 -3.0690 0.3510 C.3 1 UNK -0.0586 8 C5 -1.4310 0.2260 -0.0380 C.3 1 UNK 0.0211 9 C6 2.2780 -0.5410 0.3110 C.3 1 UNK 0.0165 10 C7 -2.2500 1.4920 0.2960 C.3 1 UNK -0.0570 11 H 0.6398 -0.8448 -0.9737 H 1 UNK 0.1487 12 H1 4.9796 -1.1825 0.0213 H 1 UNK 0.0235 13 H2 4.8149 -2.9219 0.0033 H 1 UNK 0.0235 14 H3 4.3827 -2.0182 1.4349 H 1 UNK 0.0235 15 H4 1.9850 -1.8439 -2.0803 H 1 UNK 0.0235 16 H5 3.3879 -2.8826 -2.0023 H 1 UNK 0.0235 17 H6 3.5880 -1.1486 -2.0829 H 1 UNK 0.0235 18 H7 1.1206 -2.9889 -0.0034 H 1 UNK 0.0235 19 H8 2.1290 -3.0738 1.4210 H 1 UNK 0.0235 20 H9 2.5612 -3.9776 -0.0106 H 1 UNK 0.0235 21 H10 -1.3172 0.1553 -1.0996 H 1 UNK 0.0356 22 H11 -1.9550 -0.6243 0.3459 H 1 UNK 0.0356 23 H12 2.8351 0.2834 -0.0826 H 1 UNK 0.0467 24 H13 2.2754 -0.5441 1.3810 H 1 UNK 0.0467 25 H14 -1.7418 2.3551 -0.0803 H 1 UNK 0.0234 26 H15 -2.3590 1.5766 1.3571 H 1 UNK 0.0234 27 H16 -3.2166 1.4214 -0.1573 H 1 UNK 0.0234 @BOND 1 6 4 1 2 4 9 1 3 4 7 1 4 4 5 1 5 3 9 1 6 3 2 am 7 8 10 1 8 8 2 1 9 2 1 2 10 3 11 1 11 5 12 1 12 5 13 1 13 5 14 1 14 6 15 1 15 6 16 1 16 6 17 1 17 7 18 1 18 7 19 1 19 7 20 1 20 8 21 1 21 8 22 1 22 9 23 1 23 9 24 1 24 10 25 1 25 10 26 1 26 10 27 1 @MOLECULE FDBF01790 26 27 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.6730 -0.5830 0.2040 C.ar 1 UNK -0.0385 2 C1 0.8050 0.4890 0.4150 C.ar 1 UNK -0.0502 3 C2 -0.5810 0.3320 0.2500 C.ar 1 UNK -0.0176 4 C3 -1.0940 -0.9290 -0.1360 C.ar 1 UNK -0.0179 5 C4 -0.2060 -1.9970 -0.3440 C.ar 1 UNK -0.0538 6 C5 1.1680 -1.8240 -0.1750 C.ar 1 UNK -0.0574 7 C6 -2.4800 -1.0850 -0.3010 C.ar 1 UNK -0.0540 8 C7 -3.3470 -0.0130 -0.0900 C.ar 1 UNK -0.0612 9 C8 -2.8430 1.2270 0.2890 C.ar 1 UNK -0.0612 10 C9 -1.4690 1.4000 0.4580 C.ar 1 UNK -0.0540 11 C10 3.1420 -0.4000 0.3840 C.3 1 UNK 0.0208 12 C11 3.5460 -0.0030 1.8180 C.3 1 UNK -0.0532 13 O 5.0780 0.7630 -0.4700 O.co2 1 UNK -0.5492 14 C12 3.7330 0.6150 -0.6000 C.2 1 UNK 0.0489 15 O1 3.0800 1.2330 -1.4310 O.co2 1 UNK -0.5492 16 H 1.1853 1.4066 0.6951 H 1 UNK 0.0627 17 H1 -0.5737 -2.9195 -0.6248 H 1 UNK 0.0624 18 H2 1.8105 -2.6164 -0.3310 H 1 UNK 0.0621 19 H3 -2.8609 -2.0023 -0.5813 H 1 UNK 0.0624 20 H4 -4.3635 -0.1398 -0.2152 H 1 UNK 0.0618 21 H5 -3.4857 2.0192 0.4452 H 1 UNK 0.0618 22 H6 -1.1013 2.3225 0.7388 H 1 UNK 0.0624 23 H7 3.5514 -1.3675 0.1811 H 1 UNK 0.0406 24 H8 3.1477 0.9636 2.0461 H 1 UNK 0.0239 25 H9 4.6130 0.0240 1.8934 H 1 UNK 0.0239 26 H10 3.1576 -0.7211 2.5097 H 1 UNK 0.0239 @BOND 1 15 14 ar 2 14 13 ar 3 14 11 1 4 5 6 ar 5 5 4 ar 6 7 4 ar 7 7 8 ar 8 6 1 ar 9 4 3 ar 10 8 9 ar 11 1 11 1 12 1 2 ar 13 3 2 ar 14 3 10 ar 15 9 10 ar 16 11 12 1 17 2 16 1 18 5 17 1 19 6 18 1 20 7 19 1 21 8 20 1 22 9 21 1 23 10 22 1 24 11 23 1 25 12 24 1 26 12 25 1 27 12 26 1 @MOLECULE FDBF01791 34 35 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.5120 0.4810 1.8880 C.3 1 UNK 0.0214 2 C1 0.2010 0.4810 3.3710 C.3 1 UNK -0.0570 3 O -0.5690 2.3700 0.9360 O.2 1 UNK -0.2756 4 C2 -0.6030 1.1520 1.1270 C.2 1 UNK 0.2161 5 N -1.6180 0.3250 0.6660 N.am 1 UNK -0.2899 6 C3 -2.8520 0.8780 0.1020 C.3 1 UNK 0.0295 7 C4 -3.9080 -0.1630 0.4900 C.3 1 UNK -0.0203 8 C5 -3.1420 -1.4840 0.3710 C.3 1 UNK -0.0245 9 C6 -1.7310 -1.1260 0.8500 C.3 1 UNK 0.0660 10 C7 -5.2000 -0.0950 -0.3180 C.3 1 UNK -0.0485 11 C8 -4.9820 0.1060 -1.8140 C.3 1 UNK -0.0527 12 C9 -4.0600 1.2890 -2.0870 C.3 1 UNK -0.0514 13 C10 -2.7100 1.0960 -1.4090 C.3 1 UNK -0.0340 14 O1 -0.3390 -2.9890 0.5300 O.co2 1 UNK -0.5479 15 C11 -0.7200 -1.8090 -0.0180 C.2 1 UNK 0.0622 16 O2 -0.2940 -1.3710 -1.0760 O.co2 1 UNK -0.5479 17 H 1.4260 1.0107 1.7177 H 1 UNK 0.0356 18 H1 0.6095 -0.5294 1.5497 H 1 UNK 0.0356 19 H2 0.1024 1.4895 3.7147 H 1 UNK 0.0234 20 H3 0.9953 -0.0008 3.9020 H 1 UNK 0.0234 21 H4 -0.7143 -0.0457 3.5435 H 1 UNK 0.0234 22 H5 -3.1129 1.8481 0.4706 H 1 UNK 0.0503 23 H6 -4.2989 -0.0045 1.4734 H 1 UNK 0.0319 24 H7 -3.1261 -1.8265 -0.6426 H 1 UNK 0.0290 25 H8 -3.5859 -2.2749 0.9387 H 1 UNK 0.0290 26 H9 -1.5631 -1.4242 1.8638 H 1 UNK 0.0562 27 H10 -5.7354 -1.0104 -0.1753 H 1 UNK 0.0269 28 H11 -5.7429 0.7570 0.0345 H 1 UNK 0.0269 29 H12 -4.5431 -0.7795 -2.2241 H 1 UNK 0.0265 30 H13 -5.9297 0.3053 -2.2689 H 1 UNK 0.0265 31 H14 -4.5156 2.1816 -1.7120 H 1 UNK 0.0266 32 H15 -3.9039 1.3632 -3.1429 H 1 UNK 0.0266 33 H16 -2.1112 1.9665 -1.5776 H 1 UNK 0.0283 34 H17 -2.2519 0.2241 -1.8271 H 1 UNK 0.0283 @BOND 1 12 11 1 2 12 13 1 3 11 10 1 4 13 6 1 5 16 15 ar 6 10 7 1 7 15 14 ar 8 15 9 1 9 6 7 1 10 6 5 1 11 8 7 1 12 8 9 1 13 5 9 1 14 5 4 am 15 3 4 2 16 4 1 1 17 1 2 1 18 1 17 1 19 1 18 1 20 2 19 1 21 2 20 1 22 2 21 1 23 6 22 1 24 7 23 1 25 8 24 1 26 8 25 1 27 9 26 1 28 10 27 1 29 10 28 1 30 11 29 1 31 11 30 1 32 12 31 1 33 12 32 1 34 13 33 1 35 13 34 1 @MOLECULE FDBF01792 28 29 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 0.2033 3 N -1.6180 0.3250 0.6660 N.am 1 UNK -0.2925 4 C1 -2.8520 0.8780 0.1020 C.3 1 UNK 0.0293 5 C2 -3.9080 -0.1630 0.4900 C.3 1 UNK -0.0203 6 C3 -3.1420 -1.4840 0.3710 C.3 1 UNK -0.0245 7 C4 -1.7310 -1.1260 0.8500 C.3 1 UNK 0.0658 8 C5 -5.2000 -0.0950 -0.3180 C.3 1 UNK -0.0485 9 C6 -4.9820 0.1060 -1.8140 C.3 1 UNK -0.0527 10 C7 -4.0600 1.2890 -2.0870 C.3 1 UNK -0.0514 11 C8 -2.7100 1.0960 -1.4090 C.3 1 UNK -0.0340 12 O1 -0.3390 -2.9890 0.5300 O.co2 1 UNK -0.5479 13 C9 -0.7200 -1.8090 -0.0180 C.2 1 UNK 0.0622 14 O2 -0.2940 -1.3710 -1.0760 O.co2 1 UNK -0.5479 15 H 0.1686 0.7224 1.6610 H 1 UNK 0.1254 16 H1 -3.1129 1.8481 0.4706 H 1 UNK 0.0503 17 H2 -4.2989 -0.0045 1.4734 H 1 UNK 0.0319 18 H3 -3.1261 -1.8265 -0.6426 H 1 UNK 0.0290 19 H4 -3.5859 -2.2749 0.9387 H 1 UNK 0.0290 20 H5 -1.5631 -1.4242 1.8638 H 1 UNK 0.0562 21 H6 -5.7852 0.7216 0.0501 H 1 UNK 0.0269 22 H7 -5.6913 -1.0381 -0.1991 H 1 UNK 0.0269 23 H8 -5.9270 0.2856 -2.2826 H 1 UNK 0.0265 24 H9 -4.5241 -0.7765 -2.2095 H 1 UNK 0.0265 25 H10 -4.5156 2.1816 -1.7120 H 1 UNK 0.0266 26 H11 -3.9039 1.3632 -3.1429 H 1 UNK 0.0266 27 H12 -2.2272 0.2425 -1.8373 H 1 UNK 0.0283 28 H13 -2.1334 1.9842 -1.5620 H 1 UNK 0.0283 @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 6 1 8 5 8 1 9 6 7 1 10 7 13 1 11 8 9 1 12 9 10 1 13 10 11 1 14 12 13 ar 15 13 14 ar 16 2 15 1 17 4 16 1 18 5 17 1 19 6 18 1 20 6 19 1 21 7 20 1 22 8 21 1 23 8 22 1 24 9 23 1 25 9 24 1 26 10 25 1 27 10 26 1 28 11 27 1 29 11 28 1 @MOLECULE FDBF01793 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 N 0.2810 0.1850 0.5370 N.pl3 1 UNK -0.3431 2 N1 0.2750 -2.1330 1.0850 N.ar 1 UNK -0.2407 3 C 0.5720 -1.1440 0.2020 C.ar 1 UNK 0.1161 4 C1 1.1590 -1.3870 -1.0370 C.ar 1 UNK -0.0221 5 C2 1.4540 -2.7010 -1.3840 C.ar 1 UNK -0.0571 6 C3 1.1590 -3.7310 -0.4980 C.ar 1 UNK -0.0435 7 C4 0.5750 -3.3970 0.7140 C.ar 1 UNK 0.0297 8 H 0.4920 0.9095 -0.0953 H 1 UNK 0.1437 9 H1 -0.1344 0.3943 1.4047 H 1 UNK 0.1437 10 H2 1.3702 -0.6102 -1.6827 H 1 UNK 0.0652 11 H3 1.8901 -2.9107 -2.2955 H 1 UNK 0.0619 12 H4 1.3682 -4.7133 -0.7352 H 1 UNK 0.0633 13 H5 0.3560 -4.1604 1.3731 H 1 UNK 0.0830 @BOND 1 5 4 ar 2 5 6 ar 3 4 3 ar 4 6 7 ar 5 3 1 1 6 3 2 ar 7 7 2 ar 8 1 8 1 9 1 9 1 10 4 10 1 11 5 11 1 12 6 12 1 13 7 13 1 @MOLECULE FDBF01794 26 27 0 0 0 SMALL GASTEIGER @ATOM 1 N 0.2810 0.1850 0.5370 N.pl3 1 UNK -0.3250 2 N1 0.2750 -2.1330 1.0850 N.ar 1 UNK -0.2405 3 C 0.5720 -1.1440 0.2020 C.ar 1 UNK 0.1189 4 C1 1.1590 -1.3870 -1.0370 C.ar 1 UNK -0.0219 5 C2 1.4540 -2.7010 -1.3840 C.ar 1 UNK -0.0571 6 C3 1.1590 -3.7310 -0.4980 C.ar 1 UNK -0.0435 7 C4 0.5750 -3.3970 0.7140 C.ar 1 UNK 0.0297 8 C5 -0.8490 0.4880 1.4170 C.3 1 UNK 0.0357 9 C6 -2.1100 0.6580 0.6160 C.ar 1 UNK -0.0304 10 C7 -2.4550 1.9170 0.1410 C.ar 1 UNK -0.0571 11 C8 -3.6250 2.0750 -0.6020 C.ar 1 UNK -0.0615 12 C9 -4.4400 0.9730 -0.8630 C.ar 1 UNK -0.0617 13 C10 -4.0850 -0.2870 -0.3810 C.ar 1 UNK -0.0615 14 C11 -2.9140 -0.4450 0.3620 C.ar 1 UNK -0.0571 15 H 0.8367 0.9153 0.1805 H 1 UNK 0.1478 16 H1 1.3702 -0.6102 -1.6827 H 1 UNK 0.0652 17 H2 1.8901 -2.9107 -2.2955 H 1 UNK 0.0619 18 H3 1.3682 -4.7133 -0.7352 H 1 UNK 0.0633 19 H4 0.3560 -4.1604 1.3731 H 1 UNK 0.0830 20 H5 -0.6465 1.3928 1.9511 H 1 UNK 0.0511 21 H6 -0.9811 -0.3233 2.1020 H 1 UNK 0.0511 22 H7 -1.8499 2.7298 0.3365 H 1 UNK 0.0621 23 H8 -3.8878 3.0071 -0.9587 H 1 UNK 0.0618 24 H9 -5.3055 1.0901 -1.4127 H 1 UNK 0.0618 25 H10 -4.6880 -1.1021 -0.5737 H 1 UNK 0.0618 26 H11 -2.6476 -1.3755 0.7201 H 1 UNK 0.0621 @BOND 1 5 4 ar 2 5 6 ar 3 4 3 ar 4 12 11 ar 5 12 13 ar 6 11 10 ar 7 6 7 ar 8 13 14 ar 9 10 9 ar 10 3 1 1 11 3 2 ar 12 14 9 ar 13 1 8 1 14 9 8 1 15 7 2 ar 16 1 15 1 17 4 16 1 18 5 17 1 19 6 18 1 20 7 19 1 21 8 20 1 22 8 21 1 23 10 22 1 24 11 23 1 25 12 24 1 26 13 25 1 27 14 26 1 @MOLECULE FDBF01795 19 19 0 0 0 SMALL GASTEIGER @ATOM 1 N 0.2810 0.1850 0.5370 N.pl3 1 UNK -0.3293 2 N1 0.2750 -2.1330 1.0850 N.ar 1 UNK -0.2405 3 C 0.5720 -1.1440 0.2020 C.ar 1 UNK 0.1186 4 C1 1.1590 -1.3870 -1.0370 C.ar 1 UNK -0.0219 5 C2 1.4540 -2.7010 -1.3840 C.ar 1 UNK -0.0571 6 C3 1.1590 -3.7310 -0.4980 C.ar 1 UNK -0.0435 7 C4 0.5750 -3.3970 0.7140 C.ar 1 UNK 0.0297 8 C5 1.0840 1.2790 0.0430 C.3 1 UNK 0.0076 9 C6 2.5160 1.1290 0.5400 C.3 1 UNK -0.0496 10 H -0.4874 0.3772 1.1217 H 1 UNK 0.1474 11 H1 1.3702 -0.6102 -1.6827 H 1 UNK 0.0652 12 H2 1.8901 -2.9107 -2.2955 H 1 UNK 0.0619 13 H3 1.3682 -4.7133 -0.7352 H 1 UNK 0.0633 14 H4 0.3560 -4.1604 1.3731 H 1 UNK 0.0830 15 H5 0.6799 2.2047 0.3961 H 1 UNK 0.0459 16 H6 1.0770 1.2692 -1.0269 H 1 UNK 0.0459 17 H7 2.5250 1.1386 1.6099 H 1 UNK 0.0245 18 H8 3.1084 1.9401 0.1710 H 1 UNK 0.0245 19 H9 2.9205 0.2030 0.1882 H 1 UNK 0.0245 @BOND 1 5 4 ar 2 5 6 ar 3 4 3 ar 4 6 7 ar 5 8 1 1 6 8 9 1 7 3 1 1 8 3 2 ar 9 7 2 ar 10 1 10 1 11 4 11 1 12 5 12 1 13 6 13 1 14 7 14 1 15 8 15 1 16 8 16 1 17 9 17 1 18 9 18 1 19 9 19 1 @MOLECULE FDBF01797 29 30 0 0 0 SMALL GASTEIGER @ATOM 1 N 0.2810 0.1850 0.5370 N.pl3 1 UNK -0.3139 2 N1 0.2750 -2.1330 1.0850 N.ar 1 UNK -0.2403 3 C 0.5720 -1.1440 0.2020 C.ar 1 UNK 0.1212 4 C1 1.1590 -1.3870 -1.0370 C.ar 1 UNK -0.0217 5 C2 1.4540 -2.7010 -1.3840 C.ar 1 UNK -0.0571 6 C3 1.1590 -3.7310 -0.4980 C.ar 1 UNK -0.0435 7 C4 0.5750 -3.3970 0.7140 C.ar 1 UNK 0.0297 8 C5 1.0840 1.2790 0.0430 C.3 1 UNK 0.0023 9 C6 -0.8490 0.4880 1.4170 C.3 1 UNK 0.0382 10 C7 -2.1100 0.6580 0.6160 C.ar 1 UNK -0.0302 11 C8 -2.4550 1.9170 0.1410 C.ar 1 UNK -0.0571 12 C9 -3.6250 2.0750 -0.6020 C.ar 1 UNK -0.0615 13 C10 -4.4400 0.9730 -0.8630 C.ar 1 UNK -0.0617 14 C11 -4.0850 -0.2870 -0.3810 C.ar 1 UNK -0.0615 15 C12 -2.9140 -0.4450 0.3620 C.ar 1 UNK -0.0571 16 H 1.3702 -0.6102 -1.6827 H 1 UNK 0.0652 17 H1 1.8901 -2.9107 -2.2955 H 1 UNK 0.0619 18 H2 1.3682 -4.7133 -0.7352 H 1 UNK 0.0633 19 H3 0.3560 -4.1604 1.3731 H 1 UNK 0.0830 20 H4 1.8636 0.8956 -0.5816 H 1 UNK 0.0428 21 H5 1.5150 1.8062 0.8684 H 1 UNK 0.0428 22 H6 0.4683 1.9458 -0.5238 H 1 UNK 0.0428 23 H7 -0.6465 1.3928 1.9511 H 1 UNK 0.0513 24 H8 -0.9811 -0.3233 2.1020 H 1 UNK 0.0513 25 H9 -1.8499 2.7298 0.3365 H 1 UNK 0.0621 26 H10 -3.8878 3.0071 -0.9587 H 1 UNK 0.0618 27 H11 -5.3055 1.0901 -1.4127 H 1 UNK 0.0618 28 H12 -4.6880 -1.1021 -0.5737 H 1 UNK 0.0618 29 H13 -2.6476 -1.3755 0.7201 H 1 UNK 0.0621 @BOND 1 5 4 ar 2 5 6 ar 3 4 3 ar 4 13 12 ar 5 13 14 ar 6 12 11 ar 7 6 7 ar 8 14 15 ar 9 8 1 1 10 11 10 ar 11 3 1 1 12 3 2 ar 13 15 10 ar 14 1 9 1 15 10 9 1 16 7 2 ar 17 4 16 1 18 5 17 1 19 6 18 1 20 7 19 1 21 8 20 1 22 8 21 1 23 8 22 1 24 9 23 1 25 9 24 1 26 11 25 1 27 12 26 1 28 13 27 1 29 14 28 1 30 15 29 1 @MOLECULE FDBF01799 24 24 0 0 0 SMALL GASTEIGER @ATOM 1 N 0.2810 0.1850 0.5370 N.4 1 UNK 0.2301 2 C 1.0840 1.2790 0.0430 C.3 1 UNK -0.0363 3 C1 2.5160 1.1290 0.5400 C.3 1 UNK -0.0245 4 C2 -0.8490 0.4880 1.4170 C.3 1 UNK -0.0077 5 C3 -2.1100 0.6580 0.6160 C.ar 1 UNK -0.0030 6 C4 -2.4550 1.9170 0.1410 C.ar 1 UNK -0.0535 7 C5 -3.6250 2.0750 -0.6020 C.ar 1 UNK -0.0613 8 C6 -4.4400 0.9730 -0.8630 C.ar 1 UNK -0.0617 9 C7 -4.0850 -0.2870 -0.3810 C.ar 1 UNK -0.0613 10 C8 -2.9140 -0.4450 0.3620 C.ar 1 UNK -0.0535 11 H 0.9043 -0.4375 1.0512 H 1 UNK 0.2017 12 H1 -0.1526 -0.2037 -0.3004 H 1 UNK 0.2017 13 H2 0.6799 2.2047 0.3961 H 1 UNK 0.0811 14 H3 1.0770 1.2692 -1.0269 H 1 UNK 0.0811 15 H4 2.5250 1.1386 1.6099 H 1 UNK 0.0281 16 H5 3.1084 1.9401 0.1710 H 1 UNK 0.0281 17 H6 2.9205 0.2030 0.1882 H 1 UNK 0.0281 18 H7 -0.6465 1.3928 1.9511 H 1 UNK 0.0866 19 H8 -0.9811 -0.3233 2.1020 H 1 UNK 0.0866 20 H9 -1.8499 2.7298 0.3365 H 1 UNK 0.0622 21 H10 -3.8878 3.0071 -0.9587 H 1 UNK 0.0618 22 H11 -5.3055 1.0901 -1.4127 H 1 UNK 0.0618 23 H12 -4.6880 -1.1021 -0.5737 H 1 UNK 0.0618 24 H13 -2.6476 -1.3755 0.7201 H 1 UNK 0.0622 @BOND 1 8 7 ar 2 8 9 ar 3 7 6 ar 4 9 10 ar 5 2 1 1 6 2 3 1 7 6 5 ar 8 10 5 ar 9 1 4 1 10 5 4 1 11 1 11 1 12 1 12 1 13 2 13 1 14 2 14 1 15 3 15 1 16 3 16 1 17 3 17 1 18 4 18 1 19 4 19 1 20 6 20 1 21 7 21 1 22 8 22 1 23 9 23 1 24 10 24 1 @MOLECULE FDBF01800 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.8420 1.0540 0.2170 C.3 1 UNK -0.0018 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 -0.0302 4 C2 -3.2490 0.6580 0.2220 C.1 1 UNK -0.0945 5 H -1.7699 2.1125 0.0783 H 1 UNK 0.0362 6 H1 -1.3337 0.5543 -0.5810 H 1 UNK 0.0362 7 H2 -1.3925 0.7851 1.1500 H 1 UNK 0.0362 @BOND 1 1 4 1 2 4 3 3 3 3 2 1 4 1 5 1 5 1 6 1 6 1 7 1 @MOLECULE FDBF01801 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.8420 1.0540 0.2170 C.3 1 UNK 0.1056 2 O -1.1100 0.2170 -0.6750 O.3 1 UNK -0.3825 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 -0.0277 5 C2 -3.2490 0.6580 0.2220 C.1 1 UNK -0.0632 6 H -1.7602 2.0718 -0.1027 H 1 UNK 0.0695 7 H1 -1.4425 0.9541 1.2046 H 1 UNK 0.0695 8 H2 -1.4706 0.3060 -1.5711 H 1 UNK 0.2107 @BOND 1 2 1 1 2 1 5 1 3 5 4 3 4 4 3 1 5 1 6 1 6 1 7 1 7 2 8 1 @MOLECULE FDBF01802 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 -2.2919 0.9263 0.2179 H 1 UNK 0.1236 @BOND 1 1 2 1 2 2 3 3 3 3 4 1 @MOLECULE FDBF01803 20 20 0 0 0 SMALL GASTEIGER @ATOM 1 O -1.4740 -2.3130 -0.3840 O.2 1 UNK -0.2750 2 C -1.2430 -1.2810 0.2450 C.2 1 UNK 0.2261 3 N -1.4860 -1.1690 1.6020 N.am 1 UNK -0.2991 4 C1 -1.1950 0.0450 2.3200 C.3 1 UNK 0.0779 5 N1 -1.5350 1.2080 1.5420 N.am 1 UNK -0.2991 6 C2 -1.2840 1.2660 0.1820 C.2 1 UNK 0.2261 7 O1 -1.5350 2.2630 -0.4940 O.2 1 UNK -0.2750 8 C3 -0.6260 -0.0120 -0.4010 C.3 1 UNK 0.1114 9 C4 -0.9210 -0.0460 -1.9170 C.3 1 UNK -0.0363 10 C5 -2.4110 -0.0280 -2.1850 C.3 1 UNK -0.0641 11 H -1.8663 -1.9362 2.0878 H 1 UNK 0.1502 12 H1 -1.7599 0.0563 3.2287 H 1 UNK 0.0670 13 H2 -0.1454 0.0719 2.5260 H 1 UNK 0.0670 14 H3 -1.9553 1.9790 1.9872 H 1 UNK 0.1502 15 H4 0.4257 0.0044 -0.2045 H 1 UNK 0.0489 16 H5 -0.4729 0.8087 -2.3791 H 1 UNK 0.0274 17 H6 -0.5148 -0.9496 -2.3212 H 1 UNK 0.0274 18 H7 -2.8342 0.8704 -1.7867 H 1 UNK 0.0230 19 H8 -2.8677 -0.8752 -1.7175 H 1 UNK 0.0230 20 H9 -2.5841 -0.0665 -3.2402 H 1 UNK 0.0230 @BOND 1 10 9 1 2 9 8 1 3 7 6 2 4 8 6 1 5 8 2 1 6 1 2 2 7 6 5 am 8 2 3 am 9 5 4 1 10 3 4 1 11 3 11 1 12 4 12 1 13 4 13 1 14 5 14 1 15 8 15 1 16 9 16 1 17 9 17 1 18 10 18 1 19 10 19 1 20 10 20 1 @MOLECULE FDBF01804 24 25 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.9080 0.0010 -0.2340 C.ar 1 UNK -0.0268 2 C1 1.6010 -1.2020 -0.1750 C.ar 1 UNK -0.0574 3 C2 2.9870 -1.1910 -0.0240 C.ar 1 UNK -0.0615 4 C3 3.6700 0.0220 0.0650 C.ar 1 UNK -0.0617 5 C4 2.9650 1.2250 0.0040 C.ar 1 UNK -0.0615 6 C5 1.5790 1.2140 -0.1460 C.ar 1 UNK -0.0574 7 O -1.4740 -2.3130 -0.3840 O.2 1 UNK -0.2746 8 C6 -1.2430 -1.2810 0.2450 C.2 1 UNK 0.2305 9 N -1.4860 -1.1690 1.6020 N.am 1 UNK -0.2989 10 C7 -1.1950 0.0450 2.3200 C.3 1 UNK 0.0779 11 N1 -1.5350 1.2080 1.5420 N.am 1 UNK -0.2989 12 C8 -1.2840 1.2660 0.1820 C.2 1 UNK 0.2305 13 O1 -1.5350 2.2630 -0.4940 O.2 1 UNK -0.2746 14 C9 -0.6260 -0.0120 -0.4010 C.3 1 UNK 0.1365 15 H 1.0930 -2.0978 -0.2425 H 1 UNK 0.0621 16 H1 3.5079 -2.0807 0.0219 H 1 UNK 0.0618 17 H2 4.6960 0.0299 0.1759 H 1 UNK 0.0618 18 H3 3.4697 2.1227 0.0699 H 1 UNK 0.0618 19 H4 1.0547 2.1017 -0.1914 H 1 UNK 0.0621 20 H5 -1.8663 -1.9362 2.0878 H 1 UNK 0.1502 21 H6 -1.7599 0.0563 3.2287 H 1 UNK 0.0670 22 H7 -0.1454 0.0719 2.5260 H 1 UNK 0.0670 23 H8 -1.9553 1.9790 1.9872 H 1 UNK 0.1502 24 H9 -0.8271 -0.0290 -1.4518 H 1 UNK 0.0539 @BOND 1 13 12 2 2 14 1 1 3 14 12 1 4 14 8 1 5 7 8 2 6 1 2 ar 7 1 6 ar 8 2 3 ar 9 6 5 ar 10 3 4 ar 11 5 4 ar 12 12 11 am 13 8 9 am 14 11 10 1 15 9 10 1 16 2 15 1 17 3 16 1 18 4 17 1 19 5 18 1 20 6 19 1 21 9 20 1 22 10 21 1 23 10 22 1 24 11 23 1 25 14 24 1 @MOLECULE FDBF01805 14 14 0 0 0 SMALL GASTEIGER @ATOM 1 O -1.4740 -2.3130 -0.3840 O.2 1 UNK -0.2753 2 C -1.2430 -1.2810 0.2450 C.2 1 UNK 0.2230 3 N -1.4860 -1.1690 1.6020 N.am 1 UNK -0.2994 4 C1 -1.1950 0.0450 2.3200 C.3 1 UNK 0.0779 5 N1 -1.5350 1.2080 1.5420 N.am 1 UNK -0.2994 6 C2 -1.2840 1.2660 0.1820 C.2 1 UNK 0.2230 7 O1 -1.5350 2.2630 -0.4940 O.2 1 UNK -0.2753 8 C3 -0.6260 -0.0120 -0.4010 C.3 1 UNK 0.1004 9 H -1.8663 -1.9362 2.0878 H 1 UNK 0.1502 10 H1 -0.1502 0.0724 2.5492 H 1 UNK 0.0670 11 H2 -1.7798 0.0556 3.2160 H 1 UNK 0.0670 12 H3 -1.9553 1.9790 1.9872 H 1 UNK 0.1502 13 H4 -0.7874 -0.0407 -1.4584 H 1 UNK 0.0453 14 H5 0.4227 0.0102 -0.1896 H 1 UNK 0.0453 @BOND 1 1 2 2 2 2 3 am 3 2 8 1 4 3 4 1 5 4 5 1 6 5 6 am 7 6 7 2 8 6 8 1 9 3 9 1 10 4 10 1 11 4 11 1 12 5 12 1 13 8 13 1 14 8 14 1 @MOLECULE FDBF01806 16 16 0 0 0 SMALL GASTEIGER @ATOM 1 N 14.7010 -10.7790 0.1310 N.pl3 1 UNK -0.2830 2 N1 13.5360 -10.2210 -0.2500 N.3 1 UNK -0.2565 3 C 18.1320 -8.4570 0.2710 C.ar 1 UNK -0.0616 4 C1 18.1810 -9.8080 0.6230 C.ar 1 UNK -0.0600 5 C2 17.0230 -10.5870 0.5720 C.ar 1 UNK -0.0397 6 C3 15.8100 -10.0160 0.1770 C.ar 1 UNK 0.0410 7 C4 15.7600 -8.6610 -0.1650 C.ar 1 UNK -0.0397 8 C5 16.9190 -7.8810 -0.1140 C.ar 1 UNK -0.0600 9 H 14.7415 -11.7325 0.3728 H 1 UNK 0.1660 10 H1 13.6845 -9.2340 -0.4604 H 1 UNK 0.1404 11 H2 12.8543 -10.3092 0.5036 H 1 UNK 0.1404 12 H3 18.9908 -7.8852 0.2954 H 1 UNK 0.0618 13 H4 19.0739 -10.2309 0.9211 H 1 UNK 0.0618 14 H5 17.0630 -11.5863 0.8265 H 1 UNK 0.0636 15 H6 14.8656 -8.2359 -0.4556 H 1 UNK 0.0636 16 H7 16.8785 -6.8798 -0.3608 H 1 UNK 0.0618 @BOND 1 2 1 1 2 7 8 ar 3 7 6 ar 4 8 3 ar 5 1 6 1 6 6 5 ar 7 3 4 ar 8 5 4 ar 9 1 9 1 10 2 10 1 11 2 11 1 12 3 12 1 13 4 13 1 14 5 14 1 15 7 15 1 16 8 16 1 @MOLECULE FDBF01807 26 27 0 0 0 SMALL GASTEIGER @ATOM 1 S 19.5920 -7.4620 0.3610 S.O2 1 UNK 0.0735 2 O 19.8550 -7.1510 1.7530 O.2 1 UNK -0.1499 3 O1 19.4890 -6.3920 -0.6130 O.2 1 UNK -0.1499 4 C 18.1320 -8.4570 0.2710 C.ar 1 UNK 0.1085 5 C1 18.1810 -9.8080 0.6230 C.ar 1 UNK -0.0351 6 C2 17.0230 -10.5870 0.5720 C.ar 1 UNK -0.0599 7 C3 15.8100 -10.0160 0.1770 C.ar 1 UNK -0.0616 8 C4 15.7600 -8.6610 -0.1650 C.ar 1 UNK -0.0599 9 C5 16.9190 -7.8810 -0.1140 C.ar 1 UNK -0.0351 10 C6 21.9930 -8.1950 -0.2440 C.ar 1 UNK 0.1377 11 C7 22.4460 -6.9180 0.1010 C.ar 1 UNK -0.0204 12 C8 23.8060 -6.6210 -0.0100 C.ar 1 UNK -0.0570 13 C9 24.6860 -7.6060 -0.4630 C.ar 1 UNK -0.0435 14 C10 24.1820 -8.8660 -0.7940 C.ar 1 UNK 0.0297 15 N 22.8630 -9.1300 -0.6790 N.ar 1 UNK -0.2390 16 N1 20.6830 -8.5170 -0.1480 N.pl3 1 UNK -0.1995 17 H 19.0739 -10.2309 0.9211 H 1 UNK 0.0637 18 H1 17.0630 -11.5863 0.8265 H 1 UNK 0.0618 19 H2 14.9546 -10.5921 0.1379 H 1 UNK 0.0618 20 H3 14.8656 -8.2359 -0.4556 H 1 UNK 0.0618 21 H4 16.8785 -6.8798 -0.3608 H 1 UNK 0.0637 22 H5 21.7818 -6.2020 0.4344 H 1 UNK 0.0652 23 H6 24.1570 -5.6833 0.2402 H 1 UNK 0.0619 24 H7 25.6945 -7.4059 -0.5520 H 1 UNK 0.0633 25 H8 24.8235 -9.6015 -1.1294 H 1 UNK 0.0830 26 H9 20.3928 -9.4240 -0.3977 H 1 UNK 0.1752 @BOND 1 14 15 ar 2 14 13 ar 3 15 10 ar 4 3 1 2 5 13 12 ar 6 10 16 1 7 10 11 ar 8 8 9 ar 9 8 7 ar 10 16 1 1 11 9 4 ar 12 12 11 ar 13 7 6 ar 14 4 1 1 15 4 5 ar 16 1 2 2 17 6 5 ar 18 5 17 1 19 6 18 1 20 7 19 1 21 8 20 1 22 9 21 1 23 11 22 1 24 12 23 1 25 13 24 1 26 14 25 1 27 16 26 1 @MOLECULE FDBF01808 15 15 0 0 0 SMALL GASTEIGER @ATOM 1 C 12.4280 -10.9850 -0.2990 C.ar 1 UNK -0.0609 2 C1 12.4790 -12.3410 0.0400 C.ar 1 UNK -0.0494 3 C2 11.3290 -13.1350 -0.0110 C.ar 1 UNK 0.0387 4 C3 10.1160 -12.5600 -0.4060 C.ar 1 UNK 0.1257 5 C4 10.0610 -11.2050 -0.7440 C.ar 1 UNK -0.0195 6 C5 11.2140 -10.4180 -0.6920 C.ar 1 UNK -0.0583 7 O 8.9570 -13.3260 -0.4650 O.3 1 UNK -0.5061 8 C6 11.4380 -14.5970 0.3650 C.2 1 UNK 0.0752 9 O1 12.5640 -15.0460 0.7110 O.co2 1 UNK -0.5445 10 O2 10.4140 -15.3300 0.3270 O.co2 1 UNK -0.5445 11 H 13.2822 -10.4072 -0.2589 H 1 UNK 0.0618 12 H1 13.3758 -12.7605 0.3312 H 1 UNK 0.0625 13 H2 9.1644 -10.7839 -1.0334 H 1 UNK 0.0654 14 H3 11.1686 -9.4182 -0.9439 H 1 UNK 0.0619 15 H4 8.9844 -14.2352 -0.2402 H 1 UNK 0.2922 @BOND 1 1 2 ar 2 1 6 ar 3 2 3 ar 4 3 4 ar 5 3 8 1 6 4 5 ar 7 4 7 1 8 5 6 ar 9 8 9 ar 10 8 10 ar 11 1 11 1 12 2 12 1 13 5 13 1 14 6 14 1 15 7 15 1 @MOLECULE FDBF01809 20 21 0 0 0 SMALL GASTEIGER @ATOM 1 N 2.7290 -0.6700 0.4890 N.ar 1 UNK -0.3327 2 C 3.1640 0.5660 0.0810 C.ar 1 UNK 0.0773 3 C1 3.9100 0.3080 -1.0650 C.ar 1 UNK 0.0896 4 N1 3.9290 -1.0390 -1.3450 N.ar 1 UNK -0.2357 5 C2 3.2120 -1.5950 -0.3950 C.ar 1 UNK 0.0968 6 C3 4.5100 1.3810 -1.7470 C.ar 1 UNK -0.0342 7 C4 4.3330 2.6750 -1.2430 C.ar 1 UNK -0.0590 8 C5 3.5780 2.9020 -0.0900 C.ar 1 UNK -0.0508 9 C6 2.9740 1.8460 0.6010 C.ar 1 UNK 0.0229 10 O 0.8800 2.3340 1.5280 O.co2 1 UNK -0.5446 11 C7 2.1960 2.1060 1.7980 C.2 1 UNK 0.0737 12 O1 2.6380 2.1290 2.9530 O.co2 1 UNK -0.5446 13 C8 1.9090 -0.9650 1.6430 C.3 1 UNK 0.0133 14 H 3.0343 -2.6091 -0.3242 H 1 UNK 0.1029 15 H1 5.0682 1.2185 -2.5997 H 1 UNK 0.0639 16 H2 4.7672 3.4739 -1.7311 H 1 UNK 0.0618 17 H3 3.4636 3.8666 0.2587 H 1 UNK 0.0625 18 H4 1.7366 -2.0196 1.6979 H 1 UNK 0.0456 19 H5 0.9727 -0.4546 1.5551 H 1 UNK 0.0456 20 H6 2.4110 -0.6390 2.5300 H 1 UNK 0.0456 @BOND 1 6 7 ar 2 6 3 ar 3 4 3 ar 4 4 5 ar 5 7 8 ar 6 3 2 ar 7 5 1 ar 8 8 9 ar 9 2 1 ar 10 2 9 ar 11 1 13 1 12 9 11 1 13 10 11 ar 14 11 12 ar 15 5 14 1 16 6 15 1 17 7 16 1 18 8 17 1 19 13 18 1 20 13 19 1 21 13 20 1 @MOLECULE FDBF01810 30 32 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.4450 -0.9290 1.2980 C.ar 1 UNK -0.0277 2 C1 -0.0010 -1.5500 0.1390 C.ar 1 UNK -0.0569 3 C2 -1.3590 -1.5170 -0.1800 C.ar 1 UNK -0.0614 4 C3 -2.2570 -0.8640 0.6640 C.ar 1 UNK -0.0617 5 C4 -1.7990 -0.2440 1.8260 C.ar 1 UNK -0.0614 6 C5 -0.4420 -0.2770 2.1450 C.ar 1 UNK -0.0569 7 N 2.7290 -0.6700 0.4890 N.ar 1 UNK -0.3252 8 C6 3.1640 0.5660 0.0810 C.ar 1 UNK 0.0778 9 C7 3.9100 0.3080 -1.0650 C.ar 1 UNK 0.0896 10 N1 3.9290 -1.0390 -1.3450 N.ar 1 UNK -0.2357 11 C8 3.2120 -1.5950 -0.3950 C.ar 1 UNK 0.0974 12 C9 4.5100 1.3810 -1.7470 C.ar 1 UNK -0.0342 13 C10 4.3330 2.6750 -1.2430 C.ar 1 UNK -0.0590 14 C11 3.5780 2.9020 -0.0900 C.ar 1 UNK -0.0508 15 C12 2.9740 1.8460 0.6010 C.ar 1 UNK 0.0229 16 O 0.8800 2.3340 1.5280 O.co2 1 UNK -0.5446 17 C13 2.1960 2.1060 1.7980 C.2 1 UNK 0.0737 18 O1 2.6380 2.1290 2.9530 O.co2 1 UNK -0.5446 19 C14 1.9090 -0.9650 1.6430 C.3 1 UNK 0.0497 20 H 0.6671 -2.0325 -0.4821 H 1 UNK 0.0621 21 H1 -1.6987 -1.9755 -1.0399 H 1 UNK 0.0618 22 H2 -3.2614 -0.8396 0.4283 H 1 UNK 0.0618 23 H3 -2.4642 0.2392 2.4497 H 1 UNK 0.0618 24 H4 -0.0991 0.1799 3.0045 H 1 UNK 0.0621 25 H5 3.0343 -2.6091 -0.3242 H 1 UNK 0.1029 26 H6 5.0682 1.2185 -2.5997 H 1 UNK 0.0639 27 H7 4.7672 3.4739 -1.7311 H 1 UNK 0.0618 28 H8 3.4636 3.8666 0.2587 H 1 UNK 0.0625 29 H9 2.1054 -0.2395 2.4046 H 1 UNK 0.0542 30 H10 2.1507 -1.9493 1.9859 H 1 UNK 0.0542 @BOND 1 12 13 ar 2 12 9 ar 3 10 9 ar 4 10 11 ar 5 13 14 ar 6 9 8 ar 7 11 7 ar 8 3 2 ar 9 3 4 ar 10 14 15 ar 11 8 7 ar 12 8 15 ar 13 2 1 ar 14 7 19 1 15 15 17 1 16 4 5 ar 17 1 19 1 18 1 6 ar 19 16 17 ar 20 17 18 ar 21 5 6 ar 22 2 20 1 23 3 21 1 24 4 22 1 25 5 23 1 26 6 24 1 27 11 25 1 28 12 26 1 29 13 27 1 30 14 28 1 31 19 29 1 32 19 30 1 @MOLECULE FDBF01813 19 19 0 0 0 SMALL GASTEIGER @ATOM 1 O 9.3920 1.7060 0.6400 O.3 1 UNK -0.3742 2 C 8.2050 2.1590 -0.0240 C.3 1 UNK 0.0902 3 C1 7.9890 3.6680 0.2240 C.3 1 UNK -0.0004 4 N 7.7980 3.9180 1.6600 N.4 1 UNK 0.2224 5 C2 9.2160 4.4490 -0.2860 C.3 1 UNK -0.0056 6 C3 10.4920 3.8700 0.3530 C.3 1 UNK -0.0243 7 C4 10.5510 2.3500 0.0940 C.3 1 UNK 0.0481 8 H 7.3627 1.6163 0.3513 H 1 UNK 0.0616 9 H1 8.3119 1.9929 -1.0756 H 1 UNK 0.0616 10 H2 7.1158 3.9933 -0.3018 H 1 UNK 0.0873 11 H3 8.6254 3.6113 2.1715 H 1 UNK 0.1998 12 H4 6.9832 3.4006 1.9898 H 1 UNK 0.1998 13 H5 7.6528 4.9156 1.8151 H 1 UNK 0.1998 14 H6 9.1191 5.4805 -0.0185 H 1 UNK 0.0321 15 H7 9.2781 4.3620 -1.3507 H 1 UNK 0.0321 16 H8 10.4774 4.0521 1.4073 H 1 UNK 0.0289 17 H9 11.3518 4.3394 -0.0775 H 1 UNK 0.0289 18 H10 10.5891 2.1730 -0.9606 H 1 UNK 0.0560 19 H11 11.4249 1.9507 0.5649 H 1 UNK 0.0560 @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 6 7 1 8 2 8 1 9 2 9 1 10 3 10 1 11 4 11 1 12 4 12 1 13 4 13 1 14 5 14 1 15 5 15 1 16 6 16 1 17 6 17 1 18 7 18 1 19 7 19 1 @MOLECULE FDBF01814 13 13 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 -0.0498 3 N 7.4220 -1.7740 0.0450 N.ar 1 UNK -0.2467 4 C2 7.4330 -0.4250 0.0200 C.ar 1 UNK 0.1131 5 C3 8.6420 0.2750 0.0040 C.ar 1 UNK -0.0278 6 C4 9.8420 -0.4400 0.0160 C.ar 1 UNK -0.0577 7 C5 9.8080 -1.8360 0.0420 C.ar 1 UNK -0.0435 8 C6 8.5700 -2.4840 0.0570 C.ar 1 UNK 0.0290 9 H 4.2898 1.4028 -0.0084 H 1 UNK 0.1232 10 H1 8.6484 1.3068 -0.0164 H 1 UNK 0.0645 11 H2 10.7454 0.0588 0.0057 H 1 UNK 0.0619 12 H3 10.6843 -2.3810 0.0500 H 1 UNK 0.0633 13 H4 8.5330 -3.5151 0.0774 H 1 UNK 0.0830 @BOND 1 1 2 3 2 5 6 ar 3 5 4 ar 4 2 4 1 5 6 7 ar 6 4 3 ar 7 7 8 ar 8 3 8 ar 9 1 9 1 10 5 10 1 11 6 11 1 12 7 12 1 13 8 13 1 @MOLECULE FDBF01815 20 20 0 0 0 SMALL GASTEIGER @ATOM 1 O 12.2590 -1.9720 0.0410 O.3 1 UNK -0.4614 2 C 11.0930 -2.6300 0.0550 C.2 1 UNK 0.3407 3 O1 11.0340 -3.8510 0.0780 O.2 1 UNK -0.2449 4 C1 13.3890 -2.8550 0.0560 C.3 1 UNK 0.0900 5 C2 14.6870 -2.0250 0.0390 C.3 1 UNK -0.0306 6 N 7.4220 -1.7740 0.0450 N.ar 1 UNK -0.2624 7 C3 7.4330 -0.4250 0.0200 C.ar 1 UNK 0.0276 8 C4 8.6420 0.2750 0.0040 C.ar 1 UNK -0.0428 9 C5 9.8420 -0.4400 0.0160 C.ar 1 UNK -0.0449 10 C6 9.8080 -1.8360 0.0420 C.ar 1 UNK 0.0770 11 C7 8.5700 -2.4840 0.0570 C.ar 1 UNK 0.0415 12 H 13.3609 -3.4558 0.9410 H 1 UNK 0.0695 13 H1 13.3588 -3.4890 -0.8054 H 1 UNK 0.0695 14 H2 14.7165 -1.3913 0.9007 H 1 UNK 0.0262 15 H3 14.7149 -1.4247 -0.8463 H 1 UNK 0.0262 16 H4 15.5310 -2.6826 0.0508 H 1 UNK 0.0262 17 H5 6.5410 0.0940 0.0126 H 1 UNK 0.0829 18 H6 8.6484 1.3068 -0.0164 H 1 UNK 0.0633 19 H7 10.7454 0.0588 0.0057 H 1 UNK 0.0627 20 H8 8.5330 -3.5151 0.0774 H 1 UNK 0.0838 @BOND 1 8 9 ar 2 8 7 ar 3 9 10 ar 4 7 6 ar 5 5 4 1 6 1 2 1 7 1 4 1 8 10 2 1 9 10 11 ar 10 6 11 ar 11 2 3 2 12 4 12 1 13 4 13 1 14 5 14 1 15 5 15 1 16 5 16 1 17 7 17 1 18 8 18 1 19 9 19 1 20 11 20 1 @MOLECULE FDBF01817 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 O -5.0470 0.6060 1.6600 O.2 1 UNK -0.2434 2 C -5.4020 0.5310 0.4950 C.2 1 UNK 0.3613 3 N -4.6300 0.6050 -0.6540 N.am 1 UNK -0.1968 4 N1 -5.4300 0.4730 -1.7550 N.3 1 UNK -0.0433 5 N2 -6.6330 0.3250 -1.3780 N.3 1 UNK -0.0456 6 N3 -6.6800 0.3520 -0.0120 N.am 1 UNK -0.2071 7 C1 -3.2040 0.7910 -0.6830 C.3 1 UNK 0.0371 8 H -7.4970 0.2586 0.5293 H 1 UNK 0.1954 9 H1 -2.8675 0.8111 -1.6985 H 1 UNK 0.0475 10 H2 -2.7285 -0.0159 -0.1656 H 1 UNK 0.0475 11 H3 -2.9552 1.7161 -0.2064 H 1 UNK 0.0475 @BOND 1 4 5 1 2 4 3 1 3 5 6 1 4 7 3 1 5 3 2 am 6 6 2 am 7 2 1 2 8 6 8 1 9 7 9 1 10 7 10 1 11 7 11 1 @MOLECULE FDBF01818 14 14 0 0 0 SMALL GASTEIGER @ATOM 1 C -7.9180 0.2070 0.7070 C.3 1 UNK 0.0456 2 C1 -8.2120 -1.2460 1.0180 C.3 1 UNK -0.0453 3 O -5.0470 0.6060 1.6600 O.2 1 UNK -0.2434 4 C2 -5.4020 0.5310 0.4950 C.2 1 UNK 0.3615 5 N -4.6300 0.6050 -0.6540 N.am 1 UNK -0.2071 6 N1 -5.4300 0.4730 -1.7550 N.3 1 UNK -0.0456 7 N2 -6.6330 0.3250 -1.3780 N.3 1 UNK -0.0430 8 N3 -6.6800 0.3520 -0.0120 N.am 1 UNK -0.1940 9 H -8.7142 0.6033 0.1120 H 1 UNK 0.0508 10 H1 -7.8333 0.7380 1.6321 H 1 UNK 0.0508 11 H2 -8.3006 -1.7955 0.1042 H 1 UNK 0.0247 12 H3 -9.1284 -1.3151 1.5660 H 1 UNK 0.0247 13 H4 -7.4147 -1.6538 1.6036 H 1 UNK 0.0247 14 H5 -3.6541 0.7331 -0.6742 H 1 UNK 0.1954 @BOND 1 6 7 1 2 6 5 1 3 7 8 1 4 5 4 am 5 8 4 am 6 8 1 1 7 4 3 2 8 1 2 1 9 1 9 1 10 1 10 1 11 2 11 1 12 2 12 1 13 2 13 1 14 5 14 1 @MOLECULE FDBF01819 17 17 0 0 0 SMALL GASTEIGER @ATOM 1 C -7.9180 0.2070 0.7070 C.3 1 UNK 0.0456 2 C1 -8.2120 -1.2460 1.0180 C.3 1 UNK -0.0453 3 O -5.0470 0.6060 1.6600 O.2 1 UNK -0.2432 4 C2 -5.4020 0.5310 0.4950 C.2 1 UNK 0.3638 5 N -4.6300 0.6050 -0.6540 N.am 1 UNK -0.1966 6 N1 -5.4300 0.4730 -1.7550 N.3 1 UNK -0.0431 7 N2 -6.6330 0.3250 -1.3780 N.3 1 UNK -0.0428 8 N3 -6.6800 0.3520 -0.0120 N.am 1 UNK -0.1938 9 C3 -3.2040 0.7910 -0.6830 C.3 1 UNK 0.0371 10 H -8.7142 0.6033 0.1120 H 1 UNK 0.0508 11 H1 -7.8333 0.7380 1.6321 H 1 UNK 0.0508 12 H2 -8.3006 -1.7955 0.1042 H 1 UNK 0.0247 13 H3 -9.1284 -1.3151 1.5660 H 1 UNK 0.0247 14 H4 -7.4147 -1.6538 1.6036 H 1 UNK 0.0247 15 H5 -2.8675 0.8111 -1.6985 H 1 UNK 0.0475 16 H6 -2.7285 -0.0159 -0.1656 H 1 UNK 0.0475 17 H7 -2.9552 1.7161 -0.2064 H 1 UNK 0.0475 @BOND 1 6 7 1 2 6 5 1 3 7 8 1 4 9 5 1 5 5 4 am 6 8 4 am 7 8 1 1 8 4 3 2 9 1 2 1 10 1 10 1 11 1 11 1 12 2 12 1 13 2 13 1 14 2 14 1 15 9 15 1 16 9 16 1 17 9 17 1 @MOLECULE FDBF01820 20 20 0 0 0 SMALL GASTEIGER @ATOM 1 C -7.9180 0.2070 0.7070 C.3 1 UNK 0.0456 2 C1 -8.2120 -1.2460 1.0180 C.3 1 UNK -0.0453 3 O -5.0470 0.6060 1.6600 O.2 1 UNK -0.2432 4 C2 -5.4020 0.5310 0.4950 C.2 1 UNK 0.3641 5 N -4.6300 0.6050 -0.6540 N.am 1 UNK -0.1938 6 N1 -5.4300 0.4730 -1.7550 N.3 1 UNK -0.0428 7 N2 -6.6330 0.3250 -1.3780 N.3 1 UNK -0.0428 8 N3 -6.6800 0.3520 -0.0120 N.am 1 UNK -0.1938 9 C3 -2.4740 -0.5430 -0.6600 C.3 1 UNK -0.0453 10 C4 -3.2040 0.7910 -0.6830 C.3 1 UNK 0.0456 11 H -8.7142 0.6033 0.1120 H 1 UNK 0.0508 12 H1 -7.8333 0.7380 1.6321 H 1 UNK 0.0508 13 H2 -8.3006 -1.7955 0.1042 H 1 UNK 0.0247 14 H3 -9.1284 -1.3151 1.5660 H 1 UNK 0.0247 15 H4 -7.4147 -1.6538 1.6036 H 1 UNK 0.0247 16 H5 -1.4180 -0.3721 -0.6824 H 1 UNK 0.0247 17 H6 -2.7600 -1.1208 -1.5140 H 1 UNK 0.0247 18 H7 -2.7305 -1.0746 0.2325 H 1 UNK 0.0247 19 H8 -2.9390 1.3184 -1.5755 H 1 UNK 0.0508 20 H9 -2.9177 1.3486 0.1842 H 1 UNK 0.0508 @BOND 1 6 7 1 2 6 5 1 3 7 8 1 4 10 9 1 5 10 5 1 6 5 4 am 7 8 4 am 8 8 1 1 9 4 3 2 10 1 2 1 11 1 11 1 12 1 12 1 13 2 13 1 14 2 14 1 15 2 15 1 16 9 16 1 17 9 17 1 18 9 18 1 19 10 19 1 20 10 20 1 @MOLECULE FDBF01821 24 24 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.7170 -0.6330 0.0720 C.3 1 UNK 0.0564 2 C1 -2.8560 -1.3110 -0.7110 C.3 1 UNK -0.0401 3 C2 -2.7310 -2.8350 -0.7450 C.3 1 UNK -0.0523 4 C3 -2.5930 -3.4210 0.6560 C.3 1 UNK -0.0530 5 C4 -1.4290 -2.7920 1.4130 C.3 1 UNK -0.0523 6 C5 -1.5440 -1.2680 1.4640 C.3 1 UNK -0.0401 7 O 0.5780 -0.1420 -0.0060 O.3 1 UNK -0.4677 8 C6 -0.4270 -0.7440 -0.7040 C.2 1 UNK 0.3099 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 0.0817 11 H -1.9698 0.3983 0.2041 H 1 UNK 0.0413 12 H1 -3.7868 -1.0551 -0.2495 H 1 UNK 0.0273 13 H2 -2.8028 -0.9622 -1.7211 H 1 UNK 0.0273 14 H3 -1.8669 -3.0993 -1.3181 H 1 UNK 0.0265 15 H4 -3.6206 -3.2328 -1.1868 H 1 UNK 0.0265 16 H5 -2.4273 -4.4751 0.5771 H 1 UNK 0.0265 17 H6 -3.4940 -3.2162 1.1956 H 1 UNK 0.0265 18 H7 -0.5147 -3.0544 0.9231 H 1 UNK 0.0265 19 H8 -1.4461 -3.1612 2.4171 H 1 UNK 0.0265 20 H9 -2.3908 -1.0095 2.0648 H 1 UNK 0.0273 21 H10 -0.6321 -0.8910 1.8777 H 1 UNK 0.0273 22 H11 2.5775 0.3210 -0.0045 H 1 UNK 0.0661 23 H12 1.8152 0.3211 -1.5767 H 1 UNK 0.0661 24 H13 2.1649 -1.1918 -0.7755 H 1 UNK 0.0661 @BOND 1 9 8 2 2 3 2 1 3 3 4 1 4 2 1 1 5 8 7 1 6 8 1 1 7 10 7 1 8 1 6 1 9 4 5 1 10 5 6 1 11 1 11 1 12 2 12 1 13 2 13 1 14 3 14 1 15 3 15 1 16 4 16 1 17 4 17 1 18 5 18 1 19 5 19 1 20 6 20 1 21 6 21 1 22 10 22 1 23 10 23 1 24 10 24 1 @MOLECULE FDBF01822 27 27 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.7170 -0.6330 0.0720 C.3 1 UNK 0.0565 2 C1 -2.8560 -1.3110 -0.7110 C.3 1 UNK -0.0401 3 C2 -2.7310 -2.8350 -0.7450 C.3 1 UNK -0.0523 4 C3 -2.5930 -3.4210 0.6560 C.3 1 UNK -0.0530 5 C4 -1.4290 -2.7920 1.4130 C.3 1 UNK -0.0523 6 C5 -1.5440 -1.2680 1.4640 C.3 1 UNK -0.0401 7 O 0.5780 -0.1420 -0.0060 O.3 1 UNK -0.4647 8 C6 -0.4270 -0.7440 -0.7040 C.2 1 UNK 0.3102 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 0.0897 11 C8 2.8640 0.5330 0.2710 C.3 1 UNK -0.0306 12 H -1.9698 0.3983 0.2041 H 1 UNK 0.0413 13 H1 -3.7868 -1.0551 -0.2495 H 1 UNK 0.0273 14 H2 -2.8028 -0.9622 -1.7211 H 1 UNK 0.0273 15 H3 -1.8669 -3.0993 -1.3181 H 1 UNK 0.0265 16 H4 -3.6206 -3.2328 -1.1868 H 1 UNK 0.0265 17 H5 -2.4273 -4.4751 0.5771 H 1 UNK 0.0265 18 H6 -3.4940 -3.2162 1.1956 H 1 UNK 0.0265 19 H7 -0.5147 -3.0544 0.9231 H 1 UNK 0.0265 20 H8 -1.4461 -3.1612 2.4171 H 1 UNK 0.0265 21 H9 -2.3908 -1.0095 2.0648 H 1 UNK 0.0273 22 H10 -0.6321 -0.8910 1.8777 H 1 UNK 0.0273 23 H11 1.8188 0.3222 -1.5764 H 1 UNK 0.0694 24 H12 2.1689 -1.1894 -0.7836 H 1 UNK 0.0694 25 H13 2.5541 1.5462 0.4203 H 1 UNK 0.0262 26 H14 3.8304 0.5196 -0.1882 H 1 UNK 0.0262 27 H15 2.9107 0.0315 1.2151 H 1 UNK 0.0262 @BOND 1 9 8 2 2 3 2 1 3 3 4 1 4 2 1 1 5 8 7 1 6 8 1 1 7 10 7 1 8 10 11 1 9 1 6 1 10 4 5 1 11 5 6 1 12 1 12 1 13 2 13 1 14 2 14 1 15 3 15 1 16 3 16 1 17 4 17 1 18 4 18 1 19 5 19 1 20 5 20 1 21 6 21 1 22 6 22 1 23 10 23 1 24 10 24 1 25 11 25 1 26 11 26 1 27 11 27 1 @MOLECULE FDBF01823 15 15 0 0 0 SMALL GASTEIGER @ATOM 1 N 1.1790 1.2360 0.0300 N.pl3 1 UNK -0.3415 2 N1 -0.5080 -0.4100 -0.2510 N.ar 1 UNK -0.1343 3 N2 -1.8170 -0.7790 -0.2610 N.ar 1 UNK -0.1559 4 C -2.7630 0.1470 0.0040 C.ar 1 UNK 0.0503 5 C1 -2.4660 1.4640 0.2880 C.ar 1 UNK -0.0357 6 C2 -1.1340 1.8390 0.2980 C.ar 1 UNK -0.0077 7 C3 -0.1530 0.8820 0.0240 C.ar 1 UNK 0.1416 8 C4 -0.7680 3.2530 0.6010 C.3 1 UNK -0.0364 9 H 1.8687 0.5606 -0.1632 H 1 UNK 0.1438 10 H1 1.4407 2.1643 0.2275 H 1 UNK 0.1438 11 H2 -3.7532 -0.1435 -0.0063 H 1 UNK 0.0848 12 H3 -3.2132 2.1476 0.4866 H 1 UNK 0.0637 13 H4 0.2959 3.3615 0.5652 H 1 UNK 0.0279 14 H5 -1.1202 3.5111 1.5778 H 1 UNK 0.0279 15 H6 -1.2171 3.9006 -0.1227 H 1 UNK 0.0279 @BOND 1 3 2 ar 2 3 4 ar 3 2 7 ar 4 4 5 ar 5 7 1 1 6 7 6 ar 7 5 6 ar 8 6 8 1 9 1 9 1 10 1 10 1 11 4 11 1 12 5 12 1 13 8 13 1 14 8 14 1 15 8 15 1 @MOLECULE FDBF01824 23 24 0 0 0 SMALL GASTEIGER @ATOM 1 C -4.1230 -0.3320 -0.0280 C.ar 1 UNK 0.0021 2 C1 -5.1620 0.5280 -0.3930 C.ar 1 UNK -0.0525 3 C2 -6.4780 0.0650 -0.4250 C.ar 1 UNK -0.0611 4 C3 -6.7590 -1.2600 -0.0910 C.ar 1 UNK -0.0617 5 C4 -5.7240 -2.1210 0.2740 C.ar 1 UNK -0.0611 6 C5 -4.4090 -1.6580 0.3050 C.ar 1 UNK -0.0525 7 N -0.5080 -0.4100 -0.2510 N.ar 1 UNK -0.1569 8 N1 -1.8170 -0.7790 -0.2610 N.ar 1 UNK -0.1493 9 C6 -2.7630 0.1470 0.0040 C.ar 1 UNK 0.0936 10 C7 -2.4660 1.4640 0.2880 C.ar 1 UNK -0.0296 11 C8 -1.1340 1.8390 0.2980 C.ar 1 UNK -0.0286 12 C9 -0.1530 0.8820 0.0240 C.ar 1 UNK 0.0529 13 C10 -0.7680 3.2530 0.6010 C.3 1 UNK -0.0382 14 H -4.9555 1.5086 -0.6397 H 1 UNK 0.0624 15 H1 -7.2431 0.7025 -0.6956 H 1 UNK 0.0618 16 H2 -7.7321 -1.6030 -0.1139 H 1 UNK 0.0618 17 H3 -5.9316 -3.1012 0.5212 H 1 UNK 0.0618 18 H4 -3.6448 -2.2970 0.5748 H 1 UNK 0.0624 19 H5 -3.2132 2.1476 0.4866 H 1 UNK 0.0643 20 H6 0.8432 1.1512 0.0292 H 1 UNK 0.0851 21 H7 0.2959 3.3615 0.5652 H 1 UNK 0.0278 22 H8 -1.1202 3.5111 1.5778 H 1 UNK 0.0278 23 H9 -1.2171 3.9006 -0.1227 H 1 UNK 0.0278 @BOND 1 3 2 ar 2 3 4 ar 3 2 1 ar 4 8 7 ar 5 8 9 ar 6 7 12 ar 7 4 5 ar 8 1 9 1 9 1 6 ar 10 9 10 ar 11 12 11 ar 12 5 6 ar 13 10 11 ar 14 11 13 1 15 2 14 1 16 3 15 1 17 4 16 1 18 5 17 1 19 6 18 1 20 10 19 1 21 12 20 1 22 13 21 1 23 13 22 1 24 13 23 1 @MOLECULE FDBF01825 18 18 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.2580 0.2950 -0.2460 C.3 1 UNK -0.0010 2 N 1.1790 1.2360 0.0300 N.pl3 1 UNK -0.3305 3 N1 -0.5080 -0.4100 -0.2510 N.ar 1 UNK -0.1341 4 N2 -1.8170 -0.7790 -0.2610 N.ar 1 UNK -0.1559 5 C1 -2.7630 0.1470 0.0040 C.ar 1 UNK 0.0503 6 C2 -2.4660 1.4640 0.2880 C.ar 1 UNK -0.0357 7 C3 -1.1340 1.8390 0.2980 C.ar 1 UNK -0.0075 8 C4 -0.1530 0.8820 0.0240 C.ar 1 UNK 0.1439 9 C5 -0.7680 3.2530 0.6010 C.3 1 UNK -0.0364 10 H 3.1982 0.8019 -0.1830 H 1 UNK 0.0426 11 H1 2.1360 -0.1092 -1.2292 H 1 UNK 0.0426 12 H2 2.2317 -0.4983 0.4716 H 1 UNK 0.0426 13 H3 1.4136 2.1709 0.2306 H 1 UNK 0.1472 14 H4 -3.7532 -0.1435 -0.0063 H 1 UNK 0.0848 15 H5 -3.2132 2.1476 0.4866 H 1 UNK 0.0637 16 H6 0.2959 3.3615 0.5652 H 1 UNK 0.0279 17 H7 -1.1202 3.5111 1.5778 H 1 UNK 0.0279 18 H8 -1.2171 3.9006 -0.1227 H 1 UNK 0.0279 @BOND 1 4 3 ar 2 4 5 ar 3 3 8 ar 4 1 2 1 5 5 6 ar 6 8 2 1 7 8 7 ar 8 6 7 ar 9 7 9 1 10 1 10 1 11 1 11 1 12 1 12 1 13 2 13 1 14 5 14 1 15 6 15 1 16 9 16 1 17 9 17 1 18 9 18 1 @MOLECULE FDBF01826 25 26 0 0 0 SMALL GASTEIGER @ATOM 1 C -4.1230 -0.3320 -0.0280 C.ar 1 UNK 0.0021 2 C1 -5.1620 0.5280 -0.3930 C.ar 1 UNK -0.0525 3 C2 -6.4780 0.0650 -0.4250 C.ar 1 UNK -0.0611 4 C3 -6.7590 -1.2600 -0.0910 C.ar 1 UNK -0.0617 5 C4 -5.7240 -2.1210 0.2740 C.ar 1 UNK -0.0611 6 C5 -4.4090 -1.6580 0.3050 C.ar 1 UNK -0.0525 7 N 1.1790 1.2360 0.0300 N.pl3 1 UNK -0.3415 8 N1 -0.5080 -0.4100 -0.2510 N.ar 1 UNK -0.1338 9 N2 -1.8170 -0.7790 -0.2610 N.ar 1 UNK -0.1475 10 C6 -2.7630 0.1470 0.0040 C.ar 1 UNK 0.0937 11 C7 -2.4660 1.4640 0.2880 C.ar 1 UNK -0.0278 12 C8 -1.1340 1.8390 0.2980 C.ar 1 UNK -0.0071 13 C9 -0.1530 0.8820 0.0240 C.ar 1 UNK 0.1416 14 C10 -0.7680 3.2530 0.6010 C.3 1 UNK -0.0363 15 H -4.9555 1.5086 -0.6397 H 1 UNK 0.0624 16 H1 -7.2431 0.7025 -0.6956 H 1 UNK 0.0618 17 H2 -7.7321 -1.6030 -0.1139 H 1 UNK 0.0618 18 H3 -5.9316 -3.1012 0.5212 H 1 UNK 0.0618 19 H4 -3.6448 -2.2970 0.5748 H 1 UNK 0.0624 20 H5 1.8687 0.5606 -0.1632 H 1 UNK 0.1438 21 H6 1.4407 2.1643 0.2275 H 1 UNK 0.1438 22 H7 -3.2132 2.1476 0.4866 H 1 UNK 0.0643 23 H8 0.2959 3.3615 0.5652 H 1 UNK 0.0279 24 H9 -1.1202 3.5111 1.5778 H 1 UNK 0.0279 25 H10 -1.2171 3.9006 -0.1227 H 1 UNK 0.0279 @BOND 1 3 2 ar 2 3 4 ar 3 2 1 ar 4 9 8 ar 5 9 10 ar 6 8 13 ar 7 4 5 ar 8 1 10 1 9 1 6 ar 10 10 11 ar 11 13 7 1 12 13 12 ar 13 5 6 ar 14 11 12 ar 15 12 14 1 16 2 15 1 17 3 16 1 18 4 17 1 19 5 18 1 20 6 19 1 21 7 20 1 22 7 21 1 23 11 22 1 24 14 23 1 25 14 24 1 26 14 25 1 @MOLECULE FDBF01828 21 21 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.2580 0.2950 -0.2460 C.3 1 UNK 0.0077 2 N 1.1790 1.2360 0.0300 N.pl3 1 UNK -0.3277 3 C1 3.6090 0.9870 -0.1220 C.3 1 UNK -0.0496 4 N1 -0.5080 -0.4100 -0.2510 N.ar 1 UNK -0.1341 5 N2 -1.8170 -0.7790 -0.2610 N.ar 1 UNK -0.1559 6 C2 -2.7630 0.1470 0.0040 C.ar 1 UNK 0.0503 7 C3 -2.4660 1.4640 0.2880 C.ar 1 UNK -0.0357 8 C4 -1.1340 1.8390 0.2980 C.ar 1 UNK -0.0075 9 C5 -0.1530 0.8820 0.0240 C.ar 1 UNK 0.1441 10 C6 -0.7680 3.2530 0.6010 C.3 1 UNK -0.0364 11 H 2.2096 -0.5125 0.4544 H 1 UNK 0.0459 12 H1 2.1482 -0.0769 -1.2432 H 1 UNK 0.0459 13 H2 1.4136 2.1709 0.2306 H 1 UNK 0.1475 14 H3 3.7275 1.3624 0.8730 H 1 UNK 0.0245 15 H4 3.6593 1.7984 -0.8177 H 1 UNK 0.0245 16 H5 4.3894 0.2864 -0.3341 H 1 UNK 0.0245 17 H6 -3.7532 -0.1435 -0.0063 H 1 UNK 0.0848 18 H7 -3.2132 2.1476 0.4866 H 1 UNK 0.0637 19 H8 0.2959 3.3615 0.5652 H 1 UNK 0.0279 20 H9 -1.1202 3.5111 1.5778 H 1 UNK 0.0279 21 H10 -1.2171 3.9006 -0.1227 H 1 UNK 0.0279 @BOND 1 5 4 ar 2 5 6 ar 3 4 9 ar 4 1 3 1 5 1 2 1 6 6 7 ar 7 9 2 1 8 9 8 ar 9 7 8 ar 10 8 10 1 11 1 11 1 12 1 12 1 13 2 13 1 14 3 14 1 15 3 15 1 16 3 16 1 17 6 17 1 18 7 18 1 19 10 19 1 20 10 20 1 21 10 21 1 @MOLECULE FDBF01829 28 29 0 0 0 SMALL GASTEIGER @ATOM 1 C -4.1230 -0.3320 -0.0280 C.ar 1 UNK 0.0021 2 C1 -5.1620 0.5280 -0.3930 C.ar 1 UNK -0.0525 3 C2 -6.4780 0.0650 -0.4250 C.ar 1 UNK -0.0611 4 C3 -6.7590 -1.2600 -0.0910 C.ar 1 UNK -0.0617 5 C4 -5.7240 -2.1210 0.2740 C.ar 1 UNK -0.0611 6 C5 -4.4090 -1.6580 0.3050 C.ar 1 UNK -0.0525 7 C6 2.2580 0.2950 -0.2460 C.3 1 UNK -0.0010 8 N 1.1790 1.2360 0.0300 N.pl3 1 UNK -0.3305 9 N1 -0.5080 -0.4100 -0.2510 N.ar 1 UNK -0.1336 10 N2 -1.8170 -0.7790 -0.2610 N.ar 1 UNK -0.1475 11 C7 -2.7630 0.1470 0.0040 C.ar 1 UNK 0.0937 12 C8 -2.4660 1.4640 0.2880 C.ar 1 UNK -0.0277 13 C9 -1.1340 1.8390 0.2980 C.ar 1 UNK -0.0069 14 C10 -0.1530 0.8820 0.0240 C.ar 1 UNK 0.1439 15 C11 -0.7680 3.2530 0.6010 C.3 1 UNK -0.0363 16 H -4.9555 1.5086 -0.6397 H 1 UNK 0.0624 17 H1 -7.2431 0.7025 -0.6956 H 1 UNK 0.0618 18 H2 -7.7321 -1.6030 -0.1139 H 1 UNK 0.0618 19 H3 -5.9316 -3.1012 0.5212 H 1 UNK 0.0618 20 H4 -3.6448 -2.2970 0.5748 H 1 UNK 0.0624 21 H5 3.1982 0.8019 -0.1830 H 1 UNK 0.0426 22 H6 2.1360 -0.1092 -1.2292 H 1 UNK 0.0426 23 H7 2.2317 -0.4983 0.4716 H 1 UNK 0.0426 24 H8 1.4136 2.1709 0.2306 H 1 UNK 0.1472 25 H9 -3.2132 2.1476 0.4866 H 1 UNK 0.0643 26 H10 0.2959 3.3615 0.5652 H 1 UNK 0.0279 27 H11 -1.1202 3.5111 1.5778 H 1 UNK 0.0279 28 H12 -1.2171 3.9006 -0.1227 H 1 UNK 0.0279 @BOND 1 3 2 ar 2 3 4 ar 3 2 1 ar 4 10 9 ar 5 10 11 ar 6 9 14 ar 7 7 8 1 8 4 5 ar 9 1 11 1 10 1 6 ar 11 11 12 ar 12 14 8 1 13 14 13 ar 14 5 6 ar 15 12 13 ar 16 13 15 1 17 2 16 1 18 3 17 1 19 4 18 1 20 5 19 1 21 6 20 1 22 7 21 1 23 7 22 1 24 7 23 1 25 8 24 1 26 12 25 1 27 15 26 1 28 15 27 1 29 15 28 1 @MOLECULE FDBF01830 31 32 0 0 0 SMALL GASTEIGER @ATOM 1 C -4.1230 -0.3320 -0.0280 C.ar 1 UNK 0.0021 2 C1 -5.1620 0.5280 -0.3930 C.ar 1 UNK -0.0525 3 C2 -6.4780 0.0650 -0.4250 C.ar 1 UNK -0.0611 4 C3 -6.7590 -1.2600 -0.0910 C.ar 1 UNK -0.0617 5 C4 -5.7240 -2.1210 0.2740 C.ar 1 UNK -0.0611 6 C5 -4.4090 -1.6580 0.3050 C.ar 1 UNK -0.0525 7 C6 2.2580 0.2950 -0.2460 C.3 1 UNK 0.0077 8 N 1.1790 1.2360 0.0300 N.pl3 1 UNK -0.3277 9 C7 3.6090 0.9870 -0.1220 C.3 1 UNK -0.0496 10 N1 -0.5080 -0.4100 -0.2510 N.ar 1 UNK -0.1336 11 N2 -1.8170 -0.7790 -0.2610 N.ar 1 UNK -0.1475 12 C8 -2.7630 0.1470 0.0040 C.ar 1 UNK 0.0937 13 C9 -2.4660 1.4640 0.2880 C.ar 1 UNK -0.0277 14 C10 -1.1340 1.8390 0.2980 C.ar 1 UNK -0.0069 15 C11 -0.1530 0.8820 0.0240 C.ar 1 UNK 0.1442 16 C12 -0.7680 3.2530 0.6010 C.3 1 UNK -0.0363 17 H -4.9555 1.5086 -0.6397 H 1 UNK 0.0624 18 H1 -7.2431 0.7025 -0.6956 H 1 UNK 0.0618 19 H2 -7.7321 -1.6030 -0.1139 H 1 UNK 0.0618 20 H3 -5.9316 -3.1012 0.5212 H 1 UNK 0.0618 21 H4 -3.6448 -2.2970 0.5748 H 1 UNK 0.0624 22 H5 2.2096 -0.5125 0.4544 H 1 UNK 0.0459 23 H6 2.1482 -0.0769 -1.2432 H 1 UNK 0.0459 24 H7 1.4136 2.1709 0.2306 H 1 UNK 0.1475 25 H8 3.7275 1.3624 0.8730 H 1 UNK 0.0245 26 H9 3.6593 1.7984 -0.8177 H 1 UNK 0.0245 27 H10 4.3894 0.2864 -0.3341 H 1 UNK 0.0245 28 H11 -3.2132 2.1476 0.4866 H 1 UNK 0.0643 29 H12 0.2959 3.3615 0.5652 H 1 UNK 0.0279 30 H13 -1.1202 3.5111 1.5778 H 1 UNK 0.0279 31 H14 -1.2171 3.9006 -0.1227 H 1 UNK 0.0279 @BOND 1 3 2 ar 2 3 4 ar 3 2 1 ar 4 11 10 ar 5 11 12 ar 6 10 15 ar 7 7 9 1 8 7 8 1 9 4 5 ar 10 1 12 1 11 1 6 ar 12 12 13 ar 13 15 8 1 14 15 14 ar 15 5 6 ar 16 13 14 ar 17 14 16 1 18 2 17 1 19 3 18 1 20 4 19 1 21 5 20 1 22 6 21 1 23 7 22 1 24 7 23 1 25 8 24 1 26 9 25 1 27 9 26 1 28 9 27 1 29 13 28 1 30 16 29 1 31 16 30 1 32 16 31 1 @MOLECULE FDBF01831 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 N -0.5080 -0.4100 -0.2510 N.ar 1 UNK -0.1574 2 N1 -1.8170 -0.7790 -0.2610 N.ar 1 UNK -0.1577 3 C -2.7630 0.1470 0.0040 C.ar 1 UNK 0.0502 4 C1 -2.4660 1.4640 0.2880 C.ar 1 UNK -0.0375 5 C2 -1.1340 1.8390 0.2980 C.ar 1 UNK -0.0292 6 C3 -0.1530 0.8820 0.0240 C.ar 1 UNK 0.0529 7 C4 -0.7680 3.2530 0.6010 C.3 1 UNK -0.0382 8 H -3.7532 -0.1435 -0.0063 H 1 UNK 0.0848 9 H1 -3.2132 2.1476 0.4866 H 1 UNK 0.0636 10 H2 0.8432 1.1512 0.0292 H 1 UNK 0.0851 11 H3 -1.6569 3.8208 0.7808 H 1 UNK 0.0278 12 H4 -0.2400 3.6708 -0.2306 H 1 UNK 0.0278 13 H5 -0.1446 3.2817 1.4701 H 1 UNK 0.0278 @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 3 8 1 9 4 9 1 10 6 10 1 11 7 11 1 12 7 12 1 13 7 13 1 @MOLECULE FDBF01832 16 15 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.4380 1.1120 0.3410 C.3 1 UNK -0.0492 2 C1 1.5530 1.4280 -0.8790 C.3 1 UNK 0.0053 3 O -0.3970 2.7480 -0.5620 O.2 1 UNK -0.2977 4 C2 0.1370 1.6590 -0.4350 C.2 1 UNK 0.1303 5 C3 -0.5960 0.4950 0.1670 C.3 1 UNK -0.0061 6 C4 3.8560 0.7540 -0.1360 C.3 1 UNK -0.0649 7 H 2.0228 0.2854 0.8788 H 1 UNK 0.0267 8 H1 2.4817 1.9675 0.9822 H 1 UNK 0.0267 9 H2 1.9203 2.3071 -1.3660 H 1 UNK 0.0341 10 H3 1.5797 0.6015 -1.5580 H 1 UNK 0.0341 11 H4 0.0471 -0.3599 0.1866 H 1 UNK 0.0306 12 H5 -1.4624 0.2761 -0.4215 H 1 UNK 0.0306 13 H6 -0.8951 0.7393 1.1649 H 1 UNK 0.0306 14 H7 3.8113 -0.1015 -0.7771 H 1 UNK 0.0230 15 H8 4.4720 0.5334 0.7106 H 1 UNK 0.0230 16 H9 4.2710 1.5810 -0.6733 H 1 UNK 0.0230 @BOND 1 2 4 1 2 2 1 1 3 3 4 2 4 4 5 1 5 6 1 1 6 1 7 1 7 1 8 1 8 2 9 1 9 2 10 1 10 5 11 1 11 5 12 1 12 5 13 1 13 6 14 1 14 6 15 1 15 6 16 1 @MOLECULE FDBF01833 19 18 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.4380 1.1120 0.3410 C.3 1 UNK -0.0466 2 C1 1.5530 1.4280 -0.8790 C.3 1 UNK 0.0055 3 O -0.3970 2.7480 -0.5620 O.2 1 UNK -0.2977 4 C2 0.1370 1.6590 -0.4350 C.2 1 UNK 0.1303 5 C3 -0.5960 0.4950 0.1670 C.3 1 UNK -0.0061 6 C4 4.7370 0.4280 1.0830 C.3 1 UNK -0.0653 7 C5 3.8560 0.7540 -0.1360 C.3 1 UNK -0.0555 8 H 2.0228 0.2854 0.8788 H 1 UNK 0.0269 9 H1 2.4817 1.9675 0.9822 H 1 UNK 0.0269 10 H2 1.9203 2.3071 -1.3660 H 1 UNK 0.0341 11 H3 1.5797 0.6015 -1.5580 H 1 UNK 0.0341 12 H4 0.0471 -0.3599 0.1866 H 1 UNK 0.0306 13 H5 -1.4624 0.2761 -0.4215 H 1 UNK 0.0306 14 H6 -0.8951 0.7393 1.1649 H 1 UNK 0.0306 15 H7 5.7239 0.1787 0.7533 H 1 UNK 0.0230 16 H8 4.3183 -0.4011 1.6142 H 1 UNK 0.0230 17 H9 4.7813 1.2798 1.7291 H 1 UNK 0.0230 18 H10 4.2741 1.5833 -0.6674 H 1 UNK 0.0263 19 H11 3.8117 -0.0968 -0.7833 H 1 UNK 0.0263 @BOND 1 2 4 1 2 2 1 1 3 3 4 2 4 4 5 1 5 7 1 1 6 7 6 1 7 1 8 1 8 1 9 1 9 2 10 1 10 2 11 1 11 5 12 1 12 5 13 1 13 5 14 1 14 6 15 1 15 6 16 1 16 6 17 1 17 7 18 1 18 7 19 1 @MOLECULE FDBF01834 15 15 0 0 0 SMALL GASTEIGER @ATOM 1 N -2.5400 -2.1740 0.7640 N.pl3 1 UNK -0.3552 2 C -0.7400 0.9860 0.0710 C.ar 1 UNK -0.0598 3 C1 -0.9930 -0.3670 0.3000 C.ar 1 UNK -0.0375 4 C2 -2.2970 -0.8020 0.5330 C.ar 1 UNK 0.0666 5 C3 -3.3490 0.1140 0.5360 C.ar 1 UNK 0.1374 6 C4 -3.0950 1.4670 0.3060 C.ar 1 UNK -0.0183 7 C5 -1.7910 1.9020 0.0740 C.ar 1 UNK -0.0582 8 O -4.6300 -0.2910 0.7610 O.3 1 UNK -0.5049 9 H -1.7918 -2.8139 0.7602 H 1 UNK 0.1424 10 H1 -3.4576 -2.4905 0.9288 H 1 UNK 0.1424 11 H2 0.2251 1.3086 -0.1006 H 1 UNK 0.0618 12 H3 -0.2153 -1.0454 0.2969 H 1 UNK 0.0637 13 H4 -3.8726 2.1455 0.3077 H 1 UNK 0.0655 14 H5 -1.6036 2.9026 -0.0956 H 1 UNK 0.0619 15 H6 -5.3265 0.3358 0.7600 H 1 UNK 0.2922 @BOND 1 2 7 ar 2 2 3 ar 3 7 6 ar 4 3 4 ar 5 6 5 ar 6 4 5 ar 7 4 1 1 8 5 8 1 9 1 9 1 10 1 10 1 11 2 11 1 12 3 12 1 13 6 13 1 14 7 14 1 15 8 15 1 @MOLECULE FDBF01835 20 20 0 0 0 SMALL GASTEIGER @ATOM 1 N -2.5400 -2.1740 0.7640 N.pl3 1 UNK -0.3579 2 C -0.7400 0.9860 0.0710 C.ar 1 UNK 0.0607 3 C1 -0.9930 -0.3670 0.3000 C.ar 1 UNK -0.0271 4 C2 -2.2970 -0.8020 0.5330 C.ar 1 UNK 0.0253 5 C3 -3.3490 0.1140 0.5360 C.ar 1 UNK -0.0410 6 C4 -3.0950 1.4670 0.3060 C.ar 1 UNK -0.0592 7 C5 -1.7910 1.9020 0.0740 C.ar 1 UNK -0.0477 8 O 1.5220 0.4060 -0.1370 O.3 1 UNK -0.4644 9 C6 0.6490 1.4500 -0.1770 C.2 1 UNK 0.3390 10 O1 0.9370 2.6180 -0.3840 O.2 1 UNK -0.2450 11 C7 2.8890 0.7250 -0.3590 C.3 1 UNK 0.0820 12 H -1.7918 -2.8139 0.7602 H 1 UNK 0.1423 13 H1 -3.4576 -2.4905 0.9288 H 1 UNK 0.1423 14 H2 -0.2153 -1.0454 0.2969 H 1 UNK 0.0644 15 H3 -4.3141 -0.2084 0.7081 H 1 UNK 0.0636 16 H4 -3.8726 2.1455 0.3077 H 1 UNK 0.0618 17 H5 -1.6036 2.9026 -0.0956 H 1 UNK 0.0626 18 H6 3.4769 -0.1674 -0.3045 H 1 UNK 0.0661 19 H7 3.2198 1.4162 0.3878 H 1 UNK 0.0661 20 H8 2.9995 1.1663 -1.3275 H 1 UNK 0.0661 @BOND 1 10 9 2 2 11 8 1 3 9 8 1 4 9 2 1 5 2 7 ar 6 2 3 ar 7 7 6 ar 8 3 4 ar 9 6 5 ar 10 4 5 ar 11 4 1 1 12 1 12 1 13 1 13 1 14 3 14 1 15 5 15 1 16 6 16 1 17 7 17 1 18 11 18 1 19 11 19 1 20 11 20 1 @MOLECULE FDBF01836 23 23 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.7090 -0.5520 -0.2780 C.3 1 UNK -0.0306 2 N -2.5400 -2.1740 0.7640 N.pl3 1 UNK -0.3579 3 C1 -0.7400 0.9860 0.0710 C.ar 1 UNK 0.0607 4 C2 -0.9930 -0.3670 0.3000 C.ar 1 UNK -0.0271 5 C3 -2.2970 -0.8020 0.5330 C.ar 1 UNK 0.0253 6 C4 -3.3490 0.1140 0.5360 C.ar 1 UNK -0.0410 7 C5 -3.0950 1.4670 0.3060 C.ar 1 UNK -0.0592 8 C6 -1.7910 1.9020 0.0740 C.ar 1 UNK -0.0477 9 O 1.5220 0.4060 -0.1370 O.3 1 UNK -0.4614 10 C7 0.6490 1.4500 -0.1770 C.2 1 UNK 0.3392 11 O1 0.9370 2.6180 -0.3840 O.2 1 UNK -0.2450 12 C8 2.8890 0.7250 -0.3590 C.3 1 UNK 0.0900 13 H 4.7412 -0.3241 -0.4437 H 1 UNK 0.0262 14 H1 3.3715 -1.2406 -1.0242 H 1 UNK 0.0262 15 H2 3.5916 -0.9904 0.6910 H 1 UNK 0.0262 16 H3 -1.7918 -2.8139 0.7602 H 1 UNK 0.1423 17 H4 -3.4576 -2.4905 0.9288 H 1 UNK 0.1423 18 H5 -0.2153 -1.0454 0.2969 H 1 UNK 0.0644 19 H6 -4.3141 -0.2084 0.7081 H 1 UNK 0.0636 20 H7 -3.8726 2.1455 0.3077 H 1 UNK 0.0618 21 H8 -1.6036 2.9026 -0.0956 H 1 UNK 0.0626 22 H9 3.0030 1.1648 -1.3278 H 1 UNK 0.0695 23 H10 3.2250 1.4205 0.3814 H 1 UNK 0.0695 @BOND 1 11 10 2 2 12 1 1 3 12 9 1 4 10 9 1 5 10 3 1 6 3 8 ar 7 3 4 ar 8 8 7 ar 9 4 5 ar 10 7 6 ar 11 5 6 ar 12 5 2 1 13 1 13 1 14 1 14 1 15 1 15 1 16 2 16 1 17 2 17 1 18 4 18 1 19 6 19 1 20 7 20 1 21 8 21 1 22 12 22 1 23 12 23 1 @MOLECULE FDBF01837 24 24 0 0 0 SMALL GASTEIGER @ATOM 1 C -5.5800 -0.0410 -0.2730 C.3 1 UNK 0.0894 2 N -2.5400 -2.1740 0.7640 N.pl3 1 UNK -0.3551 3 C1 -0.7400 0.9860 0.0710 C.ar 1 UNK -0.0598 4 C2 -0.9930 -0.3670 0.3000 C.ar 1 UNK -0.0375 5 C3 -2.2970 -0.8020 0.5330 C.ar 1 UNK 0.0668 6 C4 -3.3490 0.1140 0.5360 C.ar 1 UNK 0.1410 7 C5 -3.0950 1.4670 0.3060 C.ar 1 UNK -0.0181 8 C6 -1.7910 1.9020 0.0740 C.ar 1 UNK -0.0582 9 O -4.6300 -0.2910 0.7610 O.3 1 UNK -0.4901 10 C7 -6.6610 -1.1090 -0.2170 C.3 1 UNK -0.0215 11 C8 -7.7030 -0.9150 -1.3040 C.3 1 UNK -0.0622 12 H -6.0204 0.9237 -0.1306 H 1 UNK 0.0696 13 H1 -5.0940 -0.0665 -1.2259 H 1 UNK 0.0696 14 H2 -1.7918 -2.8139 0.7602 H 1 UNK 0.1424 15 H3 -3.4576 -2.4905 0.9288 H 1 UNK 0.1424 16 H4 0.2251 1.3086 -0.1006 H 1 UNK 0.0618 17 H5 -0.2153 -1.0454 0.2969 H 1 UNK 0.0637 18 H6 -3.8726 2.1455 0.3077 H 1 UNK 0.0655 19 H7 -1.6036 2.9026 -0.0956 H 1 UNK 0.0619 20 H8 -6.2057 -2.0693 -0.3413 H 1 UNK 0.0295 21 H9 -7.1519 -1.0355 0.7309 H 1 UNK 0.0295 22 H10 -7.2346 -0.9844 -2.2635 H 1 UNK 0.0231 23 H11 -8.1551 0.0488 -1.1967 H 1 UNK 0.0231 24 H12 -8.4536 -1.6727 -1.2178 H 1 UNK 0.0231 @BOND 1 11 10 1 2 1 10 1 3 1 9 1 4 3 8 ar 5 3 4 ar 6 8 7 ar 7 4 5 ar 8 7 6 ar 9 5 6 ar 10 5 2 1 11 6 9 1 12 1 12 1 13 1 13 1 14 2 14 1 15 2 15 1 16 3 16 1 17 4 17 1 18 7 18 1 19 8 19 1 20 10 20 1 21 10 21 1 22 11 22 1 23 11 23 1 24 11 24 1 @MOLECULE FDBF01838 25 26 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.4950 -2.2160 -1.3960 O.2 1 UNK -0.2780 2 C -0.0840 -1.3800 -0.5950 C.2 1 UNK 0.2162 3 N -0.8940 -0.6090 0.2300 N.am 1 UNK -0.2363 4 N1 -2.2510 -0.7670 0.1710 N.pl3 1 UNK -0.2479 5 C1 -2.9570 -1.4350 1.2700 C.3 1 UNK 0.0437 6 C2 -4.4320 -0.9560 1.1910 C.3 1 UNK -0.0058 7 C3 -4.2970 0.2980 0.3880 C.ar 1 UNK -0.0230 8 C4 -3.0200 0.3570 -0.1830 C.ar 1 UNK 0.0511 9 C5 -2.6660 1.4260 -0.9920 C.ar 1 UNK -0.0389 10 C6 -3.6070 2.4340 -1.2190 C.ar 1 UNK -0.0599 11 C7 -4.8860 2.3640 -0.6450 C.ar 1 UNK -0.0614 12 C8 -5.2420 1.2850 0.1650 C.ar 1 UNK -0.0567 13 C9 -2.8410 -2.9470 1.1450 C.3 1 UNK -0.0445 14 H 0.9364 -1.2402 -0.5302 H 1 UNK 0.1267 15 H1 -0.4953 0.0436 0.8500 H 1 UNK 0.1727 16 H2 -2.5339 -1.1871 2.2210 H 1 UNK 0.0518 17 H3 -5.0498 -1.6740 0.6933 H 1 UNK 0.0332 18 H4 -4.8960 -0.8148 2.1448 H 1 UNK 0.0332 19 H5 -1.7272 1.4762 -1.4176 H 1 UNK 0.0637 20 H6 -3.3587 3.2388 -1.8153 H 1 UNK 0.0618 21 H7 -5.5688 3.1169 -0.8236 H 1 UNK 0.0618 22 H8 -6.1824 1.2244 0.5857 H 1 UNK 0.0621 23 H9 -3.2503 -3.2598 0.2072 H 1 UNK 0.0248 24 H10 -3.3804 -3.4133 1.9428 H 1 UNK 0.0248 25 H11 -1.8107 -3.2312 1.1971 H 1 UNK 0.0248 @BOND 1 1 2 2 2 10 9 ar 3 10 11 ar 4 9 8 ar 5 11 12 ar 6 2 3 am 7 8 4 1 8 8 7 ar 9 12 7 ar 10 4 3 1 11 4 5 1 12 7 6 1 13 13 5 1 14 6 5 1 15 2 14 1 16 3 15 1 17 5 16 1 18 6 17 1 19 6 18 1 20 9 19 1 21 10 20 1 22 11 21 1 23 12 22 1 24 13 23 1 25 13 24 1 26 13 25 1 @MOLECULE FDBF01839 16 16 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.4950 -2.2160 -1.3960 O.2 1 UNK -0.2704 2 C -0.0840 -1.3800 -0.5950 C.2 1 UNK 0.2415 3 N -0.8940 -0.6090 0.2300 N.am 1 UNK -0.3253 4 Cl 5.8090 -0.5800 -0.0630 Cl 1 UNK -0.0835 5 C1 4.0990 -0.7750 -0.2040 C.ar 1 UNK 0.0410 6 C2 3.2130 0.2570 0.1060 C.ar 1 UNK -0.0427 7 C3 1.8380 0.0580 -0.0220 C.ar 1 UNK -0.0483 8 C4 1.3810 -1.1680 -0.4580 C.ar 1 UNK 0.0366 9 C5 2.2350 -2.2040 -0.7720 C.ar 1 UNK -0.0483 10 C6 3.6100 -2.0050 -0.6430 C.ar 1 UNK -0.0427 11 H -1.8730 -0.7035 0.1863 H 1 UNK 0.1453 12 H1 -0.4889 0.0317 0.8582 H 1 UNK 0.1453 13 H2 3.5746 1.1676 0.4300 H 1 UNK 0.0632 14 H3 1.1745 0.8150 0.2056 H 1 UNK 0.0625 15 H4 1.8638 -3.1105 -1.0967 H 1 UNK 0.0625 16 H5 4.2654 -2.7684 -0.8726 H 1 UNK 0.0632 @BOND 1 1 2 2 2 9 10 ar 3 9 8 ar 4 10 5 ar 5 2 8 1 6 2 3 am 7 8 7 ar 8 5 4 1 9 5 6 ar 10 7 6 ar 11 3 11 1 12 3 12 1 13 6 13 1 14 7 14 1 15 9 15 1 16 10 16 1 @MOLECULE FDBF01840 35 37 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.4950 -2.2160 -1.3960 O.2 1 UNK -0.2687 2 C -0.0840 -1.3800 -0.5950 C.2 1 UNK 0.2603 3 N -0.8940 -0.6090 0.2300 N.am 1 UNK -0.2297 4 N1 -2.2510 -0.7670 0.1710 N.pl3 1 UNK -0.2474 5 C1 -2.9570 -1.4350 1.2700 C.3 1 UNK 0.0437 6 C2 -4.4320 -0.9560 1.1910 C.3 1 UNK -0.0058 7 C3 -4.2970 0.2980 0.3880 C.ar 1 UNK -0.0230 8 C4 -3.0200 0.3570 -0.1830 C.ar 1 UNK 0.0511 9 C5 -2.6660 1.4260 -0.9920 C.ar 1 UNK -0.0389 10 C6 -3.6070 2.4340 -1.2190 C.ar 1 UNK -0.0599 11 C7 -4.8860 2.3640 -0.6450 C.ar 1 UNK -0.0614 12 C8 -5.2420 1.2850 0.1650 C.ar 1 UNK -0.0567 13 C9 -2.8410 -2.9470 1.1450 C.3 1 UNK -0.0445 14 Cl 5.8090 -0.5800 -0.0630 Cl 1 UNK -0.0835 15 C10 4.0990 -0.7750 -0.2040 C.ar 1 UNK 0.0410 16 C11 3.2130 0.2570 0.1060 C.ar 1 UNK -0.0427 17 C12 1.8380 0.0580 -0.0220 C.ar 1 UNK -0.0482 18 C13 1.3810 -1.1680 -0.4580 C.ar 1 UNK 0.0382 19 C14 2.2350 -2.2040 -0.7720 C.ar 1 UNK -0.0482 20 C15 3.6100 -2.0050 -0.6430 C.ar 1 UNK -0.0427 21 H -0.4953 0.0436 0.8500 H 1 UNK 0.1733 22 H1 -2.5339 -1.1871 2.2210 H 1 UNK 0.0518 23 H2 -5.0498 -1.6740 0.6933 H 1 UNK 0.0332 24 H3 -4.8960 -0.8148 2.1448 H 1 UNK 0.0332 25 H4 -1.7272 1.4762 -1.4176 H 1 UNK 0.0637 26 H5 -3.3587 3.2388 -1.8153 H 1 UNK 0.0618 27 H6 -5.5688 3.1169 -0.8236 H 1 UNK 0.0618 28 H7 -6.1824 1.2244 0.5857 H 1 UNK 0.0621 29 H8 -3.2503 -3.2598 0.2072 H 1 UNK 0.0248 30 H9 -3.3804 -3.4133 1.9428 H 1 UNK 0.0248 31 H10 -1.8107 -3.2312 1.1971 H 1 UNK 0.0248 32 H11 3.5746 1.1676 0.4300 H 1 UNK 0.0632 33 H12 1.1745 0.8150 0.2056 H 1 UNK 0.0625 34 H13 1.8638 -3.1105 -1.0967 H 1 UNK 0.0625 35 H14 4.2654 -2.7684 -0.8726 H 1 UNK 0.0632 @BOND 1 1 2 2 2 10 9 ar 3 10 11 ar 4 9 8 ar 5 19 20 ar 6 19 18 ar 7 11 12 ar 8 20 15 ar 9 2 18 1 10 2 3 am 11 18 17 ar 12 15 14 1 13 15 16 ar 14 8 4 1 15 8 7 ar 16 17 16 ar 17 12 7 ar 18 4 3 1 19 4 5 1 20 7 6 1 21 13 5 1 22 6 5 1 23 3 21 1 24 5 22 1 25 6 23 1 26 6 24 1 27 9 25 1 28 10 26 1 29 11 27 1 30 12 28 1 31 13 29 1 32 13 30 1 33 13 31 1 34 16 32 1 35 17 33 1 36 19 34 1 37 20 35 1 @MOLECULE FDBF01841 21 22 0 0 0 SMALL GASTEIGER @ATOM 1 N -2.2510 -0.7670 0.1710 N.pl3 1 UNK -0.3407 2 C -2.9570 -1.4350 1.2700 C.3 1 UNK 0.0219 3 C1 -4.4320 -0.9560 1.1910 C.3 1 UNK -0.0078 4 C2 -4.2970 0.2980 0.3880 C.ar 1 UNK -0.0248 5 C3 -3.0200 0.3570 -0.1830 C.ar 1 UNK 0.0306 6 C4 -2.6660 1.4260 -0.9920 C.ar 1 UNK -0.0406 7 C5 -3.6070 2.4340 -1.2190 C.ar 1 UNK -0.0600 8 C6 -4.8860 2.3640 -0.6450 C.ar 1 UNK -0.0614 9 C7 -5.2420 1.2850 0.1650 C.ar 1 UNK -0.0568 10 C8 -2.8410 -2.9470 1.1450 C.3 1 UNK -0.0464 11 H -1.4024 -1.0506 -0.2398 H 1 UNK 0.1464 12 H1 -2.5339 -1.1871 2.2210 H 1 UNK 0.0498 13 H2 -4.8304 -0.7560 2.1637 H 1 UNK 0.0332 14 H3 -5.1015 -1.6750 0.7670 H 1 UNK 0.0332 15 H4 -1.7272 1.4762 -1.4176 H 1 UNK 0.0636 16 H5 -3.3587 3.2388 -1.8153 H 1 UNK 0.0618 17 H6 -5.5688 3.1169 -0.8236 H 1 UNK 0.0618 18 H7 -6.1824 1.2244 0.5857 H 1 UNK 0.0621 19 H8 -3.2503 -3.2598 0.2072 H 1 UNK 0.0248 20 H9 -3.3804 -3.4133 1.9428 H 1 UNK 0.0248 21 H10 -1.8107 -3.2312 1.1971 H 1 UNK 0.0248 @BOND 1 1 2 1 2 1 5 1 3 2 3 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 12 1 11 1 13 2 12 1 14 3 13 1 15 3 14 1 16 6 15 1 17 7 16 1 18 8 17 1 19 9 18 1 20 10 19 1 21 10 20 1 22 10 21 1 @MOLECULE FDBF01842 14 14 0 0 0 SMALL GASTEIGER @ATOM 1 N 4.1320 1.7810 -0.2380 N.ar 1 UNK -0.2632 2 C 2.8950 1.7780 -0.7830 C.ar 1 UNK 0.0278 3 C1 1.8910 0.8930 -0.4230 C.ar 1 UNK -0.0407 4 C2 2.1860 -0.0390 0.5550 C.ar 1 UNK -0.0476 5 C3 3.4370 -0.0770 1.1430 C.ar 1 UNK -0.0407 6 C4 4.3710 0.8510 0.7140 C.ar 1 UNK 0.0278 7 C5 1.1320 -1.0250 0.9840 C.3 1 UNK -0.0396 8 H 2.6853 2.4777 -1.5120 H 1 UNK 0.0829 9 H1 0.9602 0.9282 -0.8672 H 1 UNK 0.0635 10 H2 3.6656 -0.7698 1.8729 H 1 UNK 0.0635 11 H3 5.3073 0.8316 1.1476 H 1 UNK 0.0829 12 H4 0.2339 -0.8512 0.4288 H 1 UNK 0.0278 13 H5 0.9346 -0.9041 2.0287 H 1 UNK 0.0278 14 H6 1.4785 -2.0204 0.7994 H 1 UNK 0.0278 @BOND 1 2 3 ar 2 2 1 ar 3 3 4 ar 4 1 6 ar 5 4 7 1 6 4 5 ar 7 6 5 ar 8 2 8 1 9 3 9 1 10 5 10 1 11 6 11 1 12 7 12 1 13 7 13 1 14 7 14 1 @MOLECULE FDBF01843 15 14 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 0.2022 3 N 0.4330 -1.6080 -0.1590 N.am 1 UNK -0.3073 4 C1 1.1320 -1.0250 0.9840 C.3 1 UNK 0.0029 5 C2 1.2740 -2.3940 -1.0550 C.3 1 UNK 0.0113 6 C3 1.3740 -3.8350 -0.6000 C.3 1 UNK -0.0493 7 H -1.5353 -1.0021 0.2521 H 1 UNK 0.1253 8 H1 2.1755 -1.2524 0.9178 H 1 UNK 0.0428 9 H2 0.7350 -1.4321 1.8904 H 1 UNK 0.0428 10 H3 0.9974 0.0365 0.9808 H 1 UNK 0.0428 11 H4 0.8534 -2.3683 -2.0385 H 1 UNK 0.0462 12 H5 2.2569 -1.9712 -1.0501 H 1 UNK 0.0462 13 H6 0.3995 -4.2768 -0.5979 H 1 UNK 0.0245 14 H7 1.7833 -3.8695 0.3880 H 1 UNK 0.0245 15 H8 2.0098 -4.3768 -1.2686 H 1 UNK 0.0245 @BOND 1 1 2 2 2 5 6 1 3 5 3 1 4 2 3 am 5 3 4 1 6 2 7 1 7 4 8 1 8 4 9 1 9 4 10 1 10 5 11 1 11 5 12 1 12 6 13 1 13 6 14 1 14 6 15 1 @MOLECULE FDBF01844 18 18 0 0 0 SMALL GASTEIGER @ATOM 1 N 4.1320 1.7810 -0.2380 N.ar 1 UNK -0.2632 2 C 2.8950 1.7780 -0.7830 C.ar 1 UNK 0.0279 3 C1 1.8910 0.8930 -0.4230 C.ar 1 UNK -0.0389 4 C2 2.1860 -0.0390 0.5550 C.ar 1 UNK -0.0275 5 C3 3.4370 -0.0770 1.1430 C.ar 1 UNK -0.0389 6 C4 4.3710 0.8510 0.7140 C.ar 1 UNK 0.0279 7 O -1.4680 -2.0390 -1.4040 O.2 1 UNK -0.2795 8 C5 -0.9400 -1.5200 -0.4130 C.2 1 UNK 0.2002 9 N1 0.4330 -1.6080 -0.1590 N.am 1 UNK -0.3138 10 C6 1.1320 -1.0250 0.9840 C.3 1 UNK 0.0367 11 H 2.6853 2.4777 -1.5120 H 1 UNK 0.0829 12 H1 0.9602 0.9282 -0.8672 H 1 UNK 0.0636 13 H2 3.6656 -0.7698 1.8729 H 1 UNK 0.0636 14 H3 5.3073 0.8316 1.1476 H 1 UNK 0.0829 15 H4 -1.5353 -1.0021 0.2521 H 1 UNK 0.1251 16 H5 0.9775 -2.1080 -0.8092 H 1 UNK 0.1488 17 H6 1.5992 -1.8102 1.5409 H 1 UNK 0.0511 18 H7 0.4134 -0.5032 1.5809 H 1 UNK 0.0511 @BOND 1 7 8 2 2 2 3 ar 3 2 1 ar 4 3 4 ar 5 8 9 am 6 1 6 ar 7 9 10 1 8 4 10 1 9 4 5 ar 10 6 5 ar 11 2 11 1 12 3 12 1 13 5 13 1 14 6 14 1 15 8 15 1 16 9 16 1 17 10 17 1 18 10 18 1 @MOLECULE FDBF01845 18 17 0 0 0 SMALL GASTEIGER @ATOM 1 O -1.4680 -2.0390 -1.4040 O.2 1 UNK -0.2759 2 C -0.9400 -1.5200 -0.4130 C.2 1 UNK 0.2122 3 N 0.4330 -1.6080 -0.1590 N.am 1 UNK -0.3050 4 C1 1.1320 -1.0250 0.9840 C.3 1 UNK 0.0031 5 C2 -1.8110 -0.7580 0.6030 C.3 1 UNK 0.0123 6 C3 1.2740 -2.3940 -1.0550 C.3 1 UNK 0.0115 7 C4 1.3740 -3.8350 -0.6000 C.3 1 UNK -0.0493 8 H 2.1755 -1.2524 0.9178 H 1 UNK 0.0428 9 H1 0.7350 -1.4321 1.8904 H 1 UNK 0.0428 10 H2 0.9974 0.0365 0.9808 H 1 UNK 0.0428 11 H3 -2.8311 -0.7730 0.2803 H 1 UNK 0.0323 12 H4 -1.4738 0.2551 0.6728 H 1 UNK 0.0323 13 H5 -1.7333 -1.2267 1.5618 H 1 UNK 0.0323 14 H6 0.8534 -2.3683 -2.0385 H 1 UNK 0.0462 15 H7 2.2569 -1.9712 -1.0501 H 1 UNK 0.0462 16 H8 0.3995 -4.2768 -0.5979 H 1 UNK 0.0245 17 H9 1.7833 -3.8695 0.3880 H 1 UNK 0.0245 18 H10 2.0098 -4.3768 -1.2686 H 1 UNK 0.0245 @BOND 1 1 2 2 2 6 7 1 3 6 3 1 4 2 3 am 5 2 5 1 6 3 4 1 7 4 8 1 8 4 9 1 9 4 10 1 10 5 11 1 11 5 12 1 12 5 13 1 13 6 14 1 14 6 15 1 15 7 16 1 16 7 17 1 17 7 18 1 @MOLECULE FDBF01846 25 25 0 0 0 SMALL GASTEIGER @ATOM 1 O -1.4680 -2.0390 -1.4040 O.2 1 UNK -0.2755 2 C -0.9400 -1.5200 -0.4130 C.2 1 UNK 0.2173 3 N 0.4330 -1.6080 -0.1590 N.am 1 UNK -0.3153 4 C1 -1.8110 -0.7580 0.6030 C.3 1 UNK 0.0491 5 C2 1.2740 -2.3940 -1.0550 C.3 1 UNK 0.0088 6 C3 1.3740 -3.8350 -0.6000 C.3 1 UNK -0.0495 7 C4 -1.9640 0.7060 0.2240 C.ar 1 UNK -0.0386 8 C5 -2.1310 1.6420 1.2240 C.ar 1 UNK -0.0581 9 C6 -2.2720 2.9860 0.8760 C.ar 1 UNK -0.0615 10 C7 -2.2410 3.3650 -0.4650 C.ar 1 UNK -0.0617 11 C8 -2.0700 2.4020 -1.4590 C.ar 1 UNK -0.0615 12 C9 -1.9300 1.0580 -1.1110 C.ar 1 UNK -0.0581 13 H 0.8269 -1.1449 0.6153 H 1 UNK 0.1487 14 H1 -1.3534 -0.8206 1.5682 H 1 UNK 0.0407 15 H2 -2.7834 -1.2045 0.6107 H 1 UNK 0.0407 16 H3 0.8534 -2.3683 -2.0385 H 1 UNK 0.0459 17 H4 2.2569 -1.9712 -1.0501 H 1 UNK 0.0459 18 H5 0.3995 -4.2768 -0.5979 H 1 UNK 0.0245 19 H6 1.7833 -3.8695 0.3880 H 1 UNK 0.0245 20 H7 2.0098 -4.3768 -1.2686 H 1 UNK 0.0245 21 H8 -2.1513 1.3525 2.2143 H 1 UNK 0.0620 22 H9 -2.3992 3.6990 1.6112 H 1 UNK 0.0618 23 H10 -2.3447 4.3590 -0.7224 H 1 UNK 0.0618 24 H11 -2.0470 2.6833 -2.4517 H 1 UNK 0.0618 25 H12 -1.8031 0.3384 -1.8397 H 1 UNK 0.0620 @BOND 1 11 12 ar 2 11 10 ar 3 1 2 2 4 12 7 ar 5 5 6 1 6 5 3 1 7 10 9 ar 8 2 3 am 9 2 4 1 10 7 4 1 11 7 8 ar 12 9 8 ar 13 3 13 1 14 4 14 1 15 4 15 1 16 5 16 1 17 5 17 1 18 6 18 1 19 6 19 1 20 6 20 1 21 8 21 1 22 9 22 1 23 10 23 1 24 11 24 1 25 12 25 1 @MOLECULE FDBF01847 19 18 0 0 0 SMALL GASTEIGER @ATOM 1 O -1.4680 -2.0390 -1.4040 O.2 1 UNK -0.2757 2 C -0.9400 -1.5200 -0.4130 C.2 1 UNK 0.2152 3 N 0.4330 -1.6080 -0.1590 N.am 1 UNK -0.3155 4 C1 -1.8110 -0.7580 0.6030 C.3 1 UNK 0.0471 5 C2 1.2740 -2.3940 -1.0550 C.3 1 UNK 0.0088 6 C3 1.3740 -3.8350 -0.6000 C.3 1 UNK -0.0495 7 C4 -3.2070 -1.3930 0.7340 C.3 1 UNK 0.0525 8 O1 -3.0920 -2.7750 1.0540 O.3 1 UNK -0.3945 9 H 0.8269 -1.1449 0.6153 H 1 UNK 0.1487 10 H1 -1.9188 0.2557 0.2779 H 1 UNK 0.0381 11 H2 -1.3304 -0.8015 1.5580 H 1 UNK 0.0381 12 H3 0.8534 -2.3683 -2.0385 H 1 UNK 0.0459 13 H4 2.2569 -1.9712 -1.0501 H 1 UNK 0.0459 14 H5 0.3995 -4.2768 -0.5979 H 1 UNK 0.0245 15 H6 1.7833 -3.8695 0.3880 H 1 UNK 0.0245 16 H7 2.0098 -4.3768 -1.2686 H 1 UNK 0.0245 17 H8 -3.7313 -1.2875 -0.1928 H 1 UNK 0.0562 18 H9 -3.7431 -0.8976 1.5164 H 1 UNK 0.0562 19 H10 -2.6067 -3.2309 0.3486 H 1 UNK 0.2094 @BOND 1 1 2 2 2 5 6 1 3 5 3 1 4 2 3 am 5 2 4 1 6 4 7 1 7 7 8 1 8 3 9 1 9 4 10 1 10 4 11 1 11 5 12 1 12 5 13 1 13 6 14 1 14 6 15 1 15 6 16 1 16 7 17 1 17 7 18 1 18 8 19 1 @MOLECULE FDBF01848 22 22 0 0 0 SMALL GASTEIGER @ATOM 1 O -1.4680 -2.0390 -1.4040 O.2 1 UNK -0.2755 2 C -0.9400 -1.5200 -0.4130 C.2 1 UNK 0.2171 3 N 0.4330 -1.6080 -0.1590 N.am 1 UNK -0.3181 4 C1 1.1320 -1.0250 0.9840 C.3 1 UNK 0.0001 5 C2 -1.8110 -0.7580 0.6030 C.3 1 UNK 0.0491 6 C3 -1.9640 0.7060 0.2240 C.ar 1 UNK -0.0386 7 C4 -2.1310 1.6420 1.2240 C.ar 1 UNK -0.0581 8 C5 -2.2720 2.9860 0.8760 C.ar 1 UNK -0.0615 9 C6 -2.2410 3.3650 -0.4650 C.ar 1 UNK -0.0617 10 C7 -2.0700 2.4020 -1.4590 C.ar 1 UNK -0.0615 11 C8 -1.9300 1.0580 -1.1110 C.ar 1 UNK -0.0581 12 H 0.9775 -2.1080 -0.8092 H 1 UNK 0.1484 13 H1 0.4298 -0.5130 1.6082 H 1 UNK 0.0426 14 H2 1.8702 -0.3332 0.6356 H 1 UNK 0.0426 15 H3 1.6078 -1.8019 1.5452 H 1 UNK 0.0426 16 H4 -1.3534 -0.8206 1.5682 H 1 UNK 0.0407 17 H5 -2.7834 -1.2045 0.6107 H 1 UNK 0.0407 18 H6 -2.1513 1.3525 2.2143 H 1 UNK 0.0620 19 H7 -2.3992 3.6990 1.6112 H 1 UNK 0.0618 20 H8 -2.3447 4.3590 -0.7224 H 1 UNK 0.0618 21 H9 -2.0470 2.6833 -2.4517 H 1 UNK 0.0618 22 H10 -1.8031 0.3384 -1.8397 H 1 UNK 0.0620 @BOND 1 10 11 ar 2 10 9 ar 3 1 2 2 4 11 6 ar 5 9 8 ar 6 2 3 am 7 2 5 1 8 3 4 1 9 6 5 1 10 6 7 ar 11 8 7 ar 12 3 12 1 13 4 13 1 14 4 14 1 15 4 15 1 16 5 16 1 17 5 17 1 18 7 18 1 19 8 19 1 20 9 20 1 21 10 21 1 22 11 22 1 @MOLECULE FDBF01849 21 21 0 0 0 SMALL GASTEIGER @ATOM 1 N 4.1320 1.7810 -0.2380 N.ar 1 UNK -0.2632 2 C 2.8950 1.7780 -0.7830 C.ar 1 UNK 0.0279 3 C1 1.8910 0.8930 -0.4230 C.ar 1 UNK -0.0389 4 C2 2.1860 -0.0390 0.5550 C.ar 1 UNK -0.0275 5 C3 3.4370 -0.0770 1.1430 C.ar 1 UNK -0.0389 6 C4 4.3710 0.8510 0.7140 C.ar 1 UNK 0.0279 7 O -1.4680 -2.0390 -1.4040 O.2 1 UNK -0.2761 8 C5 -0.9400 -1.5200 -0.4130 C.2 1 UNK 0.2102 9 N1 0.4330 -1.6080 -0.1590 N.am 1 UNK -0.3114 10 C6 1.1320 -1.0250 0.9840 C.3 1 UNK 0.0369 11 C7 -1.8110 -0.7580 0.6030 C.3 1 UNK 0.0122 12 H 2.6853 2.4777 -1.5120 H 1 UNK 0.0829 13 H1 0.9602 0.9282 -0.8672 H 1 UNK 0.0636 14 H2 3.6656 -0.7698 1.8729 H 1 UNK 0.0636 15 H3 5.3073 0.8316 1.1476 H 1 UNK 0.0829 16 H4 0.9775 -2.1080 -0.8092 H 1 UNK 0.1490 17 H5 1.5992 -1.8102 1.5409 H 1 UNK 0.0512 18 H6 0.4134 -0.5032 1.5809 H 1 UNK 0.0512 19 H7 -2.8311 -0.7730 0.2803 H 1 UNK 0.0322 20 H8 -1.4738 0.2551 0.6728 H 1 UNK 0.0322 21 H9 -1.7333 -1.2267 1.5618 H 1 UNK 0.0322 @BOND 1 7 8 2 2 2 3 ar 3 2 1 ar 4 3 4 ar 5 8 9 am 6 8 11 1 7 1 6 ar 8 9 10 1 9 4 10 1 10 4 5 ar 11 6 5 ar 12 2 12 1 13 3 13 1 14 5 14 1 15 6 15 1 16 9 16 1 17 10 17 1 18 10 18 1 19 11 19 1 20 11 20 1 21 11 21 1 @MOLECULE FDBF01850 26 26 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 0.2224 3 N 0.4330 -1.6080 -0.1590 N.am 1 UNK -0.3178 4 C1 1.1320 -1.0250 0.9840 C.3 1 UNK 0.0001 5 C2 -1.8110 -0.7580 0.6030 C.3 1 UNK 0.0835 6 C3 -1.9640 0.7060 0.2240 C.ar 1 UNK -0.0334 7 C4 -2.1310 1.6420 1.2240 C.ar 1 UNK -0.0578 8 C5 -2.2720 2.9860 0.8760 C.ar 1 UNK -0.0615 9 C6 -2.2410 3.3650 -0.4650 C.ar 1 UNK -0.0617 10 C7 -2.0700 2.4020 -1.4590 C.ar 1 UNK -0.0615 11 C8 -1.9300 1.0580 -1.1110 C.ar 1 UNK -0.0578 12 C9 -3.2070 -1.3930 0.7340 C.3 1 UNK 0.0593 13 O1 -3.0920 -2.7750 1.0540 O.3 1 UNK -0.3939 14 H 0.9775 -2.1080 -0.8092 H 1 UNK 0.1484 15 H1 0.4298 -0.5130 1.6082 H 1 UNK 0.0426 16 H2 1.8702 -0.3332 0.6356 H 1 UNK 0.0426 17 H3 1.6078 -1.8019 1.5452 H 1 UNK 0.0426 18 H4 -1.3061 -0.8218 1.5442 H 1 UNK 0.0466 19 H5 -2.1513 1.3525 2.2143 H 1 UNK 0.0621 20 H6 -2.3992 3.6990 1.6112 H 1 UNK 0.0618 21 H7 -2.3447 4.3590 -0.7224 H 1 UNK 0.0618 22 H8 -2.0470 2.6833 -2.4517 H 1 UNK 0.0618 23 H9 -1.8031 0.3384 -1.8397 H 1 UNK 0.0621 24 H10 -3.7313 -1.2875 -0.1928 H 1 UNK 0.0568 25 H11 -3.7431 -0.8976 1.5164 H 1 UNK 0.0568 26 H12 -2.6067 -3.2309 0.3486 H 1 UNK 0.2094 @BOND 1 10 11 ar 2 10 9 ar 3 1 2 2 4 11 6 ar 5 9 8 ar 6 2 3 am 7 2 5 1 8 3 4 1 9 6 5 1 10 6 7 ar 11 5 12 1 12 12 13 1 13 8 7 ar 14 3 14 1 15 4 15 1 16 4 16 1 17 4 17 1 18 5 18 1 19 7 19 1 20 8 20 1 21 9 21 1 22 10 22 1 23 11 23 1 24 12 24 1 25 12 25 1 26 13 26 1 @MOLECULE FDBF01851 23 24 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.9890 0.7670 -0.1610 C.3 1 UNK -0.0147 2 C1 4.8530 0.7980 1.3790 C.3 1 UNK -0.0359 3 C2 4.0660 2.1140 1.4960 C.3 1 UNK -0.0470 4 C3 2.8840 1.7010 0.5990 C.3 1 UNK -0.0404 5 C4 3.6250 1.2730 -0.6890 C.3 1 UNK -0.0450 6 C5 2.5770 0.4130 1.3070 C.3 1 UNK -0.0499 7 C6 3.7180 -0.1150 1.7520 C.3 1 UNK -0.0496 8 O 5.7200 -0.3920 -2.1530 O.3 1 UNK -0.3947 9 C7 5.4560 -0.5820 -0.7580 C.3 1 UNK 0.0473 10 H 5.7909 1.3975 -0.4841 H 1 UNK 0.0326 11 H1 5.7697 0.6203 1.9015 H 1 UNK 0.0304 12 H2 3.7644 2.3234 2.5010 H 1 UNK 0.0271 13 H3 4.5847 3.0097 1.2250 H 1 UNK 0.0271 14 H4 2.0720 2.3761 0.4268 H 1 UNK 0.0301 15 H5 3.0959 0.4925 -1.1946 H 1 UNK 0.0271 16 H6 3.7189 2.0653 -1.4019 H 1 UNK 0.0271 17 H7 2.1065 -0.2673 0.6282 H 1 UNK 0.0268 18 H8 1.9170 0.5980 2.1287 H 1 UNK 0.0268 19 H9 3.8678 -1.0758 1.3054 H 1 UNK 0.0268 20 H10 3.6762 -0.2270 2.8153 H 1 UNK 0.0268 21 H11 6.0144 -1.2298 -2.5434 H 1 UNK 0.2094 22 H12 6.3469 -0.9073 -0.2627 H 1 UNK 0.0560 23 H13 4.6975 -1.3249 -0.6253 H 1 UNK 0.0560 @BOND 1 8 9 1 2 9 1 1 3 5 1 1 4 5 4 1 5 1 2 1 6 4 6 1 7 4 3 1 8 6 7 1 9 2 3 1 10 2 7 1 11 1 10 1 12 2 11 1 13 3 12 1 14 3 13 1 15 4 14 1 16 5 15 1 17 5 16 1 18 6 17 1 19 6 18 1 20 7 19 1 21 7 20 1 22 8 21 1 23 9 22 1 24 9 23 1 @MOLECULE FDBF01852 26 27 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.4080 -1.7070 -0.5960 C.3 1 UNK -0.0387 2 C1 4.9890 0.7670 -0.1610 C.3 1 UNK -0.0121 3 C2 4.8530 0.7980 1.3790 C.3 1 UNK -0.0356 4 C3 4.0660 2.1140 1.4960 C.3 1 UNK -0.0470 5 C4 2.8840 1.7010 0.5990 C.3 1 UNK -0.0404 6 C5 3.6250 1.2730 -0.6890 C.3 1 UNK -0.0448 7 C6 2.5770 0.4130 1.3070 C.3 1 UNK -0.0499 8 C7 3.7180 -0.1150 1.7520 C.3 1 UNK -0.0496 9 O 5.7200 -0.3920 -2.1530 O.3 1 UNK -0.3918 10 C8 5.4560 -0.5820 -0.7580 C.3 1 UNK 0.0555 11 H 4.7859 -2.6111 -1.0259 H 1 UNK 0.0255 12 H1 3.5035 -1.4262 -1.0939 H 1 UNK 0.0255 13 H2 4.2093 -1.8624 0.4439 H 1 UNK 0.0255 14 H3 5.7909 1.3975 -0.4841 H 1 UNK 0.0328 15 H4 5.7697 0.6203 1.9015 H 1 UNK 0.0304 16 H5 3.7644 2.3234 2.5010 H 1 UNK 0.0271 17 H6 4.5847 3.0097 1.2250 H 1 UNK 0.0271 18 H7 2.0720 2.3761 0.4268 H 1 UNK 0.0301 19 H8 3.0959 0.4925 -1.1946 H 1 UNK 0.0271 20 H9 3.7189 2.0653 -1.4019 H 1 UNK 0.0271 21 H10 2.1065 -0.2673 0.6282 H 1 UNK 0.0268 22 H11 1.9170 0.5980 2.1287 H 1 UNK 0.0268 23 H12 3.8678 -1.0758 1.3054 H 1 UNK 0.0268 24 H13 3.6762 -0.2270 2.8153 H 1 UNK 0.0268 25 H14 6.0144 -1.2298 -2.5434 H 1 UNK 0.2098 26 H15 6.3325 -0.8870 -0.2254 H 1 UNK 0.0593 @BOND 1 9 10 1 2 10 1 1 3 10 2 1 4 6 2 1 5 6 5 1 6 2 3 1 7 5 7 1 8 5 4 1 9 7 8 1 10 3 4 1 11 3 8 1 12 1 11 1 13 1 12 1 14 1 13 1 15 2 14 1 16 3 15 1 17 4 16 1 18 4 17 1 19 5 18 1 20 6 19 1 21 6 20 1 22 7 21 1 23 7 22 1 24 8 23 1 25 8 24 1 26 9 25 1 27 10 26 1 @MOLECULE FDBF01853 29 30 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.2730 -1.5860 -1.6310 C.3 1 UNK -0.0629 2 C1 4.4080 -1.7070 -0.5960 C.3 1 UNK -0.0294 3 C2 4.9890 0.7670 -0.1610 C.3 1 UNK -0.0119 4 C3 4.8530 0.7980 1.3790 C.3 1 UNK -0.0356 5 C4 4.0660 2.1140 1.4960 C.3 1 UNK -0.0470 6 C5 2.8840 1.7010 0.5990 C.3 1 UNK -0.0404 7 C6 3.6250 1.2730 -0.6890 C.3 1 UNK -0.0448 8 C7 2.5770 0.4130 1.3070 C.3 1 UNK -0.0499 9 C8 3.7180 -0.1150 1.7520 C.3 1 UNK -0.0496 10 O 5.7200 -0.3920 -2.1530 O.3 1 UNK -0.3915 11 C9 5.4560 -0.5820 -0.7580 C.3 1 UNK 0.0581 12 H 2.5713 -2.3805 -1.4853 H 1 UNK 0.0231 13 H1 3.6821 -1.6479 -2.6178 H 1 UNK 0.0231 14 H2 2.7775 -0.6456 -1.5087 H 1 UNK 0.0231 15 H3 4.8927 -2.6525 -0.7226 H 1 UNK 0.0287 16 H4 3.9780 -1.6225 0.3801 H 1 UNK 0.0287 17 H5 5.7909 1.3975 -0.4841 H 1 UNK 0.0328 18 H6 5.7697 0.6203 1.9015 H 1 UNK 0.0304 19 H7 3.7644 2.3234 2.5010 H 1 UNK 0.0271 20 H8 4.5847 3.0097 1.2250 H 1 UNK 0.0271 21 H9 2.0720 2.3761 0.4268 H 1 UNK 0.0301 22 H10 3.0959 0.4925 -1.1946 H 1 UNK 0.0271 23 H11 3.7189 2.0653 -1.4019 H 1 UNK 0.0271 24 H12 2.1065 -0.2673 0.6282 H 1 UNK 0.0268 25 H13 1.9170 0.5980 2.1287 H 1 UNK 0.0268 26 H14 3.8678 -1.0758 1.3054 H 1 UNK 0.0268 27 H15 3.6762 -0.2270 2.8153 H 1 UNK 0.0268 28 H16 6.0144 -1.2298 -2.5434 H 1 UNK 0.2098 29 H17 6.3325 -0.8870 -0.2254 H 1 UNK 0.0596 @BOND 1 10 11 1 2 1 2 1 3 11 2 1 4 11 3 1 5 7 3 1 6 7 6 1 7 3 4 1 8 6 8 1 9 6 5 1 10 8 9 1 11 4 5 1 12 4 9 1 13 1 12 1 14 1 13 1 15 1 14 1 16 2 15 1 17 2 16 1 18 3 17 1 19 4 18 1 20 5 19 1 21 5 20 1 22 6 21 1 23 7 22 1 24 7 23 1 25 8 24 1 26 8 25 1 27 9 26 1 28 9 27 1 29 10 28 1 30 11 29 1 @MOLECULE FDBF01854 22 22 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.2730 -1.5860 -1.6310 C.3 1 UNK -0.0626 2 C1 6.7540 -0.9930 -0.0600 C.ar 1 UNK -0.0192 3 C2 7.9890 -0.6110 -0.5930 C.ar 1 UNK -0.0561 4 C3 9.1760 -0.9780 0.0460 C.ar 1 UNK -0.0614 5 C4 9.1320 -1.7310 1.2220 C.ar 1 UNK -0.0617 6 C5 7.9000 -2.1180 1.7560 C.ar 1 UNK -0.0614 7 C6 6.7150 -1.7510 1.1140 C.ar 1 UNK -0.0561 8 C7 4.4080 -1.7070 -0.5960 C.3 1 UNK -0.0255 9 O 5.7200 -0.3920 -2.1530 O.3 1 UNK -0.3872 10 C8 5.4560 -0.5820 -0.7580 C.3 1 UNK 0.0799 11 H 2.5713 -2.3805 -1.4853 H 1 UNK 0.0231 12 H1 3.6821 -1.6479 -2.6178 H 1 UNK 0.0231 13 H2 2.7775 -0.6456 -1.5087 H 1 UNK 0.0231 14 H3 8.0238 -0.0556 -1.4621 H 1 UNK 0.0621 15 H4 10.0851 -0.6929 -0.3506 H 1 UNK 0.0618 16 H5 10.0082 -2.0011 1.6957 H 1 UNK 0.0618 17 H6 7.8657 -2.6747 2.6243 H 1 UNK 0.0618 18 H7 5.8064 -2.0408 1.5082 H 1 UNK 0.0621 19 H8 4.8927 -2.6525 -0.7226 H 1 UNK 0.0291 20 H9 3.9780 -1.6225 0.3801 H 1 UNK 0.0291 21 H10 4.9020 -0.1310 -2.6043 H 1 UNK 0.2102 22 H11 5.0841 0.3232 -0.3253 H 1 UNK 0.0643 @BOND 1 9 10 1 2 1 8 1 3 10 8 1 4 10 2 1 5 3 2 ar 6 3 4 ar 7 2 7 ar 8 4 5 ar 9 7 6 ar 10 5 6 ar 11 1 11 1 12 1 12 1 13 1 13 1 14 3 14 1 15 4 15 1 16 5 16 1 17 6 17 1 18 7 18 1 19 8 19 1 20 8 20 1 21 9 21 1 22 10 22 1 @MOLECULE FDBF01855 21 22 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.7420 -1.0710 0.0230 C.ar 1 UNK 0.0560 2 C1 -2.1590 -2.2240 -0.6450 C.ar 1 UNK -0.0386 3 C2 -3.5140 -2.4300 -0.9080 C.ar 1 UNK -0.0599 4 C3 -4.4540 -1.4830 -0.5030 C.ar 1 UNK -0.0616 5 C4 -4.0410 -0.3310 0.1650 C.ar 1 UNK -0.0599 6 C5 -2.6860 -0.1250 0.4280 C.ar 1 UNK -0.0386 7 O 0.4590 -3.0950 0.1720 O.2 1 UNK -0.2732 8 C6 0.5410 -1.9200 0.4970 C.2 1 UNK 0.2450 9 N -0.3560 -0.8610 0.2920 N.am 1 UNK -0.1877 10 N1 0.1860 0.3510 0.7850 N.am 1 UNK -0.2268 11 C7 1.3510 0.1040 1.5270 C.2 1 UNK 0.2384 12 O1 2.0820 0.8810 2.1250 O.2 1 UNK -0.2738 13 C8 1.6510 -1.3670 1.3600 C.3 1 UNK 0.1038 14 H -1.4638 -2.9253 -0.9449 H 1 UNK 0.0637 15 H1 -3.8202 -3.2828 -1.4020 H 1 UNK 0.0618 16 H2 -5.4560 -1.6349 -0.6978 H 1 UNK 0.0618 17 H3 -4.7372 0.3693 0.4649 H 1 UNK 0.0618 18 H4 -2.3811 0.7279 0.9226 H 1 UNK 0.0637 19 H5 -0.2008 1.2427 0.6288 H 1 UNK 0.1734 20 H6 2.5979 -1.5017 0.8802 H 1 UNK 0.0454 21 H7 1.7012 -1.8676 2.3043 H 1 UNK 0.0454 @BOND 1 3 2 ar 2 3 4 ar 3 2 1 ar 4 4 5 ar 5 1 9 1 6 1 6 ar 7 5 6 ar 8 7 8 2 9 9 8 am 10 9 10 1 11 8 13 1 12 10 11 am 13 13 11 1 14 11 12 2 15 2 14 1 16 3 15 1 17 4 16 1 18 5 17 1 19 6 18 1 20 10 19 1 21 13 20 1 22 13 21 1 @MOLECULE FDBF01856 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.0070 -1.5890 0.7150 C.3 1 UNK -0.0454 2 O 0.4590 -3.0950 0.1720 O.2 1 UNK -0.2715 3 C1 0.5410 -1.9200 0.4970 C.2 1 UNK 0.2636 4 N -0.3560 -0.8610 0.2920 N.am 1 UNK -0.0877 5 N1 0.1860 0.3510 0.7850 N.am 1 UNK -0.0877 6 C2 1.3510 0.1040 1.5270 C.2 1 UNK 0.2636 7 O1 2.0820 0.8810 2.1250 O.2 1 UNK -0.2715 8 C3 1.6510 -1.3670 1.3600 C.3 1 UNK 0.1153 9 H 3.1856 -2.6390 0.6126 H 1 UNK 0.0242 10 H1 3.7690 -1.1557 1.3286 H 1 UNK 0.0242 11 H2 3.0222 -1.1287 -0.2508 H 1 UNK 0.0242 12 H3 1.6938 -1.8611 2.3081 H 1 UNK 0.0489 @BOND 1 2 3 2 2 4 3 1 3 4 5 2 4 3 8 1 5 1 8 1 6 5 6 1 7 8 6 1 8 6 7 2 9 1 9 1 10 1 10 1 11 1 11 1 12 8 12 1 @MOLECULE FDBF01857 31 33 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.1220 1.6420 0.2570 C.ar 1 UNK 0.0566 2 C1 0.3170 2.7920 0.9170 C.ar 1 UNK -0.0386 3 C2 0.0170 4.0530 0.4010 C.ar 1 UNK -0.0599 4 C3 -0.7230 4.1670 -0.7760 C.ar 1 UNK -0.0616 5 C4 -1.1630 3.0200 -1.4370 C.ar 1 UNK -0.0599 6 C5 -0.8630 1.7590 -0.9210 C.ar 1 UNK -0.0386 7 C6 -1.7420 -1.0710 0.0230 C.ar 1 UNK 0.0566 8 C7 -2.1590 -2.2240 -0.6450 C.ar 1 UNK -0.0386 9 C8 -3.5140 -2.4300 -0.9080 C.ar 1 UNK -0.0599 10 C9 -4.4540 -1.4830 -0.5030 C.ar 1 UNK -0.0616 11 C10 -4.0410 -0.3310 0.1650 C.ar 1 UNK -0.0599 12 C11 -2.6860 -0.1250 0.4280 C.ar 1 UNK -0.0386 13 O 0.4590 -3.0950 0.1720 O.2 1 UNK -0.2732 14 C12 0.5410 -1.9200 0.4970 C.2 1 UNK 0.2455 15 N -0.3560 -0.8610 0.2920 N.am 1 UNK -0.1806 16 N1 0.1860 0.3510 0.7850 N.am 1 UNK -0.1806 17 C13 1.3510 0.1040 1.5270 C.2 1 UNK 0.2455 18 O1 2.0820 0.8810 2.1250 O.2 1 UNK -0.2732 19 C14 1.6510 -1.3670 1.3600 C.3 1 UNK 0.1044 20 H 0.8643 2.7088 1.7880 H 1 UNK 0.0637 21 H1 0.3425 4.9015 0.8901 H 1 UNK 0.0618 22 H2 -0.9449 5.0998 -1.1577 H 1 UNK 0.0618 23 H3 -1.7105 3.1043 -2.3078 H 1 UNK 0.0618 24 H4 -1.1892 0.9112 -1.4107 H 1 UNK 0.0637 25 H5 -1.4638 -2.9253 -0.9449 H 1 UNK 0.0637 26 H6 -3.8202 -3.2828 -1.4020 H 1 UNK 0.0618 27 H7 -5.4560 -1.6349 -0.6978 H 1 UNK 0.0618 28 H8 -4.7372 0.3693 0.4649 H 1 UNK 0.0618 29 H9 -2.3811 0.7279 0.9226 H 1 UNK 0.0637 30 H10 2.5979 -1.5017 0.8802 H 1 UNK 0.0455 31 H11 1.7012 -1.8676 2.3043 H 1 UNK 0.0455 @BOND 1 5 6 ar 2 5 4 ar 3 6 1 ar 4 9 8 ar 5 9 10 ar 6 4 3 ar 7 8 7 ar 8 10 11 ar 9 7 15 1 10 7 12 ar 11 11 12 ar 12 13 14 2 13 1 16 1 14 1 2 ar 15 15 14 am 16 15 16 1 17 3 2 ar 18 14 19 1 19 16 17 am 20 19 17 1 21 17 18 2 22 2 20 1 23 3 21 1 24 4 22 1 25 5 23 1 26 6 24 1 27 8 25 1 28 9 26 1 29 10 27 1 30 11 28 1 31 12 29 1 32 19 30 1 33 19 31 1 @MOLECULE FDBF01858 24 25 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.7420 -1.0710 0.0230 C.ar 1 UNK 0.0560 2 C1 -2.1590 -2.2240 -0.6450 C.ar 1 UNK -0.0386 3 C2 -3.5140 -2.4300 -0.9080 C.ar 1 UNK -0.0599 4 C3 -4.4540 -1.4830 -0.5030 C.ar 1 UNK -0.0616 5 C4 -4.0410 -0.3310 0.1650 C.ar 1 UNK -0.0599 6 C5 -2.6860 -0.1250 0.4280 C.ar 1 UNK -0.0386 7 C6 3.0070 -1.5890 0.7150 C.3 1 UNK -0.0455 8 O 0.4590 -3.0950 0.1720 O.2 1 UNK -0.2729 9 C7 0.5410 -1.9200 0.4970 C.2 1 UNK 0.2479 10 N -0.3560 -0.8610 0.2920 N.am 1 UNK -0.1875 11 N1 0.1860 0.3510 0.7850 N.am 1 UNK -0.2266 12 C8 1.3510 0.1040 1.5270 C.2 1 UNK 0.2413 13 O1 2.0820 0.8810 2.1250 O.2 1 UNK -0.2735 14 C9 1.6510 -1.3670 1.3600 C.3 1 UNK 0.1122 15 H -1.4638 -2.9253 -0.9449 H 1 UNK 0.0637 16 H1 -3.8202 -3.2828 -1.4020 H 1 UNK 0.0618 17 H2 -5.4560 -1.6349 -0.6978 H 1 UNK 0.0618 18 H3 -4.7372 0.3693 0.4649 H 1 UNK 0.0618 19 H4 -2.3811 0.7279 0.9226 H 1 UNK 0.0637 20 H5 3.1856 -2.6390 0.6126 H 1 UNK 0.0242 21 H6 3.7690 -1.1557 1.3286 H 1 UNK 0.0242 22 H7 3.0222 -1.1287 -0.2508 H 1 UNK 0.0242 23 H8 -0.2008 1.2427 0.6288 H 1 UNK 0.1734 24 H9 1.6938 -1.8611 2.3081 H 1 UNK 0.0488 @BOND 1 3 2 ar 2 3 4 ar 3 2 1 ar 4 4 5 ar 5 1 10 1 6 1 6 ar 7 5 6 ar 8 8 9 2 9 10 9 am 10 10 11 1 11 9 14 1 12 7 14 1 13 11 12 am 14 14 12 1 15 12 13 2 16 2 15 1 17 3 16 1 18 4 17 1 19 5 18 1 20 6 19 1 21 7 20 1 22 7 21 1 23 7 22 1 24 11 23 1 25 14 24 1 @MOLECULE FDBF01859 24 25 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.1220 1.6420 0.2570 C.ar 1 UNK 0.0560 2 C1 0.3170 2.7920 0.9170 C.ar 1 UNK -0.0386 3 C2 0.0170 4.0530 0.4010 C.ar 1 UNK -0.0599 4 C3 -0.7230 4.1670 -0.7760 C.ar 1 UNK -0.0616 5 C4 -1.1630 3.0200 -1.4370 C.ar 1 UNK -0.0599 6 C5 -0.8630 1.7590 -0.9210 C.ar 1 UNK -0.0386 7 C6 3.0070 -1.5890 0.7150 C.3 1 UNK -0.0455 8 O 0.4590 -3.0950 0.1720 O.2 1 UNK -0.2735 9 C7 0.5410 -1.9200 0.4970 C.2 1 UNK 0.2413 10 N -0.3560 -0.8610 0.2920 N.am 1 UNK -0.2266 11 N1 0.1860 0.3510 0.7850 N.am 1 UNK -0.1875 12 C8 1.3510 0.1040 1.5270 C.2 1 UNK 0.2479 13 O1 2.0820 0.8810 2.1250 O.2 1 UNK -0.2729 14 C9 1.6510 -1.3670 1.3600 C.3 1 UNK 0.1122 15 H 0.8643 2.7088 1.7880 H 1 UNK 0.0637 16 H1 0.3425 4.9015 0.8901 H 1 UNK 0.0618 17 H2 -0.9449 5.0998 -1.1577 H 1 UNK 0.0618 18 H3 -1.7105 3.1043 -2.3078 H 1 UNK 0.0618 19 H4 -1.1892 0.9112 -1.4107 H 1 UNK 0.0637 20 H5 3.1856 -2.6390 0.6126 H 1 UNK 0.0242 21 H6 3.7690 -1.1557 1.3286 H 1 UNK 0.0242 22 H7 3.0222 -1.1287 -0.2508 H 1 UNK 0.0242 23 H8 -1.2388 -0.9482 -0.1349 H 1 UNK 0.1734 24 H9 1.6938 -1.8611 2.3081 H 1 UNK 0.0488 @BOND 1 5 6 ar 2 5 4 ar 3 6 1 ar 4 4 3 ar 5 8 9 2 6 1 11 1 7 1 2 ar 8 10 9 am 9 10 11 1 10 3 2 ar 11 9 14 1 12 7 14 1 13 11 12 am 14 14 12 1 15 12 13 2 16 2 15 1 17 3 16 1 18 4 17 1 19 5 18 1 20 6 19 1 21 7 20 1 22 7 21 1 23 7 22 1 24 10 23 1 25 14 24 1 @MOLECULE FDBF01860 15 15 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.0070 -1.5890 0.7150 C.3 1 UNK -0.0361 2 O 0.4590 -3.0950 0.1720 O.2 1 UNK -0.2715 3 C1 0.5410 -1.9200 0.4970 C.2 1 UNK 0.2639 4 N -0.3560 -0.8610 0.2920 N.am 1 UNK -0.0877 5 N1 0.1860 0.3510 0.7850 N.am 1 UNK -0.0877 6 C2 1.3510 0.1040 1.5270 C.2 1 UNK 0.2639 7 O1 2.0820 0.8810 2.1250 O.2 1 UNK -0.2715 8 C3 1.6510 -1.3670 1.3600 C.3 1 UNK 0.1178 9 C4 3.1110 -0.8720 -0.6310 C.3 1 UNK -0.0641 10 H 3.7679 -1.2152 1.3678 H 1 UNK 0.0274 11 H1 3.1312 -2.6384 0.5469 H 1 UNK 0.0274 12 H2 1.6938 -1.8611 2.3081 H 1 UNK 0.0491 13 H3 2.9893 0.1809 -0.4846 H 1 UNK 0.0230 14 H4 2.3458 -1.2317 -1.2868 H 1 UNK 0.0230 15 H5 4.0707 -1.0633 -1.0638 H 1 UNK 0.0230 @BOND 1 9 1 1 2 2 3 2 3 4 3 1 4 4 5 2 5 3 8 1 6 1 8 1 7 5 6 1 8 8 6 1 9 6 7 2 10 1 10 1 11 1 11 1 12 8 12 1 13 9 13 1 14 9 14 1 15 9 15 1 @MOLECULE FDBF01861 34 36 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.1220 1.6420 0.2570 C.ar 1 UNK 0.0566 2 C1 0.3170 2.7920 0.9170 C.ar 1 UNK -0.0386 3 C2 0.0170 4.0530 0.4010 C.ar 1 UNK -0.0599 4 C3 -0.7230 4.1670 -0.7760 C.ar 1 UNK -0.0616 5 C4 -1.1630 3.0200 -1.4370 C.ar 1 UNK -0.0599 6 C5 -0.8630 1.7590 -0.9210 C.ar 1 UNK -0.0386 7 C6 -1.7420 -1.0710 0.0230 C.ar 1 UNK 0.0566 8 C7 -2.1590 -2.2240 -0.6450 C.ar 1 UNK -0.0386 9 C8 -3.5140 -2.4300 -0.9080 C.ar 1 UNK -0.0599 10 C9 -4.4540 -1.4830 -0.5030 C.ar 1 UNK -0.0616 11 C10 -4.0410 -0.3310 0.1650 C.ar 1 UNK -0.0599 12 C11 -2.6860 -0.1250 0.4280 C.ar 1 UNK -0.0386 13 C12 3.0070 -1.5890 0.7150 C.3 1 UNK -0.0455 14 O 0.4590 -3.0950 0.1720 O.2 1 UNK -0.2729 15 C13 0.5410 -1.9200 0.4970 C.2 1 UNK 0.2484 16 N -0.3560 -0.8610 0.2920 N.am 1 UNK -0.1804 17 N1 0.1860 0.3510 0.7850 N.am 1 UNK -0.1804 18 C14 1.3510 0.1040 1.5270 C.2 1 UNK 0.2484 19 O1 2.0820 0.8810 2.1250 O.2 1 UNK -0.2729 20 C15 1.6510 -1.3670 1.3600 C.3 1 UNK 0.1128 21 H 0.8643 2.7088 1.7880 H 1 UNK 0.0637 22 H1 0.3425 4.9015 0.8901 H 1 UNK 0.0618 23 H2 -0.9449 5.0998 -1.1577 H 1 UNK 0.0618 24 H3 -1.7105 3.1043 -2.3078 H 1 UNK 0.0618 25 H4 -1.1892 0.9112 -1.4107 H 1 UNK 0.0637 26 H5 -1.4638 -2.9253 -0.9449 H 1 UNK 0.0637 27 H6 -3.8202 -3.2828 -1.4020 H 1 UNK 0.0618 28 H7 -5.4560 -1.6349 -0.6978 H 1 UNK 0.0618 29 H8 -4.7372 0.3693 0.4649 H 1 UNK 0.0618 30 H9 -2.3811 0.7279 0.9226 H 1 UNK 0.0637 31 H10 3.1856 -2.6390 0.6126 H 1 UNK 0.0242 32 H11 3.7690 -1.1557 1.3286 H 1 UNK 0.0242 33 H12 3.0222 -1.1287 -0.2508 H 1 UNK 0.0242 34 H13 1.6938 -1.8611 2.3081 H 1 UNK 0.0488 @BOND 1 5 6 ar 2 5 4 ar 3 6 1 ar 4 9 8 ar 5 9 10 ar 6 4 3 ar 7 8 7 ar 8 10 11 ar 9 7 16 1 10 7 12 ar 11 11 12 ar 12 14 15 2 13 1 17 1 14 1 2 ar 15 16 15 am 16 16 17 1 17 3 2 ar 18 15 20 1 19 13 20 1 20 17 18 am 21 20 18 1 22 18 19 2 23 2 21 1 24 3 22 1 25 4 23 1 26 5 24 1 27 6 25 1 28 8 26 1 29 9 27 1 30 10 28 1 31 11 29 1 32 12 30 1 33 13 31 1 34 13 32 1 35 13 33 1 36 20 34 1 @MOLECULE FDBF01862 27 28 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.7420 -1.0710 0.0230 C.ar 1 UNK 0.0560 2 C1 -2.1590 -2.2240 -0.6450 C.ar 1 UNK -0.0386 3 C2 -3.5140 -2.4300 -0.9080 C.ar 1 UNK -0.0599 4 C3 -4.4540 -1.4830 -0.5030 C.ar 1 UNK -0.0616 5 C4 -4.0410 -0.3310 0.1650 C.ar 1 UNK -0.0599 6 C5 -2.6860 -0.1250 0.4280 C.ar 1 UNK -0.0386 7 C6 3.0070 -1.5890 0.7150 C.3 1 UNK -0.0362 8 O 0.4590 -3.0950 0.1720 O.2 1 UNK -0.2729 9 C7 0.5410 -1.9200 0.4970 C.2 1 UNK 0.2481 10 N -0.3560 -0.8610 0.2920 N.am 1 UNK -0.1875 11 N1 0.1860 0.3510 0.7850 N.am 1 UNK -0.2266 12 C8 1.3510 0.1040 1.5270 C.2 1 UNK 0.2415 13 O1 2.0820 0.8810 2.1250 O.2 1 UNK -0.2734 14 C9 1.6510 -1.3670 1.3600 C.3 1 UNK 0.1147 15 C10 3.1110 -0.8720 -0.6310 C.3 1 UNK -0.0641 16 H -1.4638 -2.9253 -0.9449 H 1 UNK 0.0637 17 H1 -3.8202 -3.2828 -1.4020 H 1 UNK 0.0618 18 H2 -5.4560 -1.6349 -0.6978 H 1 UNK 0.0618 19 H3 -4.7372 0.3693 0.4649 H 1 UNK 0.0618 20 H4 -2.3811 0.7279 0.9226 H 1 UNK 0.0637 21 H5 3.7679 -1.2152 1.3678 H 1 UNK 0.0274 22 H6 3.1312 -2.6384 0.5469 H 1 UNK 0.0274 23 H7 -0.2008 1.2427 0.6288 H 1 UNK 0.1734 24 H8 1.6938 -1.8611 2.3081 H 1 UNK 0.0490 25 H9 2.9893 0.1809 -0.4846 H 1 UNK 0.0230 26 H10 2.3458 -1.2317 -1.2868 H 1 UNK 0.0230 27 H11 4.0707 -1.0633 -1.0638 H 1 UNK 0.0230 @BOND 1 3 2 ar 2 3 4 ar 3 2 1 ar 4 15 7 1 5 4 5 ar 6 1 10 1 7 1 6 ar 8 5 6 ar 9 8 9 2 10 10 9 am 11 10 11 1 12 9 14 1 13 7 14 1 14 11 12 am 15 14 12 1 16 12 13 2 17 2 16 1 18 3 17 1 19 4 18 1 20 5 19 1 21 6 20 1 22 7 21 1 23 7 22 1 24 11 23 1 25 14 24 1 26 15 25 1 27 15 26 1 28 15 27 1 @MOLECULE FDBF01863 27 28 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.1220 1.6420 0.2570 C.ar 1 UNK 0.0560 2 C1 0.3170 2.7920 0.9170 C.ar 1 UNK -0.0386 3 C2 0.0170 4.0530 0.4010 C.ar 1 UNK -0.0599 4 C3 -0.7230 4.1670 -0.7760 C.ar 1 UNK -0.0616 5 C4 -1.1630 3.0200 -1.4370 C.ar 1 UNK -0.0599 6 C5 -0.8630 1.7590 -0.9210 C.ar 1 UNK -0.0386 7 C6 3.0070 -1.5890 0.7150 C.3 1 UNK -0.0362 8 O 0.4590 -3.0950 0.1720 O.2 1 UNK -0.2734 9 C7 0.5410 -1.9200 0.4970 C.2 1 UNK 0.2415 10 N -0.3560 -0.8610 0.2920 N.am 1 UNK -0.2266 11 N1 0.1860 0.3510 0.7850 N.am 1 UNK -0.1875 12 C8 1.3510 0.1040 1.5270 C.2 1 UNK 0.2481 13 O1 2.0820 0.8810 2.1250 O.2 1 UNK -0.2729 14 C9 1.6510 -1.3670 1.3600 C.3 1 UNK 0.1147 15 C10 3.1110 -0.8720 -0.6310 C.3 1 UNK -0.0641 16 H 0.8643 2.7088 1.7880 H 1 UNK 0.0637 17 H1 0.3425 4.9015 0.8901 H 1 UNK 0.0618 18 H2 -0.9449 5.0998 -1.1577 H 1 UNK 0.0618 19 H3 -1.7105 3.1043 -2.3078 H 1 UNK 0.0618 20 H4 -1.1892 0.9112 -1.4107 H 1 UNK 0.0637 21 H5 3.7679 -1.2152 1.3678 H 1 UNK 0.0274 22 H6 3.1312 -2.6384 0.5469 H 1 UNK 0.0274 23 H7 -1.2388 -0.9482 -0.1349 H 1 UNK 0.1734 24 H8 1.6938 -1.8611 2.3081 H 1 UNK 0.0490 25 H9 2.9893 0.1809 -0.4846 H 1 UNK 0.0230 26 H10 2.3458 -1.2317 -1.2868 H 1 UNK 0.0230 27 H11 4.0707 -1.0633 -1.0638 H 1 UNK 0.0230 @BOND 1 5 6 ar 2 5 4 ar 3 6 1 ar 4 4 3 ar 5 15 7 1 6 8 9 2 7 1 11 1 8 1 2 ar 9 10 9 am 10 10 11 1 11 3 2 ar 12 9 14 1 13 7 14 1 14 11 12 am 15 14 12 1 16 12 13 2 17 2 16 1 18 3 17 1 19 4 18 1 20 5 19 1 21 6 20 1 22 7 21 1 23 7 22 1 24 10 23 1 25 14 24 1 26 15 25 1 27 15 26 1 28 15 27 1 @MOLECULE FDBF01864 21 21 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.0070 -1.5890 0.7150 C.3 1 UNK -0.0333 2 O 0.4590 -3.0950 0.1720 O.2 1 UNK -0.2715 3 C1 0.5410 -1.9200 0.4970 C.2 1 UNK 0.2639 4 N -0.3560 -0.8610 0.2920 N.am 1 UNK -0.0877 5 N1 0.1860 0.3510 0.7850 N.am 1 UNK -0.0877 6 C2 1.3510 0.1040 1.5270 C.2 1 UNK 0.2639 7 O1 2.0820 0.8810 2.1250 O.2 1 UNK -0.2715 8 C3 1.6510 -1.3670 1.3600 C.3 1 UNK 0.1181 9 C4 4.4900 -1.0700 -1.2610 C.3 1 UNK -0.0559 10 C5 4.6090 -0.3310 -2.5840 C.3 1 UNK -0.0653 11 C6 3.1110 -0.8720 -0.6310 C.3 1 UNK -0.0522 12 H 3.7679 -1.2152 1.3678 H 1 UNK 0.0277 13 H1 3.1312 -2.6384 0.5469 H 1 UNK 0.0277 14 H2 1.6938 -1.8611 2.3081 H 1 UNK 0.0491 15 H3 5.2359 -0.7011 -0.5883 H 1 UNK 0.0263 16 H4 4.6277 -2.1148 -1.4463 H 1 UNK 0.0263 17 H5 4.4741 0.7177 -2.4201 H 1 UNK 0.0230 18 H6 3.8589 -0.6858 -3.2595 H 1 UNK 0.0230 19 H7 5.5778 -0.5047 -3.0037 H 1 UNK 0.0230 20 H8 2.3663 -1.2628 -1.2925 H 1 UNK 0.0266 21 H9 2.9612 0.1749 -0.4684 H 1 UNK 0.0266 @BOND 1 10 9 1 2 9 11 1 3 11 1 1 4 2 3 2 5 4 3 1 6 4 5 2 7 3 8 1 8 1 8 1 9 5 6 1 10 8 6 1 11 6 7 2 12 1 12 1 13 1 13 1 14 8 14 1 15 9 15 1 16 9 16 1 17 10 17 1 18 10 18 1 19 10 19 1 20 11 20 1 21 11 21 1 @MOLECULE FDBF01865 37 39 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.1220 1.6420 0.2570 C.ar 1 UNK 0.0566 2 C1 0.3170 2.7920 0.9170 C.ar 1 UNK -0.0386 3 C2 0.0170 4.0530 0.4010 C.ar 1 UNK -0.0599 4 C3 -0.7230 4.1670 -0.7760 C.ar 1 UNK -0.0616 5 C4 -1.1630 3.0200 -1.4370 C.ar 1 UNK -0.0599 6 C5 -0.8630 1.7590 -0.9210 C.ar 1 UNK -0.0386 7 C6 -1.7420 -1.0710 0.0230 C.ar 1 UNK 0.0566 8 C7 -2.1590 -2.2240 -0.6450 C.ar 1 UNK -0.0386 9 C8 -3.5140 -2.4300 -0.9080 C.ar 1 UNK -0.0599 10 C9 -4.4540 -1.4830 -0.5030 C.ar 1 UNK -0.0616 11 C10 -4.0410 -0.3310 0.1650 C.ar 1 UNK -0.0599 12 C11 -2.6860 -0.1250 0.4280 C.ar 1 UNK -0.0386 13 C12 3.0070 -1.5890 0.7150 C.3 1 UNK -0.0362 14 O 0.4590 -3.0950 0.1720 O.2 1 UNK -0.2729 15 C13 0.5410 -1.9200 0.4970 C.2 1 UNK 0.2486 16 N -0.3560 -0.8610 0.2920 N.am 1 UNK -0.1804 17 N1 0.1860 0.3510 0.7850 N.am 1 UNK -0.1804 18 C14 1.3510 0.1040 1.5270 C.2 1 UNK 0.2486 19 O1 2.0820 0.8810 2.1250 O.2 1 UNK -0.2729 20 C15 1.6510 -1.3670 1.3600 C.3 1 UNK 0.1153 21 C16 3.1110 -0.8720 -0.6310 C.3 1 UNK -0.0641 22 H 0.8643 2.7088 1.7880 H 1 UNK 0.0637 23 H1 0.3425 4.9015 0.8901 H 1 UNK 0.0618 24 H2 -0.9449 5.0998 -1.1577 H 1 UNK 0.0618 25 H3 -1.7105 3.1043 -2.3078 H 1 UNK 0.0618 26 H4 -1.1892 0.9112 -1.4107 H 1 UNK 0.0637 27 H5 -1.4638 -2.9253 -0.9449 H 1 UNK 0.0637 28 H6 -3.8202 -3.2828 -1.4020 H 1 UNK 0.0618 29 H7 -5.4560 -1.6349 -0.6978 H 1 UNK 0.0618 30 H8 -4.7372 0.3693 0.4649 H 1 UNK 0.0618 31 H9 -2.3811 0.7279 0.9226 H 1 UNK 0.0637 32 H10 3.7679 -1.2152 1.3678 H 1 UNK 0.0274 33 H11 3.1312 -2.6384 0.5469 H 1 UNK 0.0274 34 H12 1.6938 -1.8611 2.3081 H 1 UNK 0.0490 35 H13 2.9893 0.1809 -0.4846 H 1 UNK 0.0230 36 H14 2.3458 -1.2317 -1.2868 H 1 UNK 0.0230 37 H15 4.0707 -1.0633 -1.0638 H 1 UNK 0.0230 @BOND 1 5 6 ar 2 5 4 ar 3 6 1 ar 4 9 8 ar 5 9 10 ar 6 4 3 ar 7 8 7 ar 8 21 13 1 9 10 11 ar 10 7 16 1 11 7 12 ar 12 11 12 ar 13 14 15 2 14 1 17 1 15 1 2 ar 16 16 15 am 17 16 17 1 18 3 2 ar 19 15 20 1 20 13 20 1 21 17 18 am 22 20 18 1 23 18 19 2 24 2 22 1 25 3 23 1 26 4 24 1 27 5 25 1 28 6 26 1 29 8 27 1 30 9 28 1 31 10 29 1 32 11 30 1 33 12 31 1 34 13 32 1 35 13 33 1 36 20 34 1 37 21 35 1 38 21 36 1 39 21 37 1 @MOLECULE FDBF01866 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.4590 -3.0950 0.1720 O.2 1 UNK -0.2718 2 C 0.5410 -1.9200 0.4970 C.2 1 UNK 0.2608 3 N -0.3560 -0.8610 0.2920 N.am 1 UNK -0.0879 4 N1 0.1860 0.3510 0.7850 N.am 1 UNK -0.0879 5 C1 1.3510 0.1040 1.5270 C.2 1 UNK 0.2608 6 O1 2.0820 0.8810 2.1250 O.2 1 UNK -0.2718 7 C2 1.6510 -1.3670 1.3600 C.3 1 UNK 0.1069 8 H 2.5979 -1.5017 0.8802 H 1 UNK 0.0455 9 H1 1.7012 -1.8676 2.3043 H 1 UNK 0.0455 @BOND 1 1 2 2 2 2 3 1 3 2 7 1 4 3 4 2 5 4 5 1 6 5 6 2 7 5 7 1 8 7 8 1 9 7 9 1 @MOLECULE FDBF01867 14 14 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.8170 0.3910 -0.2860 C.ar 1 UNK -0.0549 2 C1 1.7580 1.3280 0.1020 C.ar 1 UNK -0.0199 3 C2 3.0470 0.9050 0.4270 C.ar 1 UNK 0.1203 4 C3 3.3740 -0.4500 0.3580 C.ar 1 UNK 0.0213 5 C4 2.4130 -1.3800 -0.0350 C.ar 1 UNK 0.1203 6 C5 1.1240 -0.9570 -0.3600 C.ar 1 UNK -0.0199 7 O 2.7320 -2.7020 -0.1020 O.3 1 UNK -0.5066 8 O1 3.9850 1.8130 0.8130 O.3 1 UNK -0.5066 9 H -0.1365 0.7043 -0.5260 H 1 UNK 0.0620 10 H1 1.5092 2.3284 0.1504 H 1 UNK 0.0654 11 H2 4.3275 -0.7635 0.5980 H 1 UNK 0.0691 12 H3 0.4080 -1.6405 -0.6520 H 1 UNK 0.0654 13 H4 3.5976 -2.9867 0.1162 H 1 UNK 0.2921 14 H5 3.7653 2.7227 0.8593 H 1 UNK 0.2921 @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 7 1 8 5 6 ar 9 1 9 1 10 2 10 1 11 4 11 1 12 6 12 1 13 7 13 1 14 8 14 1 @MOLECULE FDBF01868 26 27 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.9190 2.7730 -0.6010 C.3 1 UNK 0.0205 2 C1 -0.7460 3.5260 0.7040 C.3 1 UNK -0.0471 3 O -2.8630 -2.3200 0.3790 O.2 1 UNK -0.2865 4 C2 -2.4240 -1.1980 0.1630 C.2 1 UNK 0.1982 5 C3 -0.9620 -0.9310 0.1170 C.3 1 UNK 0.0458 6 C4 -0.4920 0.3790 -0.1350 C.3 1 UNK 0.0527 7 N -1.4210 1.4260 -0.3430 N.4 1 UNK -0.3461 8 C5 -2.7750 1.1510 -0.2940 C.3 1 UNK 0.0176 9 C6 -3.3290 -0.0450 -0.0640 C.3 1 UNK 0.0607 10 C7 0.9020 0.5670 -0.1650 C.3 1 UNK -0.0375 11 C8 1.7840 -0.4980 0.0450 C.3 1 UNK -0.0598 12 C9 1.2960 -1.7760 0.2920 C.3 1 UNK -0.0610 13 C10 -0.0770 -1.9970 0.3290 C.3 1 UNK -0.0489 14 O1 -5.1630 -1.3770 -0.4600 O.co2 1 UNK -0.5445 15 C11 -4.7890 -0.1460 -0.0500 C.2 1 UNK 0.0767 16 O2 -5.5420 0.7520 0.2840 O.co2 1 UNK -0.5445 17 H -1.6154 3.2969 -1.2218 H 1 UNK 0.0489 18 H1 0.0288 2.7043 -1.0929 H 1 UNK 0.0489 19 H2 -1.6904 3.5987 1.2017 H 1 UNK 0.0247 20 H3 -0.3726 4.5082 0.5022 H 1 UNK 0.0247 21 H4 -0.0529 3.0024 1.3288 H 1 UNK 0.0247 22 H5 -3.4188 1.9424 -0.4494 H 1 UNK 0.0817 23 H6 1.2813 1.5096 -0.3456 H 1 UNK 0.0638 24 H7 2.8025 -0.3342 0.0164 H 1 UNK 0.0618 25 H8 1.9504 -2.5587 0.4475 H 1 UNK 0.0618 26 H9 -0.4433 -2.9442 0.5122 H 1 UNK 0.0625 @BOND 1 1 7 1 2 1 2 1 3 14 15 ar 4 7 8 1 5 7 6 1 6 8 9 1 7 10 6 1 8 10 11 1 9 6 5 1 10 9 15 1 11 9 4 1 12 15 16 ar 13 11 12 1 14 5 4 1 15 5 13 1 16 4 3 2 17 12 13 1 18 1 17 1 19 1 18 1 20 2 19 1 21 2 20 1 22 2 21 1 23 8 22 1 24 10 23 1 25 11 24 1 26 12 25 1 27 13 26 1 @MOLECULE FDBF01869 22 22 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.2080 -0.0830 -0.0010 C.ar 1 UNK -0.0034 2 C1 -0.0000 0.6140 0.0000 C.ar 1 UNK 0.1203 3 C2 1.2080 -0.0830 0.0010 C.ar 1 UNK -0.0199 4 C3 1.2080 -1.4780 0.0000 C.ar 1 UNK -0.0583 5 C4 0.0000 -2.1750 -0.0000 C.ar 1 UNK -0.0613 6 C5 -1.2080 -1.4780 -0.0000 C.ar 1 UNK -0.0549 7 O -0.0010 1.9780 -0.0000 O.3 1 UNK -0.5065 8 C6 -2.5120 0.6450 0.0000 C.3 1 UNK -0.0181 9 C7 -3.3460 0.3530 1.2610 C.3 1 UNK -0.0585 10 C8 -3.3470 0.3540 -1.2600 C.3 1 UNK -0.0585 11 H 2.1017 0.4331 0.0025 H 1 UNK 0.0654 12 H1 2.1017 -1.9941 -0.0007 H 1 UNK 0.0619 13 H2 0.0000 -3.2070 0.0000 H 1 UNK 0.0618 14 H3 -2.1017 -1.9941 0.0007 H 1 UNK 0.0622 15 H4 -0.8128 2.4459 -0.0007 H 1 UNK 0.2921 16 H5 -2.2588 1.6846 0.0003 H 1 UNK 0.0345 17 H6 -3.6109 -0.6835 1.2813 H 1 UNK 0.0235 18 H7 -4.2351 0.9481 1.2463 H 1 UNK 0.0235 19 H8 -2.7716 0.5914 2.1317 H 1 UNK 0.0235 20 H9 -3.6119 -0.6825 -1.2808 H 1 UNK 0.0235 21 H10 -2.7734 0.5931 -2.1311 H 1 UNK 0.0235 22 H11 -4.2361 0.9491 -1.2440 H 1 UNK 0.0235 @BOND 1 10 8 1 2 1 2 ar 3 1 6 ar 4 1 8 1 5 2 7 1 6 2 3 ar 7 4 5 ar 8 4 3 ar 9 5 6 ar 10 8 9 1 11 3 11 1 12 4 12 1 13 5 13 1 14 6 14 1 15 7 15 1 16 8 16 1 17 9 17 1 18 9 18 1 19 9 19 1 20 10 20 1 21 10 21 1 22 10 22 1 @MOLECULE FDBF01870 7 7 0 0 0 SMALL GASTEIGER @ATOM 1 S -0.3000 1.2560 -0.0550 S.2 1 UNK -0.0621 2 C -1.3220 -0.1220 -0.0520 C.ar 1 UNK 0.0884 3 N -0.6910 -1.2760 -0.0230 N.ar 1 UNK -0.1500 4 N1 0.6830 -1.1090 -0.0020 N.ar 1 UNK -0.1500 5 C1 1.0440 0.1730 -0.0150 C.ar 1 UNK 0.0884 6 H -2.3514 -0.0512 -0.0714 H 1 UNK 0.0926 7 H1 2.0270 0.4870 -0.0024 H 1 UNK 0.0926 @BOND 1 1 2 ar 2 1 5 ar 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 2 6 1 7 5 7 1 @MOLECULE FDBF01871 35 38 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.7500 3.2330 2.1490 O.2 1 UNK -0.2735 2 C -0.9170 2.9670 0.9600 C.2 1 UNK 0.2366 3 N -2.0180 3.3790 0.2090 N.am 1 UNK -0.2942 4 C1 -1.9570 3.3520 -1.2420 C.3 1 UNK 0.0909 5 C2 -1.5590 1.9610 -1.6700 C.2 1 UNK 0.2339 6 O1 -2.0220 1.4580 -2.6930 O.2 1 UNK -0.2738 7 N1 -0.5470 1.3950 -0.8730 N.am 1 UNK -0.2826 8 C3 0.1510 2.2620 0.1200 C.3 1 UNK 0.1068 9 C4 1.1540 1.5440 1.0530 C.3 1 UNK 0.0019 10 C5 1.9390 0.5430 0.3020 C.3 1 UNK -0.0153 11 C6 1.3770 -0.1220 -0.7590 C.3 1 UNK 0.0378 12 N2 2.3080 -0.9820 -1.2690 N.4 1 UNK -0.3564 13 C7 3.4740 -0.8910 -0.5370 C.3 1 UNK 0.0470 14 C8 3.2660 0.0650 0.4630 C.3 1 UNK 0.0032 15 C9 4.3170 0.3470 1.3590 C.3 1 UNK -0.0523 16 C10 5.5330 -0.3330 1.2220 C.3 1 UNK -0.0611 17 C11 5.7120 -1.2790 0.2150 C.3 1 UNK -0.0598 18 C12 4.6840 -1.5770 -0.6850 C.3 1 UNK -0.0378 19 C13 -0.0020 0.0670 -1.2870 C.3 1 UNK 0.0559 20 C14 -3.2250 3.8350 0.8780 C.3 1 UNK 0.0037 21 H -1.2319 4.0589 -1.5875 H 1 UNK 0.0560 22 H1 -2.9091 3.6089 -1.6573 H 1 UNK 0.0560 23 H2 0.7526 2.9425 -0.4457 H 1 UNK 0.0600 24 H3 0.6156 1.0528 1.8364 H 1 UNK 0.0337 25 H4 1.8241 2.2705 1.4630 H 1 UNK 0.0337 26 H5 2.1682 -1.5763 -2.0414 H 1 UNK 0.1656 27 H6 4.1915 1.0466 2.1072 H 1 UNK 0.0624 28 H7 6.3063 -0.1311 1.8749 H 1 UNK 0.0618 29 H8 6.6173 -1.7674 0.1320 H 1 UNK 0.0618 30 H9 4.8134 -2.2778 -1.4315 H 1 UNK 0.0638 31 H10 0.0203 0.0138 -2.3554 H 1 UNK 0.0529 32 H11 -0.6312 -0.7024 -0.8908 H 1 UNK 0.0529 33 H12 -3.0858 3.7856 1.9377 H 1 UNK 0.0429 34 H13 -4.0466 3.2099 0.5967 H 1 UNK 0.0429 35 H14 -3.4313 4.8453 0.5921 H 1 UNK 0.0429 @BOND 1 1 2 2 2 2 3 am 3 2 8 1 4 3 4 1 5 3 20 1 6 4 5 1 7 5 6 2 8 5 7 am 9 7 8 1 10 7 19 1 11 8 9 1 12 9 10 1 13 10 11 1 14 10 14 1 15 11 12 1 16 11 19 1 17 12 13 1 18 13 14 1 19 13 18 1 20 14 15 1 21 15 16 1 22 16 17 1 23 17 18 1 24 4 21 1 25 4 22 1 26 8 23 1 27 9 24 1 28 9 25 1 29 12 26 1 30 15 27 1 31 16 28 1 32 17 29 1 33 18 30 1 34 19 31 1 35 19 32 1 36 20 33 1 37 20 34 1 38 20 35 1 @MOLECULE FDBF01872 12 11 0 0 0 SMALL GASTEIGER @ATOM 1 S 2.5630 2.5310 -0.3250 S.3 1 UNK -0.1315 2 C 1.9460 1.1110 0.3560 C.2 1 UNK 0.0520 3 N 2.5430 -0.1630 0.2700 N.2 1 UNK -0.2854 4 C1 3.8010 -0.4380 -0.4310 C.3 1 UNK 0.0374 5 C2 3.5580 -0.8370 -1.8720 C.3 1 UNK -0.0455 6 H 1.7291 3.5680 -0.0442 H 1 UNK 0.1080 7 H1 1.0586 1.1834 0.8779 H 1 UNK 0.0897 8 H2 4.4093 0.4421 -0.4118 H 1 UNK 0.0505 9 H3 4.2906 -1.2504 0.0642 H 1 UNK 0.0505 10 H4 3.0681 -0.0365 -2.3860 H 1 UNK 0.0247 11 H5 2.9404 -1.7103 -1.9010 H 1 UNK 0.0247 12 H6 4.4938 -1.0460 -2.3469 H 1 UNK 0.0247 @BOND 1 5 4 1 2 4 3 1 3 1 2 1 4 3 2 2 5 1 6 1 6 2 7 1 7 4 8 1 8 4 9 1 9 5 10 1 10 5 11 1 11 5 12 1 @MOLECULE FDBF01873 21 20 0 0 0 SMALL GASTEIGER @ATOM 1 S 2.5630 2.5310 -0.3250 S.3 1 UNK -0.1291 2 C 1.9460 1.1110 0.3560 C.3 1 UNK 0.0127 3 N 2.5430 -0.1630 0.2700 N.4 1 UNK 0.2421 4 C1 3.8010 -0.4380 -0.4310 C.3 1 UNK -0.0340 5 C2 3.5580 -0.8370 -1.8720 C.3 1 UNK -0.0244 6 C3 1.9370 -1.3540 0.8700 C.3 1 UNK -0.0340 7 C4 2.4360 -1.5800 2.2820 C.3 1 UNK -0.0244 8 H 1.7291 3.5680 -0.0442 H 1 UNK 0.1067 9 H1 0.9697 0.9953 -0.0664 H 1 UNK 0.0935 10 H2 2.0962 1.3196 1.3947 H 1 UNK 0.0935 11 H3 2.3294 0.8314 0.3471 H 1 UNK 0.2042 12 H4 4.4093 0.4421 -0.4118 H 1 UNK 0.0812 13 H5 4.2906 -1.2504 0.0642 H 1 UNK 0.0812 14 H6 3.0681 -0.0365 -2.3860 H 1 UNK 0.0281 15 H7 2.9404 -1.7103 -1.9010 H 1 UNK 0.0281 16 H8 4.4938 -1.0460 -2.3469 H 1 UNK 0.0281 17 H9 2.1835 -2.2074 0.2735 H 1 UNK 0.0812 18 H10 0.8776 -1.2085 0.9079 H 1 UNK 0.0812 19 H11 3.4956 -1.7280 2.2664 H 1 UNK 0.0281 20 H12 1.9610 -2.4458 2.6939 H 1 UNK 0.0281 21 H13 2.2040 -0.7259 2.8833 H 1 UNK 0.0281 @BOND 1 5 4 1 2 4 3 1 3 1 2 1 4 3 2 1 5 3 6 1 6 6 7 1 7 1 8 1 8 2 9 1 9 2 10 1 10 3 11 1 11 4 12 1 12 4 13 1 13 5 14 1 14 5 15 1 15 5 16 1 16 6 17 1 17 6 18 1 18 7 19 1 19 7 20 1 20 7 21 1 @MOLECULE FDBF01874 22 22 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.7060 -0.0350 0.4280 C.3 1 UNK -0.0268 2 C1 -0.0700 1.1570 -0.1560 C.3 1 UNK 0.0555 3 C2 -1.5710 1.0450 0.1260 C.3 1 UNK -0.0243 4 C3 -2.1490 -0.2820 -0.3740 C.3 1 UNK -0.0415 5 C4 -1.3770 -1.4670 0.2200 C.3 1 UNK -0.0503 6 C5 0.1190 -1.3640 -0.0670 C.3 1 UNK -0.0505 7 O 0.4170 2.3660 0.4210 O.3 1 UNK -0.3918 8 C6 -3.6360 -0.3840 -0.0380 C.3 1 UNK -0.0623 9 H 0.6476 -0.0020 1.4959 H 1 UNK 0.0290 10 H1 1.7250 0.0297 0.1080 H 1 UNK 0.0290 11 H2 0.0764 1.1572 -1.2159 H 1 UNK 0.0593 12 H3 -2.0763 1.8496 -0.3661 H 1 UNK 0.0293 13 H4 -1.7134 1.0903 1.1855 H 1 UNK 0.0293 14 H5 -2.0435 -0.3131 -1.4383 H 1 UNK 0.0299 15 H6 -1.7508 -2.3741 -0.2071 H 1 UNK 0.0268 16 H7 -1.5155 -1.4586 1.2810 H 1 UNK 0.0268 17 H8 0.6222 -2.1695 0.4259 H 1 UNK 0.0266 18 H9 0.2578 -1.4138 -1.1268 H 1 UNK 0.0266 19 H10 0.2754 2.3464 1.3804 H 1 UNK 0.2098 20 H11 -3.7645 -0.3548 1.0238 H 1 UNK 0.0232 21 H12 -4.0254 -1.3048 -0.4192 H 1 UNK 0.0232 22 H13 -4.1594 0.4362 -0.4834 H 1 UNK 0.0232 @BOND 1 1 2 1 2 1 6 1 3 2 7 1 4 2 3 1 5 3 4 1 6 4 5 1 7 4 8 1 8 5 6 1 9 1 9 1 10 1 10 1 11 2 11 1 12 3 12 1 13 3 13 1 14 4 14 1 15 5 15 1 16 5 16 1 17 6 17 1 18 6 18 1 19 7 19 1 20 8 20 1 21 8 21 1 22 8 22 1 @MOLECULE FDBF01875 19 19 0 0 0 SMALL GASTEIGER @ATOM 1 O -1.1490 -1.3940 0.3380 O.3 1 UNK -0.3690 2 C -0.6770 -0.2630 -0.4130 C.3 1 UNK 0.0903 3 C1 -1.4550 1.0100 -0.0020 C.3 1 UNK -0.0016 4 N -2.9030 0.7940 -0.1740 N.4 1 UNK 0.2322 5 C2 -3.3320 -0.3870 0.5760 C.3 1 UNK -0.0094 6 C3 -2.5440 -1.6110 0.1360 C.3 1 UNK 0.0877 7 C4 -1.0540 2.2300 -0.8340 C.3 1 UNK -0.0195 8 H -0.8232 -0.4455 -1.4571 H 1 UNK 0.0616 9 H1 0.3637 -0.1180 -0.2111 H 1 UNK 0.0616 10 H2 -1.2142 1.2002 1.0231 H 1 UNK 0.0871 11 H3 -3.1077 0.6569 -1.1638 H 1 UNK 0.2018 12 H4 -3.4045 1.6102 0.1763 H 1 UNK 0.2018 13 H5 -4.3737 -0.5567 0.4003 H 1 UNK 0.0837 14 H6 -3.1570 -0.2183 1.6180 H 1 UNK 0.0837 15 H7 -2.8571 -2.4584 0.7094 H 1 UNK 0.0613 16 H8 -2.7240 -1.7885 -0.9037 H 1 UNK 0.0613 17 H9 -1.2895 2.0532 -1.8627 H 1 UNK 0.0285 18 H10 -0.0025 2.4006 -0.7330 H 1 UNK 0.0285 19 H11 -1.5896 3.0893 -0.4881 H 1 UNK 0.0285 @BOND 1 1 2 1 2 1 6 1 3 2 3 1 4 3 4 1 5 3 7 1 6 4 5 1 7 5 6 1 8 2 8 1 9 2 9 1 10 3 10 1 11 4 11 1 12 4 12 1 13 5 13 1 14 5 14 1 15 6 15 1 16 6 16 1 17 7 17 1 18 7 18 1 19 7 19 1 @MOLECULE FDBF01876 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.9290 2.0210 0.9840 O.2 1 UNK -0.2702 2 C -1.1580 0.8630 0.6590 C.2 1 UNK 0.2458 3 N -2.2150 0.3930 -0.0910 N.am 1 UNK -0.2382 4 C1 -2.2000 -0.9700 -0.2820 C.2 1 UNK 0.2458 5 O1 -2.9950 -1.6520 -0.9140 O.2 1 UNK -0.2702 6 C2 -1.0160 -1.5320 0.4550 C.2 1 UNK 0.0057 7 C3 -0.2710 -0.3110 1.0030 C.2 1 UNK 0.0057 8 C4 -3.2390 1.2700 -0.6270 C.3 1 UNK 0.0114 9 H -0.7605 -2.5256 0.5673 H 1 UNK 0.0671 10 H1 0.6349 -0.2939 1.4971 H 1 UNK 0.0671 11 H2 -3.0289 2.2797 -0.3418 H 1 UNK 0.0434 12 H3 -4.1940 0.9815 -0.2401 H 1 UNK 0.0434 13 H4 -3.2493 1.1956 -1.6944 H 1 UNK 0.0434 @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 6 9 1 10 7 10 1 11 8 11 1 12 8 12 1 13 8 13 1 @MOLECULE FDBF01877 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.3890 2.6930 -0.9350 C.1 1 UNK -0.1194 2 C1 4.1400 2.4450 -1.8390 C.1 1 UNK -0.1089 3 C2 5.0540 2.1430 -2.9390 C.3 1 UNK -0.0028 4 H 2.7675 2.8982 -0.1869 H 1 UNK 0.1228 5 H1 4.6150 2.4554 -3.8635 H 1 UNK 0.0361 6 H2 5.2390 1.0896 -2.9700 H 1 UNK 0.0361 7 H3 5.9770 2.6629 -2.7887 H 1 UNK 0.0361 @BOND 1 1 2 3 2 2 3 1 3 1 4 1 4 3 5 1 5 3 6 1 6 3 7 1 @MOLECULE FDBF01878 18 17 0 0 0 SMALL GASTEIGER @ATOM 1 O -4.4040 -0.4860 -2.0520 O.2 1 UNK -0.2756 2 C -3.4410 0.2220 -1.7210 C.2 1 UNK 0.2148 3 N -2.8830 1.1150 -2.6420 N.am 1 UNK -0.3076 4 C1 -2.3050 2.4230 -2.3600 C.3 1 UNK 0.0028 5 C2 -2.9410 0.7810 -4.0610 C.3 1 UNK 0.0028 6 C3 -2.8890 0.1390 -0.2340 C.3 1 UNK 0.0213 7 C4 -1.3410 0.4150 -0.1620 C.3 1 UNK -0.0570 8 H -1.9617 2.8653 -3.2718 H 1 UNK 0.0428 9 H1 -1.4817 2.3113 -1.6857 H 1 UNK 0.0428 10 H2 -3.0472 3.0526 -1.9154 H 1 UNK 0.0428 11 H3 -2.4751 1.5584 -4.6297 H 1 UNK 0.0428 12 H4 -3.9628 0.6818 -4.3626 H 1 UNK 0.0428 13 H5 -2.4276 -0.1422 -4.2314 H 1 UNK 0.0428 14 H6 -3.0835 -0.8397 0.1523 H 1 UNK 0.0356 15 H7 -3.3853 0.8899 0.3446 H 1 UNK 0.0356 16 H8 -0.8200 -0.3240 -0.7341 H 1 UNK 0.0234 17 H9 -1.0178 0.3704 0.8570 H 1 UNK 0.0234 18 H10 -1.1330 1.3862 -0.5600 H 1 UNK 0.0234 @BOND 1 5 3 1 2 3 4 1 3 3 2 am 4 1 2 2 5 2 6 1 6 6 7 1 7 4 8 1 8 4 9 1 9 4 10 1 10 5 11 1 11 5 12 1 12 5 13 1 13 6 14 1 14 6 15 1 15 7 16 1 16 7 17 1 17 7 18 1 @MOLECULE FDBF01879 25 25 0 0 0 SMALL GASTEIGER @ATOM 1 O -4.4040 -0.4860 -2.0520 O.2 1 UNK -0.2753 2 C -3.4410 0.2220 -1.7210 C.2 1 UNK 0.2194 3 N -2.8830 1.1150 -2.6420 N.am 1 UNK -0.3073 4 C1 -2.3050 2.4230 -2.3600 C.3 1 UNK 0.0028 5 C2 -2.9410 0.7810 -4.0610 C.3 1 UNK 0.0028 6 C3 -3.0630 -1.3100 0.3580 C.ar 1 UNK -0.0386 7 C4 -3.3000 -1.4050 1.6890 C.ar 1 UNK -0.0581 8 C5 -3.4530 -2.6880 2.2140 C.ar 1 UNK -0.0615 9 C6 -3.3590 -3.8000 1.3770 C.ar 1 UNK -0.0617 10 C7 -3.1130 -3.6280 0.0150 C.ar 1 UNK -0.0615 11 C8 -2.9600 -2.3450 -0.5100 C.ar 1 UNK -0.0581 12 C9 -2.8890 0.1390 -0.2340 C.3 1 UNK 0.0493 13 H -1.9617 2.8653 -3.2718 H 1 UNK 0.0428 14 H1 -1.4817 2.3113 -1.6857 H 1 UNK 0.0428 15 H2 -3.0472 3.0526 -1.9154 H 1 UNK 0.0428 16 H3 -2.4751 1.5584 -4.6297 H 1 UNK 0.0428 17 H4 -3.9628 0.6818 -4.3626 H 1 UNK 0.0428 18 H5 -2.4276 -0.1422 -4.2314 H 1 UNK 0.0428 19 H6 -3.3643 -0.5662 2.2868 H 1 UNK 0.0620 20 H7 -3.6358 -2.8147 3.2218 H 1 UNK 0.0618 21 H8 -3.4714 -4.7495 1.7654 H 1 UNK 0.0618 22 H9 -3.0442 -4.4504 -0.6046 H 1 UNK 0.0618 23 H10 -2.7767 -2.1911 -1.5139 H 1 UNK 0.0620 24 H11 -3.4273 0.8328 0.3774 H 1 UNK 0.0407 25 H12 -1.8459 0.3771 -0.2460 H 1 UNK 0.0407 @BOND 1 5 3 1 2 3 4 1 3 3 2 am 4 1 2 2 5 2 12 1 6 11 10 ar 7 11 6 ar 8 12 6 1 9 10 9 ar 10 6 7 ar 11 9 8 ar 12 7 8 ar 13 4 13 1 14 4 14 1 15 4 15 1 16 5 16 1 17 5 17 1 18 5 18 1 19 7 19 1 20 8 20 1 21 9 21 1 22 10 22 1 23 11 23 1 24 12 24 1 25 12 25 1 @MOLECULE FDBF01880 21 20 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.4280 -0.5940 -0.8780 C.3 1 UNK -0.0648 2 O -4.4040 -0.4860 -2.0520 O.2 1 UNK -0.2756 3 C1 -3.4410 0.2220 -1.7210 C.2 1 UNK 0.2151 4 N -2.8830 1.1150 -2.6420 N.am 1 UNK -0.3076 5 C2 -2.3050 2.4230 -2.3600 C.3 1 UNK 0.0028 6 C3 -2.9410 0.7810 -4.0610 C.3 1 UNK 0.0028 7 C4 -2.8890 0.1390 -0.2340 C.3 1 UNK 0.0239 8 C5 -1.3410 0.4150 -0.1620 C.3 1 UNK -0.0476 9 H 0.5934 -0.2989 -0.7574 H 1 UNK 0.0230 10 H1 -0.6715 -0.6187 -1.9196 H 1 UNK 0.0230 11 H2 -0.5706 -1.5665 -0.4552 H 1 UNK 0.0230 12 H3 -1.9617 2.8653 -3.2718 H 1 UNK 0.0428 13 H4 -1.4817 2.3113 -1.6857 H 1 UNK 0.0428 14 H5 -3.0472 3.0526 -1.9154 H 1 UNK 0.0428 15 H6 -2.4751 1.5584 -4.6297 H 1 UNK 0.0428 16 H7 -3.9628 0.6818 -4.3626 H 1 UNK 0.0428 17 H8 -2.4276 -0.1422 -4.2314 H 1 UNK 0.0428 18 H9 -3.0835 -0.8397 0.1523 H 1 UNK 0.0358 19 H10 -3.3853 0.8899 0.3446 H 1 UNK 0.0358 20 H11 -1.1624 1.3777 -0.5936 H 1 UNK 0.0267 21 H12 -1.0885 0.3378 0.8749 H 1 UNK 0.0267 @BOND 1 6 4 1 2 4 5 1 3 4 3 am 4 2 3 2 5 3 7 1 6 1 8 1 7 7 8 1 8 1 9 1 9 1 10 1 10 1 11 1 11 5 12 1 12 5 13 1 13 5 14 1 14 6 15 1 15 6 16 1 16 6 17 1 17 7 18 1 18 7 19 1 19 8 20 1 20 8 21 1 @MOLECULE FDBF01881 28 28 0 0 0 SMALL GASTEIGER @ATOM 1 O -4.4040 -0.4860 -2.0520 O.2 1 UNK -0.2750 2 C -3.4410 0.2220 -1.7210 C.2 1 UNK 0.2222 3 N -2.8830 1.1150 -2.6420 N.am 1 UNK -0.3071 4 C1 -2.3050 2.4230 -2.3600 C.3 1 UNK 0.0029 5 C2 -2.9410 0.7810 -4.0610 C.3 1 UNK 0.0029 6 C3 -3.0630 -1.3100 0.3580 C.ar 1 UNK -0.0358 7 C4 -3.3000 -1.4050 1.6890 C.ar 1 UNK -0.0579 8 C5 -3.4530 -2.6880 2.2140 C.ar 1 UNK -0.0615 9 C6 -3.3590 -3.8000 1.3770 C.ar 1 UNK -0.0617 10 C7 -3.1130 -3.6280 0.0150 C.ar 1 UNK -0.0615 11 C8 -2.9600 -2.3450 -0.5100 C.ar 1 UNK -0.0579 12 C9 -2.8890 0.1390 -0.2340 C.3 1 UNK 0.0579 13 C10 -1.3410 0.4150 -0.1620 C.3 1 UNK -0.0500 14 H -1.9617 2.8653 -3.2718 H 1 UNK 0.0428 15 H1 -1.4817 2.3113 -1.6857 H 1 UNK 0.0428 16 H2 -3.0472 3.0526 -1.9154 H 1 UNK 0.0428 17 H3 -2.4751 1.5584 -4.6297 H 1 UNK 0.0428 18 H4 -3.9628 0.6818 -4.3626 H 1 UNK 0.0428 19 H5 -2.4276 -0.1422 -4.2314 H 1 UNK 0.0428 20 H6 -3.3643 -0.5662 2.2868 H 1 UNK 0.0620 21 H7 -3.6358 -2.8147 3.2218 H 1 UNK 0.0618 22 H8 -3.4714 -4.7495 1.7654 H 1 UNK 0.0618 23 H9 -3.0442 -4.4504 -0.6046 H 1 UNK 0.0618 24 H10 -2.7767 -2.1911 -1.5139 H 1 UNK 0.0620 25 H11 -3.4456 0.8725 0.3111 H 1 UNK 0.0440 26 H12 -0.8186 -0.3362 -0.7166 H 1 UNK 0.0240 27 H13 -1.0216 0.3913 0.8589 H 1 UNK 0.0240 28 H14 -1.1305 1.3775 -0.5793 H 1 UNK 0.0240 @BOND 1 5 3 1 2 3 4 1 3 3 2 am 4 1 2 2 5 2 12 1 6 11 10 ar 7 11 6 ar 8 12 13 1 9 12 6 1 10 10 9 ar 11 6 7 ar 12 9 8 ar 13 7 8 ar 14 4 14 1 15 4 15 1 16 4 16 1 17 5 17 1 18 5 18 1 19 5 19 1 20 7 20 1 21 8 21 1 22 9 22 1 23 10 23 1 24 11 24 1 25 12 25 1 26 13 26 1 27 13 27 1 28 13 28 1 @MOLECULE FDBF01882 28 28 0 0 0 SMALL GASTEIGER @ATOM 1 O -4.4040 -0.4860 -2.0520 O.2 1 UNK -0.2750 2 C -3.4410 0.2220 -1.7210 C.2 1 UNK 0.2222 3 N -2.8830 1.1150 -2.6420 N.am 1 UNK -0.3071 4 C1 -2.3050 2.4230 -2.3600 C.3 1 UNK 0.0029 5 C2 -2.9410 0.7810 -4.0610 C.3 1 UNK 0.0029 6 C3 -3.7370 1.1430 0.6060 C.ar 1 UNK -0.0358 7 C4 -5.0810 0.9350 0.6670 C.ar 1 UNK -0.0579 8 C5 -5.8390 1.8340 1.4180 C.ar 1 UNK -0.0615 9 C6 -5.2150 2.8970 2.0710 C.ar 1 UNK -0.0617 10 C7 -3.8330 3.0610 1.9730 C.ar 1 UNK -0.0615 11 C8 -3.0760 2.1630 1.2220 C.ar 1 UNK -0.0579 12 C9 -2.8890 0.1390 -0.2340 C.3 1 UNK 0.0579 13 C10 -1.3410 0.4150 -0.1620 C.3 1 UNK -0.0500 14 H -1.9617 2.8653 -3.2718 H 1 UNK 0.0428 15 H1 -1.4817 2.3113 -1.6857 H 1 UNK 0.0428 16 H2 -3.0472 3.0526 -1.9154 H 1 UNK 0.0428 17 H3 -2.4751 1.5584 -4.6297 H 1 UNK 0.0428 18 H4 -3.9628 0.6818 -4.3626 H 1 UNK 0.0428 19 H5 -2.4276 -0.1422 -4.2314 H 1 UNK 0.0428 20 H6 -5.5227 0.1420 0.1761 H 1 UNK 0.0620 21 H7 -6.8613 1.7125 1.4904 H 1 UNK 0.0618 22 H8 -5.7755 3.5620 2.6265 H 1 UNK 0.0618 23 H9 -3.3711 3.8471 2.4565 H 1 UNK 0.0618 24 H10 -2.0529 2.2669 1.1358 H 1 UNK 0.0620 25 H11 -2.9935 -0.8484 0.1648 H 1 UNK 0.0440 26 H12 -1.1349 1.3928 -0.5445 H 1 UNK 0.0240 27 H13 -0.8211 -0.3140 -0.7477 H 1 UNK 0.0240 28 H14 -1.0147 0.3539 0.8552 H 1 UNK 0.0240 @BOND 1 5 3 1 2 3 4 1 3 3 2 am 4 1 2 2 5 2 12 1 6 12 13 1 7 12 6 1 8 6 7 ar 9 6 11 ar 10 7 8 ar 11 11 10 ar 12 8 9 ar 13 10 9 ar 14 4 14 1 15 4 15 1 16 4 16 1 17 5 17 1 18 5 18 1 19 5 19 1 20 7 20 1 21 8 21 1 22 9 22 1 23 10 23 1 24 11 24 1 25 12 25 1 26 13 26 1 27 13 27 1 28 13 28 1 @MOLECULE FDBF01883 16 16 0 0 0 SMALL GASTEIGER @ATOM 1 F 6.4800 -5.5100 -0.1250 F 1 UNK -0.2058 2 C 5.4790 -4.6420 -0.2370 C.2 1 UNK 0.1206 3 C1 5.6400 -3.3900 0.2020 C.2 1 UNK -0.0331 4 C2 4.5700 -2.3770 0.1050 C.3 1 UNK 0.0770 5 C3 4.8450 -1.1200 0.4830 C.2 1 UNK 0.0107 6 C4 3.2690 -2.8650 -0.4040 C.2 1 UNK 0.1682 7 O 2.2650 -2.1730 -0.3950 O.2 1 UNK -0.2917 8 C5 3.1680 -4.2390 -0.9240 C.2 1 UNK -0.0156 9 C6 4.2080 -5.0730 -0.8450 C.2 1 UNK -0.0234 10 N 6.0340 -0.8720 0.9580 N.2 1 UNK -0.3106 11 H 6.5432 -3.1220 0.6233 H 1 UNK 0.0611 12 H1 3.9915 -1.4778 0.0640 H 1 UNK 0.0482 13 H2 4.1381 -0.3726 0.4006 H 1 UNK 0.0786 14 H3 2.2861 -4.5601 -1.3531 H 1 UNK 0.0653 15 H4 4.1203 -6.0324 -1.2148 H 1 UNK 0.0647 16 H5 6.6964 -1.5968 1.0298 H 1 UNK 0.1856 @BOND 1 8 9 2 2 8 6 1 3 9 2 1 4 6 7 2 5 6 4 1 6 2 1 1 7 2 3 2 8 4 3 1 9 4 5 1 10 5 10 2 11 3 11 1 12 4 12 1 13 5 13 1 14 8 14 1 15 9 15 1 16 10 16 1 @MOLECULE FDBF01884 19 19 0 0 0 SMALL GASTEIGER @ATOM 1 F 6.4800 -5.5100 -0.1250 F 1 UNK -0.2058 2 C 5.4790 -4.6420 -0.2370 C.2 1 UNK 0.1206 3 C1 5.6400 -3.3900 0.2020 C.2 1 UNK -0.0331 4 C2 4.5700 -2.3770 0.1050 C.3 1 UNK 0.0773 5 C3 4.8450 -1.1200 0.4830 C.2 1 UNK 0.0137 6 C4 3.2690 -2.8650 -0.4040 C.2 1 UNK 0.1682 7 O 2.2650 -2.1730 -0.3950 O.2 1 UNK -0.2917 8 C5 3.1680 -4.2390 -0.9240 C.2 1 UNK -0.0156 9 C6 4.2080 -5.0730 -0.8450 C.2 1 UNK -0.0234 10 N 6.0340 -0.8720 0.9580 N.2 1 UNK -0.2981 11 C7 6.4380 0.4590 1.3720 C.3 1 UNK 0.0280 12 H 6.5432 -3.1220 0.6233 H 1 UNK 0.0611 13 H1 3.9915 -1.4778 0.0640 H 1 UNK 0.0482 14 H2 4.1381 -0.3726 0.4006 H 1 UNK 0.0788 15 H3 2.2861 -4.5601 -1.3531 H 1 UNK 0.0653 16 H4 4.1203 -6.0324 -1.2148 H 1 UNK 0.0647 17 H5 7.4471 0.4312 1.7268 H 1 UNK 0.0472 18 H6 5.7937 0.7998 2.1553 H 1 UNK 0.0472 19 H7 6.3711 1.1273 0.5390 H 1 UNK 0.0472 @BOND 1 8 9 2 2 8 6 1 3 9 2 1 4 6 7 2 5 6 4 1 6 2 1 1 7 2 3 2 8 4 3 1 9 4 5 1 10 5 10 2 11 10 11 1 12 3 12 1 13 4 13 1 14 5 14 1 15 8 15 1 16 9 16 1 17 11 17 1 18 11 18 1 19 11 19 1 @MOLECULE FDBF01885 22 22 0 0 0 SMALL GASTEIGER @ATOM 1 F 6.4800 -5.5100 -0.1250 F 1 UNK -0.2058 2 C 5.4790 -4.6420 -0.2370 C.2 1 UNK 0.1206 3 C1 5.6400 -3.3900 0.2020 C.2 1 UNK -0.0331 4 C2 4.5700 -2.3770 0.1050 C.3 1 UNK 0.0773 5 C3 4.8450 -1.1200 0.4830 C.2 1 UNK 0.0140 6 C4 3.2690 -2.8650 -0.4040 C.2 1 UNK 0.1682 7 O 2.2650 -2.1730 -0.3950 O.2 1 UNK -0.2917 8 C5 3.1680 -4.2390 -0.9240 C.2 1 UNK -0.0156 9 C6 4.2080 -5.0730 -0.8450 C.2 1 UNK -0.0234 10 N 6.0340 -0.8720 0.9580 N.2 1 UNK -0.2951 11 C7 6.4380 0.4590 1.3720 C.3 1 UNK 0.0365 12 C8 7.4330 1.0270 0.3430 C.3 1 UNK -0.0456 13 H 6.5432 -3.1220 0.6233 H 1 UNK 0.0611 14 H1 3.9915 -1.4778 0.0640 H 1 UNK 0.0482 15 H2 4.1381 -0.3726 0.4006 H 1 UNK 0.0788 16 H3 2.2861 -4.5601 -1.3531 H 1 UNK 0.0653 17 H4 4.1203 -6.0324 -1.2148 H 1 UNK 0.0647 18 H5 5.5782 1.0935 1.4269 H 1 UNK 0.0505 19 H6 6.9030 0.4113 2.3345 H 1 UNK 0.0505 20 H7 6.9648 1.0732 -0.6180 H 1 UNK 0.0247 21 H8 8.2930 0.3925 0.2906 H 1 UNK 0.0247 22 H9 7.7326 2.0099 0.6415 H 1 UNK 0.0247 @BOND 1 8 9 2 2 8 6 1 3 9 2 1 4 6 7 2 5 6 4 1 6 2 1 1 7 2 3 2 8 4 3 1 9 4 5 1 10 12 11 1 11 5 10 2 12 10 11 1 13 3 13 1 14 4 14 1 15 5 15 1 16 8 16 1 17 9 17 1 18 11 18 1 19 11 19 1 20 12 20 1 21 12 21 1 22 12 22 1 @MOLECULE FDBF01886 25 25 0 0 0 SMALL GASTEIGER @ATOM 1 F 6.4800 -5.5100 -0.1250 F 1 UNK -0.2058 2 C 5.4790 -4.6420 -0.2370 C.2 1 UNK 0.1206 3 C1 5.6400 -3.3900 0.2020 C.2 1 UNK -0.0331 4 C2 4.5700 -2.3770 0.1050 C.3 1 UNK 0.0773 5 C3 4.8450 -1.1200 0.4830 C.2 1 UNK 0.0140 6 C4 3.2690 -2.8650 -0.4040 C.2 1 UNK 0.1682 7 O 2.2650 -2.1730 -0.3950 O.2 1 UNK -0.2917 8 C5 3.1680 -4.2390 -0.9240 C.2 1 UNK -0.0156 9 C6 4.2080 -5.0730 -0.8450 C.2 1 UNK -0.0234 10 N 6.0340 -0.8720 0.9580 N.2 1 UNK -0.2948 11 C7 6.4380 0.4590 1.3720 C.3 1 UNK 0.0391 12 C8 7.4330 1.0270 0.3430 C.3 1 UNK -0.0363 13 C9 7.3720 2.5650 0.3620 C.3 1 UNK -0.0636 14 H 6.5432 -3.1220 0.6233 H 1 UNK 0.0611 15 H1 3.9915 -1.4778 0.0640 H 1 UNK 0.0482 16 H2 4.1381 -0.3726 0.4006 H 1 UNK 0.0788 17 H3 2.2861 -4.5601 -1.3531 H 1 UNK 0.0653 18 H4 4.1203 -6.0324 -1.2148 H 1 UNK 0.0647 19 H5 5.5782 1.0935 1.4269 H 1 UNK 0.0508 20 H6 6.9030 0.4113 2.3345 H 1 UNK 0.0508 21 H7 8.4234 0.7066 0.5906 H 1 UNK 0.0280 22 H8 7.1762 0.6727 -0.6334 H 1 UNK 0.0280 23 H9 7.6287 2.9201 1.3382 H 1 UNK 0.0230 24 H10 6.3816 2.8857 0.1149 H 1 UNK 0.0230 25 H11 8.0633 2.9582 -0.3538 H 1 UNK 0.0230 @BOND 1 8 9 2 2 8 6 1 3 9 2 1 4 6 7 2 5 6 4 1 6 2 1 1 7 2 3 2 8 4 3 1 9 4 5 1 10 12 13 1 11 12 11 1 12 5 10 2 13 10 11 1 14 3 14 1 15 4 15 1 16 5 16 1 17 8 17 1 18 9 18 1 19 11 19 1 20 11 20 1 21 12 21 1 22 12 22 1 23 13 23 1 24 13 24 1 25 13 25 1 @MOLECULE FDBF01887 14 14 0 0 0 SMALL GASTEIGER @ATOM 1 F 6.4800 -5.5100 -0.1250 F 1 UNK -0.2055 2 C 5.4790 -4.6420 -0.2370 C.2 1 UNK 0.1242 3 C1 5.6400 -3.3900 0.2020 C.2 1 UNK -0.0162 4 C2 4.5700 -2.3770 0.1050 C.2 1 UNK 0.0173 5 C3 4.8450 -1.1200 0.4830 C.2 1 UNK -0.0878 6 C4 3.2690 -2.8650 -0.4040 C.2 1 UNK 0.1857 7 O 2.2650 -2.1730 -0.3950 O.2 1 UNK -0.2873 8 C5 3.1680 -4.2390 -0.9240 C.2 1 UNK -0.0117 9 C6 4.2080 -5.0730 -0.8450 C.2 1 UNK -0.0228 10 H 6.5432 -3.1220 0.6233 H 1 UNK 0.0653 11 H1 5.7881 -0.8788 0.8256 H 1 UNK 0.0542 12 H2 4.1135 -0.3939 0.4313 H 1 UNK 0.0542 13 H3 2.2861 -4.5601 -1.3531 H 1 UNK 0.0657 14 H4 4.1203 -6.0324 -1.2148 H 1 UNK 0.0647 @BOND 1 1 2 1 2 2 3 2 3 2 9 1 4 3 4 1 5 4 5 2 6 4 6 1 7 6 7 2 8 6 8 1 9 8 9 2 10 3 10 1 11 5 11 1 12 5 12 1 13 8 13 1 14 9 14 1 @MOLECULE FDBF01888 21 21 0 0 0 SMALL GASTEIGER @ATOM 1 N 2.8590 -0.1250 0.3540 N.4 1 UNK 0.2270 2 C 3.1350 1.0990 1.1040 C.3 1 UNK -0.0337 3 C1 3.7070 2.1780 0.1810 C.3 1 UNK -0.0126 4 C2 5.1510 1.9690 -0.2690 C.3 1 UNK -0.0481 5 C3 5.4450 0.6170 -0.9150 C.3 1 UNK -0.0481 6 C4 5.3680 -0.5290 0.0890 C.3 1 UNK -0.0126 7 C5 3.9600 -1.0880 0.3170 C.3 1 UNK -0.0337 8 H 2.6342 0.1359 -0.6061 H 1 UNK 0.2013 9 H1 2.0901 -0.5889 0.8377 H 1 UNK 0.2013 10 H2 3.8433 0.8857 1.8771 H 1 UNK 0.0814 11 H3 2.2206 1.4572 1.5289 H 1 UNK 0.0814 12 H4 3.6562 3.1133 0.6982 H 1 UNK 0.0317 13 H5 3.1162 2.1415 -0.7104 H 1 UNK 0.0317 14 H6 5.7823 2.0694 0.5891 H 1 UNK 0.0267 15 H7 5.3342 2.7037 -1.0250 H 1 UNK 0.0267 16 H8 6.4289 0.6421 -1.3348 H 1 UNK 0.0267 17 H9 4.7051 0.4446 -1.6684 H 1 UNK 0.0267 18 H10 5.7421 -0.1757 1.0271 H 1 UNK 0.0317 19 H11 5.9477 -1.3293 -0.3214 H 1 UNK 0.0317 20 H12 3.7562 -1.7805 -0.4728 H 1 UNK 0.0814 21 H13 3.9871 -1.5156 1.2975 H 1 UNK 0.0814 @BOND 1 1 2 1 2 1 7 1 3 2 3 1 4 3 4 1 5 4 5 1 6 5 6 1 7 6 7 1 8 1 8 1 9 1 9 1 10 2 10 1 11 2 11 1 12 3 12 1 13 3 13 1 14 4 14 1 15 4 15 1 16 5 16 1 17 5 17 1 18 6 18 1 19 6 19 1 20 7 20 1 21 7 21 1 @MOLECULE FDBF01889 20 20 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.0940 1.7400 0.9080 C.3 1 UNK -0.0304 2 C1 0.9520 1.9700 -0.0830 C.3 1 UNK -0.0613 3 C2 3.0260 0.6530 0.4340 C.ar 1 UNK -0.0439 4 C3 2.7800 -0.6620 0.7990 C.ar 1 UNK -0.0134 5 C4 3.6430 -1.6670 0.3610 C.ar 1 UNK 0.1585 6 C5 4.7420 -1.3450 -0.4340 C.ar 1 UNK 0.1582 7 C6 4.9780 -0.0170 -0.7930 C.ar 1 UNK -0.0163 8 C7 4.1150 0.9870 -0.3560 C.ar 1 UNK -0.0549 9 O 3.4010 -2.9590 0.7180 O.3 1 UNK -0.5033 10 O1 5.5920 -2.3170 -0.8680 O.3 1 UNK -0.5033 11 H 1.6819 1.4567 1.8539 H 1 UNK 0.0311 12 H1 2.6530 2.6484 0.9930 H 1 UNK 0.0311 13 H2 0.3796 1.0714 -0.1824 H 1 UNK 0.0233 14 H3 1.3559 2.2428 -1.0355 H 1 UNK 0.0233 15 H4 0.3215 2.7566 0.2756 H 1 UNK 0.0233 16 H5 1.9661 -0.8951 1.3892 H 1 UNK 0.0658 17 H6 5.7912 0.2217 -1.3818 H 1 UNK 0.0655 18 H7 4.2855 1.9704 -0.6184 H 1 UNK 0.0621 19 H8 3.9752 -3.6405 0.4285 H 1 UNK 0.2923 20 H9 6.3282 -2.0914 -1.4020 H 1 UNK 0.2923 @BOND 1 10 6 1 2 7 6 ar 3 7 8 ar 4 6 5 ar 5 8 3 ar 6 2 1 1 7 5 9 1 8 5 4 ar 9 3 4 ar 10 3 1 1 11 1 11 1 12 1 12 1 13 2 13 1 14 2 14 1 15 2 15 1 16 4 16 1 17 7 17 1 18 8 18 1 19 9 19 1 20 10 20 1 @MOLECULE FDBF01890 25 25 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.1730 0.0560 0.2520 C.ar 1 UNK -0.0471 2 C1 -4.5210 0.0740 -0.0700 C.ar 1 UNK -0.0551 3 C2 -5.1910 -1.1310 -0.2790 C.ar 1 UNK -0.0199 4 C3 -4.5050 -2.3400 -0.1650 C.ar 1 UNK 0.1169 5 C4 -3.1480 -2.3440 0.1600 C.ar 1 UNK -0.0199 6 C5 -2.4780 -1.1380 0.3690 C.ar 1 UNK -0.0551 7 O -5.1600 -3.5150 -0.3700 O.3 1 UNK -0.5068 8 C6 -1.0190 3.2480 -0.5770 C.3 1 UNK -0.0556 9 C7 -1.9310 4.3630 -0.0650 C.3 1 UNK -0.0653 10 C8 -2.4480 1.3590 0.4790 C.3 1 UNK -0.0277 11 C9 -1.8220 1.9520 -0.7920 C.3 1 UNK -0.0493 12 H -5.0243 0.9710 -0.1543 H 1 UNK 0.0621 13 H1 -6.1949 -1.1282 -0.5181 H 1 UNK 0.0654 14 H2 -2.6402 -3.2383 0.2457 H 1 UNK 0.0654 15 H3 -1.4742 -1.1348 0.6085 H 1 UNK 0.0621 16 H4 -6.0712 -3.5115 -0.5882 H 1 UNK 0.2921 17 H5 -0.5813 3.5494 -1.5057 H 1 UNK 0.0263 18 H6 -0.2541 3.0653 0.1486 H 1 UNK 0.0263 19 H7 -2.7000 4.5533 -0.7843 H 1 UNK 0.0230 20 H8 -1.3562 5.2527 0.0864 H 1 UNK 0.0230 21 H9 -2.3752 4.0634 0.8612 H 1 UNK 0.0230 22 H10 -3.1452 2.0682 0.8737 H 1 UNK 0.0313 23 H11 -1.6441 1.1537 1.1547 H 1 UNK 0.0313 24 H12 -1.1643 1.2195 -1.2111 H 1 UNK 0.0268 25 H13 -2.6373 2.2082 -1.4359 H 1 UNK 0.0268 @BOND 1 11 8 1 2 11 10 1 3 8 9 1 4 7 4 1 5 3 4 ar 6 3 2 ar 7 4 5 ar 8 2 1 ar 9 5 6 ar 10 1 6 ar 11 1 10 1 12 2 12 1 13 3 13 1 14 5 14 1 15 6 15 1 16 7 16 1 17 8 17 1 18 8 18 1 19 9 19 1 20 9 20 1 21 9 21 1 22 10 22 1 23 10 23 1 24 11 24 1 25 11 25 1 @MOLECULE FDBF01891 17 16 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.0190 3.2480 -0.5770 C.3 1 UNK -0.0275 2 C1 -1.9310 4.3630 -0.0650 C.3 1 UNK -0.0217 3 N 0.0720 3.0340 0.3740 N.4 1 UNK 0.2205 4 C2 -2.4480 1.3590 0.4790 C.3 1 UNK -0.0602 5 C3 -1.8220 1.9520 -0.7920 C.3 1 UNK -0.0129 6 H -0.6036 3.5365 -1.5199 H 1 UNK 0.0847 7 H1 -2.3482 4.0777 0.8781 H 1 UNK 0.0284 8 H2 -2.7200 4.5296 -0.7683 H 1 UNK 0.0284 9 H3 -1.3631 5.2621 0.0536 H 1 UNK 0.0284 10 H4 -0.3135 2.7583 1.2772 H 1 UNK 0.1997 11 H5 0.6042 3.8976 0.4808 H 1 UNK 0.1997 12 H6 0.6858 2.2970 0.0270 H 1 UNK 0.1997 13 H7 -2.9823 0.4660 0.2302 H 1 UNK 0.0232 14 H8 -3.1221 2.0697 0.9096 H 1 UNK 0.0232 15 H9 -1.6757 1.1282 1.1827 H 1 UNK 0.0232 16 H10 -1.1643 1.2195 -1.2111 H 1 UNK 0.0317 17 H11 -2.6373 2.2082 -1.4359 H 1 UNK 0.0317 @BOND 1 5 1 1 2 5 4 1 3 1 2 1 4 1 3 1 5 1 6 1 6 2 7 1 7 2 8 1 8 2 9 1 9 3 10 1 10 3 11 1 11 3 12 1 12 4 13 1 13 4 14 1 14 4 15 1 15 5 16 1 16 5 17 1 @MOLECULE FDBF01892 20 19 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.9520 1.9700 -0.0830 C.3 1 UNK -0.0446 2 C1 -1.0190 3.2480 -0.5770 C.3 1 UNK -0.0260 3 C2 -1.9310 4.3630 -0.0650 C.3 1 UNK -0.0217 4 N 0.0720 3.0340 0.3740 N.4 1 UNK 0.2268 5 C3 -2.4480 1.3590 0.4790 C.3 1 UNK -0.0602 6 C4 -1.8220 1.9520 -0.7920 C.3 1 UNK -0.0128 7 H 1.7411 1.8306 0.6260 H 1 UNK 0.0777 8 H1 1.3683 2.2346 -1.0325 H 1 UNK 0.0777 9 H2 0.3940 1.0621 -0.1787 H 1 UNK 0.0777 10 H3 -0.6036 3.5365 -1.5199 H 1 UNK 0.0847 11 H4 -2.3482 4.0777 0.8781 H 1 UNK 0.0284 12 H5 -2.7200 4.5296 -0.7683 H 1 UNK 0.0284 13 H6 -1.3631 5.2621 0.0536 H 1 UNK 0.0284 14 H7 -0.3195 2.7784 1.2805 H 1 UNK 0.2013 15 H8 0.6125 3.8955 0.4518 H 1 UNK 0.2013 16 H9 -2.9823 0.4660 0.2302 H 1 UNK 0.0232 17 H10 -3.1221 2.0697 0.9096 H 1 UNK 0.0232 18 H11 -1.6757 1.1282 1.1827 H 1 UNK 0.0232 19 H12 -1.1643 1.2195 -1.2111 H 1 UNK 0.0317 20 H13 -2.6373 2.2082 -1.4359 H 1 UNK 0.0317 @BOND 1 6 2 1 2 6 5 1 3 2 3 1 4 2 4 1 5 1 4 1 6 1 7 1 7 1 8 1 8 1 9 1 9 2 10 1 10 3 11 1 11 3 12 1 12 3 13 1 13 4 14 1 14 4 15 1 15 5 16 1 16 5 17 1 17 5 18 1 18 6 19 1 19 6 20 1 @MOLECULE FDBF01894 23 22 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.0940 1.7400 0.9080 C.3 1 UNK -0.0245 2 C1 0.9520 1.9700 -0.0830 C.3 1 UNK -0.0363 3 C2 -1.0190 3.2480 -0.5770 C.3 1 UNK -0.0258 4 C3 -1.9310 4.3630 -0.0650 C.3 1 UNK -0.0217 5 N 0.0720 3.0340 0.3740 N.4 1 UNK 0.2288 6 C4 -2.4480 1.3590 0.4790 C.3 1 UNK -0.0602 7 C5 -1.8220 1.9520 -0.7920 C.3 1 UNK -0.0128 8 H 2.7251 0.9541 0.5488 H 1 UNK 0.0281 9 H1 1.6902 1.4661 1.8603 H 1 UNK 0.0281 10 H2 2.6657 2.6389 1.0082 H 1 UNK 0.0281 11 H3 1.3625 2.2395 -1.0336 H 1 UNK 0.0811 12 H4 0.3829 1.0675 -0.1629 H 1 UNK 0.0811 13 H5 -0.6036 3.5365 -1.5199 H 1 UNK 0.0848 14 H6 -2.3482 4.0777 0.8781 H 1 UNK 0.0284 15 H7 -2.7200 4.5296 -0.7683 H 1 UNK 0.0284 16 H8 -1.3631 5.2621 0.0536 H 1 UNK 0.0284 17 H9 -0.3195 2.7784 1.2805 H 1 UNK 0.2016 18 H10 0.6125 3.8955 0.4518 H 1 UNK 0.2016 19 H11 -2.9823 0.4660 0.2302 H 1 UNK 0.0232 20 H12 -3.1221 2.0697 0.9096 H 1 UNK 0.0232 21 H13 -1.6757 1.1282 1.1827 H 1 UNK 0.0232 22 H14 -1.1643 1.2195 -1.2111 H 1 UNK 0.0317 23 H15 -2.6373 2.2082 -1.4359 H 1 UNK 0.0317 @BOND 1 7 3 1 2 7 6 1 3 3 4 1 4 3 5 1 5 2 5 1 6 2 1 1 7 1 8 1 8 1 9 1 9 1 10 1 10 2 11 1 11 2 12 1 12 3 13 1 13 4 14 1 14 4 15 1 15 4 16 1 16 5 17 1 17 5 18 1 18 6 19 1 19 6 20 1 20 6 21 1 21 7 22 1 22 7 23 1 @MOLECULE FDBF01895 20 21 0 0 0 SMALL GASTEIGER @ATOM 1 O 6.3450 1.8190 -1.0690 O.3 1 UNK -0.4951 2 C 6.6830 3.0370 -0.4100 C.3 1 UNK 0.0788 3 O1 2.2810 -2.1290 1.9540 O.2 1 UNK -0.2873 4 C1 2.2700 -1.2020 1.1640 C.2 1 UNK 0.1866 5 C2 1.0450 -0.5700 0.5270 C.2 1 UNK -0.0138 6 C3 1.6070 0.4740 -0.4650 C.2 1 UNK -0.0502 7 C4 3.0840 0.4440 -0.2290 C.ar 1 UNK -0.0107 8 C5 3.4660 -0.5210 0.6940 C.ar 1 UNK 0.0290 9 C6 4.7820 -0.7390 1.0560 C.ar 1 UNK -0.0469 10 C7 5.7530 0.0610 0.4530 C.ar 1 UNK -0.0192 11 C8 5.3880 1.0430 -0.4830 C.ar 1 UNK 0.1207 12 C9 4.0480 1.2380 -0.8310 C.ar 1 UNK -0.0121 13 H 7.4398 3.5467 -0.9688 H 1 UNK 0.0660 14 H1 7.0490 2.8215 0.5721 H 1 UNK 0.0660 15 H2 5.8139 3.6570 -0.3386 H 1 UNK 0.0660 16 H3 0.0543 -0.7894 0.7151 H 1 UNK 0.0656 17 H4 1.0835 1.0577 -1.1360 H 1 UNK 0.0625 18 H5 5.0361 -1.4644 1.7447 H 1 UNK 0.0626 19 H6 6.7473 -0.0696 0.6965 H 1 UNK 0.0654 20 H7 3.7821 1.9576 -1.5213 H 1 UNK 0.0660 @BOND 1 1 11 1 2 1 2 1 3 12 11 ar 4 12 7 ar 5 11 10 ar 6 6 7 1 7 6 5 2 8 7 8 ar 9 10 9 ar 10 5 4 1 11 8 9 ar 12 8 4 1 13 4 3 2 14 2 13 1 15 2 14 1 16 2 15 1 17 5 16 1 18 6 17 1 19 9 18 1 20 10 19 1 21 12 20 1 @MOLECULE FDBF01896 20 21 0 0 0 SMALL GASTEIGER @ATOM 1 O 7.0640 -0.1210 0.7810 O.3 1 UNK -0.4951 2 C 7.8020 -1.0580 0.0000 C.3 1 UNK 0.0788 3 O1 2.2810 -2.1290 1.9540 O.2 1 UNK -0.2873 4 C1 2.2700 -1.2020 1.1640 C.2 1 UNK 0.1868 5 C2 1.0450 -0.5700 0.5270 C.2 1 UNK -0.0138 6 C3 1.6070 0.4740 -0.4650 C.2 1 UNK -0.0503 7 C4 3.0840 0.4440 -0.2290 C.ar 1 UNK -0.0139 8 C5 3.4660 -0.5210 0.6940 C.ar 1 UNK 0.0322 9 C6 4.7820 -0.7390 1.0560 C.ar 1 UNK -0.0086 10 C7 5.7530 0.0610 0.4530 C.ar 1 UNK 0.1208 11 C8 5.3880 1.0430 -0.4830 C.ar 1 UNK -0.0194 12 C9 4.0480 1.2380 -0.8310 C.ar 1 UNK -0.0505 13 H 8.8091 -1.1060 0.3582 H 1 UNK 0.0660 14 H1 7.8020 -0.7472 -1.0239 H 1 UNK 0.0660 15 H2 7.3487 -2.0240 0.0795 H 1 UNK 0.0660 16 H3 0.0543 -0.7894 0.7151 H 1 UNK 0.0656 17 H4 1.0835 1.0577 -1.1360 H 1 UNK 0.0625 18 H5 5.0361 -1.4644 1.7447 H 1 UNK 0.0661 19 H6 6.1180 1.6277 -0.9191 H 1 UNK 0.0654 20 H7 3.7821 1.9576 -1.5213 H 1 UNK 0.0625 @BOND 1 12 11 ar 2 12 7 ar 3 11 10 ar 4 6 7 1 5 6 5 2 6 7 8 ar 7 2 1 1 8 10 1 1 9 10 9 ar 10 5 4 1 11 8 9 ar 12 8 4 1 13 4 3 2 14 2 13 1 15 2 14 1 16 2 15 1 17 5 16 1 18 6 17 1 19 9 18 1 20 11 19 1 21 12 20 1 @MOLECULE FDBF01897 21 22 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.1790 -1.6130 -0.1530 C.3 1 UNK -0.0551 2 O 2.2810 -2.1290 1.9540 O.2 1 UNK -0.2918 3 C1 2.2700 -1.2020 1.1640 C.2 1 UNK 0.1665 4 C2 1.0450 -0.5700 0.5270 C.3 1 UNK 0.0233 5 C3 1.6070 0.4740 -0.4650 C.3 1 UNK -0.0174 6 C4 3.0840 0.4440 -0.2290 C.ar 1 UNK -0.0362 7 C5 3.4660 -0.5210 0.6940 C.ar 1 UNK 0.0209 8 C6 4.7820 -0.7390 1.0560 C.ar 1 UNK -0.0510 9 C7 5.7530 0.0610 0.4530 C.ar 1 UNK -0.0611 10 C8 5.3880 1.0430 -0.4830 C.ar 1 UNK -0.0615 11 C9 4.0480 1.2380 -0.8310 C.ar 1 UNK -0.0579 12 H -0.6738 -1.1379 -0.5911 H 1 UNK 0.0237 13 H1 -0.1454 -2.3330 0.5690 H 1 UNK 0.0237 14 H2 0.7453 -2.1039 -0.9167 H 1 UNK 0.0237 15 H3 0.4014 -0.1097 1.2472 H 1 UNK 0.0381 16 H4 1.3780 0.2010 -1.4739 H 1 UNK 0.0320 17 H5 1.1875 1.4473 -0.3181 H 1 UNK 0.0320 18 H6 5.0361 -1.4644 1.7447 H 1 UNK 0.0625 19 H7 6.7473 -0.0696 0.6965 H 1 UNK 0.0618 20 H8 6.1180 1.6277 -0.9191 H 1 UNK 0.0618 21 H9 3.7821 1.9576 -1.5213 H 1 UNK 0.0620 @BOND 1 11 10 ar 2 11 6 ar 3 10 9 ar 4 5 6 1 5 5 4 1 6 6 7 ar 7 1 4 1 8 9 8 ar 9 4 3 1 10 7 8 ar 11 7 3 1 12 3 2 2 13 1 12 1 14 1 13 1 15 1 14 1 16 4 15 1 17 5 16 1 18 5 17 1 19 8 18 1 20 9 19 1 21 10 20 1 22 11 21 1 @MOLECULE FDBF01898 24 25 0 0 0 SMALL GASTEIGER @ATOM 1 O 7.0640 -0.1210 0.7810 O.3 1 UNK -0.4914 2 C 7.8020 -1.0580 0.0000 C.3 1 UNK 0.0790 3 O1 6.3450 1.8190 -1.0690 O.3 1 UNK -0.4914 4 C1 6.6830 3.0370 -0.4100 C.3 1 UNK 0.0790 5 O2 2.2810 -2.1290 1.9540 O.2 1 UNK -0.2873 6 C2 2.2700 -1.2020 1.1640 C.2 1 UNK 0.1868 7 C3 1.0450 -0.5700 0.5270 C.2 1 UNK -0.0138 8 C4 1.6070 0.4740 -0.4650 C.2 1 UNK -0.0502 9 C5 3.0840 0.4440 -0.2290 C.ar 1 UNK -0.0104 10 C6 3.4660 -0.5210 0.6940 C.ar 1 UNK 0.0325 11 C7 4.7820 -0.7390 1.0560 C.ar 1 UNK -0.0049 12 C8 5.7530 0.0610 0.4530 C.ar 1 UNK 0.1622 13 C9 5.3880 1.0430 -0.4830 C.ar 1 UNK 0.1621 14 C10 4.0480 1.2380 -0.8310 C.ar 1 UNK -0.0085 15 H 8.8091 -1.1060 0.3582 H 1 UNK 0.0660 16 H1 7.8020 -0.7472 -1.0239 H 1 UNK 0.0660 17 H2 7.3487 -2.0240 0.0795 H 1 UNK 0.0660 18 H3 7.4398 3.5467 -0.9688 H 1 UNK 0.0660 19 H4 7.0490 2.8215 0.5721 H 1 UNK 0.0660 20 H5 5.8139 3.6570 -0.3386 H 1 UNK 0.0660 21 H6 0.0543 -0.7894 0.7151 H 1 UNK 0.0656 22 H7 1.0835 1.0577 -1.1360 H 1 UNK 0.0625 23 H8 5.0361 -1.4644 1.7447 H 1 UNK 0.0662 24 H9 3.7821 1.9576 -1.5213 H 1 UNK 0.0661 @BOND 1 3 13 1 2 3 4 1 3 14 13 ar 4 14 9 ar 5 13 12 ar 6 8 9 1 7 8 7 2 8 9 10 ar 9 2 1 1 10 12 1 1 11 12 11 ar 12 7 6 1 13 10 11 ar 14 10 6 1 15 6 5 2 16 2 15 1 17 2 16 1 18 2 17 1 19 4 18 1 20 4 19 1 21 4 20 1 22 7 21 1 23 8 22 1 24 11 23 1 25 14 24 1 @MOLECULE FDBF01900 25 26 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.1790 -1.6130 -0.1530 C.3 1 UNK -0.0551 2 O 6.3450 1.8190 -1.0690 O.3 1 UNK -0.4951 3 C1 6.6830 3.0370 -0.4100 C.3 1 UNK 0.0788 4 O1 2.2810 -2.1290 1.9540 O.2 1 UNK -0.2918 5 C2 2.2700 -1.2020 1.1640 C.2 1 UNK 0.1665 6 C3 1.0450 -0.5700 0.5270 C.3 1 UNK 0.0233 7 C4 1.6070 0.4740 -0.4650 C.3 1 UNK -0.0173 8 C5 3.0840 0.4440 -0.2290 C.ar 1 UNK -0.0328 9 C6 3.4660 -0.5210 0.6940 C.ar 1 UNK 0.0211 10 C7 4.7820 -0.7390 1.0560 C.ar 1 UNK -0.0475 11 C8 5.7530 0.0610 0.4530 C.ar 1 UNK -0.0193 12 C9 5.3880 1.0430 -0.4830 C.ar 1 UNK 0.1204 13 C10 4.0480 1.2380 -0.8310 C.ar 1 UNK -0.0161 14 H -0.6738 -1.1379 -0.5911 H 1 UNK 0.0237 15 H1 -0.1454 -2.3330 0.5690 H 1 UNK 0.0237 16 H2 0.7453 -2.1039 -0.9167 H 1 UNK 0.0237 17 H3 7.4398 3.5467 -0.9688 H 1 UNK 0.0660 18 H4 7.0490 2.8215 0.5721 H 1 UNK 0.0660 19 H5 5.8139 3.6570 -0.3386 H 1 UNK 0.0660 20 H6 0.4014 -0.1097 1.2472 H 1 UNK 0.0381 21 H7 1.3780 0.2010 -1.4739 H 1 UNK 0.0320 22 H8 1.1875 1.4473 -0.3181 H 1 UNK 0.0320 23 H9 5.0361 -1.4644 1.7447 H 1 UNK 0.0626 24 H10 6.7473 -0.0696 0.6965 H 1 UNK 0.0654 25 H11 3.7821 1.9576 -1.5213 H 1 UNK 0.0657 @BOND 1 2 12 1 2 2 3 1 3 13 12 ar 4 13 8 ar 5 12 11 ar 6 7 8 1 7 7 6 1 8 8 9 ar 9 1 6 1 10 11 10 ar 11 6 5 1 12 9 10 ar 13 9 5 1 14 5 4 2 15 1 14 1 16 1 15 1 17 1 16 1 18 3 17 1 19 3 18 1 20 3 19 1 21 6 20 1 22 7 21 1 23 7 22 1 24 10 23 1 25 11 24 1 26 13 25 1 @MOLECULE FDBF01901 25 26 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.1790 -1.6130 -0.1530 C.3 1 UNK -0.0551 2 O 7.0640 -0.1210 0.7810 O.3 1 UNK -0.4951 3 C1 7.8020 -1.0580 0.0000 C.3 1 UNK 0.0788 4 O1 2.2810 -2.1290 1.9540 O.2 1 UNK -0.2918 5 C2 2.2700 -1.2020 1.1640 C.2 1 UNK 0.1666 6 C3 1.0450 -0.5700 0.5270 C.3 1 UNK 0.0233 7 C4 1.6070 0.4740 -0.4650 C.3 1 UNK -0.0174 8 C5 3.0840 0.4440 -0.2290 C.ar 1 UNK -0.0360 9 C6 3.4660 -0.5210 0.6940 C.ar 1 UNK 0.0243 10 C7 4.7820 -0.7390 1.0560 C.ar 1 UNK -0.0092 11 C8 5.7530 0.0610 0.4530 C.ar 1 UNK 0.1208 12 C9 5.3880 1.0430 -0.4830 C.ar 1 UNK -0.0197 13 C10 4.0480 1.2380 -0.8310 C.ar 1 UNK -0.0544 14 H -0.6738 -1.1379 -0.5911 H 1 UNK 0.0237 15 H1 -0.1454 -2.3330 0.5690 H 1 UNK 0.0237 16 H2 0.7453 -2.1039 -0.9167 H 1 UNK 0.0237 17 H3 8.8091 -1.1060 0.3582 H 1 UNK 0.0660 18 H4 7.8020 -0.7472 -1.0239 H 1 UNK 0.0660 19 H5 7.3487 -2.0240 0.0795 H 1 UNK 0.0660 20 H6 0.4014 -0.1097 1.2472 H 1 UNK 0.0381 21 H7 1.3780 0.2010 -1.4739 H 1 UNK 0.0320 22 H8 1.1875 1.4473 -0.3181 H 1 UNK 0.0320 23 H9 5.0361 -1.4644 1.7447 H 1 UNK 0.0661 24 H10 6.1180 1.6277 -0.9191 H 1 UNK 0.0654 25 H11 3.7821 1.9576 -1.5213 H 1 UNK 0.0622 @BOND 1 13 12 ar 2 13 8 ar 3 12 11 ar 4 7 8 1 5 7 6 1 6 8 9 ar 7 1 6 1 8 3 2 1 9 11 2 1 10 11 10 ar 11 6 5 1 12 9 10 ar 13 9 5 1 14 5 4 2 15 1 14 1 16 1 15 1 17 1 16 1 18 3 17 1 19 3 18 1 20 3 19 1 21 6 20 1 22 7 21 1 23 7 22 1 24 10 23 1 25 12 24 1 26 13 25 1 @MOLECULE FDBF01903 29 30 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.1790 -1.6130 -0.1530 C.3 1 UNK -0.0551 2 O 7.0640 -0.1210 0.7810 O.3 1 UNK -0.4914 3 C1 7.8020 -1.0580 0.0000 C.3 1 UNK 0.0790 4 O1 6.3450 1.8190 -1.0690 O.3 1 UNK -0.4914 5 C2 6.6830 3.0370 -0.4100 C.3 1 UNK 0.0790 6 O2 2.2810 -2.1290 1.9540 O.2 1 UNK -0.2918 7 C3 2.2700 -1.2020 1.1640 C.2 1 UNK 0.1666 8 C4 1.0450 -0.5700 0.5270 C.3 1 UNK 0.0233 9 C5 1.6070 0.4740 -0.4650 C.3 1 UNK -0.0173 10 C6 3.0840 0.4440 -0.2290 C.ar 1 UNK -0.0325 11 C7 3.4660 -0.5210 0.6940 C.ar 1 UNK 0.0245 12 C8 4.7820 -0.7390 1.0560 C.ar 1 UNK -0.0056 13 C9 5.7530 0.0610 0.4530 C.ar 1 UNK 0.1622 14 C10 5.3880 1.0430 -0.4830 C.ar 1 UNK 0.1618 15 C11 4.0480 1.2380 -0.8310 C.ar 1 UNK -0.0124 16 H -0.6738 -1.1379 -0.5911 H 1 UNK 0.0237 17 H1 -0.1454 -2.3330 0.5690 H 1 UNK 0.0237 18 H2 0.7453 -2.1039 -0.9167 H 1 UNK 0.0237 19 H3 8.8091 -1.1060 0.3582 H 1 UNK 0.0660 20 H4 7.8020 -0.7472 -1.0239 H 1 UNK 0.0660 21 H5 7.3487 -2.0240 0.0795 H 1 UNK 0.0660 22 H6 7.4398 3.5467 -0.9688 H 1 UNK 0.0660 23 H7 7.0490 2.8215 0.5721 H 1 UNK 0.0660 24 H8 5.8139 3.6570 -0.3386 H 1 UNK 0.0660 25 H9 0.4014 -0.1097 1.2472 H 1 UNK 0.0381 26 H10 1.3780 0.2010 -1.4739 H 1 UNK 0.0320 27 H11 1.1875 1.4473 -0.3181 H 1 UNK 0.0320 28 H12 5.0361 -1.4644 1.7447 H 1 UNK 0.0662 29 H13 3.7821 1.9576 -1.5213 H 1 UNK 0.0658 @BOND 1 4 14 1 2 4 5 1 3 15 14 ar 4 15 10 ar 5 14 13 ar 6 9 10 1 7 9 8 1 8 10 11 ar 9 1 8 1 10 3 2 1 11 13 2 1 12 13 12 ar 13 8 7 1 14 11 12 ar 15 11 7 1 16 7 6 2 17 1 16 1 18 1 17 1 19 1 18 1 20 3 19 1 21 3 20 1 22 3 21 1 23 5 22 1 24 5 23 1 25 5 24 1 26 8 25 1 27 9 26 1 28 9 27 1 29 12 28 1 30 15 29 1 @MOLECULE FDBF01904 16 17 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.2810 -2.1290 1.9540 O.2 1 UNK -0.2873 2 C 2.2700 -1.2020 1.1640 C.2 1 UNK 0.1866 3 C1 1.0450 -0.5700 0.5270 C.2 1 UNK -0.0138 4 C2 1.6070 0.4740 -0.4650 C.2 1 UNK -0.0503 5 C3 3.0840 0.4440 -0.2290 C.ar 1 UNK -0.0141 6 C4 3.4660 -0.5210 0.6940 C.ar 1 UNK 0.0288 7 C5 4.7820 -0.7390 1.0560 C.ar 1 UNK -0.0504 8 C6 5.7530 0.0610 0.4530 C.ar 1 UNK -0.0611 9 C7 5.3880 1.0430 -0.4830 C.ar 1 UNK -0.0612 10 C8 4.0480 1.2380 -0.8310 C.ar 1 UNK -0.0539 11 H 0.0543 -0.7894 0.7151 H 1 UNK 0.0656 12 H1 1.0835 1.0577 -1.1360 H 1 UNK 0.0625 13 H2 5.0361 -1.4644 1.7447 H 1 UNK 0.0625 14 H3 6.7473 -0.0696 0.6965 H 1 UNK 0.0618 15 H4 6.1180 1.6277 -0.9191 H 1 UNK 0.0618 16 H5 3.7821 1.9576 -1.5213 H 1 UNK 0.0624 @BOND 1 1 2 2 2 2 3 1 3 2 6 1 4 3 4 2 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 3 11 1 13 4 12 1 14 7 13 1 15 8 14 1 16 9 15 1 17 10 16 1 @MOLECULE FDBF01905 14 14 0 0 0 SMALL GASTEIGER @ATOM 1 Cl 8.3270 -1.3450 -1.0580 Cl 1 UNK -0.0835 2 C 6.8420 -0.6290 -0.5660 C.ar 1 UNK 0.0411 3 C1 6.8100 0.2210 0.5400 C.ar 1 UNK -0.0417 4 C2 5.6060 0.8000 0.9400 C.ar 1 UNK -0.0397 5 C3 4.4240 0.5340 0.2370 C.ar 1 UNK 0.0246 6 C4 4.4650 -0.3210 -0.8720 C.ar 1 UNK -0.0397 7 C5 5.6700 -0.9000 -1.2720 C.ar 1 UNK -0.0417 8 N 3.2160 1.1160 0.6380 N.pl3 1 UNK -0.3580 9 H 7.6774 0.4213 1.0621 H 1 UNK 0.0633 10 H1 5.5858 1.4280 1.7586 H 1 UNK 0.0636 11 H2 3.5993 -0.5237 -1.3960 H 1 UNK 0.0636 12 H3 5.6940 -1.5286 -2.0901 H 1 UNK 0.0633 13 H4 2.3885 0.9253 0.1399 H 1 UNK 0.1423 14 H5 3.1938 1.7161 1.4181 H 1 UNK 0.1423 @BOND 1 7 6 ar 2 7 2 ar 3 1 2 1 4 6 5 ar 5 2 3 ar 6 5 8 1 7 5 4 ar 8 3 4 ar 9 3 9 1 10 4 10 1 11 6 11 1 12 7 12 1 13 8 13 1 14 8 14 1 @MOLECULE FDBF01906 24 26 0 0 0 SMALL GASTEIGER @ATOM 1 N -2.1420 -0.7640 0.0650 N.ar 1 UNK -0.2436 2 C -0.8510 -0.2180 0.2000 C.ar 1 UNK 0.0916 3 C1 0.2660 -1.2040 0.3550 C.ar 1 UNK 0.0900 4 N1 0.1120 -2.4930 0.3730 N.ar 1 UNK -0.2436 5 C2 -1.1810 -3.0180 0.2380 C.ar 1 UNK 0.0899 6 C3 -2.3100 -2.1900 0.0840 C.ar 1 UNK 0.0899 7 C4 -3.5720 -2.8030 -0.0500 C.ar 1 UNK -0.0342 8 C5 -3.7060 -4.1930 -0.0270 C.ar 1 UNK -0.0596 9 C6 -2.5850 -4.9980 0.1290 C.ar 1 UNK -0.0596 10 C7 -1.3290 -4.4120 0.2600 C.ar 1 UNK -0.0342 11 C8 1.6460 -0.6810 0.5000 C.ar 1 UNK -0.0325 12 C9 1.9510 0.6200 0.5040 C.ar 1 UNK -0.0389 13 C10 0.8550 1.6110 0.3560 C.ar 1 UNK 0.0267 14 N2 1.0970 2.8860 0.3550 N.pl3 1 UNK -0.3579 15 C11 -0.5250 1.0870 0.2080 C.ar 1 UNK -0.0135 16 H -4.4117 -2.2145 -0.1671 H 1 UNK 0.0639 17 H1 -4.6391 -4.6225 -0.1260 H 1 UNK 0.0618 18 H2 -2.6826 -6.0252 0.1477 H 1 UNK 0.0618 19 H3 -0.4966 -5.0111 0.3747 H 1 UNK 0.0639 20 H4 2.4153 -1.3610 0.6038 H 1 UNK 0.0640 21 H5 2.9298 0.9302 0.6080 H 1 UNK 0.0637 22 H6 2.0207 3.2118 0.4546 H 1 UNK 0.1423 23 H7 0.3569 3.5274 0.2546 H 1 UNK 0.1423 24 H8 -1.2893 1.7725 0.1038 H 1 UNK 0.0658 @BOND 1 1 2 ar 2 1 6 ar 3 2 3 ar 4 2 15 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 14 1 17 13 15 ar 18 7 16 1 19 8 17 1 20 9 18 1 21 10 19 1 22 11 20 1 23 12 21 1 24 14 22 1 25 14 23 1 26 15 24 1 @MOLECULE FDBF01907 14 13 0 0 0 SMALL GASTEIGER @ATOM 1 N 1.2890 0.6920 0.2750 N.3 1 UNK -0.2567 2 N1 1.3320 -0.5230 -0.3030 N.3 1 UNK -0.1930 3 C 3.4890 -0.9450 0.7430 C.3 1 UNK 0.0031 4 N2 2.3800 -1.3510 -0.1000 N.3 1 UNK -0.2358 5 C1 2.3940 -2.6580 -0.7280 C.3 1 UNK 0.0031 6 H 0.4272 1.1664 0.0055 H 1 UNK 0.1381 7 H1 2.0906 1.2430 -0.0318 H 1 UNK 0.1381 8 H2 0.5009 -1.0238 0.0115 H 1 UNK 0.1600 9 H3 4.2150 -1.7302 0.7800 H 1 UNK 0.0405 10 H4 3.1309 -0.7435 1.7310 H 1 UNK 0.0405 11 H5 3.9389 -0.0619 0.3397 H 1 UNK 0.0405 12 H6 1.5037 -2.7847 -1.3078 H 1 UNK 0.0405 13 H7 2.4393 -3.4156 0.0262 H 1 UNK 0.0405 14 H8 3.2494 -2.7381 -1.3658 H 1 UNK 0.0405 @BOND 1 5 4 1 2 2 4 1 3 2 1 1 4 4 3 1 5 1 6 1 6 1 7 1 7 2 8 1 8 3 9 1 9 3 10 1 10 3 11 1 11 5 12 1 12 5 13 1 13 5 14 1 @MOLECULE FDBF01908 18 17 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.9770 0.3190 0.0920 C.3 1 UNK -0.0021 2 C1 1.8750 0.6360 -1.4010 C.3 1 UNK -0.0195 3 N 2.0790 -1.1380 0.2410 N.4 1 UNK 0.2284 4 C2 3.2500 -1.6400 -0.4560 C.3 1 UNK -0.0445 5 C3 0.7610 0.8380 0.8930 C.3 1 UNK 0.0866 6 O 0.6790 2.2620 0.7870 O.3 1 UNK -0.3895 7 H 2.8405 0.8141 0.4846 H 1 UNK 0.0870 8 H1 1.0155 0.1483 -1.8113 H 1 UNK 0.0285 9 H2 2.7550 0.2880 -1.9004 H 1 UNK 0.0285 10 H3 1.7832 1.6935 -1.5356 H 1 UNK 0.0285 11 H4 2.1530 -1.3697 1.2316 H 1 UNK 0.2014 12 H5 1.2463 -1.5696 -0.1599 H 1 UNK 0.2014 13 H6 4.1299 -1.1930 -0.0427 H 1 UNK 0.0777 14 H7 3.1793 -1.3941 -1.4950 H 1 UNK 0.0777 15 H8 3.3035 -2.7028 -0.3439 H 1 UNK 0.0777 16 H9 0.8711 0.5647 1.9216 H 1 UNK 0.0613 17 H10 -0.1329 0.4036 0.4966 H 1 UNK 0.0613 18 H11 1.4877 2.6600 1.1454 H 1 UNK 0.2097 @BOND 1 2 1 1 2 4 3 1 3 1 3 1 4 1 5 1 5 6 5 1 6 1 7 1 7 2 8 1 8 2 9 1 9 2 10 1 10 3 11 1 11 3 12 1 12 4 13 1 13 4 14 1 14 4 15 1 15 5 16 1 16 5 17 1 17 6 18 1 @MOLECULE FDBF01909 16 17 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.6500 1.6850 0.0030 O.2 1 UNK -0.2443 2 C 1.9630 0.6760 0.0010 C.2 1 UNK 0.3532 3 N 0.5860 0.7930 0.0010 N.am 1 UNK -0.2325 4 C1 -0.2630 -0.2750 -0.0010 C.3 1 UNK 0.1846 5 N1 0.2230 -1.5300 -0.0020 N.3 1 UNK -0.1110 6 N2 1.4610 -1.7250 -0.0020 N.3 1 UNK -0.0597 7 N3 2.3380 -0.6590 -0.0010 N.am 1 UNK -0.1987 8 C2 -1.5250 0.2750 -0.0020 C.3 1 UNK 0.0740 9 N4 -1.4680 1.6450 0.0000 N.3 1 UNK -0.2413 10 C3 -0.1840 1.9270 0.0020 C.3 1 UNK 0.1062 11 C4 3.7590 -0.9580 -0.0010 C.3 1 UNK 0.0370 12 H -2.3999 -0.2724 -0.0040 H 1 UNK 0.0868 13 H1 0.1979 2.8857 0.0041 H 1 UNK 0.1034 14 H2 4.3157 -0.0442 -0.0002 H 1 UNK 0.0475 15 H3 4.0043 -1.5243 -0.8751 H 1 UNK 0.0475 16 H4 4.0040 -1.5257 0.8722 H 1 UNK 0.0475 @BOND 1 1 2 2 2 2 3 am 3 2 7 am 4 3 4 1 5 3 10 1 6 4 5 1 7 4 8 1 8 5 6 1 9 6 7 1 10 7 11 1 11 8 9 1 12 9 10 1 13 8 12 1 14 10 13 1 15 11 14 1 16 11 15 1 17 11 16 1 @MOLECULE FDBF01910 10 9 0 0 0 SMALL GASTEIGER @ATOM 1 O -1.6170 1.3590 -0.0080 O.2 1 UNK -0.2954 2 C -1.4490 0.1410 -0.0070 C.2 1 UNK 0.1644 3 N -3.8690 -0.1250 0.0260 N.4 1 UNK 0.2237 4 C1 -2.6040 -0.8450 0.0020 C.3 1 UNK 0.0212 5 H -0.4845 -0.2260 -0.0125 H 1 UNK 0.1083 6 H1 -4.6401 -0.7926 0.0319 H 1 UNK 0.1998 7 H2 -3.9387 0.4676 -0.8013 H 1 UNK 0.1998 8 H3 -3.9145 0.4545 0.8642 H 1 UNK 0.1998 9 H4 -2.5330 -1.4668 0.8699 H 1 UNK 0.0892 10 H5 -2.5588 -1.4490 -0.8800 H 1 UNK 0.0892 @BOND 1 1 2 2 2 2 4 1 3 4 3 1 4 2 5 1 5 3 6 1 6 3 7 1 7 3 8 1 8 4 9 1 9 4 10 1 @MOLECULE FDBF01911 12 11 0 0 0 SMALL GASTEIGER @ATOM 1 O -1.6170 1.3590 -0.0080 O.2 1 UNK -0.3010 2 C -1.4490 0.1410 -0.0070 C.2 1 UNK 0.1207 3 C1 -0.0610 -0.4870 -0.0240 C.3 1 UNK 0.0079 4 C2 1.0700 0.5370 -0.0200 C.3 1 UNK -0.0068 5 O1 3.4260 0.8320 0.0240 O.co2 1 UNK -0.5498 6 C3 2.4410 -0.1040 0.0050 C.2 1 UNK 0.0421 7 O2 2.6630 -1.3070 0.0030 O.co2 1 UNK -0.5498 8 H -2.2757 -0.4765 0.0058 H 1 UNK 0.1026 9 H1 0.0407 -1.1074 0.8418 H 1 UNK 0.0342 10 H2 0.0216 -1.0438 -0.9340 H 1 UNK 0.0342 11 H3 0.9667 1.1572 0.8458 H 1 UNK 0.0329 12 H4 0.9954 1.1032 -0.9248 H 1 UNK 0.0329 @BOND 1 3 4 1 2 3 2 1 3 4 6 1 4 1 2 2 5 7 6 ar 6 6 5 ar 7 2 8 1 8 3 9 1 9 3 10 1 10 4 11 1 11 4 12 1 @MOLECULE FDBF01912 13 12 0 0 0 SMALL GASTEIGER @ATOM 1 O -1.6170 1.3590 -0.0080 O.2 1 UNK -0.2921 2 C -1.4490 0.1410 -0.0070 C.2 1 UNK 0.1742 3 N -3.8690 -0.1250 0.0260 N.4 1 UNK 0.2239 4 C1 -2.6040 -0.8450 0.0020 C.3 1 UNK 0.0239 5 C2 -0.0610 -0.4870 -0.0240 C.3 1 UNK -0.0007 6 H -4.6401 -0.7926 0.0319 H 1 UNK 0.1998 7 H1 -3.9387 0.4676 -0.8013 H 1 UNK 0.1998 8 H2 -3.9145 0.4545 0.8642 H 1 UNK 0.1998 9 H3 -2.5330 -1.4668 0.8699 H 1 UNK 0.0894 10 H4 -2.5588 -1.4490 -0.8800 H 1 UNK 0.0894 11 H5 0.6798 0.2851 -0.0293 H 1 UNK 0.0308 12 H6 0.0467 -1.0906 -0.9009 H 1 UNK 0.0308 13 H7 0.0654 -1.0966 0.8463 H 1 UNK 0.0308 @BOND 1 5 2 1 2 1 2 2 3 2 4 1 4 4 3 1 5 3 6 1 6 3 7 1 7 3 8 1 8 4 9 1 9 4 10 1 10 5 11 1 11 5 12 1 12 5 13 1 @MOLECULE FDBF01913 16 16 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.6070 -0.7000 0.3760 O.3 1 UNK -0.4951 2 Cl -5.0720 0.6030 -0.3520 Cl 1 UNK -0.0835 3 C -3.4080 0.2210 -0.1390 C.ar 1 UNK 0.0412 4 C1 -2.5380 1.1710 0.3970 C.ar 1 UNK -0.0399 5 C2 -1.1890 0.8610 0.5700 C.ar 1 UNK -0.0186 6 C3 -0.7180 -0.3960 0.2060 C.ar 1 UNK 0.1202 7 C4 -1.5800 -1.3470 -0.3300 C.ar 1 UNK -0.0186 8 C5 -2.9290 -1.0370 -0.5030 C.ar 1 UNK -0.0399 9 C6 1.5290 0.3810 0.2800 C.3 1 UNK 0.0788 10 H -2.8923 2.1024 0.6653 H 1 UNK 0.0633 11 H1 -0.5431 1.5615 0.9665 H 1 UNK 0.0654 12 H2 -1.2233 -2.2774 -0.5984 H 1 UNK 0.0654 13 H3 -3.5727 -1.7389 -0.9005 H 1 UNK 0.0633 14 H4 2.5235 0.0160 0.4303 H 1 UNK 0.0660 15 H5 1.3006 1.1120 1.0273 H 1 UNK 0.0660 16 H6 1.4556 0.8273 -0.6897 H 1 UNK 0.0660 @BOND 1 8 7 ar 2 8 3 ar 3 2 3 1 4 7 6 ar 5 3 4 ar 6 6 1 1 7 6 5 ar 8 9 1 1 9 4 5 ar 10 4 10 1 11 5 11 1 12 7 12 1 13 8 13 1 14 9 14 1 15 9 15 1 16 9 16 1 @MOLECULE FDBF01914 20 20 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.6070 -0.7000 0.3760 O.3 1 UNK -0.4897 2 Cl -5.0720 0.6030 -0.3520 Cl 1 UNK -0.0835 3 C -3.4080 0.2210 -0.1390 C.ar 1 UNK 0.0412 4 C1 -2.5380 1.1710 0.3970 C.ar 1 UNK -0.0399 5 C2 -1.1890 0.8610 0.5700 C.ar 1 UNK -0.0186 6 C3 -0.7180 -0.3960 0.2060 C.ar 1 UNK 0.1207 7 C4 -1.5800 -1.3470 -0.3300 C.ar 1 UNK -0.0186 8 C5 -2.9290 -1.0370 -0.5030 C.ar 1 UNK -0.0399 9 C6 1.5290 0.3810 0.2800 C.3 1 UNK 0.1126 10 C7 2.8810 -0.1340 -0.1990 C.3 1 UNK 0.0783 11 O1 3.3790 -1.0740 0.7560 O.3 1 UNK -0.3917 12 H -2.8923 2.1024 0.6653 H 1 UNK 0.0633 13 H1 -0.5431 1.5615 0.9665 H 1 UNK 0.0654 14 H2 -1.2233 -2.2774 -0.5984 H 1 UNK 0.0654 15 H3 -3.5727 -1.7389 -0.9005 H 1 UNK 0.0633 16 H4 1.1575 1.1039 -0.4159 H 1 UNK 0.0720 17 H5 1.6444 0.8332 1.2428 H 1 UNK 0.0720 18 H6 3.5656 0.6832 -0.2903 H 1 UNK 0.0591 19 H7 2.7735 -0.6064 -1.1530 H 1 UNK 0.0591 20 H8 3.4740 -0.6396 1.6181 H 1 UNK 0.2095 @BOND 1 8 7 ar 2 8 3 ar 3 2 3 1 4 7 6 ar 5 10 9 1 6 10 11 1 7 3 4 ar 8 6 1 1 9 6 5 ar 10 9 1 1 11 4 5 ar 12 4 12 1 13 5 13 1 14 7 14 1 15 8 15 1 16 9 16 1 17 9 17 1 18 10 18 1 19 10 19 1 20 11 20 1 @MOLECULE FDBF01915 16 15 0 0 0 SMALL GASTEIGER @ATOM 1 C 5.4590 -0.9520 0.2910 C.3 1 UNK 0.0233 2 C1 6.7940 -0.2850 -0.0690 C.3 1 UNK -0.0491 3 C2 5.1600 -2.0760 -0.7100 C.3 1 UNK -0.0491 4 C3 5.5410 -1.5340 1.7090 C.3 1 UNK -0.0491 5 C4 4.3760 0.0550 0.2360 C.1 1 UNK -0.0997 6 C5 3.4950 0.8710 0.1900 C.1 1 UNK -0.1186 7 H 6.7351 0.1201 -1.0576 H 1 UNK 0.0244 8 H1 7.5784 -1.0116 -0.0274 H 1 UNK 0.0244 9 H2 6.9990 0.5014 0.6271 H 1 UNK 0.0244 10 H3 5.1033 -1.6683 -1.6976 H 1 UNK 0.0244 11 H4 4.2273 -2.5371 -0.4604 H 1 UNK 0.0244 12 H5 5.9410 -2.8063 -0.6700 H 1 UNK 0.0244 13 H6 6.3236 -2.2625 1.7508 H 1 UNK 0.0244 14 H7 4.6092 -1.9968 1.9590 H 1 UNK 0.0244 15 H8 5.7473 -0.7484 2.4056 H 1 UNK 0.0244 16 H9 2.7663 1.5460 0.1520 H 1 UNK 0.1228 @BOND 1 3 1 1 2 2 1 1 3 6 5 3 4 5 1 1 5 1 4 1 6 2 7 1 7 2 8 1 8 2 9 1 9 3 10 1 10 3 11 1 11 3 12 1 12 4 13 1 13 4 14 1 14 4 15 1 15 6 16 1 @MOLECULE FDBF01916 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.3760 0.0550 0.2360 C.1 1 UNK -0.1145 2 C1 3.4950 0.8710 0.1900 C.1 1 UNK -0.0780 3 C2 1.5120 1.8050 -0.8140 C.2 1 UNK -0.0905 4 C3 2.4550 1.8370 0.1380 C.2 1 UNK -0.0189 5 H 5.1047 -0.6200 0.2740 H 1 UNK 0.1231 6 H1 0.7679 2.5200 -0.8275 H 1 UNK 0.0541 7 H2 1.5300 1.0654 -1.5335 H 1 UNK 0.0541 8 H3 2.4247 2.5823 0.8512 H 1 UNK 0.0706 @BOND 1 3 4 2 2 4 2 1 3 2 1 3 4 1 5 1 5 3 6 1 6 3 7 1 7 4 8 1 @MOLECULE FDBF01917 20 19 0 0 0 SMALL GASTEIGER @ATOM 1 C 5.4590 -0.9520 0.2910 C.3 1 UNK 0.0239 2 C1 6.7940 -0.2850 -0.0690 C.3 1 UNK -0.0491 3 C2 5.1600 -2.0760 -0.7100 C.3 1 UNK -0.0491 4 C3 5.5410 -1.5340 1.7090 C.3 1 UNK -0.0491 5 C4 4.3760 0.0550 0.2360 C.1 1 UNK -0.0917 6 C5 3.4950 0.8710 0.1900 C.1 1 UNK -0.0741 7 C6 1.5120 1.8050 -0.8140 C.2 1 UNK -0.0905 8 C7 2.4550 1.8370 0.1380 C.2 1 UNK -0.0186 9 H 6.7351 0.1201 -1.0576 H 1 UNK 0.0244 10 H1 7.5784 -1.0116 -0.0274 H 1 UNK 0.0244 11 H2 6.9990 0.5014 0.6271 H 1 UNK 0.0244 12 H3 5.1033 -1.6683 -1.6976 H 1 UNK 0.0244 13 H4 4.2273 -2.5371 -0.4604 H 1 UNK 0.0244 14 H5 5.9410 -2.8063 -0.6700 H 1 UNK 0.0244 15 H6 6.3236 -2.2625 1.7508 H 1 UNK 0.0244 16 H7 4.6092 -1.9968 1.9590 H 1 UNK 0.0244 17 H8 5.7473 -0.7484 2.4056 H 1 UNK 0.0244 18 H9 0.7679 2.5200 -0.8275 H 1 UNK 0.0541 19 H10 1.5300 1.0654 -1.5335 H 1 UNK 0.0541 20 H11 2.4247 2.5823 0.8512 H 1 UNK 0.0706 @BOND 1 7 8 2 2 3 1 1 3 2 1 1 4 8 6 1 5 6 5 3 6 5 1 1 7 1 4 1 8 2 9 1 9 2 10 1 10 2 11 1 11 3 12 1 12 3 13 1 13 3 14 1 14 4 15 1 15 4 16 1 16 4 17 1 17 7 18 1 18 7 19 1 19 8 20 1 @MOLECULE FDBF01918 11 10 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.3760 0.0550 0.2360 C.1 1 UNK -0.1145 2 C1 3.4950 0.8710 0.1900 C.1 1 UNK -0.0778 3 C2 0.4020 2.8070 -0.9130 C.3 1 UNK -0.0459 4 C3 1.5120 1.8050 -0.8140 C.2 1 UNK -0.0789 5 C4 2.4550 1.8370 0.1380 C.2 1 UNK -0.0160 6 H 5.1047 -0.6200 0.2740 H 1 UNK 0.1231 7 H1 -0.2187 2.5700 -1.7518 H 1 UNK 0.0272 8 H2 0.8153 3.7857 -1.0404 H 1 UNK 0.0272 9 H3 -0.1832 2.7807 -0.0176 H 1 UNK 0.0272 10 H4 1.5525 1.0500 -1.5164 H 1 UNK 0.0575 11 H5 2.4247 2.5823 0.8512 H 1 UNK 0.0709 @BOND 1 3 4 1 2 4 5 2 3 5 2 1 4 2 1 3 5 1 6 1 6 3 7 1 7 3 8 1 8 3 9 1 9 4 10 1 10 5 11 1 @MOLECULE FDBF01919 17 16 0 0 0 SMALL GASTEIGER @ATOM 1 N -0.9060 2.1680 -0.8190 N.4 1 UNK 0.2277 2 C -1.9740 3.1640 -0.9180 C.3 1 UNK -0.0446 3 C1 4.3760 0.0550 0.2360 C.1 1 UNK -0.1145 4 C2 3.4950 0.8710 0.1900 C.1 1 UNK -0.0776 5 C3 0.4020 2.8070 -0.9130 C.3 1 UNK -0.0142 6 C4 1.5120 1.8050 -0.8140 C.2 1 UNK -0.0314 7 C5 2.4550 1.8370 0.1380 C.2 1 UNK -0.0108 8 H -1.0050 1.4937 -1.5779 H 1 UNK 0.2014 9 H1 -0.9780 1.6971 0.0829 H 1 UNK 0.2014 10 H2 -1.9083 3.6649 -1.8612 H 1 UNK 0.0777 11 H3 -1.8707 3.8775 -0.1273 H 1 UNK 0.0777 12 H4 -2.9237 2.6777 -0.8378 H 1 UNK 0.0777 13 H5 5.1047 -0.6200 0.2740 H 1 UNK 0.1231 14 H6 0.5009 3.5150 -0.1169 H 1 UNK 0.0861 15 H7 0.4711 3.2912 -1.8647 H 1 UNK 0.0861 16 H8 1.5525 1.0500 -1.5164 H 1 UNK 0.0631 17 H9 2.4247 2.5823 0.8512 H 1 UNK 0.0711 @BOND 1 2 1 1 2 5 1 1 3 5 6 1 4 6 7 2 5 7 4 1 6 4 3 3 7 1 8 1 8 1 9 1 9 2 10 1 10 2 11 1 11 2 12 1 12 3 13 1 13 5 14 1 14 5 15 1 15 6 16 1 16 7 17 1 @MOLECULE FDBF01920 23 22 0 0 0 SMALL GASTEIGER @ATOM 1 C 5.4590 -0.9520 0.2910 C.3 1 UNK 0.0239 2 C1 6.7940 -0.2850 -0.0690 C.3 1 UNK -0.0491 3 C2 5.1600 -2.0760 -0.7100 C.3 1 UNK -0.0491 4 C3 5.5410 -1.5340 1.7090 C.3 1 UNK -0.0491 5 C4 4.3760 0.0550 0.2360 C.1 1 UNK -0.0916 6 C5 3.4950 0.8710 0.1900 C.1 1 UNK -0.0739 7 C6 0.4020 2.8070 -0.9130 C.3 1 UNK -0.0459 8 C7 1.5120 1.8050 -0.8140 C.2 1 UNK -0.0789 9 C8 2.4550 1.8370 0.1380 C.2 1 UNK -0.0157 10 H 6.7351 0.1201 -1.0576 H 1 UNK 0.0244 11 H1 7.5784 -1.0116 -0.0274 H 1 UNK 0.0244 12 H2 6.9990 0.5014 0.6271 H 1 UNK 0.0244 13 H3 5.1033 -1.6683 -1.6976 H 1 UNK 0.0244 14 H4 4.2273 -2.5371 -0.4604 H 1 UNK 0.0244 15 H5 5.9410 -2.8063 -0.6700 H 1 UNK 0.0244 16 H6 6.3236 -2.2625 1.7508 H 1 UNK 0.0244 17 H7 4.6092 -1.9968 1.9590 H 1 UNK 0.0244 18 H8 5.7473 -0.7484 2.4056 H 1 UNK 0.0244 19 H9 -0.2187 2.5700 -1.7518 H 1 UNK 0.0272 20 H10 0.8153 3.7857 -1.0404 H 1 UNK 0.0272 21 H11 -0.1832 2.7807 -0.0176 H 1 UNK 0.0272 22 H12 1.5525 1.0500 -1.5164 H 1 UNK 0.0575 23 H13 2.4247 2.5823 0.8512 H 1 UNK 0.0709 @BOND 1 7 8 1 2 8 9 2 3 3 1 1 4 2 1 1 5 9 6 1 6 6 5 3 7 5 1 1 8 1 4 1 9 2 10 1 10 2 11 1 11 2 12 1 12 3 13 1 13 3 14 1 14 3 15 1 15 4 16 1 16 4 17 1 17 4 18 1 18 7 19 1 19 7 20 1 20 7 21 1 21 8 22 1 22 9 23 1 @MOLECULE FDBF01921 20 19 0 0 0 SMALL GASTEIGER @ATOM 1 N -0.9060 2.1680 -0.8190 N.4 1 UNK 0.2338 2 C -1.9740 3.1640 -0.9180 C.3 1 UNK -0.0431 3 C1 -1.0240 1.4190 0.4340 C.3 1 UNK -0.0431 4 C2 4.3760 0.0550 0.2360 C.1 1 UNK -0.1145 5 C3 3.4950 0.8710 0.1900 C.1 1 UNK -0.0776 6 C4 0.4020 2.8070 -0.9130 C.3 1 UNK -0.0127 7 C5 1.5120 1.8050 -0.8140 C.2 1 UNK -0.0313 8 C6 2.4550 1.8370 0.1380 C.2 1 UNK -0.0108 9 H -0.9989 1.5151 -1.5971 H 1 UNK 0.2031 10 H1 -1.8908 3.8579 -0.1077 H 1 UNK 0.0778 11 H2 -2.9241 2.6740 -0.8719 H 1 UNK 0.0778 12 H3 -1.8878 3.6883 -1.8468 H 1 UNK 0.0778 13 H4 -0.9285 2.0907 1.2614 H 1 UNK 0.0778 14 H5 -0.2507 0.6811 0.4826 H 1 UNK 0.0778 15 H6 -1.9790 0.9380 0.4734 H 1 UNK 0.0778 16 H7 5.1047 -0.6200 0.2740 H 1 UNK 0.1231 17 H8 0.5009 3.5150 -0.1169 H 1 UNK 0.0861 18 H9 0.4711 3.2912 -1.8647 H 1 UNK 0.0861 19 H10 1.5525 1.0500 -1.5164 H 1 UNK 0.0631 20 H11 2.4247 2.5823 0.8512 H 1 UNK 0.0711 @BOND 1 2 1 1 2 6 1 1 3 6 7 1 4 1 3 1 5 7 8 2 6 8 5 1 7 5 4 3 8 1 9 1 9 2 10 1 10 2 11 1 11 2 12 1 12 3 13 1 13 3 14 1 14 3 15 1 15 4 16 1 16 6 17 1 17 6 18 1 18 7 19 1 19 8 20 1 @MOLECULE FDBF01923 30 31 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.0110 -1.4920 1.0430 C.ar 1 UNK 0.1055 2 C1 0.9520 -0.5990 1.0630 C.ar 1 UNK -0.0353 3 C2 -0.1440 -0.8210 0.2300 C.ar 1 UNK -0.0599 4 C3 -0.1670 -1.9340 -0.6120 C.ar 1 UNK -0.0616 5 C4 0.9080 -2.8230 -0.6210 C.ar 1 UNK -0.0599 6 C5 2.0050 -2.6000 0.2130 C.ar 1 UNK -0.0353 7 N 4.3740 -0.2570 1.0610 N.3 1 UNK -0.1665 8 C6 5.0150 -0.9890 -0.0680 C.3 1 UNK 0.0607 9 C7 6.0560 -0.0890 -0.7330 C.3 1 UNK -0.0189 10 N1 5.4450 1.1640 -1.1970 N.4 1 UNK 0.2289 11 C8 4.8280 1.8830 -0.0740 C.3 1 UNK -0.0189 12 C9 3.7620 1.0220 0.6030 C.3 1 UNK 0.0607 13 S 3.3990 -1.2100 2.0980 S.O2 1 UNK 0.0612 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 0.9741 0.2220 1.6879 H 1 UNK 0.0637 17 H1 -0.9384 -0.1622 0.2360 H 1 UNK 0.0618 18 H2 -0.9787 -2.0991 -1.2275 H 1 UNK 0.0618 19 H3 0.8923 -3.6455 -1.2442 H 1 UNK 0.0618 20 H4 2.8031 -3.2542 0.2109 H 1 UNK 0.0637 21 H5 5.4921 -1.8715 0.3042 H 1 UNK 0.0497 22 H6 4.2693 -1.2621 -0.7851 H 1 UNK 0.0497 23 H7 6.8264 0.1376 -0.0258 H 1 UNK 0.0827 24 H8 6.4641 -0.6040 -1.5775 H 1 UNK 0.0827 25 H9 4.7300 0.9512 -1.8926 H 1 UNK 0.2014 26 H10 6.1704 1.7526 -1.6066 H 1 UNK 0.2014 27 H11 4.3739 2.7804 -0.4393 H 1 UNK 0.0827 28 H12 5.5875 2.1146 0.6432 H 1 UNK 0.0827 29 H13 2.9773 0.8126 -0.0936 H 1 UNK 0.0497 30 H14 3.3610 1.5471 1.4446 H 1 UNK 0.0497 @BOND 1 10 9 1 2 10 11 1 3 9 8 1 4 5 4 ar 5 5 6 ar 6 4 3 ar 7 11 12 1 8 8 7 1 9 6 1 ar 10 3 2 ar 11 12 7 1 12 1 2 ar 13 1 13 1 14 7 13 1 15 13 15 2 16 13 14 2 17 2 16 1 18 3 17 1 19 4 18 1 20 5 19 1 21 6 20 1 22 8 21 1 23 8 22 1 24 9 23 1 25 9 24 1 26 10 25 1 27 10 26 1 28 11 27 1 29 11 28 1 30 12 29 1 31 12 30 1 @MOLECULE FDBF01924 36 37 0 0 0 SMALL GASTEIGER @ATOM 1 C 6.4390 2.0050 -1.8630 C.3 1 UNK -0.0347 2 C1 5.8010 3.2580 -2.4380 C.3 1 UNK -0.0245 3 C2 2.0110 -1.4920 1.0430 C.ar 1 UNK 0.1055 4 C3 0.9520 -0.5990 1.0630 C.ar 1 UNK -0.0353 5 C4 -0.1440 -0.8210 0.2300 C.ar 1 UNK -0.0599 6 C5 -0.1670 -1.9340 -0.6120 C.ar 1 UNK -0.0616 7 C6 0.9080 -2.8230 -0.6210 C.ar 1 UNK -0.0599 8 C7 2.0050 -2.6000 0.2130 C.ar 1 UNK -0.0353 9 N 4.3740 -0.2570 1.0610 N.3 1 UNK -0.1665 10 C8 5.0150 -0.9890 -0.0680 C.3 1 UNK 0.0608 11 C9 6.0560 -0.0890 -0.7330 C.3 1 UNK -0.0171 12 N1 5.4450 1.1640 -1.1970 N.4 1 UNK 0.2369 13 C10 4.8280 1.8830 -0.0740 C.3 1 UNK -0.0171 14 C11 3.7620 1.0220 0.6030 C.3 1 UNK 0.0608 15 S 3.3990 -1.2100 2.0980 S.O2 1 UNK 0.0612 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 7.1880 2.2887 -1.1535 H 1 UNK 0.0812 19 H1 6.8726 1.4463 -2.6659 H 1 UNK 0.0812 20 H2 5.3617 3.8296 -1.6473 H 1 UNK 0.0281 21 H3 5.0438 2.9819 -3.1418 H 1 UNK 0.0281 22 H4 6.5481 3.8451 -2.9300 H 1 UNK 0.0281 23 H5 0.9741 0.2220 1.6879 H 1 UNK 0.0637 24 H6 -0.9384 -0.1622 0.2360 H 1 UNK 0.0618 25 H7 -0.9787 -2.0991 -1.2275 H 1 UNK 0.0618 26 H8 0.8923 -3.6455 -1.2442 H 1 UNK 0.0618 27 H9 2.8031 -3.2542 0.2109 H 1 UNK 0.0637 28 H10 5.4921 -1.8715 0.3042 H 1 UNK 0.0497 29 H11 4.2693 -1.2621 -0.7851 H 1 UNK 0.0497 30 H12 6.8264 0.1376 -0.0258 H 1 UNK 0.0828 31 H13 6.4641 -0.6040 -1.5775 H 1 UNK 0.0828 32 H14 4.7152 0.9354 -1.8719 H 1 UNK 0.2034 33 H15 4.3739 2.7804 -0.4393 H 1 UNK 0.0828 34 H16 5.5875 2.1146 0.6432 H 1 UNK 0.0828 35 H17 2.9773 0.8126 -0.0936 H 1 UNK 0.0497 36 H18 3.3610 1.5471 1.4446 H 1 UNK 0.0497 @BOND 1 2 1 1 2 1 12 1 3 12 11 1 4 12 13 1 5 11 10 1 6 7 6 ar 7 7 8 ar 8 6 5 ar 9 13 14 1 10 10 9 1 11 8 3 ar 12 5 4 ar 13 14 9 1 14 3 4 ar 15 3 15 1 16 9 15 1 17 15 17 2 18 15 16 2 19 1 18 1 20 1 19 1 21 2 20 1 22 2 21 1 23 2 22 1 24 4 23 1 25 5 24 1 26 6 25 1 27 7 26 1 28 8 27 1 29 10 28 1 30 10 29 1 31 11 30 1 32 11 31 1 33 12 32 1 34 13 33 1 35 13 34 1 36 14 35 1 37 14 36 1 @MOLECULE FDBF01925 21 21 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.5880 0.3400 0.6970 O.2 1 UNK -0.4625 2 C 3.8950 -0.0200 0.6000 C.ar 1 UNK 0.1492 3 C1 4.6760 1.0740 0.3090 C.ar 1 UNK -0.0154 4 C2 3.7940 2.1760 0.2230 C.ar 1 UNK -0.0235 5 C3 2.5350 1.6780 0.4670 C.ar 1 UNK 0.0924 6 N 4.1450 -2.2200 -0.4350 N.4 1 UNK 0.2364 7 C4 2.7610 -2.5330 -0.7750 C.3 1 UNK -0.0429 8 C5 4.9350 -3.4390 -0.2970 C.3 1 UNK -0.0429 9 C6 4.1950 -1.4420 0.8150 C.3 1 UNK 0.0268 10 H 5.6997 1.0879 0.1795 H 1 UNK 0.0654 11 H1 4.0443 3.1561 0.0185 H 1 UNK 0.0649 12 H2 1.6708 2.2421 0.4743 H 1 UNK 0.1029 13 H3 4.5428 -1.6638 -1.1918 H 1 UNK 0.2032 14 H4 2.3248 -3.1174 0.0080 H 1 UNK 0.0778 15 H5 2.7350 -3.0868 -1.6902 H 1 UNK 0.0778 16 H6 2.2083 -1.6243 -0.8922 H 1 UNK 0.0778 17 H7 4.5326 -4.0372 0.4937 H 1 UNK 0.0778 18 H8 5.9489 -3.1832 -0.0702 H 1 UNK 0.0778 19 H9 4.9028 -3.9906 -1.2133 H 1 UNK 0.0778 20 H10 5.1758 -1.5270 1.2340 H 1 UNK 0.0898 21 H11 3.4517 -1.8367 1.4758 H 1 UNK 0.0898 @BOND 1 7 6 1 2 6 8 1 3 6 9 1 4 4 3 ar 5 4 5 ar 6 3 2 ar 7 5 1 ar 8 2 1 ar 9 2 9 1 10 3 10 1 11 4 11 1 12 5 12 1 13 6 13 1 14 7 14 1 15 7 15 1 16 7 16 1 17 8 17 1 18 8 18 1 19 8 19 1 20 9 20 1 21 9 21 1 @MOLECULE FDBF01926 15 15 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.5880 0.3400 0.6970 O.2 1 UNK -0.4651 2 C 3.8950 -0.0200 0.6000 C.ar 1 UNK 0.1022 3 C1 4.6760 1.0740 0.3090 C.ar 1 UNK -0.0207 4 C2 3.7940 2.1760 0.2230 C.ar 1 UNK -0.0207 5 C3 2.5350 1.6780 0.4670 C.ar 1 UNK 0.1022 6 C4 1.1730 2.3090 0.5230 C.3 1 UNK -0.0064 7 C5 4.1950 -1.4420 0.8150 C.3 1 UNK -0.0064 8 H 5.6997 1.0879 0.1795 H 1 UNK 0.0652 9 H1 4.0443 3.1561 0.0185 H 1 UNK 0.0652 10 H2 1.2574 3.3576 0.3273 H 1 UNK 0.0308 11 H3 0.7508 2.1604 1.4949 H 1 UNK 0.0308 12 H4 0.5407 1.8585 -0.2133 H 1 UNK 0.0308 13 H5 5.2479 -1.6036 0.7141 H 1 UNK 0.0308 14 H6 3.6727 -2.0303 0.0897 H 1 UNK 0.0308 15 H7 3.8828 -1.7278 1.7978 H 1 UNK 0.0308 @BOND 1 4 3 ar 2 4 5 ar 3 3 2 ar 4 5 6 1 5 5 1 ar 6 2 1 ar 7 2 7 1 8 3 8 1 9 4 9 1 10 6 10 1 11 6 11 1 12 6 12 1 13 7 13 1 14 7 14 1 15 7 15 1 @MOLECULE FDBF01927 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.5880 0.3400 0.6970 O.2 1 UNK -0.4670 2 C 3.8950 -0.0200 0.6000 C.ar 1 UNK 0.0921 3 C1 4.6760 1.0740 0.3090 C.ar 1 UNK -0.0236 4 C2 3.7940 2.1760 0.2230 C.ar 1 UNK -0.0199 5 C3 2.5350 1.6780 0.4670 C.ar 1 UNK 0.1144 6 S 0.3770 2.2920 -1.0990 S.3 1 UNK -0.1705 7 C4 1.1730 2.3090 0.5230 C.3 1 UNK 0.0488 8 H 4.2515 -0.9801 0.7270 H 1 UNK 0.1029 9 H1 5.6997 1.0879 0.1795 H 1 UNK 0.0649 10 H2 4.0443 3.1561 0.0185 H 1 UNK 0.0652 11 H3 -0.8506 2.8702 -1.0076 H 1 UNK 0.1021 12 H4 0.5650 1.7656 1.2158 H 1 UNK 0.0453 13 H5 1.2838 3.3265 0.8351 H 1 UNK 0.0453 @BOND 1 6 7 1 2 4 3 ar 3 4 5 ar 4 3 2 ar 5 5 7 1 6 5 1 ar 7 2 1 ar 8 2 8 1 9 3 9 1 10 4 10 1 11 6 11 1 12 7 12 1 13 7 13 1 @MOLECULE FDBF01928 16 16 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.5880 0.3400 0.6970 O.2 1 UNK -0.4640 2 C 3.8950 -0.0200 0.6000 C.ar 1 UNK 0.1022 3 C1 4.6760 1.0740 0.3090 C.ar 1 UNK -0.0207 4 C2 3.7940 2.1760 0.2230 C.ar 1 UNK -0.0196 5 C3 2.5350 1.6780 0.4670 C.ar 1 UNK 0.1147 6 S 0.3770 2.2920 -1.0990 S.3 1 UNK -0.1705 7 C4 1.1730 2.3090 0.5230 C.3 1 UNK 0.0488 8 C5 4.1950 -1.4420 0.8150 C.3 1 UNK -0.0064 9 H 5.6997 1.0879 0.1795 H 1 UNK 0.0652 10 H1 4.0443 3.1561 0.0185 H 1 UNK 0.0652 11 H2 -0.8506 2.8702 -1.0076 H 1 UNK 0.1021 12 H3 0.5650 1.7656 1.2158 H 1 UNK 0.0453 13 H4 1.2838 3.3265 0.8351 H 1 UNK 0.0453 14 H5 5.2479 -1.6036 0.7141 H 1 UNK 0.0308 15 H6 3.6727 -2.0303 0.0897 H 1 UNK 0.0308 16 H7 3.8828 -1.7278 1.7978 H 1 UNK 0.0308 @BOND 1 6 7 1 2 4 3 ar 3 4 5 ar 4 3 2 ar 5 5 7 1 6 5 1 ar 7 2 1 ar 8 2 8 1 9 3 9 1 10 4 10 1 11 6 11 1 12 7 12 1 13 7 13 1 14 8 14 1 15 8 15 1 16 8 16 1 @MOLECULE FDBF01929 16 16 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.5880 0.3400 0.6970 O.2 1 UNK -0.4670 2 C 3.8950 -0.0200 0.6000 C.ar 1 UNK 0.0921 3 C1 4.6760 1.0740 0.3090 C.ar 1 UNK -0.0236 4 C2 3.7940 2.1760 0.2230 C.ar 1 UNK -0.0199 5 C3 2.5350 1.6780 0.4670 C.ar 1 UNK 0.1146 6 C4 -1.1810 3.1070 -0.6320 C.3 1 UNK -0.0177 7 C5 1.1730 2.3090 0.5230 C.3 1 UNK 0.0515 8 S 0.3770 2.2920 -1.0990 S.3 1 UNK -0.1563 9 H 4.2515 -0.9801 0.7270 H 1 UNK 0.1029 10 H1 5.6997 1.0879 0.1795 H 1 UNK 0.0649 11 H2 4.0443 3.1561 0.0185 H 1 UNK 0.0652 12 H3 -1.8110 3.1921 -1.4927 H 1 UNK 0.0341 13 H4 -0.9714 4.0825 -0.2456 H 1 UNK 0.0341 14 H5 -1.6770 2.5257 0.1170 H 1 UNK 0.0341 15 H6 0.5650 1.7656 1.2158 H 1 UNK 0.0456 16 H7 1.2838 3.3265 0.8351 H 1 UNK 0.0456 @BOND 1 8 6 1 2 8 7 1 3 4 3 ar 4 4 5 ar 5 3 2 ar 6 5 7 1 7 5 1 ar 8 2 1 ar 9 2 9 1 10 3 10 1 11 4 11 1 12 6 12 1 13 6 13 1 14 6 14 1 15 7 15 1 16 7 16 1 @MOLECULE FDBF01930 24 24 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.5880 0.3400 0.6970 O.2 1 UNK -0.4595 2 C 3.8950 -0.0200 0.6000 C.ar 1 UNK 0.1496 3 C1 4.6760 1.0740 0.3090 C.ar 1 UNK -0.0151 4 C2 3.7940 2.1760 0.2230 C.ar 1 UNK -0.0205 5 C3 2.5350 1.6780 0.4670 C.ar 1 UNK 0.1025 6 N 4.1450 -2.2200 -0.4350 N.4 1 UNK 0.2364 7 C4 2.7610 -2.5330 -0.7750 C.3 1 UNK -0.0429 8 C5 4.9350 -3.4390 -0.2970 C.3 1 UNK -0.0429 9 C6 1.1730 2.3090 0.5230 C.3 1 UNK -0.0064 10 C7 4.1950 -1.4420 0.8150 C.3 1 UNK 0.0268 11 H 5.6997 1.0879 0.1795 H 1 UNK 0.0654 12 H1 4.0443 3.1561 0.0185 H 1 UNK 0.0652 13 H2 4.5428 -1.6638 -1.1918 H 1 UNK 0.2032 14 H3 2.3248 -3.1174 0.0080 H 1 UNK 0.0778 15 H4 2.7350 -3.0868 -1.6902 H 1 UNK 0.0778 16 H5 2.2083 -1.6243 -0.8922 H 1 UNK 0.0778 17 H6 4.5326 -4.0372 0.4937 H 1 UNK 0.0778 18 H7 5.9489 -3.1832 -0.0702 H 1 UNK 0.0778 19 H8 4.9028 -3.9906 -1.2133 H 1 UNK 0.0778 20 H9 1.2574 3.3576 0.3273 H 1 UNK 0.0308 21 H10 0.7508 2.1604 1.4949 H 1 UNK 0.0308 22 H11 0.5407 1.8585 -0.2133 H 1 UNK 0.0308 23 H12 5.1758 -1.5270 1.2340 H 1 UNK 0.0898 24 H13 3.4517 -1.8367 1.4758 H 1 UNK 0.0898 @BOND 1 7 6 1 2 6 8 1 3 6 10 1 4 4 3 ar 5 4 5 ar 6 3 2 ar 7 5 9 1 8 5 1 ar 9 2 1 ar 10 2 10 1 11 3 11 1 12 4 12 1 13 6 13 1 14 7 14 1 15 7 15 1 16 7 16 1 17 8 17 1 18 8 18 1 19 8 19 1 20 9 20 1 21 9 21 1 22 9 22 1 23 10 23 1 24 10 24 1 @MOLECULE FDBF01931 19 19 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.1810 3.1070 -0.6320 C.3 1 UNK -0.0177 2 O 2.5880 0.3400 0.6970 O.2 1 UNK -0.4640 3 C1 3.8950 -0.0200 0.6000 C.ar 1 UNK 0.1022 4 C2 4.6760 1.0740 0.3090 C.ar 1 UNK -0.0207 5 C3 3.7940 2.1760 0.2230 C.ar 1 UNK -0.0196 6 C4 2.5350 1.6780 0.4670 C.ar 1 UNK 0.1150 7 S 0.3770 2.2920 -1.0990 S.3 1 UNK -0.1563 8 C5 1.1730 2.3090 0.5230 C.3 1 UNK 0.0515 9 C6 4.1950 -1.4420 0.8150 C.3 1 UNK -0.0064 10 H -1.8110 3.1921 -1.4927 H 1 UNK 0.0341 11 H1 -0.9714 4.0825 -0.2456 H 1 UNK 0.0341 12 H2 -1.6770 2.5257 0.1170 H 1 UNK 0.0341 13 H3 5.6997 1.0879 0.1795 H 1 UNK 0.0652 14 H4 4.0443 3.1561 0.0185 H 1 UNK 0.0652 15 H5 0.5650 1.7656 1.2158 H 1 UNK 0.0456 16 H6 1.2838 3.3265 0.8351 H 1 UNK 0.0456 17 H7 5.2479 -1.6036 0.7141 H 1 UNK 0.0308 18 H8 3.6727 -2.0303 0.0897 H 1 UNK 0.0308 19 H9 3.8828 -1.7278 1.7978 H 1 UNK 0.0308 @BOND 1 7 1 1 2 7 8 1 3 5 4 ar 4 5 6 ar 5 4 3 ar 6 6 8 1 7 6 2 ar 8 3 2 ar 9 3 9 1 10 1 10 1 11 1 11 1 12 1 12 1 13 4 13 1 14 5 14 1 15 8 15 1 16 8 16 1 17 9 17 1 18 9 18 1 19 9 19 1 @MOLECULE FDBF01932 19 19 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.1290 2.1670 0.1030 C.3 1 UNK -0.0562 2 C1 -1.1810 3.1070 -0.6320 C.3 1 UNK -0.0087 3 O 2.5880 0.3400 0.6970 O.2 1 UNK -0.4670 4 C2 3.8950 -0.0200 0.6000 C.ar 1 UNK 0.0921 5 C3 4.6760 1.0740 0.3090 C.ar 1 UNK -0.0236 6 C4 3.7940 2.1760 0.2230 C.ar 1 UNK -0.0199 7 C5 2.5350 1.6780 0.4670 C.ar 1 UNK 0.1146 8 S 0.3770 2.2920 -1.0990 S.3 1 UNK -0.1532 9 C6 1.1730 2.3090 0.5230 C.3 1 UNK 0.0518 10 H -3.0270 2.6914 0.3550 H 1 UNK 0.0238 11 H1 -1.6592 1.8141 0.9972 H 1 UNK 0.0238 12 H2 -2.3665 1.3355 -0.5272 H 1 UNK 0.0238 13 H3 -1.6647 3.4585 -1.5194 H 1 UNK 0.0374 14 H4 -0.9425 3.9136 0.0294 H 1 UNK 0.0374 15 H5 4.2515 -0.9801 0.7270 H 1 UNK 0.1029 16 H6 5.6997 1.0879 0.1795 H 1 UNK 0.0649 17 H7 4.0443 3.1561 0.0185 H 1 UNK 0.0652 18 H8 0.5650 1.7656 1.2158 H 1 UNK 0.0456 19 H9 1.2838 3.3265 0.8351 H 1 UNK 0.0456 @BOND 1 8 2 1 2 8 9 1 3 2 1 1 4 6 5 ar 5 6 7 ar 6 5 4 ar 7 7 9 1 8 7 3 ar 9 4 3 ar 10 1 10 1 11 1 11 1 12 1 12 1 13 2 13 1 14 2 14 1 15 4 15 1 16 5 16 1 17 6 17 1 18 9 18 1 19 9 19 1 @MOLECULE FDBF01933 25 25 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.5880 0.3400 0.6970 O.2 1 UNK -0.4584 2 C 3.8950 -0.0200 0.6000 C.ar 1 UNK 0.1496 3 C1 4.6760 1.0740 0.3090 C.ar 1 UNK -0.0151 4 C2 3.7940 2.1760 0.2230 C.ar 1 UNK -0.0194 5 C3 2.5350 1.6780 0.4670 C.ar 1 UNK 0.1150 6 S 0.3770 2.2920 -1.0990 S.3 1 UNK -0.1705 7 N 4.1450 -2.2200 -0.4350 N.4 1 UNK 0.2364 8 C4 2.7610 -2.5330 -0.7750 C.3 1 UNK -0.0429 9 C5 4.9350 -3.4390 -0.2970 C.3 1 UNK -0.0429 10 C6 1.1730 2.3090 0.5230 C.3 1 UNK 0.0488 11 C7 4.1950 -1.4420 0.8150 C.3 1 UNK 0.0268 12 H 5.6997 1.0879 0.1795 H 1 UNK 0.0654 13 H1 4.0443 3.1561 0.0185 H 1 UNK 0.0652 14 H2 -0.8506 2.8702 -1.0076 H 1 UNK 0.1021 15 H3 4.5428 -1.6638 -1.1918 H 1 UNK 0.2032 16 H4 2.3248 -3.1174 0.0080 H 1 UNK 0.0778 17 H5 2.7350 -3.0868 -1.6902 H 1 UNK 0.0778 18 H6 2.2083 -1.6243 -0.8922 H 1 UNK 0.0778 19 H7 4.5326 -4.0372 0.4937 H 1 UNK 0.0778 20 H8 5.9489 -3.1832 -0.0702 H 1 UNK 0.0778 21 H9 4.9028 -3.9906 -1.2133 H 1 UNK 0.0778 22 H10 0.5650 1.7656 1.2158 H 1 UNK 0.0453 23 H11 1.2838 3.3265 0.8351 H 1 UNK 0.0453 24 H12 5.1758 -1.5270 1.2340 H 1 UNK 0.0898 25 H13 3.4517 -1.8367 1.4758 H 1 UNK 0.0898 @BOND 1 6 10 1 2 8 7 1 3 7 9 1 4 7 11 1 5 4 3 ar 6 4 5 ar 7 3 2 ar 8 5 10 1 9 5 1 ar 10 2 1 ar 11 2 11 1 12 3 12 1 13 4 13 1 14 6 14 1 15 7 15 1 16 8 16 1 17 8 17 1 18 8 18 1 19 9 19 1 20 9 20 1 21 9 21 1 22 10 22 1 23 10 23 1 24 11 24 1 25 11 25 1 @MOLECULE FDBF01934 22 22 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.1290 2.1670 0.1030 C.3 1 UNK -0.0562 2 C1 -1.1810 3.1070 -0.6320 C.3 1 UNK -0.0087 3 O 2.5880 0.3400 0.6970 O.2 1 UNK -0.4640 4 C2 3.8950 -0.0200 0.6000 C.ar 1 UNK 0.1022 5 C3 4.6760 1.0740 0.3090 C.ar 1 UNK -0.0207 6 C4 3.7940 2.1760 0.2230 C.ar 1 UNK -0.0196 7 C5 2.5350 1.6780 0.4670 C.ar 1 UNK 0.1150 8 S 0.3770 2.2920 -1.0990 S.3 1 UNK -0.1532 9 C6 1.1730 2.3090 0.5230 C.3 1 UNK 0.0518 10 C7 4.1950 -1.4420 0.8150 C.3 1 UNK -0.0064 11 H -3.0270 2.6914 0.3550 H 1 UNK 0.0238 12 H1 -1.6592 1.8141 0.9972 H 1 UNK 0.0238 13 H2 -2.3665 1.3355 -0.5272 H 1 UNK 0.0238 14 H3 -1.6647 3.4585 -1.5194 H 1 UNK 0.0374 15 H4 -0.9425 3.9136 0.0294 H 1 UNK 0.0374 16 H5 5.6997 1.0879 0.1795 H 1 UNK 0.0652 17 H6 4.0443 3.1561 0.0185 H 1 UNK 0.0652 18 H7 0.5650 1.7656 1.2158 H 1 UNK 0.0456 19 H8 1.2838 3.3265 0.8351 H 1 UNK 0.0456 20 H9 5.2479 -1.6036 0.7141 H 1 UNK 0.0308 21 H10 3.6727 -2.0303 0.0897 H 1 UNK 0.0308 22 H11 3.8828 -1.7278 1.7978 H 1 UNK 0.0308 @BOND 1 8 2 1 2 8 9 1 3 2 1 1 4 6 5 ar 5 6 7 ar 6 5 4 ar 7 7 9 1 8 7 3 ar 9 4 3 ar 10 4 10 1 11 1 11 1 12 1 12 1 13 1 13 1 14 2 14 1 15 2 15 1 16 5 16 1 17 6 17 1 18 9 18 1 19 9 19 1 20 10 20 1 21 10 21 1 22 10 22 1 @MOLECULE FDBF01935 26 26 0 0 0 SMALL GASTEIGER @ATOM 1 C 11.4130 -6.5610 -0.4950 C.2 1 UNK -0.0908 2 C1 11.4520 -5.3170 -0.0120 C.2 1 UNK -0.0851 3 C2 10.3760 -6.9970 -1.4910 C.3 1 UNK -0.0468 4 C3 10.4540 -4.2780 -0.4300 C.3 1 UNK -0.0227 5 C4 11.1120 -2.8850 -0.4170 C.3 1 UNK -0.0444 6 C5 10.0730 -1.8190 -0.8210 C.3 1 UNK -0.0263 7 C6 8.8810 -1.8510 0.1570 C.3 1 UNK 0.0553 8 C7 8.2250 -3.2470 0.1390 C.3 1 UNK -0.0263 9 C8 9.2680 -4.3060 0.5520 C.3 1 UNK -0.0444 10 O 7.9240 -0.8630 -0.2310 O.3 1 UNK -0.3918 11 H 12.1168 -7.2442 -0.1744 H 1 UNK 0.0566 12 H1 12.1875 -5.0637 0.6662 H 1 UNK 0.0572 13 H2 9.7290 -6.1748 -1.7153 H 1 UNK 0.0272 14 H3 9.8019 -7.8007 -1.0795 H 1 UNK 0.0272 15 H4 10.8586 -7.3260 -2.3875 H 1 UNK 0.0272 16 H5 10.1085 -4.4853 -1.4213 H 1 UNK 0.0343 17 H6 11.4766 -2.6724 0.5662 H 1 UNK 0.0272 18 H7 11.9258 -2.8696 -1.1115 H 1 UNK 0.0272 19 H8 9.7243 -2.0211 -1.8122 H 1 UNK 0.0290 20 H9 10.5296 -0.8518 -0.7885 H 1 UNK 0.0290 21 H10 9.2286 -1.6427 1.1473 H 1 UNK 0.0593 22 H11 7.8687 -3.4618 -0.8468 H 1 UNK 0.0290 23 H12 7.4040 -3.2660 0.8249 H 1 UNK 0.0290 24 H13 9.6193 -4.0927 1.5399 H 1 UNK 0.0272 25 H14 8.8152 -5.2753 0.5328 H 1 UNK 0.0272 26 H15 7.6094 -1.0526 -1.1288 H 1 UNK 0.2098 @BOND 1 3 1 1 2 6 5 1 3 6 7 1 4 1 2 2 5 4 5 1 6 4 2 1 7 4 9 1 8 10 7 1 9 8 7 1 10 8 9 1 11 1 11 1 12 2 12 1 13 3 13 1 14 3 14 1 15 3 15 1 16 4 16 1 17 5 17 1 18 5 18 1 19 6 19 1 20 6 20 1 21 7 21 1 22 8 22 1 23 8 23 1 24 9 24 1 25 9 25 1 26 10 26 1 @MOLECULE FDBF01936 23 23 0 0 0 SMALL GASTEIGER @ATOM 1 C 10.4540 -4.2780 -0.4300 C.3 1 UNK -0.0506 2 C1 11.1120 -2.8850 -0.4170 C.3 1 UNK -0.0506 3 C2 10.0730 -1.8190 -0.8210 C.3 1 UNK -0.0244 4 C3 8.8810 -1.8510 0.1570 C.3 1 UNK 0.0813 5 C4 8.2250 -3.2470 0.1390 C.3 1 UNK 0.0841 6 C5 9.2680 -4.3060 0.5520 C.3 1 UNK -0.0242 7 O 7.9240 -0.8630 -0.2310 O.3 1 UNK -0.3892 8 O1 7.1140 -3.2630 1.0420 O.3 1 UNK -0.3772 9 C6 6.4120 -4.5050 0.9370 C.3 1 UNK 0.0369 10 H 11.1742 -5.0134 -0.1377 H 1 UNK 0.0266 11 H1 10.0997 -4.4913 -1.4168 H 1 UNK 0.0266 12 H2 11.4766 -2.6724 0.5662 H 1 UNK 0.0266 13 H3 11.9258 -2.8696 -1.1115 H 1 UNK 0.0266 14 H4 9.7243 -2.0211 -1.8122 H 1 UNK 0.0291 15 H5 10.5296 -0.8518 -0.7885 H 1 UNK 0.0291 16 H6 9.2286 -1.6427 1.1473 H 1 UNK 0.0619 17 H7 7.8728 -3.4715 -0.8461 H 1 UNK 0.0621 18 H8 9.6193 -4.0927 1.5399 H 1 UNK 0.0291 19 H9 8.8152 -5.2753 0.5328 H 1 UNK 0.0291 20 H10 7.6094 -1.0526 -1.1288 H 1 UNK 0.2099 21 H11 5.5847 -4.5056 1.6156 H 1 UNK 0.0524 22 H12 7.0734 -5.3102 1.1802 H 1 UNK 0.0524 23 H13 6.0528 -4.6282 -0.0634 H 1 UNK 0.0524 @BOND 1 3 2 1 2 3 4 1 3 1 2 1 4 1 6 1 5 7 4 1 6 5 4 1 7 5 6 1 8 5 8 1 9 9 8 1 10 1 10 1 11 1 11 1 12 2 12 1 13 2 13 1 14 3 14 1 15 3 15 1 16 4 16 1 17 5 17 1 18 6 18 1 19 6 19 1 20 7 20 1 21 9 21 1 22 9 22 1 23 9 23 1 @MOLECULE FDBF01937 30 30 0 0 0 SMALL GASTEIGER @ATOM 1 C 11.4130 -6.5610 -0.4950 C.2 1 UNK -0.0908 2 C1 11.4520 -5.3170 -0.0120 C.2 1 UNK -0.0850 3 C2 10.3760 -6.9970 -1.4910 C.3 1 UNK -0.0468 4 C3 10.4540 -4.2780 -0.4300 C.3 1 UNK -0.0204 5 C4 11.1120 -2.8850 -0.4170 C.3 1 UNK -0.0443 6 C5 10.0730 -1.8190 -0.8210 C.3 1 UNK -0.0239 7 C6 8.8810 -1.8510 0.1570 C.3 1 UNK 0.0813 8 C7 8.2250 -3.2470 0.1390 C.3 1 UNK 0.0847 9 C8 9.2680 -4.3060 0.5520 C.3 1 UNK -0.0179 10 O 7.9240 -0.8630 -0.2310 O.3 1 UNK -0.3892 11 O1 7.1140 -3.2630 1.0420 O.3 1 UNK -0.3772 12 C9 6.4120 -4.5050 0.9370 C.3 1 UNK 0.0369 13 H 12.1168 -7.2442 -0.1744 H 1 UNK 0.0566 14 H1 12.1875 -5.0637 0.6662 H 1 UNK 0.0572 15 H2 9.7290 -6.1748 -1.7153 H 1 UNK 0.0272 16 H3 9.8019 -7.8007 -1.0795 H 1 UNK 0.0272 17 H4 10.8586 -7.3260 -2.3875 H 1 UNK 0.0272 18 H5 10.1085 -4.4853 -1.4213 H 1 UNK 0.0344 19 H6 11.4766 -2.6724 0.5662 H 1 UNK 0.0272 20 H7 11.9258 -2.8696 -1.1115 H 1 UNK 0.0272 21 H8 9.7243 -2.0211 -1.8122 H 1 UNK 0.0291 22 H9 10.5296 -0.8518 -0.7885 H 1 UNK 0.0291 23 H10 9.2286 -1.6427 1.1473 H 1 UNK 0.0619 24 H11 7.8728 -3.4715 -0.8461 H 1 UNK 0.0622 25 H12 9.6193 -4.0927 1.5399 H 1 UNK 0.0297 26 H13 8.8152 -5.2753 0.5328 H 1 UNK 0.0297 27 H14 7.6094 -1.0526 -1.1288 H 1 UNK 0.2099 28 H15 5.5847 -4.5056 1.6156 H 1 UNK 0.0524 29 H16 7.0734 -5.3102 1.1802 H 1 UNK 0.0524 30 H17 6.0528 -4.6282 -0.0634 H 1 UNK 0.0524 @BOND 1 3 1 1 2 6 5 1 3 6 7 1 4 1 2 2 5 4 5 1 6 4 2 1 7 4 9 1 8 10 7 1 9 8 7 1 10 8 9 1 11 8 11 1 12 12 11 1 13 1 13 1 14 2 14 1 15 3 15 1 16 3 16 1 17 3 17 1 18 4 18 1 19 5 19 1 20 5 20 1 21 6 21 1 22 6 22 1 23 7 23 1 24 8 24 1 25 9 25 1 26 9 26 1 27 10 27 1 28 12 28 1 29 12 29 1 30 12 30 1 @MOLECULE FDBF01938 27 27 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.0820 -0.0500 0.4440 C.ar 1 UNK -0.0421 2 C1 3.4710 -1.3750 0.3280 C.ar 1 UNK -0.0584 3 C2 4.7740 -1.6730 -0.0700 C.ar 1 UNK -0.0615 4 C3 5.6710 -0.6420 -0.3470 C.ar 1 UNK -0.0617 5 C4 5.2660 0.6870 -0.2260 C.ar 1 UNK -0.0615 6 C5 3.9620 0.9850 0.1720 C.ar 1 UNK -0.0584 7 C6 1.6710 0.2720 0.8740 C.3 1 UNK 0.0152 8 C7 0.6830 0.4000 -0.2990 C.3 1 UNK -0.0217 9 C8 0.7510 1.7690 -0.9760 C.3 1 UNK -0.0213 10 N -0.6840 0.1940 0.1890 N.4 1 UNK 0.2270 11 C9 -1.0420 1.2350 1.1500 C.3 1 UNK -0.0446 12 H 2.8028 -2.1340 0.5342 H 1 UNK 0.0620 13 H1 5.0742 -2.6563 -0.1595 H 1 UNK 0.0618 14 H2 6.6351 -0.8625 -0.6417 H 1 UNK 0.0618 15 H3 5.9303 1.4498 -0.4307 H 1 UNK 0.0618 16 H4 3.6562 1.9665 0.2628 H 1 UNK 0.0620 17 H5 1.3283 -0.5081 1.5212 H 1 UNK 0.0368 18 H6 1.7016 1.2230 1.3634 H 1 UNK 0.0368 19 H7 0.9549 -0.3425 -1.0199 H 1 UNK 0.0851 20 H8 0.4824 2.5287 -0.2721 H 1 UNK 0.0284 21 H9 0.0718 1.7923 -1.8025 H 1 UNK 0.0284 22 H10 1.7464 1.9441 -1.3273 H 1 UNK 0.0284 23 H11 -0.7457 -0.7178 0.6421 H 1 UNK 0.2013 24 H12 -1.3280 0.2361 -0.6009 H 1 UNK 0.2013 25 H13 -0.3708 1.1979 1.9825 H 1 UNK 0.0777 26 H14 -2.0434 1.0758 1.4918 H 1 UNK 0.0777 27 H15 -0.9739 2.1935 0.6794 H 1 UNK 0.0777 @BOND 1 9 8 1 2 4 5 ar 3 4 3 ar 4 8 10 1 5 8 7 1 6 5 6 ar 7 3 2 ar 8 6 1 ar 9 10 11 1 10 2 1 ar 11 1 7 1 12 2 12 1 13 3 13 1 14 4 14 1 15 5 15 1 16 6 16 1 17 7 17 1 18 7 18 1 19 8 19 1 20 9 20 1 21 9 21 1 22 9 22 1 23 10 23 1 24 10 24 1 25 11 25 1 26 11 26 1 27 11 27 1 @MOLECULE FDBF01939 30 30 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.0820 -0.0500 0.4440 C.ar 1 UNK -0.0421 2 C1 3.4710 -1.3750 0.3280 C.ar 1 UNK -0.0584 3 C2 4.7740 -1.6730 -0.0700 C.ar 1 UNK -0.0615 4 C3 5.6710 -0.6420 -0.3470 C.ar 1 UNK -0.0617 5 C4 5.2660 0.6870 -0.2260 C.ar 1 UNK -0.0615 6 C5 3.9620 0.9850 0.1720 C.ar 1 UNK -0.0584 7 C6 -1.6250 0.1800 -0.9290 C.3 1 UNK -0.0431 8 C7 1.6710 0.2720 0.8740 C.3 1 UNK 0.0153 9 C8 0.6830 0.4000 -0.2990 C.3 1 UNK -0.0202 10 C9 0.7510 1.7690 -0.9760 C.3 1 UNK -0.0213 11 N -0.6840 0.1940 0.1890 N.4 1 UNK 0.2331 12 C10 -1.0420 1.2350 1.1500 C.3 1 UNK -0.0431 13 H 2.8028 -2.1340 0.5342 H 1 UNK 0.0620 14 H1 5.0742 -2.6563 -0.1595 H 1 UNK 0.0618 15 H2 6.6351 -0.8625 -0.6417 H 1 UNK 0.0618 16 H3 5.9303 1.4498 -0.4307 H 1 UNK 0.0618 17 H4 3.6562 1.9665 0.2628 H 1 UNK 0.0620 18 H5 -1.3462 -0.5876 -1.6203 H 1 UNK 0.0777 19 H6 -1.6061 1.1289 -1.4230 H 1 UNK 0.0777 20 H7 -2.6118 -0.0115 -0.5623 H 1 UNK 0.0777 21 H8 1.3283 -0.5081 1.5212 H 1 UNK 0.0368 22 H9 1.7016 1.2230 1.3634 H 1 UNK 0.0368 23 H10 0.9549 -0.3425 -1.0199 H 1 UNK 0.0851 24 H11 0.4824 2.5287 -0.2721 H 1 UNK 0.0284 25 H12 0.0718 1.7923 -1.8025 H 1 UNK 0.0284 26 H13 1.7464 1.9441 -1.3273 H 1 UNK 0.0284 27 H14 -0.7306 -0.7093 0.6606 H 1 UNK 0.2030 28 H15 -0.9986 2.1915 0.6724 H 1 UNK 0.0777 29 H16 -0.3554 1.2145 1.9704 H 1 UNK 0.0777 30 H17 -2.0342 1.0613 1.5109 H 1 UNK 0.0777 @BOND 1 10 9 1 2 7 11 1 3 4 5 ar 4 4 3 ar 5 9 11 1 6 9 8 1 7 5 6 ar 8 3 2 ar 9 6 1 ar 10 11 12 1 11 2 1 ar 12 1 8 1 13 2 13 1 14 3 14 1 15 4 15 1 16 5 16 1 17 6 17 1 18 7 18 1 19 7 19 1 20 7 20 1 21 8 21 1 22 8 22 1 23 9 23 1 24 10 24 1 25 10 25 1 26 10 26 1 27 11 27 1 28 12 28 1 29 12 29 1 30 12 30 1 @MOLECULE FDBF01940 30 30 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.0350 -0.0860 -0.4720 C.ar 1 UNK -0.0029 2 C1 -3.4950 -1.3930 -0.4010 C.ar 1 UNK -0.0535 3 C2 -4.8010 -1.6400 0.0230 C.ar 1 UNK -0.0613 4 C3 -5.6330 -0.5770 0.3710 C.ar 1 UNK -0.0617 5 C4 -5.1610 0.7330 0.2960 C.ar 1 UNK -0.0613 6 C5 -3.8550 0.9800 -0.1280 C.ar 1 UNK -0.0535 7 C6 -1.6250 0.1800 -0.9290 C.3 1 UNK -0.0060 8 C7 1.6710 0.2720 0.8740 C.3 1 UNK -0.0218 9 C8 0.6830 0.4000 -0.2990 C.3 1 UNK -0.0266 10 C9 0.7510 1.7690 -0.9760 C.3 1 UNK -0.0218 11 N -0.6840 0.1940 0.1890 N.4 1 UNK 0.2381 12 C10 -1.0420 1.2350 1.1500 C.3 1 UNK -0.0425 13 H -2.8756 -2.1768 -0.6599 H 1 UNK 0.0622 14 H1 -5.1510 -2.6092 0.0790 H 1 UNK 0.0618 15 H2 -6.5991 -0.7597 0.6844 H 1 UNK 0.0618 16 H3 -5.7775 1.5194 0.5540 H 1 UNK 0.0618 17 H4 -3.5012 1.9478 -0.1855 H 1 UNK 0.0622 18 H5 -1.5937 1.1304 -1.4196 H 1 UNK 0.0867 19 H6 -1.3378 -0.6070 -1.5947 H 1 UNK 0.0867 20 H7 2.6688 0.4223 0.5179 H 1 UNK 0.0284 21 H8 1.5892 -0.7042 1.3043 H 1 UNK 0.0284 22 H9 1.4420 1.0089 1.6152 H 1 UNK 0.0284 23 H10 0.9549 -0.3425 -1.0199 H 1 UNK 0.0846 24 H11 0.4824 2.5287 -0.2721 H 1 UNK 0.0284 25 H12 0.0718 1.7923 -1.8025 H 1 UNK 0.0284 26 H13 1.7464 1.9441 -1.3273 H 1 UNK 0.0284 27 H14 -0.7306 -0.7093 0.6606 H 1 UNK 0.2037 28 H15 -0.9986 2.1915 0.6724 H 1 UNK 0.0778 29 H16 -0.3554 1.2145 1.9704 H 1 UNK 0.0778 30 H17 -2.0342 1.0613 1.5109 H 1 UNK 0.0778 @BOND 1 10 9 1 2 7 1 1 3 7 11 1 4 1 2 ar 5 1 6 ar 6 2 3 ar 7 9 11 1 8 9 8 1 9 6 5 ar 10 3 4 ar 11 11 12 1 12 5 4 ar 13 2 13 1 14 3 14 1 15 4 15 1 16 5 16 1 17 6 17 1 18 7 18 1 19 7 19 1 20 8 20 1 21 8 21 1 22 8 22 1 23 9 23 1 24 10 24 1 25 10 25 1 26 10 26 1 27 11 27 1 28 12 28 1 29 12 29 1 30 12 30 1 @MOLECULE FDBF01941 19 19 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.3680 -2.3740 0.3790 C.2 1 UNK -0.0868 2 C1 -3.2310 -3.1140 1.0830 C.2 1 UNK -0.1023 3 C2 -1.1090 0.5290 -0.6980 C.ar 1 UNK -0.0583 4 C3 -1.7730 0.0550 0.4290 C.ar 1 UNK -0.0436 5 C4 -2.7210 0.8580 1.0640 C.ar 1 UNK -0.0583 6 C5 -3.0000 2.1320 0.5680 C.ar 1 UNK -0.0615 7 C6 -2.3310 2.6030 -0.5620 C.ar 1 UNK -0.0617 8 C7 -1.3830 1.7990 -1.1960 C.ar 1 UNK -0.0615 9 C8 -1.4880 -1.3060 0.9730 C.3 1 UNK -0.0097 10 H -2.3007 -2.5458 -0.6364 H 1 UNK 0.0570 11 H1 -3.3245 -2.9693 2.1005 H 1 UNK 0.0532 12 H2 -3.8035 -3.8298 0.6088 H 1 UNK 0.0532 13 H3 -0.4084 -0.0655 -1.1678 H 1 UNK 0.0620 14 H4 -3.2156 0.5098 1.9002 H 1 UNK 0.0620 15 H5 -3.7014 2.7260 1.0372 H 1 UNK 0.0618 16 H6 -2.5371 3.5454 -0.9287 H 1 UNK 0.0618 17 H7 -0.8865 2.1453 -2.0318 H 1 UNK 0.0618 18 H8 -0.4674 -1.5499 0.7637 H 1 UNK 0.0355 19 H9 -1.6847 -1.2778 2.0244 H 1 UNK 0.0355 @BOND 1 8 3 ar 2 8 7 ar 3 3 4 ar 4 7 6 ar 5 1 9 1 6 1 2 2 7 4 9 1 8 4 5 ar 9 6 5 ar 10 1 10 1 11 2 11 1 12 2 12 1 13 3 13 1 14 5 14 1 15 6 15 1 16 7 16 1 17 8 17 1 18 9 18 1 19 9 19 1 @MOLECULE FDBF01942 20 20 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.1760 -0.2460 -1.3330 O.3 1 UNK -0.5065 2 C -2.3680 -2.3740 0.3790 C.2 1 UNK -0.0867 3 C1 -3.2310 -3.1140 1.0830 C.2 1 UNK -0.1023 4 C2 -1.1090 0.5290 -0.6980 C.ar 1 UNK 0.1203 5 C3 -1.7730 0.0550 0.4290 C.ar 1 UNK -0.0022 6 C4 -2.7210 0.8580 1.0640 C.ar 1 UNK -0.0548 7 C5 -3.0000 2.1320 0.5680 C.ar 1 UNK -0.0613 8 C6 -2.3310 2.6030 -0.5620 C.ar 1 UNK -0.0583 9 C7 -1.3830 1.7990 -1.1960 C.ar 1 UNK -0.0199 10 C8 -1.4880 -1.3060 0.9730 C.3 1 UNK -0.0063 11 H 0.2667 0.0808 -2.0914 H 1 UNK 0.2921 12 H1 -2.3007 -2.5458 -0.6364 H 1 UNK 0.0570 13 H2 -3.3245 -2.9693 2.1005 H 1 UNK 0.0532 14 H3 -3.8035 -3.8298 0.6088 H 1 UNK 0.0532 15 H4 -3.2156 0.5098 1.9002 H 1 UNK 0.0622 16 H5 -3.7014 2.7260 1.0372 H 1 UNK 0.0618 17 H6 -2.5371 3.5454 -0.9287 H 1 UNK 0.0619 18 H7 -0.8865 2.1453 -2.0318 H 1 UNK 0.0654 19 H8 -0.4674 -1.5499 0.7637 H 1 UNK 0.0357 20 H9 -1.6847 -1.2778 2.0244 H 1 UNK 0.0357 @BOND 1 1 4 1 2 9 4 ar 3 9 8 ar 4 4 5 ar 5 8 7 ar 6 2 10 1 7 2 3 2 8 5 10 1 9 5 6 ar 10 7 6 ar 11 1 11 1 12 2 12 1 13 3 13 1 14 3 14 1 15 6 15 1 16 7 16 1 17 8 17 1 18 9 18 1 19 10 19 1 20 10 20 1 @MOLECULE FDBF01943 23 23 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.1340 -0.4350 -1.9580 C.3 1 UNK 0.0783 2 O 1.8400 -1.6770 -2.6060 O.3 1 UNK -0.3917 3 O1 -0.1760 -0.2460 -1.3330 O.3 1 UNK -0.4894 4 C1 -1.1090 0.5290 -0.6980 C.ar 1 UNK 0.1235 5 C2 -1.7730 0.0550 0.4290 C.ar 1 UNK -0.0088 6 C3 -2.7210 0.8580 1.0640 C.ar 1 UNK -0.0554 7 C4 -3.0000 2.1320 0.5680 C.ar 1 UNK -0.0613 8 C5 -2.3310 2.6030 -0.5620 C.ar 1 UNK -0.0583 9 C6 -1.3830 1.7990 -1.1960 C.ar 1 UNK -0.0197 10 C7 -1.4880 -1.3060 0.9730 C.3 1 UNK -0.0362 11 C8 0.8830 0.4400 -1.9930 C.3 1 UNK 0.1126 12 H 2.9336 0.0584 -2.4699 H 1 UNK 0.0591 13 H1 2.4286 -0.6118 -0.9447 H 1 UNK 0.0591 14 H2 1.5740 -1.5080 -3.5234 H 1 UNK 0.2095 15 H3 -3.2156 0.5098 1.9002 H 1 UNK 0.0621 16 H4 -3.7014 2.7260 1.0372 H 1 UNK 0.0618 17 H5 -2.5371 3.5454 -0.9287 H 1 UNK 0.0619 18 H6 -0.8865 2.1453 -2.0318 H 1 UNK 0.0654 19 H7 -0.7422 -1.7817 0.3710 H 1 UNK 0.0279 20 H8 -2.3841 -1.8906 0.9588 H 1 UNK 0.0279 21 H9 -1.1335 -1.2210 1.9790 H 1 UNK 0.0279 22 H10 0.6080 0.6336 -3.0088 H 1 UNK 0.0720 23 H11 1.0762 1.3700 -1.5003 H 1 UNK 0.0720 @BOND 1 2 1 1 2 11 1 1 3 11 3 1 4 3 4 1 5 9 4 ar 6 9 8 ar 7 4 5 ar 8 8 7 ar 9 5 10 1 10 5 6 ar 11 7 6 ar 12 1 12 1 13 1 13 1 14 2 14 1 15 6 15 1 16 7 16 1 17 8 17 1 18 9 18 1 19 10 19 1 20 10 20 1 21 10 21 1 22 11 22 1 23 11 23 1 @MOLECULE FDBF01944 23 23 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.3680 -2.3740 0.3790 C.2 1 UNK -0.0867 2 C1 -3.2310 -3.1140 1.0830 C.2 1 UNK -0.1023 3 O -0.1760 -0.2460 -1.3330 O.3 1 UNK -0.4948 4 C2 -1.1090 0.5290 -0.6980 C.ar 1 UNK 0.1235 5 C3 -1.7730 0.0550 0.4290 C.ar 1 UNK -0.0020 6 C4 -2.7210 0.8580 1.0640 C.ar 1 UNK -0.0548 7 C5 -3.0000 2.1320 0.5680 C.ar 1 UNK -0.0613 8 C6 -2.3310 2.6030 -0.5620 C.ar 1 UNK -0.0583 9 C7 -1.3830 1.7990 -1.1960 C.ar 1 UNK -0.0197 10 C8 -1.4880 -1.3060 0.9730 C.3 1 UNK -0.0063 11 C9 0.8830 0.4400 -1.9930 C.3 1 UNK 0.0788 12 H -2.3007 -2.5458 -0.6364 H 1 UNK 0.0570 13 H1 -3.3245 -2.9693 2.1005 H 1 UNK 0.0532 14 H2 -3.8035 -3.8298 0.6088 H 1 UNK 0.0532 15 H3 -3.2156 0.5098 1.9002 H 1 UNK 0.0622 16 H4 -3.7014 2.7260 1.0372 H 1 UNK 0.0618 17 H5 -2.5371 3.5454 -0.9287 H 1 UNK 0.0619 18 H6 -0.8865 2.1453 -2.0318 H 1 UNK 0.0654 19 H7 -0.4674 -1.5499 0.7637 H 1 UNK 0.0357 20 H8 -1.6847 -1.2778 2.0244 H 1 UNK 0.0357 21 H9 1.5406 -0.2716 -2.4470 H 1 UNK 0.0660 22 H10 1.4271 1.0251 -1.2813 H 1 UNK 0.0660 23 H11 0.4770 1.0820 -2.7466 H 1 UNK 0.0660 @BOND 1 11 3 1 2 3 4 1 3 9 4 ar 4 9 8 ar 5 4 5 ar 6 8 7 ar 7 1 10 1 8 1 2 2 9 5 10 1 10 5 6 ar 11 7 6 ar 12 1 12 1 13 2 13 1 14 2 14 1 15 6 15 1 16 7 16 1 17 8 17 1 18 9 18 1 19 10 19 1 20 10 20 1 21 11 21 1 22 11 22 1 23 11 23 1 @MOLECULE FDBF01945 26 26 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.1340 -0.4350 -1.9580 C.3 1 UNK 0.0864 2 O 1.8400 -1.6770 -2.6060 O.3 1 UNK -0.3887 3 C1 2.6220 -0.7390 -0.5400 C.3 1 UNK -0.0357 4 O1 -0.1760 -0.2460 -1.3330 O.3 1 UNK -0.4892 5 C2 -1.1090 0.5290 -0.6980 C.ar 1 UNK 0.1235 6 C3 -1.7730 0.0550 0.4290 C.ar 1 UNK -0.0088 7 C4 -2.7210 0.8580 1.0640 C.ar 1 UNK -0.0554 8 C5 -3.0000 2.1320 0.5680 C.ar 1 UNK -0.0613 9 C6 -2.3310 2.6030 -0.5620 C.ar 1 UNK -0.0583 10 C7 -1.3830 1.7990 -1.1960 C.ar 1 UNK -0.0197 11 C8 -1.4880 -1.3060 0.9730 C.3 1 UNK -0.0362 12 C9 0.8830 0.4400 -1.9930 C.3 1 UNK 0.1151 13 H 2.9108 0.1081 -2.4545 H 1 UNK 0.0624 14 H1 1.1330 -2.1338 -2.1239 H 1 UNK 0.2099 15 H2 1.8672 -1.2836 -0.0121 H 1 UNK 0.0256 16 H3 2.8238 0.1786 -0.0279 H 1 UNK 0.0256 17 H4 3.5163 -1.3245 -0.5884 H 1 UNK 0.0256 18 H5 -3.2156 0.5098 1.9002 H 1 UNK 0.0621 19 H6 -3.7014 2.7260 1.0372 H 1 UNK 0.0618 20 H7 -2.5371 3.5454 -0.9287 H 1 UNK 0.0619 21 H8 -0.8865 2.1453 -2.0318 H 1 UNK 0.0654 22 H9 -0.7422 -1.7817 0.3710 H 1 UNK 0.0279 23 H10 -2.3841 -1.8906 0.9588 H 1 UNK 0.0279 24 H11 -1.1335 -1.2210 1.9790 H 1 UNK 0.0279 25 H12 0.6080 0.6336 -3.0088 H 1 UNK 0.0722 26 H13 1.0762 1.3700 -1.5003 H 1 UNK 0.0722 @BOND 1 2 1 1 2 12 1 1 3 12 4 1 4 1 3 1 5 4 5 1 6 10 5 ar 7 10 9 ar 8 5 6 ar 9 9 8 ar 10 6 11 1 11 6 7 ar 12 8 7 ar 13 1 13 1 14 2 14 1 15 3 15 1 16 3 16 1 17 3 17 1 18 7 18 1 19 8 19 1 20 9 20 1 21 10 21 1 22 11 22 1 23 11 23 1 24 11 24 1 25 12 25 1 26 12 26 1 @MOLECULE FDBF01946 23 23 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.3090 0.5180 0.0290 C.ar 1 UNK -0.0189 2 C1 3.9050 0.0540 1.1890 C.ar 1 UNK -0.0527 3 C2 4.5370 -1.1900 1.1780 C.ar 1 UNK -0.0198 4 C3 4.5640 -1.9480 0.0080 C.ar 1 UNK 0.1169 5 C4 3.9580 -1.4640 -1.1520 C.ar 1 UNK -0.0198 6 C5 3.3260 -0.2210 -1.1410 C.ar 1 UNK -0.0527 7 O 5.1800 -3.1620 -0.0020 O.3 1 UNK -0.5068 8 C6 1.1400 1.8140 -0.3900 C.3 1 UNK -0.0255 9 C7 0.4590 3.1820 -0.3230 C.3 1 UNK -0.0626 10 C8 2.6240 1.8680 0.0400 C.3 1 UNK 0.0799 11 O1 3.3610 2.7120 -0.8480 O.3 1 UNK -0.3872 12 H 3.8822 0.6209 2.0510 H 1 UNK 0.0622 13 H1 4.9844 -1.5490 2.0359 H 1 UNK 0.0654 14 H2 3.9775 -2.0256 -2.0176 H 1 UNK 0.0654 15 H3 2.8762 0.1436 -1.9953 H 1 UNK 0.0622 16 H4 5.1983 -3.6716 -0.7881 H 1 UNK 0.2921 17 H5 1.0875 1.4538 -1.3962 H 1 UNK 0.0291 18 H6 0.6290 1.1636 0.2887 H 1 UNK 0.0291 19 H7 0.9487 3.8574 -0.9930 H 1 UNK 0.0231 20 H8 0.5205 3.5625 0.6752 H 1 UNK 0.0231 21 H9 -0.5686 3.0830 -0.6043 H 1 UNK 0.0231 22 H10 2.6151 2.2402 1.0431 H 1 UNK 0.0643 23 H11 3.3415 2.3361 -1.7420 H 1 UNK 0.2102 @BOND 1 5 6 ar 2 5 4 ar 3 6 1 ar 4 11 10 1 5 8 9 1 6 8 10 1 7 7 4 1 8 4 3 ar 9 1 10 1 10 1 2 ar 11 3 2 ar 12 2 12 1 13 3 13 1 14 5 14 1 15 6 15 1 16 7 16 1 17 8 17 1 18 8 18 1 19 9 19 1 20 9 20 1 21 9 21 1 22 10 22 1 23 11 23 1 @MOLECULE FDBF01949 21 20 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.7520 -0.1760 0.9720 C.3 1 UNK -0.0245 2 C1 1.1400 1.8140 -0.3900 C.3 1 UNK -0.0019 3 C2 0.4590 3.1820 -0.3230 C.3 1 UNK -0.0195 4 N 0.4050 0.8980 0.4920 N.4 1 UNK 0.2304 5 C3 -0.9750 0.7710 0.0570 C.3 1 UNK -0.0362 6 C4 2.6240 1.8680 0.0400 C.3 1 UNK 0.0866 7 O 3.3610 2.7120 -0.8480 O.3 1 UNK -0.3895 8 H -2.7632 -0.2520 0.6306 H 1 UNK 0.0281 9 H1 -1.7408 0.2050 1.9718 H 1 UNK 0.0281 10 H2 -1.2958 -1.1437 0.9539 H 1 UNK 0.0281 11 H3 1.1243 1.4775 -1.4056 H 1 UNK 0.0870 12 H4 0.4656 3.5346 0.6872 H 1 UNK 0.0285 13 H5 -0.5515 3.0944 -0.6637 H 1 UNK 0.0285 14 H6 0.9866 3.8739 -0.9457 H 1 UNK 0.0285 15 H7 0.4245 1.2615 1.4448 H 1 UNK 0.2017 16 H8 0.8478 -0.0202 0.4569 H 1 UNK 0.2017 17 H9 -0.9934 0.3866 -0.9414 H 1 UNK 0.0811 18 H10 -1.4351 1.7363 0.0951 H 1 UNK 0.0811 19 H11 2.6906 2.2565 1.0347 H 1 UNK 0.0613 20 H12 3.0349 0.8806 0.0073 H 1 UNK 0.0613 21 H13 2.9924 3.6088 -0.8221 H 1 UNK 0.2097 @BOND 1 7 6 1 2 2 3 1 3 2 6 1 4 2 4 1 5 5 4 1 6 5 1 1 7 1 8 1 8 1 9 1 9 1 10 1 10 2 11 1 11 3 12 1 12 3 13 1 13 3 14 1 14 4 15 1 15 4 16 1 16 5 17 1 17 5 18 1 18 6 19 1 19 6 20 1 20 7 21 1 @MOLECULE FDBF01950 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 O -2.4730 -2.2510 0.2300 O.2 1 UNK -0.2952 2 C -2.0920 -1.0840 0.0540 C.2 1 UNK 0.1567 3 S -4.5250 -0.2790 0.9380 S.2 1 UNK -0.0941 4 C1 -3.1390 -0.0190 0.0220 C.ar 1 UNK 0.0513 5 C2 -3.0900 1.1270 -0.6630 C.ar 1 UNK -0.0444 6 C3 -4.2790 1.8780 -0.4360 C.ar 1 UNK -0.0541 7 C4 -5.1460 1.2290 0.4160 C.ar 1 UNK -0.0237 8 H -1.0922 -0.8578 -0.0655 H 1 UNK 0.1087 9 H1 -2.3074 1.4239 -1.2666 H 1 UNK 0.0630 10 H2 -4.4687 2.7997 -0.8598 H 1 UNK 0.0623 11 H3 -6.0616 1.6072 0.7054 H 1 UNK 0.0693 @BOND 1 5 6 ar 2 5 4 ar 3 6 7 ar 4 4 2 1 5 4 3 ar 6 2 1 2 7 7 3 ar 8 2 8 1 9 5 9 1 10 6 10 1 11 7 11 1 @MOLECULE FDBF01951 22 22 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 0.1502 3 C1 2.0370 -0.2300 -0.4270 C.ar 1 UNK -0.0390 4 C2 1.1910 0.7190 0.1470 C.ar 1 UNK -0.0573 5 C3 -0.1660 0.4380 0.3050 C.ar 1 UNK -0.0513 6 C4 -0.6770 -0.7910 -0.1110 C.ar 1 UNK 0.0142 7 C5 0.1690 -1.7400 -0.6850 C.ar 1 UNK -0.0513 8 C6 1.5260 -1.4600 -0.8430 C.ar 1 UNK -0.0573 9 C7 3.4880 0.0700 -0.5970 C.3 1 UNK 0.0208 10 C8 3.7730 1.2810 -1.5100 C.3 1 UNK -0.0532 11 O1 5.5340 0.5580 0.5900 O.co2 1 UNK -0.5492 12 C9 4.2080 0.2960 0.7370 C.2 1 UNK 0.0489 13 O2 3.6620 0.2580 1.8320 O.co2 1 UNK -0.5492 14 H -2.7821 -0.3173 0.0245 H 1 UNK 0.1081 15 H1 1.5690 1.6287 0.4546 H 1 UNK 0.0621 16 H2 -0.7921 1.1398 0.7299 H 1 UNK 0.0624 17 H3 -0.2094 -2.6495 -0.9928 H 1 UNK 0.0624 18 H4 2.1520 -2.1622 -1.2674 H 1 UNK 0.0621 19 H5 3.8713 -0.8100 -1.0698 H 1 UNK 0.0406 20 H6 3.3952 2.1706 -1.0508 H 1 UNK 0.0239 21 H7 3.2928 1.1359 -2.4551 H 1 UNK 0.0239 22 H8 4.8286 1.3762 -1.6571 H 1 UNK 0.0239 @BOND 1 10 9 1 2 8 7 ar 3 8 3 ar 4 7 6 ar 5 9 3 1 6 9 12 1 7 3 4 ar 8 6 2 1 9 6 5 ar 10 2 1 2 11 4 5 ar 12 11 12 ar 13 12 13 ar 14 2 14 1 15 4 15 1 16 5 16 1 17 7 17 1 18 8 18 1 19 9 19 1 20 10 20 1 21 10 21 1 22 10 22 1 @MOLECULE FDBF01952 26 27 0 0 0 SMALL GASTEIGER @ATOM 1 C -5.4370 -0.7680 -0.6580 C.ar 1 UNK 0.0370 2 C1 -5.9800 0.2760 0.0630 C.ar 1 UNK -0.0496 3 C2 -7.3460 0.2660 0.3430 C.ar 1 UNK -0.0610 4 C3 -8.1420 -0.7890 -0.1040 C.ar 1 UNK -0.0617 5 C4 -7.5720 -1.8330 -0.8310 C.ar 1 UNK -0.0610 6 C5 -6.2050 -1.8230 -1.1110 C.ar 1 UNK -0.0496 7 C6 0.9770 -1.9020 -0.0980 C.ar 1 UNK -0.0616 8 C7 0.3410 -1.2340 -1.1390 C.ar 1 UNK -0.0600 9 C8 -1.0450 -1.0780 -1.1170 C.ar 1 UNK -0.0405 10 C9 -1.7880 -1.5910 -0.0540 C.ar 1 UNK 0.0337 11 C10 -1.1450 -2.2610 0.9870 C.ar 1 UNK -0.0405 12 C11 0.2410 -2.4170 0.9650 C.ar 1 UNK -0.0600 13 O -3.6190 -0.2530 -2.0140 O.2 1 UNK -0.2699 14 C12 -3.9860 -0.7970 -0.9790 C.2 1 UNK 0.2483 15 N -3.1740 -1.4350 -0.0310 N.am 1 UNK -0.2815 16 H -5.3840 1.0525 0.3900 H 1 UNK 0.0625 17 H1 -7.7681 1.0390 0.8809 H 1 UNK 0.0618 18 H2 -9.1529 -0.7965 0.1036 H 1 UNK 0.0618 19 H3 -8.1609 -2.6131 -1.1621 H 1 UNK 0.0618 20 H4 -5.7745 -2.5919 -1.6482 H 1 UNK 0.0625 21 H5 2.0025 -2.0166 -0.1139 H 1 UNK 0.0618 22 H6 0.8924 -0.8552 -1.9248 H 1 UNK 0.0618 23 H7 -1.5207 -0.5829 -1.8874 H 1 UNK 0.0636 24 H8 -1.6947 -2.6412 1.7733 H 1 UNK 0.0636 25 H9 0.7188 -2.9124 1.7340 H 1 UNK 0.0618 26 H10 -3.6390 -1.8203 0.7465 H 1 UNK 0.1551 @BOND 1 13 14 2 2 8 9 ar 3 8 7 ar 4 9 10 ar 5 6 5 ar 6 6 1 ar 7 14 1 1 8 14 15 am 9 5 4 ar 10 1 2 ar 11 4 3 ar 12 7 12 ar 13 10 15 1 14 10 11 ar 15 2 3 ar 16 12 11 ar 17 2 16 1 18 3 17 1 19 4 18 1 20 5 19 1 21 6 20 1 22 7 21 1 23 8 22 1 24 9 23 1 25 11 24 1 26 12 25 1 27 15 26 1 @MOLECULE FDBF01953 26 27 0 0 0 SMALL GASTEIGER @ATOM 1 C -5.4370 -0.7680 -0.6580 C.ar 1 UNK 0.0442 2 C1 -5.9800 0.2760 0.0630 C.ar 1 UNK -0.0058 3 C2 -7.3460 0.2660 0.3430 C.ar 1 UNK -0.0533 4 C3 -8.1420 -0.7890 -0.1040 C.ar 1 UNK -0.0611 5 C4 -7.5720 -1.8330 -0.8310 C.ar 1 UNK -0.0610 6 C5 -6.2050 -1.8230 -1.1110 C.ar 1 UNK -0.0491 7 O -3.6190 -0.2530 -2.0140 O.2 1 UNK -0.2704 8 C6 -3.9860 -0.7970 -0.9790 C.2 1 UNK 0.2421 9 N -3.1740 -1.4350 -0.0310 N.am 1 UNK -0.3253 10 C7 -5.1780 1.3860 0.5410 C.ar 1 UNK -0.0172 11 C8 -4.5790 1.3190 1.7970 C.ar 1 UNK -0.0540 12 C9 -3.8070 2.3860 2.2570 C.ar 1 UNK -0.0612 13 C10 -3.6360 3.5180 1.4600 C.ar 1 UNK -0.0617 14 C11 -4.2370 3.5820 0.2020 C.ar 1 UNK -0.0612 15 C12 -5.0090 2.5150 -0.2580 C.ar 1 UNK -0.0540 16 H -7.7681 1.0390 0.8809 H 1 UNK 0.0624 17 H1 -9.1529 -0.7965 0.1036 H 1 UNK 0.0618 18 H2 -8.1609 -2.6131 -1.1621 H 1 UNK 0.0618 19 H3 -5.7745 -2.5919 -1.6482 H 1 UNK 0.0625 20 H4 -2.2019 -1.4935 -0.1752 H 1 UNK 0.1453 21 H5 -3.5759 -1.8245 0.7789 H 1 UNK 0.1453 22 H6 -4.7062 0.4813 2.3862 H 1 UNK 0.0624 23 H7 -3.3623 2.3379 3.1870 H 1 UNK 0.0618 24 H8 -3.0654 4.3077 1.8004 H 1 UNK 0.0618 25 H9 -4.1102 4.4190 -0.3882 H 1 UNK 0.0618 26 H10 -5.4539 2.5617 -1.1880 H 1 UNK 0.0624 @BOND 1 7 8 2 2 6 5 ar 3 6 1 ar 4 8 1 1 5 8 9 am 6 5 4 ar 7 1 2 ar 8 15 14 ar 9 15 10 ar 10 4 3 ar 11 2 3 ar 12 2 10 1 13 14 13 ar 14 10 11 ar 15 13 12 ar 16 11 12 ar 17 3 16 1 18 4 17 1 19 5 18 1 20 6 19 1 21 9 20 1 22 9 21 1 23 11 22 1 24 12 23 1 25 13 24 1 26 14 25 1 27 15 26 1 @MOLECULE FDBF01954 30 32 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.8430 -3.0720 -0.7030 O.2 1 UNK -0.2790 2 C 2.4360 -2.0660 -0.1210 C.2 1 UNK 0.2067 3 N 3.2280 -1.0670 0.4780 N.am 1 UNK -0.2730 4 C1 2.6700 0.1130 1.1590 C.3 1 UNK 0.0250 5 C2 2.5320 1.2920 0.2130 C.3 1 UNK 0.0058 6 C3 3.8600 1.7950 -0.2020 C.ar 1 UNK 0.0450 7 N1 4.0140 3.0610 -0.7100 N.ar 1 UNK -0.3453 8 C4 5.3360 3.2410 -0.9840 C.ar 1 UNK 0.1048 9 N2 6.0370 2.1720 -0.6910 N.ar 1 UNK -0.2325 10 C5 5.1300 1.2490 -0.2010 C.ar 1 UNK 0.0939 11 C6 5.5390 -0.0930 0.2190 C.ar 1 UNK 0.0235 12 C7 4.6630 -1.1810 0.4540 C.ar 1 UNK 0.0452 13 C8 5.2170 -2.4510 0.7330 C.ar 1 UNK -0.0396 14 C9 6.5940 -2.6530 0.7950 C.ar 1 UNK -0.0600 15 C10 7.4520 -1.5880 0.5830 C.ar 1 UNK -0.0610 16 C11 6.9310 -0.3270 0.2980 C.ar 1 UNK -0.0507 17 C12 5.8430 4.5080 -1.5410 C.3 1 UNK -0.0065 18 H 1.4128 -1.9426 -0.0667 H 1 UNK 0.1257 19 H1 3.3188 0.3881 1.9642 H 1 UNK 0.0472 20 H2 1.6958 -0.1401 1.5220 H 1 UNK 0.0472 21 H3 1.9990 2.0771 0.7073 H 1 UNK 0.0344 22 H4 2.0010 0.9704 -0.6585 H 1 UNK 0.0344 23 H5 3.2971 3.7208 -0.8510 H 1 UNK 0.1668 24 H6 4.5845 -3.2501 0.8951 H 1 UNK 0.0636 25 H7 6.9721 -3.5915 0.9979 H 1 UNK 0.0618 26 H8 8.4733 -1.7269 0.6357 H 1 UNK 0.0618 27 H9 7.5806 0.4591 0.1400 H 1 UNK 0.0625 28 H10 5.0298 5.1912 -1.6710 H 1 UNK 0.0307 29 H11 6.3068 4.3214 -2.4870 H 1 UNK 0.0307 30 H12 6.5604 4.9311 -0.8693 H 1 UNK 0.0307 @BOND 1 1 2 2 2 2 3 am 3 3 4 1 4 3 12 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 8 17 1 12 9 10 ar 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 20 2 18 1 21 4 19 1 22 4 20 1 23 5 21 1 24 5 22 1 25 7 23 1 26 13 24 1 27 14 25 1 28 15 26 1 29 16 27 1 30 17 28 1 31 17 29 1 32 17 30 1 @MOLECULE FDBF01955 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 O -4.2480 1.0430 0.3980 O.3 1 UNK -0.4508 2 C -4.2510 -0.3070 0.2080 C.2 1 UNK 0.2954 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 -0.0811 5 C1 -5.4600 1.7150 0.0440 C.3 1 UNK 0.1656 6 H -3.3869 -0.8138 0.4561 H 1 UNK 0.1512 7 H1 -6.2730 1.3147 0.6130 H 1 UNK 0.0872 8 H2 -5.6628 1.5764 -0.9974 H 1 UNK 0.0872 @BOND 1 1 2 1 2 1 5 1 3 2 3 2 4 4 5 1 5 2 6 1 6 5 7 1 7 5 8 1 @MOLECULE FDBF01956 17 17 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.8110 -0.9640 -0.9480 C.ar 1 UNK -0.0504 2 C1 0.7840 -1.8990 -1.0820 C.ar 1 UNK -0.0582 3 C2 0.8940 -3.1480 -0.4690 C.ar 1 UNK -0.0527 4 C3 2.0290 -3.4610 0.2780 C.ar 1 UNK -0.0027 5 C4 3.0550 -2.5260 0.4120 C.ar 1 UNK -0.0527 6 C5 2.9460 -1.2780 -0.2000 C.ar 1 UNK -0.0582 7 O 3.3090 -4.9060 1.6030 O.co2 1 UNK -0.5446 8 C6 2.1430 -4.7630 0.9160 C.2 1 UNK 0.0717 9 O1 1.2980 -5.6630 0.8630 O.co2 1 UNK -0.5446 10 C7 1.6920 0.3830 -1.6070 C.3 1 UNK -0.0397 11 H -0.0565 -1.6671 -1.6341 H 1 UNK 0.0620 12 H1 0.1350 -3.8401 -0.5686 H 1 UNK 0.0624 13 H2 3.8953 -2.7579 0.9644 H 1 UNK 0.0624 14 H3 3.7052 -0.5862 -0.0996 H 1 UNK 0.0620 15 H4 0.7618 0.4421 -2.1324 H 1 UNK 0.0278 16 H5 2.4999 0.5156 -2.2960 H 1 UNK 0.0278 17 H6 1.7297 1.1495 -0.8613 H 1 UNK 0.0278 @BOND 1 10 1 1 2 2 1 ar 3 2 3 ar 4 1 6 ar 5 3 4 ar 6 6 5 ar 7 4 5 ar 8 4 8 1 9 9 8 ar 10 8 7 ar 11 2 11 1 12 3 12 1 13 5 13 1 14 6 14 1 15 10 15 1 16 10 16 1 17 10 17 1 @MOLECULE FDBF01957 11 10 0 0 0 SMALL GASTEIGER @ATOM 1 O -3.6050 -1.6280 -1.4870 O.co2 1 UNK -0.5450 2 C -3.1030 -0.4610 -1.9520 C.2 1 UNK 0.0669 3 O1 -3.3340 -0.0120 -3.0640 O.co2 1 UNK -0.5450 4 C1 -2.2300 0.1770 -0.9280 C.2 1 UNK -0.0352 5 C2 -1.2100 0.9250 -1.4260 C.2 1 UNK -0.0941 6 C3 -2.5500 -0.0410 0.5370 C.3 1 UNK -0.0386 7 H -1.0810 1.0074 -2.4466 H 1 UNK 0.0538 8 H1 -0.5646 1.4105 -0.7835 H 1 UNK 0.0538 9 H2 -3.4080 -0.6744 0.6243 H 1 UNK 0.0278 10 H3 -2.7535 0.9011 1.0017 H 1 UNK 0.0278 11 H4 -1.7145 -0.5037 1.0196 H 1 UNK 0.0278 @BOND 1 3 2 ar 2 2 1 ar 3 2 4 1 4 5 4 2 5 4 6 1 6 5 7 1 7 5 8 1 8 6 9 1 9 6 10 1 10 6 11 1 @MOLECULE FDBF01958 15 15 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.6920 0.3830 -1.6070 C.3 1 UNK 0.0130 2 C1 3.2050 2.1430 0.3180 C.3 1 UNK -0.0063 3 N 1.0590 1.3460 -0.7320 N.ar 1 UNK -0.3376 4 C2 1.7060 2.1610 0.1540 C.ar 1 UNK 0.1062 5 N1 0.8670 2.9300 0.8130 N.ar 1 UNK -0.2409 6 C3 -0.3710 2.5920 0.3270 C.ar 1 UNK 0.0457 7 C4 -0.2780 1.6120 -0.6330 C.ar 1 UNK 0.0239 8 H 0.9451 -0.1138 -2.1904 H 1 UNK 0.0456 9 H1 2.2234 -0.3368 -1.0202 H 1 UNK 0.0456 10 H2 2.3756 0.8875 -2.2575 H 1 UNK 0.0456 11 H3 3.6279 1.4191 -0.3469 H 1 UNK 0.0307 12 H4 3.4503 1.8864 1.3274 H 1 UNK 0.0307 13 H5 3.6004 3.1107 0.0898 H 1 UNK 0.0307 14 H6 -1.2569 3.0180 0.6412 H 1 UNK 0.0845 15 H7 -1.0481 1.1738 -1.1622 H 1 UNK 0.0825 @BOND 1 1 3 1 2 3 7 ar 3 3 4 ar 4 7 6 ar 5 4 2 1 6 4 5 ar 7 6 5 ar 8 1 8 1 9 1 9 1 10 1 10 1 11 2 11 1 12 2 12 1 13 2 13 1 14 6 14 1 15 7 15 1 @MOLECULE FDBF01959 24 25 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.8110 -0.9640 -0.9480 C.ar 1 UNK -0.0277 2 C1 0.7840 -1.8990 -1.0820 C.ar 1 UNK -0.0563 3 C2 0.8940 -3.1480 -0.4690 C.ar 1 UNK -0.0526 4 C3 2.0290 -3.4610 0.2780 C.ar 1 UNK -0.0027 5 C4 3.0550 -2.5260 0.4120 C.ar 1 UNK -0.0526 6 C5 2.9460 -1.2780 -0.2000 C.ar 1 UNK -0.0563 7 O 3.3090 -4.9060 1.6030 O.co2 1 UNK -0.5446 8 C6 2.1430 -4.7630 0.9160 C.2 1 UNK 0.0717 9 O1 1.2980 -5.6630 0.8630 O.co2 1 UNK -0.5446 10 C7 1.6920 0.3830 -1.6070 C.3 1 UNK 0.0492 11 N 1.0590 1.3460 -0.7320 N.ar 1 UNK -0.3325 12 C8 1.7060 2.1610 0.1540 C.ar 1 UNK 0.0962 13 N1 0.8670 2.9300 0.8130 N.ar 1 UNK -0.2441 14 C9 -0.3710 2.5920 0.3270 C.ar 1 UNK 0.0454 15 C10 -0.2780 1.6120 -0.6330 C.ar 1 UNK 0.0244 16 H -0.0565 -1.6671 -1.6341 H 1 UNK 0.0621 17 H1 0.1350 -3.8401 -0.5686 H 1 UNK 0.0624 18 H2 3.8953 -2.7579 0.9644 H 1 UNK 0.0624 19 H3 3.7052 -0.5862 -0.0996 H 1 UNK 0.0621 20 H4 1.1066 0.2843 -2.4972 H 1 UNK 0.0541 21 H5 2.6767 0.7333 -1.8363 H 1 UNK 0.0541 22 H6 2.7290 2.1717 0.2895 H 1 UNK 0.1029 23 H7 -1.2569 3.0180 0.6412 H 1 UNK 0.0845 24 H8 -1.0481 1.1738 -1.1622 H 1 UNK 0.0825 @BOND 1 10 1 1 2 10 11 1 3 2 1 ar 4 2 3 ar 5 1 6 ar 6 11 15 ar 7 11 12 ar 8 15 14 ar 9 3 4 ar 10 6 5 ar 11 12 13 ar 12 4 5 ar 13 4 8 1 14 14 13 ar 15 9 8 ar 16 8 7 ar 17 2 16 1 18 3 17 1 19 5 18 1 20 6 19 1 21 10 20 1 22 10 21 1 23 12 22 1 24 14 23 1 25 15 24 1 @MOLECULE FDBF01960 18 18 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.6920 0.3830 -1.6070 C.3 1 UNK 0.0133 2 N 1.0590 1.3460 -0.7320 N.ar 1 UNK -0.3337 3 C1 1.7060 2.1610 0.1540 C.ar 1 UNK 0.0961 4 N1 0.8670 2.9300 0.8130 N.ar 1 UNK -0.2435 5 C2 -0.3710 2.5920 0.3270 C.ar 1 UNK 0.0527 6 C3 -0.2780 1.6120 -0.6330 C.ar 1 UNK 0.0610 7 O -3.6050 -1.6280 -1.4870 O.co2 1 UNK -0.5452 8 C4 -3.1030 -0.4610 -1.9520 C.2 1 UNK 0.0646 9 O1 -3.3340 -0.0120 -3.0640 O.co2 1 UNK -0.5452 10 C5 -2.2300 0.1770 -0.9280 C.2 1 UNK -0.0374 11 C6 -1.2100 0.9250 -1.4260 C.2 1 UNK -0.0350 12 H 0.9451 -0.1138 -2.1904 H 1 UNK 0.0456 13 H1 2.2234 -0.3368 -1.0202 H 1 UNK 0.0456 14 H2 2.3756 0.8875 -2.2575 H 1 UNK 0.0456 15 H3 2.7290 2.1717 0.2895 H 1 UNK 0.1029 16 H4 -1.2569 3.0180 0.6412 H 1 UNK 0.0851 17 H5 -2.3878 0.0599 0.0851 H 1 UNK 0.0636 18 H6 -1.1151 0.9918 -2.4514 H 1 UNK 0.0639 @BOND 1 9 8 ar 2 8 7 ar 3 8 10 1 4 1 2 1 5 11 10 2 6 11 6 1 7 2 6 ar 8 2 3 ar 9 6 5 ar 10 3 4 ar 11 5 4 ar 12 1 12 1 13 1 13 1 14 1 14 1 15 3 15 1 16 5 16 1 17 10 17 1 18 11 18 1 @MOLECULE FDBF01961 15 15 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.7820 3.5600 0.3670 C.3 1 UNK -0.0584 2 C1 3.2050 2.1430 0.3180 C.3 1 UNK 0.0026 3 N 1.0590 1.3460 -0.7320 N.ar 1 UNK -0.3483 4 C2 1.7060 2.1610 0.1540 C.ar 1 UNK 0.1068 5 N1 0.8670 2.9300 0.8130 N.ar 1 UNK -0.2408 6 C3 -0.3710 2.5920 0.3270 C.ar 1 UNK 0.0455 7 C4 -0.2780 1.6120 -0.6330 C.ar 1 UNK 0.0213 8 H 4.8444 3.5087 0.4836 H 1 UNK 0.0234 9 H1 3.3576 4.0895 1.1943 H 1 UNK 0.0234 10 H2 3.5474 4.0723 -0.5426 H 1 UNK 0.0234 11 H3 3.6387 1.6195 -0.5083 H 1 UNK 0.0340 12 H4 3.4354 1.6550 1.2419 H 1 UNK 0.0340 13 H5 1.4790 0.6879 -1.3317 H 1 UNK 0.1665 14 H6 -1.2569 3.0180 0.6412 H 1 UNK 0.0845 15 H7 -1.0481 1.1738 -1.1622 H 1 UNK 0.0823 @BOND 1 3 7 ar 2 3 4 ar 3 7 6 ar 4 4 2 1 5 4 5 ar 6 2 1 1 7 6 5 ar 8 1 8 1 9 1 9 1 10 1 10 1 11 2 11 1 12 2 12 1 13 3 13 1 14 6 14 1 15 7 15 1 @MOLECULE FDBF01962 18 18 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.6920 0.3830 -1.6070 C.3 1 UNK 0.0130 2 C1 3.7820 3.5600 0.3670 C.3 1 UNK -0.0584 3 C2 3.2050 2.1430 0.3180 C.3 1 UNK 0.0028 4 N 1.0590 1.3460 -0.7320 N.ar 1 UNK -0.3374 5 C3 1.7060 2.1610 0.1540 C.ar 1 UNK 0.1091 6 N1 0.8670 2.9300 0.8130 N.ar 1 UNK -0.2406 7 C4 -0.3710 2.5920 0.3270 C.ar 1 UNK 0.0457 8 C5 -0.2780 1.6120 -0.6330 C.ar 1 UNK 0.0239 9 H 0.9451 -0.1138 -2.1904 H 1 UNK 0.0456 10 H1 2.2234 -0.3368 -1.0202 H 1 UNK 0.0456 11 H2 2.3756 0.8875 -2.2575 H 1 UNK 0.0456 12 H3 4.8444 3.5087 0.4836 H 1 UNK 0.0234 13 H4 3.3576 4.0895 1.1943 H 1 UNK 0.0234 14 H5 3.5474 4.0723 -0.5426 H 1 UNK 0.0234 15 H6 3.6387 1.6195 -0.5083 H 1 UNK 0.0340 16 H7 3.4354 1.6550 1.2419 H 1 UNK 0.0340 17 H8 -1.2569 3.0180 0.6412 H 1 UNK 0.0845 18 H9 -1.0481 1.1738 -1.1622 H 1 UNK 0.0825 @BOND 1 1 4 1 2 4 8 ar 3 4 5 ar 4 8 7 ar 5 5 3 1 6 5 6 ar 7 3 2 1 8 7 6 ar 9 1 9 1 10 1 10 1 11 1 11 1 12 2 12 1 13 2 13 1 14 2 14 1 15 3 15 1 16 3 16 1 17 7 17 1 18 8 18 1 @MOLECULE FDBF01963 21 21 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.6920 0.3830 -1.6070 C.3 1 UNK 0.0133 2 N 1.0590 1.3460 -0.7320 N.ar 1 UNK -0.3337 3 C1 1.7060 2.1610 0.1540 C.ar 1 UNK 0.0961 4 N1 0.8670 2.9300 0.8130 N.ar 1 UNK -0.2435 5 C2 -0.3710 2.5920 0.3270 C.ar 1 UNK 0.0527 6 C3 -0.2780 1.6120 -0.6330 C.ar 1 UNK 0.0613 7 O -3.6050 -1.6280 -1.4870 O.co2 1 UNK -0.5450 8 C4 -3.1030 -0.4610 -1.9520 C.2 1 UNK 0.0675 9 O1 -3.3340 -0.0120 -3.0640 O.co2 1 UNK -0.5450 10 C5 -2.2300 0.1770 -0.9280 C.2 1 UNK -0.0261 11 C6 -1.2100 0.9250 -1.4260 C.2 1 UNK -0.0321 12 C7 -2.5500 -0.0410 0.5370 C.3 1 UNK -0.0380 13 H 0.9451 -0.1138 -2.1904 H 1 UNK 0.0456 14 H1 2.2234 -0.3368 -1.0202 H 1 UNK 0.0456 15 H2 2.3756 0.8875 -2.2575 H 1 UNK 0.0456 16 H3 2.7290 2.1717 0.2895 H 1 UNK 0.1029 17 H4 -1.2569 3.0180 0.6412 H 1 UNK 0.0851 18 H5 -1.1151 0.9918 -2.4514 H 1 UNK 0.0642 19 H6 -3.4080 -0.6744 0.6243 H 1 UNK 0.0278 20 H7 -2.7535 0.9011 1.0017 H 1 UNK 0.0278 21 H8 -1.7145 -0.5037 1.0196 H 1 UNK 0.0278 @BOND 1 9 8 ar 2 8 7 ar 3 8 10 1 4 1 2 1 5 11 10 2 6 11 6 1 7 10 12 1 8 2 6 ar 9 2 3 ar 10 6 5 ar 11 3 4 ar 12 5 4 ar 13 1 13 1 14 1 14 1 15 1 15 1 16 3 16 1 17 5 17 1 18 11 18 1 19 12 19 1 20 12 20 1 21 12 21 1 @MOLECULE FDBF01964 21 21 0 0 0 SMALL GASTEIGER @ATOM 1 C 5.3050 3.5350 0.4970 C.3 1 UNK -0.0555 2 C1 5.8870 4.9390 0.5060 C.3 1 UNK -0.0653 3 C2 3.7820 3.5600 0.3670 C.3 1 UNK -0.0465 4 C3 3.2050 2.1430 0.3180 C.3 1 UNK 0.0054 5 N 1.0590 1.3460 -0.7320 N.ar 1 UNK -0.3483 6 C4 1.7060 2.1610 0.1540 C.ar 1 UNK 0.1070 7 N1 0.8670 2.9300 0.8130 N.ar 1 UNK -0.2408 8 C5 -0.3710 2.5920 0.3270 C.ar 1 UNK 0.0455 9 C6 -0.2780 1.6120 -0.6330 C.ar 1 UNK 0.0213 10 H 5.7156 2.9938 -0.3297 H 1 UNK 0.0263 11 H1 5.5549 3.0623 1.4239 H 1 UNK 0.0263 12 H2 5.6480 5.4301 -0.4141 H 1 UNK 0.0230 13 H3 6.9500 4.8838 0.6151 H 1 UNK 0.0230 14 H4 5.4728 5.4916 1.3233 H 1 UNK 0.0230 15 H5 3.3687 4.0758 1.2085 H 1 UNK 0.0269 16 H6 3.5289 4.0596 -0.5447 H 1 UNK 0.0269 17 H7 3.6387 1.6195 -0.5083 H 1 UNK 0.0343 18 H8 3.4354 1.6550 1.2419 H 1 UNK 0.0343 19 H9 1.4790 0.6879 -1.3317 H 1 UNK 0.1665 20 H10 -1.2569 3.0180 0.6412 H 1 UNK 0.0845 21 H11 -1.0481 1.1738 -1.1622 H 1 UNK 0.0823 @BOND 1 5 9 ar 2 5 6 ar 3 9 8 ar 4 6 4 1 5 6 7 ar 6 4 3 1 7 8 7 ar 8 3 1 1 9 1 2 1 10 1 10 1 11 1 11 1 12 2 12 1 13 2 13 1 14 2 14 1 15 3 15 1 16 3 16 1 17 4 17 1 18 4 18 1 19 5 19 1 20 8 20 1 21 9 21 1 @MOLECULE FDBF01965 27 28 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.8110 -0.9640 -0.9480 C.ar 1 UNK -0.0277 2 C1 0.7840 -1.8990 -1.0820 C.ar 1 UNK -0.0563 3 C2 0.8940 -3.1480 -0.4690 C.ar 1 UNK -0.0526 4 C3 2.0290 -3.4610 0.2780 C.ar 1 UNK -0.0027 5 C4 3.0550 -2.5260 0.4120 C.ar 1 UNK -0.0526 6 C5 2.9460 -1.2780 -0.2000 C.ar 1 UNK -0.0563 7 O 3.3090 -4.9060 1.6030 O.co2 1 UNK -0.5446 8 C6 2.1430 -4.7630 0.9160 C.2 1 UNK 0.0717 9 O1 1.2980 -5.6630 0.8630 O.co2 1 UNK -0.5446 10 C7 1.6920 0.3830 -1.6070 C.3 1 UNK 0.0494 11 C8 3.2050 2.1430 0.3180 C.3 1 UNK -0.0063 12 N 1.0590 1.3460 -0.7320 N.ar 1 UNK -0.3302 13 C9 1.7060 2.1610 0.1540 C.ar 1 UNK 0.1068 14 N1 0.8670 2.9300 0.8130 N.ar 1 UNK -0.2409 15 C10 -0.3710 2.5920 0.3270 C.ar 1 UNK 0.0457 16 C11 -0.2780 1.6120 -0.6330 C.ar 1 UNK 0.0246 17 H -0.0565 -1.6671 -1.6341 H 1 UNK 0.0621 18 H1 0.1350 -3.8401 -0.5686 H 1 UNK 0.0624 19 H2 3.8953 -2.7579 0.9644 H 1 UNK 0.0624 20 H3 3.7052 -0.5862 -0.0996 H 1 UNK 0.0621 21 H4 1.1066 0.2843 -2.4972 H 1 UNK 0.0542 22 H5 2.6767 0.7333 -1.8363 H 1 UNK 0.0542 23 H6 3.6279 1.4191 -0.3469 H 1 UNK 0.0307 24 H7 3.4503 1.8864 1.3274 H 1 UNK 0.0307 25 H8 3.6004 3.1107 0.0898 H 1 UNK 0.0307 26 H9 -1.2569 3.0180 0.6412 H 1 UNK 0.0845 27 H10 -1.0481 1.1738 -1.1622 H 1 UNK 0.0825 @BOND 1 10 1 1 2 10 12 1 3 2 1 ar 4 2 3 ar 5 1 6 ar 6 12 16 ar 7 12 13 ar 8 16 15 ar 9 3 4 ar 10 6 5 ar 11 13 11 1 12 13 14 ar 13 4 5 ar 14 4 8 1 15 15 14 ar 16 9 8 ar 17 8 7 ar 18 2 17 1 19 3 18 1 20 5 19 1 21 6 20 1 22 10 21 1 23 10 22 1 24 11 23 1 25 11 24 1 26 11 25 1 27 15 26 1 28 16 27 1 @MOLECULE FDBF01966 21 21 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.6920 0.3830 -1.6070 C.3 1 UNK 0.0135 2 C1 3.2050 2.1430 0.3180 C.3 1 UNK -0.0063 3 N 1.0590 1.3460 -0.7320 N.ar 1 UNK -0.3313 4 C2 1.7060 2.1610 0.1540 C.ar 1 UNK 0.1067 5 N1 0.8670 2.9300 0.8130 N.ar 1 UNK -0.2403 6 C3 -0.3710 2.5920 0.3270 C.ar 1 UNK 0.0531 7 C4 -0.2780 1.6120 -0.6330 C.ar 1 UNK 0.0612 8 O -3.6050 -1.6280 -1.4870 O.co2 1 UNK -0.5452 9 C5 -3.1030 -0.4610 -1.9520 C.2 1 UNK 0.0646 10 O1 -3.3340 -0.0120 -3.0640 O.co2 1 UNK -0.5452 11 C6 -2.2300 0.1770 -0.9280 C.2 1 UNK -0.0374 12 C7 -1.2100 0.9250 -1.4260 C.2 1 UNK -0.0350 13 H 0.9451 -0.1138 -2.1904 H 1 UNK 0.0456 14 H1 2.2234 -0.3368 -1.0202 H 1 UNK 0.0456 15 H2 2.3756 0.8875 -2.2575 H 1 UNK 0.0456 16 H3 3.6279 1.4191 -0.3469 H 1 UNK 0.0307 17 H4 3.4503 1.8864 1.3274 H 1 UNK 0.0307 18 H5 3.6004 3.1107 0.0898 H 1 UNK 0.0307 19 H6 -1.2569 3.0180 0.6412 H 1 UNK 0.0851 20 H7 -2.3878 0.0599 0.0851 H 1 UNK 0.0636 21 H8 -1.1151 0.9918 -2.4514 H 1 UNK 0.0639 @BOND 1 10 9 ar 2 9 8 ar 3 9 11 1 4 1 3 1 5 12 11 2 6 12 7 1 7 3 7 ar 8 3 4 ar 9 7 6 ar 10 4 2 1 11 4 5 ar 12 6 5 ar 13 1 13 1 14 1 14 1 15 1 15 1 16 2 16 1 17 2 17 1 18 2 18 1 19 6 19 1 20 11 20 1 21 12 21 1 @MOLECULE FDBF01967 24 24 0 0 0 SMALL GASTEIGER @ATOM 1 C 5.3050 3.5350 0.4970 C.3 1 UNK -0.0555 2 C1 5.8870 4.9390 0.5060 C.3 1 UNK -0.0653 3 C2 1.6920 0.3830 -1.6070 C.3 1 UNK 0.0130 4 C3 3.7820 3.5600 0.3670 C.3 1 UNK -0.0465 5 C4 3.2050 2.1430 0.3180 C.3 1 UNK 0.0056 6 N 1.0590 1.3460 -0.7320 N.ar 1 UNK -0.3374 7 C5 1.7060 2.1610 0.1540 C.ar 1 UNK 0.1094 8 N1 0.8670 2.9300 0.8130 N.ar 1 UNK -0.2406 9 C6 -0.3710 2.5920 0.3270 C.ar 1 UNK 0.0457 10 C7 -0.2780 1.6120 -0.6330 C.ar 1 UNK 0.0239 11 H 5.7156 2.9938 -0.3297 H 1 UNK 0.0263 12 H1 5.5549 3.0623 1.4239 H 1 UNK 0.0263 13 H2 5.6480 5.4301 -0.4141 H 1 UNK 0.0230 14 H3 6.9500 4.8838 0.6151 H 1 UNK 0.0230 15 H4 5.4728 5.4916 1.3233 H 1 UNK 0.0230 16 H5 0.9451 -0.1138 -2.1904 H 1 UNK 0.0456 17 H6 2.2234 -0.3368 -1.0202 H 1 UNK 0.0456 18 H7 2.3756 0.8875 -2.2575 H 1 UNK 0.0456 19 H8 3.3687 4.0758 1.2085 H 1 UNK 0.0269 20 H9 3.5289 4.0596 -0.5447 H 1 UNK 0.0269 21 H10 3.6387 1.6195 -0.5083 H 1 UNK 0.0343 22 H11 3.4354 1.6550 1.2419 H 1 UNK 0.0343 23 H12 -1.2569 3.0180 0.6412 H 1 UNK 0.0845 24 H13 -1.0481 1.1738 -1.1622 H 1 UNK 0.0825 @BOND 1 3 6 1 2 6 10 ar 3 6 7 ar 4 10 9 ar 5 7 5 1 6 7 8 ar 7 5 4 1 8 9 8 ar 9 4 1 1 10 1 2 1 11 1 11 1 12 1 12 1 13 2 13 1 14 2 14 1 15 2 15 1 16 3 16 1 17 3 17 1 18 3 18 1 19 4 19 1 20 4 20 1 21 5 21 1 22 5 22 1 23 9 23 1 24 10 24 1 @MOLECULE FDBF01968 24 24 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.6920 0.3830 -1.6070 C.3 1 UNK 0.0135 2 C1 3.2050 2.1430 0.3180 C.3 1 UNK -0.0063 3 N 1.0590 1.3460 -0.7320 N.ar 1 UNK -0.3313 4 C2 1.7060 2.1610 0.1540 C.ar 1 UNK 0.1067 5 N1 0.8670 2.9300 0.8130 N.ar 1 UNK -0.2403 6 C3 -0.3710 2.5920 0.3270 C.ar 1 UNK 0.0531 7 C4 -0.2780 1.6120 -0.6330 C.ar 1 UNK 0.0615 8 O -3.6050 -1.6280 -1.4870 O.co2 1 UNK -0.5450 9 C5 -3.1030 -0.4610 -1.9520 C.2 1 UNK 0.0675 10 O1 -3.3340 -0.0120 -3.0640 O.co2 1 UNK -0.5450 11 C6 -2.2300 0.1770 -0.9280 C.2 1 UNK -0.0261 12 C7 -1.2100 0.9250 -1.4260 C.2 1 UNK -0.0321 13 C8 -2.5500 -0.0410 0.5370 C.3 1 UNK -0.0380 14 H 0.9451 -0.1138 -2.1904 H 1 UNK 0.0456 15 H1 2.2234 -0.3368 -1.0202 H 1 UNK 0.0456 16 H2 2.3756 0.8875 -2.2575 H 1 UNK 0.0456 17 H3 3.6279 1.4191 -0.3469 H 1 UNK 0.0307 18 H4 3.4503 1.8864 1.3274 H 1 UNK 0.0307 19 H5 3.6004 3.1107 0.0898 H 1 UNK 0.0307 20 H6 -1.2569 3.0180 0.6412 H 1 UNK 0.0851 21 H7 -1.1151 0.9918 -2.4514 H 1 UNK 0.0642 22 H8 -3.4080 -0.6744 0.6243 H 1 UNK 0.0278 23 H9 -2.7535 0.9011 1.0017 H 1 UNK 0.0278 24 H10 -1.7145 -0.5037 1.0196 H 1 UNK 0.0278 @BOND 1 10 9 ar 2 9 8 ar 3 9 11 1 4 1 3 1 5 12 11 2 6 12 7 1 7 11 13 1 8 3 7 ar 9 3 4 ar 10 7 6 ar 11 4 2 1 12 4 5 ar 13 6 5 ar 14 1 14 1 15 1 15 1 16 1 16 1 17 2 17 1 18 2 18 1 19 2 19 1 20 6 20 1 21 12 21 1 22 13 22 1 23 13 23 1 24 13 24 1 @MOLECULE FDBF01969 24 24 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.6920 0.3830 -1.6070 C.3 1 UNK 0.0135 2 C1 3.7820 3.5600 0.3670 C.3 1 UNK -0.0584 3 C2 3.2050 2.1430 0.3180 C.3 1 UNK 0.0028 4 N 1.0590 1.3460 -0.7320 N.ar 1 UNK -0.3311 5 C3 1.7060 2.1610 0.1540 C.ar 1 UNK 0.1095 6 N1 0.8670 2.9300 0.8130 N.ar 1 UNK -0.2400 7 C4 -0.3710 2.5920 0.3270 C.ar 1 UNK 0.0531 8 C5 -0.2780 1.6120 -0.6330 C.ar 1 UNK 0.0612 9 O -3.6050 -1.6280 -1.4870 O.co2 1 UNK -0.5452 10 C6 -3.1030 -0.4610 -1.9520 C.2 1 UNK 0.0646 11 O1 -3.3340 -0.0120 -3.0640 O.co2 1 UNK -0.5452 12 C7 -2.2300 0.1770 -0.9280 C.2 1 UNK -0.0374 13 C8 -1.2100 0.9250 -1.4260 C.2 1 UNK -0.0350 14 H 0.9451 -0.1138 -2.1904 H 1 UNK 0.0456 15 H1 2.2234 -0.3368 -1.0202 H 1 UNK 0.0456 16 H2 2.3756 0.8875 -2.2575 H 1 UNK 0.0456 17 H3 4.8444 3.5087 0.4836 H 1 UNK 0.0234 18 H4 3.3576 4.0895 1.1943 H 1 UNK 0.0234 19 H5 3.5474 4.0723 -0.5426 H 1 UNK 0.0234 20 H6 3.6387 1.6195 -0.5083 H 1 UNK 0.0340 21 H7 3.4354 1.6550 1.2419 H 1 UNK 0.0340 22 H8 -1.2569 3.0180 0.6412 H 1 UNK 0.0851 23 H9 -2.3878 0.0599 0.0851 H 1 UNK 0.0636 24 H10 -1.1151 0.9918 -2.4514 H 1 UNK 0.0639 @BOND 1 11 10 ar 2 10 9 ar 3 10 12 1 4 1 4 1 5 13 12 2 6 13 8 1 7 4 8 ar 8 4 5 ar 9 8 7 ar 10 5 3 1 11 5 6 ar 12 3 2 1 13 7 6 ar 14 1 14 1 15 1 15 1 16 1 16 1 17 2 17 1 18 2 18 1 19 2 19 1 20 3 20 1 21 3 21 1 22 7 22 1 23 12 23 1 24 13 24 1 @MOLECULE FDBF01970 27 27 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.6920 0.3830 -1.6070 C.3 1 UNK 0.0135 2 C1 3.7820 3.5600 0.3670 C.3 1 UNK -0.0584 3 C2 3.2050 2.1430 0.3180 C.3 1 UNK 0.0028 4 N 1.0590 1.3460 -0.7320 N.ar 1 UNK -0.3311 5 C3 1.7060 2.1610 0.1540 C.ar 1 UNK 0.1095 6 N1 0.8670 2.9300 0.8130 N.ar 1 UNK -0.2400 7 C4 -0.3710 2.5920 0.3270 C.ar 1 UNK 0.0531 8 C5 -0.2780 1.6120 -0.6330 C.ar 1 UNK 0.0615 9 O -3.6050 -1.6280 -1.4870 O.co2 1 UNK -0.5450 10 C6 -3.1030 -0.4610 -1.9520 C.2 1 UNK 0.0675 11 O1 -3.3340 -0.0120 -3.0640 O.co2 1 UNK -0.5450 12 C7 -2.2300 0.1770 -0.9280 C.2 1 UNK -0.0261 13 C8 -1.2100 0.9250 -1.4260 C.2 1 UNK -0.0321 14 C9 -2.5500 -0.0410 0.5370 C.3 1 UNK -0.0380 15 H 0.9451 -0.1138 -2.1904 H 1 UNK 0.0456 16 H1 2.2234 -0.3368 -1.0202 H 1 UNK 0.0456 17 H2 2.3756 0.8875 -2.2575 H 1 UNK 0.0456 18 H3 4.8444 3.5087 0.4836 H 1 UNK 0.0234 19 H4 3.3576 4.0895 1.1943 H 1 UNK 0.0234 20 H5 3.5474 4.0723 -0.5426 H 1 UNK 0.0234 21 H6 3.6387 1.6195 -0.5083 H 1 UNK 0.0340 22 H7 3.4354 1.6550 1.2419 H 1 UNK 0.0340 23 H8 -1.2569 3.0180 0.6412 H 1 UNK 0.0851 24 H9 -1.1151 0.9918 -2.4514 H 1 UNK 0.0642 25 H10 -3.4080 -0.6744 0.6243 H 1 UNK 0.0278 26 H11 -2.7535 0.9011 1.0017 H 1 UNK 0.0278 27 H12 -1.7145 -0.5037 1.0196 H 1 UNK 0.0278 @BOND 1 11 10 ar 2 10 9 ar 3 10 12 1 4 1 4 1 5 13 12 2 6 13 8 1 7 12 14 1 8 4 8 ar 9 4 5 ar 10 8 7 ar 11 5 3 1 12 5 6 ar 13 3 2 1 14 7 6 ar 15 1 15 1 16 1 16 1 17 1 17 1 18 2 18 1 19 2 19 1 20 2 20 1 21 3 21 1 22 3 22 1 23 7 23 1 24 13 24 1 25 14 25 1 26 14 26 1 27 14 27 1 @MOLECULE FDBF01971 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 O -3.6050 -1.6280 -1.4870 O.co2 1 UNK -0.5453 2 C -3.1030 -0.4610 -1.9520 C.2 1 UNK 0.0640 3 O1 -3.3340 -0.0120 -3.0640 O.co2 1 UNK -0.5453 4 C1 -2.2300 0.1770 -0.9280 C.2 1 UNK -0.0465 5 C2 -1.2100 0.9250 -1.4260 C.2 1 UNK -0.0970 6 H -2.3878 0.0599 0.0851 H 1 UNK 0.0629 7 H1 -1.0875 1.0163 -2.4466 H 1 UNK 0.0535 8 H2 -0.5581 1.4016 -0.7834 H 1 UNK 0.0535 @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 7 5 8 1 @MOLECULE FDBF01972 22 22 0 0 0 SMALL GASTEIGER @ATOM 1 C 12.0260 -12.9960 -0.0740 C.3 1 UNK -0.0624 2 C1 13.3220 -11.0110 0.8190 C.3 1 UNK -0.0481 3 C2 14.7060 -10.3380 0.9140 C.3 1 UNK -0.0266 4 C3 15.2660 -10.1020 -0.5020 C.3 1 UNK 0.0553 5 O 16.5520 -9.4830 -0.4060 O.3 1 UNK -0.3918 6 C4 15.3940 -11.4490 -1.2420 C.3 1 UNK -0.0266 7 C5 14.0060 -12.1190 -1.3340 C.3 1 UNK -0.0481 8 C6 13.4240 -12.3600 0.0750 C.3 1 UNK -0.0437 9 H 12.1119 -13.9290 -0.5907 H 1 UNK 0.0232 10 H1 11.3920 -12.3374 -0.6300 H 1 UNK 0.0232 11 H2 11.6048 -13.1626 0.8954 H 1 UNK 0.0232 12 H3 12.9452 -11.1813 1.8059 H 1 UNK 0.0269 13 H4 12.6616 -10.3670 0.2768 H 1 UNK 0.0269 14 H5 14.6116 -9.4001 1.4202 H 1 UNK 0.0290 15 H6 15.3730 -10.9738 1.4578 H 1 UNK 0.0290 16 H7 14.6013 -9.4639 -1.0460 H 1 UNK 0.0593 17 H8 17.1537 -10.0623 0.0873 H 1 UNK 0.2098 18 H9 15.7745 -11.2798 -2.2276 H 1 UNK 0.0290 19 H10 16.0641 -12.0883 -0.7061 H 1 UNK 0.0290 20 H11 14.1012 -13.0569 -1.8402 H 1 UNK 0.0269 21 H12 13.3461 -11.4722 -1.8735 H 1 UNK 0.0269 22 H13 14.0562 -13.0164 0.6356 H 1 UNK 0.0298 @BOND 1 7 6 1 2 7 8 1 3 6 4 1 4 4 5 1 5 4 3 1 6 1 8 1 7 8 2 1 8 2 3 1 9 1 9 1 10 1 10 1 11 1 11 1 12 2 12 1 13 2 13 1 14 3 14 1 15 3 15 1 16 4 16 1 17 5 17 1 18 6 18 1 19 6 19 1 20 7 20 1 21 7 21 1 22 8 22 1 @MOLECULE FDBF01973 28 28 0 0 0 SMALL GASTEIGER @ATOM 1 C 12.0260 -12.9960 -0.0740 C.3 1 UNK -0.0505 2 C1 11.4330 -13.4000 1.2920 C.3 1 UNK -0.0557 3 C2 10.9400 -12.1650 2.0720 C.3 1 UNK -0.0653 4 C3 13.3220 -11.0110 0.8190 C.3 1 UNK -0.0479 5 C4 14.7060 -10.3380 0.9140 C.3 1 UNK -0.0266 6 C5 15.2660 -10.1020 -0.5020 C.3 1 UNK 0.0553 7 O 16.5520 -9.4830 -0.4060 O.3 1 UNK -0.3918 8 C6 15.3940 -11.4490 -1.2420 C.3 1 UNK -0.0266 9 C7 14.0060 -12.1190 -1.3340 C.3 1 UNK -0.0479 10 C8 13.4240 -12.3600 0.0750 C.3 1 UNK -0.0409 11 H 12.1058 -13.8681 -0.6888 H 1 UNK 0.0268 12 H1 11.3760 -12.2713 -0.5181 H 1 UNK 0.0268 13 H2 12.1863 -13.8978 1.8662 H 1 UNK 0.0263 14 H3 10.5992 -14.0485 1.1214 H 1 UNK 0.0263 15 H4 11.7626 -11.5048 2.2515 H 1 UNK 0.0230 16 H5 10.5224 -12.4767 3.0065 H 1 UNK 0.0230 17 H6 10.1928 -11.6564 1.4994 H 1 UNK 0.0230 18 H7 12.9452 -11.1813 1.8059 H 1 UNK 0.0269 19 H8 12.6616 -10.3670 0.2768 H 1 UNK 0.0269 20 H9 14.6116 -9.4001 1.4202 H 1 UNK 0.0290 21 H10 15.3730 -10.9738 1.4578 H 1 UNK 0.0290 22 H11 14.6013 -9.4639 -1.0460 H 1 UNK 0.0593 23 H12 17.1537 -10.0623 0.0873 H 1 UNK 0.2098 24 H13 15.7745 -11.2798 -2.2276 H 1 UNK 0.0290 25 H14 16.0641 -12.0883 -0.7061 H 1 UNK 0.0290 26 H15 14.1012 -13.0569 -1.8402 H 1 UNK 0.0269 27 H16 13.3461 -11.4722 -1.8735 H 1 UNK 0.0269 28 H17 14.0562 -13.0164 0.6356 H 1 UNK 0.0301 @BOND 1 9 8 1 2 9 10 1 3 8 6 1 4 6 7 1 5 6 5 1 6 1 10 1 7 1 2 1 8 10 4 1 9 4 5 1 10 2 3 1 11 1 11 1 12 1 12 1 13 2 13 1 14 2 14 1 15 3 15 1 16 3 16 1 17 3 17 1 18 4 18 1 19 4 19 1 20 5 20 1 21 5 21 1 22 6 22 1 23 7 23 1 24 8 24 1 25 8 25 1 26 9 26 1 27 9 27 1 28 10 28 1 @MOLECULE FDBF01974 26 26 0 0 0 SMALL GASTEIGER @ATOM 1 O 15.9280 -11.2210 -2.5510 O.3 1 UNK -0.3772 2 C 16.1960 -12.4690 -3.1990 C.3 1 UNK 0.0369 3 C1 12.0260 -12.9960 -0.0740 C.3 1 UNK -0.0623 4 C2 13.3220 -11.0110 0.8190 C.3 1 UNK -0.0480 5 C3 14.7060 -10.3380 0.9140 C.3 1 UNK -0.0242 6 C4 15.2660 -10.1020 -0.5020 C.3 1 UNK 0.0813 7 O1 16.5520 -9.4830 -0.4060 O.3 1 UNK -0.3892 8 C5 15.3940 -11.4490 -1.2420 C.3 1 UNK 0.0844 9 C6 14.0060 -12.1190 -1.3340 C.3 1 UNK -0.0216 10 C7 13.4240 -12.3600 0.0750 C.3 1 UNK -0.0414 11 H 16.5942 -12.2858 -4.1751 H 1 UNK 0.0524 12 H1 15.2883 -13.0292 -3.2834 H 1 UNK 0.0524 13 H2 16.9059 -13.0249 -2.6228 H 1 UNK 0.0524 14 H3 12.1119 -13.9290 -0.5907 H 1 UNK 0.0232 15 H4 11.3920 -12.3374 -0.6300 H 1 UNK 0.0232 16 H5 11.6048 -13.1626 0.8954 H 1 UNK 0.0232 17 H6 12.9452 -11.1813 1.8059 H 1 UNK 0.0269 18 H7 12.6616 -10.3670 0.2768 H 1 UNK 0.0269 19 H8 14.6116 -9.4001 1.4202 H 1 UNK 0.0291 20 H9 15.3730 -10.9738 1.4578 H 1 UNK 0.0291 21 H10 14.6013 -9.4639 -1.0460 H 1 UNK 0.0619 22 H11 17.1537 -10.0623 0.0873 H 1 UNK 0.2099 23 H12 16.0546 -12.0983 -0.7064 H 1 UNK 0.0622 24 H13 14.1012 -13.0569 -1.8402 H 1 UNK 0.0294 25 H14 13.3461 -11.4722 -1.8735 H 1 UNK 0.0294 26 H15 14.0562 -13.0164 0.6356 H 1 UNK 0.0299 @BOND 1 2 1 1 2 1 8 1 3 9 8 1 4 9 10 1 5 8 6 1 6 6 7 1 7 6 5 1 8 3 10 1 9 10 4 1 10 4 5 1 11 2 11 1 12 2 12 1 13 2 13 1 14 3 14 1 15 3 15 1 16 3 16 1 17 4 17 1 18 4 18 1 19 5 19 1 20 5 20 1 21 6 21 1 22 7 22 1 23 8 23 1 24 9 24 1 25 9 25 1 26 10 26 1 @MOLECULE FDBF01975 32 32 0 0 0 SMALL GASTEIGER @ATOM 1 O 15.9280 -11.2210 -2.5510 O.3 1 UNK -0.3772 2 C 16.1960 -12.4690 -3.1990 C.3 1 UNK 0.0369 3 C1 12.0260 -12.9960 -0.0740 C.3 1 UNK -0.0504 4 C2 11.4330 -13.4000 1.2920 C.3 1 UNK -0.0557 5 C3 10.9400 -12.1650 2.0720 C.3 1 UNK -0.0653 6 C4 13.3220 -11.0110 0.8190 C.3 1 UNK -0.0477 7 C5 14.7060 -10.3380 0.9140 C.3 1 UNK -0.0242 8 C6 15.2660 -10.1020 -0.5020 C.3 1 UNK 0.0813 9 O1 16.5520 -9.4830 -0.4060 O.3 1 UNK -0.3892 10 C7 15.3940 -11.4490 -1.2420 C.3 1 UNK 0.0844 11 C8 14.0060 -12.1190 -1.3340 C.3 1 UNK -0.0213 12 C9 13.4240 -12.3600 0.0750 C.3 1 UNK -0.0385 13 H 16.5942 -12.2858 -4.1751 H 1 UNK 0.0524 14 H1 15.2883 -13.0292 -3.2834 H 1 UNK 0.0524 15 H2 16.9059 -13.0249 -2.6228 H 1 UNK 0.0524 16 H3 12.1058 -13.8681 -0.6888 H 1 UNK 0.0268 17 H4 11.3760 -12.2713 -0.5181 H 1 UNK 0.0268 18 H5 12.1863 -13.8978 1.8662 H 1 UNK 0.0263 19 H6 10.5992 -14.0485 1.1214 H 1 UNK 0.0263 20 H7 11.7626 -11.5048 2.2515 H 1 UNK 0.0230 21 H8 10.5224 -12.4767 3.0065 H 1 UNK 0.0230 22 H9 10.1928 -11.6564 1.4994 H 1 UNK 0.0230 23 H10 12.9452 -11.1813 1.8059 H 1 UNK 0.0269 24 H11 12.6616 -10.3670 0.2768 H 1 UNK 0.0269 25 H12 14.6116 -9.4001 1.4202 H 1 UNK 0.0291 26 H13 15.3730 -10.9738 1.4578 H 1 UNK 0.0291 27 H14 14.6013 -9.4639 -1.0460 H 1 UNK 0.0619 28 H15 17.1537 -10.0623 0.0873 H 1 UNK 0.2099 29 H16 16.0546 -12.0983 -0.7064 H 1 UNK 0.0622 30 H17 14.1012 -13.0569 -1.8402 H 1 UNK 0.0294 31 H18 13.3461 -11.4722 -1.8735 H 1 UNK 0.0294 32 H19 14.0562 -13.0164 0.6356 H 1 UNK 0.0302 @BOND 1 2 1 1 2 1 10 1 3 11 10 1 4 11 12 1 5 10 8 1 6 8 9 1 7 8 7 1 8 3 12 1 9 3 4 1 10 12 6 1 11 6 7 1 12 4 5 1 13 2 13 1 14 2 14 1 15 2 15 1 16 3 16 1 17 3 17 1 18 4 18 1 19 4 19 1 20 5 20 1 21 5 21 1 22 5 22 1 23 6 23 1 24 6 24 1 25 7 25 1 26 7 26 1 27 8 27 1 28 9 28 1 29 10 29 1 30 11 30 1 31 11 31 1 32 12 32 1 @MOLECULE FDBF01976 16 16 0 0 0 SMALL GASTEIGER @ATOM 1 Cl -1.3320 2.6830 -0.2770 Cl 1 UNK -0.0919 2 C -2.3070 1.2490 -0.1100 C.2 1 UNK 0.0051 3 C1 -1.8080 -0.0270 -0.1560 C.2 1 UNK -0.0435 4 C2 -0.3860 -0.2660 -0.3510 C.ar 1 UNK -0.0242 5 C3 0.1280 -0.4050 -1.6400 C.ar 1 UNK -0.0546 6 C4 1.4910 -0.6340 -1.8250 C.ar 1 UNK -0.0612 7 C5 2.3310 -0.7220 -0.7210 C.ar 1 UNK -0.0617 8 C6 1.8260 -0.5850 0.5670 C.ar 1 UNK -0.0612 9 C7 0.4620 -0.3560 0.7520 C.ar 1 UNK -0.0546 10 H -3.3223 1.3673 0.0323 H 1 UNK 0.0746 11 H1 -2.4494 -0.8287 -0.0509 H 1 UNK 0.0632 12 H2 -0.4999 -0.3384 -2.4563 H 1 UNK 0.0623 13 H3 1.8745 -0.7377 -2.7775 H 1 UNK 0.0618 14 H4 3.3397 -0.8907 -0.8589 H 1 UNK 0.0618 15 H5 2.4562 -0.6523 1.3815 H 1 UNK 0.0618 16 H6 0.0808 -0.2532 1.7055 H 1 UNK 0.0623 @BOND 1 6 5 ar 2 6 7 ar 3 5 4 ar 4 7 8 ar 5 4 3 1 6 4 9 ar 7 1 2 1 8 3 2 2 9 8 9 ar 10 2 10 1 11 3 11 1 12 5 12 1 13 6 13 1 14 7 14 1 15 8 15 1 16 9 16 1 @MOLECULE FDBF01977 16 16 0 0 0 SMALL GASTEIGER @ATOM 1 Cl -1.3320 2.6830 -0.2770 Cl 1 UNK -0.0919 2 C -2.3070 1.2490 -0.1100 C.2 1 UNK 0.0051 3 C1 -1.8080 -0.0270 -0.1560 C.2 1 UNK -0.0435 4 C2 -2.7690 -1.1650 0.0020 C.ar 1 UNK -0.0242 5 C3 -3.0210 -1.6370 1.2670 C.ar 1 UNK -0.0546 6 C4 -3.9160 -2.6970 1.4140 C.ar 1 UNK -0.0612 7 C5 -4.5320 -3.2510 0.2920 C.ar 1 UNK -0.0617 8 C6 -4.2520 -2.7450 -0.9780 C.ar 1 UNK -0.0612 9 C7 -3.3570 -1.6860 -1.1250 C.ar 1 UNK -0.0546 10 H -3.3223 1.3673 0.0323 H 1 UNK 0.0746 11 H1 -0.7999 -0.1985 -0.2954 H 1 UNK 0.0632 12 H2 -2.5593 -1.2175 2.0891 H 1 UNK 0.0623 13 H3 -4.1224 -3.0714 2.3533 H 1 UNK 0.0618 14 H4 -5.1945 -4.0347 0.4010 H 1 UNK 0.0618 15 H5 -4.7074 -3.1547 -1.8085 H 1 UNK 0.0618 16 H6 -3.1413 -1.3025 -2.0585 H 1 UNK 0.0623 @BOND 1 9 8 ar 2 9 4 ar 3 8 7 ar 4 1 2 1 5 3 2 2 6 3 4 1 7 4 5 ar 8 7 6 ar 9 5 6 ar 10 2 10 1 11 3 11 1 12 5 12 1 13 6 13 1 14 7 14 1 15 8 15 1 16 9 16 1 @MOLECULE FDBF01978 16 16 0 0 0 SMALL GASTEIGER @ATOM 1 Cl -1.3320 2.6830 -0.2770 Cl 1 UNK -0.0835 2 C -2.3070 1.2490 -0.1100 C.2 1 UNK 0.0410 3 C1 -1.8080 -0.0270 -0.1560 C.2 1 UNK -0.0797 4 C2 -3.7370 1.5440 0.0870 C.ar 1 UNK -0.0073 5 C3 -4.2260 1.7030 1.3740 C.ar 1 UNK -0.0532 6 C4 -5.5800 1.9820 1.5610 C.ar 1 UNK -0.0612 7 C5 -6.4260 2.0990 0.4580 C.ar 1 UNK -0.0617 8 C6 -5.9190 1.9370 -0.8310 C.ar 1 UNK -0.0612 9 C7 -4.5650 1.6570 -1.0180 C.ar 1 UNK -0.0532 10 H -0.7973 -0.1810 -0.2963 H 1 UNK 0.0549 11 H1 -2.4431 -0.8335 -0.0503 H 1 UNK 0.0549 12 H2 -3.5948 1.6159 2.1858 H 1 UNK 0.0624 13 H3 -5.9556 2.1018 2.5147 H 1 UNK 0.0618 14 H4 -7.4277 2.3056 0.5960 H 1 UNK 0.0618 15 H5 -6.5453 2.0242 -1.6466 H 1 UNK 0.0618 16 H6 -4.1843 1.5353 -1.9695 H 1 UNK 0.0624 @BOND 1 9 8 ar 2 9 4 ar 3 8 7 ar 4 1 2 1 5 3 2 2 6 2 4 1 7 4 5 ar 8 7 6 ar 9 5 6 ar 10 3 10 1 11 3 11 1 12 5 12 1 13 6 13 1 14 7 14 1 15 8 15 1 16 9 16 1 @MOLECULE FDBF01979 17 17 0 0 0 SMALL GASTEIGER @ATOM 1 Cl -1.3320 2.6830 -0.2770 Cl 1 UNK -0.0919 2 C -2.3070 1.2490 -0.1100 C.2 1 UNK 0.0051 3 C1 -1.8080 -0.0270 -0.1560 C.2 1 UNK -0.0435 4 O 3.6700 -0.9470 -0.9040 O.3 1 UNK -0.5068 5 C2 -0.3860 -0.2660 -0.3510 C.ar 1 UNK -0.0240 6 C3 0.1280 -0.4050 -1.6400 C.ar 1 UNK -0.0511 7 C4 1.4910 -0.6340 -1.8250 C.ar 1 UNK -0.0196 8 C5 2.3310 -0.7220 -0.7210 C.ar 1 UNK 0.1169 9 C6 1.8260 -0.5850 0.5670 C.ar 1 UNK -0.0196 10 C7 0.4620 -0.3560 0.7520 C.ar 1 UNK -0.0511 11 H -3.3223 1.3673 0.0323 H 1 UNK 0.0746 12 H1 -2.4494 -0.8287 -0.0509 H 1 UNK 0.0632 13 H2 4.0154 -1.0401 -1.7700 H 1 UNK 0.2921 14 H3 -0.4999 -0.3384 -2.4563 H 1 UNK 0.0625 15 H4 1.8745 -0.7377 -2.7775 H 1 UNK 0.0654 16 H5 2.4562 -0.6523 1.3815 H 1 UNK 0.0654 17 H6 0.0808 -0.2532 1.7055 H 1 UNK 0.0625 @BOND 1 7 6 ar 2 7 8 ar 3 6 5 ar 4 4 8 1 5 8 9 ar 6 5 3 1 7 5 10 ar 8 1 2 1 9 3 2 2 10 9 10 ar 11 2 11 1 12 3 12 1 13 4 13 1 14 6 14 1 15 7 15 1 16 9 16 1 17 10 17 1 @MOLECULE FDBF01980 20 20 0 0 0 SMALL GASTEIGER @ATOM 1 Cl -1.3320 2.6830 -0.2770 Cl 1 UNK -0.0919 2 C -2.3070 1.2490 -0.1100 C.2 1 UNK 0.0051 3 C1 -1.8080 -0.0270 -0.1560 C.2 1 UNK -0.0435 4 O 3.6700 -0.9470 -0.9040 O.3 1 UNK -0.4951 5 C2 4.5510 -0.4040 0.0710 C.3 1 UNK 0.0788 6 C3 -0.3860 -0.2660 -0.3510 C.ar 1 UNK -0.0240 7 C4 0.1280 -0.4050 -1.6400 C.ar 1 UNK -0.0511 8 C5 1.4910 -0.6340 -1.8250 C.ar 1 UNK -0.0194 9 C6 2.3310 -0.7220 -0.7210 C.ar 1 UNK 0.1201 10 C7 1.8260 -0.5850 0.5670 C.ar 1 UNK -0.0194 11 C8 0.4620 -0.3560 0.7520 C.ar 1 UNK -0.0511 12 H -3.3223 1.3673 0.0323 H 1 UNK 0.0746 13 H1 -2.4494 -0.8287 -0.0509 H 1 UNK 0.0632 14 H2 5.5607 -0.6483 -0.1852 H 1 UNK 0.0660 15 H3 4.3173 -0.8147 1.0310 H 1 UNK 0.0660 16 H4 4.4379 0.6596 0.1010 H 1 UNK 0.0660 17 H5 -0.4999 -0.3384 -2.4563 H 1 UNK 0.0625 18 H6 1.8745 -0.7377 -2.7775 H 1 UNK 0.0654 19 H7 2.4562 -0.6523 1.3815 H 1 UNK 0.0654 20 H8 0.0808 -0.2532 1.7055 H 1 UNK 0.0625 @BOND 1 8 7 ar 2 8 9 ar 3 7 6 ar 4 4 9 1 5 4 5 1 6 9 10 ar 7 6 3 1 8 6 11 ar 9 1 2 1 10 3 2 2 11 10 11 ar 12 2 12 1 13 3 13 1 14 5 14 1 15 5 15 1 16 5 16 1 17 7 17 1 18 8 18 1 19 10 19 1 20 11 20 1 @MOLECULE FDBF01981 18 19 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.5140 0.0890 -1.3890 O.3 1 UNK -0.3738 2 C 0.4450 0.1400 0.0460 C.3 1 UNK 0.0869 3 C1 -0.7930 -0.6340 0.4530 C.3 1 UNK 0.0869 4 O1 -0.3830 -1.9990 0.6580 O.3 1 UNK -0.3738 5 C2 1.0460 -2.0780 0.5430 C.3 1 UNK 0.0506 6 C3 1.5530 -0.6600 0.6870 C.3 1 UNK -0.0006 7 C4 -1.6850 -0.5270 -0.7580 C.3 1 UNK -0.0006 8 C5 -0.6900 -0.5050 -1.9010 C.3 1 UNK 0.0506 9 H 0.4782 1.1689 0.3377 H 1 UNK 0.0622 10 H1 -1.2795 -0.2845 1.3396 H 1 UNK 0.0622 11 H2 1.3211 -2.4764 -0.4112 H 1 UNK 0.0561 12 H3 1.4648 -2.7223 1.2876 H 1 UNK 0.0561 13 H4 1.6778 -0.3950 1.7161 H 1 UNK 0.0313 14 H5 2.5126 -0.4991 0.2418 H 1 UNK 0.0313 15 H6 -2.2642 0.3723 -0.7328 H 1 UNK 0.0313 16 H7 -2.3997 -1.3199 -0.8313 H 1 UNK 0.0313 17 H8 -0.4948 -1.5012 -2.2392 H 1 UNK 0.0561 18 H9 -1.0705 0.0515 -2.7319 H 1 UNK 0.0561 @BOND 1 1 2 1 2 1 8 1 3 2 3 1 4 2 6 1 5 3 4 1 6 3 7 1 7 4 5 1 8 5 6 1 9 7 8 1 10 2 9 1 11 3 10 1 12 5 11 1 13 5 12 1 14 6 13 1 15 6 14 1 16 7 15 1 17 7 16 1 18 8 17 1 19 8 18 1 @MOLECULE FDBF01982 20 21 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.7000 -2.0840 -0.0430 O.2 1 UNK -0.2672 2 C -0.1840 -0.9660 -0.0130 C.2 1 UNK 0.2583 3 N 1.1950 -0.7120 0.0020 N.am 1 UNK -0.2680 4 C1 1.6910 0.6020 -0.0030 C.2 1 UNK 0.1431 5 N1 0.9270 1.6530 -0.0140 N.2 1 UNK -0.2370 6 C2 -0.4210 1.4440 -0.0120 C.2 1 UNK 0.0351 7 C3 -1.0480 0.2580 -0.0050 C.2 1 UNK 0.0215 8 C4 3.1890 0.7720 0.0030 C.3 1 UNK -0.0076 9 C5 3.9620 -0.3240 0.0140 C.3 1 UNK -0.0540 10 C6 3.3940 -1.6410 0.0180 C.3 1 UNK -0.0447 11 C7 2.0670 -1.7950 0.0110 C.3 1 UNK 0.0146 12 C8 3.7470 2.1610 -0.0010 C.3 1 UNK -0.0362 13 H -1.0199 2.2844 -0.0163 H 1 UNK 0.0832 14 H1 -2.0778 0.1918 0.0054 H 1 UNK 0.0687 15 H2 4.9885 -0.2173 0.0197 H 1 UNK 0.0622 16 H3 4.0099 -2.4690 0.0263 H 1 UNK 0.0632 17 H4 1.6759 -2.7500 0.0123 H 1 UNK 0.0814 18 H5 2.9439 2.8680 -0.0101 H 1 UNK 0.0279 19 H6 4.3536 2.2992 -0.8715 H 1 UNK 0.0279 20 H7 4.3423 2.3087 0.8757 H 1 UNK 0.0279 @BOND 1 1 2 2 2 2 3 am 3 2 7 1 4 3 4 1 5 3 11 1 6 4 5 2 7 4 8 1 8 5 6 1 9 6 7 2 10 8 9 1 11 8 12 1 12 9 10 1 13 10 11 1 14 6 13 1 15 7 14 1 16 9 15 1 17 10 16 1 18 11 17 1 19 12 18 1 20 12 19 1 21 12 20 1 @MOLECULE FDBF01983 15 15 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.0750 0.8240 0.5260 C.ar 1 UNK -0.0196 2 C1 -0.7360 -0.4170 0.6090 C.ar 1 UNK 0.1169 3 C2 -2.0940 -0.5270 0.3110 C.ar 1 UNK -0.0196 4 C3 -2.8170 0.6010 -0.0750 C.ar 1 UNK -0.0495 5 C4 -2.1820 1.8400 -0.1640 C.ar 1 UNK -0.0025 6 C5 -0.8240 1.9500 0.1340 C.ar 1 UNK -0.0495 7 O -2.1680 4.1410 -0.6000 O.co2 1 UNK -0.5446 8 C6 -2.9360 3.0170 -0.5660 C.2 1 UNK 0.0717 9 O1 -4.1380 3.0340 -0.8520 O.co2 1 UNK -0.5446 10 O2 -0.0270 -1.5190 0.9880 O.3 1 UNK -0.5068 11 H 0.9299 0.9057 0.7463 H 1 UNK 0.0654 12 H1 -2.5639 -1.4435 0.3762 H 1 UNK 0.0654 13 H2 -3.8220 0.5193 -0.2949 H 1 UNK 0.0625 14 H3 -0.3614 2.8700 0.0662 H 1 UNK 0.0625 15 H4 -0.4522 -2.3518 1.0480 H 1 UNK 0.2921 @BOND 1 9 8 ar 2 7 8 ar 3 8 5 1 4 5 4 ar 5 5 6 ar 6 4 3 ar 7 6 1 ar 8 3 2 ar 9 1 2 ar 10 2 10 1 11 1 11 1 12 3 12 1 13 4 13 1 14 6 14 1 15 10 15 1 @MOLECULE FDBF01984 19 19 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.0750 0.8240 0.5260 C.ar 1 UNK 0.0275 2 C1 -0.7360 -0.4170 0.6090 C.ar 1 UNK -0.0408 3 C2 -2.0940 -0.5270 0.3110 C.ar 1 UNK -0.0594 4 C3 -2.8170 0.6010 -0.0750 C.ar 1 UNK -0.0528 5 C4 -2.1820 1.8400 -0.1640 C.ar 1 UNK -0.0009 6 C5 -0.8240 1.9500 0.1340 C.ar 1 UNK -0.0320 7 O -2.1680 4.1410 -0.6000 O.co2 1 UNK -0.5446 8 C6 -2.9360 3.0170 -0.5660 C.2 1 UNK 0.0717 9 O1 -4.1380 3.0340 -0.8520 O.co2 1 UNK -0.5446 10 C7 2.0920 2.0510 0.3710 C.3 1 UNK -0.0024 11 N 1.2740 0.9500 0.8190 N.pl3 1 UNK -0.3469 12 H -0.2081 -1.2566 0.8943 H 1 UNK 0.0636 13 H1 -2.5639 -1.4435 0.3762 H 1 UNK 0.0618 14 H2 -3.8220 0.5193 -0.2949 H 1 UNK 0.0624 15 H3 -0.3614 2.8700 0.0662 H 1 UNK 0.0642 16 H4 3.0928 1.9193 0.7259 H 1 UNK 0.0425 17 H5 1.6958 2.9684 0.7535 H 1 UNK 0.0425 18 H6 2.0940 2.0818 -0.6986 H 1 UNK 0.0425 19 H7 1.6982 0.2482 1.3638 H 1 UNK 0.1457 @BOND 1 9 8 ar 2 7 8 ar 3 8 5 1 4 5 4 ar 5 5 6 ar 6 4 3 ar 7 6 1 ar 8 3 2 ar 9 10 11 1 10 1 2 ar 11 1 11 1 12 2 12 1 13 3 13 1 14 4 14 1 15 6 15 1 16 10 16 1 17 10 17 1 18 10 18 1 19 11 19 1 @MOLECULE FDBF01985 25 26 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.0510 -1.8880 0.2030 C.ar 1 UNK 0.1284 2 C1 0.9100 -1.9020 -1.1730 C.ar 1 UNK -0.0193 3 C2 1.9970 -2.2750 -1.9650 C.ar 1 UNK -0.0583 4 C3 3.2060 -2.6290 -1.3670 C.ar 1 UNK -0.0615 5 C4 3.3290 -2.6100 0.0220 C.ar 1 UNK -0.0583 6 C5 2.2430 -2.2360 0.8140 C.ar 1 UNK -0.0193 7 C6 -0.0750 0.8240 0.5260 C.ar 1 UNK -0.0187 8 C7 -0.7360 -0.4170 0.6090 C.ar 1 UNK 0.1285 9 C8 -2.0940 -0.5270 0.3110 C.ar 1 UNK -0.0187 10 C9 -2.8170 0.6010 -0.0750 C.ar 1 UNK -0.0494 11 C10 -2.1820 1.8400 -0.1640 C.ar 1 UNK -0.0025 12 C11 -0.8240 1.9500 0.1340 C.ar 1 UNK -0.0494 13 O -2.1680 4.1410 -0.6000 O.co2 1 UNK -0.5446 14 C12 -2.9360 3.0170 -0.5660 C.2 1 UNK 0.0717 15 O1 -4.1380 3.0340 -0.8520 O.co2 1 UNK -0.5446 16 O2 -0.0270 -1.5190 0.9880 O.3 1 UNK -0.4560 17 H 0.0120 -1.6398 -1.6087 H 1 UNK 0.0654 18 H1 1.9060 -2.2888 -2.9929 H 1 UNK 0.0619 19 H2 4.0098 -2.9051 -1.9524 H 1 UNK 0.0618 20 H3 4.2237 -2.8727 0.4642 H 1 UNK 0.0619 21 H4 2.3275 -2.2191 1.8424 H 1 UNK 0.0654 22 H5 0.9299 0.9057 0.7463 H 1 UNK 0.0654 23 H6 -2.5639 -1.4435 0.3762 H 1 UNK 0.0654 24 H7 -3.8220 0.5193 -0.2949 H 1 UNK 0.0625 25 H8 -0.3614 2.8700 0.0662 H 1 UNK 0.0625 @BOND 1 3 4 ar 2 3 2 ar 3 4 5 ar 4 2 1 ar 5 15 14 ar 6 13 14 ar 7 14 11 1 8 11 10 ar 9 11 12 ar 10 10 9 ar 11 5 6 ar 12 12 7 ar 13 1 6 ar 14 1 16 1 15 9 8 ar 16 7 8 ar 17 8 16 1 18 2 17 1 19 3 18 1 20 4 19 1 21 5 20 1 22 6 21 1 23 7 22 1 24 9 23 1 25 10 24 1 26 12 25 1 @MOLECULE FDBF01986 22 22 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.0750 0.8240 0.5260 C.ar 1 UNK 0.0277 2 C1 -0.7360 -0.4170 0.6090 C.ar 1 UNK -0.0408 3 C2 -2.0940 -0.5270 0.3110 C.ar 1 UNK -0.0594 4 C3 -2.8170 0.6010 -0.0750 C.ar 1 UNK -0.0528 5 C4 -2.1820 1.8400 -0.1640 C.ar 1 UNK -0.0009 6 C5 -0.8240 1.9500 0.1340 C.ar 1 UNK -0.0320 7 O -2.1680 4.1410 -0.6000 O.co2 1 UNK -0.5446 8 C6 -2.9360 3.0170 -0.5660 C.2 1 UNK 0.0717 9 O1 -4.1380 3.0340 -0.8520 O.co2 1 UNK -0.5446 10 C7 3.5750 1.7010 0.4760 C.3 1 UNK -0.0496 11 C8 2.0920 2.0510 0.3710 C.3 1 UNK 0.0063 12 N 1.2740 0.9500 0.8190 N.pl3 1 UNK -0.3441 13 H -0.2081 -1.2566 0.8943 H 1 UNK 0.0636 14 H1 -2.5639 -1.4435 0.3762 H 1 UNK 0.0618 15 H2 -3.8220 0.5193 -0.2949 H 1 UNK 0.0624 16 H3 -0.3614 2.8700 0.0662 H 1 UNK 0.0642 17 H4 4.1618 2.5300 0.1393 H 1 UNK 0.0245 18 H5 3.7836 0.8459 -0.1324 H 1 UNK 0.0245 19 H6 3.8185 1.4820 1.4946 H 1 UNK 0.0245 20 H7 1.8549 2.2723 -0.6487 H 1 UNK 0.0458 21 H8 1.8947 2.9002 0.9914 H 1 UNK 0.0458 22 H9 1.6982 0.2482 1.3638 H 1 UNK 0.1461 @BOND 1 9 8 ar 2 7 8 ar 3 8 5 1 4 5 4 ar 5 5 6 ar 6 4 3 ar 7 6 1 ar 8 3 2 ar 9 11 10 1 10 11 12 1 11 1 2 ar 12 1 12 1 13 2 13 1 14 3 14 1 15 4 15 1 16 6 16 1 17 10 17 1 18 10 18 1 19 10 19 1 20 11 20 1 21 11 21 1 22 12 22 1 @MOLECULE FDBF01987 17 16 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.2000 0.5030 0.1330 C.3 1 UNK -0.0433 2 N 0.0010 -0.2360 -0.2540 N.4 1 UNK 0.2317 3 C1 -0.0050 -1.5700 0.3460 C.3 1 UNK -0.0433 4 C2 1.2020 0.4980 0.1420 C.3 1 UNK -0.0187 5 Cl 3.9110 0.6410 0.1520 Cl 1 UNK -0.1199 6 C3 2.4430 -0.2360 -0.3430 C.3 1 UNK 0.0626 7 H -1.1800 1.4751 -0.3136 H 1 UNK 0.0777 8 H1 -1.2311 0.6004 1.1981 H 1 UNK 0.0777 9 H2 -2.0677 -0.0258 -0.2023 H 1 UNK 0.0777 10 H3 0.0053 -0.3383 -1.2688 H 1 UNK 0.2028 11 H4 -0.0096 -1.4815 1.4123 H 1 UNK 0.0777 12 H5 0.8687 -2.1043 0.0362 H 1 UNK 0.0777 13 H6 -0.8785 -2.1000 0.0283 H 1 UNK 0.0777 14 H7 1.1777 1.4768 -0.2896 H 1 UNK 0.0826 15 H8 1.2324 0.5730 1.2089 H 1 UNK 0.0826 16 H9 2.4169 -0.3068 -1.4103 H 1 UNK 0.0482 17 H10 2.4598 -1.2150 0.0885 H 1 UNK 0.0482 @BOND 1 6 4 1 2 6 5 1 3 2 1 1 4 2 4 1 5 2 3 1 6 1 7 1 7 1 8 1 8 1 9 1 9 2 10 1 10 3 11 1 11 3 12 1 12 3 13 1 13 4 14 1 14 4 15 1 15 6 16 1 16 6 17 1 @MOLECULE FDBF01988 32 33 0 0 0 SMALL GASTEIGER @ATOM 1 N 6.3610 3.9870 0.8100 N.4 1 UNK 0.2375 2 C 5.8140 3.7170 -0.5320 C.3 1 UNK -0.0192 3 C1 5.3030 2.2650 -0.6760 C.3 1 UNK 0.0090 4 C2 5.5320 1.4500 0.6140 C.3 1 UNK 0.0330 5 C3 6.9970 1.5740 1.0770 C.3 1 UNK 0.0090 6 C4 7.4470 3.0510 1.1550 C.3 1 UNK -0.0192 7 C5 8.6200 3.2800 0.1800 C.3 1 UNK -0.0094 8 C6 8.1480 3.0810 -1.2760 C.3 1 UNK -0.0429 9 C7 6.9230 3.9720 -1.5730 C.3 1 UNK -0.0094 10 C8 5.3180 4.0540 1.8460 C.3 1 UNK -0.0426 11 O 2.9980 0.4810 0.3580 O.2 1 UNK -0.2795 12 C9 3.9200 -0.3140 0.2710 C.2 1 UNK 0.2002 13 N1 5.2120 0.0530 0.3840 N.am 1 UNK -0.3146 14 H 6.7751 4.9186 0.7767 H 1 UNK 0.2036 15 H1 4.9784 4.3668 -0.6885 H 1 UNK 0.0852 16 H2 5.8240 1.7922 -1.4822 H 1 UNK 0.0338 17 H3 4.2508 2.2987 -0.8675 H 1 UNK 0.0338 18 H4 4.8920 1.8394 1.3780 H 1 UNK 0.0502 19 H5 7.6254 1.0559 0.3830 H 1 UNK 0.0338 20 H6 7.0755 1.1485 2.0556 H 1 UNK 0.0338 21 H7 7.7415 3.2409 2.1660 H 1 UNK 0.0852 22 H8 8.9892 4.2772 0.2989 H 1 UNK 0.0320 23 H9 9.3961 2.5756 0.3953 H 1 UNK 0.0320 24 H10 8.9432 3.3417 -1.9428 H 1 UNK 0.0269 25 H11 7.8725 2.0563 -1.4138 H 1 UNK 0.0269 26 H12 6.5497 3.7454 -2.5498 H 1 UNK 0.0320 27 H13 7.2183 4.9993 -1.5240 H 1 UNK 0.0320 28 H14 4.8397 3.1008 1.9328 H 1 UNK 0.0778 29 H15 4.5934 4.7933 1.5753 H 1 UNK 0.0778 30 H16 5.7625 4.3167 2.7832 H 1 UNK 0.0778 31 H17 3.7012 -1.3086 0.1040 H 1 UNK 0.1251 32 H18 5.9292 -0.6176 0.3115 H 1 UNK 0.1487 @BOND 1 9 8 1 2 9 2 1 3 8 7 1 4 3 2 1 5 3 4 1 6 2 1 1 7 7 6 1 8 12 11 2 9 12 13 am 10 13 4 1 11 4 5 1 12 1 6 1 13 1 10 1 14 5 6 1 15 1 14 1 16 2 15 1 17 3 16 1 18 3 17 1 19 4 18 1 20 5 19 1 21 5 20 1 22 6 21 1 23 7 22 1 24 7 23 1 25 8 24 1 26 8 25 1 27 9 26 1 28 9 27 1 29 10 28 1 30 10 29 1 31 10 30 1 32 12 31 1 33 13 32 1 @MOLECULE FDBF01989 28 29 0 0 0 SMALL GASTEIGER @ATOM 1 N 6.3610 3.9870 0.8100 N.4 1 UNK 0.2374 2 C 5.8140 3.7170 -0.5320 C.3 1 UNK -0.0209 3 C1 5.3030 2.2650 -0.6760 C.3 1 UNK -0.0095 4 C2 5.5320 1.4500 0.6140 C.3 1 UNK -0.0429 5 C3 6.9970 1.5740 1.0770 C.3 1 UNK -0.0095 6 C4 7.4470 3.0510 1.1550 C.3 1 UNK -0.0209 7 C5 8.6200 3.2800 0.1800 C.3 1 UNK -0.0095 8 C6 8.1480 3.0810 -1.2760 C.3 1 UNK -0.0429 9 C7 6.9230 3.9720 -1.5730 C.3 1 UNK -0.0095 10 C8 5.3180 4.0540 1.8460 C.3 1 UNK -0.0426 11 H 6.7751 4.9186 0.7767 H 1 UNK 0.2036 12 H1 4.9784 4.3668 -0.6885 H 1 UNK 0.0851 13 H2 5.8240 1.7922 -1.4822 H 1 UNK 0.0320 14 H3 4.2508 2.2987 -0.8675 H 1 UNK 0.0320 15 H4 5.3082 0.4209 0.4249 H 1 UNK 0.0269 16 H5 4.8924 1.8310 1.3826 H 1 UNK 0.0269 17 H6 7.6254 1.0559 0.3830 H 1 UNK 0.0320 18 H7 7.0755 1.1485 2.0556 H 1 UNK 0.0320 19 H8 7.7415 3.2409 2.1660 H 1 UNK 0.0851 20 H9 9.4015 2.5821 0.3969 H 1 UNK 0.0320 21 H10 8.9814 4.2803 0.2967 H 1 UNK 0.0320 22 H11 7.8813 2.0552 -1.4228 H 1 UNK 0.0269 23 H12 8.9431 3.3534 -1.9382 H 1 UNK 0.0269 24 H13 7.2158 5.0004 -1.5327 H 1 UNK 0.0320 25 H14 6.5482 3.7368 -2.5472 H 1 UNK 0.0320 26 H15 4.8397 3.1008 1.9328 H 1 UNK 0.0778 27 H16 4.5934 4.7933 1.5753 H 1 UNK 0.0778 28 H17 5.7625 4.3167 2.7832 H 1 UNK 0.0778 @BOND 1 1 2 1 2 1 6 1 3 1 10 1 4 2 3 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 11 8 9 1 12 1 11 1 13 2 12 1 14 3 13 1 15 3 14 1 16 4 15 1 17 4 16 1 18 5 17 1 19 5 18 1 20 6 19 1 21 7 20 1 22 7 21 1 23 8 22 1 24 8 23 1 25 9 24 1 26 9 25 1 27 10 26 1 28 10 27 1 29 10 28 1 @MOLECULE FDBF01990 18 19 0 0 0 SMALL GASTEIGER @ATOM 1 N 4.5310 -2.7400 -0.0870 N.ar 1 UNK -0.1788 2 N1 3.8990 -3.8990 -0.2980 N.ar 1 UNK -0.2668 3 C 2.5690 -3.6950 -0.3240 C.ar 1 UNK 0.0686 4 C1 2.3400 -2.3430 -0.1190 C.ar 1 UNK 0.0197 5 C2 3.5990 -1.7690 0.0260 C.ar 1 UNK 0.0571 6 C3 1.0560 -1.7980 -0.0890 C.ar 1 UNK -0.0511 7 C4 -0.0060 -2.6890 -0.2770 C.ar 1 UNK -0.0610 8 C5 0.2180 -4.0570 -0.4840 C.ar 1 UNK -0.0597 9 C6 1.5130 -4.5880 -0.5120 C.ar 1 UNK -0.0361 10 C7 4.5480 -5.1650 -0.4700 C.3 1 UNK 0.0309 11 H 3.7890 -0.7684 0.1922 H 1 UNK 0.0854 12 H1 0.8979 -0.7897 0.0640 H 1 UNK 0.0625 13 H2 -0.9741 -2.3317 -0.2630 H 1 UNK 0.0618 14 H3 -0.5889 -4.6862 -0.6186 H 1 UNK 0.0618 15 H4 1.6794 -5.5950 -0.6649 H 1 UNK 0.0639 16 H5 5.6079 -5.0345 -0.4029 H 1 UNK 0.0473 17 H6 4.2981 -5.5664 -1.4299 H 1 UNK 0.0473 18 H7 4.2226 -5.8394 0.2943 H 1 UNK 0.0473 @BOND 1 1 2 ar 2 1 5 ar 3 2 3 ar 4 2 10 1 5 3 4 ar 6 3 9 ar 7 4 5 ar 8 4 6 ar 9 6 7 ar 10 7 8 ar 11 8 9 ar 12 5 11 1 13 6 12 1 14 7 13 1 15 8 14 1 16 9 15 1 17 10 16 1 18 10 17 1 19 10 18 1 @MOLECULE FDBF01991 16 15 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.6860 -1.6070 0.2610 C.2 1 UNK -0.0663 2 C1 0.6860 -1.6070 -0.2610 C.2 1 UNK -0.0663 3 C2 1.2470 -2.6650 -0.8860 C.2 1 UNK -0.0871 4 C3 -1.2480 -2.6650 0.8860 C.2 1 UNK -0.0871 5 C4 -2.6430 -2.7750 1.4180 C.3 1 UNK -0.0465 6 C5 2.6420 -2.7760 -1.4180 C.3 1 UNK -0.0465 7 H -1.2523 -0.7522 0.1442 H 1 UNK 0.0614 8 H1 1.2526 -0.7524 -0.1442 H 1 UNK 0.0614 9 H2 0.6439 -3.4930 -1.0113 H 1 UNK 0.0569 10 H3 -0.6456 -3.4935 1.0111 H 1 UNK 0.0569 11 H4 -3.1688 -1.8619 1.2318 H 1 UNK 0.0272 12 H5 -2.6095 -2.9588 2.4716 H 1 UNK 0.0272 13 H6 -3.1478 -3.5830 0.9309 H 1 UNK 0.0272 14 H7 3.1685 -1.8633 -1.2316 H 1 UNK 0.0272 15 H8 2.6084 -2.9595 -2.4716 H 1 UNK 0.0272 16 H9 3.1462 -3.5845 -0.9310 H 1 UNK 0.0272 @BOND 1 1 2 1 2 1 4 2 3 2 3 2 4 3 6 1 5 4 5 1 6 1 7 1 7 2 8 1 8 3 9 1 9 4 10 1 10 5 11 1 11 5 12 1 12 5 13 1 13 6 14 1 14 6 15 1 15 6 16 1 @MOLECULE FDBF01992 21 21 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.0620 -2.6040 0.3560 C.3 1 UNK -0.0307 2 O 3.2500 -0.4190 0.9030 O.3 1 UNK -0.4904 3 C1 2.9010 -1.6270 0.2400 C.3 1 UNK 0.0869 4 N 4.8800 1.6680 -0.0610 N.pl3 1 UNK -0.3551 5 C2 2.6810 0.7340 0.4270 C.ar 1 UNK 0.1410 6 C3 1.2910 0.8550 0.4280 C.ar 1 UNK -0.0181 7 C4 0.6930 2.0200 -0.0520 C.ar 1 UNK -0.0582 8 C5 1.4830 3.0630 -0.5330 C.ar 1 UNK -0.0598 9 C6 2.8730 2.9420 -0.5330 C.ar 1 UNK -0.0375 10 C7 3.4720 1.7780 -0.0530 C.ar 1 UNK 0.0668 11 H 3.8100 -3.5179 -0.1402 H 1 UNK 0.0262 12 H1 4.2600 -2.8017 1.3888 H 1 UNK 0.0262 13 H2 4.9323 -2.1793 -0.0991 H 1 UNK 0.0262 14 H3 2.0296 -2.0485 0.6959 H 1 UNK 0.0694 15 H4 2.6945 -1.4289 -0.7910 H 1 UNK 0.0694 16 H5 5.4298 2.4102 -0.4017 H 1 UNK 0.1424 17 H6 5.3117 0.8491 0.2742 H 1 UNK 0.1424 18 H7 0.7058 0.0830 0.7837 H 1 UNK 0.0655 19 H8 -0.3351 2.1100 -0.0511 H 1 UNK 0.0619 20 H9 1.0399 3.9244 -0.8890 H 1 UNK 0.0618 21 H10 3.4580 3.7143 -0.8884 H 1 UNK 0.0637 @BOND 1 8 9 ar 2 8 7 ar 3 9 10 ar 4 4 10 1 5 10 5 ar 6 7 6 ar 7 3 1 1 8 3 2 1 9 5 6 ar 10 5 2 1 11 1 11 1 12 1 12 1 13 1 13 1 14 3 14 1 15 3 15 1 16 4 16 1 17 4 17 1 18 6 18 1 19 7 19 1 20 8 20 1 21 9 21 1 @MOLECULE FDBF01993 18 17 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.1790 -4.9580 0.0100 C.3 1 UNK -0.0652 2 C1 4.0040 -5.4430 1.2160 C.3 1 UNK -0.0545 3 C2 3.8060 -6.9580 1.4090 C.3 1 UNK -0.0376 4 C3 4.3640 -7.7160 0.1900 C.3 1 UNK 0.0113 5 N 4.5970 -9.0980 0.5630 N.am 1 UNK -0.3179 6 C4 5.0760 -9.9540 -0.3600 C.2 1 UNK 0.1999 7 O 5.3260 -9.6420 -1.5140 O.2 1 UNK -0.2795 8 H 3.3207 -3.9053 -0.1189 H 1 UNK 0.0230 9 H1 2.1425 -5.1599 0.1825 H 1 UNK 0.0230 10 H2 3.5005 -5.4717 -0.8718 H 1 UNK 0.0230 11 H3 3.6820 -4.9278 2.0968 H 1 UNK 0.0263 12 H4 5.0399 -5.2421 1.0388 H 1 UNK 0.0263 13 H5 4.3226 -7.2743 2.2910 H 1 UNK 0.0280 14 H6 2.7616 -7.1682 1.5082 H 1 UNK 0.0280 15 H7 3.6578 -7.6747 -0.6128 H 1 UNK 0.0462 16 H8 5.2815 -7.2665 -0.1278 H 1 UNK 0.0462 17 H9 4.4076 -9.4063 1.4786 H 1 UNK 0.1484 18 H10 5.2417 -10.9319 -0.0751 H 1 UNK 0.1251 @BOND 1 7 6 2 2 6 5 am 3 1 2 1 4 4 5 1 5 4 3 1 6 2 3 1 7 1 8 1 8 1 9 1 9 1 10 1 10 2 11 1 11 2 12 1 12 3 13 1 13 3 14 1 14 4 15 1 15 4 16 1 16 5 17 1 17 6 18 1 @MOLECULE FDBF01994 21 20 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.1790 -4.9580 0.0100 C.3 1 UNK -0.0652 2 C1 4.0040 -5.4430 1.2160 C.3 1 UNK -0.0545 3 C2 3.8060 -6.9580 1.4090 C.3 1 UNK -0.0376 4 C3 4.3640 -7.7160 0.1900 C.3 1 UNK 0.0116 5 N 4.5970 -9.0980 0.5630 N.am 1 UNK -0.3155 6 C4 5.0760 -9.9540 -0.3600 C.2 1 UNK 0.2099 7 O 5.3260 -9.6420 -1.5140 O.2 1 UNK -0.2761 8 C5 5.2970 -11.3630 0.1200 C.3 1 UNK 0.0121 9 H 3.3207 -3.9053 -0.1189 H 1 UNK 0.0230 10 H1 2.1425 -5.1599 0.1825 H 1 UNK 0.0230 11 H2 3.5005 -5.4717 -0.8718 H 1 UNK 0.0230 12 H3 3.6820 -4.9278 2.0968 H 1 UNK 0.0263 13 H4 5.0399 -5.2421 1.0388 H 1 UNK 0.0263 14 H5 4.3226 -7.2743 2.2910 H 1 UNK 0.0280 15 H6 2.7616 -7.1682 1.5082 H 1 UNK 0.0280 16 H7 3.6578 -7.6747 -0.6128 H 1 UNK 0.0462 17 H8 5.2815 -7.2665 -0.1278 H 1 UNK 0.0462 18 H9 4.4076 -9.4063 1.4786 H 1 UNK 0.1487 19 H10 5.6762 -11.9584 -0.6841 H 1 UNK 0.0322 20 H11 4.3695 -11.7733 0.4610 H 1 UNK 0.0322 21 H12 6.0025 -11.3592 0.9245 H 1 UNK 0.0322 @BOND 1 7 6 2 2 6 8 1 3 6 5 am 4 1 2 1 5 4 5 1 6 4 3 1 7 2 3 1 8 1 9 1 9 1 10 1 10 1 11 1 11 2 12 1 12 2 13 1 13 3 14 1 14 3 15 1 15 4 16 1 16 4 17 1 17 5 18 1 18 8 19 1 19 8 20 1 20 8 21 1 @MOLECULE FDBF01995 24 24 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.6010 2.8850 0.5780 O.3 1 UNK -0.4677 2 C -1.0350 1.6880 1.0660 C.2 1 UNK 0.3103 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 0.0817 5 N 2.1040 0.3450 -0.4670 N.4 1 UNK 0.2270 6 C2 1.5430 -0.1180 0.8090 C.3 1 UNK -0.0329 7 C3 0.0720 -0.5180 0.6550 C.3 1 UNK 0.0005 8 C4 -0.7750 0.6070 0.0530 C.3 1 UNK 0.0660 9 C5 -0.1090 1.1780 -1.2020 C.3 1 UNK 0.0005 10 C6 1.3690 1.5110 -0.9740 C.3 1 UNK -0.0329 11 H -0.4168 4.8913 0.9685 H 1 UNK 0.0661 12 H1 -0.2590 3.8453 2.3592 H 1 UNK 0.0661 13 H2 -1.8318 4.1273 1.6521 H 1 UNK 0.0661 14 H3 3.0813 0.6016 -0.3279 H 1 UNK 0.2013 15 H4 2.0257 -0.4096 -1.1488 H 1 UNK 0.2013 16 H5 1.6169 0.6700 1.5291 H 1 UNK 0.0814 17 H6 2.0955 -0.9760 1.1305 H 1 UNK 0.0814 18 H7 0.0130 -1.3736 0.0151 H 1 UNK 0.0325 19 H8 -0.3132 -0.7326 1.6299 H 1 UNK 0.0325 20 H9 -1.7194 0.1934 -0.2331 H 1 UNK 0.0417 21 H10 -0.1820 0.4568 -1.9890 H 1 UNK 0.0325 22 H11 -0.6142 2.0861 -1.4569 H 1 UNK 0.0325 23 H12 1.4418 2.3062 -0.2617 H 1 UNK 0.0814 24 H13 1.7990 1.8020 -1.9096 H 1 UNK 0.0814 @BOND 1 9 10 1 2 9 8 1 3 10 5 1 4 5 6 1 5 8 7 1 6 8 2 1 7 1 2 1 8 1 4 1 9 7 6 1 10 2 3 2 11 4 11 1 12 4 12 1 13 4 13 1 14 5 14 1 15 5 15 1 16 6 16 1 17 6 17 1 18 7 18 1 19 7 19 1 20 8 20 1 21 9 21 1 22 9 22 1 23 10 23 1 24 10 24 1 @MOLECULE FDBF01996 27 27 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.5240 0.6620 -0.3160 C.3 1 UNK -0.0431 2 O -0.6010 2.8850 0.5780 O.3 1 UNK -0.4677 3 C1 -1.0350 1.6880 1.0660 C.2 1 UNK 0.3103 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 0.0817 6 N 2.1040 0.3450 -0.4670 N.4 1 UNK 0.2331 7 C3 1.5430 -0.1180 0.8090 C.3 1 UNK -0.0314 8 C4 0.0720 -0.5180 0.6550 C.3 1 UNK 0.0006 9 C5 -0.7750 0.6070 0.0530 C.3 1 UNK 0.0660 10 C6 -0.1090 1.1780 -1.2020 C.3 1 UNK 0.0006 11 C7 1.3690 1.5110 -0.9740 C.3 1 UNK -0.0314 12 H 3.9163 0.9972 -1.2534 H 1 UNK 0.0777 13 H1 4.0531 -0.2128 -0.0002 H 1 UNK 0.0777 14 H2 3.6413 1.4335 0.4161 H 1 UNK 0.0777 15 H3 -0.4168 4.8913 0.9685 H 1 UNK 0.0661 16 H4 -0.2590 3.8453 2.3592 H 1 UNK 0.0661 17 H5 -1.8318 4.1273 1.6521 H 1 UNK 0.0661 18 H6 2.0082 -0.4093 -1.1469 H 1 UNK 0.2030 19 H7 1.6169 0.6700 1.5291 H 1 UNK 0.0814 20 H8 2.0955 -0.9760 1.1305 H 1 UNK 0.0814 21 H9 0.0130 -1.3736 0.0151 H 1 UNK 0.0325 22 H10 -0.3132 -0.7326 1.6299 H 1 UNK 0.0325 23 H11 -1.7194 0.1934 -0.2331 H 1 UNK 0.0417 24 H12 -0.1820 0.4568 -1.9890 H 1 UNK 0.0325 25 H13 -0.6142 2.0861 -1.4569 H 1 UNK 0.0325 26 H14 1.4418 2.3062 -0.2617 H 1 UNK 0.0814 27 H15 1.7990 1.8020 -1.9096 H 1 UNK 0.0814 @BOND 1 10 11 1 2 10 9 1 3 11 6 1 4 6 1 1 5 6 7 1 6 9 8 1 7 9 3 1 8 2 3 1 9 2 5 1 10 8 7 1 11 3 4 2 12 1 12 1 13 1 13 1 14 1 14 1 15 5 15 1 16 5 16 1 17 5 17 1 18 6 18 1 19 7 19 1 20 7 20 1 21 8 21 1 22 8 22 1 23 9 23 1 24 10 24 1 25 10 25 1 26 11 26 1 27 11 27 1 @MOLECULE FDBF01997 30 30 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.5240 0.6620 -0.3160 C.3 1 UNK -0.0348 2 C1 4.3560 -0.6170 -0.3170 C.3 1 UNK -0.0245 3 O -0.6010 2.8850 0.5780 O.3 1 UNK -0.4677 4 C2 -1.0350 1.6880 1.0660 C.2 1 UNK 0.3103 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 0.0817 7 N 2.1040 0.3450 -0.4670 N.4 1 UNK 0.2351 8 C4 1.5430 -0.1180 0.8090 C.3 1 UNK -0.0311 9 C5 0.0720 -0.5180 0.6550 C.3 1 UNK 0.0006 10 C6 -0.7750 0.6070 0.0530 C.3 1 UNK 0.0660 11 C7 -0.1090 1.1780 -1.2020 C.3 1 UNK 0.0006 12 C8 1.3690 1.5110 -0.9740 C.3 1 UNK -0.0311 13 H 3.6736 1.1795 0.6085 H 1 UNK 0.0812 14 H1 3.8318 1.2777 -1.1352 H 1 UNK 0.0812 15 H2 4.0546 -1.2392 0.4996 H 1 UNK 0.0281 16 H3 5.3916 -0.3689 -0.2130 H 1 UNK 0.0281 17 H4 4.2052 -1.1398 -1.2383 H 1 UNK 0.0281 18 H5 -0.4168 4.8913 0.9685 H 1 UNK 0.0661 19 H6 -0.2590 3.8453 2.3592 H 1 UNK 0.0661 20 H7 -1.8318 4.1273 1.6521 H 1 UNK 0.0661 21 H8 2.0082 -0.4093 -1.1469 H 1 UNK 0.2033 22 H9 1.6169 0.6700 1.5291 H 1 UNK 0.0815 23 H10 2.0955 -0.9760 1.1305 H 1 UNK 0.0815 24 H11 0.0130 -1.3736 0.0151 H 1 UNK 0.0325 25 H12 -0.3132 -0.7326 1.6299 H 1 UNK 0.0325 26 H13 -1.7194 0.1934 -0.2331 H 1 UNK 0.0417 27 H14 -0.1820 0.4568 -1.9890 H 1 UNK 0.0325 28 H15 -0.6142 2.0861 -1.4569 H 1 UNK 0.0325 29 H16 1.4418 2.3062 -0.2617 H 1 UNK 0.0815 30 H17 1.7990 1.8020 -1.9096 H 1 UNK 0.0815 @BOND 1 11 12 1 2 11 10 1 3 12 7 1 4 7 1 1 5 7 8 1 6 2 1 1 7 10 9 1 8 10 4 1 9 3 4 1 10 3 6 1 11 9 8 1 12 4 5 2 13 1 13 1 14 1 14 1 15 2 15 1 16 2 16 1 17 2 17 1 18 6 18 1 19 6 19 1 20 6 20 1 21 7 21 1 22 8 22 1 23 8 23 1 24 9 24 1 25 9 25 1 26 10 26 1 27 11 27 1 28 11 28 1 29 12 29 1 30 12 30 1 @MOLECULE FDBF01998 21 21 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.9310 -0.1960 -1.3990 C.3 1 UNK -0.0574 2 N -3.6670 -0.3490 1.0660 N.4 1 UNK 0.2333 3 C1 -2.2630 -0.5860 0.7290 C.3 1 UNK -0.0293 4 C2 -2.1210 0.2260 -0.5540 C.3 1 UNK 0.0012 5 C3 -3.4670 0.0410 -1.2580 C.3 1 UNK -0.0051 6 C4 -4.4010 -0.5250 -0.1900 C.3 1 UNK -0.0317 7 C5 -4.1450 -1.2340 2.1180 C.3 1 UNK -0.0431 8 H -0.8872 0.4088 -2.2806 H 1 UNK 0.0234 9 H1 -1.0373 -1.2239 -1.6766 H 1 UNK 0.0234 10 H2 -0.0305 -0.0701 -0.8350 H 1 UNK 0.0234 11 H3 -3.8038 0.5863 1.4492 H 1 UNK 0.2031 12 H4 -1.6100 -0.2242 1.4955 H 1 UNK 0.0817 13 H5 -2.0067 -1.6195 0.6235 H 1 UNK 0.0817 14 H6 -1.9112 1.2572 -0.3603 H 1 UNK 0.0352 15 H7 -3.3725 -0.6433 -2.0751 H 1 UNK 0.0321 16 H8 -3.8350 0.9590 -1.6664 H 1 UNK 0.0321 17 H9 -4.5993 -1.5608 -0.3708 H 1 UNK 0.0814 18 H10 -5.3522 -0.0351 -0.1787 H 1 UNK 0.0814 19 H11 -4.0400 -2.2513 1.8034 H 1 UNK 0.0777 20 H12 -5.1757 -1.0269 2.3174 H 1 UNK 0.0777 21 H13 -3.5707 -1.0744 3.0066 H 1 UNK 0.0777 @BOND 1 1 4 1 2 5 4 1 3 5 6 1 4 4 3 1 5 6 2 1 6 3 2 1 7 2 7 1 8 1 8 1 9 1 9 1 10 1 10 1 11 2 11 1 12 3 12 1 13 3 13 1 14 4 14 1 15 5 15 1 16 5 16 1 17 6 17 1 18 6 18 1 19 7 19 1 20 7 20 1 21 7 21 1 @MOLECULE FDBF01999 13 13 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 0.0628 3 C1 1.2720 -0.1210 -0.6110 C.ar 1 UNK -0.0417 4 C2 0.5470 -1.1990 -1.0910 C.ar 1 UNK -0.0568 5 C3 -0.8460 -1.1270 -1.1160 C.ar 1 UNK -0.0186 6 C4 -1.4920 0.0220 -0.6600 C.ar 1 UNK 0.1365 7 C5 -0.7460 1.0990 -0.1800 C.ar 1 UNK 0.1005 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 -0.5053 10 H 2.3025 -0.1745 -0.5930 H 1 UNK 0.0633 11 H1 1.0318 -2.0460 -1.4264 H 1 UNK 0.0619 12 H2 -1.3980 -1.9232 -1.4716 H 1 UNK 0.0654 13 H3 -3.3342 -0.6779 -1.0248 H 1 UNK 0.2922 @BOND 1 5 4 ar 2 5 6 ar 3 4 3 ar 4 9 6 1 5 6 7 ar 6 3 2 ar 7 7 2 ar 8 7 8 1 9 2 1 1 10 3 10 1 11 4 11 1 12 5 12 1 13 9 13 1 @MOLECULE FDBF02000 14 13 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.3820 0.1050 -1.5940 O.2 1 UNK -0.2961 2 C 2.7460 -0.2550 -0.6080 C.2 1 UNK 0.1457 3 C1 3.4370 -0.8490 0.5780 C.2 1 UNK -0.0155 4 C2 2.7190 -1.2590 1.6340 C.2 1 UNK -0.0925 5 C3 4.9420 -0.8590 0.5660 C.3 1 UNK -0.0281 6 C4 5.5250 0.4500 1.0800 C.3 1 UNK -0.0612 7 H 1.7198 -0.1463 -0.5971 H 1 UNK 0.1078 8 H1 1.6879 -1.2346 1.5978 H 1 UNK 0.0538 9 H2 3.1976 -1.5989 2.4828 H 1 UNK 0.0538 10 H3 5.2784 -1.0166 -0.4374 H 1 UNK 0.0311 11 H4 5.2725 -1.6446 1.2129 H 1 UNK 0.0311 12 H5 5.2085 1.2537 0.4485 H 1 UNK 0.0233 13 H6 6.5934 0.3913 1.0741 H 1 UNK 0.0233 14 H7 5.1829 0.6250 2.0786 H 1 UNK 0.0233 @BOND 1 1 2 2 2 2 3 1 3 5 3 1 4 5 6 1 5 3 4 2 6 2 7 1 7 4 8 1 8 4 9 1 9 5 10 1 10 5 11 1 11 6 12 1 12 6 13 1 13 6 14 1 @MOLECULE FDBF02001 18 18 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 0.0628 3 C1 1.2720 -0.1210 -0.6110 C.ar 1 UNK -0.0417 4 C2 0.5470 -1.1990 -1.0910 C.ar 1 UNK -0.0568 5 C3 -0.8460 -1.1270 -1.1160 C.ar 1 UNK -0.0184 6 C4 -1.4920 0.0220 -0.6600 C.ar 1 UNK 0.1407 7 C5 -0.7460 1.0990 -0.1800 C.ar 1 UNK 0.1008 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 -0.4847 10 C6 -3.5490 -0.9350 0.0530 C.3 1 UNK 0.1287 11 O1 -5.5590 -1.3470 1.1930 O.co2 1 UNK -0.5463 12 C7 -4.8780 -0.3970 0.5030 C.2 1 UNK 0.0789 13 O2 -5.3040 0.7280 0.2890 O.co2 1 UNK -0.5463 14 H 2.3025 -0.1745 -0.5930 H 1 UNK 0.0633 15 H1 1.0318 -2.0460 -1.4264 H 1 UNK 0.0619 16 H2 -1.3980 -1.9232 -1.4716 H 1 UNK 0.0654 17 H3 -2.9665 -1.2043 0.9092 H 1 UNK 0.0760 18 H4 -3.7066 -1.7966 -0.5616 H 1 UNK 0.0760 @BOND 1 5 4 ar 2 5 6 ar 3 4 3 ar 4 9 6 1 5 9 10 1 6 6 7 ar 7 3 2 ar 8 7 2 ar 9 7 8 1 10 2 1 1 11 10 12 1 12 13 12 ar 13 12 11 ar 14 3 14 1 15 4 15 1 16 5 16 1 17 10 17 1 18 10 18 1 @MOLECULE FDBF02002 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.3820 0.1050 -1.5940 O.2 1 UNK -0.2963 2 C 2.7460 -0.2550 -0.6080 C.2 1 UNK 0.1425 3 C1 3.4370 -0.8490 0.5780 C.2 1 UNK -0.0295 4 C2 2.7190 -1.2590 1.6340 C.2 1 UNK -0.0957 5 H 1.7198 -0.1463 -0.5971 H 1 UNK 0.1075 6 H1 4.4647 -0.9432 0.5838 H 1 UNK 0.0644 7 H2 1.6914 -1.1644 1.6274 H 1 UNK 0.0536 8 H3 3.1942 -1.6691 2.4532 H 1 UNK 0.0536 @BOND 1 1 2 2 2 2 3 1 3 3 4 2 4 2 5 1 5 3 6 1 6 4 7 1 7 4 8 1 @MOLECULE FDBF02003 31 33 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.8250 1.0490 1.3010 O.2 1 UNK -0.2917 2 C 0.4290 -0.0310 0.8700 C.2 1 UNK 0.1682 3 C1 1.3780 -1.2330 0.7490 C.3 1 UNK 0.0197 4 C2 0.6250 -2.5790 0.8380 C.3 1 UNK -0.0381 5 C3 -0.5500 -2.6920 -0.1450 C.3 1 UNK -0.0110 6 C4 -1.3560 -1.4470 -0.0670 C.3 1 UNK 0.0300 7 N -2.6610 -1.3400 -0.4520 N.4 1 UNK -0.3462 8 C5 -3.1040 -0.0510 -0.2410 C.3 1 UNK 0.0497 9 C6 -2.0340 0.6770 0.2930 C.3 1 UNK 0.0106 10 C7 -0.9320 -0.2200 0.3940 C.3 1 UNK 0.0461 11 C8 -2.2360 2.0390 0.5990 C.3 1 UNK -0.0519 12 C9 -3.4880 2.6190 0.3630 C.3 1 UNK -0.0611 13 C10 -4.5320 1.8680 -0.1690 C.3 1 UNK -0.0598 14 C11 -4.3600 0.5170 -0.4810 C.3 1 UNK -0.0376 15 C12 -3.4680 -2.4130 -0.9960 C.3 1 UNK 0.0121 16 C13 2.1880 -1.1070 -0.5390 C.3 1 UNK -0.0553 17 H 2.0527 -1.2256 1.5794 H 1 UNK 0.0378 18 H1 1.3170 -3.3682 0.6303 H 1 UNK 0.0276 19 H2 0.2164 -2.6455 1.8247 H 1 UNK 0.0276 20 H3 -0.1766 -2.8177 -1.1398 H 1 UNK 0.0328 21 H4 -1.1570 -3.5363 0.1072 H 1 UNK 0.0328 22 H5 -1.4672 2.6032 0.9936 H 1 UNK 0.0624 23 H6 -3.6386 3.6153 0.5861 H 1 UNK 0.0618 24 H7 -5.4468 2.3157 -0.3355 H 1 UNK 0.0618 25 H8 -5.1326 -0.0425 -0.8748 H 1 UNK 0.0638 26 H9 -4.4507 -2.0473 -1.2093 H 1 UNK 0.0456 27 H10 -3.5305 -3.2088 -0.2835 H 1 UNK 0.0456 28 H11 -3.0189 -2.7755 -1.8970 H 1 UNK 0.0456 29 H12 1.5253 -1.1130 -1.3791 H 1 UNK 0.0237 30 H13 2.8676 -1.9300 -0.6149 H 1 UNK 0.0237 31 H14 2.7387 -0.1897 -0.5257 H 1 UNK 0.0237 @BOND 1 15 7 1 2 16 3 1 3 14 8 1 4 14 13 1 5 7 8 1 6 7 6 1 7 8 9 1 8 13 12 1 9 5 6 1 10 5 4 1 11 6 10 1 12 9 10 1 13 9 11 1 14 12 11 1 15 10 2 1 16 3 4 1 17 3 2 1 18 2 1 2 19 3 17 1 20 4 18 1 21 4 19 1 22 5 20 1 23 5 21 1 24 11 22 1 25 12 23 1 26 13 24 1 27 14 25 1 28 15 26 1 29 15 27 1 30 15 28 1 31 16 29 1 32 16 30 1 33 16 31 1 @MOLECULE FDBF02004 28 30 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.8250 1.0490 1.3010 O.2 1 UNK -0.2920 2 C 0.4290 -0.0310 0.8700 C.2 1 UNK 0.1655 3 C1 1.3780 -1.2330 0.7490 C.3 1 UNK 0.0109 4 C2 0.6250 -2.5790 0.8380 C.3 1 UNK -0.0407 5 C3 -0.5500 -2.6920 -0.1450 C.3 1 UNK -0.0112 6 C4 -1.3560 -1.4470 -0.0670 C.3 1 UNK 0.0300 7 N -2.6610 -1.3400 -0.4520 N.4 1 UNK -0.3462 8 C5 -3.1040 -0.0510 -0.2410 C.3 1 UNK 0.0497 9 C6 -2.0340 0.6770 0.2930 C.3 1 UNK 0.0106 10 C7 -0.9320 -0.2200 0.3940 C.3 1 UNK 0.0458 11 C8 -2.2360 2.0390 0.5990 C.3 1 UNK -0.0519 12 C9 -3.4880 2.6190 0.3630 C.3 1 UNK -0.0611 13 C10 -4.5320 1.8680 -0.1690 C.3 1 UNK -0.0598 14 C11 -4.3600 0.5170 -0.4810 C.3 1 UNK -0.0376 15 C12 -3.4680 -2.4130 -0.9960 C.3 1 UNK 0.0121 16 H 2.0964 -1.1865 1.5406 H 1 UNK 0.0345 17 H1 1.8522 -1.1834 -0.2089 H 1 UNK 0.0345 18 H2 0.2460 -2.6895 1.8325 H 1 UNK 0.0273 19 H3 1.3240 -3.3474 0.5814 H 1 UNK 0.0273 20 H4 -1.1588 -3.5322 0.1163 H 1 UNK 0.0328 21 H5 -0.1815 -2.8265 -1.1405 H 1 UNK 0.0328 22 H6 -1.4672 2.6032 0.9936 H 1 UNK 0.0624 23 H7 -3.6386 3.6153 0.5861 H 1 UNK 0.0618 24 H8 -5.4468 2.3157 -0.3355 H 1 UNK 0.0618 25 H9 -5.1326 -0.0425 -0.8748 H 1 UNK 0.0638 26 H10 -2.8814 -3.3060 -1.0546 H 1 UNK 0.0456 27 H11 -3.8065 -2.1438 -1.9747 H 1 UNK 0.0456 28 H12 -4.3122 -2.5818 -0.3606 H 1 UNK 0.0456 @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 1 8 6 10 1 9 7 8 1 10 7 15 1 11 8 9 1 12 8 14 1 13 9 10 1 14 9 11 1 15 11 12 1 16 12 13 1 17 13 14 1 18 3 16 1 19 3 17 1 20 4 18 1 21 4 19 1 22 5 20 1 23 5 21 1 24 11 22 1 25 12 23 1 26 13 24 1 27 14 25 1 28 15 26 1 29 15 27 1 30 15 28 1 @MOLECULE FDBF02005 21 20 0 0 0 SMALL GASTEIGER @ATOM 1 O 4.0700 2.5760 -0.5250 O.2 1 UNK -0.2758 2 C 3.6750 2.0220 0.4970 C.2 1 UNK 0.2130 3 N 4.4730 1.3060 1.3780 N.am 1 UNK -0.3156 4 C1 -0.1740 2.7110 0.4270 C.3 1 UNK -0.0648 5 C2 2.2190 2.0210 0.9350 C.3 1 UNK 0.0237 6 C3 5.8940 1.1270 1.1900 C.3 1 UNK 0.0088 7 C4 6.6710 2.3490 1.6340 C.3 1 UNK -0.0495 8 C5 1.2940 2.7970 -0.0020 C.3 1 UNK -0.0476 9 H 4.0503 0.9005 2.1693 H 1 UNK 0.1487 10 H1 -0.7789 3.2679 -0.2577 H 1 UNK 0.0230 11 H2 -0.2825 3.1175 1.4108 H 1 UNK 0.0230 12 H3 -0.4861 1.6875 0.4275 H 1 UNK 0.0230 13 H4 1.8806 1.0069 0.9799 H 1 UNK 0.0358 14 H5 2.1790 2.5078 1.8870 H 1 UNK 0.0358 15 H6 6.0879 0.9497 0.1528 H 1 UNK 0.0459 16 H7 6.2090 0.2947 1.7841 H 1 UNK 0.0459 17 H8 6.3702 3.1942 1.0509 H 1 UNK 0.0245 18 H9 7.7178 2.1753 1.4967 H 1 UNK 0.0245 19 H10 6.4739 2.5407 2.6681 H 1 UNK 0.0245 20 H11 1.5916 3.8248 -0.0058 H 1 UNK 0.0267 21 H12 1.3761 2.3626 -0.9764 H 1 UNK 0.0267 @BOND 1 1 2 2 2 8 4 1 3 8 5 1 4 2 5 1 5 2 3 am 6 6 3 1 7 6 7 1 8 3 9 1 9 4 10 1 10 4 11 1 11 4 12 1 12 5 13 1 13 5 14 1 14 6 15 1 15 6 16 1 16 7 17 1 17 7 18 1 18 7 19 1 19 8 20 1 20 8 21 1 @MOLECULE FDBF02006 23 23 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.2390 0.6910 0.3490 C.3 1 UNK -0.0431 2 N -2.5160 -0.0170 0.4310 N.4 1 UNK 0.2335 3 C1 -3.5690 0.7400 -0.2600 C.3 1 UNK -0.0241 4 C2 -4.9020 -0.0160 -0.2290 C.3 1 UNK 0.0388 5 C3 -5.3170 -0.3460 1.2040 C.3 1 UNK -0.0354 6 C4 -4.1830 -1.0560 1.9350 C.3 1 UNK -0.0118 7 C5 -2.8760 -0.2680 1.8330 C.3 1 UNK -0.0321 8 O -6.8860 0.0270 -1.4840 O.co2 1 UNK -0.5493 9 C6 -5.9600 0.8150 -0.8870 C.2 1 UNK 0.0499 10 O1 -5.9920 2.0370 -0.8890 O.co2 1 UNK -0.5493 11 H -0.9930 0.8651 -0.6777 H 1 UNK 0.0777 12 H1 -0.4728 0.0985 0.8038 H 1 UNK 0.0777 13 H2 -1.3168 1.6274 0.8608 H 1 UNK 0.0777 14 H3 -2.4197 -0.9191 -0.0351 H 1 UNK 0.2031 15 H4 -3.6928 1.6869 0.2227 H 1 UNK 0.0821 16 H5 -3.2776 0.8738 -1.2808 H 1 UNK 0.0821 17 H6 -4.7819 -0.9378 -0.7588 H 1 UNK 0.0413 18 H7 -6.1770 -0.9824 1.1844 H 1 UNK 0.0275 19 H8 -5.5452 0.5644 1.7179 H 1 UNK 0.0275 20 H9 -4.0411 -2.0239 1.5015 H 1 UNK 0.0317 21 H10 -4.4474 -1.1389 2.9685 H 1 UNK 0.0317 22 H11 -2.9929 0.6688 2.3366 H 1 UNK 0.0814 23 H12 -2.0963 -0.8444 2.2854 H 1 UNK 0.0814 @BOND 1 8 9 ar 2 10 9 ar 3 9 4 1 4 3 4 1 5 3 2 1 6 4 5 1 7 1 2 1 8 2 7 1 9 5 6 1 10 7 6 1 11 1 11 1 12 1 12 1 13 1 13 1 14 2 14 1 15 3 15 1 16 3 16 1 17 4 17 1 18 5 18 1 19 5 19 1 20 6 20 1 21 6 21 1 22 7 22 1 23 7 23 1 @MOLECULE FDBF02007 26 26 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.1240 -0.1570 0.9590 C.3 1 UNK -0.0245 2 C1 -1.2390 0.6910 0.3490 C.3 1 UNK -0.0348 3 N -2.5160 -0.0170 0.4310 N.4 1 UNK 0.2355 4 C2 -3.5690 0.7400 -0.2600 C.3 1 UNK -0.0238 5 C3 -4.9020 -0.0160 -0.2290 C.3 1 UNK 0.0388 6 C4 -5.3170 -0.3460 1.2040 C.3 1 UNK -0.0354 7 C5 -4.1830 -1.0560 1.9350 C.3 1 UNK -0.0117 8 C6 -2.8760 -0.2680 1.8330 C.3 1 UNK -0.0319 9 O -6.8860 0.0270 -1.4840 O.co2 1 UNK -0.5493 10 C7 -5.9600 0.8150 -0.8870 C.2 1 UNK 0.0499 11 O1 -5.9920 2.0370 -0.8890 O.co2 1 UNK -0.5493 12 H 0.8036 0.3722 0.8925 H 1 UNK 0.0281 13 H1 -0.0464 -1.0813 0.4255 H 1 UNK 0.0281 14 H2 -0.3484 -0.3558 1.9862 H 1 UNK 0.0281 15 H3 -1.3125 1.6151 0.8833 H 1 UNK 0.0812 16 H4 -1.0105 0.8800 -0.6791 H 1 UNK 0.0812 17 H5 -2.4197 -0.9191 -0.0351 H 1 UNK 0.2033 18 H6 -3.6928 1.6869 0.2227 H 1 UNK 0.0821 19 H7 -3.2776 0.8738 -1.2808 H 1 UNK 0.0821 20 H8 -4.7819 -0.9378 -0.7588 H 1 UNK 0.0413 21 H9 -6.1770 -0.9824 1.1844 H 1 UNK 0.0275 22 H10 -5.5452 0.5644 1.7179 H 1 UNK 0.0275 23 H11 -4.0411 -2.0239 1.5015 H 1 UNK 0.0317 24 H12 -4.4474 -1.1389 2.9685 H 1 UNK 0.0317 25 H13 -2.9929 0.6688 2.3366 H 1 UNK 0.0814 26 H14 -2.0963 -0.8444 2.2854 H 1 UNK 0.0814 @BOND 1 9 10 ar 2 11 10 ar 3 10 5 1 4 4 5 1 5 4 3 1 6 5 6 1 7 2 3 1 8 2 1 1 9 3 8 1 10 6 7 1 11 8 7 1 12 1 12 1 13 1 13 1 14 1 14 1 15 2 15 1 16 2 16 1 17 3 17 1 18 4 18 1 19 4 19 1 20 5 20 1 21 6 21 1 22 6 22 1 23 7 23 1 24 7 24 1 25 8 25 1 26 8 26 1 @MOLECULE FDBF02008 20 20 0 0 0 SMALL GASTEIGER @ATOM 1 N -2.5160 -0.0170 0.4310 N.4 1 UNK 0.2274 2 C -3.5690 0.7400 -0.2600 C.3 1 UNK -0.0256 3 C1 -4.9020 -0.0160 -0.2290 C.3 1 UNK 0.0387 4 C2 -5.3170 -0.3460 1.2040 C.3 1 UNK -0.0354 5 C3 -4.1830 -1.0560 1.9350 C.3 1 UNK -0.0118 6 C4 -2.8760 -0.2680 1.8330 C.3 1 UNK -0.0336 7 O -6.8860 0.0270 -1.4840 O.co2 1 UNK -0.5493 8 C5 -5.9600 0.8150 -0.8870 C.2 1 UNK 0.0499 9 O1 -5.9920 2.0370 -0.8890 O.co2 1 UNK -0.5493 10 H -1.6477 0.5173 0.4009 H 1 UNK 0.2014 11 H1 -2.4019 -0.9149 -0.0392 H 1 UNK 0.2014 12 H2 -3.2780 0.8940 -1.2781 H 1 UNK 0.0820 13 H3 -3.6978 1.6773 0.2398 H 1 UNK 0.0820 14 H4 -4.7819 -0.9378 -0.7588 H 1 UNK 0.0413 15 H5 -6.1770 -0.9824 1.1844 H 1 UNK 0.0275 16 H6 -5.5452 0.5644 1.7179 H 1 UNK 0.0275 17 H7 -4.0411 -2.0239 1.5015 H 1 UNK 0.0317 18 H8 -4.4474 -1.1389 2.9685 H 1 UNK 0.0317 19 H9 -2.9929 0.6688 2.3366 H 1 UNK 0.0814 20 H10 -2.0963 -0.8444 2.2854 H 1 UNK 0.0814 @BOND 1 1 2 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 7 8 ar 9 8 9 ar 10 1 10 1 11 1 11 1 12 2 12 1 13 2 13 1 14 3 14 1 15 4 15 1 16 4 16 1 17 5 17 1 18 5 18 1 19 6 19 1 20 6 20 1 @MOLECULE FDBF02009 38 40 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.6920 -0.1550 0.4070 O.3 1 UNK -0.4575 2 C -1.6460 -1.1060 0.2090 C.2 1 UNK 0.3395 3 O1 -1.4550 -2.3100 0.1410 O.2 1 UNK -0.2450 4 N 3.2000 -0.3460 -0.8100 N.4 1 UNK 0.2376 5 C1 3.0910 0.1240 0.5870 C.3 1 UNK -0.0173 6 C2 1.6150 0.5330 0.8250 C.3 1 UNK 0.0277 7 C3 0.6420 -0.6280 0.5430 C.3 1 UNK 0.1136 8 C4 1.0560 -1.4500 -0.6880 C.3 1 UNK 0.0277 9 C5 2.5790 -1.6810 -0.7570 C.3 1 UNK -0.0173 10 C6 3.1260 -2.3020 0.5330 C.3 1 UNK -0.0045 11 C7 3.4740 -1.1040 1.4220 C.3 1 UNK -0.0045 12 C8 4.5780 -0.3770 -1.2940 C.3 1 UNK -0.0426 13 C9 -2.9890 -0.4860 0.0820 C.ar 1 UNK 0.0590 14 C10 -3.9400 -1.1080 -0.7010 C.ar 1 UNK -0.0478 15 C11 -5.2010 -0.5250 -0.8210 C.ar 1 UNK -0.0610 16 C12 -5.4850 0.6660 -0.1540 C.ar 1 UNK -0.0617 17 C13 -4.5070 1.2760 0.6330 C.ar 1 UNK -0.0610 18 C14 -3.2450 0.6930 0.7520 C.ar 1 UNK -0.0478 19 H 2.7417 0.2773 -1.4748 H 1 UNK 0.2036 20 H1 3.7085 0.9635 0.8297 H 1 UNK 0.0852 21 H2 1.5013 0.8393 1.8439 H 1 UNK 0.0356 22 H3 1.3806 1.3316 0.1525 H 1 UNK 0.0356 23 H4 0.6863 -1.2817 1.3890 H 1 UNK 0.0738 24 H5 0.5660 -2.4003 -0.6470 H 1 UNK 0.0356 25 H6 0.7704 -0.8983 -1.5592 H 1 UNK 0.0356 26 H7 2.7842 -2.3191 -1.5910 H 1 UNK 0.0852 27 H8 3.9982 -2.8875 0.3299 H 1 UNK 0.0322 28 H9 2.4212 -2.9600 0.9969 H 1 UNK 0.0322 29 H10 4.5194 -1.0943 1.6500 H 1 UNK 0.0322 30 H11 2.9596 -1.1326 2.3598 H 1 UNK 0.0322 31 H12 5.1637 -1.0118 -0.6624 H 1 UNK 0.0778 32 H13 4.9836 0.6131 -1.2793 H 1 UNK 0.0778 33 H14 4.5961 -0.7550 -2.2948 H 1 UNK 0.0778 34 H15 -3.7215 -1.9903 -1.1898 H 1 UNK 0.0626 35 H16 -5.9242 -0.9751 -1.4036 H 1 UNK 0.0618 36 H17 -6.4187 1.0966 -0.2423 H 1 UNK 0.0618 37 H18 -4.7171 2.1576 1.1265 H 1 UNK 0.0618 38 H19 -2.5150 1.1361 1.3315 H 1 UNK 0.0626 @BOND 1 12 4 1 2 15 14 ar 3 15 16 ar 4 4 9 1 5 4 5 1 6 9 8 1 7 9 10 1 8 14 13 ar 9 8 7 1 10 16 17 ar 11 13 2 1 12 13 18 ar 13 3 2 2 14 2 1 1 15 1 7 1 16 10 11 1 17 7 6 1 18 5 6 1 19 5 11 1 20 17 18 ar 21 4 19 1 22 5 20 1 23 6 21 1 24 6 22 1 25 7 23 1 26 8 24 1 27 8 25 1 28 9 26 1 29 10 27 1 30 10 28 1 31 11 29 1 32 11 30 1 33 12 31 1 34 12 32 1 35 12 33 1 36 14 34 1 37 15 35 1 38 16 36 1 39 17 37 1 40 18 38 1 @MOLECULE FDBF02010 28 29 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.6920 -0.1550 0.4070 O.3 1 UNK -0.4631 2 C -1.6460 -1.1060 0.2090 C.2 1 UNK 0.2945 3 O1 -1.4550 -2.3100 0.1410 O.2 1 UNK -0.2546 4 N 3.2000 -0.3460 -0.8100 N.4 1 UNK 0.2376 5 C1 3.0910 0.1240 0.5870 C.3 1 UNK -0.0173 6 C2 1.6150 0.5330 0.8250 C.3 1 UNK 0.0277 7 C3 0.6420 -0.6280 0.5430 C.3 1 UNK 0.1130 8 C4 1.0560 -1.4500 -0.6880 C.3 1 UNK 0.0277 9 C5 2.5790 -1.6810 -0.7570 C.3 1 UNK -0.0173 10 C6 3.1260 -2.3020 0.5330 C.3 1 UNK -0.0045 11 C7 3.4740 -1.1040 1.4220 C.3 1 UNK -0.0045 12 C8 4.5780 -0.3770 -1.2940 C.3 1 UNK -0.0426 13 H -2.6196 -0.7793 0.1071 H 1 UNK 0.1512 14 H1 2.7417 0.2773 -1.4748 H 1 UNK 0.2036 15 H2 3.7085 0.9635 0.8297 H 1 UNK 0.0852 16 H3 1.3743 1.3504 0.1779 H 1 UNK 0.0356 17 H4 1.5103 0.8098 1.8533 H 1 UNK 0.0356 18 H5 0.6863 -1.2817 1.3890 H 1 UNK 0.0738 19 H6 0.7476 -0.9275 -1.5694 H 1 UNK 0.0356 20 H7 0.5843 -2.4076 -0.6139 H 1 UNK 0.0356 21 H8 2.7842 -2.3191 -1.5910 H 1 UNK 0.0852 22 H9 3.9982 -2.8875 0.3299 H 1 UNK 0.0322 23 H10 2.4212 -2.9600 0.9969 H 1 UNK 0.0322 24 H11 2.9109 -1.1326 2.3314 H 1 UNK 0.0322 25 H12 4.5059 -1.0957 1.7048 H 1 UNK 0.0322 26 H13 5.1637 -1.0118 -0.6624 H 1 UNK 0.0778 27 H14 4.9836 0.6131 -1.2793 H 1 UNK 0.0778 28 H15 4.5961 -0.7550 -2.2948 H 1 UNK 0.0778 @BOND 1 1 7 1 2 1 2 1 3 2 3 2 4 4 5 1 5 4 9 1 6 4 12 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 13 10 11 1 14 2 13 1 15 4 14 1 16 5 15 1 17 6 16 1 18 6 17 1 19 7 18 1 20 8 19 1 21 8 20 1 22 9 21 1 23 10 22 1 24 10 23 1 25 11 24 1 26 11 25 1 27 12 26 1 28 12 27 1 29 12 28 1 @MOLECULE FDBF02011 26 27 0 0 0 SMALL GASTEIGER @ATOM 1 N -1.6560 0.6470 0.9880 N.4 1 UNK 0.2390 2 C -1.7370 1.1690 -0.4030 C.3 1 UNK 0.0030 3 C1 -3.0330 0.6940 -1.0970 C.3 1 UNK -0.0043 4 C2 -3.9640 0.0510 -0.0500 C.3 1 UNK -0.0263 5 C3 -3.2790 -1.2120 0.5230 C.3 1 UNK -0.0093 6 C4 -1.8600 -0.8220 1.0020 C.3 1 UNK -0.0313 7 C5 -4.1160 1.0520 1.1100 C.3 1 UNK -0.0093 8 C6 -2.7460 1.2720 1.7750 C.3 1 UNK -0.0313 9 C7 -0.4940 0.8280 -1.2260 C.3 1 UNK 0.0869 10 O -0.6250 1.3880 -2.5290 O.3 1 UNK -0.3895 11 H -0.7387 0.8627 1.3784 H 1 UNK 0.2037 12 H1 -1.7714 2.2366 -0.3394 H 1 UNK 0.0874 13 H2 -2.7917 -0.0258 -1.8510 H 1 UNK 0.0323 14 H3 -3.5248 1.5296 -1.5495 H 1 UNK 0.0323 15 H4 -4.9061 -0.1982 -0.4919 H 1 UNK 0.0306 16 H5 -3.2106 -1.9624 -0.2367 H 1 UNK 0.0320 17 H6 -3.8493 -1.6013 1.3403 H 1 UNK 0.0320 18 H7 -1.1393 -1.2775 0.3555 H 1 UNK 0.0814 19 H8 -1.7446 -1.1633 2.0095 H 1 UNK 0.0814 20 H9 -4.8045 0.6623 1.8304 H 1 UNK 0.0320 21 H10 -4.4853 1.9831 0.7338 H 1 UNK 0.0320 22 H11 -2.5612 2.3231 1.8520 H 1 UNK 0.0814 23 H12 -2.7651 0.8178 2.7436 H 1 UNK 0.0814 24 H13 0.3734 1.2332 -0.7482 H 1 UNK 0.0614 25 H14 -0.3935 -0.2347 -1.3006 H 1 UNK 0.0614 26 H15 -0.7160 2.3512 -2.4593 H 1 UNK 0.2097 @BOND 1 10 9 1 2 9 2 1 3 3 2 1 4 3 4 1 5 2 1 1 6 4 5 1 7 4 7 1 8 5 6 1 9 1 6 1 10 1 8 1 11 7 8 1 12 1 11 1 13 2 12 1 14 3 13 1 15 3 14 1 16 4 15 1 17 5 16 1 18 5 17 1 19 6 18 1 20 6 19 1 21 7 20 1 22 7 21 1 23 8 22 1 24 8 23 1 25 9 24 1 26 9 25 1 27 10 26 1 @MOLECULE FDBF02012 30 31 0 0 0 SMALL GASTEIGER @ATOM 1 N -1.6560 0.6470 0.9880 N.4 1 UNK 0.2394 2 C -1.7370 1.1690 -0.4030 C.3 1 UNK 0.0030 3 C1 -3.0330 0.6940 -1.0970 C.3 1 UNK -0.0038 4 C2 -3.9640 0.0510 -0.0500 C.3 1 UNK -0.0200 5 C3 -3.2790 -1.2120 0.5230 C.3 1 UNK 0.0203 6 C4 -1.8600 -0.8220 1.0020 C.3 1 UNK -0.0249 7 C5 -4.1160 1.0520 1.1100 C.3 1 UNK -0.0088 8 C6 -2.7460 1.2720 1.7750 C.3 1 UNK -0.0313 9 C7 -0.4940 0.8280 -1.2260 C.3 1 UNK 0.0869 10 O -0.6250 1.3880 -2.5290 O.3 1 UNK -0.3895 11 C8 -3.2460 -2.3510 -0.4510 C.2 1 UNK -0.0828 12 C9 -3.8340 -3.5330 -0.2400 C.2 1 UNK -0.1022 13 H -0.7387 0.8627 1.3784 H 1 UNK 0.2037 14 H1 -1.7714 2.2366 -0.3394 H 1 UNK 0.0874 15 H2 -2.7917 -0.0258 -1.8510 H 1 UNK 0.0323 16 H3 -3.5248 1.5296 -1.5495 H 1 UNK 0.0323 17 H4 -4.9061 -0.1982 -0.4919 H 1 UNK 0.0312 18 H5 -3.8559 -1.5710 1.3495 H 1 UNK 0.0398 19 H6 -1.1393 -1.2775 0.3555 H 1 UNK 0.0820 20 H7 -1.7446 -1.1633 2.0095 H 1 UNK 0.0820 21 H8 -4.8045 0.6623 1.8304 H 1 UNK 0.0320 22 H9 -4.4853 1.9831 0.7338 H 1 UNK 0.0320 23 H10 -2.5612 2.3231 1.8520 H 1 UNK 0.0814 24 H11 -2.7651 0.8178 2.7436 H 1 UNK 0.0814 25 H12 0.3734 1.2332 -0.7482 H 1 UNK 0.0614 26 H13 -0.3935 -0.2347 -1.3006 H 1 UNK 0.0614 27 H14 -0.7160 2.3512 -2.4593 H 1 UNK 0.2097 28 H15 -2.7382 -2.2143 -1.3390 H 1 UNK 0.0571 29 H16 -4.3501 -3.7033 0.6373 H 1 UNK 0.0532 30 H17 -3.7718 -4.2751 -0.9545 H 1 UNK 0.0532 @BOND 1 10 9 1 2 9 2 1 3 3 2 1 4 3 4 1 5 11 12 2 6 11 5 1 7 2 1 1 8 4 5 1 9 4 7 1 10 5 6 1 11 1 6 1 12 1 8 1 13 7 8 1 14 1 13 1 15 2 14 1 16 3 15 1 17 3 16 1 18 4 17 1 19 5 18 1 20 6 19 1 21 6 20 1 22 7 21 1 23 7 22 1 24 8 23 1 25 8 24 1 26 9 25 1 27 9 26 1 28 10 27 1 29 11 28 1 30 12 29 1 31 12 30 1 @MOLECULE FDBF02013 41 44 0 0 0 SMALL GASTEIGER @ATOM 1 N -1.6560 0.6470 0.9880 N.4 1 UNK 0.2395 2 C -1.7370 1.1690 -0.4030 C.3 1 UNK 0.0102 3 C1 -3.0330 0.6940 -1.0970 C.3 1 UNK -0.0037 4 C2 -3.9640 0.0510 -0.0500 C.3 1 UNK -0.0263 5 C3 -3.2790 -1.2120 0.5230 C.3 1 UNK -0.0093 6 C4 -1.8600 -0.8220 1.0020 C.3 1 UNK -0.0313 7 C5 -4.1160 1.0520 1.1100 C.3 1 UNK -0.0093 8 C6 -2.7460 1.2720 1.7750 C.3 1 UNK -0.0313 9 C7 -0.4940 0.8280 -1.2260 C.3 1 UNK 0.1232 10 O -0.6250 1.3880 -2.5290 O.3 1 UNK -0.3815 11 N1 3.0430 2.3990 0.5970 N.ar 1 UNK -0.2550 12 C8 2.9540 1.0750 0.3730 C.ar 1 UNK 0.0713 13 C9 1.8140 0.4960 -0.2240 C.ar 1 UNK 0.0062 14 C10 0.7670 1.3460 -0.5810 C.ar 1 UNK -0.0032 15 C11 0.8470 2.7080 -0.3570 C.ar 1 UNK -0.0372 16 C12 2.0010 3.1810 0.2320 C.ar 1 UNK 0.0286 17 C13 1.7540 -0.8910 -0.4430 C.ar 1 UNK -0.0522 18 C14 2.8190 -1.7090 -0.0740 C.ar 1 UNK -0.0611 19 C15 3.9450 -1.1450 0.5150 C.ar 1 UNK -0.0597 20 C16 4.0030 0.2330 0.7320 C.ar 1 UNK -0.0357 21 H -0.7387 0.8627 1.3784 H 1 UNK 0.2037 22 H1 -1.7714 2.2366 -0.3394 H 1 UNK 0.0880 23 H2 -2.7917 -0.0258 -1.8510 H 1 UNK 0.0323 24 H3 -3.5248 1.5296 -1.5495 H 1 UNK 0.0323 25 H4 -4.9061 -0.1982 -0.4919 H 1 UNK 0.0306 26 H5 -3.2106 -1.9624 -0.2367 H 1 UNK 0.0320 27 H6 -3.8493 -1.6013 1.3403 H 1 UNK 0.0320 28 H7 -1.1393 -1.2775 0.3555 H 1 UNK 0.0814 29 H8 -1.7446 -1.1633 2.0095 H 1 UNK 0.0814 30 H9 -4.8045 0.6623 1.8304 H 1 UNK 0.0320 31 H10 -4.4853 1.9831 0.7338 H 1 UNK 0.0320 32 H11 -2.5612 2.3231 1.8520 H 1 UNK 0.0814 33 H12 -2.7651 0.8178 2.7436 H 1 UNK 0.0814 34 H13 -0.4178 -0.2378 -1.2826 H 1 UNK 0.0701 35 H14 -0.6929 2.3532 -2.4608 H 1 UNK 0.2105 36 H15 0.0769 3.3430 -0.6191 H 1 UNK 0.0636 37 H16 2.0743 4.1957 0.4053 H 1 UNK 0.0830 38 H17 0.9159 -1.3057 -0.8797 H 1 UNK 0.0624 39 H18 2.7727 -2.7270 -0.2367 H 1 UNK 0.0618 40 H19 4.7379 -1.7448 0.7918 H 1 UNK 0.0618 41 H20 4.8453 0.6379 1.1698 H 1 UNK 0.0639 @BOND 1 10 9 1 2 9 14 1 3 9 2 1 4 3 2 1 5 3 4 1 6 14 15 ar 7 14 13 ar 8 17 13 ar 9 17 18 ar 10 2 1 1 11 15 16 ar 12 13 12 ar 13 18 19 ar 14 4 5 1 15 4 7 1 16 16 11 ar 17 12 11 ar 18 12 20 ar 19 19 20 ar 20 5 6 1 21 1 6 1 22 1 8 1 23 7 8 1 24 1 21 1 25 2 22 1 26 3 23 1 27 3 24 1 28 4 25 1 29 5 26 1 30 5 27 1 31 6 28 1 32 6 29 1 33 7 30 1 34 7 31 1 35 8 32 1 36 8 33 1 37 9 34 1 38 10 35 1 39 15 36 1 40 16 37 1 41 17 38 1 42 18 39 1 43 19 40 1 44 20 41 1 @MOLECULE FDBF02014 17 18 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.6430 -0.1440 1.0350 C.3 1 UNK -0.0185 2 O 1.1610 -2.0310 -0.1300 O.2 1 UNK -0.3544 3 N -0.1600 -1.9170 0.2870 N.ar 1 UNK -0.0823 4 C1 -0.3330 -0.6200 0.5590 C.ar 1 UNK 0.0883 5 C2 0.8340 0.1360 0.3350 C.ar 1 UNK 0.0440 6 C3 1.7510 -0.8050 -0.1000 C.ar 1 UNK 0.1675 7 C4 3.0670 -0.5140 -0.4470 C.ar 1 UNK -0.0161 8 C5 3.4500 0.8260 -0.3360 C.ar 1 UNK -0.0582 9 C6 2.5510 1.8050 0.1000 C.ar 1 UNK -0.0609 10 C7 1.2310 1.4770 0.4420 C.ar 1 UNK -0.0492 11 H -2.3206 -0.9696 1.0995 H 1 UNK 0.0294 12 H1 -2.0292 0.5817 0.3501 H 1 UNK 0.0294 13 H2 -1.5309 0.3018 2.0012 H 1 UNK 0.0294 14 H3 3.7217 -1.2445 -0.7675 H 1 UNK 0.0655 15 H4 4.4149 1.0982 -0.5805 H 1 UNK 0.0619 16 H5 2.8645 2.7856 0.1712 H 1 UNK 0.0618 17 H6 0.5704 2.2019 0.7633 H 1 UNK 0.0625 @BOND 1 7 8 ar 2 7 6 ar 3 8 9 ar 4 2 6 ar 5 2 3 ar 6 6 5 ar 7 9 10 ar 8 3 4 ar 9 5 10 ar 10 5 4 ar 11 4 1 1 12 1 11 1 13 1 12 1 14 1 13 1 15 7 14 1 16 8 15 1 17 9 16 1 18 10 17 1 @MOLECULE FDBF02015 14 15 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.1610 -2.0310 -0.1300 O.2 1 UNK -0.3547 2 N -0.1600 -1.9170 0.2870 N.ar 1 UNK -0.0855 3 C -0.3330 -0.6200 0.5590 C.ar 1 UNK 0.0778 4 C1 0.8340 0.1360 0.3350 C.ar 1 UNK 0.0411 5 C2 1.7510 -0.8050 -0.1000 C.ar 1 UNK 0.1672 6 C3 3.0670 -0.5140 -0.4470 C.ar 1 UNK -0.0161 7 C4 3.4500 0.8260 -0.3360 C.ar 1 UNK -0.0582 8 C5 2.5510 1.8050 0.1000 C.ar 1 UNK -0.0609 9 C6 1.2310 1.4770 0.4420 C.ar 1 UNK -0.0494 10 H -1.2218 -0.2176 0.8954 H 1 UNK 0.0870 11 H1 3.7217 -1.2445 -0.7675 H 1 UNK 0.0655 12 H2 4.4149 1.0982 -0.5805 H 1 UNK 0.0619 13 H3 2.8645 2.7856 0.1712 H 1 UNK 0.0618 14 H4 0.5704 2.2019 0.7633 H 1 UNK 0.0625 @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 3 10 1 12 6 11 1 13 7 12 1 14 8 13 1 15 9 14 1 @MOLECULE FDBF02016 22 21 0 0 0 SMALL GASTEIGER @ATOM 1 C -4.2620 0.5260 0.1830 C.2 1 UNK -0.1023 2 C1 -4.9440 -0.5870 -0.1300 C.2 1 UNK -0.0856 3 C2 -6.2090 -1.0220 0.5750 C.3 1 UNK 0.0024 4 C3 -7.4460 -1.1060 -0.3710 C.3 1 UNK 0.0665 5 O -8.5700 -1.5650 0.3940 O.3 1 UNK -0.3885 6 C4 -5.9360 -2.3350 1.3220 C.3 1 UNK -0.0564 7 C5 -7.2760 -2.0960 -1.5290 C.3 1 UNK -0.0358 8 C6 -7.8230 0.2730 -0.9320 C.3 1 UNK -0.0358 9 H -3.4040 0.7687 -0.3365 H 1 UNK 0.0532 10 H1 -4.5957 1.1390 0.9432 H 1 UNK 0.0532 11 H2 -4.5847 -1.1792 -0.8950 H 1 UNK 0.0570 12 H3 -6.4772 -0.2685 1.2857 H 1 UNK 0.0368 13 H4 -9.3497 -1.6232 -0.1800 H 1 UNK 0.2102 14 H5 -5.6667 -3.0957 0.6194 H 1 UNK 0.0236 15 H6 -6.8165 -2.6339 1.8513 H 1 UNK 0.0236 16 H7 -5.1345 -2.1905 2.0160 H 1 UNK 0.0236 17 H8 -8.1612 -2.0971 -2.1301 H 1 UNK 0.0257 18 H9 -7.1095 -3.0778 -1.1374 H 1 UNK 0.0257 19 H10 -6.4386 -1.8041 -2.1278 H 1 UNK 0.0257 20 H11 -8.6731 0.1764 -1.5746 H 1 UNK 0.0257 21 H12 -6.9990 0.6694 -1.4878 H 1 UNK 0.0257 22 H13 -8.0595 0.9340 -0.1245 H 1 UNK 0.0257 @BOND 1 7 4 1 2 8 4 1 3 4 5 1 4 4 3 1 5 2 1 2 6 2 3 1 7 3 6 1 8 1 9 1 9 1 10 1 10 2 11 1 11 3 12 1 12 5 13 1 13 6 14 1 14 6 15 1 15 6 16 1 16 7 17 1 17 7 18 1 18 7 19 1 19 8 20 1 20 8 21 1 21 8 22 1 @MOLECULE FDBF02017 28 27 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.9970 0.9600 -0.5170 C.3 1 UNK -0.0376 2 C1 -3.2150 2.3140 -1.1950 C.3 1 UNK -0.0618 3 C2 -4.2620 0.5260 0.1830 C.2 1 UNK -0.0878 4 C3 -4.9440 -0.5870 -0.1300 C.2 1 UNK -0.0824 5 C4 -6.2090 -1.0220 0.5750 C.3 1 UNK 0.0026 6 C5 -7.4460 -1.1060 -0.3710 C.3 1 UNK 0.0665 7 O -8.5700 -1.5650 0.3940 O.3 1 UNK -0.3885 8 C6 -5.9360 -2.3350 1.3220 C.3 1 UNK -0.0563 9 C7 -7.2760 -2.0960 -1.5290 C.3 1 UNK -0.0358 10 C8 -7.8230 0.2730 -0.9320 C.3 1 UNK -0.0358 11 H -2.2066 1.0451 0.1992 H 1 UNK 0.0305 12 H1 -2.7373 0.2330 -1.2579 H 1 UNK 0.0305 13 H2 -3.4750 3.0444 -0.4576 H 1 UNK 0.0233 14 H3 -4.0068 2.2315 -1.9100 H 1 UNK 0.0233 15 H4 -2.3157 2.6131 -1.6917 H 1 UNK 0.0233 16 H5 -4.6234 1.1192 0.9462 H 1 UNK 0.0569 17 H6 -4.5847 -1.1792 -0.8950 H 1 UNK 0.0573 18 H7 -6.4772 -0.2685 1.2857 H 1 UNK 0.0368 19 H8 -9.3497 -1.6232 -0.1800 H 1 UNK 0.2102 20 H9 -5.6667 -3.0957 0.6194 H 1 UNK 0.0236 21 H10 -6.8165 -2.6339 1.8513 H 1 UNK 0.0236 22 H11 -5.1345 -2.1905 2.0160 H 1 UNK 0.0236 23 H12 -8.1612 -2.0971 -2.1301 H 1 UNK 0.0257 24 H13 -7.1095 -3.0778 -1.1374 H 1 UNK 0.0257 25 H14 -6.4386 -1.8041 -2.1278 H 1 UNK 0.0257 26 H15 -8.6731 0.1764 -1.5746 H 1 UNK 0.0257 27 H16 -6.9990 0.6694 -1.4878 H 1 UNK 0.0257 28 H17 -8.0595 0.9340 -0.1245 H 1 UNK 0.0257 @BOND 1 9 6 1 2 2 1 1 3 10 6 1 4 1 3 1 5 6 7 1 6 6 5 1 7 4 3 2 8 4 5 1 9 5 8 1 10 1 11 1 11 1 12 1 12 2 13 1 13 2 14 1 14 2 15 1 15 3 16 1 16 4 17 1 17 5 18 1 18 7 19 1 19 8 20 1 20 8 21 1 21 8 22 1 22 9 23 1 23 9 24 1 24 9 25 1 25 10 26 1 26 10 27 1 27 10 28 1 @MOLECULE FDBF02018 17 17 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.0410 -0.3160 0.7250 C.3 1 UNK 0.0150 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 0.0750 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 -0.3124 6 C1 -1.9060 -1.7100 -0.0190 C.ar 1 UNK 0.1079 7 N2 -3.1330 -1.5580 -0.4670 N.ar 1 UNK -0.2385 8 C2 -3.3240 -0.2000 -0.5100 C.ar 1 UNK 0.0769 9 C3 -2.2020 0.4730 -0.0850 C.ar 1 UNK 0.2154 10 C4 -1.2190 -2.9970 0.2090 C.3 1 UNK -0.0062 11 H 0.2406 0.7311 0.8178 H 1 UNK 0.0457 12 H1 0.7407 -0.7535 0.0439 H 1 UNK 0.0457 13 H2 0.1358 -0.7834 1.6828 H 1 UNK 0.0457 14 H3 -4.1956 0.2569 -0.8206 H 1 UNK 0.0869 15 H4 -1.8755 -3.8021 -0.0475 H 1 UNK 0.0307 16 H5 -0.9432 -3.0764 1.2398 H 1 UNK 0.0307 17 H6 -0.3405 -3.0452 -0.4000 H 1 UNK 0.0307 @BOND 1 8 7 ar 2 8 9 ar 3 7 6 ar 4 2 3 2 5 9 3 1 6 9 5 ar 7 6 10 1 8 6 5 ar 9 3 4 2 10 5 1 1 11 1 11 1 12 1 12 1 13 1 13 1 14 8 14 1 15 10 15 1 16 10 16 1 17 10 17 1 @MOLECULE FDBF02019 14 13 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.0880 -0.2080 -0.3740 C.3 1 UNK 0.0544 2 S 2.7260 -0.0270 0.2590 S.O2 1 UNK -0.0341 3 O 2.8120 1.2560 0.9370 O.2 1 UNK -0.1746 4 O1 3.0850 -1.2540 0.9490 O.2 1 UNK -0.1746 5 C1 3.7250 0.0740 -1.2090 C.3 1 UNK 0.0626 6 C2 5.1900 0.2350 -0.8730 C.3 1 UNK -0.0458 7 H 0.8031 0.6866 -0.8872 H 1 UNK 0.0464 8 H1 0.4107 -0.3863 0.4349 H 1 UNK 0.0464 9 H2 1.0574 -1.0340 -1.0534 H 1 UNK 0.0464 10 H3 3.5957 -0.8218 -1.7797 H 1 UNK 0.0497 11 H4 3.4131 0.9310 -1.7687 H 1 UNK 0.0497 12 H5 5.5226 -0.6133 -0.3121 H 1 UNK 0.0245 13 H6 5.3272 1.1229 -0.2919 H 1 UNK 0.0245 14 H7 5.7572 0.3094 -1.7772 H 1 UNK 0.0245 @BOND 1 5 6 1 2 5 2 1 3 1 2 1 4 2 3 2 5 2 4 2 6 1 7 1 7 1 8 1 8 1 9 1 9 5 10 1 10 5 11 1 11 6 12 1 12 6 13 1 13 6 14 1 @MOLECULE FDBF02020 20 20 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.0410 -0.3160 0.7250 C.3 1 UNK 0.0236 2 C1 1.0880 -0.2080 -0.3740 C.3 1 UNK -0.0470 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 0.0750 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 -0.3096 7 C2 -1.9060 -1.7100 -0.0190 C.ar 1 UNK 0.1082 8 N2 -3.1330 -1.5580 -0.4670 N.ar 1 UNK -0.2385 9 C3 -3.3240 -0.2000 -0.5100 C.ar 1 UNK 0.0769 10 C4 -2.2020 0.4730 -0.0850 C.ar 1 UNK 0.2156 11 C5 -1.2190 -2.9970 0.2090 C.3 1 UNK -0.0062 12 H 0.0620 0.5846 1.3023 H 1 UNK 0.0490 13 H1 0.2859 -1.1785 1.3090 H 1 UNK 0.0490 14 H2 0.8784 0.6461 -0.9836 H 1 UNK 0.0247 15 H3 1.0642 -1.0913 -0.9774 H 1 UNK 0.0247 16 H4 2.0576 -0.1028 0.0662 H 1 UNK 0.0247 17 H5 -4.1956 0.2569 -0.8206 H 1 UNK 0.0869 18 H6 -1.8755 -3.8021 -0.0475 H 1 UNK 0.0307 19 H7 -0.9432 -3.0764 1.2398 H 1 UNK 0.0307 20 H8 -0.3405 -3.0452 -0.4000 H 1 UNK 0.0307 @BOND 1 9 8 ar 2 9 10 ar 3 8 7 ar 4 2 1 1 5 3 4 2 6 10 4 1 7 10 6 ar 8 7 11 1 9 7 6 ar 10 4 5 2 11 6 1 1 12 1 12 1 13 1 13 1 14 2 14 1 15 2 15 1 16 2 16 1 17 9 17 1 18 11 18 1 19 11 19 1 20 11 20 1 @MOLECULE FDBF02021 17 16 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.0410 -0.3160 0.7250 C.3 1 UNK -0.0457 2 C1 1.0880 -0.2080 -0.3740 C.3 1 UNK 0.0629 3 S 2.7260 -0.0270 0.2590 S.O2 1 UNK -0.0315 4 O 2.8120 1.2560 0.9370 O.2 1 UNK -0.1744 5 O1 3.0850 -1.2540 0.9490 O.2 1 UNK -0.1744 6 C2 3.7250 0.0740 -1.2090 C.3 1 UNK 0.0629 7 C3 5.1900 0.2350 -0.8730 C.3 1 UNK -0.0457 8 H -0.9283 -0.4234 0.2848 H 1 UNK 0.0245 9 H1 0.0633 0.5683 1.3270 H 1 UNK 0.0245 10 H2 0.2518 -1.1688 1.3359 H 1 UNK 0.0245 11 H3 1.0485 -1.0941 -0.9724 H 1 UNK 0.0497 12 H4 0.8650 0.6676 -0.9472 H 1 UNK 0.0497 13 H5 3.5957 -0.8218 -1.7797 H 1 UNK 0.0497 14 H6 3.4131 0.9310 -1.7687 H 1 UNK 0.0497 15 H7 5.5226 -0.6133 -0.3121 H 1 UNK 0.0245 16 H8 5.3272 1.1229 -0.2919 H 1 UNK 0.0245 17 H9 5.7572 0.3094 -1.7772 H 1 UNK 0.0245 @BOND 1 6 7 1 2 6 3 1 3 2 3 1 4 2 1 1 5 3 4 2 6 3 5 2 7 1 8 1 8 1 9 1 9 1 10 1 10 2 11 1 11 2 12 1 12 6 13 1 13 6 14 1 14 7 15 1 15 7 16 1 16 7 17 1 @MOLECULE FDBF02022 27 28 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.2550 -0.3160 -1.7730 C.ar 1 UNK 0.0297 2 C1 2.0320 -1.2020 -0.7330 C.ar 1 UNK -0.0407 3 C2 1.4730 -2.4500 -0.9530 C.ar 1 UNK -0.0600 4 C3 1.1290 -2.8230 -2.2520 C.ar 1 UNK -0.0616 5 C4 1.3470 -1.9430 -3.3120 C.ar 1 UNK -0.0600 6 C5 1.9110 -0.6890 -3.0720 C.ar 1 UNK -0.0407 7 N 2.8220 0.9450 -1.5510 N.pl3 1 UNK -0.3299 8 C6 4.2870 1.0490 -1.6110 C.3 1 UNK 0.0122 9 C7 4.7730 2.2480 -0.8000 C.3 1 UNK -0.0372 10 C8 4.0630 3.5290 -1.2190 C.3 1 UNK -0.0502 11 C9 2.5530 3.3530 -1.1110 C.3 1 UNK -0.0372 12 C10 2.0670 2.1490 -1.9170 C.3 1 UNK 0.0122 13 H 2.2881 -0.9264 0.2280 H 1 UNK 0.0636 14 H1 1.3129 -3.0965 -0.1647 H 1 UNK 0.0618 15 H2 0.7129 -3.7506 -2.4291 H 1 UNK 0.0618 16 H3 1.0915 -2.2189 -4.2730 H 1 UNK 0.0618 17 H4 2.0735 -0.0378 -3.8559 H 1 UNK 0.0636 18 H5 4.5899 1.1676 -2.6304 H 1 UNK 0.0464 19 H6 4.7137 0.1580 -1.2000 H 1 UNK 0.0464 20 H7 5.8253 2.3677 -0.9526 H 1 UNK 0.0280 21 H8 4.5565 2.0658 0.2319 H 1 UNK 0.0280 22 H9 4.3721 4.3297 -0.5801 H 1 UNK 0.0266 23 H10 4.3168 3.7530 -2.2341 H 1 UNK 0.0266 24 H11 2.2928 3.2103 -0.0830 H 1 UNK 0.0280 25 H12 2.0851 4.2305 -1.5058 H 1 UNK 0.0280 26 H13 1.0284 1.9875 -1.7166 H 1 UNK 0.0464 27 H14 2.2162 2.3471 -2.9579 H 1 UNK 0.0464 @BOND 1 5 6 ar 2 5 4 ar 3 6 1 ar 4 4 3 ar 5 12 7 1 6 12 11 1 7 1 7 1 8 1 2 ar 9 8 7 1 10 8 9 1 11 10 11 1 12 10 9 1 13 3 2 ar 14 2 13 1 15 3 14 1 16 4 15 1 17 5 16 1 18 6 17 1 19 8 18 1 20 8 19 1 21 9 20 1 22 9 21 1 23 10 22 1 24 10 23 1 25 11 24 1 26 11 25 1 27 12 26 1 28 12 27 1 @MOLECULE FDBF02023 21 21 0 0 0 SMALL GASTEIGER @ATOM 1 O -4.5510 -1.4920 -0.0090 O.3 1 UNK -0.4916 2 C -2.0680 0.4690 1.7960 C.ar 1 UNK -0.0583 3 C1 -2.7070 -0.6140 1.2080 C.ar 1 UNK -0.0193 4 C2 -3.9310 -0.4230 0.5660 C.ar 1 UNK 0.1293 5 C3 -4.5030 0.8480 0.5180 C.ar 1 UNK 0.0390 6 C4 -3.8510 1.9290 1.1130 C.ar 1 UNK -0.0494 7 C5 -2.6280 1.7380 1.7550 C.ar 1 UNK -0.0609 8 O1 -5.8820 2.3210 -0.6690 O.co2 1 UNK -0.5445 9 C6 -5.7790 1.0690 -0.1480 C.2 1 UNK 0.0752 10 O2 -6.6860 0.2380 -0.2450 O.co2 1 UNK -0.5445 11 C7 -3.8420 -2.1740 -1.0410 C.3 1 UNK 0.0868 12 C8 -4.8390 -2.7780 -2.0080 C.3 1 UNK -0.0307 13 H -1.1626 0.3282 2.2709 H 1 UNK 0.0619 14 H1 -2.2802 -1.5529 1.2454 H 1 UNK 0.0654 15 H2 -4.2740 2.8697 1.0778 H 1 UNK 0.0625 16 H3 -2.1428 2.5347 2.1965 H 1 UNK 0.0618 17 H4 -3.2119 -1.4827 -1.5606 H 1 UNK 0.0694 18 H5 -3.2380 -2.9474 -0.6144 H 1 UNK 0.0694 19 H6 -5.4404 -2.0011 -2.4318 H 1 UNK 0.0262 20 H7 -5.4664 -3.4707 -1.4871 H 1 UNK 0.0262 21 H8 -4.3145 -3.2889 -2.7883 H 1 UNK 0.0262 @BOND 1 12 11 1 2 11 1 1 3 8 9 ar 4 10 9 ar 5 9 5 1 6 1 4 1 7 5 4 ar 8 5 6 ar 9 4 3 ar 10 6 7 ar 11 3 2 ar 12 7 2 ar 13 2 13 1 14 3 14 1 15 6 15 1 16 7 16 1 17 11 17 1 18 11 18 1 19 12 19 1 20 12 20 1 21 12 21 1 @MOLECULE FDBF02024 18 18 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.7480 0.2640 2.4890 C.3 1 UNK -0.0396 2 C1 -2.0680 0.4690 1.7960 C.ar 1 UNK -0.0470 3 C2 -2.7070 -0.6140 1.2080 C.ar 1 UNK -0.0166 4 C3 -3.9310 -0.4230 0.5660 C.ar 1 UNK 0.1259 5 C4 -4.5030 0.8480 0.5180 C.ar 1 UNK 0.0387 6 C5 -3.8510 1.9290 1.1130 C.ar 1 UNK -0.0491 7 C6 -2.6280 1.7380 1.7550 C.ar 1 UNK -0.0580 8 O -5.8820 2.3210 -0.6690 O.co2 1 UNK -0.5445 9 C7 -5.7790 1.0690 -0.1480 C.2 1 UNK 0.0752 10 O1 -6.6860 0.2380 -0.2450 O.co2 1 UNK -0.5445 11 O2 -4.5510 -1.4920 -0.0090 O.3 1 UNK -0.5061 12 H -0.4678 -0.7667 2.4248 H 1 UNK 0.0278 13 H1 -0.8374 0.5459 3.5173 H 1 UNK 0.0278 14 H2 -0.0002 0.8669 2.0176 H 1 UNK 0.0278 15 H3 -2.2802 -1.5529 1.2454 H 1 UNK 0.0657 16 H4 -4.2740 2.8697 1.0778 H 1 UNK 0.0625 17 H5 -2.1428 2.5347 2.1965 H 1 UNK 0.0620 18 H6 -5.3734 -1.3787 -0.4436 H 1 UNK 0.2922 @BOND 1 8 9 ar 2 10 9 ar 3 9 5 1 4 11 4 1 5 5 4 ar 6 5 6 ar 7 4 3 ar 8 6 7 ar 9 3 2 ar 10 7 2 ar 11 2 1 1 12 1 12 1 13 1 13 1 14 1 14 1 15 3 15 1 16 6 16 1 17 7 17 1 18 11 18 1 @MOLECULE FDBF02025 34 35 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.2550 -0.3160 -1.7730 C.ar 1 UNK 0.0344 2 C1 2.0320 -1.2020 -0.7330 C.ar 1 UNK -0.0093 3 C2 1.4730 -2.4500 -0.9530 C.ar 1 UNK -0.0553 4 C3 1.1290 -2.8230 -2.2520 C.ar 1 UNK -0.0613 5 C4 1.3470 -1.9430 -3.3120 C.ar 1 UNK -0.0600 6 C5 1.9110 -0.6890 -3.0720 C.ar 1 UNK -0.0403 7 N 2.8220 0.9450 -1.5510 N.pl3 1 UNK -0.3296 8 C6 4.2870 1.0490 -1.6110 C.3 1 UNK 0.0122 9 C7 4.7730 2.2480 -0.8000 C.3 1 UNK -0.0372 10 C8 4.0630 3.5290 -1.2190 C.3 1 UNK -0.0502 11 C9 2.5530 3.3530 -1.1110 C.3 1 UNK -0.0372 12 C10 2.0670 2.1490 -1.9170 C.3 1 UNK 0.0122 13 C11 2.3960 -0.8240 0.6880 C.3 1 UNK 0.0383 14 O 0.6940 1.4800 0.9700 O.2 1 UNK -0.2795 15 C12 0.4470 0.4370 1.5710 C.2 1 UNK 0.2002 16 N1 1.2020 -0.7220 1.5010 N.am 1 UNK -0.3137 17 H 1.3129 -3.0965 -0.1647 H 1 UNK 0.0621 18 H1 0.7129 -3.7506 -2.4291 H 1 UNK 0.0618 19 H2 1.0915 -2.2189 -4.2730 H 1 UNK 0.0618 20 H3 2.0735 -0.0378 -3.8559 H 1 UNK 0.0636 21 H4 4.5899 1.1676 -2.6304 H 1 UNK 0.0464 22 H5 4.7137 0.1580 -1.2000 H 1 UNK 0.0464 23 H6 5.8253 2.3677 -0.9526 H 1 UNK 0.0280 24 H7 4.5565 2.0658 0.2319 H 1 UNK 0.0280 25 H8 4.3721 4.3297 -0.5801 H 1 UNK 0.0266 26 H9 4.3168 3.7530 -2.2341 H 1 UNK 0.0266 27 H10 2.2928 3.2103 -0.0830 H 1 UNK 0.0280 28 H11 2.0851 4.2305 -1.5058 H 1 UNK 0.0280 29 H12 1.0284 1.9875 -1.7166 H 1 UNK 0.0464 30 H13 2.2162 2.3471 -2.9579 H 1 UNK 0.0464 31 H14 2.9023 0.1186 0.6841 H 1 UNK 0.0512 32 H15 3.0331 -1.5798 1.0975 H 1 UNK 0.0512 33 H16 -0.3892 0.4236 2.1757 H 1 UNK 0.1251 34 H17 0.9162 -1.5059 2.0236 H 1 UNK 0.1488 @BOND 1 5 6 ar 2 5 4 ar 3 6 1 ar 4 4 3 ar 5 12 7 1 6 12 11 1 7 1 7 1 8 1 2 ar 9 8 7 1 10 8 9 1 11 10 11 1 12 10 9 1 13 3 2 ar 14 2 13 1 15 13 16 1 16 14 15 2 17 16 15 am 18 3 17 1 19 4 18 1 20 5 19 1 21 6 20 1 22 8 21 1 23 8 22 1 24 9 23 1 25 9 24 1 26 10 25 1 27 10 26 1 28 11 27 1 29 11 28 1 30 12 29 1 31 12 30 1 32 13 31 1 33 13 32 1 34 15 33 1 35 16 34 1 @MOLECULE FDBF02026 22 22 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.2550 -0.3160 -1.7730 C.ar 1 UNK -0.0568 2 C1 2.0320 -1.2020 -0.7330 C.ar 1 UNK -0.0275 3 C2 1.4730 -2.4500 -0.9530 C.ar 1 UNK -0.0568 4 C3 1.1290 -2.8230 -2.2520 C.ar 1 UNK -0.0614 5 C4 1.3470 -1.9430 -3.3120 C.ar 1 UNK -0.0617 6 C5 1.9110 -0.6890 -3.0720 C.ar 1 UNK -0.0614 7 C6 3.3940 -1.7920 1.3550 C.3 1 UNK -0.0425 8 C7 2.3960 -0.8240 0.6880 C.3 1 UNK 0.0453 9 O 0.6940 1.4800 0.9700 O.2 1 UNK -0.2795 10 C8 0.4470 0.4370 1.5710 C.2 1 UNK 0.2004 11 N 1.2020 -0.7220 1.5010 N.am 1 UNK -0.3113 12 H 2.6712 0.6103 -1.5891 H 1 UNK 0.0621 13 H1 1.3129 -3.0965 -0.1647 H 1 UNK 0.0621 14 H2 0.7129 -3.7506 -2.4291 H 1 UNK 0.0618 15 H3 1.0915 -2.2189 -4.2730 H 1 UNK 0.0618 16 H4 2.0735 -0.0378 -3.8559 H 1 UNK 0.0618 17 H5 4.2755 -1.8661 0.7530 H 1 UNK 0.0251 18 H6 2.9445 -2.7584 1.4497 H 1 UNK 0.0251 19 H7 3.6545 -1.4232 2.3250 H 1 UNK 0.0251 20 H8 2.8869 0.1245 0.6223 H 1 UNK 0.0545 21 H9 -0.3892 0.4236 2.1757 H 1 UNK 0.1251 22 H10 0.9162 -1.5059 2.0236 H 1 UNK 0.1490 @BOND 1 5 6 ar 2 5 4 ar 3 6 1 ar 4 4 3 ar 5 1 2 ar 6 3 2 ar 7 2 8 1 8 8 7 1 9 8 11 1 10 9 10 2 11 11 10 am 12 1 12 1 13 3 13 1 14 4 14 1 15 5 15 1 16 6 16 1 17 7 17 1 18 7 18 1 19 7 19 1 20 8 20 1 21 10 21 1 22 11 22 1 @MOLECULE FDBF02027 24 24 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.7480 0.2640 2.4890 C.3 1 UNK -0.0396 2 O -4.5510 -1.4920 -0.0090 O.3 1 UNK -0.4916 3 C1 -2.0680 0.4690 1.7960 C.ar 1 UNK -0.0470 4 C2 -2.7070 -0.6140 1.2080 C.ar 1 UNK -0.0164 5 C3 -3.9310 -0.4230 0.5660 C.ar 1 UNK 0.1295 6 C4 -4.5030 0.8480 0.5180 C.ar 1 UNK 0.0390 7 C5 -3.8510 1.9290 1.1130 C.ar 1 UNK -0.0491 8 C6 -2.6280 1.7380 1.7550 C.ar 1 UNK -0.0580 9 O1 -5.8820 2.3210 -0.6690 O.co2 1 UNK -0.5445 10 C7 -5.7790 1.0690 -0.1480 C.2 1 UNK 0.0752 11 O2 -6.6860 0.2380 -0.2450 O.co2 1 UNK -0.5445 12 C8 -3.8420 -2.1740 -1.0410 C.3 1 UNK 0.0868 13 C9 -4.8390 -2.7780 -2.0080 C.3 1 UNK -0.0307 14 H -0.4678 -0.7667 2.4248 H 1 UNK 0.0278 15 H1 -0.8374 0.5459 3.5173 H 1 UNK 0.0278 16 H2 -0.0002 0.8669 2.0176 H 1 UNK 0.0278 17 H3 -2.2802 -1.5529 1.2454 H 1 UNK 0.0657 18 H4 -4.2740 2.8697 1.0778 H 1 UNK 0.0625 19 H5 -2.1428 2.5347 2.1965 H 1 UNK 0.0620 20 H6 -3.2119 -1.4827 -1.5606 H 1 UNK 0.0694 21 H7 -3.2380 -2.9474 -0.6144 H 1 UNK 0.0694 22 H8 -5.4404 -2.0011 -2.4318 H 1 UNK 0.0262 23 H9 -5.4664 -3.4707 -1.4871 H 1 UNK 0.0262 24 H10 -4.3145 -3.2889 -2.7883 H 1 UNK 0.0262 @BOND 1 13 12 1 2 12 2 1 3 9 10 ar 4 11 10 ar 5 10 6 1 6 2 5 1 7 6 5 ar 8 6 7 ar 9 5 4 ar 10 7 8 ar 11 4 3 ar 12 8 3 ar 13 3 1 1 14 1 14 1 15 1 15 1 16 1 16 1 17 4 17 1 18 7 18 1 19 8 19 1 20 12 20 1 21 12 21 1 22 13 22 1 23 13 23 1 24 13 24 1 @MOLECULE FDBF02028 25 25 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.7480 0.2640 2.4890 C.3 1 UNK 0.0122 2 C1 2.2550 -0.3160 -1.7730 C.ar 1 UNK -0.0568 3 C2 2.0320 -1.2020 -0.7330 C.ar 1 UNK -0.0275 4 C3 1.4730 -2.4500 -0.9530 C.ar 1 UNK -0.0568 5 C4 1.1290 -2.8230 -2.2520 C.ar 1 UNK -0.0614 6 C5 1.3470 -1.9430 -3.3120 C.ar 1 UNK -0.0617 7 C6 1.9110 -0.6890 -3.0720 C.ar 1 UNK -0.0614 8 C7 3.3940 -1.7920 1.3550 C.3 1 UNK -0.0425 9 C8 2.3960 -0.8240 0.6880 C.3 1 UNK 0.0455 10 O 0.6940 1.4800 0.9700 O.2 1 UNK -0.2761 11 C9 0.4470 0.4370 1.5710 C.2 1 UNK 0.2104 12 N 1.2020 -0.7220 1.5010 N.am 1 UNK -0.3090 13 H -1.3084 1.1750 2.5205 H 1 UNK 0.0322 14 H1 -0.4087 0.0197 3.4739 H 1 UNK 0.0322 15 H2 -1.3699 -0.5247 2.1201 H 1 UNK 0.0322 16 H3 2.6712 0.6103 -1.5891 H 1 UNK 0.0621 17 H4 1.3129 -3.0965 -0.1647 H 1 UNK 0.0621 18 H5 0.7129 -3.7506 -2.4291 H 1 UNK 0.0618 19 H6 1.0915 -2.2189 -4.2730 H 1 UNK 0.0618 20 H7 2.0735 -0.0378 -3.8559 H 1 UNK 0.0618 21 H8 4.2755 -1.8661 0.7530 H 1 UNK 0.0251 22 H9 2.9445 -2.7584 1.4497 H 1 UNK 0.0251 23 H10 3.6545 -1.4232 2.3250 H 1 UNK 0.0251 24 H11 2.8869 0.1245 0.6223 H 1 UNK 0.0545 25 H12 0.9162 -1.5059 2.0236 H 1 UNK 0.1493 @BOND 1 6 7 ar 2 6 5 ar 3 7 2 ar 4 5 4 ar 5 2 3 ar 6 4 3 ar 7 3 9 1 8 9 8 1 9 9 12 1 10 10 11 2 11 12 11 am 12 11 1 1 13 1 13 1 14 1 14 1 15 1 15 1 16 2 16 1 17 4 17 1 18 5 18 1 19 6 19 1 20 7 20 1 21 8 21 1 22 8 22 1 23 8 23 1 24 9 24 1 25 12 25 1 @MOLECULE FDBF02029 37 38 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.2550 -0.3160 -1.7730 C.ar 1 UNK 0.0347 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 -0.0551 4 C3 1.1290 -2.8230 -2.2520 C.ar 1 UNK -0.0613 5 C4 1.3470 -1.9430 -3.3120 C.ar 1 UNK -0.0600 6 C5 1.9110 -0.6890 -3.0720 C.ar 1 UNK -0.0403 7 C6 3.3940 -1.7920 1.3550 C.3 1 UNK -0.0424 8 N 2.8220 0.9450 -1.5510 N.pl3 1 UNK -0.3296 9 C7 4.2870 1.0490 -1.6110 C.3 1 UNK 0.0122 10 C8 4.7730 2.2480 -0.8000 C.3 1 UNK -0.0372 11 C9 4.0630 3.5290 -1.2190 C.3 1 UNK -0.0502 12 C10 2.5530 3.3530 -1.1110 C.3 1 UNK -0.0372 13 C11 2.0670 2.1490 -1.9170 C.3 1 UNK 0.0122 14 C12 2.3960 -0.8240 0.6880 C.3 1 UNK 0.0470 15 O 0.6940 1.4800 0.9700 O.2 1 UNK -0.2795 16 C13 0.4470 0.4370 1.5710 C.2 1 UNK 0.2004 17 N1 1.2020 -0.7220 1.5010 N.am 1 UNK -0.3113 18 H 1.3129 -3.0965 -0.1647 H 1 UNK 0.0621 19 H1 0.7129 -3.7506 -2.4291 H 1 UNK 0.0618 20 H2 1.0915 -2.2189 -4.2730 H 1 UNK 0.0618 21 H3 2.0735 -0.0378 -3.8559 H 1 UNK 0.0636 22 H4 4.2755 -1.8661 0.7530 H 1 UNK 0.0251 23 H5 2.9445 -2.7584 1.4497 H 1 UNK 0.0251 24 H6 3.6545 -1.4232 2.3250 H 1 UNK 0.0251 25 H7 4.5899 1.1676 -2.6304 H 1 UNK 0.0464 26 H8 4.7137 0.1580 -1.2000 H 1 UNK 0.0464 27 H9 5.8253 2.3677 -0.9526 H 1 UNK 0.0280 28 H10 4.5565 2.0658 0.2319 H 1 UNK 0.0280 29 H11 4.3721 4.3297 -0.5801 H 1 UNK 0.0266 30 H12 4.3168 3.7530 -2.2341 H 1 UNK 0.0266 31 H13 2.2928 3.2103 -0.0830 H 1 UNK 0.0280 32 H14 2.0851 4.2305 -1.5058 H 1 UNK 0.0280 33 H15 1.0284 1.9875 -1.7166 H 1 UNK 0.0464 34 H16 2.2162 2.3471 -2.9579 H 1 UNK 0.0464 35 H17 2.8869 0.1245 0.6223 H 1 UNK 0.0546 36 H18 -0.3892 0.4236 2.1757 H 1 UNK 0.1251 37 H19 0.9162 -1.5059 2.0236 H 1 UNK 0.1490 @BOND 1 5 6 ar 2 5 4 ar 3 6 1 ar 4 4 3 ar 5 13 8 1 6 13 12 1 7 1 8 1 8 1 2 ar 9 9 8 1 10 9 10 1 11 11 12 1 12 11 10 1 13 3 2 ar 14 2 14 1 15 14 7 1 16 14 17 1 17 15 16 2 18 17 16 am 19 3 18 1 20 4 19 1 21 5 20 1 22 6 21 1 23 7 22 1 24 7 23 1 25 7 24 1 26 9 25 1 27 9 26 1 28 10 27 1 29 10 28 1 30 11 29 1 31 11 30 1 32 12 31 1 33 12 32 1 34 13 33 1 35 13 34 1 36 14 35 1 37 16 36 1 38 17 37 1 @MOLECULE FDBF02030 37 38 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.7480 0.2640 2.4890 C.3 1 UNK 0.0122 2 C1 2.2550 -0.3160 -1.7730 C.ar 1 UNK 0.0344 3 C2 2.0320 -1.2020 -0.7330 C.ar 1 UNK -0.0093 4 C3 1.4730 -2.4500 -0.9530 C.ar 1 UNK -0.0553 5 C4 1.1290 -2.8230 -2.2520 C.ar 1 UNK -0.0613 6 C5 1.3470 -1.9430 -3.3120 C.ar 1 UNK -0.0600 7 C6 1.9110 -0.6890 -3.0720 C.ar 1 UNK -0.0403 8 N 2.8220 0.9450 -1.5510 N.pl3 1 UNK -0.3296 9 C7 4.2870 1.0490 -1.6110 C.3 1 UNK 0.0122 10 C8 4.7730 2.2480 -0.8000 C.3 1 UNK -0.0372 11 C9 4.0630 3.5290 -1.2190 C.3 1 UNK -0.0502 12 C10 2.5530 3.3530 -1.1110 C.3 1 UNK -0.0372 13 C11 2.0670 2.1490 -1.9170 C.3 1 UNK 0.0122 14 C12 2.3960 -0.8240 0.6880 C.3 1 UNK 0.0386 15 O 0.6940 1.4800 0.9700 O.2 1 UNK -0.2761 16 C13 0.4470 0.4370 1.5710 C.2 1 UNK 0.2102 17 N1 1.2020 -0.7220 1.5010 N.am 1 UNK -0.3114 18 H -1.3084 1.1750 2.5205 H 1 UNK 0.0322 19 H1 -0.4087 0.0197 3.4739 H 1 UNK 0.0322 20 H2 -1.3699 -0.5247 2.1201 H 1 UNK 0.0322 21 H3 1.3129 -3.0965 -0.1647 H 1 UNK 0.0621 22 H4 0.7129 -3.7506 -2.4291 H 1 UNK 0.0618 23 H5 1.0915 -2.2189 -4.2730 H 1 UNK 0.0618 24 H6 2.0735 -0.0378 -3.8559 H 1 UNK 0.0636 25 H7 4.5899 1.1676 -2.6304 H 1 UNK 0.0464 26 H8 4.7137 0.1580 -1.2000 H 1 UNK 0.0464 27 H9 5.8253 2.3677 -0.9526 H 1 UNK 0.0280 28 H10 4.5565 2.0658 0.2319 H 1 UNK 0.0280 29 H11 4.3721 4.3297 -0.5801 H 1 UNK 0.0266 30 H12 4.3168 3.7530 -2.2341 H 1 UNK 0.0266 31 H13 2.2928 3.2103 -0.0830 H 1 UNK 0.0280 32 H14 2.0851 4.2305 -1.5058 H 1 UNK 0.0280 33 H15 1.0284 1.9875 -1.7166 H 1 UNK 0.0464 34 H16 2.2162 2.3471 -2.9579 H 1 UNK 0.0464 35 H17 2.9023 0.1186 0.6841 H 1 UNK 0.0512 36 H18 3.0331 -1.5798 1.0975 H 1 UNK 0.0512 37 H19 0.9162 -1.5059 2.0236 H 1 UNK 0.1490 @BOND 1 6 7 ar 2 6 5 ar 3 7 2 ar 4 5 4 ar 5 13 8 1 6 13 12 1 7 2 8 1 8 2 3 ar 9 9 8 1 10 9 10 1 11 11 12 1 12 11 10 1 13 4 3 ar 14 3 14 1 15 14 17 1 16 15 16 2 17 17 16 am 18 16 1 1 19 1 18 1 20 1 19 1 21 1 20 1 22 4 21 1 23 5 22 1 24 6 23 1 25 7 24 1 26 9 25 1 27 9 26 1 28 10 27 1 29 10 28 1 30 11 29 1 31 11 30 1 32 12 31 1 33 12 32 1 34 13 33 1 35 13 34 1 36 14 35 1 37 14 36 1 38 17 37 1 @MOLECULE FDBF02031 40 41 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.7480 0.2640 2.4890 C.3 1 UNK 0.0122 2 C1 2.2550 -0.3160 -1.7730 C.ar 1 UNK 0.0347 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 -0.0551 5 C4 1.1290 -2.8230 -2.2520 C.ar 1 UNK -0.0613 6 C5 1.3470 -1.9430 -3.3120 C.ar 1 UNK -0.0600 7 C6 1.9110 -0.6890 -3.0720 C.ar 1 UNK -0.0403 8 C7 3.3940 -1.7920 1.3550 C.3 1 UNK -0.0424 9 N 2.8220 0.9450 -1.5510 N.pl3 1 UNK -0.3296 10 C8 4.2870 1.0490 -1.6110 C.3 1 UNK 0.0122 11 C9 4.7730 2.2480 -0.8000 C.3 1 UNK -0.0372 12 C10 4.0630 3.5290 -1.2190 C.3 1 UNK -0.0502 13 C11 2.5530 3.3530 -1.1110 C.3 1 UNK -0.0372 14 C12 2.0670 2.1490 -1.9170 C.3 1 UNK 0.0122 15 C13 2.3960 -0.8240 0.6880 C.3 1 UNK 0.0473 16 O 0.6940 1.4800 0.9700 O.2 1 UNK -0.2761 17 C14 0.4470 0.4370 1.5710 C.2 1 UNK 0.2104 18 N1 1.2020 -0.7220 1.5010 N.am 1 UNK -0.3089 19 H -1.3084 1.1750 2.5205 H 1 UNK 0.0322 20 H1 -0.4087 0.0197 3.4739 H 1 UNK 0.0322 21 H2 -1.3699 -0.5247 2.1201 H 1 UNK 0.0322 22 H3 1.3129 -3.0965 -0.1647 H 1 UNK 0.0621 23 H4 0.7129 -3.7506 -2.4291 H 1 UNK 0.0618 24 H5 1.0915 -2.2189 -4.2730 H 1 UNK 0.0618 25 H6 2.0735 -0.0378 -3.8559 H 1 UNK 0.0636 26 H7 4.2755 -1.8661 0.7530 H 1 UNK 0.0251 27 H8 2.9445 -2.7584 1.4497 H 1 UNK 0.0251 28 H9 3.6545 -1.4232 2.3250 H 1 UNK 0.0251 29 H10 4.5899 1.1676 -2.6304 H 1 UNK 0.0464 30 H11 4.7137 0.1580 -1.2000 H 1 UNK 0.0464 31 H12 5.8253 2.3677 -0.9526 H 1 UNK 0.0280 32 H13 4.5565 2.0658 0.2319 H 1 UNK 0.0280 33 H14 4.3721 4.3297 -0.5801 H 1 UNK 0.0266 34 H15 4.3168 3.7530 -2.2341 H 1 UNK 0.0266 35 H16 2.2928 3.2103 -0.0830 H 1 UNK 0.0280 36 H17 2.0851 4.2305 -1.5058 H 1 UNK 0.0280 37 H18 1.0284 1.9875 -1.7166 H 1 UNK 0.0464 38 H19 2.2162 2.3471 -2.9579 H 1 UNK 0.0464 39 H20 2.8869 0.1245 0.6223 H 1 UNK 0.0546 40 H21 0.9162 -1.5059 2.0236 H 1 UNK 0.1493 @BOND 1 6 7 ar 2 6 5 ar 3 7 2 ar 4 5 4 ar 5 14 9 1 6 14 13 1 7 2 9 1 8 2 3 ar 9 10 9 1 10 10 11 1 11 12 13 1 12 12 11 1 13 4 3 ar 14 3 15 1 15 15 8 1 16 15 18 1 17 16 17 2 18 18 17 am 19 17 1 1 20 1 19 1 21 1 20 1 22 1 21 1 23 4 22 1 24 5 23 1 25 6 24 1 26 7 25 1 27 8 26 1 28 8 27 1 29 8 28 1 30 10 29 1 31 10 30 1 32 11 31 1 33 11 32 1 34 12 33 1 35 12 34 1 36 13 35 1 37 13 36 1 38 14 37 1 39 14 38 1 40 15 39 1 41 18 40 1 @MOLECULE FDBF02033 27 27 0 0 0 SMALL GASTEIGER @ATOM 1 N 0.7110 -0.8270 0.3010 N.4 1 UNK 0.2270 2 C 0.1640 0.1120 -0.6820 C.3 1 UNK -0.0329 3 C1 -1.2940 -0.2290 -1.0120 C.3 1 UNK 0.0005 4 C2 -2.2160 -0.2610 0.2330 C.3 1 UNK 0.0660 5 C3 -1.5310 -1.1370 1.3130 C.3 1 UNK 0.0005 6 C4 -0.0580 -0.7790 1.5480 C.3 1 UNK -0.0329 7 O -2.9510 1.9320 -0.2040 O.3 1 UNK -0.4647 8 C5 -2.3440 1.1610 0.7430 C.2 1 UNK 0.3106 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 0.0897 11 C7 -3.8170 4.0220 -0.9980 C.3 1 UNK -0.0306 12 H 1.6811 -0.5798 0.4963 H 1 UNK 0.2013 13 H1 0.6562 -1.7709 -0.0817 H 1 UNK 0.2013 14 H2 0.2101 1.1036 -0.2827 H 1 UNK 0.0814 15 H3 0.7427 0.0432 -1.5794 H 1 UNK 0.0814 16 H4 -1.3199 -1.1919 -1.4780 H 1 UNK 0.0325 17 H5 -1.6605 0.5425 -1.6565 H 1 UNK 0.0325 18 H6 -3.1813 -0.6598 0.0003 H 1 UNK 0.0417 19 H7 -1.5857 -2.1599 1.0040 H 1 UNK 0.0325 20 H8 -2.0478 -0.9628 2.2336 H 1 UNK 0.0325 21 H9 -0.0007 0.2092 1.9542 H 1 UNK 0.0814 22 H10 0.3575 -1.4940 2.2269 H 1 UNK 0.0814 23 H11 -3.7475 3.3717 1.0253 H 1 UNK 0.0694 24 H12 -2.1885 3.7599 0.3469 H 1 UNK 0.0694 25 H13 -4.7647 3.5648 -1.1921 H 1 UNK 0.0262 26 H14 -3.2039 3.9572 -1.8725 H 1 UNK 0.0262 27 H15 -3.9631 5.0502 -0.7402 H 1 UNK 0.0262 @BOND 1 3 2 1 2 3 4 1 3 11 10 1 4 2 1 1 5 7 10 1 6 7 8 1 7 4 8 1 8 4 5 1 9 1 6 1 10 8 9 2 11 5 6 1 12 1 12 1 13 1 13 1 14 2 14 1 15 2 15 1 16 3 16 1 17 3 17 1 18 4 18 1 19 5 19 1 20 5 20 1 21 6 21 1 22 6 22 1 23 10 23 1 24 10 24 1 25 11 25 1 26 11 26 1 27 11 27 1 @MOLECULE FDBF02035 36 37 0 0 0 SMALL GASTEIGER @ATOM 1 N 0.7110 -0.8270 0.3010 N.4 1 UNK 0.2355 2 C 0.1640 0.1120 -0.6820 C.3 1 UNK -0.0319 3 C1 -1.2940 -0.2290 -1.0120 C.3 1 UNK -0.0123 4 C2 -2.2160 -0.2610 0.2330 C.3 1 UNK -0.0434 5 C3 -1.5310 -1.1370 1.3130 C.3 1 UNK -0.0123 6 C4 -0.0580 -0.7790 1.5480 C.3 1 UNK -0.0319 7 N1 8.4560 0.4030 0.2350 N.pl3 1 UNK -0.3580 8 C5 4.4030 -0.3570 -0.4740 C.ar 1 UNK -0.0422 9 C6 4.8780 0.9430 -0.5620 C.ar 1 UNK -0.0567 10 C7 6.2290 1.1960 -0.3260 C.ar 1 UNK -0.0408 11 C8 7.0900 0.1470 -0.0040 C.ar 1 UNK 0.0246 12 C9 6.5990 -1.1570 0.0810 C.ar 1 UNK -0.0408 13 C10 5.2480 -1.4100 -0.1560 C.ar 1 UNK -0.0567 14 C11 2.9420 -0.6310 -0.7290 C.3 1 UNK 0.0127 15 C12 2.1220 -0.5380 0.5580 C.3 1 UNK -0.0278 16 H 0.6391 -1.7690 -0.0835 H 1 UNK 0.2033 17 H1 0.2101 1.1036 -0.2827 H 1 UNK 0.0814 18 H2 0.7427 0.0432 -1.5794 H 1 UNK 0.0814 19 H3 -1.3199 -1.1919 -1.4780 H 1 UNK 0.0317 20 H4 -1.6605 0.5425 -1.6565 H 1 UNK 0.0317 21 H5 -3.1645 -0.6818 -0.0281 H 1 UNK 0.0269 22 H6 -2.3750 0.7300 0.6037 H 1 UNK 0.0269 23 H7 -1.5857 -2.1599 1.0040 H 1 UNK 0.0317 24 H8 -2.0478 -0.9628 2.2336 H 1 UNK 0.0317 25 H9 -0.0007 0.2092 1.9542 H 1 UNK 0.0814 26 H10 0.3575 -1.4940 2.2269 H 1 UNK 0.0814 27 H11 8.8023 1.3226 0.1751 H 1 UNK 0.1423 28 H12 9.0633 -0.3379 0.4618 H 1 UNK 0.1423 29 H13 4.2374 1.7163 -0.8000 H 1 UNK 0.0621 30 H14 6.5919 2.1600 -0.3896 H 1 UNK 0.0636 31 H15 7.2355 -1.9336 0.3191 H 1 UNK 0.0636 32 H16 4.8803 -2.3723 -0.0953 H 1 UNK 0.0621 33 H17 2.8387 -1.6148 -1.1369 H 1 UNK 0.0365 34 H18 2.5767 0.1054 -1.4140 H 1 UNK 0.0365 35 H19 2.2097 0.4504 0.9585 H 1 UNK 0.0818 36 H20 2.4968 -1.2585 1.2546 H 1 UNK 0.0818 @BOND 1 3 2 1 2 3 4 1 3 14 8 1 4 14 15 1 5 2 1 1 6 9 8 ar 7 9 10 ar 8 8 13 ar 9 10 11 ar 10 13 12 ar 11 11 12 ar 12 11 7 1 13 4 5 1 14 1 15 1 15 1 6 1 16 5 6 1 17 1 16 1 18 2 17 1 19 2 18 1 20 3 19 1 21 3 20 1 22 4 21 1 23 4 22 1 24 5 23 1 25 5 24 1 26 6 25 1 27 6 26 1 28 7 27 1 29 7 28 1 30 9 29 1 31 10 30 1 32 12 31 1 33 13 32 1 34 14 33 1 35 14 34 1 36 15 35 1 37 15 36 1 @MOLECULE FDBF02036 29 31 0 0 0 SMALL GASTEIGER @ATOM 1 N 2.7390 0.0000 -0.0000 N.4 1 UNK 0.2229 2 C 1.2770 -0.0030 0.0050 C.3 1 UNK -0.0127 3 C1 0.7530 -0.7580 -1.2360 C.3 1 UNK -0.0041 4 C2 -0.7870 -0.7570 -1.2440 C.3 1 UNK -0.0352 5 C3 -1.3010 -1.4460 0.0320 C.3 1 UNK -0.0469 6 C4 -0.7950 -0.6960 1.2760 C.3 1 UNK -0.0352 7 C5 0.7440 -0.6970 1.2780 C.3 1 UNK -0.0041 8 C6 -1.3010 0.7560 1.2320 C.3 1 UNK -0.0469 9 C7 -0.7880 1.4560 -0.0370 C.3 1 UNK -0.0352 10 C8 0.7520 1.4500 -0.0320 C.3 1 UNK -0.0041 11 C9 -1.2920 0.6950 -1.2750 C.3 1 UNK -0.0469 12 H 3.0811 -0.9606 0.0245 H 1 UNK 0.1999 13 H1 3.0808 0.5036 0.8185 H 1 UNK 0.1999 14 H2 3.0752 0.4591 -0.8465 H 1 UNK 0.1999 15 H3 1.1062 -1.7677 -1.2114 H 1 UNK 0.0325 16 H4 1.1084 -0.2697 -2.1193 H 1 UNK 0.0325 17 H5 -1.1440 -1.2816 -2.1056 H 1 UNK 0.0303 18 H6 -0.9454 -2.4548 0.0576 H 1 UNK 0.0271 19 H7 -2.3710 -1.4380 0.0285 H 1 UNK 0.0271 20 H8 -1.1568 -1.1779 2.1602 H 1 UNK 0.0303 21 H9 1.0971 -0.1725 2.1412 H 1 UNK 0.0325 22 H10 1.0935 -1.7081 1.2981 H 1 UNK 0.0325 23 H11 -0.9456 1.2809 2.0940 H 1 UNK 0.0271 24 H12 -2.3710 0.7539 1.2226 H 1 UNK 0.0271 25 H13 -1.1458 2.4641 -0.0621 H 1 UNK 0.0303 26 H14 1.1107 1.9335 -0.9165 H 1 UNK 0.0325 27 H15 1.1015 1.9710 0.8348 H 1 UNK 0.0325 28 H16 -2.3620 0.6976 -1.2808 H 1 UNK 0.0271 29 H17 -0.9222 1.1758 -2.1564 H 1 UNK 0.0271 @BOND 1 1 2 1 2 2 3 1 3 2 7 1 4 2 10 1 5 3 4 1 6 4 5 1 7 4 11 1 8 5 6 1 9 6 7 1 10 6 8 1 11 8 9 1 12 9 10 1 13 9 11 1 14 1 12 1 15 1 13 1 16 1 14 1 17 3 15 1 18 3 16 1 19 4 17 1 20 5 18 1 21 5 19 1 22 6 20 1 23 7 21 1 24 7 22 1 25 8 23 1 26 8 24 1 27 9 25 1 28 10 26 1 29 10 27 1 30 11 28 1 31 11 29 1 @MOLECULE FDBF02037 22 22 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.4740 0.8460 1.5960 C.3 1 UNK -0.0254 2 O 4.1470 1.8260 0.8400 O.2 1 UNK -0.2970 3 C1 3.7080 0.7600 0.4260 C.2 1 UNK 0.1392 4 C2 2.2350 0.4110 0.3560 C.3 1 UNK 0.0233 5 C3 2.2990 -1.1150 0.1830 C.3 1 UNK -0.0166 6 C4 3.5620 -1.3360 -0.6600 C.3 1 UNK 0.0626 7 C5 4.5820 -0.3550 -0.0860 C.3 1 UNK 0.0322 8 O1 4.0190 -2.6710 -0.5130 O.3 1 UNK -0.3913 9 C6 1.4300 2.3220 1.8870 C.2 1 UNK -0.0904 10 C7 0.5430 3.2130 1.4190 C.2 1 UNK -0.1026 11 H 1.9258 0.3642 2.4378 H 1 UNK 0.0314 12 H1 0.4574 0.5686 1.4101 H 1 UNK 0.0314 13 H2 1.7004 0.9076 -0.4266 H 1 UNK 0.0381 14 H3 2.3838 -1.6028 1.1316 H 1 UNK 0.0297 15 H4 1.4199 -1.5163 -0.2763 H 1 UNK 0.0297 16 H5 3.3925 -1.1790 -1.7048 H 1 UNK 0.0597 17 H6 5.2512 -0.0050 -0.8440 H 1 UNK 0.0367 18 H7 5.2109 -0.7841 0.6658 H 1 UNK 0.0367 19 H8 4.1852 -2.8544 0.4249 H 1 UNK 0.2098 20 H9 2.1621 2.6887 2.5151 H 1 UNK 0.0566 21 H10 -0.2124 2.9057 0.7865 H 1 UNK 0.0532 22 H11 0.6160 4.2057 1.6915 H 1 UNK 0.0532 @BOND 1 6 8 1 2 6 7 1 3 6 5 1 4 7 3 1 5 5 4 1 6 4 3 1 7 4 1 1 8 3 2 2 9 10 9 2 10 1 9 1 11 1 11 1 12 1 12 1 13 4 13 1 14 5 14 1 15 5 15 1 16 6 16 1 17 7 17 1 18 7 18 1 19 8 19 1 20 9 20 1 21 10 21 1 22 10 22 1 @MOLECULE FDBF02038 26 26 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.4740 0.8460 1.5960 C.3 1 UNK -0.0249 2 O 4.1470 1.8260 0.8400 O.2 1 UNK -0.2970 3 C1 3.7080 0.7600 0.4260 C.2 1 UNK 0.1398 4 C2 2.2350 0.4110 0.3560 C.3 1 UNK 0.0296 5 C3 2.2990 -1.1150 0.1830 C.3 1 UNK 0.0130 6 C4 3.5620 -1.3360 -0.6600 C.3 1 UNK 0.0688 7 C5 4.5820 -0.3550 -0.0860 C.3 1 UNK 0.0327 8 O1 4.0190 -2.6710 -0.5130 O.3 1 UNK -0.3908 9 C6 1.4300 2.3220 1.8870 C.2 1 UNK -0.0904 10 C7 0.5430 3.2130 1.4190 C.2 1 UNK -0.1026 11 C8 1.0680 -1.6730 -0.4550 C.2 1 UNK -0.0849 12 C9 0.2890 -2.6050 0.1140 C.2 1 UNK -0.1023 13 H 1.9258 0.3642 2.4378 H 1 UNK 0.0314 14 H1 0.4574 0.5686 1.4101 H 1 UNK 0.0314 15 H2 1.7004 0.9076 -0.4266 H 1 UNK 0.0387 16 H3 2.3448 -1.6305 1.1195 H 1 UNK 0.0375 17 H4 3.3925 -1.1790 -1.7048 H 1 UNK 0.0603 18 H5 5.2512 -0.0050 -0.8440 H 1 UNK 0.0367 19 H6 5.2109 -0.7841 0.6658 H 1 UNK 0.0367 20 H7 4.1852 -2.8544 0.4249 H 1 UNK 0.2098 21 H8 2.1621 2.6887 2.5151 H 1 UNK 0.0566 22 H9 -0.2124 2.9057 0.7865 H 1 UNK 0.0532 23 H10 0.6160 4.2057 1.6915 H 1 UNK 0.0532 24 H11 0.8018 -1.3207 -1.3878 H 1 UNK 0.0570 25 H12 0.5276 -2.9780 1.0462 H 1 UNK 0.0532 26 H13 -0.5490 -2.9491 -0.3804 H 1 UNK 0.0532 @BOND 1 6 8 1 2 6 7 1 3 6 5 1 4 11 12 2 5 11 5 1 6 7 3 1 7 5 4 1 8 4 3 1 9 4 1 1 10 3 2 2 11 10 9 2 12 1 9 1 13 1 13 1 14 1 14 1 15 4 15 1 16 5 16 1 17 6 17 1 18 7 18 1 19 7 19 1 20 8 20 1 21 9 21 1 22 10 22 1 23 10 23 1 24 11 24 1 25 12 25 1 26 12 26 1 @MOLECULE FDBF02039 25 25 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.4740 0.8460 1.5960 C.3 1 UNK -0.0252 2 C1 -0.5860 2.8550 0.4970 C.3 1 UNK -0.0468 3 C2 1.4300 2.3220 1.8870 C.2 1 UNK -0.0875 4 C3 0.5430 3.2130 1.4190 C.2 1 UNK -0.0910 5 O 4.1470 1.8260 0.8400 O.2 1 UNK -0.2970 6 C4 3.7080 0.7600 0.4260 C.2 1 UNK 0.1392 7 C5 2.2350 0.4110 0.3560 C.3 1 UNK 0.0233 8 C6 2.2990 -1.1150 0.1830 C.3 1 UNK -0.0166 9 C7 3.5620 -1.3360 -0.6600 C.3 1 UNK 0.0626 10 C8 4.5820 -0.3550 -0.0860 C.3 1 UNK 0.0322 11 O1 4.0190 -2.6710 -0.5130 O.3 1 UNK -0.3913 12 H 1.9258 0.3642 2.4378 H 1 UNK 0.0314 13 H1 0.4574 0.5686 1.4101 H 1 UNK 0.0314 14 H2 -1.1511 3.7340 0.2670 H 1 UNK 0.0272 15 H3 -1.2210 2.1371 0.9727 H 1 UNK 0.0272 16 H4 -0.1908 2.4386 -0.4059 H 1 UNK 0.0272 17 H5 2.1621 2.6887 2.5151 H 1 UNK 0.0569 18 H6 0.6423 4.1985 1.7088 H 1 UNK 0.0566 19 H7 1.7004 0.9076 -0.4266 H 1 UNK 0.0381 20 H8 2.3838 -1.6028 1.1316 H 1 UNK 0.0297 21 H9 1.4199 -1.5163 -0.2763 H 1 UNK 0.0297 22 H10 3.3925 -1.1790 -1.7048 H 1 UNK 0.0597 23 H11 5.2512 -0.0050 -0.8440 H 1 UNK 0.0367 24 H12 5.2109 -0.7841 0.6658 H 1 UNK 0.0367 25 H13 4.1852 -2.8544 0.4249 H 1 UNK 0.2098 @BOND 1 9 11 1 2 9 10 1 3 9 8 1 4 10 6 1 5 8 7 1 6 7 6 1 7 7 1 1 8 6 5 2 9 2 4 1 10 4 3 2 11 1 3 1 12 1 12 1 13 1 13 1 14 2 14 1 15 2 15 1 16 2 16 1 17 3 17 1 18 4 18 1 19 7 19 1 20 8 20 1 21 8 21 1 22 9 22 1 23 10 23 1 24 10 24 1 25 11 25 1 @MOLECULE FDBF02040 28 28 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.5350 3.5860 -0.8520 C.3 1 UNK -0.0618 2 C1 1.4740 0.8460 1.5960 C.3 1 UNK -0.0251 3 O 4.1470 1.8260 0.8400 O.2 1 UNK -0.2970 4 C2 3.7080 0.7600 0.4260 C.2 1 UNK 0.1392 5 C3 2.2350 0.4110 0.3560 C.3 1 UNK 0.0233 6 C4 2.2990 -1.1150 0.1830 C.3 1 UNK -0.0166 7 C5 3.5620 -1.3360 -0.6600 C.3 1 UNK 0.0626 8 C6 4.5820 -0.3550 -0.0860 C.3 1 UNK 0.0322 9 O1 4.0190 -2.6710 -0.5130 O.3 1 UNK -0.3913 10 C7 1.4300 2.3220 1.8870 C.2 1 UNK -0.0873 11 C8 0.5430 3.2130 1.4190 C.2 1 UNK -0.0882 12 C9 -0.5860 2.8550 0.4970 C.3 1 UNK -0.0376 13 H -1.3662 3.2827 -1.4536 H 1 UNK 0.0233 14 H1 0.3773 3.3425 -1.3554 H 1 UNK 0.0233 15 H2 -0.5805 4.6423 -0.6872 H 1 UNK 0.0233 16 H3 1.9258 0.3642 2.4378 H 1 UNK 0.0314 17 H4 0.4574 0.5686 1.4101 H 1 UNK 0.0314 18 H5 1.7004 0.9076 -0.4266 H 1 UNK 0.0381 19 H6 2.3838 -1.6028 1.1316 H 1 UNK 0.0297 20 H7 1.4199 -1.5163 -0.2763 H 1 UNK 0.0297 21 H8 3.3925 -1.1790 -1.7048 H 1 UNK 0.0597 22 H9 5.2512 -0.0050 -0.8440 H 1 UNK 0.0367 23 H10 5.2109 -0.7841 0.6658 H 1 UNK 0.0367 24 H11 4.1852 -2.8544 0.4249 H 1 UNK 0.2098 25 H12 2.1621 2.6887 2.5151 H 1 UNK 0.0569 26 H13 0.6423 4.1985 1.7088 H 1 UNK 0.0569 27 H14 -0.5505 1.8017 0.3122 H 1 UNK 0.0305 28 H15 -1.4923 3.1537 0.9810 H 1 UNK 0.0305 @BOND 1 1 12 1 2 7 9 1 3 7 8 1 4 7 6 1 5 8 4 1 6 6 5 1 7 5 4 1 8 5 2 1 9 4 3 2 10 12 11 1 11 11 10 2 12 2 10 1 13 1 13 1 14 1 14 1 15 1 15 1 16 2 16 1 17 2 17 1 18 5 18 1 19 6 19 1 20 6 20 1 21 7 21 1 22 8 22 1 23 8 23 1 24 9 24 1 25 10 25 1 26 11 26 1 27 12 27 1 28 12 28 1 @MOLECULE FDBF02041 29 29 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.4740 0.8460 1.5960 C.3 1 UNK -0.0246 2 O 4.1470 1.8260 0.8400 O.2 1 UNK -0.2970 3 C1 3.7080 0.7600 0.4260 C.2 1 UNK 0.1398 4 C2 2.2350 0.4110 0.3560 C.3 1 UNK 0.0296 5 C3 2.2990 -1.1150 0.1830 C.3 1 UNK 0.0130 6 C4 3.5620 -1.3360 -0.6600 C.3 1 UNK 0.0688 7 C5 4.5820 -0.3550 -0.0860 C.3 1 UNK 0.0327 8 O1 4.0190 -2.6710 -0.5130 O.3 1 UNK -0.3908 9 C6 1.4300 2.3220 1.8870 C.2 1 UNK -0.0875 10 C7 0.5430 3.2130 1.4190 C.2 1 UNK -0.0910 11 C8 1.0680 -1.6730 -0.4550 C.2 1 UNK -0.0849 12 C9 0.2890 -2.6050 0.1140 C.2 1 UNK -0.1023 13 C10 -0.5860 2.8550 0.4970 C.3 1 UNK -0.0468 14 H 1.9258 0.3642 2.4378 H 1 UNK 0.0314 15 H1 0.4574 0.5686 1.4101 H 1 UNK 0.0314 16 H2 1.7004 0.9076 -0.4266 H 1 UNK 0.0387 17 H3 2.3448 -1.6305 1.1195 H 1 UNK 0.0375 18 H4 3.3925 -1.1790 -1.7048 H 1 UNK 0.0603 19 H5 5.2512 -0.0050 -0.8440 H 1 UNK 0.0367 20 H6 5.2109 -0.7841 0.6658 H 1 UNK 0.0367 21 H7 4.1852 -2.8544 0.4249 H 1 UNK 0.2098 22 H8 2.1621 2.6887 2.5151 H 1 UNK 0.0569 23 H9 0.6423 4.1985 1.7088 H 1 UNK 0.0566 24 H10 0.8018 -1.3207 -1.3878 H 1 UNK 0.0570 25 H11 0.5276 -2.9780 1.0462 H 1 UNK 0.0532 26 H12 -0.5490 -2.9491 -0.3804 H 1 UNK 0.0532 27 H13 -0.5575 1.8058 0.2889 H 1 UNK 0.0272 28 H14 -0.4875 3.4027 -0.4169 H 1 UNK 0.0272 29 H15 -1.5178 3.1012 0.9618 H 1 UNK 0.0272 @BOND 1 6 8 1 2 6 7 1 3 6 5 1 4 11 12 2 5 11 5 1 6 7 3 1 7 5 4 1 8 4 3 1 9 4 1 1 10 3 2 2 11 13 10 1 12 10 9 2 13 1 9 1 14 1 14 1 15 1 15 1 16 4 16 1 17 5 17 1 18 6 18 1 19 7 19 1 20 7 20 1 21 8 21 1 22 9 22 1 23 10 23 1 24 11 24 1 25 12 25 1 26 12 26 1 27 13 27 1 28 13 28 1 29 13 29 1 @MOLECULE FDBF02042 18 18 0 0 0 SMALL GASTEIGER @ATOM 1 S 2.4730 0.1520 -0.9860 S.3 1 UNK -0.0207 2 O 2.7430 -0.9590 -1.8790 O.3 1 UNK -0.2667 3 O1 1.5150 1.1820 -1.3390 O.3 1 UNK -0.2667 4 N 3.9400 0.8810 -0.5370 N.3 1 UNK -0.1862 5 C 3.9070 1.9420 0.5110 C.3 1 UNK 0.0199 6 C1 5.0190 1.5740 1.4850 C.3 1 UNK -0.0374 7 C2 6.0120 0.8280 0.6150 C.3 1 UNK -0.0374 8 C3 5.1040 -0.0090 -0.2720 C.3 1 UNK 0.0199 9 H 1.9066 -1.3771 -2.1370 H 1 UNK 0.2433 10 H1 0.6759 0.7687 -1.5960 H 1 UNK 0.2433 11 H2 2.9596 1.9493 1.0082 H 1 UNK 0.0444 12 H3 4.0447 2.9188 0.0965 H 1 UNK 0.0444 13 H4 4.6496 0.9468 2.2693 H 1 UNK 0.0278 14 H5 5.4465 2.4247 1.9733 H 1 UNK 0.0278 15 H6 6.6033 1.5050 0.0345 H 1 UNK 0.0278 16 H7 6.7180 0.2484 1.1723 H 1 UNK 0.0278 17 H8 5.5987 -0.2701 -1.1842 H 1 UNK 0.0444 18 H9 4.8199 -0.9337 0.1852 H 1 UNK 0.0444 @BOND 1 2 1 1 2 3 1 1 3 1 4 1 4 4 8 1 5 4 5 1 6 8 7 1 7 5 6 1 8 7 6 1 9 2 9 1 10 3 10 1 11 5 11 1 12 5 12 1 13 6 13 1 14 6 14 1 15 7 15 1 16 7 16 1 17 8 17 1 18 8 18 1 @MOLECULE FDBF02043 20 20 0 0 0 SMALL GASTEIGER @ATOM 1 S 2.4730 0.1520 -0.9860 S.O2 1 UNK 0.0290 2 O 2.7430 -0.9590 -1.8790 O.2 1 UNK -0.1583 3 O1 1.5150 1.1820 -1.3390 O.2 1 UNK -0.1583 4 N 3.9400 0.8810 -0.5370 N.3 1 UNK -0.1814 5 C 3.9070 1.9420 0.5110 C.3 1 UNK 0.0202 6 C1 5.0190 1.5740 1.4850 C.3 1 UNK -0.0374 7 C2 6.0120 0.8280 0.6150 C.3 1 UNK -0.0374 8 C3 5.1040 -0.0090 -0.2720 C.3 1 UNK 0.0202 9 C4 1.9850 -0.5240 0.5830 C.3 1 UNK 0.0707 10 H 2.9596 1.9493 1.0082 H 1 UNK 0.0444 11 H1 4.0447 2.9188 0.0965 H 1 UNK 0.0444 12 H2 4.6496 0.9468 2.2693 H 1 UNK 0.0278 13 H3 5.4465 2.4247 1.9733 H 1 UNK 0.0278 14 H4 6.6033 1.5050 0.0345 H 1 UNK 0.0278 15 H5 6.7180 0.2484 1.1723 H 1 UNK 0.0278 16 H6 5.5987 -0.2701 -1.1842 H 1 UNK 0.0444 17 H7 4.8199 -0.9337 0.1852 H 1 UNK 0.0444 18 H8 1.0503 -1.0338 0.4765 H 1 UNK 0.0479 19 H9 1.8805 0.2675 1.2954 H 1 UNK 0.0479 20 H10 2.7304 -1.2128 0.9220 H 1 UNK 0.0479 @BOND 1 2 1 2 2 3 1 2 3 1 4 1 4 1 9 1 5 4 8 1 6 4 5 1 7 8 7 1 8 5 6 1 9 7 6 1 10 5 10 1 11 5 11 1 12 6 12 1 13 6 13 1 14 7 14 1 15 7 15 1 16 8 16 1 17 8 17 1 18 9 18 1 19 9 19 1 20 9 20 1 @MOLECULE FDBF02044 34 36 0 0 0 SMALL GASTEIGER @ATOM 1 S 2.4730 0.1520 -0.9860 S.O2 1 UNK 0.0359 2 O 2.7430 -0.9590 -1.8790 O.2 1 UNK -0.1577 3 O1 1.5150 1.1820 -1.3390 O.2 1 UNK -0.1577 4 N 3.9400 0.8810 -0.5370 N.3 1 UNK -0.1808 5 C 3.9070 1.9420 0.5110 C.3 1 UNK 0.0202 6 C1 5.0190 1.5740 1.4850 C.3 1 UNK -0.0374 7 C2 6.0120 0.8280 0.6150 C.3 1 UNK -0.0374 8 C3 5.1040 -0.0090 -0.2720 C.3 1 UNK 0.0202 9 N1 -3.0380 -2.9370 -0.0850 N.4 1 UNK -0.3606 10 C4 -1.7270 -2.5340 0.0310 C.3 1 UNK 0.0465 11 C5 -1.7420 -1.1820 0.3800 C.3 1 UNK -0.0001 12 C6 -0.5140 -0.5150 0.5620 C.3 1 UNK -0.0478 13 C7 0.6760 -1.2260 0.3900 C.3 1 UNK -0.0243 14 C8 0.6650 -2.5730 0.0420 C.3 1 UNK -0.0550 15 C9 -0.5410 -3.2560 -0.1440 C.3 1 UNK -0.0375 16 C10 -3.1060 -0.7890 0.4690 C.3 1 UNK -0.0367 17 C11 -3.8790 -1.8890 0.1780 C.3 1 UNK 0.0027 18 C12 1.9850 -0.5240 0.5830 C.3 1 UNK 0.1069 19 H 2.9596 1.9493 1.0082 H 1 UNK 0.0444 20 H1 4.0447 2.9188 0.0965 H 1 UNK 0.0444 21 H2 4.6496 0.9468 2.2693 H 1 UNK 0.0278 22 H3 5.4465 2.4247 1.9733 H 1 UNK 0.0278 23 H4 6.6033 1.5050 0.0345 H 1 UNK 0.0278 24 H5 6.7180 0.2484 1.1723 H 1 UNK 0.0278 25 H6 5.5987 -0.2701 -1.1842 H 1 UNK 0.0444 26 H7 4.8199 -0.9337 0.1852 H 1 UNK 0.0444 27 H8 -3.3289 -3.8470 -0.3227 H 1 UNK 0.1653 28 H9 -0.4942 0.4844 0.8187 H 1 UNK 0.0627 29 H10 1.5585 -3.0747 -0.0805 H 1 UNK 0.0621 30 H11 -0.5559 -4.2554 -0.4008 H 1 UNK 0.0638 31 H12 -3.4535 0.1527 0.7089 H 1 UNK 0.0638 32 H13 -4.9104 -1.9190 0.1609 H 1 UNK 0.0807 33 H14 1.8743 0.2625 1.3000 H 1 UNK 0.0565 34 H15 2.7262 -1.2063 0.9436 H 1 UNK 0.0565 @BOND 1 2 1 2 2 3 1 2 3 1 4 1 4 1 18 1 5 4 8 1 6 4 5 1 7 8 7 1 8 15 10 1 9 15 14 1 10 9 10 1 11 9 17 1 12 10 11 1 13 14 13 1 14 17 16 1 15 11 16 1 16 11 12 1 17 13 12 1 18 13 18 1 19 5 6 1 20 7 6 1 21 5 19 1 22 5 20 1 23 6 21 1 24 6 22 1 25 7 23 1 26 7 24 1 27 8 25 1 28 8 26 1 29 9 27 1 30 12 28 1 31 14 29 1 32 15 30 1 33 16 31 1 34 17 32 1 35 18 33 1 36 18 34 1 @MOLECULE FDBF02045 37 39 0 0 0 SMALL GASTEIGER @ATOM 1 S 2.4730 0.1520 -0.9860 S.O2 1 UNK 0.0359 2 O 2.7430 -0.9590 -1.8790 O.2 1 UNK -0.1577 3 O1 1.5150 1.1820 -1.3390 O.2 1 UNK -0.1577 4 N 3.9400 0.8810 -0.5370 N.3 1 UNK -0.1808 5 C 3.9070 1.9420 0.5110 C.3 1 UNK 0.0202 6 C1 5.0190 1.5740 1.4850 C.3 1 UNK -0.0374 7 C2 6.0120 0.8280 0.6150 C.3 1 UNK -0.0374 8 C3 5.1040 -0.0090 -0.2720 C.3 1 UNK 0.0202 9 N1 -3.0380 -2.9370 -0.0850 N.4 1 UNK -0.3604 10 C4 -1.7270 -2.5340 0.0310 C.3 1 UNK 0.0467 11 C5 -1.7420 -1.1820 0.3800 C.3 1 UNK 0.0029 12 C6 -0.5140 -0.5150 0.5620 C.3 1 UNK -0.0475 13 C7 0.6760 -1.2260 0.3900 C.3 1 UNK -0.0243 14 C8 0.6650 -2.5730 0.0420 C.3 1 UNK -0.0550 15 C9 -0.5410 -3.2560 -0.1440 C.3 1 UNK -0.0375 16 C10 -3.1060 -0.7890 0.4690 C.3 1 UNK -0.0254 17 C11 -3.8790 -1.8890 0.1780 C.3 1 UNK 0.0056 18 C12 1.9850 -0.5240 0.5830 C.3 1 UNK 0.1069 19 C13 -3.6140 0.5550 0.8110 C.3 1 UNK -0.0377 20 H 2.9596 1.9493 1.0082 H 1 UNK 0.0444 21 H1 4.0447 2.9188 0.0965 H 1 UNK 0.0444 22 H2 4.6496 0.9468 2.2693 H 1 UNK 0.0278 23 H3 5.4465 2.4247 1.9733 H 1 UNK 0.0278 24 H4 6.6033 1.5050 0.0345 H 1 UNK 0.0278 25 H5 6.7180 0.2484 1.1723 H 1 UNK 0.0278 26 H6 5.5987 -0.2701 -1.1842 H 1 UNK 0.0444 27 H7 4.8199 -0.9337 0.1852 H 1 UNK 0.0444 28 H8 -3.3289 -3.8470 -0.3227 H 1 UNK 0.1653 29 H9 -0.4942 0.4844 0.8187 H 1 UNK 0.0627 30 H10 1.5585 -3.0747 -0.0805 H 1 UNK 0.0621 31 H11 -0.5559 -4.2554 -0.4008 H 1 UNK 0.0638 32 H12 -4.9104 -1.9190 0.1609 H 1 UNK 0.0810 33 H13 1.8743 0.2625 1.3000 H 1 UNK 0.0565 34 H14 2.7262 -1.2063 0.9436 H 1 UNK 0.0565 35 H15 -4.6839 0.5456 0.7989 H 1 UNK 0.0278 36 H16 -3.2554 1.2647 0.0950 H 1 UNK 0.0278 37 H17 -3.2707 0.8284 1.7869 H 1 UNK 0.0278 @BOND 1 2 1 2 2 3 1 2 3 1 4 1 4 1 18 1 5 4 8 1 6 4 5 1 7 8 7 1 8 15 10 1 9 15 14 1 10 9 10 1 11 9 17 1 12 10 11 1 13 14 13 1 14 17 16 1 15 11 16 1 16 11 12 1 17 13 12 1 18 13 18 1 19 16 19 1 20 5 6 1 21 7 6 1 22 5 20 1 23 5 21 1 24 6 22 1 25 6 23 1 26 7 24 1 27 7 25 1 28 8 26 1 29 8 27 1 30 9 28 1 31 12 29 1 32 14 30 1 33 15 31 1 34 17 32 1 35 18 33 1 36 18 34 1 37 19 35 1 38 19 36 1 39 19 37 1 @MOLECULE FDBF02046 26 27 0 0 0 SMALL GASTEIGER @ATOM 1 O -6.7570 -0.6190 -0.4010 O.2 1 UNK -0.2741 2 C -5.5440 -0.4180 -0.3560 C.2 1 UNK 0.2328 3 N -4.6120 -1.4280 -0.4010 N.am 1 UNK -0.2067 4 N1 -3.2700 -1.2590 -0.3810 N.2 1 UNK -0.1840 5 C1 -2.7850 -0.1090 -0.0190 C.2 1 UNK 0.0697 6 C2 -3.6810 1.0230 0.4620 C.3 1 UNK 0.0089 7 C3 -4.9800 0.9750 -0.3280 C.3 1 UNK 0.0336 8 C4 -3.9310 0.8950 1.9660 C.3 1 UNK -0.0565 9 C5 -1.2980 0.0840 -0.0490 C.ar 1 UNK -0.0020 10 C6 -0.7690 1.3540 -0.2580 C.ar 1 UNK -0.0528 11 C7 0.6140 1.5330 -0.2860 C.ar 1 UNK -0.0611 12 C8 1.4620 0.4410 -0.1040 C.ar 1 UNK -0.0617 13 C9 0.9270 -0.8310 0.1050 C.ar 1 UNK -0.0611 14 C10 -0.4560 -1.0100 0.1330 C.ar 1 UNK -0.0528 15 H -4.9496 -2.3514 -0.4520 H 1 UNK 0.1772 16 H1 -3.2089 1.9694 0.2995 H 1 UNK 0.0366 17 H2 -5.6913 1.6311 0.1286 H 1 UNK 0.0365 18 H3 -4.7783 1.2807 -1.3334 H 1 UNK 0.0365 19 H4 -4.4042 -0.0427 2.1704 H 1 UNK 0.0236 20 H5 -4.5653 1.6930 2.2913 H 1 UNK 0.0236 21 H6 -2.9984 0.9452 2.4881 H 1 UNK 0.0236 22 H7 -1.3981 2.1611 -0.3919 H 1 UNK 0.0624 23 H8 1.0096 2.4734 -0.4414 H 1 UNK 0.0618 24 H9 2.4853 0.5734 -0.1239 H 1 UNK 0.0618 25 H10 1.5547 -1.6392 0.2388 H 1 UNK 0.0618 26 H11 -0.8537 -1.9496 0.2880 H 1 UNK 0.0624 @BOND 1 1 2 2 2 3 4 1 3 3 2 am 4 4 5 2 5 2 7 1 6 7 6 1 7 11 10 ar 8 11 12 ar 9 10 9 ar 10 12 13 ar 11 9 5 1 12 9 14 ar 13 5 6 1 14 13 14 ar 15 6 8 1 16 3 15 1 17 6 16 1 18 7 17 1 19 7 18 1 20 8 19 1 21 8 20 1 22 8 21 1 23 10 22 1 24 11 23 1 25 12 24 1 26 13 25 1 27 14 26 1 @MOLECULE FDBF02047 16 16 0 0 0 SMALL GASTEIGER @ATOM 1 O -6.7570 -0.6190 -0.4010 O.2 1 UNK -0.2741 2 C -5.5440 -0.4180 -0.3560 C.2 1 UNK 0.2328 3 N -4.6120 -1.4280 -0.4010 N.am 1 UNK -0.2073 4 N1 -3.2700 -1.2590 -0.3810 N.2 1 UNK -0.1924 5 C1 -2.7850 -0.1090 -0.0190 C.2 1 UNK 0.0264 6 C2 -3.6810 1.0230 0.4620 C.3 1 UNK 0.0014 7 C3 -4.9800 0.9750 -0.3280 C.3 1 UNK 0.0330 8 C4 -3.9310 0.8950 1.9660 C.3 1 UNK -0.0570 9 H -4.9496 -2.3514 -0.4520 H 1 UNK 0.1772 10 H1 -1.7647 0.0406 -0.0588 H 1 UNK 0.0801 11 H2 -3.2089 1.9694 0.2995 H 1 UNK 0.0360 12 H3 -5.6913 1.6311 0.1286 H 1 UNK 0.0365 13 H4 -4.7783 1.2807 -1.3334 H 1 UNK 0.0365 14 H5 -4.4042 -0.0427 2.1704 H 1 UNK 0.0236 15 H6 -4.5653 1.6930 2.2913 H 1 UNK 0.0236 16 H7 -2.9984 0.9452 2.4881 H 1 UNK 0.0236 @BOND 1 1 2 2 2 2 3 am 3 2 7 1 4 3 4 1 5 4 5 2 6 5 6 1 7 6 7 1 8 6 8 1 9 3 9 1 10 5 10 1 11 6 11 1 12 7 12 1 13 7 13 1 14 8 14 1 15 8 15 1 16 8 16 1 @MOLECULE FDBF02048 21 21 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.8550 0.1130 -1.2720 C.3 1 UNK -0.0393 2 C1 5.6250 -0.9360 -0.5140 C.ar 1 UNK -0.0423 3 C2 4.9990 -2.0990 -0.0860 C.ar 1 UNK -0.0001 4 C3 5.7310 -3.0570 0.6140 C.ar 1 UNK -0.0533 5 C4 7.0840 -2.8440 0.8810 C.ar 1 UNK -0.0613 6 C5 7.7040 -1.6720 0.4470 C.ar 1 UNK -0.0615 7 C6 6.9710 -0.7140 -0.2540 C.ar 1 UNK -0.0584 8 N 3.3390 -3.0470 -1.6280 N.4 1 UNK 0.2219 9 C7 3.5520 -2.3490 -0.3590 C.3 1 UNK -0.0092 10 H 5.5050 0.9280 -1.5130 H 1 UNK 0.0278 11 H1 4.0466 0.4682 -0.6677 H 1 UNK 0.0278 12 H2 4.4663 -0.3119 -2.1738 H 1 UNK 0.0278 13 H3 5.2721 -3.9239 0.9348 H 1 UNK 0.0622 14 H4 7.6258 -3.5531 1.3993 H 1 UNK 0.0618 15 H5 8.7045 -1.5137 0.6444 H 1 UNK 0.0618 16 H6 7.4261 0.1540 -0.5772 H 1 UNK 0.0620 17 H7 2.3400 -3.1951 -1.7710 H 1 UNK 0.1997 18 H8 3.8164 -3.9481 -1.6047 H 1 UNK 0.1997 19 H9 3.7121 -2.4841 -2.3924 H 1 UNK 0.1997 20 H10 3.1503 -2.9453 0.4334 H 1 UNK 0.0866 21 H11 3.0616 -1.4000 -0.4209 H 1 UNK 0.0866 @BOND 1 8 9 1 2 1 2 1 3 2 7 ar 4 2 3 ar 5 9 3 1 6 7 6 ar 7 3 4 ar 8 6 5 ar 9 4 5 ar 10 1 10 1 11 1 11 1 12 1 12 1 13 4 13 1 14 5 14 1 15 6 15 1 16 7 16 1 17 8 17 1 18 8 18 1 19 8 19 1 20 9 20 1 21 9 21 1 @MOLECULE FDBF02049 17 16 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.3700 1.4680 0.2740 C.3 1 UNK -0.0199 2 Cl -4.0440 3.0110 1.7480 Cl 1 UNK -0.1199 3 C1 -2.3740 2.5730 1.3180 C.3 1 UNK 0.0626 4 N -0.9940 1.1020 -0.0630 N.4 1 UNK 0.2276 5 C2 -0.2500 2.2750 -0.5190 C.3 1 UNK -0.0365 6 C3 -0.8800 2.8310 -1.7970 C.3 1 UNK -0.0245 7 H -2.8793 0.6112 0.6631 H 1 UNK 0.0825 8 H1 -2.8664 1.8163 -0.6076 H 1 UNK 0.0825 9 H2 -1.8740 3.4329 0.9236 H 1 UNK 0.0482 10 H3 -1.8689 2.2250 2.1948 H 1 UNK 0.0482 11 H4 -0.5375 0.7151 0.7630 H 1 UNK 0.2014 12 H5 -1.0104 0.4097 -0.8119 H 1 UNK 0.2014 13 H6 -0.2719 3.0263 0.2425 H 1 UNK 0.0811 14 H7 0.7619 1.9919 -0.7211 H 1 UNK 0.0811 15 H8 -1.8925 3.1159 -1.6008 H 1 UNK 0.0281 16 H9 -0.8621 2.0803 -2.5593 H 1 UNK 0.0281 17 H10 -0.3261 3.6857 -2.1250 H 1 UNK 0.0281 @BOND 1 6 5 1 2 5 4 1 3 4 1 1 4 1 3 1 5 3 2 1 6 1 7 1 7 1 8 1 8 3 9 1 9 3 10 1 10 4 11 1 11 4 12 1 12 5 13 1 13 5 14 1 14 6 15 1 15 6 16 1 16 6 17 1 @MOLECULE FDBF02050 18 17 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.9790 0.0570 -1.0860 C.3 1 UNK -0.0445 2 C1 1.2150 1.8920 -0.7290 C.3 1 UNK 0.0866 3 O 1.7560 1.3840 0.4850 O.3 1 UNK -0.3895 4 N -0.9940 1.1020 -0.0630 N.4 1 UNK 0.2284 5 C2 -0.2500 2.2750 -0.5190 C.3 1 UNK -0.0021 6 C3 -0.8800 2.8310 -1.7970 C.3 1 UNK -0.0195 7 H -1.5272 -0.7926 -0.7360 H 1 UNK 0.0777 8 H1 0.0319 -0.2295 -1.2884 H 1 UNK 0.0777 9 H2 -1.4307 0.4285 -1.9820 H 1 UNK 0.0777 10 H3 1.7689 2.7562 -1.0312 H 1 UNK 0.0613 11 H4 1.2798 1.1405 -1.4880 H 1 UNK 0.0613 12 H5 1.6981 2.0640 1.1743 H 1 UNK 0.2097 13 H6 -0.5650 0.7430 0.7900 H 1 UNK 0.2014 14 H7 -1.9605 1.3737 0.1172 H 1 UNK 0.2014 15 H8 -0.2920 3.0467 0.2210 H 1 UNK 0.0870 16 H9 -0.8550 2.0829 -2.5616 H 1 UNK 0.0285 17 H10 -0.3308 3.6904 -2.1207 H 1 UNK 0.0285 18 H11 -1.8949 3.1086 -1.6028 H 1 UNK 0.0285 @BOND 1 6 5 1 2 1 4 1 3 2 5 1 4 2 3 1 5 5 4 1 6 1 7 1 7 1 8 1 8 1 9 1 9 2 10 1 10 2 11 1 11 3 12 1 12 4 13 1 13 4 14 1 14 5 15 1 15 6 16 1 16 6 17 1 17 6 18 1 @MOLECULE FDBF02051 25 25 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.7820 0.4830 0.3740 C.ar 1 UNK 0.1208 2 C1 3.6470 0.5550 -0.7120 C.ar 1 UNK -0.0199 3 C2 4.6920 -0.3620 -0.8250 C.ar 1 UNK -0.0583 4 C3 4.8640 -1.3460 0.1490 C.ar 1 UNK -0.0615 5 C4 3.9930 -1.4110 1.2360 C.ar 1 UNK -0.0583 6 C5 2.9490 -0.4940 1.3490 C.ar 1 UNK -0.0199 7 C6 1.2150 1.8920 -0.7290 C.3 1 UNK 0.1316 8 O 1.7560 1.3840 0.4850 O.3 1 UNK -0.4864 9 N -0.9940 1.1020 -0.0630 N.4 1 UNK 0.2230 10 C7 -0.2500 2.2750 -0.5190 C.3 1 UNK 0.0076 11 C8 -0.8800 2.8310 -1.7970 C.3 1 UNK -0.0185 12 H 3.5166 1.2835 -1.4312 H 1 UNK 0.0654 13 H1 5.3376 -0.3126 -1.6286 H 1 UNK 0.0619 14 H2 5.6359 -2.0258 0.0650 H 1 UNK 0.0618 15 H3 4.1212 -2.1381 1.9570 H 1 UNK 0.0619 16 H4 2.3032 -0.5402 2.1526 H 1 UNK 0.0654 17 H5 1.7689 2.7562 -1.0312 H 1 UNK 0.0754 18 H6 1.2798 1.1405 -1.4880 H 1 UNK 0.0754 19 H7 -1.9723 1.3537 0.0783 H 1 UNK 0.1998 20 H8 -0.5982 0.7690 0.8161 H 1 UNK 0.1998 21 H9 -0.9305 0.3650 -0.7653 H 1 UNK 0.1998 22 H10 -0.2920 3.0467 0.2210 H 1 UNK 0.0881 23 H11 -0.8550 2.0829 -2.5616 H 1 UNK 0.0285 24 H12 -0.3308 3.6904 -2.1207 H 1 UNK 0.0285 25 H13 -1.8949 3.1086 -1.6028 H 1 UNK 0.0285 @BOND 1 11 10 1 2 3 2 ar 3 3 4 ar 4 7 10 1 5 7 8 1 6 2 1 ar 7 10 9 1 8 4 5 ar 9 1 8 1 10 1 6 ar 11 5 6 ar 12 2 12 1 13 3 13 1 14 4 14 1 15 5 15 1 16 6 16 1 17 7 17 1 18 7 18 1 19 9 19 1 20 9 20 1 21 9 21 1 22 10 22 1 23 11 23 1 24 11 24 1 25 11 25 1 @MOLECULE FDBF02052 20 19 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.9790 0.0570 -1.0860 C.3 1 UNK -0.0431 2 C1 -2.3700 1.4680 0.2740 C.3 1 UNK -0.0184 3 Cl -4.0440 3.0110 1.7480 Cl 1 UNK -0.1199 4 C2 -2.3740 2.5730 1.3180 C.3 1 UNK 0.0626 5 N -0.9940 1.1020 -0.0630 N.4 1 UNK 0.2337 6 C3 -0.2500 2.2750 -0.5190 C.3 1 UNK -0.0350 7 C4 -0.8800 2.8310 -1.7970 C.3 1 UNK -0.0245 8 H 0.0334 -0.1983 -1.3202 H 1 UNK 0.0777 9 H1 -1.4700 0.4136 -1.9673 H 1 UNK 0.0777 10 H2 -1.4894 -0.8088 -0.7189 H 1 UNK 0.0777 11 H3 -2.8793 0.6112 0.6631 H 1 UNK 0.0826 12 H4 -2.8664 1.8163 -0.6076 H 1 UNK 0.0826 13 H5 -1.8740 3.4329 0.9236 H 1 UNK 0.0482 14 H6 -1.8689 2.2250 2.1948 H 1 UNK 0.0482 15 H7 -0.5415 0.7390 0.7760 H 1 UNK 0.2031 16 H8 -0.2719 3.0263 0.2425 H 1 UNK 0.0812 17 H9 0.7619 1.9919 -0.7211 H 1 UNK 0.0812 18 H10 -1.8925 3.1159 -1.6008 H 1 UNK 0.0281 19 H11 -0.8621 2.0803 -2.5593 H 1 UNK 0.0281 20 H12 -0.3261 3.6857 -2.1250 H 1 UNK 0.0281 @BOND 1 7 6 1 2 1 5 1 3 6 5 1 4 5 2 1 5 2 4 1 6 4 3 1 7 1 8 1 8 1 9 1 9 1 10 1 10 2 11 1 11 2 12 1 12 4 13 1 13 4 14 1 14 5 15 1 15 6 16 1 16 6 17 1 17 7 18 1 18 7 19 1 19 7 20 1 @MOLECULE FDBF02053 27 27 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.9790 0.0570 -1.0860 C.3 1 UNK -0.0075 2 C1 1.2150 1.8920 -0.7290 C.3 1 UNK -0.0219 3 C2 -1.6860 -1.1900 -0.6240 C.ar 1 UNK -0.0030 4 C3 -0.9670 -2.1800 0.0320 C.ar 1 UNK -0.0535 5 C4 -1.6210 -3.3350 0.4600 C.ar 1 UNK -0.0613 6 C5 -2.9870 -3.4890 0.2270 C.ar 1 UNK -0.0617 7 C6 -3.7000 -2.4890 -0.4340 C.ar 1 UNK -0.0613 8 C7 -3.0460 -1.3330 -0.8620 C.ar 1 UNK -0.0535 9 N -0.9940 1.1020 -0.0630 N.4 1 UNK 0.2321 10 C8 -0.2500 2.2750 -0.5190 C.3 1 UNK -0.0281 11 C9 -0.8800 2.8310 -1.7970 C.3 1 UNK -0.0219 12 H -1.4660 0.4257 -1.9645 H 1 UNK 0.0867 13 H1 0.0410 -0.1952 -1.2881 H 1 UNK 0.0867 14 H2 1.7631 2.7481 -1.0629 H 1 UNK 0.0284 15 H3 1.2793 1.1180 -1.4650 H 1 UNK 0.0284 16 H4 1.6279 1.5418 0.1939 H 1 UNK 0.0284 17 H5 0.0441 -2.0621 0.2017 H 1 UNK 0.0622 18 H6 -1.0941 -4.0754 0.9490 H 1 UNK 0.0618 19 H7 -3.4709 -4.3436 0.5439 H 1 UNK 0.0618 20 H8 -4.7110 -2.6040 -0.6065 H 1 UNK 0.0618 21 H9 -3.5693 -0.5903 -1.3516 H 1 UNK 0.0622 22 H10 -0.5650 0.7430 0.7900 H 1 UNK 0.2019 23 H11 -1.9605 1.3737 0.1172 H 1 UNK 0.2019 24 H12 -0.2920 3.0467 0.2210 H 1 UNK 0.0845 25 H13 -0.8550 2.0829 -2.5616 H 1 UNK 0.0284 26 H14 -0.3308 3.6904 -2.1207 H 1 UNK 0.0284 27 H15 -1.8949 3.1086 -1.6028 H 1 UNK 0.0284 @BOND 1 11 10 1 2 1 3 1 3 1 9 1 4 8 3 ar 5 8 7 ar 6 2 10 1 7 3 4 ar 8 10 9 1 9 7 6 ar 10 4 5 ar 11 6 5 ar 12 1 12 1 13 1 13 1 14 2 14 1 15 2 15 1 16 2 16 1 17 4 17 1 18 5 18 1 19 6 19 1 20 7 20 1 21 8 21 1 22 9 22 1 23 9 23 1 24 10 24 1 25 11 25 1 26 11 26 1 27 11 27 1 @MOLECULE FDBF02054 20 19 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.3700 1.4680 0.2740 C.3 1 UNK -0.0197 2 C1 1.2150 1.8920 -0.7290 C.3 1 UNK -0.0219 3 Cl -4.0440 3.0110 1.7480 Cl 1 UNK -0.1199 4 C2 -2.3740 2.5730 1.3180 C.3 1 UNK 0.0626 5 N -0.9940 1.1020 -0.0630 N.4 1 UNK 0.2296 6 C3 -0.2500 2.2750 -0.5190 C.3 1 UNK -0.0284 7 C4 -0.8800 2.8310 -1.7970 C.3 1 UNK -0.0219 8 H -2.8793 0.6112 0.6631 H 1 UNK 0.0825 9 H1 -2.8664 1.8163 -0.6076 H 1 UNK 0.0825 10 H2 1.7631 2.7481 -1.0629 H 1 UNK 0.0284 11 H3 1.2793 1.1180 -1.4650 H 1 UNK 0.0284 12 H4 1.6279 1.5418 0.1939 H 1 UNK 0.0284 13 H5 -1.8740 3.4329 0.9236 H 1 UNK 0.0482 14 H6 -1.8689 2.2250 2.1948 H 1 UNK 0.0482 15 H7 -0.5375 0.7151 0.7630 H 1 UNK 0.2016 16 H8 -1.0104 0.4097 -0.8119 H 1 UNK 0.2016 17 H9 -0.2920 3.0467 0.2210 H 1 UNK 0.0845 18 H10 -0.8550 2.0829 -2.5616 H 1 UNK 0.0284 19 H11 -0.3308 3.6904 -2.1207 H 1 UNK 0.0284 20 H12 -1.8949 3.1086 -1.6028 H 1 UNK 0.0284 @BOND 1 7 6 1 2 2 6 1 3 6 5 1 4 5 1 1 5 1 4 1 6 4 3 1 7 1 8 1 8 1 9 1 9 2 10 1 10 2 11 1 11 2 12 1 12 4 13 1 13 4 14 1 14 5 15 1 15 5 16 1 16 6 17 1 17 7 18 1 18 7 19 1 19 7 20 1 @MOLECULE FDBF02055 21 20 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.9790 0.0570 -1.0860 C.3 1 UNK -0.0430 2 C1 -2.3700 1.4680 0.2740 C.3 1 UNK -0.0430 3 C2 1.2150 1.8920 -0.7290 C.3 1 UNK 0.0866 4 O 1.7560 1.3840 0.4850 O.3 1 UNK -0.3895 5 N -0.9940 1.1020 -0.0630 N.4 1 UNK 0.2345 6 C3 -0.2500 2.2750 -0.5190 C.3 1 UNK -0.0006 7 C4 -0.8800 2.8310 -1.7970 C.3 1 UNK -0.0195 8 H 0.0334 -0.1983 -1.3202 H 1 UNK 0.0778 9 H1 -1.4700 0.4136 -1.9673 H 1 UNK 0.0778 10 H2 -1.4894 -0.8088 -0.7189 H 1 UNK 0.0778 11 H3 -2.8993 0.5991 0.6053 H 1 UNK 0.0778 12 H4 -2.8536 1.8721 -0.5907 H 1 UNK 0.0778 13 H5 -2.3634 2.2005 1.0539 H 1 UNK 0.0778 14 H6 1.7689 2.7562 -1.0312 H 1 UNK 0.0613 15 H7 1.2798 1.1405 -1.4880 H 1 UNK 0.0613 16 H8 1.6981 2.0640 1.1743 H 1 UNK 0.2097 17 H9 -0.5415 0.7390 0.7760 H 1 UNK 0.2031 18 H10 -0.2920 3.0467 0.2210 H 1 UNK 0.0871 19 H11 -0.8550 2.0829 -2.5616 H 1 UNK 0.0285 20 H12 -0.3308 3.6904 -2.1207 H 1 UNK 0.0285 21 H13 -1.8949 3.1086 -1.6028 H 1 UNK 0.0285 @BOND 1 7 6 1 2 1 5 1 3 3 6 1 4 3 4 1 5 6 5 1 6 5 2 1 7 1 8 1 8 1 9 1 9 1 10 1 10 2 11 1 11 2 12 1 12 2 13 1 13 3 14 1 14 3 15 1 15 4 16 1 16 5 17 1 17 6 18 1 18 7 19 1 19 7 20 1 20 7 21 1 @MOLECULE FDBF02056 23 22 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.9790 0.0570 -1.0860 C.3 1 UNK -0.0428 2 C1 -2.3700 1.4680 0.2740 C.3 1 UNK -0.0182 3 C2 1.2150 1.8920 -0.7290 C.3 1 UNK -0.0218 4 Cl -4.0440 3.0110 1.7480 Cl 1 UNK -0.1199 5 C3 -2.3740 2.5730 1.3180 C.3 1 UNK 0.0626 6 N -0.9940 1.1020 -0.0630 N.4 1 UNK 0.2357 7 C4 -0.2500 2.2750 -0.5190 C.3 1 UNK -0.0269 8 C5 -0.8800 2.8310 -1.7970 C.3 1 UNK -0.0218 9 H 0.0334 -0.1983 -1.3202 H 1 UNK 0.0778 10 H1 -1.4700 0.4136 -1.9673 H 1 UNK 0.0778 11 H2 -1.4894 -0.8088 -0.7189 H 1 UNK 0.0778 12 H3 -2.8793 0.6112 0.6631 H 1 UNK 0.0826 13 H4 -2.8664 1.8163 -0.6076 H 1 UNK 0.0826 14 H5 1.7631 2.7481 -1.0629 H 1 UNK 0.0284 15 H6 1.2793 1.1180 -1.4650 H 1 UNK 0.0284 16 H7 1.6279 1.5418 0.1939 H 1 UNK 0.0284 17 H8 -1.8740 3.4329 0.9236 H 1 UNK 0.0482 18 H9 -1.8689 2.2250 2.1948 H 1 UNK 0.0482 19 H10 -0.5415 0.7390 0.7760 H 1 UNK 0.2033 20 H11 -0.2920 3.0467 0.2210 H 1 UNK 0.0846 21 H12 -0.8550 2.0829 -2.5616 H 1 UNK 0.0284 22 H13 -0.3308 3.6904 -2.1207 H 1 UNK 0.0284 23 H14 -1.8949 3.1086 -1.6028 H 1 UNK 0.0284 @BOND 1 8 7 1 2 1 6 1 3 3 7 1 4 7 6 1 5 6 2 1 6 2 5 1 7 5 4 1 8 1 9 1 9 1 10 1 10 1 11 1 11 2 12 1 12 2 13 1 13 3 14 1 14 3 15 1 15 3 16 1 16 5 17 1 17 5 18 1 18 6 19 1 19 7 20 1 20 8 21 1 21 8 22 1 22 8 23 1 @MOLECULE FDBF02057 16 15 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.5320 0.3190 -0.1210 C.2 1 UNK -0.1025 2 C1 3.8480 -0.6470 0.7530 C.2 1 UNK -0.0887 3 C2 3.4590 -3.1870 0.7910 C.3 1 UNK 0.0558 4 O 3.3800 -3.1980 2.2190 O.3 1 UNK -0.3918 5 C3 4.3590 -2.0050 0.3500 C.3 1 UNK -0.0091 6 C4 4.0380 -4.5360 0.3490 C.3 1 UNK -0.0387 7 H 3.1864 1.2299 0.2193 H 1 UNK 0.0532 8 H1 3.6343 0.1518 -1.1342 H 1 UNK 0.0532 9 H2 3.7346 -0.4487 1.7594 H 1 UNK 0.0567 10 H3 2.4986 -3.0542 0.3384 H 1 UNK 0.0593 11 H4 4.2675 -3.3200 2.5910 H 1 UNK 0.2098 12 H5 5.3266 -2.1409 0.7860 H 1 UNK 0.0332 13 H6 4.3766 -2.0184 -0.7198 H 1 UNK 0.0332 14 H7 4.9991 -4.6759 0.7979 H 1 UNK 0.0255 15 H8 4.1365 -4.5500 -0.7164 H 1 UNK 0.0255 16 H9 3.3825 -5.3236 0.6569 H 1 UNK 0.0255 @BOND 1 1 2 2 2 6 3 1 3 5 2 1 4 5 3 1 5 3 4 1 6 1 7 1 7 1 8 1 8 2 9 1 9 3 10 1 10 4 11 1 11 5 12 1 12 5 13 1 13 6 14 1 14 6 15 1 15 6 16 1 @MOLECULE FDBF02058 29 29 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.6710 4.2100 -0.4120 O.2 1 UNK -0.2973 2 C 1.6670 3.5070 -0.2920 C.2 1 UNK 0.1365 3 C1 1.6550 1.9920 -0.3250 C.3 1 UNK 0.0145 4 C2 3.0300 1.6700 0.2780 C.3 1 UNK 0.0102 5 C3 3.9260 2.8120 -0.2220 C.3 1 UNK 0.0685 6 C4 3.0560 4.0610 -0.1060 C.3 1 UNK 0.0324 7 O1 5.0750 2.9280 0.6030 O.3 1 UNK -0.3908 8 C5 3.5320 0.3190 -0.1210 C.2 1 UNK -0.0819 9 C6 3.8480 -0.6470 0.7530 C.2 1 UNK -0.0852 10 C7 3.4590 -3.1870 0.7910 C.3 1 UNK 0.0558 11 O2 3.3800 -3.1980 2.2190 O.3 1 UNK -0.3918 12 C8 4.3590 -2.0050 0.3500 C.3 1 UNK -0.0089 13 C9 4.0380 -4.5360 0.3490 C.3 1 UNK -0.0387 14 H 1.5691 1.6222 -1.3254 H 1 UNK 0.0348 15 H1 0.8322 1.5478 0.1952 H 1 UNK 0.0348 16 H2 3.0041 1.6156 1.3463 H 1 UNK 0.0372 17 H3 4.2755 2.6534 -1.2208 H 1 UNK 0.0603 18 H4 3.1641 4.5201 0.8544 H 1 UNK 0.0367 19 H5 3.3092 4.8251 -0.8110 H 1 UNK 0.0367 20 H6 4.8000 3.0734 1.5218 H 1 UNK 0.2098 21 H7 3.6415 0.1188 -1.1275 H 1 UNK 0.0573 22 H8 3.7346 -0.4487 1.7594 H 1 UNK 0.0570 23 H9 2.4986 -3.0542 0.3384 H 1 UNK 0.0593 24 H10 4.2675 -3.3200 2.5910 H 1 UNK 0.2098 25 H11 5.3266 -2.1409 0.7860 H 1 UNK 0.0332 26 H12 4.3766 -2.0184 -0.7198 H 1 UNK 0.0332 27 H13 4.9991 -4.6759 0.7979 H 1 UNK 0.0255 28 H14 4.1365 -4.5500 -0.7164 H 1 UNK 0.0255 29 H15 3.3825 -5.3236 0.6569 H 1 UNK 0.0255 @BOND 1 1 2 2 2 3 2 1 3 3 4 1 4 2 6 1 5 5 6 1 6 5 4 1 7 5 7 1 8 8 4 1 9 8 9 2 10 13 10 1 11 12 9 1 12 12 10 1 13 10 11 1 14 3 14 1 15 3 15 1 16 4 16 1 17 5 17 1 18 6 18 1 19 6 19 1 20 7 20 1 21 8 21 1 22 9 22 1 23 10 23 1 24 11 24 1 25 12 25 1 26 12 26 1 27 13 27 1 28 13 28 1 29 13 29 1 @MOLECULE FDBF02059 19 18 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.0350 -2.9650 0.2240 C.3 1 UNK -0.0361 2 C1 3.5320 0.3190 -0.1210 C.2 1 UNK -0.1025 3 C2 3.8480 -0.6470 0.7530 C.2 1 UNK -0.0884 4 C3 3.4590 -3.1870 0.7910 C.3 1 UNK 0.0639 5 O 3.3800 -3.1980 2.2190 O.3 1 UNK -0.3888 6 C4 4.3590 -2.0050 0.3500 C.3 1 UNK -0.0065 7 C5 4.0380 -4.5360 0.3490 C.3 1 UNK -0.0361 8 H 2.0746 -2.9538 -0.8452 H 1 UNK 0.0257 9 H1 1.6525 -2.0300 0.5765 H 1 UNK 0.0257 10 H2 1.3941 -3.7578 0.5489 H 1 UNK 0.0257 11 H3 3.1864 1.2299 0.2193 H 1 UNK 0.0532 12 H4 3.6343 0.1518 -1.1342 H 1 UNK 0.0532 13 H5 3.7346 -0.4487 1.7594 H 1 UNK 0.0567 14 H6 2.8183 -3.9349 2.5061 H 1 UNK 0.2101 15 H7 5.3266 -2.1409 0.7860 H 1 UNK 0.0335 16 H8 4.3766 -2.0184 -0.7198 H 1 UNK 0.0335 17 H9 4.1105 -4.5605 -0.7183 H 1 UNK 0.0257 18 H10 3.3967 -5.3255 0.6812 H 1 UNK 0.0257 19 H11 5.0110 -4.6635 0.7756 H 1 UNK 0.0257 @BOND 1 2 3 2 2 1 4 1 3 7 4 1 4 6 3 1 5 6 4 1 6 4 5 1 7 1 8 1 8 1 9 1 9 1 10 1 10 2 11 1 11 2 12 1 12 3 13 1 13 5 14 1 14 6 15 1 15 6 16 1 16 7 17 1 17 7 18 1 18 7 19 1 @MOLECULE FDBF02060 22 21 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.0350 -2.9650 0.2240 C.3 1 UNK -0.0268 2 C1 1.9540 -2.8900 -1.3070 C.3 1 UNK -0.0627 3 C2 3.5320 0.3190 -0.1210 C.2 1 UNK -0.1025 4 C3 3.8480 -0.6470 0.7530 C.2 1 UNK -0.0884 5 C4 3.4590 -3.1870 0.7910 C.3 1 UNK 0.0665 6 O 3.3800 -3.1980 2.2190 O.3 1 UNK -0.3886 7 C5 4.3590 -2.0050 0.3500 C.3 1 UNK -0.0063 8 C6 4.0380 -4.5360 0.3490 C.3 1 UNK -0.0358 9 H 1.4171 -3.7753 0.5503 H 1 UNK 0.0290 10 H1 1.7116 -2.0125 0.5889 H 1 UNK 0.0290 11 H2 2.2684 -3.8226 -1.7269 H 1 UNK 0.0231 12 H3 2.5919 -2.1068 -1.6600 H 1 UNK 0.0231 13 H4 0.9452 -2.6884 -1.6013 H 1 UNK 0.0231 14 H5 3.1864 1.2299 0.2193 H 1 UNK 0.0532 15 H6 3.6343 0.1518 -1.1342 H 1 UNK 0.0532 16 H7 3.7346 -0.4487 1.7594 H 1 UNK 0.0567 17 H8 2.8183 -3.9349 2.5061 H 1 UNK 0.2102 18 H9 5.3266 -2.1409 0.7860 H 1 UNK 0.0335 19 H10 4.3766 -2.0184 -0.7198 H 1 UNK 0.0335 20 H11 4.1105 -4.5605 -0.7183 H 1 UNK 0.0257 21 H12 3.3967 -5.3255 0.6812 H 1 UNK 0.0257 22 H13 5.0110 -4.6635 0.7756 H 1 UNK 0.0257 @BOND 1 2 1 1 2 3 4 2 3 1 5 1 4 8 5 1 5 7 4 1 6 7 5 1 7 5 6 1 8 1 9 1 9 1 10 1 10 2 11 1 11 2 12 1 12 2 13 1 13 3 14 1 14 3 15 1 15 4 16 1 16 6 17 1 17 7 18 1 18 7 19 1 19 8 20 1 20 8 21 1 21 8 22 1 @MOLECULE FDBF02061 24 23 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.0350 -2.9650 0.2240 C.3 1 UNK -0.0245 2 C1 1.9540 -2.8900 -1.3070 C.3 1 UNK -0.0507 3 C2 0.5280 -2.5850 -1.7700 C.3 1 UNK -0.0558 4 C3 0.4450 -2.4770 -3.2840 C.3 1 UNK -0.0653 5 C4 3.4590 -3.1870 0.7910 C.3 1 UNK 0.0605 6 O 3.3800 -3.1980 2.2190 O.3 1 UNK -0.3891 7 C5 4.3590 -2.0050 0.3500 C.3 1 UNK -0.0363 8 C6 4.0380 -4.5360 0.3490 C.3 1 UNK -0.0363 9 H 1.4171 -3.7753 0.5503 H 1 UNK 0.0293 10 H1 1.7116 -2.0125 0.5889 H 1 UNK 0.0293 11 H2 2.6068 -2.1164 -1.6538 H 1 UNK 0.0266 12 H3 2.2460 -3.8376 -1.7091 H 1 UNK 0.0266 13 H4 -0.1198 -3.3707 -1.4414 H 1 UNK 0.0263 14 H5 0.2320 -1.6465 -1.3497 H 1 UNK 0.0263 15 H6 0.7376 -3.4072 -3.7245 H 1 UNK 0.0230 16 H7 1.0989 -1.7007 -3.6226 H 1 UNK 0.0230 17 H8 -0.5599 -2.2471 -3.5706 H 1 UNK 0.0230 18 H9 2.8183 -3.9349 2.5061 H 1 UNK 0.2101 19 H10 4.4257 -1.9865 -0.7178 H 1 UNK 0.0257 20 H11 5.3371 -2.1268 0.7664 H 1 UNK 0.0257 21 H12 3.9356 -1.0856 0.6969 H 1 UNK 0.0257 22 H13 4.1105 -4.5605 -0.7183 H 1 UNK 0.0257 23 H14 3.3967 -5.3255 0.6812 H 1 UNK 0.0257 24 H15 5.0110 -4.6635 0.7756 H 1 UNK 0.0257 @BOND 1 4 3 1 2 3 2 1 3 2 1 1 4 1 5 1 5 8 5 1 6 7 5 1 7 5 6 1 8 1 9 1 9 1 10 1 10 2 11 1 11 2 12 1 12 3 13 1 13 3 14 1 14 4 15 1 15 4 16 1 16 4 17 1 17 6 18 1 18 7 19 1 19 7 20 1 20 7 21 1 21 8 22 1 22 8 23 1 23 8 24 1 @MOLECULE FDBF02062 32 32 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.6710 4.2100 -0.4120 O.2 1 UNK -0.2970 2 C 1.6670 3.5070 -0.2920 C.2 1 UNK 0.1392 3 C1 1.6550 1.9920 -0.3250 C.3 1 UNK 0.0234 4 C2 3.0300 1.6700 0.2780 C.3 1 UNK 0.0128 5 C3 3.9260 2.8120 -0.2220 C.3 1 UNK 0.0687 6 C4 3.0560 4.0610 -0.1060 C.3 1 UNK 0.0327 7 O1 5.0750 2.9280 0.6030 O.3 1 UNK -0.3908 8 C5 0.4980 1.4020 0.4640 C.3 1 UNK -0.0551 9 C6 3.5320 0.3190 -0.1210 C.2 1 UNK -0.0817 10 C7 3.8480 -0.6470 0.7530 C.2 1 UNK -0.0852 11 C8 3.4590 -3.1870 0.7910 C.3 1 UNK 0.0558 12 O2 3.3800 -3.1980 2.2190 O.3 1 UNK -0.3918 13 C9 4.3590 -2.0050 0.3500 C.3 1 UNK -0.0089 14 C10 4.0380 -4.5360 0.3490 C.3 1 UNK -0.0387 15 H 1.5070 1.5731 -1.2984 H 1 UNK 0.0381 16 H1 3.0041 1.6156 1.3463 H 1 UNK 0.0375 17 H2 4.2755 2.6534 -1.2208 H 1 UNK 0.0603 18 H3 3.1641 4.5201 0.8544 H 1 UNK 0.0367 19 H4 3.3092 4.8251 -0.8110 H 1 UNK 0.0367 20 H5 4.8000 3.0734 1.5218 H 1 UNK 0.2098 21 H6 0.5385 1.7541 1.4736 H 1 UNK 0.0237 22 H7 0.5682 0.3343 0.4556 H 1 UNK 0.0237 23 H8 -0.4274 1.7021 0.0184 H 1 UNK 0.0237 24 H9 3.6415 0.1188 -1.1275 H 1 UNK 0.0573 25 H10 3.7346 -0.4487 1.7594 H 1 UNK 0.0570 26 H11 2.4986 -3.0542 0.3384 H 1 UNK 0.0593 27 H12 4.2675 -3.3200 2.5910 H 1 UNK 0.2098 28 H13 5.3266 -2.1409 0.7860 H 1 UNK 0.0332 29 H14 4.3766 -2.0184 -0.7198 H 1 UNK 0.0332 30 H15 4.9991 -4.6759 0.7979 H 1 UNK 0.0255 31 H16 4.1365 -4.5500 -0.7164 H 1 UNK 0.0255 32 H17 3.3825 -5.3236 0.6569 H 1 UNK 0.0255 @BOND 1 1 2 2 2 3 2 1 3 3 4 1 4 3 8 1 5 2 6 1 6 5 6 1 7 5 4 1 8 5 7 1 9 9 4 1 10 9 10 2 11 14 11 1 12 13 10 1 13 13 11 1 14 11 12 1 15 3 15 1 16 4 16 1 17 5 17 1 18 6 18 1 19 6 19 1 20 7 20 1 21 8 21 1 22 8 22 1 23 8 23 1 24 9 24 1 25 10 25 1 26 11 26 1 27 12 27 1 28 13 28 1 29 13 29 1 30 14 30 1 31 14 31 1 32 14 32 1 @MOLECULE FDBF02063 32 32 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.0350 -2.9650 0.2240 C.3 1 UNK -0.0360 2 O 0.6710 4.2100 -0.4120 O.2 1 UNK -0.2973 3 C1 1.6670 3.5070 -0.2920 C.2 1 UNK 0.1365 4 C2 1.6550 1.9920 -0.3250 C.3 1 UNK 0.0145 5 C3 3.0300 1.6700 0.2780 C.3 1 UNK 0.0102 6 C4 3.9260 2.8120 -0.2220 C.3 1 UNK 0.0685 7 C5 3.0560 4.0610 -0.1060 C.3 1 UNK 0.0324 8 O1 5.0750 2.9280 0.6030 O.3 1 UNK -0.3908 9 C6 3.5320 0.3190 -0.1210 C.2 1 UNK -0.0819 10 C7 3.8480 -0.6470 0.7530 C.2 1 UNK -0.0849 11 C8 3.4590 -3.1870 0.7910 C.3 1 UNK 0.0639 12 O2 3.3800 -3.1980 2.2190 O.3 1 UNK -0.3888 13 C9 4.3590 -2.0050 0.3500 C.3 1 UNK -0.0063 14 C10 4.0380 -4.5360 0.3490 C.3 1 UNK -0.0360 15 H 2.0746 -2.9538 -0.8452 H 1 UNK 0.0257 16 H1 1.6525 -2.0300 0.5765 H 1 UNK 0.0257 17 H2 1.3941 -3.7578 0.5489 H 1 UNK 0.0257 18 H3 1.5691 1.6222 -1.3254 H 1 UNK 0.0348 19 H4 0.8322 1.5478 0.1952 H 1 UNK 0.0348 20 H5 3.0041 1.6156 1.3463 H 1 UNK 0.0372 21 H6 4.2755 2.6534 -1.2208 H 1 UNK 0.0603 22 H7 3.1641 4.5201 0.8544 H 1 UNK 0.0367 23 H8 3.3092 4.8251 -0.8110 H 1 UNK 0.0367 24 H9 4.8000 3.0734 1.5218 H 1 UNK 0.2098 25 H10 3.6415 0.1188 -1.1275 H 1 UNK 0.0573 26 H11 3.7346 -0.4487 1.7594 H 1 UNK 0.0570 27 H12 2.8183 -3.9349 2.5061 H 1 UNK 0.2101 28 H13 5.3266 -2.1409 0.7860 H 1 UNK 0.0335 29 H14 4.3766 -2.0184 -0.7198 H 1 UNK 0.0335 30 H15 4.1105 -4.5605 -0.7183 H 1 UNK 0.0257 31 H16 3.3967 -5.3255 0.6812 H 1 UNK 0.0257 32 H17 5.0110 -4.6635 0.7756 H 1 UNK 0.0257 @BOND 1 2 3 2 2 4 3 1 3 4 5 1 4 3 7 1 5 6 7 1 6 6 5 1 7 6 8 1 8 9 5 1 9 9 10 2 10 1 11 1 11 14 11 1 12 13 10 1 13 13 11 1 14 11 12 1 15 1 15 1 16 1 16 1 17 1 17 1 18 4 18 1 19 4 19 1 20 5 20 1 21 6 21 1 22 7 22 1 23 7 23 1 24 8 24 1 25 9 25 1 26 10 26 1 27 12 27 1 28 13 28 1 29 13 29 1 30 14 30 1 31 14 31 1 32 14 32 1 @MOLECULE FDBF02064 35 35 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.6710 4.2100 -0.4120 O.2 1 UNK -0.2970 2 C 1.6670 3.5070 -0.2920 C.2 1 UNK 0.1392 3 C1 1.6550 1.9920 -0.3250 C.3 1 UNK 0.0234 4 C2 3.0300 1.6700 0.2780 C.3 1 UNK 0.0128 5 C3 3.9260 2.8120 -0.2220 C.3 1 UNK 0.0687 6 C4 3.0560 4.0610 -0.1060 C.3 1 UNK 0.0327 7 O1 5.0750 2.9280 0.6030 O.3 1 UNK -0.3908 8 C5 0.4980 1.4020 0.4640 C.3 1 UNK -0.0551 9 C6 3.5320 0.3190 -0.1210 C.2 1 UNK -0.0816 10 C7 3.8480 -0.6470 0.7530 C.2 1 UNK -0.0849 11 C8 3.4590 -3.1870 0.7910 C.3 1 UNK 0.0639 12 O2 3.3800 -3.1980 2.2190 O.3 1 UNK -0.3888 13 C9 4.3590 -2.0050 0.3500 C.3 1 UNK -0.0063 14 C10 4.0380 -4.5360 0.3490 C.3 1 UNK -0.0360 15 C11 2.0350 -2.9650 0.2240 C.3 1 UNK -0.0360 16 H 1.5070 1.5731 -1.2984 H 1 UNK 0.0381 17 H1 3.0041 1.6156 1.3463 H 1 UNK 0.0375 18 H2 4.2755 2.6534 -1.2208 H 1 UNK 0.0603 19 H3 3.1641 4.5201 0.8544 H 1 UNK 0.0367 20 H4 3.3092 4.8251 -0.8110 H 1 UNK 0.0367 21 H5 4.8000 3.0734 1.5218 H 1 UNK 0.2098 22 H6 0.5385 1.7541 1.4736 H 1 UNK 0.0237 23 H7 0.5682 0.3343 0.4556 H 1 UNK 0.0237 24 H8 -0.4274 1.7021 0.0184 H 1 UNK 0.0237 25 H9 3.6415 0.1188 -1.1275 H 1 UNK 0.0573 26 H10 3.7346 -0.4487 1.7594 H 1 UNK 0.0570 27 H11 2.8183 -3.9349 2.5061 H 1 UNK 0.2101 28 H12 5.3266 -2.1409 0.7860 H 1 UNK 0.0335 29 H13 4.3766 -2.0184 -0.7198 H 1 UNK 0.0335 30 H14 4.1105 -4.5605 -0.7183 H 1 UNK 0.0257 31 H15 3.3967 -5.3255 0.6812 H 1 UNK 0.0257 32 H16 5.0110 -4.6635 0.7756 H 1 UNK 0.0257 33 H17 2.0746 -2.9538 -0.8452 H 1 UNK 0.0257 34 H18 1.6525 -2.0300 0.5765 H 1 UNK 0.0257 35 H19 1.3941 -3.7578 0.5489 H 1 UNK 0.0257 @BOND 1 1 2 2 2 3 2 1 3 3 4 1 4 3 8 1 5 2 6 1 6 5 6 1 7 5 4 1 8 5 7 1 9 9 4 1 10 9 10 2 11 15 11 1 12 14 11 1 13 13 10 1 14 13 11 1 15 11 12 1 16 3 16 1 17 4 17 1 18 5 18 1 19 6 19 1 20 6 20 1 21 7 21 1 22 8 22 1 23 8 23 1 24 8 24 1 25 9 25 1 26 10 26 1 27 12 27 1 28 13 28 1 29 13 29 1 30 14 30 1 31 14 31 1 32 14 32 1 33 15 33 1 34 15 34 1 35 15 35 1 @MOLECULE FDBF02065 14 14 0 0 0 SMALL GASTEIGER @ATOM 1 N 3.2720 -2.1840 0.0660 N.ar 1 UNK -0.2627 2 C 3.1190 -2.5570 1.3530 C.ar 1 UNK 0.0276 3 C1 2.2630 -3.6080 1.6910 C.ar 1 UNK -0.0431 4 C2 1.5950 -4.2940 0.6740 C.ar 1 UNK -0.0472 5 C3 1.7890 -3.9090 -0.6550 C.ar 1 UNK 0.0728 6 C4 2.6430 -2.8380 -0.9330 C.ar 1 UNK 0.0392 7 F 0.7190 -5.8950 -1.3930 F 1 UNK -0.1658 8 C5 1.0820 -4.6450 -1.7910 C.3 1 UNK 0.4188 9 F1 -0.0310 -3.9520 -2.1510 F 1 UNK -0.1658 10 F2 1.9110 -4.7470 -2.8650 F 1 UNK -0.1658 11 H 3.6387 -2.0618 2.0944 H 1 UNK 0.0829 12 H1 2.1260 -3.8740 2.6787 H 1 UNK 0.0633 13 H2 0.9639 -5.0780 0.9022 H 1 UNK 0.0624 14 H3 2.7939 -2.5447 -1.9109 H 1 UNK 0.0835 @BOND 1 10 8 1 2 9 8 1 3 8 7 1 4 8 5 1 5 6 5 ar 6 6 1 ar 7 5 4 ar 8 1 2 ar 9 4 3 ar 10 2 3 ar 11 2 11 1 12 3 12 1 13 4 13 1 14 6 14 1 @MOLECULE FDBF02066 15 15 0 0 0 SMALL GASTEIGER @ATOM 1 N 3.2720 -2.1840 0.0660 N.ar 1 UNK -0.2372 2 C 3.1190 -2.5570 1.3530 C.ar 1 UNK 0.1687 3 C1 2.2630 -3.6080 1.6910 C.ar 1 UNK -0.0185 4 C2 1.5950 -4.2940 0.6740 C.ar 1 UNK -0.0571 5 C3 1.7890 -3.9090 -0.6550 C.ar 1 UNK -0.0435 6 C4 2.6430 -2.8380 -0.9330 C.ar 1 UNK 0.0297 7 S 3.9730 -1.6740 2.6280 S.3 1 UNK -0.0494 8 O 4.3300 -2.6000 3.6860 O.3 1 UNK -0.2752 9 O1 3.2160 -0.4790 2.9430 O.3 1 UNK -0.2752 10 H 2.1260 -3.8740 2.6787 H 1 UNK 0.0652 11 H1 0.9639 -5.0780 0.9022 H 1 UNK 0.0619 12 H2 1.3088 -4.4080 -1.4201 H 1 UNK 0.0633 13 H3 2.7939 -2.5447 -1.9109 H 1 UNK 0.0830 14 H4 4.8312 -3.3413 3.3114 H 1 UNK 0.2422 15 H5 3.0610 0.0289 2.1313 H 1 UNK 0.2422 @BOND 1 6 5 ar 2 6 1 ar 3 5 4 ar 4 1 2 ar 5 4 3 ar 6 2 3 ar 7 2 7 1 8 7 9 1 9 7 8 1 10 3 10 1 11 4 11 1 12 5 12 1 13 6 13 1 14 8 14 1 15 9 15 1 @MOLECULE FDBF02067 17 17 0 0 0 SMALL GASTEIGER @ATOM 1 C 9.4830 3.7490 -0.3060 C.3 1 UNK -0.0273 2 O 8.8070 1.5930 -1.2480 O.3 1 UNK -0.4609 3 C1 9.3110 2.2360 -0.0660 C.3 1 UNK 0.1069 4 C2 10.6650 1.5780 0.2750 C.3 1 UNK 0.0433 5 C3 10.5340 0.0780 0.2290 C.2 1 UNK 0.1475 6 O1 11.2650 -0.6040 0.9280 O.2 1 UNK -0.2967 7 C4 9.5290 -0.5730 -0.6340 C.3 1 UNK 0.1033 8 C5 8.7000 0.1890 -1.3580 C.2 1 UNK 0.3146 9 O2 7.8250 -0.3180 -2.1210 O.2 1 UNK -0.2504 10 H 8.5335 4.1832 -0.5403 H 1 UNK 0.0265 11 H1 10.1580 3.9064 -1.1211 H 1 UNK 0.0265 12 H2 9.8768 4.2077 0.5768 H 1 UNK 0.0265 13 H3 8.6257 2.1203 0.7475 H 1 UNK 0.0735 14 H4 10.9674 1.8775 1.2567 H 1 UNK 0.0378 15 H5 11.3972 1.8891 -0.4406 H 1 UNK 0.0378 16 H6 10.0629 -1.1952 -1.3216 H 1 UNK 0.0456 17 H7 8.8809 -1.0687 0.0582 H 1 UNK 0.0456 @BOND 1 9 8 2 2 8 2 1 3 8 7 1 4 2 3 1 5 7 5 1 6 1 3 1 7 3 4 1 8 5 4 1 9 5 6 2 10 1 10 1 11 1 11 1 12 1 12 1 13 3 13 1 14 4 14 1 15 4 15 1 16 7 16 1 17 7 17 1 @MOLECULE FDBF02068 17 17 0 0 0 SMALL GASTEIGER @ATOM 1 C 8.3370 2.0000 1.1070 C.3 1 UNK -0.0273 2 O 8.8070 1.5930 -1.2480 O.3 1 UNK -0.4609 3 C1 9.3110 2.2360 -0.0660 C.3 1 UNK 0.1069 4 C2 10.6650 1.5780 0.2750 C.3 1 UNK 0.0433 5 C3 10.5340 0.0780 0.2290 C.2 1 UNK 0.1475 6 O1 11.2650 -0.6040 0.9280 O.2 1 UNK -0.2967 7 C4 9.5290 -0.5730 -0.6340 C.3 1 UNK 0.1033 8 C5 8.7000 0.1890 -1.3580 C.2 1 UNK 0.3146 9 O2 7.8250 -0.3180 -2.1210 O.2 1 UNK -0.2504 10 H 7.3932 2.4517 0.8833 H 1 UNK 0.0265 11 H1 8.7389 2.4361 1.9976 H 1 UNK 0.0265 12 H2 8.2034 0.9485 1.2536 H 1 UNK 0.0265 13 H3 9.4185 3.2881 -0.2285 H 1 UNK 0.0735 14 H4 10.9674 1.8775 1.2567 H 1 UNK 0.0378 15 H5 11.3972 1.8891 -0.4406 H 1 UNK 0.0378 16 H6 10.0629 -1.1952 -1.3216 H 1 UNK 0.0456 17 H7 8.8809 -1.0687 0.0582 H 1 UNK 0.0456 @BOND 1 9 8 2 2 8 2 1 3 8 7 1 4 2 3 1 5 7 5 1 6 3 4 1 7 3 1 1 8 5 4 1 9 5 6 2 10 1 10 1 11 1 11 1 12 1 12 1 13 3 13 1 14 4 14 1 15 4 15 1 16 7 16 1 17 7 17 1 @MOLECULE FDBF02069 17 17 0 0 0 SMALL GASTEIGER @ATOM 1 C 9.4460 -2.0760 -0.6680 C.3 1 UNK -0.0454 2 O 8.8070 1.5930 -1.2480 O.3 1 UNK -0.4637 3 C1 9.3110 2.2360 -0.0660 C.3 1 UNK 0.0991 4 C2 10.6650 1.5780 0.2750 C.3 1 UNK 0.0409 5 C3 10.5340 0.0780 0.2290 C.2 1 UNK 0.1500 6 O1 11.2650 -0.6040 0.9280 O.2 1 UNK -0.2964 7 C4 9.5290 -0.5730 -0.6340 C.3 1 UNK 0.1117 8 C5 8.7000 0.1890 -1.3580 C.2 1 UNK 0.3172 9 O2 7.8250 -0.3180 -2.1210 O.2 1 UNK -0.2501 10 H 8.6692 -2.3752 -1.3403 H 1 UNK 0.0242 11 H1 9.2296 -2.4435 0.3133 H 1 UNK 0.0242 12 H2 10.3802 -2.4774 -1.0012 H 1 UNK 0.0242 13 H3 8.6249 2.1021 0.7441 H 1 UNK 0.0701 14 H4 9.4317 3.2865 -0.2294 H 1 UNK 0.0701 15 H5 10.9674 1.8775 1.2567 H 1 UNK 0.0375 16 H6 11.3972 1.8891 -0.4406 H 1 UNK 0.0375 17 H7 9.2541 -1.0826 -1.5338 H 1 UNK 0.0489 @BOND 1 9 8 2 2 8 2 1 3 8 7 1 4 2 3 1 5 1 7 1 6 7 5 1 7 3 4 1 8 5 4 1 9 5 6 2 10 1 10 1 11 1 11 1 12 1 12 1 13 3 13 1 14 3 14 1 15 4 15 1 16 4 16 1 17 7 17 1 @MOLECULE FDBF02070 18 18 0 0 0 SMALL GASTEIGER @ATOM 1 N 5.3080 -1.2380 1.8470 N.pl3 1 UNK -0.2252 2 S 3.9730 -1.6740 2.6280 S.3 1 UNK -0.0061 3 O 4.3300 -2.6000 3.6860 O.3 1 UNK -0.2642 4 O1 3.2160 -0.4790 2.9430 O.3 1 UNK -0.2642 5 C 8.1990 -2.5800 0.0610 C.ar 1 UNK -0.0600 6 C1 7.2990 -1.6800 0.6390 C.ar 1 UNK -0.0393 7 C2 6.1600 -2.1380 1.3050 C.ar 1 UNK 0.0474 8 C3 5.9240 -3.5130 1.3970 C.ar 1 UNK -0.0393 9 C4 6.8180 -4.4190 0.8200 C.ar 1 UNK -0.0600 10 C5 7.9550 -3.9530 0.1550 C.ar 1 UNK -0.0616 11 H 5.5136 -0.2792 1.7597 H 1 UNK 0.1730 12 H1 4.8312 -3.3413 3.3114 H 1 UNK 0.2435 13 H2 3.0610 0.0289 2.1313 H 1 UNK 0.2435 14 H3 9.0371 -2.2333 -0.4313 H 1 UNK 0.0618 15 H4 7.4782 -0.6658 0.5729 H 1 UNK 0.0636 16 H5 5.0876 -3.8597 1.8922 H 1 UNK 0.0636 17 H6 6.6382 -5.4331 0.8851 H 1 UNK 0.0618 18 H7 8.6158 -4.6237 -0.2675 H 1 UNK 0.0618 @BOND 1 5 10 ar 2 5 6 ar 3 10 9 ar 4 6 7 ar 5 9 8 ar 6 7 8 ar 7 7 1 1 8 1 2 1 9 2 4 1 10 2 3 1 11 1 11 1 12 3 12 1 13 4 13 1 14 5 14 1 15 6 15 1 16 8 16 1 17 9 17 1 18 10 18 1 @MOLECULE FDBF02071 18 18 0 0 0 SMALL GASTEIGER @ATOM 1 N 3.2720 -2.1840 0.0660 N.ar 1 UNK -0.2367 2 C 3.1190 -2.5570 1.3530 C.ar 1 UNK 0.1687 3 C1 2.2630 -3.6080 1.6910 C.ar 1 UNK -0.0180 4 C2 1.5950 -4.2940 0.6740 C.ar 1 UNK -0.0454 5 C3 1.7890 -3.9090 -0.6550 C.ar 1 UNK 0.0730 6 C4 2.6430 -2.8380 -0.9330 C.ar 1 UNK 0.0414 7 S 3.9730 -1.6740 2.6280 S.3 1 UNK -0.0494 8 O 4.3300 -2.6000 3.6860 O.3 1 UNK -0.2752 9 O1 3.2160 -0.4790 2.9430 O.3 1 UNK -0.2752 10 F 0.7190 -5.8950 -1.3930 F 1 UNK -0.1658 11 C5 1.0820 -4.6450 -1.7910 C.3 1 UNK 0.4188 12 F1 -0.0310 -3.9520 -2.1510 F 1 UNK -0.1658 13 F2 1.9110 -4.7470 -2.8650 F 1 UNK -0.1658 14 H 2.1260 -3.8740 2.6787 H 1 UNK 0.0652 15 H1 0.9639 -5.0780 0.9022 H 1 UNK 0.0625 16 H2 2.7939 -2.5447 -1.9109 H 1 UNK 0.0836 17 H3 4.8312 -3.3413 3.3114 H 1 UNK 0.2422 18 H4 3.0610 0.0289 2.1313 H 1 UNK 0.2422 @BOND 1 13 11 1 2 12 11 1 3 11 10 1 4 11 5 1 5 6 5 ar 6 6 1 ar 7 5 4 ar 8 1 2 ar 9 4 3 ar 10 2 3 ar 11 2 7 1 12 7 9 1 13 7 8 1 14 3 14 1 15 4 15 1 16 6 16 1 17 8 17 1 18 9 18 1 @MOLECULE FDBF02072 20 20 0 0 0 SMALL GASTEIGER @ATOM 1 C 9.4830 3.7490 -0.3060 C.3 1 UNK -0.0247 2 C1 8.3370 2.0000 1.1070 C.3 1 UNK -0.0247 3 O 8.8070 1.5930 -1.2480 O.3 1 UNK -0.4579 4 C2 9.3110 2.2360 -0.0660 C.3 1 UNK 0.1146 5 C3 10.6650 1.5780 0.2750 C.3 1 UNK 0.0458 6 C4 10.5340 0.0780 0.2290 C.2 1 UNK 0.1477 7 O1 11.2650 -0.6040 0.9280 O.2 1 UNK -0.2967 8 C5 9.5290 -0.5730 -0.6340 C.3 1 UNK 0.1034 9 C6 8.7000 0.1890 -1.3580 C.2 1 UNK 0.3148 10 O2 7.8250 -0.3180 -2.1210 O.2 1 UNK -0.2504 11 H 10.1592 3.9064 -1.1202 H 1 UNK 0.0268 12 H1 9.8754 4.2079 0.5773 H 1 UNK 0.0268 13 H2 8.5338 4.1829 -0.5417 H 1 UNK 0.0268 14 H3 7.3932 2.4517 0.8833 H 1 UNK 0.0268 15 H4 8.7389 2.4361 1.9976 H 1 UNK 0.0268 16 H5 8.2034 0.9485 1.2536 H 1 UNK 0.0268 17 H6 10.9674 1.8775 1.2567 H 1 UNK 0.0381 18 H7 11.3972 1.8891 -0.4406 H 1 UNK 0.0381 19 H8 10.0629 -1.1952 -1.3216 H 1 UNK 0.0456 20 H9 8.8809 -1.0687 0.0582 H 1 UNK 0.0456 @BOND 1 10 9 2 2 9 3 1 3 9 8 1 4 3 4 1 5 8 6 1 6 1 4 1 7 4 5 1 8 4 2 1 9 6 5 1 10 6 7 2 11 1 11 1 12 1 12 1 13 1 13 1 14 2 14 1 15 2 15 1 16 2 16 1 17 5 17 1 18 5 18 1 19 8 19 1 20 8 20 1 @MOLECULE FDBF02073 20 20 0 0 0 SMALL GASTEIGER @ATOM 1 C 9.4830 3.7490 -0.3060 C.3 1 UNK -0.0181 2 C1 10.4210 4.0060 -1.5020 C.3 1 UNK -0.0619 3 O 8.8070 1.5930 -1.2480 O.3 1 UNK -0.4606 4 C2 9.3110 2.2360 -0.0660 C.3 1 UNK 0.1095 5 C3 10.6650 1.5780 0.2750 C.3 1 UNK 0.0435 6 C4 10.5340 0.0780 0.2290 C.2 1 UNK 0.1475 7 O1 11.2650 -0.6040 0.9280 O.2 1 UNK -0.2967 8 C5 9.5290 -0.5730 -0.6340 C.3 1 UNK 0.1033 9 C6 8.7000 0.1890 -1.3580 C.2 1 UNK 0.3146 10 O2 7.8250 -0.3180 -2.1210 O.2 1 UNK -0.2504 11 H 8.5267 4.1836 -0.5095 H 1 UNK 0.0298 12 H1 9.9117 4.1904 0.5694 H 1 UNK 0.0298 13 H2 10.0022 3.5687 -2.3842 H 1 UNK 0.0231 14 H3 11.3772 3.5676 -1.3060 H 1 UNK 0.0231 15 H4 10.5347 5.0601 -1.6460 H 1 UNK 0.0231 16 H5 8.6257 2.1203 0.7475 H 1 UNK 0.0738 17 H6 10.9674 1.8775 1.2567 H 1 UNK 0.0378 18 H7 11.3972 1.8891 -0.4406 H 1 UNK 0.0378 19 H8 10.0629 -1.1952 -1.3216 H 1 UNK 0.0456 20 H9 8.8809 -1.0687 0.0582 H 1 UNK 0.0456 @BOND 1 10 9 2 2 2 1 1 3 9 3 1 4 9 8 1 5 3 4 1 6 8 6 1 7 1 4 1 8 4 5 1 9 6 5 1 10 6 7 2 11 1 11 1 12 1 12 1 13 2 13 1 14 2 14 1 15 2 15 1 16 4 16 1 17 5 17 1 18 5 18 1 19 8 19 1 20 8 20 1 @MOLECULE FDBF02074 20 20 0 0 0 SMALL GASTEIGER @ATOM 1 C 9.4830 3.7490 -0.3060 C.3 1 UNK -0.0273 2 C1 9.4460 -2.0760 -0.6680 C.3 1 UNK -0.0454 3 O 8.8070 1.5930 -1.2480 O.3 1 UNK -0.4607 4 C2 9.3110 2.2360 -0.0660 C.3 1 UNK 0.1070 5 C3 10.6650 1.5780 0.2750 C.3 1 UNK 0.0435 6 C4 10.5340 0.0780 0.2290 C.2 1 UNK 0.1503 7 O1 11.2650 -0.6040 0.9280 O.2 1 UNK -0.2964 8 C5 9.5290 -0.5730 -0.6340 C.3 1 UNK 0.1117 9 C6 8.7000 0.1890 -1.3580 C.2 1 UNK 0.3174 10 O2 7.8250 -0.3180 -2.1210 O.2 1 UNK -0.2501 11 H 8.5335 4.1832 -0.5403 H 1 UNK 0.0265 12 H1 10.1580 3.9064 -1.1211 H 1 UNK 0.0265 13 H2 9.8768 4.2077 0.5768 H 1 UNK 0.0265 14 H3 8.6692 -2.3752 -1.3403 H 1 UNK 0.0242 15 H4 9.2296 -2.4435 0.3133 H 1 UNK 0.0242 16 H5 10.3802 -2.4774 -1.0012 H 1 UNK 0.0242 17 H6 8.6257 2.1203 0.7475 H 1 UNK 0.0735 18 H7 10.9674 1.8775 1.2567 H 1 UNK 0.0378 19 H8 11.3972 1.8891 -0.4406 H 1 UNK 0.0378 20 H9 9.2541 -1.0826 -1.5338 H 1 UNK 0.0489 @BOND 1 10 9 2 2 9 3 1 3 9 8 1 4 3 4 1 5 2 8 1 6 8 6 1 7 1 4 1 8 4 5 1 9 6 5 1 10 6 7 2 11 1 11 1 12 1 12 1 13 1 13 1 14 2 14 1 15 2 15 1 16 2 16 1 17 4 17 1 18 5 18 1 19 5 19 1 20 8 20 1 @MOLECULE FDBF02075 23 23 0 0 0 SMALL GASTEIGER @ATOM 1 C 8.3370 2.0000 1.1070 C.3 1 UNK -0.0155 2 C1 6.9020 2.4020 0.7140 C.3 1 UNK -0.0526 3 C2 5.9150 1.8350 1.7510 C.3 1 UNK -0.0652 4 O 8.8070 1.5930 -1.2480 O.3 1 UNK -0.4606 5 C3 9.3110 2.2360 -0.0660 C.3 1 UNK 0.1097 6 C4 10.6650 1.5780 0.2750 C.3 1 UNK 0.0435 7 C5 10.5340 0.0780 0.2290 C.2 1 UNK 0.1475 8 O1 11.2650 -0.6040 0.9280 O.2 1 UNK -0.2967 9 C6 9.5290 -0.5730 -0.6340 C.3 1 UNK 0.1033 10 C7 8.7000 0.1890 -1.3580 C.2 1 UNK 0.3146 11 O2 7.8250 -0.3180 -2.1210 O.2 1 UNK -0.2504 12 H 8.6488 2.5868 1.9457 H 1 UNK 0.0301 13 H1 8.3461 0.9597 1.3573 H 1 UNK 0.0301 14 H2 6.6716 2.0061 -0.2530 H 1 UNK 0.0264 15 H3 6.8221 3.4687 0.6876 H 1 UNK 0.0264 16 H4 5.9969 0.7684 1.7754 H 1 UNK 0.0230 17 H5 4.9168 2.1100 1.4809 H 1 UNK 0.0230 18 H6 6.1454 2.2326 2.7173 H 1 UNK 0.0230 19 H7 9.4185 3.2881 -0.2285 H 1 UNK 0.0738 20 H8 10.9674 1.8775 1.2567 H 1 UNK 0.0378 21 H9 11.3972 1.8891 -0.4406 H 1 UNK 0.0378 22 H10 10.0629 -1.1952 -1.3216 H 1 UNK 0.0456 23 H11 8.8809 -1.0687 0.0582 H 1 UNK 0.0456 @BOND 1 11 10 2 2 10 4 1 3 10 9 1 4 4 5 1 5 9 7 1 6 5 6 1 7 5 1 1 8 7 6 1 9 7 8 2 10 2 1 1 11 2 3 1 12 1 12 1 13 1 13 1 14 2 14 1 15 2 15 1 16 3 16 1 17 3 17 1 18 3 18 1 19 5 19 1 20 6 20 1 21 6 21 1 22 9 22 1 23 9 23 1 @MOLECULE FDBF02076 20 20 0 0 0 SMALL GASTEIGER @ATOM 1 C 8.3370 2.0000 1.1070 C.3 1 UNK -0.0273 2 C1 9.4460 -2.0760 -0.6680 C.3 1 UNK -0.0454 3 O 8.8070 1.5930 -1.2480 O.3 1 UNK -0.4607 4 C2 9.3110 2.2360 -0.0660 C.3 1 UNK 0.1070 5 C3 10.6650 1.5780 0.2750 C.3 1 UNK 0.0435 6 C4 10.5340 0.0780 0.2290 C.2 1 UNK 0.1503 7 O1 11.2650 -0.6040 0.9280 O.2 1 UNK -0.2964 8 C5 9.5290 -0.5730 -0.6340 C.3 1 UNK 0.1117 9 C6 8.7000 0.1890 -1.3580 C.2 1 UNK 0.3174 10 O2 7.8250 -0.3180 -2.1210 O.2 1 UNK -0.2501 11 H 7.3932 2.4517 0.8833 H 1 UNK 0.0265 12 H1 8.7389 2.4361 1.9976 H 1 UNK 0.0265 13 H2 8.2034 0.9485 1.2536 H 1 UNK 0.0265 14 H3 8.6692 -2.3752 -1.3403 H 1 UNK 0.0242 15 H4 9.2296 -2.4435 0.3133 H 1 UNK 0.0242 16 H5 10.3802 -2.4774 -1.0012 H 1 UNK 0.0242 17 H6 9.4185 3.2881 -0.2285 H 1 UNK 0.0735 18 H7 10.9674 1.8775 1.2567 H 1 UNK 0.0378 19 H8 11.3972 1.8891 -0.4406 H 1 UNK 0.0378 20 H9 9.2541 -1.0826 -1.5338 H 1 UNK 0.0489 @BOND 1 10 9 2 2 9 3 1 3 9 8 1 4 3 4 1 5 2 8 1 6 8 6 1 7 4 5 1 8 4 1 1 9 6 5 1 10 6 7 2 11 1 11 1 12 1 12 1 13 1 13 1 14 2 14 1 15 2 15 1 16 2 16 1 17 4 17 1 18 5 18 1 19 5 19 1 20 8 20 1 @MOLECULE FDBF02077 23 23 0 0 0 SMALL GASTEIGER @ATOM 1 C 9.4460 -2.0760 -0.6680 C.3 1 UNK -0.0335 2 O 8.8070 1.5930 -1.2480 O.3 1 UNK -0.4637 3 C1 9.3110 2.2360 -0.0660 C.3 1 UNK 0.0991 4 C2 10.6650 1.5780 0.2750 C.3 1 UNK 0.0410 5 C3 10.5340 0.0780 0.2290 C.2 1 UNK 0.1502 6 O1 11.2650 -0.6040 0.9280 O.2 1 UNK -0.2964 7 C4 9.5290 -0.5730 -0.6340 C.3 1 UNK 0.1145 8 C5 8.7000 0.1890 -1.3580 C.2 1 UNK 0.3175 9 O2 7.8250 -0.3180 -2.1210 O.2 1 UNK -0.2501 10 C6 9.4990 -2.6280 -2.1070 C.3 1 UNK -0.0548 11 C7 10.8740 -2.3270 -2.7320 C.3 1 UNK -0.0652 12 H 10.2673 -2.4794 -0.1133 H 1 UNK 0.0277 13 H1 8.5089 -2.3638 -0.2392 H 1 UNK 0.0277 14 H2 8.6249 2.1021 0.7441 H 1 UNK 0.0701 15 H3 9.4317 3.2865 -0.2294 H 1 UNK 0.0701 16 H4 10.9674 1.8775 1.2567 H 1 UNK 0.0375 17 H5 11.3972 1.8891 -0.4406 H 1 UNK 0.0375 18 H6 9.2541 -1.0826 -1.5338 H 1 UNK 0.0492 19 H7 9.3419 -3.6862 -2.0873 H 1 UNK 0.0263 20 H8 8.7352 -2.1605 -2.6926 H 1 UNK 0.0263 21 H9 11.6406 -2.7931 -2.1489 H 1 UNK 0.0230 22 H10 11.0335 -1.2691 -2.7506 H 1 UNK 0.0230 23 H11 10.9033 -2.7097 -3.7308 H 1 UNK 0.0230 @BOND 1 11 10 1 2 9 8 2 3 10 1 1 4 8 2 1 5 8 7 1 6 2 3 1 7 1 7 1 8 7 5 1 9 3 4 1 10 5 4 1 11 5 6 2 12 1 12 1 13 1 13 1 14 3 14 1 15 3 15 1 16 4 16 1 17 4 17 1 18 7 18 1 19 10 19 1 20 10 20 1 21 11 21 1 22 11 22 1 23 11 23 1 @MOLECULE FDBF02078 27 28 0 0 0 SMALL GASTEIGER @ATOM 1 C 9.4460 -2.0760 -0.6680 C.3 1 UNK -0.0079 2 O 8.8070 1.5930 -1.2480 O.3 1 UNK -0.4637 3 C1 9.3110 2.2360 -0.0660 C.3 1 UNK 0.0991 4 C2 10.6650 1.5780 0.2750 C.3 1 UNK 0.0410 5 C3 10.5340 0.0780 0.2290 C.2 1 UNK 0.1506 6 O1 11.2650 -0.6040 0.9280 O.2 1 UNK -0.2964 7 C4 9.5290 -0.5730 -0.6340 C.3 1 UNK 0.1184 8 C5 8.7000 0.1890 -1.3580 C.2 1 UNK 0.3178 9 O2 7.8250 -0.3180 -2.1210 O.2 1 UNK -0.2500 10 C6 8.1990 -2.5800 0.0610 C.ar 1 UNK -0.0462 11 C7 7.2990 -1.6800 0.6390 C.ar 1 UNK -0.0585 12 C8 6.1600 -2.1380 1.3050 C.ar 1 UNK -0.0615 13 C9 5.9240 -3.5130 1.3970 C.ar 1 UNK -0.0617 14 C10 6.8180 -4.4190 0.8200 C.ar 1 UNK -0.0615 15 C11 7.9550 -3.9530 0.1550 C.ar 1 UNK -0.0585 16 H 10.3149 -2.4839 -0.1953 H 1 UNK 0.0325 17 H1 9.3894 -2.3883 -1.6898 H 1 UNK 0.0325 18 H2 8.6249 2.1021 0.7441 H 1 UNK 0.0701 19 H3 9.4317 3.2865 -0.2294 H 1 UNK 0.0701 20 H4 10.9674 1.8775 1.2567 H 1 UNK 0.0375 21 H5 11.3972 1.8891 -0.4406 H 1 UNK 0.0375 22 H6 9.2541 -1.0826 -1.5338 H 1 UNK 0.0495 23 H7 7.4782 -0.6658 0.5729 H 1 UNK 0.0620 24 H8 5.4982 -1.4672 1.7257 H 1 UNK 0.0618 25 H9 5.0876 -3.8597 1.8922 H 1 UNK 0.0618 26 H10 6.6382 -5.4331 0.8851 H 1 UNK 0.0618 27 H11 8.6158 -4.6237 -0.2675 H 1 UNK 0.0620 @BOND 1 9 8 2 2 8 2 1 3 8 7 1 4 2 3 1 5 1 7 1 6 1 10 1 7 7 5 1 8 3 4 1 9 10 15 ar 10 10 11 ar 11 15 14 ar 12 5 4 1 13 5 6 2 14 11 12 ar 15 14 13 ar 16 12 13 ar 17 1 16 1 18 1 17 1 19 3 18 1 20 3 19 1 21 4 20 1 22 4 21 1 23 7 22 1 24 11 23 1 25 12 24 1 26 13 25 1 27 14 26 1 28 15 27 1 @MOLECULE FDBF02079 26 27 0 0 0 SMALL GASTEIGER @ATOM 1 N 3.2720 -2.1840 0.0660 N.ar 1 UNK -0.2354 2 C 3.1190 -2.5570 1.3530 C.ar 1 UNK 0.1969 3 C1 2.2630 -3.6080 1.6910 C.ar 1 UNK -0.0163 4 C2 1.5950 -4.2940 0.6740 C.ar 1 UNK -0.0570 5 C3 1.7890 -3.9090 -0.6550 C.ar 1 UNK -0.0435 6 C4 2.6430 -2.8380 -0.9330 C.ar 1 UNK 0.0298 7 N1 5.3080 -1.2380 1.8470 N.pl3 1 UNK -0.2149 8 S 3.9730 -1.6740 2.6280 S.O2 1 UNK 0.0896 9 O 4.3300 -2.6000 3.6860 O.2 1 UNK -0.1485 10 O1 3.2160 -0.4790 2.9430 O.2 1 UNK -0.1485 11 C5 8.1990 -2.5800 0.0610 C.ar 1 UNK -0.0600 12 C6 7.2990 -1.6800 0.6390 C.ar 1 UNK -0.0393 13 C7 6.1600 -2.1380 1.3050 C.ar 1 UNK 0.0481 14 C8 5.9240 -3.5130 1.3970 C.ar 1 UNK -0.0393 15 C9 6.8180 -4.4190 0.8200 C.ar 1 UNK -0.0600 16 C10 7.9550 -3.9530 0.1550 C.ar 1 UNK -0.0616 17 H 2.1260 -3.8740 2.6787 H 1 UNK 0.0653 18 H1 0.9639 -5.0780 0.9022 H 1 UNK 0.0619 19 H2 1.3088 -4.4080 -1.4201 H 1 UNK 0.0633 20 H3 2.7939 -2.5447 -1.9109 H 1 UNK 0.0830 21 H4 5.5136 -0.2792 1.7597 H 1 UNK 0.1737 22 H5 9.0371 -2.2333 -0.4313 H 1 UNK 0.0618 23 H6 7.4782 -0.6658 0.5729 H 1 UNK 0.0636 24 H7 5.0876 -3.8597 1.8922 H 1 UNK 0.0636 25 H8 6.6382 -5.4331 0.8851 H 1 UNK 0.0618 26 H9 8.6158 -4.6237 -0.2675 H 1 UNK 0.0618 @BOND 1 6 5 ar 2 6 1 ar 3 5 4 ar 4 11 16 ar 5 11 12 ar 6 1 2 ar 7 16 15 ar 8 12 13 ar 9 4 3 ar 10 15 14 ar 11 13 14 ar 12 13 7 1 13 2 3 ar 14 2 8 1 15 7 8 1 16 8 10 2 17 8 9 2 18 3 17 1 19 4 18 1 20 5 19 1 21 6 20 1 22 7 21 1 23 11 22 1 24 12 23 1 25 14 24 1 26 15 25 1 27 16 26 1 @MOLECULE FDBF02080 23 23 0 0 0 SMALL GASTEIGER @ATOM 1 N 5.3080 -1.2380 1.8470 N.pl3 1 UNK -0.3580 2 C 9.4460 -2.0760 -0.6680 C.3 1 UNK -0.0279 3 C1 9.4990 -2.6280 -2.1070 C.3 1 UNK -0.0519 4 C2 10.8740 -2.3270 -2.7320 C.3 1 UNK -0.0650 5 C3 8.1990 -2.5800 0.0610 C.ar 1 UNK -0.0456 6 C4 7.2990 -1.6800 0.6390 C.ar 1 UNK -0.0379 7 C5 6.1600 -2.1380 1.3050 C.ar 1 UNK 0.0248 8 C6 5.9240 -3.5130 1.3970 C.ar 1 UNK -0.0410 9 C7 6.8180 -4.4190 0.8200 C.ar 1 UNK -0.0598 10 C8 7.9550 -3.9530 0.1550 C.ar 1 UNK -0.0585 11 H 5.4950 -0.2745 1.7696 H 1 UNK 0.1423 12 H1 4.5009 -1.5464 2.3189 H 1 UNK 0.1423 13 H2 9.4239 -1.0068 -0.7029 H 1 UNK 0.0313 14 H3 10.3127 -2.4133 -0.1389 H 1 UNK 0.0313 15 H4 9.3419 -3.6862 -2.0873 H 1 UNK 0.0266 16 H5 8.7352 -2.1605 -2.6926 H 1 UNK 0.0266 17 H6 11.6406 -2.7931 -2.1489 H 1 UNK 0.0230 18 H7 11.0335 -1.2691 -2.7506 H 1 UNK 0.0230 19 H8 10.9033 -2.7097 -3.7308 H 1 UNK 0.0230 20 H9 7.4782 -0.6658 0.5729 H 1 UNK 0.0639 21 H10 5.0876 -3.8597 1.8922 H 1 UNK 0.0636 22 H11 6.6382 -5.4331 0.8851 H 1 UNK 0.0618 23 H12 8.6158 -4.6237 -0.2675 H 1 UNK 0.0620 @BOND 1 4 3 1 2 3 2 1 3 2 5 1 4 5 10 ar 5 5 6 ar 6 10 9 ar 7 6 7 ar 8 9 8 ar 9 7 8 ar 10 7 1 1 11 1 11 1 12 1 12 1 13 2 13 1 14 2 14 1 15 3 15 1 16 3 16 1 17 4 17 1 18 4 18 1 19 4 19 1 20 6 20 1 21 8 21 1 22 9 22 1 23 10 23 1 @MOLECULE FDBF02081 23 23 0 0 0 SMALL GASTEIGER @ATOM 1 C 9.4830 3.7490 -0.3060 C.3 1 UNK -0.0155 2 C1 8.3370 2.0000 1.1070 C.3 1 UNK -0.0244 3 C2 10.4210 4.0060 -1.5020 C.3 1 UNK -0.0617 4 O 8.8070 1.5930 -1.2480 O.3 1 UNK -0.4576 5 C3 9.3110 2.2360 -0.0660 C.3 1 UNK 0.1171 6 C4 10.6650 1.5780 0.2750 C.3 1 UNK 0.0461 7 C5 10.5340 0.0780 0.2290 C.2 1 UNK 0.1477 8 O1 11.2650 -0.6040 0.9280 O.2 1 UNK -0.2967 9 C6 9.5290 -0.5730 -0.6340 C.3 1 UNK 0.1034 10 C7 8.7000 0.1890 -1.3580 C.2 1 UNK 0.3148 11 O2 7.8250 -0.3180 -2.1210 O.2 1 UNK -0.2504 12 H 8.5267 4.1836 -0.5095 H 1 UNK 0.0301 13 H1 9.9117 4.1904 0.5694 H 1 UNK 0.0301 14 H2 7.3932 2.4517 0.8833 H 1 UNK 0.0268 15 H3 8.7389 2.4361 1.9976 H 1 UNK 0.0268 16 H4 8.2034 0.9485 1.2536 H 1 UNK 0.0268 17 H5 10.0022 3.5687 -2.3842 H 1 UNK 0.0231 18 H6 11.3772 3.5676 -1.3060 H 1 UNK 0.0231 19 H7 10.5347 5.0601 -1.6460 H 1 UNK 0.0231 20 H8 10.9674 1.8775 1.2567 H 1 UNK 0.0381 21 H9 11.3972 1.8891 -0.4406 H 1 UNK 0.0381 22 H10 10.0629 -1.1952 -1.3216 H 1 UNK 0.0456 23 H11 8.8809 -1.0687 0.0582 H 1 UNK 0.0456 @BOND 1 11 10 2 2 3 1 1 3 10 4 1 4 10 9 1 5 4 5 1 6 9 7 1 7 1 5 1 8 5 6 1 9 5 2 1 10 7 6 1 11 7 8 2 12 1 12 1 13 1 13 1 14 2 14 1 15 2 15 1 16 2 16 1 17 3 17 1 18 3 18 1 19 3 19 1 20 6 20 1 21 6 21 1 22 9 22 1 23 9 23 1 @MOLECULE FDBF02082 26 26 0 0 0 SMALL GASTEIGER @ATOM 1 C 9.4830 3.7490 -0.3060 C.3 1 UNK -0.0244 2 C1 8.3370 2.0000 1.1070 C.3 1 UNK -0.0129 3 C2 6.9020 2.4020 0.7140 C.3 1 UNK -0.0523 4 C3 5.9150 1.8350 1.7510 C.3 1 UNK -0.0652 5 O 8.8070 1.5930 -1.2480 O.3 1 UNK -0.4576 6 C4 9.3110 2.2360 -0.0660 C.3 1 UNK 0.1174 7 C5 10.6650 1.5780 0.2750 C.3 1 UNK 0.0461 8 C6 10.5340 0.0780 0.2290 C.2 1 UNK 0.1477 9 O1 11.2650 -0.6040 0.9280 O.2 1 UNK -0.2967 10 C7 9.5290 -0.5730 -0.6340 C.3 1 UNK 0.1034 11 C8 8.7000 0.1890 -1.3580 C.2 1 UNK 0.3148 12 O2 7.8250 -0.3180 -2.1210 O.2 1 UNK -0.2504 13 H 10.1592 3.9064 -1.1202 H 1 UNK 0.0268 14 H1 9.8754 4.2079 0.5773 H 1 UNK 0.0268 15 H2 8.5338 4.1829 -0.5417 H 1 UNK 0.0268 16 H3 8.6488 2.5868 1.9457 H 1 UNK 0.0304 17 H4 8.3461 0.9597 1.3573 H 1 UNK 0.0304 18 H5 6.6716 2.0061 -0.2530 H 1 UNK 0.0264 19 H6 6.8221 3.4687 0.6876 H 1 UNK 0.0264 20 H7 5.9969 0.7684 1.7754 H 1 UNK 0.0230 21 H8 4.9168 2.1100 1.4809 H 1 UNK 0.0230 22 H9 6.1454 2.2326 2.7173 H 1 UNK 0.0230 23 H10 10.9674 1.8775 1.2567 H 1 UNK 0.0381 24 H11 11.3972 1.8891 -0.4406 H 1 UNK 0.0381 25 H12 10.0629 -1.1952 -1.3216 H 1 UNK 0.0456 26 H13 8.8809 -1.0687 0.0582 H 1 UNK 0.0456 @BOND 1 12 11 2 2 11 5 1 3 11 10 1 4 5 6 1 5 10 8 1 6 1 6 1 7 6 7 1 8 6 2 1 9 8 7 1 10 8 9 2 11 3 2 1 12 3 4 1 13 1 13 1 14 1 14 1 15 1 15 1 16 2 16 1 17 2 17 1 18 3 18 1 19 3 19 1 20 4 20 1 21 4 21 1 22 4 22 1 23 7 23 1 24 7 24 1 25 10 25 1 26 10 26 1 @MOLECULE FDBF02083 23 23 0 0 0 SMALL GASTEIGER @ATOM 1 C 9.4830 3.7490 -0.3060 C.3 1 UNK -0.0247 2 C1 8.3370 2.0000 1.1070 C.3 1 UNK -0.0247 3 C2 9.4460 -2.0760 -0.6680 C.3 1 UNK -0.0454 4 O 8.8070 1.5930 -1.2480 O.3 1 UNK -0.4577 5 C3 9.3110 2.2360 -0.0660 C.3 1 UNK 0.1146 6 C4 10.6650 1.5780 0.2750 C.3 1 UNK 0.0461 7 C5 10.5340 0.0780 0.2290 C.2 1 UNK 0.1505 8 O1 11.2650 -0.6040 0.9280 O.2 1 UNK -0.2964 9 C6 9.5290 -0.5730 -0.6340 C.3 1 UNK 0.1118 10 C7 8.7000 0.1890 -1.3580 C.2 1 UNK 0.3177 11 O2 7.8250 -0.3180 -2.1210 O.2 1 UNK -0.2501 12 H 10.1592 3.9064 -1.1202 H 1 UNK 0.0268 13 H1 9.8754 4.2079 0.5773 H 1 UNK 0.0268 14 H2 8.5338 4.1829 -0.5417 H 1 UNK 0.0268 15 H3 7.3932 2.4517 0.8833 H 1 UNK 0.0268 16 H4 8.7389 2.4361 1.9976 H 1 UNK 0.0268 17 H5 8.2034 0.9485 1.2536 H 1 UNK 0.0268 18 H6 8.6692 -2.3752 -1.3403 H 1 UNK 0.0242 19 H7 9.2296 -2.4435 0.3133 H 1 UNK 0.0242 20 H8 10.3802 -2.4774 -1.0012 H 1 UNK 0.0242 21 H9 10.9674 1.8775 1.2567 H 1 UNK 0.0381 22 H10 11.3972 1.8891 -0.4406 H 1 UNK 0.0381 23 H11 9.2541 -1.0826 -1.5338 H 1 UNK 0.0489 @BOND 1 11 10 2 2 10 4 1 3 10 9 1 4 4 5 1 5 3 9 1 6 9 7 1 7 1 5 1 8 5 6 1 9 5 2 1 10 7 6 1 11 7 8 2 12 1 12 1 13 1 13 1 14 1 14 1 15 2 15 1 16 2 16 1 17 2 17 1 18 3 18 1 19 3 19 1 20 3 20 1 21 6 21 1 22 6 22 1 23 9 23 1 @MOLECULE FDBF02084 23 23 0 0 0 SMALL GASTEIGER @ATOM 1 C 9.4830 3.7490 -0.3060 C.3 1 UNK -0.0181 2 C1 10.4210 4.0060 -1.5020 C.3 1 UNK -0.0619 3 C2 9.4460 -2.0760 -0.6680 C.3 1 UNK -0.0454 4 O 8.8070 1.5930 -1.2480 O.3 1 UNK -0.4605 5 C3 9.3110 2.2360 -0.0660 C.3 1 UNK 0.1095 6 C4 10.6650 1.5780 0.2750 C.3 1 UNK 0.0438 7 C5 10.5340 0.0780 0.2290 C.2 1 UNK 0.1503 8 O1 11.2650 -0.6040 0.9280 O.2 1 UNK -0.2964 9 C6 9.5290 -0.5730 -0.6340 C.3 1 UNK 0.1117 10 C7 8.7000 0.1890 -1.3580 C.2 1 UNK 0.3174 11 O2 7.8250 -0.3180 -2.1210 O.2 1 UNK -0.2501 12 H 8.5267 4.1836 -0.5095 H 1 UNK 0.0298 13 H1 9.9117 4.1904 0.5694 H 1 UNK 0.0298 14 H2 10.0022 3.5687 -2.3842 H 1 UNK 0.0231 15 H3 11.3772 3.5676 -1.3060 H 1 UNK 0.0231 16 H4 10.5347 5.0601 -1.6460 H 1 UNK 0.0231 17 H5 8.6692 -2.3752 -1.3403 H 1 UNK 0.0242 18 H6 9.2296 -2.4435 0.3133 H 1 UNK 0.0242 19 H7 10.3802 -2.4774 -1.0012 H 1 UNK 0.0242 20 H8 8.6257 2.1203 0.7475 H 1 UNK 0.0738 21 H9 10.9674 1.8775 1.2567 H 1 UNK 0.0378 22 H10 11.3972 1.8891 -0.4406 H 1 UNK 0.0378 23 H11 9.2541 -1.0826 -1.5338 H 1 UNK 0.0489 @BOND 1 11 10 2 2 2 1 1 3 10 4 1 4 10 9 1 5 4 5 1 6 3 9 1 7 9 7 1 8 1 5 1 9 5 6 1 10 7 6 1 11 7 8 2 12 1 12 1 13 1 13 1 14 2 14 1 15 2 15 1 16 2 16 1 17 3 17 1 18 3 18 1 19 3 19 1 20 5 20 1 21 6 21 1 22 6 22 1 23 9 23 1 @MOLECULE FDBF02085 26 26 0 0 0 SMALL GASTEIGER @ATOM 1 C 9.4830 3.7490 -0.3060 C.3 1 UNK -0.0273 2 C1 9.4460 -2.0760 -0.6680 C.3 1 UNK -0.0335 3 O 8.8070 1.5930 -1.2480 O.3 1 UNK -0.4607 4 C2 9.3110 2.2360 -0.0660 C.3 1 UNK 0.1070 5 C3 10.6650 1.5780 0.2750 C.3 1 UNK 0.0435 6 C4 10.5340 0.0780 0.2290 C.2 1 UNK 0.1505 7 O1 11.2650 -0.6040 0.9280 O.2 1 UNK -0.2964 8 C5 9.5290 -0.5730 -0.6340 C.3 1 UNK 0.1145 9 C6 8.7000 0.1890 -1.3580 C.2 1 UNK 0.3177 10 O2 7.8250 -0.3180 -2.1210 O.2 1 UNK -0.2501 11 C7 9.4990 -2.6280 -2.1070 C.3 1 UNK -0.0548 12 C8 10.8740 -2.3270 -2.7320 C.3 1 UNK -0.0652 13 H 8.5335 4.1832 -0.5403 H 1 UNK 0.0265 14 H1 10.1580 3.9064 -1.1211 H 1 UNK 0.0265 15 H2 9.8768 4.2077 0.5768 H 1 UNK 0.0265 16 H3 10.2673 -2.4794 -0.1133 H 1 UNK 0.0277 17 H4 8.5089 -2.3638 -0.2392 H 1 UNK 0.0277 18 H5 8.6257 2.1203 0.7475 H 1 UNK 0.0735 19 H6 10.9674 1.8775 1.2567 H 1 UNK 0.0378 20 H7 11.3972 1.8891 -0.4406 H 1 UNK 0.0378 21 H8 9.2541 -1.0826 -1.5338 H 1 UNK 0.0492 22 H9 9.3419 -3.6862 -2.0873 H 1 UNK 0.0263 23 H10 8.7352 -2.1605 -2.6926 H 1 UNK 0.0263 24 H11 11.6406 -2.7931 -2.1489 H 1 UNK 0.0230 25 H12 11.0335 -1.2691 -2.7506 H 1 UNK 0.0230 26 H13 10.9033 -2.7097 -3.7308 H 1 UNK 0.0230 @BOND 1 12 11 1 2 10 9 2 3 11 2 1 4 9 3 1 5 9 8 1 6 3 4 1 7 2 8 1 8 8 6 1 9 1 4 1 10 4 5 1 11 6 5 1 12 6 7 2 13 1 13 1 14 1 14 1 15 1 15 1 16 2 16 1 17 2 17 1 18 4 18 1 19 5 19 1 20 5 20 1 21 8 21 1 22 11 22 1 23 11 23 1 24 12 24 1 25 12 25 1 26 12 26 1 @MOLECULE FDBF02086 30 31 0 0 0 SMALL GASTEIGER @ATOM 1 C 9.4830 3.7490 -0.3060 C.3 1 UNK -0.0273 2 C1 9.4460 -2.0760 -0.6680 C.3 1 UNK -0.0079 3 O 8.8070 1.5930 -1.2480 O.3 1 UNK -0.4607 4 C2 9.3110 2.2360 -0.0660 C.3 1 UNK 0.1070 5 C3 10.6650 1.5780 0.2750 C.3 1 UNK 0.0436 6 C4 10.5340 0.0780 0.2290 C.2 1 UNK 0.1508 7 O1 11.2650 -0.6040 0.9280 O.2 1 UNK -0.2964 8 C5 9.5290 -0.5730 -0.6340 C.3 1 UNK 0.1184 9 C6 8.7000 0.1890 -1.3580 C.2 1 UNK 0.3180 10 O2 7.8250 -0.3180 -2.1210 O.2 1 UNK -0.2500 11 C7 8.1990 -2.5800 0.0610 C.ar 1 UNK -0.0462 12 C8 7.2990 -1.6800 0.6390 C.ar 1 UNK -0.0585 13 C9 6.1600 -2.1380 1.3050 C.ar 1 UNK -0.0615 14 C10 5.9240 -3.5130 1.3970 C.ar 1 UNK -0.0617 15 C11 6.8180 -4.4190 0.8200 C.ar 1 UNK -0.0615 16 C12 7.9550 -3.9530 0.1550 C.ar 1 UNK -0.0585 17 H 8.5335 4.1832 -0.5403 H 1 UNK 0.0265 18 H1 10.1580 3.9064 -1.1211 H 1 UNK 0.0265 19 H2 9.8768 4.2077 0.5768 H 1 UNK 0.0265 20 H3 10.3149 -2.4839 -0.1953 H 1 UNK 0.0325 21 H4 9.3894 -2.3883 -1.6898 H 1 UNK 0.0325 22 H5 8.6257 2.1203 0.7475 H 1 UNK 0.0735 23 H6 10.9674 1.8775 1.2567 H 1 UNK 0.0378 24 H7 11.3972 1.8891 -0.4406 H 1 UNK 0.0378 25 H8 9.2541 -1.0826 -1.5338 H 1 UNK 0.0495 26 H9 7.4782 -0.6658 0.5729 H 1 UNK 0.0620 27 H10 5.4982 -1.4672 1.7257 H 1 UNK 0.0618 28 H11 5.0876 -3.8597 1.8922 H 1 UNK 0.0618 29 H12 6.6382 -5.4331 0.8851 H 1 UNK 0.0618 30 H13 8.6158 -4.6237 -0.2675 H 1 UNK 0.0620 @BOND 1 10 9 2 2 9 3 1 3 9 8 1 4 3 4 1 5 2 8 1 6 2 11 1 7 8 6 1 8 1 4 1 9 4 5 1 10 11 16 ar 11 11 12 ar 12 16 15 ar 13 6 5 1 14 6 7 2 15 12 13 ar 16 15 14 ar 17 13 14 ar 18 1 17 1 19 1 18 1 20 1 19 1 21 2 20 1 22 2 21 1 23 4 22 1 24 5 23 1 25 5 24 1 26 8 25 1 27 12 26 1 28 13 27 1 29 14 28 1 30 15 29 1 31 16 30 1 @MOLECULE FDBF02087 26 26 0 0 0 SMALL GASTEIGER @ATOM 1 C 8.3370 2.0000 1.1070 C.3 1 UNK -0.0155 2 C1 9.4460 -2.0760 -0.6680 C.3 1 UNK -0.0454 3 C2 6.9020 2.4020 0.7140 C.3 1 UNK -0.0526 4 C3 5.9150 1.8350 1.7510 C.3 1 UNK -0.0652 5 O 8.8070 1.5930 -1.2480 O.3 1 UNK -0.4604 6 C4 9.3110 2.2360 -0.0660 C.3 1 UNK 0.1097 7 C5 10.6650 1.5780 0.2750 C.3 1 UNK 0.0438 8 C6 10.5340 0.0780 0.2290 C.2 1 UNK 0.1503 9 O1 11.2650 -0.6040 0.9280 O.2 1 UNK -0.2964 10 C7 9.5290 -0.5730 -0.6340 C.3 1 UNK 0.1117 11 C8 8.7000 0.1890 -1.3580 C.2 1 UNK 0.3174 12 O2 7.8250 -0.3180 -2.1210 O.2 1 UNK -0.2501 13 H 8.6488 2.5868 1.9457 H 1 UNK 0.0301 14 H1 8.3461 0.9597 1.3573 H 1 UNK 0.0301 15 H2 8.6692 -2.3752 -1.3403 H 1 UNK 0.0242 16 H3 9.2296 -2.4435 0.3133 H 1 UNK 0.0242 17 H4 10.3802 -2.4774 -1.0012 H 1 UNK 0.0242 18 H5 6.6716 2.0061 -0.2530 H 1 UNK 0.0264 19 H6 6.8221 3.4687 0.6876 H 1 UNK 0.0264 20 H7 5.9969 0.7684 1.7754 H 1 UNK 0.0230 21 H8 4.9168 2.1100 1.4809 H 1 UNK 0.0230 22 H9 6.1454 2.2326 2.7173 H 1 UNK 0.0230 23 H10 9.4185 3.2881 -0.2285 H 1 UNK 0.0738 24 H11 10.9674 1.8775 1.2567 H 1 UNK 0.0378 25 H12 11.3972 1.8891 -0.4406 H 1 UNK 0.0378 26 H13 9.2541 -1.0826 -1.5338 H 1 UNK 0.0489 @BOND 1 12 11 2 2 11 5 1 3 11 10 1 4 5 6 1 5 2 10 1 6 10 8 1 7 6 7 1 8 6 1 1 9 8 7 1 10 8 9 2 11 3 1 1 12 3 4 1 13 1 13 1 14 1 14 1 15 2 15 1 16 2 16 1 17 2 17 1 18 3 18 1 19 3 19 1 20 4 20 1 21 4 21 1 22 4 22 1 23 6 23 1 24 7 24 1 25 7 25 1 26 10 26 1 @MOLECULE FDBF02088 26 26 0 0 0 SMALL GASTEIGER @ATOM 1 C 8.3370 2.0000 1.1070 C.3 1 UNK -0.0273 2 C1 9.4460 -2.0760 -0.6680 C.3 1 UNK -0.0335 3 O 8.8070 1.5930 -1.2480 O.3 1 UNK -0.4607 4 C2 9.3110 2.2360 -0.0660 C.3 1 UNK 0.1070 5 C3 10.6650 1.5780 0.2750 C.3 1 UNK 0.0435 6 C4 10.5340 0.0780 0.2290 C.2 1 UNK 0.1505 7 O1 11.2650 -0.6040 0.9280 O.2 1 UNK -0.2964 8 C5 9.5290 -0.5730 -0.6340 C.3 1 UNK 0.1145 9 C6 8.7000 0.1890 -1.3580 C.2 1 UNK 0.3177 10 O2 7.8250 -0.3180 -2.1210 O.2 1 UNK -0.2501 11 C7 9.4990 -2.6280 -2.1070 C.3 1 UNK -0.0548 12 C8 10.8740 -2.3270 -2.7320 C.3 1 UNK -0.0652 13 H 7.3932 2.4517 0.8833 H 1 UNK 0.0265 14 H1 8.7389 2.4361 1.9976 H 1 UNK 0.0265 15 H2 8.2034 0.9485 1.2536 H 1 UNK 0.0265 16 H3 10.2673 -2.4794 -0.1133 H 1 UNK 0.0277 17 H4 8.5089 -2.3638 -0.2392 H 1 UNK 0.0277 18 H5 9.4185 3.2881 -0.2285 H 1 UNK 0.0735 19 H6 10.9674 1.8775 1.2567 H 1 UNK 0.0378 20 H7 11.3972 1.8891 -0.4406 H 1 UNK 0.0378 21 H8 9.2541 -1.0826 -1.5338 H 1 UNK 0.0492 22 H9 9.3419 -3.6862 -2.0873 H 1 UNK 0.0263 23 H10 8.7352 -2.1605 -2.6926 H 1 UNK 0.0263 24 H11 11.6406 -2.7931 -2.1489 H 1 UNK 0.0230 25 H12 11.0335 -1.2691 -2.7506 H 1 UNK 0.0230 26 H13 10.9033 -2.7097 -3.7308 H 1 UNK 0.0230 @BOND 1 12 11 1 2 10 9 2 3 11 2 1 4 9 3 1 5 9 8 1 6 3 4 1 7 2 8 1 8 8 6 1 9 4 5 1 10 4 1 1 11 6 5 1 12 6 7 2 13 1 13 1 14 1 14 1 15 1 15 1 16 2 16 1 17 2 17 1 18 4 18 1 19 5 19 1 20 5 20 1 21 8 21 1 22 11 22 1 23 11 23 1 24 12 24 1 25 12 25 1 26 12 26 1 @MOLECULE FDBF02089 21 21 0 0 0 SMALL GASTEIGER @ATOM 1 S 3.9730 -1.6740 2.6280 S.3 1 UNK -0.0061 2 O 4.3300 -2.6000 3.6860 O.3 1 UNK -0.2642 3 O1 3.2160 -0.4790 2.9430 O.3 1 UNK -0.2642 4 N 5.3080 -1.2380 1.8470 N.pl3 1 UNK -0.2252 5 C 9.4460 -2.0760 -0.6680 C.3 1 UNK -0.0397 6 C1 8.1990 -2.5800 0.0610 C.ar 1 UNK -0.0487 7 C2 7.2990 -1.6800 0.6390 C.ar 1 UNK -0.0364 8 C3 6.1600 -2.1380 1.3050 C.ar 1 UNK 0.0476 9 C4 5.9240 -3.5130 1.3970 C.ar 1 UNK -0.0393 10 C5 6.8180 -4.4190 0.8200 C.ar 1 UNK -0.0597 11 C6 7.9550 -3.9530 0.1550 C.ar 1 UNK -0.0587 12 H 4.8312 -3.3413 3.3114 H 1 UNK 0.2435 13 H1 3.0610 0.0289 2.1313 H 1 UNK 0.2435 14 H2 5.5136 -0.2792 1.7597 H 1 UNK 0.1730 15 H3 10.0045 -2.9103 -1.0380 H 1 UNK 0.0278 16 H4 10.0527 -1.5133 0.0104 H 1 UNK 0.0278 17 H5 9.1530 -1.4519 -1.4862 H 1 UNK 0.0278 18 H6 7.4782 -0.6658 0.5729 H 1 UNK 0.0639 19 H7 5.0876 -3.8597 1.8922 H 1 UNK 0.0636 20 H8 6.6382 -5.4331 0.8851 H 1 UNK 0.0618 21 H9 8.6158 -4.6237 -0.2675 H 1 UNK 0.0620 @BOND 1 5 6 1 2 6 11 ar 3 6 7 ar 4 11 10 ar 5 7 8 ar 6 10 9 ar 7 8 9 ar 8 8 4 1 9 4 1 1 10 1 3 1 11 1 2 1 12 2 12 1 13 3 13 1 14 4 14 1 15 5 15 1 16 5 16 1 17 5 17 1 18 7 18 1 19 9 19 1 20 10 20 1 21 11 21 1 @MOLECULE FDBF02090 30 31 0 0 0 SMALL GASTEIGER @ATOM 1 C 8.3370 2.0000 1.1070 C.3 1 UNK -0.0273 2 C1 9.4460 -2.0760 -0.6680 C.3 1 UNK -0.0079 3 O 8.8070 1.5930 -1.2480 O.3 1 UNK -0.4607 4 C2 9.3110 2.2360 -0.0660 C.3 1 UNK 0.1070 5 C3 10.6650 1.5780 0.2750 C.3 1 UNK 0.0436 6 C4 10.5340 0.0780 0.2290 C.2 1 UNK 0.1508 7 O1 11.2650 -0.6040 0.9280 O.2 1 UNK -0.2964 8 C5 9.5290 -0.5730 -0.6340 C.3 1 UNK 0.1184 9 C6 8.7000 0.1890 -1.3580 C.2 1 UNK 0.3180 10 O2 7.8250 -0.3180 -2.1210 O.2 1 UNK -0.2500 11 C7 8.1990 -2.5800 0.0610 C.ar 1 UNK -0.0462 12 C8 7.2990 -1.6800 0.6390 C.ar 1 UNK -0.0585 13 C9 6.1600 -2.1380 1.3050 C.ar 1 UNK -0.0615 14 C10 5.9240 -3.5130 1.3970 C.ar 1 UNK -0.0617 15 C11 6.8180 -4.4190 0.8200 C.ar 1 UNK -0.0615 16 C12 7.9550 -3.9530 0.1550 C.ar 1 UNK -0.0585 17 H 7.3932 2.4517 0.8833 H 1 UNK 0.0265 18 H1 8.7389 2.4361 1.9976 H 1 UNK 0.0265 19 H2 8.2034 0.9485 1.2536 H 1 UNK 0.0265 20 H3 10.3149 -2.4839 -0.1953 H 1 UNK 0.0325 21 H4 9.3894 -2.3883 -1.6898 H 1 UNK 0.0325 22 H5 9.4185 3.2881 -0.2285 H 1 UNK 0.0735 23 H6 10.9674 1.8775 1.2567 H 1 UNK 0.0378 24 H7 11.3972 1.8891 -0.4406 H 1 UNK 0.0378 25 H8 9.2541 -1.0826 -1.5338 H 1 UNK 0.0495 26 H9 7.4782 -0.6658 0.5729 H 1 UNK 0.0620 27 H10 5.4982 -1.4672 1.7257 H 1 UNK 0.0618 28 H11 5.0876 -3.8597 1.8922 H 1 UNK 0.0618 29 H12 6.6382 -5.4331 0.8851 H 1 UNK 0.0618 30 H13 8.6158 -4.6237 -0.2675 H 1 UNK 0.0620 @BOND 1 10 9 2 2 9 3 1 3 9 8 1 4 3 4 1 5 2 8 1 6 2 11 1 7 8 6 1 8 4 5 1 9 4 1 1 10 11 16 ar 11 11 12 ar 12 16 15 ar 13 6 5 1 14 6 7 2 15 12 13 ar 16 15 14 ar 17 13 14 ar 18 1 17 1 19 1 18 1 20 1 19 1 21 2 20 1 22 2 21 1 23 4 22 1 24 5 23 1 25 5 24 1 26 8 25 1 27 12 26 1 28 13 27 1 29 14 28 1 30 15 29 1 31 16 30 1 @MOLECULE FDBF02091 29 29 0 0 0 SMALL GASTEIGER @ATOM 1 C 9.4830 3.7490 -0.3060 C.3 1 UNK -0.0152 2 C1 8.3370 2.0000 1.1070 C.3 1 UNK -0.0127 3 C2 10.4210 4.0060 -1.5020 C.3 1 UNK -0.0616 4 O 8.8070 1.5930 -1.2480 O.3 1 UNK -0.4574 5 C3 9.3110 2.2360 -0.0660 C.3 1 UNK 0.1199 6 C4 10.6650 1.5780 0.2750 C.3 1 UNK 0.0463 7 C5 10.5340 0.0780 0.2290 C.2 1 UNK 0.1477 8 O1 11.2650 -0.6040 0.9280 O.2 1 UNK -0.2967 9 C6 9.5290 -0.5730 -0.6340 C.3 1 UNK 0.1034 10 C7 8.7000 0.1890 -1.3580 C.2 1 UNK 0.3148 11 O2 7.8250 -0.3180 -2.1210 O.2 1 UNK -0.2504 12 C8 6.9020 2.4020 0.7140 C.3 1 UNK -0.0523 13 C9 5.9150 1.8350 1.7510 C.3 1 UNK -0.0652 14 H 8.5267 4.1836 -0.5095 H 1 UNK 0.0301 15 H1 9.9117 4.1904 0.5694 H 1 UNK 0.0301 16 H2 8.6488 2.5868 1.9457 H 1 UNK 0.0304 17 H3 8.3461 0.9597 1.3573 H 1 UNK 0.0304 18 H4 10.0022 3.5687 -2.3842 H 1 UNK 0.0231 19 H5 11.3772 3.5676 -1.3060 H 1 UNK 0.0231 20 H6 10.5347 5.0601 -1.6460 H 1 UNK 0.0231 21 H7 10.9674 1.8775 1.2567 H 1 UNK 0.0381 22 H8 11.3972 1.8891 -0.4406 H 1 UNK 0.0381 23 H9 10.0629 -1.1952 -1.3216 H 1 UNK 0.0456 24 H10 8.8809 -1.0687 0.0582 H 1 UNK 0.0456 25 H11 6.6716 2.0061 -0.2530 H 1 UNK 0.0264 26 H12 6.8221 3.4687 0.6876 H 1 UNK 0.0264 27 H13 5.9969 0.7684 1.7754 H 1 UNK 0.0230 28 H14 4.9168 2.1100 1.4809 H 1 UNK 0.0230 29 H15 6.1454 2.2326 2.7173 H 1 UNK 0.0230 @BOND 1 11 10 2 2 3 1 1 3 10 4 1 4 10 9 1 5 4 5 1 6 9 7 1 7 1 5 1 8 5 6 1 9 5 2 1 10 7 6 1 11 7 8 2 12 12 2 1 13 12 13 1 14 1 14 1 15 1 15 1 16 2 16 1 17 2 17 1 18 3 18 1 19 3 19 1 20 3 20 1 21 6 21 1 22 6 22 1 23 9 23 1 24 9 24 1 25 12 25 1 26 12 26 1 27 13 27 1 28 13 28 1 29 13 29 1 @MOLECULE FDBF02092 26 26 0 0 0 SMALL GASTEIGER @ATOM 1 C 9.4830 3.7490 -0.3060 C.3 1 UNK -0.0155 2 C1 8.3370 2.0000 1.1070 C.3 1 UNK -0.0244 3 C2 10.4210 4.0060 -1.5020 C.3 1 UNK -0.0617 4 O 8.8070 1.5930 -1.2480 O.3 1 UNK -0.4575 5 C3 9.3110 2.2360 -0.0660 C.3 1 UNK 0.1172 6 C4 10.6650 1.5780 0.2750 C.3 1 UNK 0.0464 7 C5 10.5340 0.0780 0.2290 C.2 1 UNK 0.1505 8 O1 11.2650 -0.6040 0.9280 O.2 1 UNK -0.2964 9 C6 9.5290 -0.5730 -0.6340 C.3 1 UNK 0.1118 10 C7 8.7000 0.1890 -1.3580 C.2 1 UNK 0.3177 11 O2 7.8250 -0.3180 -2.1210 O.2 1 UNK -0.2501 12 C8 9.4460 -2.0760 -0.6680 C.3 1 UNK -0.0454 13 H 8.5267 4.1836 -0.5095 H 1 UNK 0.0301 14 H1 9.9117 4.1904 0.5694 H 1 UNK 0.0301 15 H2 7.3932 2.4517 0.8833 H 1 UNK 0.0268 16 H3 8.7389 2.4361 1.9976 H 1 UNK 0.0268 17 H4 8.2034 0.9485 1.2536 H 1 UNK 0.0268 18 H5 10.0022 3.5687 -2.3842 H 1 UNK 0.0231 19 H6 11.3772 3.5676 -1.3060 H 1 UNK 0.0231 20 H7 10.5347 5.0601 -1.6460 H 1 UNK 0.0231 21 H8 10.9674 1.8775 1.2567 H 1 UNK 0.0381 22 H9 11.3972 1.8891 -0.4406 H 1 UNK 0.0381 23 H10 9.2541 -1.0826 -1.5338 H 1 UNK 0.0489 24 H11 9.6945 -2.4688 0.2958 H 1 UNK 0.0242 25 H12 10.1331 -2.4548 -1.3955 H 1 UNK 0.0242 26 H13 8.4514 -2.3725 -0.9284 H 1 UNK 0.0242 @BOND 1 11 10 2 2 3 1 1 3 10 4 1 4 10 9 1 5 4 5 1 6 12 9 1 7 9 7 1 8 1 5 1 9 5 6 1 10 5 2 1 11 7 6 1 12 7 8 2 13 1 13 1 14 1 14 1 15 2 15 1 16 2 16 1 17 2 17 1 18 3 18 1 19 3 19 1 20 3 20 1 21 6 21 1 22 6 22 1 23 9 23 1 24 12 24 1 25 12 25 1 26 12 26 1 @MOLECULE FDBF02093 29 29 0 0 0 SMALL GASTEIGER @ATOM 1 C 9.4830 3.7490 -0.3060 C.3 1 UNK -0.0244 2 C1 8.3370 2.0000 1.1070 C.3 1 UNK -0.0129 3 O 8.8070 1.5930 -1.2480 O.3 1 UNK -0.4574 4 C2 9.3110 2.2360 -0.0660 C.3 1 UNK 0.1174 5 C3 10.6650 1.5780 0.2750 C.3 1 UNK 0.0464 6 C4 10.5340 0.0780 0.2290 C.2 1 UNK 0.1505 7 O1 11.2650 -0.6040 0.9280 O.2 1 UNK -0.2964 8 C5 9.5290 -0.5730 -0.6340 C.3 1 UNK 0.1118 9 C6 8.7000 0.1890 -1.3580 C.2 1 UNK 0.3177 10 O2 7.8250 -0.3180 -2.1210 O.2 1 UNK -0.2501 11 C7 9.4460 -2.0760 -0.6680 C.3 1 UNK -0.0454 12 C8 6.9020 2.4020 0.7140 C.3 1 UNK -0.0523 13 C9 5.9150 1.8350 1.7510 C.3 1 UNK -0.0652 14 H 10.1592 3.9064 -1.1202 H 1 UNK 0.0268 15 H1 9.8754 4.2079 0.5773 H 1 UNK 0.0268 16 H2 8.5338 4.1829 -0.5417 H 1 UNK 0.0268 17 H3 8.6488 2.5868 1.9457 H 1 UNK 0.0304 18 H4 8.3461 0.9597 1.3573 H 1 UNK 0.0304 19 H5 10.9674 1.8775 1.2567 H 1 UNK 0.0381 20 H6 11.3972 1.8891 -0.4406 H 1 UNK 0.0381 21 H7 9.2541 -1.0826 -1.5338 H 1 UNK 0.0489 22 H8 9.6945 -2.4688 0.2958 H 1 UNK 0.0242 23 H9 10.1331 -2.4548 -1.3955 H 1 UNK 0.0242 24 H10 8.4514 -2.3725 -0.9284 H 1 UNK 0.0242 25 H11 6.6716 2.0061 -0.2530 H 1 UNK 0.0264 26 H12 6.8221 3.4687 0.6876 H 1 UNK 0.0264 27 H13 5.9969 0.7684 1.7754 H 1 UNK 0.0230 28 H14 4.9168 2.1100 1.4809 H 1 UNK 0.0230 29 H15 6.1454 2.2326 2.7173 H 1 UNK 0.0230 @BOND 1 10 9 2 2 9 3 1 3 9 8 1 4 3 4 1 5 11 8 1 6 8 6 1 7 1 4 1 8 4 5 1 9 4 2 1 10 6 5 1 11 6 7 2 12 12 2 1 13 12 13 1 14 1 14 1 15 1 15 1 16 1 16 1 17 2 17 1 18 2 18 1 19 5 19 1 20 5 20 1 21 8 21 1 22 11 22 1 23 11 23 1 24 11 24 1 25 12 25 1 26 12 26 1 27 13 27 1 28 13 28 1 29 13 29 1 @MOLECULE FDBF02094 29 29 0 0 0 SMALL GASTEIGER @ATOM 1 C 9.4830 3.7490 -0.3060 C.3 1 UNK -0.0247 2 C1 8.3370 2.0000 1.1070 C.3 1 UNK -0.0247 3 O 8.8070 1.5930 -1.2480 O.3 1 UNK -0.4577 4 C2 9.3110 2.2360 -0.0660 C.3 1 UNK 0.1146 5 C3 10.6650 1.5780 0.2750 C.3 1 UNK 0.0461 6 C4 10.5340 0.0780 0.2290 C.2 1 UNK 0.1508 7 O1 11.2650 -0.6040 0.9280 O.2 1 UNK -0.2964 8 C5 9.5290 -0.5730 -0.6340 C.3 1 UNK 0.1145 9 C6 8.7000 0.1890 -1.3580 C.2 1 UNK 0.3180 10 O2 7.8250 -0.3180 -2.1210 O.2 1 UNK -0.2500 11 C7 9.4460 -2.0760 -0.6680 C.3 1 UNK -0.0335 12 C8 9.4990 -2.6280 -2.1070 C.3 1 UNK -0.0548 13 C9 10.8740 -2.3270 -2.7320 C.3 1 UNK -0.0652 14 H 10.1592 3.9064 -1.1202 H 1 UNK 0.0268 15 H1 9.8754 4.2079 0.5773 H 1 UNK 0.0268 16 H2 8.5338 4.1829 -0.5417 H 1 UNK 0.0268 17 H3 7.3932 2.4517 0.8833 H 1 UNK 0.0268 18 H4 8.7389 2.4361 1.9976 H 1 UNK 0.0268 19 H5 8.2034 0.9485 1.2536 H 1 UNK 0.0268 20 H6 10.9674 1.8775 1.2567 H 1 UNK 0.0381 21 H7 11.3972 1.8891 -0.4406 H 1 UNK 0.0381 22 H8 9.2541 -1.0826 -1.5338 H 1 UNK 0.0492 23 H9 10.2673 -2.4794 -0.1133 H 1 UNK 0.0277 24 H10 8.5089 -2.3638 -0.2392 H 1 UNK 0.0277 25 H11 9.3419 -3.6862 -2.0873 H 1 UNK 0.0263 26 H12 8.7352 -2.1605 -2.6926 H 1 UNK 0.0263 27 H13 11.6406 -2.7931 -2.1489 H 1 UNK 0.0230 28 H14 11.0335 -1.2691 -2.7506 H 1 UNK 0.0230 29 H15 10.9033 -2.7097 -3.7308 H 1 UNK 0.0230 @BOND 1 13 12 1 2 10 9 2 3 12 11 1 4 9 3 1 5 9 8 1 6 3 4 1 7 11 8 1 8 8 6 1 9 1 4 1 10 4 5 1 11 4 2 1 12 6 5 1 13 6 7 2 14 1 14 1 15 1 15 1 16 1 16 1 17 2 17 1 18 2 18 1 19 2 19 1 20 5 20 1 21 5 21 1 22 8 22 1 23 11 23 1 24 11 24 1 25 12 25 1 26 12 26 1 27 13 27 1 28 13 28 1 29 13 29 1 @MOLECULE FDBF02095 29 29 0 0 0 SMALL GASTEIGER @ATOM 1 C 9.4830 3.7490 -0.3060 C.3 1 UNK -0.0181 2 C1 10.4210 4.0060 -1.5020 C.3 1 UNK -0.0619 3 O 8.8070 1.5930 -1.2480 O.3 1 UNK -0.4604 4 C2 9.3110 2.2360 -0.0660 C.3 1 UNK 0.1095 5 C3 10.6650 1.5780 0.2750 C.3 1 UNK 0.0438 6 C4 10.5340 0.0780 0.2290 C.2 1 UNK 0.1505 7 O1 11.2650 -0.6040 0.9280 O.2 1 UNK -0.2964 8 C5 9.5290 -0.5730 -0.6340 C.3 1 UNK 0.1145 9 C6 8.7000 0.1890 -1.3580 C.2 1 UNK 0.3177 10 O2 7.8250 -0.3180 -2.1210 O.2 1 UNK -0.2501 11 C7 9.4460 -2.0760 -0.6680 C.3 1 UNK -0.0335 12 C8 9.4990 -2.6280 -2.1070 C.3 1 UNK -0.0548 13 C9 10.8740 -2.3270 -2.7320 C.3 1 UNK -0.0652 14 H 8.5267 4.1836 -0.5095 H 1 UNK 0.0298 15 H1 9.9117 4.1904 0.5694 H 1 UNK 0.0298 16 H2 10.0022 3.5687 -2.3842 H 1 UNK 0.0231 17 H3 11.3772 3.5676 -1.3060 H 1 UNK 0.0231 18 H4 10.5347 5.0601 -1.6460 H 1 UNK 0.0231 19 H5 8.6257 2.1203 0.7475 H 1 UNK 0.0738 20 H6 10.9674 1.8775 1.2567 H 1 UNK 0.0378 21 H7 11.3972 1.8891 -0.4406 H 1 UNK 0.0378 22 H8 9.2541 -1.0826 -1.5338 H 1 UNK 0.0492 23 H9 10.2673 -2.4794 -0.1133 H 1 UNK 0.0277 24 H10 8.5089 -2.3638 -0.2392 H 1 UNK 0.0277 25 H11 9.3419 -3.6862 -2.0873 H 1 UNK 0.0263 26 H12 8.7352 -2.1605 -2.6926 H 1 UNK 0.0263 27 H13 11.6406 -2.7931 -2.1489 H 1 UNK 0.0230 28 H14 11.0335 -1.2691 -2.7506 H 1 UNK 0.0230 29 H15 10.9033 -2.7097 -3.7308 H 1 UNK 0.0230 @BOND 1 13 12 1 2 10 9 2 3 12 11 1 4 2 1 1 5 9 3 1 6 9 8 1 7 3 4 1 8 11 8 1 9 8 6 1 10 1 4 1 11 4 5 1 12 6 5 1 13 6 7 2 14 1 14 1 15 1 15 1 16 2 16 1 17 2 17 1 18 2 18 1 19 4 19 1 20 5 20 1 21 5 21 1 22 8 22 1 23 11 23 1 24 11 24 1 25 12 25 1 26 12 26 1 27 13 27 1 28 13 28 1 29 13 29 1 @MOLECULE FDBF02096 29 30 0 0 0 SMALL GASTEIGER @ATOM 1 N 3.2720 -2.1840 0.0660 N.ar 1 UNK -0.2354 2 C 3.1190 -2.5570 1.3530 C.ar 1 UNK 0.1969 3 C1 2.2630 -3.6080 1.6910 C.ar 1 UNK -0.0163 4 C2 1.5950 -4.2940 0.6740 C.ar 1 UNK -0.0570 5 C3 1.7890 -3.9090 -0.6550 C.ar 1 UNK -0.0435 6 C4 2.6430 -2.8380 -0.9330 C.ar 1 UNK 0.0298 7 S 3.9730 -1.6740 2.6280 S.O2 1 UNK 0.0896 8 O 4.3300 -2.6000 3.6860 O.2 1 UNK -0.1485 9 O1 3.2160 -0.4790 2.9430 O.2 1 UNK -0.1485 10 N1 5.3080 -1.2380 1.8470 N.pl3 1 UNK -0.2149 11 C5 9.4460 -2.0760 -0.6680 C.3 1 UNK -0.0397 12 C6 8.1990 -2.5800 0.0610 C.ar 1 UNK -0.0487 13 C7 7.2990 -1.6800 0.6390 C.ar 1 UNK -0.0364 14 C8 6.1600 -2.1380 1.3050 C.ar 1 UNK 0.0483 15 C9 5.9240 -3.5130 1.3970 C.ar 1 UNK -0.0393 16 C10 6.8180 -4.4190 0.8200 C.ar 1 UNK -0.0597 17 C11 7.9550 -3.9530 0.1550 C.ar 1 UNK -0.0587 18 H 2.1260 -3.8740 2.6787 H 1 UNK 0.0653 19 H1 0.9639 -5.0780 0.9022 H 1 UNK 0.0619 20 H2 1.3088 -4.4080 -1.4201 H 1 UNK 0.0633 21 H3 2.7939 -2.5447 -1.9109 H 1 UNK 0.0830 22 H4 5.5136 -0.2792 1.7597 H 1 UNK 0.1737 23 H5 10.0045 -2.9103 -1.0380 H 1 UNK 0.0278 24 H6 10.0527 -1.5133 0.0104 H 1 UNK 0.0278 25 H7 9.1530 -1.4519 -1.4862 H 1 UNK 0.0278 26 H8 7.4782 -0.6658 0.5729 H 1 UNK 0.0639 27 H9 5.0876 -3.8597 1.8922 H 1 UNK 0.0636 28 H10 6.6382 -5.4331 0.8851 H 1 UNK 0.0618 29 H11 8.6158 -4.6237 -0.2675 H 1 UNK 0.0620 @BOND 1 6 5 ar 2 6 1 ar 3 11 12 1 4 5 4 ar 5 12 17 ar 6 12 13 ar 7 1 2 ar 8 17 16 ar 9 13 14 ar 10 4 3 ar 11 16 15 ar 12 14 15 ar 13 14 10 1 14 2 3 ar 15 2 7 1 16 10 7 1 17 7 9 2 18 7 8 2 19 3 18 1 20 4 19 1 21 5 20 1 22 6 21 1 23 10 22 1 24 11 23 1 25 11 24 1 26 11 25 1 27 13 26 1 28 15 27 1 29 16 28 1 30 17 29 1 @MOLECULE FDBF02097 32 32 0 0 0 SMALL GASTEIGER @ATOM 1 C 9.4830 3.7490 -0.3060 C.3 1 UNK -0.0152 2 C1 8.3370 2.0000 1.1070 C.3 1 UNK -0.0127 3 C2 10.4210 4.0060 -1.5020 C.3 1 UNK -0.0616 4 O 8.8070 1.5930 -1.2480 O.3 1 UNK -0.4572 5 C3 9.3110 2.2360 -0.0660 C.3 1 UNK 0.1199 6 C4 10.6650 1.5780 0.2750 C.3 1 UNK 0.0466 7 C5 10.5340 0.0780 0.2290 C.2 1 UNK 0.1505 8 O1 11.2650 -0.6040 0.9280 O.2 1 UNK -0.2964 9 C6 9.5290 -0.5730 -0.6340 C.3 1 UNK 0.1118 10 C7 8.7000 0.1890 -1.3580 C.2 1 UNK 0.3177 11 O2 7.8250 -0.3180 -2.1210 O.2 1 UNK -0.2501 12 C8 9.4460 -2.0760 -0.6680 C.3 1 UNK -0.0454 13 C9 6.9020 2.4020 0.7140 C.3 1 UNK -0.0523 14 C10 5.9150 1.8350 1.7510 C.3 1 UNK -0.0652 15 H 8.5267 4.1836 -0.5095 H 1 UNK 0.0301 16 H1 9.9117 4.1904 0.5694 H 1 UNK 0.0301 17 H2 8.6488 2.5868 1.9457 H 1 UNK 0.0304 18 H3 8.3461 0.9597 1.3573 H 1 UNK 0.0304 19 H4 10.0022 3.5687 -2.3842 H 1 UNK 0.0231 20 H5 11.3772 3.5676 -1.3060 H 1 UNK 0.0231 21 H6 10.5347 5.0601 -1.6460 H 1 UNK 0.0231 22 H7 10.9674 1.8775 1.2567 H 1 UNK 0.0381 23 H8 11.3972 1.8891 -0.4406 H 1 UNK 0.0381 24 H9 9.2541 -1.0826 -1.5338 H 1 UNK 0.0489 25 H10 9.6945 -2.4688 0.2958 H 1 UNK 0.0242 26 H11 10.1331 -2.4548 -1.3955 H 1 UNK 0.0242 27 H12 8.4514 -2.3725 -0.9284 H 1 UNK 0.0242 28 H13 6.6716 2.0061 -0.2530 H 1 UNK 0.0264 29 H14 6.8221 3.4687 0.6876 H 1 UNK 0.0264 30 H15 5.9969 0.7684 1.7754 H 1 UNK 0.0230 31 H16 4.9168 2.1100 1.4809 H 1 UNK 0.0230 32 H17 6.1454 2.2326 2.7173 H 1 UNK 0.0230 @BOND 1 11 10 2 2 3 1 1 3 10 4 1 4 10 9 1 5 4 5 1 6 12 9 1 7 9 7 1 8 1 5 1 9 5 6 1 10 5 2 1 11 7 6 1 12 7 8 2 13 13 2 1 14 13 14 1 15 1 15 1 16 1 16 1 17 2 17 1 18 2 18 1 19 3 19 1 20 3 20 1 21 3 21 1 22 6 22 1 23 6 23 1 24 9 24 1 25 12 25 1 26 12 26 1 27 12 27 1 28 13 28 1 29 13 29 1 30 14 30 1 31 14 31 1 32 14 32 1 @MOLECULE FDBF02098 32 32 0 0 0 SMALL GASTEIGER @ATOM 1 C 9.4830 3.7490 -0.3060 C.3 1 UNK -0.0155 2 C1 8.3370 2.0000 1.1070 C.3 1 UNK -0.0244 3 C2 10.4210 4.0060 -1.5020 C.3 1 UNK -0.0617 4 O 8.8070 1.5930 -1.2480 O.3 1 UNK -0.4574 5 C3 9.3110 2.2360 -0.0660 C.3 1 UNK 0.1172 6 C4 10.6650 1.5780 0.2750 C.3 1 UNK 0.0464 7 C5 10.5340 0.0780 0.2290 C.2 1 UNK 0.1508 8 O1 11.2650 -0.6040 0.9280 O.2 1 UNK -0.2964 9 C6 9.5290 -0.5730 -0.6340 C.3 1 UNK 0.1145 10 C7 8.7000 0.1890 -1.3580 C.2 1 UNK 0.3180 11 O2 7.8250 -0.3180 -2.1210 O.2 1 UNK -0.2500 12 C8 9.4460 -2.0760 -0.6680 C.3 1 UNK -0.0335 13 C9 9.4990 -2.6280 -2.1070 C.3 1 UNK -0.0548 14 C10 10.8740 -2.3270 -2.7320 C.3 1 UNK -0.0652 15 H 8.5267 4.1836 -0.5095 H 1 UNK 0.0301 16 H1 9.9117 4.1904 0.5694 H 1 UNK 0.0301 17 H2 7.3932 2.4517 0.8833 H 1 UNK 0.0268 18 H3 8.7389 2.4361 1.9976 H 1 UNK 0.0268 19 H4 8.2034 0.9485 1.2536 H 1 UNK 0.0268 20 H5 10.0022 3.5687 -2.3842 H 1 UNK 0.0231 21 H6 11.3772 3.5676 -1.3060 H 1 UNK 0.0231 22 H7 10.5347 5.0601 -1.6460 H 1 UNK 0.0231 23 H8 10.9674 1.8775 1.2567 H 1 UNK 0.0381 24 H9 11.3972 1.8891 -0.4406 H 1 UNK 0.0381 25 H10 9.2541 -1.0826 -1.5338 H 1 UNK 0.0492 26 H11 10.2673 -2.4794 -0.1133 H 1 UNK 0.0277 27 H12 8.5089 -2.3638 -0.2392 H 1 UNK 0.0277 28 H13 9.3419 -3.6862 -2.0873 H 1 UNK 0.0263 29 H14 8.7352 -2.1605 -2.6926 H 1 UNK 0.0263 30 H15 11.6406 -2.7931 -2.1489 H 1 UNK 0.0230 31 H16 11.0335 -1.2691 -2.7506 H 1 UNK 0.0230 32 H17 10.9033 -2.7097 -3.7308 H 1 UNK 0.0230 @BOND 1 14 13 1 2 11 10 2 3 13 12 1 4 3 1 1 5 10 4 1 6 10 9 1 7 4 5 1 8 12 9 1 9 9 7 1 10 1 5 1 11 5 6 1 12 5 2 1 13 7 6 1 14 7 8 2 15 1 15 1 16 1 16 1 17 2 17 1 18 2 18 1 19 2 19 1 20 3 20 1 21 3 21 1 22 3 22 1 23 6 23 1 24 6 24 1 25 9 25 1 26 12 26 1 27 12 27 1 28 13 28 1 29 13 29 1 30 14 30 1 31 14 31 1 32 14 32 1 @MOLECULE FDBF02099 14 14 0 0 0 SMALL GASTEIGER @ATOM 1 O 8.8070 1.5930 -1.2480 O.3 1 UNK -0.4639 2 C 9.3110 2.2360 -0.0660 C.3 1 UNK 0.0991 3 C1 10.6650 1.5780 0.2750 C.3 1 UNK 0.0407 4 C2 10.5340 0.0780 0.2290 C.2 1 UNK 0.1472 5 O1 11.2650 -0.6040 0.9280 O.2 1 UNK -0.2967 6 C3 9.5290 -0.5730 -0.6340 C.3 1 UNK 0.1033 7 C4 8.7000 0.1890 -1.3580 C.2 1 UNK 0.3143 8 O2 7.8250 -0.3180 -2.1210 O.2 1 UNK -0.2504 9 H 8.6249 2.1021 0.7441 H 1 UNK 0.0701 10 H1 9.4317 3.2865 -0.2294 H 1 UNK 0.0701 11 H2 10.9674 1.8775 1.2567 H 1 UNK 0.0375 12 H3 11.3972 1.8891 -0.4406 H 1 UNK 0.0375 13 H4 8.9200 -1.1829 0.0001 H 1 UNK 0.0456 14 H5 10.1158 -1.0820 -1.3698 H 1 UNK 0.0456 @BOND 1 1 2 1 2 1 7 1 3 2 3 1 4 3 4 1 5 4 5 2 6 4 6 1 7 6 7 1 8 7 8 2 9 2 9 1 10 2 10 1 11 3 11 1 12 3 12 1 13 6 13 1 14 6 14 1 @MOLECULE FDBF02100 29 31 0 0 0 SMALL GASTEIGER @ATOM 1 S -1.5740 -4.4360 0.1590 S.3 1 UNK -0.0563 2 O -0.1910 -4.4210 0.7460 O.3 1 UNK -0.3358 3 C -1.3870 -4.5580 -1.6400 C.3 1 UNK 0.0013 4 S1 -3.7880 1.5290 0.3430 S.3 1 UNK -0.0857 5 C1 -3.0890 -0.1090 0.2850 C.ar 1 UNK 0.0340 6 C2 -1.7020 -0.3410 0.3720 C.ar 1 UNK 0.0463 7 N -0.7850 0.7360 0.4680 N.pl3 1 UNK -0.3127 8 C3 -1.0530 2.0710 0.0720 C.ar 1 UNK 0.0453 9 C4 -2.3750 2.5430 -0.0450 C.ar 1 UNK 0.0339 10 C5 -2.6350 3.8650 -0.4460 C.ar 1 UNK -0.0462 11 C6 -1.5930 4.7340 -0.7510 C.ar 1 UNK -0.0606 12 C7 -0.2830 4.2870 -0.6590 C.ar 1 UNK -0.0599 13 C8 -0.0190 2.9750 -0.2560 C.ar 1 UNK -0.0395 14 C9 -1.2730 -1.6860 0.3240 C.ar 1 UNK -0.0247 15 C10 -2.1760 -2.7470 0.2180 C.ar 1 UNK 0.0249 16 C11 -3.5380 -2.4950 0.1500 C.ar 1 UNK -0.0459 17 C12 -3.9930 -1.1810 0.1830 C.ar 1 UNK -0.0451 18 H 0.1751 -5.3192 0.7340 H 1 UNK 0.2266 19 H1 -2.3535 -4.5717 -2.0989 H 1 UNK 0.0357 20 H2 -0.8635 -5.4588 -1.8839 H 1 UNK 0.0357 21 H3 -0.8336 -3.7155 -1.9990 H 1 UNK 0.0357 22 H4 0.1065 0.5421 0.8381 H 1 UNK 0.1522 23 H5 -3.6106 4.1945 -0.5149 H 1 UNK 0.0629 24 H6 -1.7926 5.7034 -1.0434 H 1 UNK 0.0618 25 H7 0.4966 4.9232 -0.8881 H 1 UNK 0.0618 26 H8 0.9611 2.6574 -0.1964 H 1 UNK 0.0636 27 H9 -0.2626 -1.8911 0.3685 H 1 UNK 0.0648 28 H10 -4.2085 -3.2760 0.0755 H 1 UNK 0.0629 29 H11 -5.0060 -0.9907 0.1320 H 1 UNK 0.0630 @BOND 1 3 1 1 2 11 12 ar 3 11 10 ar 4 12 13 ar 5 10 9 ar 6 13 8 ar 7 9 8 ar 8 9 4 1 9 8 7 1 10 16 17 ar 11 16 15 ar 12 1 15 1 13 1 2 1 14 17 5 ar 15 15 14 ar 16 5 4 1 17 5 6 ar 18 14 6 ar 19 6 7 1 20 2 18 1 21 3 19 1 22 3 20 1 23 3 21 1 24 7 22 1 25 10 23 1 26 11 24 1 27 12 25 1 28 13 26 1 29 14 27 1 30 16 28 1 31 17 29 1 @MOLECULE FDBF02101 32 34 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.5690 0.4320 0.9470 C.3 1 UNK 0.0058 2 S -1.5740 -4.4360 0.1590 S.3 1 UNK -0.0563 3 O -0.1910 -4.4210 0.7460 O.3 1 UNK -0.3358 4 C1 -1.3870 -4.5580 -1.6400 C.3 1 UNK 0.0013 5 S1 -3.7880 1.5290 0.3430 S.3 1 UNK -0.0857 6 C2 -3.0890 -0.1090 0.2850 C.ar 1 UNK 0.0342 7 C3 -1.7020 -0.3410 0.3720 C.ar 1 UNK 0.0487 8 N -0.7850 0.7360 0.4680 N.pl3 1 UNK -0.3014 9 C4 -1.0530 2.0710 0.0720 C.ar 1 UNK 0.0476 10 C5 -2.3750 2.5430 -0.0450 C.ar 1 UNK 0.0341 11 C6 -2.6350 3.8650 -0.4460 C.ar 1 UNK -0.0462 12 C7 -1.5930 4.7340 -0.7510 C.ar 1 UNK -0.0606 13 C8 -0.2830 4.2870 -0.6590 C.ar 1 UNK -0.0599 14 C9 -0.0190 2.9750 -0.2560 C.ar 1 UNK -0.0393 15 C10 -1.2730 -1.6860 0.3240 C.ar 1 UNK -0.0246 16 C11 -2.1760 -2.7470 0.2180 C.ar 1 UNK 0.0249 17 C12 -3.5380 -2.4950 0.1500 C.ar 1 UNK -0.0459 18 C13 -3.9930 -1.1810 0.1830 C.ar 1 UNK -0.0451 19 H 1.1496 1.3305 0.9692 H 1 UNK 0.0432 20 H1 1.0300 -0.2744 0.2887 H 1 UNK 0.0432 21 H2 0.5143 0.0183 1.9323 H 1 UNK 0.0432 22 H3 0.1751 -5.3192 0.7340 H 1 UNK 0.2266 23 H4 -2.3535 -4.5717 -2.0989 H 1 UNK 0.0357 24 H5 -0.8635 -5.4588 -1.8839 H 1 UNK 0.0357 25 H6 -0.8336 -3.7155 -1.9990 H 1 UNK 0.0357 26 H7 -3.6106 4.1945 -0.5149 H 1 UNK 0.0629 27 H8 -1.7926 5.7034 -1.0434 H 1 UNK 0.0618 28 H9 0.4966 4.9232 -0.8881 H 1 UNK 0.0618 29 H10 0.9611 2.6574 -0.1964 H 1 UNK 0.0636 30 H11 -0.2626 -1.8911 0.3685 H 1 UNK 0.0648 31 H12 -4.2085 -3.2760 0.0755 H 1 UNK 0.0629 32 H13 -5.0060 -0.9907 0.1320 H 1 UNK 0.0630 @BOND 1 4 2 1 2 12 13 ar 3 12 11 ar 4 13 14 ar 5 11 10 ar 6 14 9 ar 7 10 9 ar 8 10 5 1 9 9 8 1 10 17 18 ar 11 17 16 ar 12 2 16 1 13 2 3 1 14 18 6 ar 15 16 15 ar 16 6 5 1 17 6 7 ar 18 15 7 ar 19 7 8 1 20 8 1 1 21 1 19 1 22 1 20 1 23 1 21 1 24 3 22 1 25 4 23 1 26 4 24 1 27 4 25 1 28 11 26 1 29 12 27 1 30 13 28 1 31 14 29 1 32 15 30 1 33 17 31 1 34 18 32 1 @MOLECULE FDBF02102 35 37 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.5690 0.4320 0.9470 C.3 1 UNK 0.0145 2 C1 1.4840 0.0650 -0.2170 C.3 1 UNK -0.0490 3 S -1.5740 -4.4360 0.1590 S.3 1 UNK -0.0563 4 O -0.1910 -4.4210 0.7460 O.3 1 UNK -0.3358 5 C2 -1.3870 -4.5580 -1.6400 C.3 1 UNK 0.0013 6 S1 -3.7880 1.5290 0.3430 S.3 1 UNK -0.0857 7 C3 -3.0890 -0.1090 0.2850 C.ar 1 UNK 0.0342 8 C4 -1.7020 -0.3410 0.3720 C.ar 1 UNK 0.0490 9 N -0.7850 0.7360 0.4680 N.pl3 1 UNK -0.2986 10 C5 -1.0530 2.0710 0.0720 C.ar 1 UNK 0.0479 11 C6 -2.3750 2.5430 -0.0450 C.ar 1 UNK 0.0341 12 C7 -2.6350 3.8650 -0.4460 C.ar 1 UNK -0.0462 13 C8 -1.5930 4.7340 -0.7510 C.ar 1 UNK -0.0606 14 C9 -0.2830 4.2870 -0.6590 C.ar 1 UNK -0.0599 15 C10 -0.0190 2.9750 -0.2560 C.ar 1 UNK -0.0393 16 C11 -1.2730 -1.6860 0.3240 C.ar 1 UNK -0.0245 17 C12 -2.1760 -2.7470 0.2180 C.ar 1 UNK 0.0249 18 C13 -3.5380 -2.4950 0.1500 C.ar 1 UNK -0.0459 19 C14 -3.9930 -1.1810 0.1830 C.ar 1 UNK -0.0451 20 H 0.9652 1.2905 1.4478 H 1 UNK 0.0465 21 H1 0.5173 -0.3993 1.6187 H 1 UNK 0.0465 22 H2 1.5442 0.8890 -0.8969 H 1 UNK 0.0245 23 H3 1.0886 -0.7891 -0.7259 H 1 UNK 0.0245 24 H4 2.4610 -0.1624 0.1553 H 1 UNK 0.0245 25 H5 0.1751 -5.3192 0.7340 H 1 UNK 0.2266 26 H6 -2.3535 -4.5717 -2.0989 H 1 UNK 0.0357 27 H7 -0.8635 -5.4588 -1.8839 H 1 UNK 0.0357 28 H8 -0.8336 -3.7155 -1.9990 H 1 UNK 0.0357 29 H9 -3.6106 4.1945 -0.5149 H 1 UNK 0.0629 30 H10 -1.7926 5.7034 -1.0434 H 1 UNK 0.0618 31 H11 0.4966 4.9232 -0.8881 H 1 UNK 0.0618 32 H12 0.9611 2.6574 -0.1964 H 1 UNK 0.0636 33 H13 -0.2626 -1.8911 0.3685 H 1 UNK 0.0648 34 H14 -4.2085 -3.2760 0.0755 H 1 UNK 0.0629 35 H15 -5.0060 -0.9907 0.1320 H 1 UNK 0.0630 @BOND 1 5 3 1 2 13 14 ar 3 13 12 ar 4 14 15 ar 5 12 11 ar 6 15 10 ar 7 2 1 1 8 11 10 ar 9 11 6 1 10 10 9 1 11 18 19 ar 12 18 17 ar 13 3 17 1 14 3 4 1 15 19 7 ar 16 17 16 ar 17 7 6 1 18 7 8 ar 19 16 8 ar 20 8 9 1 21 9 1 1 22 1 20 1 23 1 21 1 24 2 22 1 25 2 23 1 26 2 24 1 27 4 25 1 28 5 26 1 29 5 27 1 30 5 28 1 31 12 29 1 32 13 30 1 33 14 31 1 34 15 32 1 35 16 33 1 36 18 34 1 37 19 35 1 @MOLECULE FDBF02103 22 22 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.0110 0.0530 1.3460 C.3 1 UNK -0.0391 2 C1 -2.0000 0.2190 -0.0220 C.ar 1 UNK -0.0197 3 C2 -1.4520 -1.0110 0.2450 C.ar 1 UNK 0.1200 4 C3 -0.1330 -1.0660 0.6950 C.ar 1 UNK -0.0059 5 C4 0.5970 0.1100 0.8630 C.ar 1 UNK -0.0412 6 C5 0.0070 1.3430 0.5800 C.ar 1 UNK -0.0471 7 C6 -1.3120 1.3980 0.1310 C.ar 1 UNK -0.0551 8 O -2.1680 -2.1610 0.0820 O.3 1 UNK -0.5065 9 C7 0.4930 -2.3910 0.9970 C.3 1 UNK -0.0360 10 C8 0.7660 2.6180 0.7540 C.3 1 UNK -0.0394 11 H 2.4054 1.0454 1.4127 H 1 UNK 0.0278 12 H1 2.5995 -0.5193 0.6597 H 1 UNK 0.0278 13 H2 2.0399 -0.4079 2.3112 H 1 UNK 0.0278 14 H3 -2.9763 0.2599 -0.3538 H 1 UNK 0.0654 15 H4 -1.7606 2.3029 -0.0813 H 1 UNK 0.0621 16 H5 -3.0540 -2.1224 -0.2204 H 1 UNK 0.2921 17 H6 -0.2151 -3.1710 0.8096 H 1 UNK 0.0279 18 H7 0.7908 -2.4189 2.0243 H 1 UNK 0.0279 19 H8 1.3509 -2.5307 0.3730 H 1 UNK 0.0279 20 H9 0.1413 3.4444 0.4862 H 1 UNK 0.0278 21 H10 1.6315 2.6066 0.1249 H 1 UNK 0.0278 22 H11 1.0689 2.7162 1.7755 H 1 UNK 0.0278 @BOND 1 2 7 ar 2 2 3 ar 3 8 3 1 4 7 6 ar 5 3 4 ar 6 6 10 1 7 6 5 ar 8 4 5 ar 9 4 9 1 10 5 1 1 11 1 11 1 12 1 12 1 13 1 13 1 14 2 14 1 15 7 15 1 16 8 16 1 17 9 17 1 18 9 18 1 19 9 19 1 20 10 20 1 21 10 21 1 22 10 22 1 @MOLECULE FDBF02104 19 19 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.0000 0.2190 -0.0220 C.ar 1 UNK -0.0197 2 C1 -1.4520 -1.0110 0.2450 C.ar 1 UNK 0.1198 3 C2 -0.1330 -1.0660 0.6950 C.ar 1 UNK -0.0088 4 C3 0.5970 0.1100 0.8630 C.ar 1 UNK -0.0525 5 C4 0.0070 1.3430 0.5800 C.ar 1 UNK -0.0500 6 C5 -1.3120 1.3980 0.1310 C.ar 1 UNK -0.0554 7 O -2.1680 -2.1610 0.0820 O.3 1 UNK -0.5065 8 C6 0.4930 -2.3910 0.9970 C.3 1 UNK -0.0362 9 C7 0.7660 2.6180 0.7540 C.3 1 UNK -0.0397 10 H -2.9763 0.2599 -0.3538 H 1 UNK 0.0654 11 H1 1.5728 0.0689 1.1963 H 1 UNK 0.0624 12 H2 -1.7606 2.3029 -0.0813 H 1 UNK 0.0621 13 H3 -3.0540 -2.1224 -0.2204 H 1 UNK 0.2921 14 H4 -0.2151 -3.1710 0.8096 H 1 UNK 0.0279 15 H5 0.7908 -2.4189 2.0243 H 1 UNK 0.0279 16 H6 1.3509 -2.5307 0.3730 H 1 UNK 0.0279 17 H7 1.7542 2.4002 1.1018 H 1 UNK 0.0278 18 H8 0.2647 3.2368 1.4686 H 1 UNK 0.0278 19 H9 0.8227 3.1301 -0.1838 H 1 UNK 0.0278 @BOND 1 1 2 ar 2 1 6 ar 3 2 7 1 4 2 3 ar 5 3 4 ar 6 3 8 1 7 4 5 ar 8 5 6 ar 9 5 9 1 10 1 10 1 11 4 11 1 12 6 12 1 13 7 13 1 14 8 14 1 15 8 15 1 16 8 16 1 17 9 17 1 18 9 18 1 19 9 19 1 @MOLECULE FDBF02105 13 12 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.2900 -0.5290 0.8330 C.3 1 UNK 0.0291 2 C1 2.4240 -1.5420 0.9330 C.3 1 UNK -0.0149 3 N 1.5730 0.4180 -0.2450 N.4 1 UNK 0.2257 4 O -0.0850 -2.4570 0.3740 O.2 1 UNK -0.2951 5 C2 -0.0180 -1.2340 0.4890 C.2 1 UNK 0.1672 6 H 1.2060 -0.0261 1.7737 H 1 UNK 0.0926 7 H1 2.5253 -2.0572 0.0007 H 1 UNK 0.0288 8 H2 2.2055 -2.2467 1.7080 H 1 UNK 0.0288 9 H3 3.3375 -1.0334 1.1605 H 1 UNK 0.0288 10 H4 1.6481 -0.0855 -1.1289 H 1 UNK 0.2001 11 H5 2.4512 0.8998 -0.0525 H 1 UNK 0.2001 12 H6 0.8171 1.1002 -0.3055 H 1 UNK 0.2001 13 H7 -0.8704 -0.6694 0.3488 H 1 UNK 0.1086 @BOND 1 3 1 1 2 4 5 2 3 5 1 1 4 1 2 1 5 1 6 1 6 2 7 1 7 2 8 1 8 2 9 1 9 3 10 1 10 3 11 1 11 3 12 1 12 5 13 1 @MOLECULE FDBF02106 19 18 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.7020 -0.2830 -1.5220 C.3 1 UNK -0.0359 2 C1 1.9320 0.6740 -2.6460 C.3 1 UNK -0.0245 3 C2 1.2900 -0.5290 0.8330 C.3 1 UNK 0.0308 4 C3 2.4240 -1.5420 0.9330 C.3 1 UNK -0.0148 5 N 1.5730 0.4180 -0.2450 N.4 1 UNK 0.2339 6 O -0.0850 -2.4570 0.3740 O.2 1 UNK -0.2951 7 C4 -0.0180 -1.2340 0.4890 C.2 1 UNK 0.1673 8 H 2.5287 -0.9600 -1.4660 H 1 UNK 0.0811 9 H1 0.7913 -0.8122 -1.7102 H 1 UNK 0.0811 10 H2 2.8401 1.2134 -2.4750 H 1 UNK 0.0281 11 H3 1.1140 1.3615 -2.7021 H 1 UNK 0.0281 12 H4 2.0066 0.1325 -3.5659 H 1 UNK 0.0281 13 H5 1.2060 -0.0261 1.7737 H 1 UNK 0.0926 14 H6 2.5253 -2.0572 0.0007 H 1 UNK 0.0288 15 H7 2.2055 -2.2467 1.7080 H 1 UNK 0.0288 16 H8 3.3375 -1.0334 1.1605 H 1 UNK 0.0288 17 H9 0.8105 1.0926 -0.3079 H 1 UNK 0.2020 18 H10 2.4503 0.8969 -0.0415 H 1 UNK 0.2020 19 H11 -0.8704 -0.6694 0.3488 H 1 UNK 0.1086 @BOND 1 2 1 1 2 1 5 1 3 5 3 1 4 6 7 2 5 7 3 1 6 3 4 1 7 1 8 1 8 1 9 1 9 2 10 1 10 2 11 1 11 2 12 1 12 3 13 1 13 4 14 1 14 4 15 1 15 4 16 1 16 5 17 1 17 5 18 1 18 7 19 1 @MOLECULE FDBF02107 23 23 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.2900 -0.5290 0.8330 C.3 1 UNK 0.0368 2 C1 2.4240 -1.5420 0.9330 C.3 1 UNK -0.0143 3 N 1.5730 0.4180 -0.2450 N.4 1 UNK 0.2262 4 O -0.0850 -2.4570 0.3740 O.2 1 UNK -0.2860 5 C2 -0.0180 -1.2340 0.4890 C.2 1 UNK 0.2099 6 C3 -1.2530 -0.4250 0.2670 C.ar 1 UNK 0.0231 7 C4 -1.3890 0.7670 0.9390 C.ar 1 UNK -0.0511 8 C5 -2.5440 1.5220 0.7320 C.ar 1 UNK -0.0611 9 C6 -3.5290 1.0640 -0.1420 C.ar 1 UNK -0.0617 10 C7 -3.3610 -0.1490 -0.8090 C.ar 1 UNK -0.0611 11 C8 -2.2070 -0.9050 -0.6020 C.ar 1 UNK -0.0511 12 H 1.2060 -0.0261 1.7737 H 1 UNK 0.0932 13 H1 2.5253 -2.0572 0.0007 H 1 UNK 0.0289 14 H2 2.2055 -2.2467 1.7080 H 1 UNK 0.0289 15 H3 3.3375 -1.0334 1.1605 H 1 UNK 0.0289 16 H4 1.6481 -0.0855 -1.1289 H 1 UNK 0.2001 17 H5 2.4512 0.8998 -0.0525 H 1 UNK 0.2001 18 H6 0.8171 1.1002 -0.3055 H 1 UNK 0.2001 19 H7 -0.6525 1.0961 1.5827 H 1 UNK 0.0625 20 H8 -2.6692 2.4195 1.2259 H 1 UNK 0.0618 21 H9 -4.3828 1.6230 -0.2954 H 1 UNK 0.0618 22 H10 -4.0904 -0.4875 -1.4558 H 1 UNK 0.0618 23 H11 -2.0713 -1.8044 -1.0896 H 1 UNK 0.0625 @BOND 1 10 11 ar 2 10 9 ar 3 11 6 ar 4 3 1 1 5 9 8 ar 6 6 5 1 7 6 7 ar 8 4 5 2 9 5 1 1 10 8 7 ar 11 1 2 1 12 1 12 1 13 2 13 1 14 2 14 1 15 2 15 1 16 3 16 1 17 3 17 1 18 3 18 1 19 7 19 1 20 8 20 1 21 9 21 1 22 10 22 1 23 11 23 1 @MOLECULE FDBF02108 17 17 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.5650 -10.9160 0.0030 O.3 1 UNK -0.5064 2 C 2.6230 -9.5560 -0.2830 C.ar 1 UNK 0.1222 3 C1 2.0160 -8.6320 0.5730 C.ar 1 UNK 0.0192 4 C2 2.0810 -7.2670 0.2840 C.ar 1 UNK -0.0529 5 C3 2.7490 -6.8240 -0.8600 C.ar 1 UNK -0.0612 6 C4 3.3520 -7.7480 -1.7180 C.ar 1 UNK -0.0583 7 C5 3.2910 -9.1130 -1.4270 C.ar 1 UNK -0.0198 8 O1 0.0130 -9.6480 1.4500 O.3 1 UNK -0.3903 9 C6 1.2820 -9.1040 1.8240 C.3 1 UNK 0.0726 10 H 2.9725 -11.5335 -0.5720 H 1 UNK 0.2921 11 H1 1.6348 -6.5846 0.9167 H 1 UNK 0.0622 12 H2 2.7973 -5.8151 -1.0716 H 1 UNK 0.0618 13 H3 3.8419 -7.4221 -2.5658 H 1 UNK 0.0619 14 H4 3.7401 -9.7950 -2.0581 H 1 UNK 0.0654 15 H5 -0.4563 -9.9491 2.2437 H 1 UNK 0.2098 16 H6 1.1351 -8.2763 2.4860 H 1 UNK 0.0608 17 H7 1.8623 -9.8547 2.3186 H 1 UNK 0.0608 @BOND 1 6 7 ar 2 6 5 ar 3 7 2 ar 4 5 4 ar 5 2 1 1 6 2 3 ar 7 4 3 ar 8 3 9 1 9 8 9 1 10 1 10 1 11 4 11 1 12 5 12 1 13 6 13 1 14 7 14 1 15 8 15 1 16 9 16 1 17 9 17 1 @MOLECULE FDBF02109 20 20 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.5650 -10.9160 0.0030 O.3 1 UNK -0.5068 2 C 2.6230 -9.5560 -0.2830 C.ar 1 UNK 0.1169 3 C1 2.0160 -8.6320 0.5730 C.ar 1 UNK -0.0198 4 C2 2.0810 -7.2670 0.2840 C.ar 1 UNK -0.0527 5 C3 2.7490 -6.8240 -0.8600 C.ar 1 UNK -0.0192 6 C4 3.3520 -7.7480 -1.7180 C.ar 1 UNK -0.0527 7 C5 3.2910 -9.1130 -1.4270 C.ar 1 UNK -0.0198 8 C6 3.7820 -4.6430 -0.1930 C.3 1 UNK -0.0348 9 O1 1.5240 -4.7460 -1.0920 O.3 1 UNK -0.3875 10 C7 2.8250 -5.3350 -1.1810 C.3 1 UNK 0.0774 11 H 2.9725 -11.5335 -0.5720 H 1 UNK 0.2921 12 H1 1.5205 -8.9582 1.4174 H 1 UNK 0.0654 13 H2 1.6348 -6.5846 0.9167 H 1 UNK 0.0622 14 H3 3.8419 -7.4221 -2.5658 H 1 UNK 0.0622 15 H4 3.7401 -9.7950 -2.0581 H 1 UNK 0.0654 16 H5 3.8343 -3.5985 -0.4194 H 1 UNK 0.0258 17 H6 4.7569 -5.0757 -0.2783 H 1 UNK 0.0258 18 H7 3.4198 -4.7739 0.8053 H 1 UNK 0.0258 19 H8 0.9264 -5.1862 -1.7165 H 1 UNK 0.2102 20 H9 3.1930 -5.2093 -2.1778 H 1 UNK 0.0641 @BOND 1 6 7 ar 2 6 5 ar 3 7 2 ar 4 10 9 1 5 10 5 1 6 10 8 1 7 5 4 ar 8 2 1 1 9 2 3 ar 10 4 3 ar 11 1 11 1 12 3 12 1 13 4 13 1 14 6 14 1 15 7 15 1 16 8 16 1 17 8 17 1 18 8 18 1 19 9 19 1 20 10 20 1 @MOLECULE FDBF02111 18 17 0 0 0 SMALL GASTEIGER @ATOM 1 C 8.0400 2.9360 0.4910 C.3 1 UNK 0.0474 2 C1 7.9130 1.4320 0.7940 C.3 1 UNK -0.0323 3 C2 9.3990 4.8170 0.7390 C.3 1 UNK 0.0448 4 O 9.2920 3.4140 0.9890 O.3 1 UNK -0.3800 5 C3 6.6230 0.8880 0.1540 C.3 1 UNK -0.0632 6 C4 10.7580 5.3240 1.2570 C.3 1 UNK -0.0416 7 H 7.2407 3.4652 0.9664 H 1 UNK 0.0560 8 H1 7.9906 3.0942 -0.5661 H 1 UNK 0.0560 9 H2 8.7577 0.9140 0.3901 H 1 UNK 0.0285 10 H3 7.8767 1.2828 1.8529 H 1 UNK 0.0285 11 H4 8.6090 5.3315 1.2451 H 1 UNK 0.0557 12 H5 9.3251 5.0004 -0.3126 H 1 UNK 0.0557 13 H6 6.6597 1.0374 -0.9049 H 1 UNK 0.0230 14 H7 5.7784 1.4059 0.5582 H 1 UNK 0.0230 15 H8 6.5342 -0.1575 0.3638 H 1 UNK 0.0230 16 H9 10.8301 5.1398 2.3085 H 1 UNK 0.0252 17 H10 10.8406 6.3747 1.0725 H 1 UNK 0.0252 18 H11 11.5474 4.8097 0.7498 H 1 UNK 0.0252 @BOND 1 5 2 1 2 1 2 1 3 1 4 1 4 3 4 1 5 3 6 1 6 1 7 1 7 1 8 1 8 2 9 1 9 2 10 1 10 3 11 1 11 3 12 1 12 5 13 1 13 5 14 1 14 5 15 1 15 6 16 1 16 6 17 1 17 6 18 1 @MOLECULE FDBF02112 17 17 0 0 0 SMALL GASTEIGER @ATOM 1 N -0.1020 0.5400 -0.0360 N.pl3 1 UNK -0.3557 2 Cl 1.3610 -0.4330 -2.4630 Cl 1 UNK -0.0813 3 C 2.0780 -0.0970 -0.9190 C.ar 1 UNK 0.0659 4 C1 1.2810 0.3550 0.1400 C.ar 1 UNK 0.0619 5 C2 1.8760 0.6220 1.3780 C.ar 1 UNK 0.0630 6 Cl1 0.9440 1.1820 2.7220 Cl 1 UNK -0.0816 7 C3 3.2470 0.4390 1.5560 C.ar 1 UNK -0.0413 8 C4 4.0340 -0.0110 0.4960 C.ar 1 UNK -0.0560 9 C5 3.4490 -0.2800 -0.7420 C.ar 1 UNK -0.0303 10 C6 4.3320 -0.7610 -1.8480 C.3 1 UNK -0.0383 11 H -0.5168 0.3510 -0.9086 H 1 UNK 0.1424 12 H1 -0.6553 0.8585 0.7134 H 1 UNK 0.1424 13 H2 3.6793 0.6365 2.4720 H 1 UNK 0.0633 14 H3 5.0488 -0.1450 0.6273 H 1 UNK 0.0621 15 H4 3.7453 -0.9230 -2.7280 H 1 UNK 0.0278 16 H5 4.7999 -1.6784 -1.5575 H 1 UNK 0.0278 17 H6 5.0829 -0.0260 -2.0502 H 1 UNK 0.0278 @BOND 1 2 3 1 2 10 9 1 3 3 9 ar 4 3 4 ar 5 9 8 ar 6 1 4 1 7 4 5 ar 8 8 7 ar 9 5 7 ar 10 5 6 1 11 1 11 1 12 1 12 1 13 7 13 1 14 8 14 1 15 10 15 1 16 10 16 1 17 10 17 1 @MOLECULE FDBF02113 35 37 0 0 0 SMALL GASTEIGER @ATOM 1 C -4.5840 0.4600 0.1290 C.3 1 UNK 0.0330 2 C1 -5.9940 0.4370 0.6920 C.ar 1 UNK 0.0126 3 C2 -6.6490 -0.7610 0.3270 C.ar 1 UNK -0.0086 4 C3 -5.7430 -1.5650 -0.4650 C.ar 1 UNK -0.0086 5 C4 -4.5180 -0.8720 -0.5980 C.ar 1 UNK 0.0126 6 C5 -3.4640 -1.4050 -1.3200 C.ar 1 UNK -0.0523 7 C6 -3.6390 -2.6570 -1.9120 C.ar 1 UNK -0.0613 8 C7 -4.8530 -3.3520 -1.7790 C.ar 1 UNK -0.0612 9 C8 -5.9160 -2.8080 -1.0520 C.ar 1 UNK -0.0536 10 C9 -7.9530 -1.0010 0.7290 C.ar 1 UNK -0.0536 11 C10 -8.6000 -0.0290 1.4970 C.ar 1 UNK -0.0612 12 C11 -7.9460 1.1630 1.8530 C.ar 1 UNK -0.0613 13 C12 -6.6320 1.4050 1.4490 C.ar 1 UNK -0.0523 14 N -4.3250 1.6260 -0.7580 N.4 1 UNK 0.2456 15 C13 -4.5210 2.9420 0.0060 C.3 1 UNK -0.0409 16 C14 -5.2830 1.6190 -1.9560 C.3 1 UNK -0.0409 17 C15 -2.8880 1.5910 -1.2920 C.3 1 UNK -0.0409 18 H -3.8281 0.5752 0.8775 H 1 UNK 0.0958 19 H1 -2.5742 -0.8914 -1.4178 H 1 UNK 0.0623 20 H2 -2.8676 -3.0771 -2.4538 H 1 UNK 0.0618 21 H3 -4.9614 -4.2767 -2.2241 H 1 UNK 0.0618 22 H4 -6.8071 -3.3194 -0.9550 H 1 UNK 0.0624 23 H5 -8.4345 -1.8756 0.4679 H 1 UNK 0.0624 24 H6 -9.5713 -0.1887 1.8070 H 1 UNK 0.0618 25 H7 -8.4432 1.8677 2.4198 H 1 UNK 0.0618 26 H8 -6.1499 2.2802 1.7071 H 1 UNK 0.0623 27 H9 -4.3302 3.7664 -0.6489 H 1 UNK 0.0778 28 H10 -3.8428 2.9789 0.8328 H 1 UNK 0.0778 29 H11 -5.5267 2.9985 0.3669 H 1 UNK 0.0778 30 H12 -5.0801 2.4643 -2.5799 H 1 UNK 0.0778 31 H13 -6.2928 1.6686 -1.6055 H 1 UNK 0.0778 32 H14 -5.1444 0.7192 -2.5182 H 1 UNK 0.0778 33 H15 -2.7226 2.4365 -1.9265 H 1 UNK 0.0778 34 H16 -2.7369 0.6909 -1.8505 H 1 UNK 0.0778 35 H17 -2.2018 1.6211 -0.4716 H 1 UNK 0.0778 @BOND 1 16 14 1 2 7 8 ar 3 7 6 ar 4 8 9 ar 5 6 5 ar 6 17 14 1 7 9 4 ar 8 14 15 1 9 14 1 1 10 5 4 ar 11 5 1 1 12 4 3 1 13 1 2 1 14 3 2 ar 15 3 10 ar 16 2 13 ar 17 10 11 ar 18 13 12 ar 19 11 12 ar 20 1 18 1 21 6 19 1 22 7 20 1 23 8 21 1 24 9 22 1 25 10 23 1 26 11 24 1 27 12 25 1 28 13 26 1 29 15 27 1 30 15 28 1 31 15 29 1 32 16 30 1 33 16 31 1 34 16 32 1 35 17 33 1 36 17 34 1 37 17 35 1 @MOLECULE FDBF02114 38 40 0 0 0 SMALL GASTEIGER @ATOM 1 C -4.5840 0.4600 0.1290 C.3 1 UNK 0.0333 2 C1 -5.9940 0.4370 0.6920 C.ar 1 UNK 0.0126 3 C2 -6.6490 -0.7610 0.3270 C.ar 1 UNK -0.0086 4 C3 -5.7430 -1.5650 -0.4650 C.ar 1 UNK -0.0086 5 C4 -4.5180 -0.8720 -0.5980 C.ar 1 UNK 0.0126 6 C5 -3.4640 -1.4050 -1.3200 C.ar 1 UNK -0.0523 7 C6 -3.6390 -2.6570 -1.9120 C.ar 1 UNK -0.0613 8 C7 -4.8530 -3.3520 -1.7790 C.ar 1 UNK -0.0612 9 C8 -5.9160 -2.8080 -1.0520 C.ar 1 UNK -0.0536 10 C9 -7.9530 -1.0010 0.7290 C.ar 1 UNK -0.0536 11 C10 -8.6000 -0.0290 1.4970 C.ar 1 UNK -0.0612 12 C11 -7.9460 1.1630 1.8530 C.ar 1 UNK -0.0613 13 C12 -6.6320 1.4050 1.4490 C.ar 1 UNK -0.0523 14 N -4.3250 1.6260 -0.7580 N.4 1 UNK 0.2475 15 C13 -4.5210 2.9420 0.0060 C.3 1 UNK -0.0406 16 C14 -5.2830 1.6190 -1.9560 C.3 1 UNK -0.0406 17 C15 -1.9190 1.6010 -0.1190 C.3 1 UNK -0.0244 18 C16 -2.8880 1.5910 -1.2920 C.3 1 UNK -0.0326 19 H -3.8281 0.5752 0.8775 H 1 UNK 0.0958 20 H1 -2.5742 -0.8914 -1.4178 H 1 UNK 0.0623 21 H2 -2.8676 -3.0771 -2.4538 H 1 UNK 0.0618 22 H3 -4.9614 -4.2767 -2.2241 H 1 UNK 0.0618 23 H4 -6.8071 -3.3194 -0.9550 H 1 UNK 0.0624 24 H5 -8.4345 -1.8756 0.4679 H 1 UNK 0.0624 25 H6 -9.5713 -0.1887 1.8070 H 1 UNK 0.0618 26 H7 -8.4432 1.8677 2.4198 H 1 UNK 0.0618 27 H8 -6.1499 2.2802 1.7071 H 1 UNK 0.0623 28 H9 -4.3302 3.7664 -0.6489 H 1 UNK 0.0778 29 H10 -3.8428 2.9789 0.8328 H 1 UNK 0.0778 30 H11 -5.5267 2.9985 0.3669 H 1 UNK 0.0778 31 H12 -5.0801 2.4643 -2.5799 H 1 UNK 0.0778 32 H13 -6.2928 1.6686 -1.6055 H 1 UNK 0.0778 33 H14 -5.1444 0.7192 -2.5182 H 1 UNK 0.0778 34 H15 -0.9143 1.5767 -0.4862 H 1 UNK 0.0281 35 H16 -2.0948 0.7434 0.4962 H 1 UNK 0.0281 36 H17 -2.0665 2.4900 0.4579 H 1 UNK 0.0281 37 H18 -2.7138 2.4487 -1.9076 H 1 UNK 0.0812 38 H19 -2.7413 0.7042 -1.8724 H 1 UNK 0.0812 @BOND 1 16 14 1 2 7 8 ar 3 7 6 ar 4 8 9 ar 5 6 5 ar 6 18 14 1 7 18 17 1 8 9 4 ar 9 14 15 1 10 14 1 1 11 5 4 ar 12 5 1 1 13 4 3 1 14 1 2 1 15 3 2 ar 16 3 10 ar 17 2 13 ar 18 10 11 ar 19 13 12 ar 20 11 12 ar 21 1 19 1 22 6 20 1 23 7 21 1 24 8 22 1 25 9 23 1 26 10 24 1 27 11 25 1 28 12 26 1 29 13 27 1 30 15 28 1 31 15 29 1 32 15 30 1 33 16 31 1 34 16 32 1 35 16 33 1 36 17 34 1 37 17 35 1 38 17 36 1 39 18 37 1 40 18 38 1 @MOLECULE FDBF02115 23 22 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.4690 1.6150 -0.6040 C.3 1 UNK -0.0651 2 C1 0.5110 1.6610 0.5690 C.3 1 UNK -0.0511 3 N 4.3190 1.6750 0.7420 N.4 1 UNK 0.2309 4 C2 4.5700 2.9420 -0.0880 C.3 1 UNK -0.0433 5 C3 5.3320 1.6530 1.8950 C.3 1 UNK -0.0433 6 C4 1.9610 1.6400 0.0850 C.3 1 UNK -0.0128 7 C5 2.9290 1.6500 1.2580 C.3 1 UNK -0.0324 8 H -1.4720 1.6310 -0.2316 H 1 UNK 0.0230 9 H1 -0.3113 0.7179 -1.1655 H 1 UNK 0.0230 10 H2 -0.3094 2.4638 -1.2356 H 1 UNK 0.0230 11 H3 0.3415 0.8121 1.1979 H 1 UNK 0.0264 12 H4 0.3489 2.5710 1.1080 H 1 UNK 0.0264 13 H5 4.4379 0.8464 0.1592 H 1 UNK 0.2028 14 H6 4.4431 3.8052 0.5315 H 1 UNK 0.0777 15 H7 3.8741 2.9802 -0.8999 H 1 UNK 0.0777 16 H8 5.5678 2.9236 -0.4740 H 1 UNK 0.0777 17 H9 5.2011 2.5248 2.5014 H 1 UNK 0.0777 18 H10 6.3252 1.6412 1.4970 H 1 UNK 0.0777 19 H11 5.1759 0.7777 2.4903 H 1 UNK 0.0777 20 H12 2.1392 2.5024 -0.5228 H 1 UNK 0.0317 21 H13 2.1186 0.7442 -0.4786 H 1 UNK 0.0317 22 H14 2.7828 0.7710 1.8503 H 1 UNK 0.0814 23 H15 2.7537 2.5158 1.8617 H 1 UNK 0.0814 @BOND 1 1 2 1 2 4 3 1 3 6 2 1 4 6 7 1 5 3 7 1 6 3 5 1 7 1 8 1 8 1 9 1 9 1 10 1 10 2 11 1 11 2 12 1 12 3 13 1 13 4 14 1 14 4 15 1 15 4 16 1 16 5 17 1 17 5 18 1 18 5 19 1 19 6 20 1 20 6 21 1 21 7 22 1 22 7 23 1 @MOLECULE FDBF02116 41 43 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.4690 1.6150 -0.6040 C.3 1 UNK -0.0605 2 C1 -4.5840 0.4600 0.1290 C.3 1 UNK 0.0333 3 C2 -5.9940 0.4370 0.6920 C.ar 1 UNK 0.0126 4 C3 -6.6490 -0.7610 0.3270 C.ar 1 UNK -0.0086 5 C4 -5.7430 -1.5650 -0.4650 C.ar 1 UNK -0.0086 6 C5 -4.5180 -0.8720 -0.5980 C.ar 1 UNK 0.0126 7 C6 -3.4640 -1.4050 -1.3200 C.ar 1 UNK -0.0523 8 C7 -3.6390 -2.6570 -1.9120 C.ar 1 UNK -0.0613 9 C8 -4.8530 -3.3520 -1.7790 C.ar 1 UNK -0.0612 10 C9 -5.9160 -2.8080 -1.0520 C.ar 1 UNK -0.0536 11 C10 -7.9530 -1.0010 0.7290 C.ar 1 UNK -0.0536 12 C11 -8.6000 -0.0290 1.4970 C.ar 1 UNK -0.0612 13 C12 -7.9460 1.1630 1.8530 C.ar 1 UNK -0.0613 14 C13 -6.6320 1.4050 1.4490 C.ar 1 UNK -0.0523 15 N -4.3250 1.6260 -0.7580 N.4 1 UNK 0.2477 16 C14 -4.5210 2.9420 0.0060 C.3 1 UNK -0.0406 17 C15 -5.2830 1.6190 -1.9560 C.3 1 UNK -0.0406 18 C16 -1.9190 1.6010 -0.1190 C.3 1 UNK -0.0153 19 C17 -2.8880 1.5910 -1.2920 C.3 1 UNK -0.0299 20 H 0.1892 1.6218 0.2396 H 1 UNK 0.0232 21 H1 -0.2993 2.4901 -1.1959 H 1 UNK 0.0232 22 H2 -0.2822 0.7429 -1.1951 H 1 UNK 0.0232 23 H3 -3.8281 0.5752 0.8775 H 1 UNK 0.0958 24 H4 -2.5742 -0.8914 -1.4178 H 1 UNK 0.0623 25 H5 -2.8676 -3.0771 -2.4538 H 1 UNK 0.0618 26 H6 -4.9614 -4.2767 -2.2241 H 1 UNK 0.0618 27 H7 -6.8071 -3.3194 -0.9550 H 1 UNK 0.0624 28 H8 -8.4345 -1.8756 0.4679 H 1 UNK 0.0624 29 H9 -9.5713 -0.1887 1.8070 H 1 UNK 0.0618 30 H10 -8.4432 1.8677 2.4198 H 1 UNK 0.0618 31 H11 -6.1499 2.2802 1.7071 H 1 UNK 0.0623 32 H12 -4.3302 3.7664 -0.6489 H 1 UNK 0.0778 33 H13 -3.8428 2.9789 0.8328 H 1 UNK 0.0778 34 H14 -5.5267 2.9985 0.3669 H 1 UNK 0.0778 35 H15 -5.0801 2.4643 -2.5799 H 1 UNK 0.0778 36 H16 -6.2928 1.6686 -1.6055 H 1 UNK 0.0778 37 H17 -5.1444 0.7192 -2.5182 H 1 UNK 0.0778 38 H18 -2.0804 0.7260 0.4753 H 1 UNK 0.0314 39 H19 -2.0931 2.4848 0.4585 H 1 UNK 0.0314 40 H20 -2.7138 2.4487 -1.9076 H 1 UNK 0.0815 41 H21 -2.7413 0.7042 -1.8724 H 1 UNK 0.0815 @BOND 1 17 15 1 2 8 9 ar 3 8 7 ar 4 9 10 ar 5 7 6 ar 6 19 15 1 7 19 18 1 8 10 5 ar 9 15 16 1 10 15 2 1 11 1 18 1 12 6 5 ar 13 6 2 1 14 5 4 1 15 2 3 1 16 4 3 ar 17 4 11 ar 18 3 14 ar 19 11 12 ar 20 14 13 ar 21 12 13 ar 22 1 20 1 23 1 21 1 24 1 22 1 25 2 23 1 26 7 24 1 27 8 25 1 28 9 26 1 29 10 27 1 30 11 28 1 31 12 29 1 32 13 30 1 33 14 31 1 34 16 32 1 35 16 33 1 36 16 34 1 37 17 35 1 38 17 36 1 39 17 37 1 40 18 38 1 41 18 39 1 42 19 40 1 43 19 41 1 @MOLECULE FDBF02117 22 22 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.3930 -0.4760 -0.8550 C.3 1 UNK -0.0387 2 C1 1.7360 -1.3750 0.1700 C.3 1 UNK -0.0152 3 C2 1.4410 -2.7670 -0.3780 C.3 1 UNK -0.0479 4 C3 2.4770 -3.6600 0.2990 C.3 1 UNK -0.0527 5 C4 3.6440 -2.7460 0.6770 C.3 1 UNK -0.0527 6 C5 3.2610 -1.3510 0.1930 C.3 1 UNK -0.0479 7 C6 1.1330 -0.2610 -0.6680 C.3 1 UNK 0.0553 8 O 1.7410 -0.3870 -1.9680 O.3 1 UNK -0.3918 9 H -0.7953 0.3192 -1.4472 H 1 UNK 0.0255 10 H1 -0.8718 -0.4855 0.1019 H 1 UNK 0.0255 11 H2 -0.5638 -1.4099 -1.3486 H 1 UNK 0.0255 12 H3 1.2975 -1.1996 1.1301 H 1 UNK 0.0326 13 H4 1.5571 -2.7892 -1.4414 H 1 UNK 0.0269 14 H5 0.4370 -3.0813 -0.1826 H 1 UNK 0.0269 15 H6 2.8064 -4.4231 -0.3748 H 1 UNK 0.0265 16 H7 2.0691 -4.1486 1.1591 H 1 UNK 0.0265 17 H8 3.7869 -2.7452 1.7374 H 1 UNK 0.0265 18 H9 4.5598 -3.0766 0.2332 H 1 UNK 0.0265 19 H10 3.6196 -0.6023 0.8681 H 1 UNK 0.0269 20 H11 3.6839 -1.1153 -0.7612 H 1 UNK 0.0269 21 H12 1.2953 0.6884 -0.2019 H 1 UNK 0.0593 22 H13 1.5538 -1.2679 -2.3285 H 1 UNK 0.2098 @BOND 1 8 7 1 2 1 7 1 3 7 2 1 4 3 2 1 5 3 4 1 6 2 6 1 7 6 5 1 8 4 5 1 9 1 9 1 10 1 10 1 11 1 11 1 12 2 12 1 13 3 13 1 14 3 14 1 15 4 15 1 16 4 16 1 17 5 17 1 18 5 18 1 19 6 19 1 20 6 20 1 21 7 21 1 22 8 22 1 @MOLECULE FDBF02118 29 30 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.4460 1.1520 -0.1820 C.ar 1 UNK -0.0189 2 C1 1.6450 1.3600 1.1650 C.ar 1 UNK -0.0561 3 C2 1.9310 2.6510 1.6090 C.ar 1 UNK -0.0614 4 C3 2.0110 3.7010 0.6950 C.ar 1 UNK -0.0617 5 C4 1.8050 3.4610 -0.6640 C.ar 1 UNK -0.0614 6 C5 1.5190 2.1700 -1.1080 C.ar 1 UNK -0.0561 7 C6 1.7360 -1.3750 0.1700 C.3 1 UNK -0.0108 8 C7 1.4410 -2.7670 -0.3780 C.3 1 UNK -0.0476 9 C8 2.4770 -3.6600 0.2990 C.3 1 UNK -0.0527 10 C9 3.6440 -2.7460 0.6770 C.3 1 UNK -0.0527 11 C10 3.2610 -1.3510 0.1930 C.3 1 UNK -0.0476 12 C11 1.1330 -0.2610 -0.6680 C.3 1 UNK 0.0830 13 O 1.7410 -0.3870 -1.9680 O.3 1 UNK -0.3869 14 H 1.5837 0.5757 1.8329 H 1 UNK 0.0621 15 H1 2.0834 2.8291 2.6140 H 1 UNK 0.0618 16 H2 2.2227 4.6560 1.0238 H 1 UNK 0.0618 17 H3 1.8642 4.2383 -1.3403 H 1 UNK 0.0618 18 H4 1.3650 1.9808 -2.1108 H 1 UNK 0.0621 19 H5 1.2975 -1.1996 1.1301 H 1 UNK 0.0329 20 H6 1.5571 -2.7892 -1.4414 H 1 UNK 0.0269 21 H7 0.4370 -3.0813 -0.1826 H 1 UNK 0.0269 22 H8 2.8064 -4.4231 -0.3748 H 1 UNK 0.0265 23 H9 2.0691 -4.1486 1.1591 H 1 UNK 0.0265 24 H10 3.7869 -2.7452 1.7374 H 1 UNK 0.0265 25 H11 4.5598 -3.0766 0.2332 H 1 UNK 0.0265 26 H12 3.6196 -0.6023 0.8681 H 1 UNK 0.0269 27 H13 3.6839 -1.1153 -0.7612 H 1 UNK 0.0269 28 H14 0.0691 -0.3697 -0.6345 H 1 UNK 0.0646 29 H15 2.7010 -0.2728 -1.8884 H 1 UNK 0.2102 @BOND 1 13 12 1 2 6 5 ar 3 6 1 ar 4 12 1 1 5 12 7 1 6 5 4 ar 7 8 7 1 8 8 9 1 9 1 2 ar 10 7 11 1 11 11 10 1 12 9 10 1 13 4 3 ar 14 2 3 ar 15 2 14 1 16 3 15 1 17 4 16 1 18 5 17 1 19 6 18 1 20 7 19 1 21 8 20 1 22 8 21 1 23 9 22 1 24 9 23 1 25 10 24 1 26 10 25 1 27 11 26 1 28 11 27 1 29 12 28 1 30 13 29 1 @MOLECULE FDBF02119 25 25 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.2250 -0.3470 0.4230 C.3 1 UNK -0.0629 2 C1 -0.3930 -0.4760 -0.8550 C.3 1 UNK -0.0294 3 C2 1.7360 -1.3750 0.1700 C.3 1 UNK -0.0150 4 C3 1.4410 -2.7670 -0.3780 C.3 1 UNK -0.0479 5 C4 2.4770 -3.6600 0.2990 C.3 1 UNK -0.0527 6 C5 3.6440 -2.7460 0.6770 C.3 1 UNK -0.0527 7 C6 3.2610 -1.3510 0.1930 C.3 1 UNK -0.0479 8 C7 1.1330 -0.2610 -0.6680 C.3 1 UNK 0.0578 9 O 1.7410 -0.3870 -1.9680 O.3 1 UNK -0.3915 10 H -2.2574 -0.5107 0.1945 H 1 UNK 0.0231 11 H1 -1.1013 0.6341 0.8316 H 1 UNK 0.0231 12 H2 -0.8980 -1.0743 1.1364 H 1 UNK 0.0231 13 H3 -0.5438 -1.4582 -1.2517 H 1 UNK 0.0287 14 H4 -0.7269 0.3019 -1.5094 H 1 UNK 0.0287 15 H5 1.2975 -1.1996 1.1301 H 1 UNK 0.0326 16 H6 1.5571 -2.7892 -1.4414 H 1 UNK 0.0269 17 H7 0.4370 -3.0813 -0.1826 H 1 UNK 0.0269 18 H8 2.8064 -4.4231 -0.3748 H 1 UNK 0.0265 19 H9 2.0691 -4.1486 1.1591 H 1 UNK 0.0265 20 H10 3.7869 -2.7452 1.7374 H 1 UNK 0.0265 21 H11 4.5598 -3.0766 0.2332 H 1 UNK 0.0265 22 H12 3.6196 -0.6023 0.8681 H 1 UNK 0.0269 23 H13 3.6839 -1.1153 -0.7612 H 1 UNK 0.0269 24 H14 1.2953 0.6884 -0.2019 H 1 UNK 0.0596 25 H15 1.5538 -1.2679 -2.3285 H 1 UNK 0.2098 @BOND 1 9 8 1 2 2 8 1 3 2 1 1 4 8 3 1 5 4 3 1 6 4 5 1 7 3 7 1 8 7 6 1 9 5 6 1 10 1 10 1 11 1 11 1 12 1 12 1 13 2 13 1 14 2 14 1 15 3 15 1 16 4 16 1 17 4 17 1 18 5 18 1 19 5 19 1 20 6 20 1 21 6 21 1 22 7 22 1 23 7 23 1 24 8 24 1 25 9 25 1 @MOLECULE FDBF02120 19 19 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.7360 -1.3750 0.1700 C.3 1 UNK -0.0178 2 C1 1.4410 -2.7670 -0.3780 C.3 1 UNK -0.0481 3 C2 2.4770 -3.6600 0.2990 C.3 1 UNK -0.0527 4 C3 3.6440 -2.7460 0.6770 C.3 1 UNK -0.0527 5 C4 3.2610 -1.3510 0.1930 C.3 1 UNK -0.0481 6 C5 1.1330 -0.2610 -0.6680 C.3 1 UNK 0.0470 7 O 1.7410 -0.3870 -1.9680 O.3 1 UNK -0.3947 8 H 1.2975 -1.1996 1.1301 H 1 UNK 0.0323 9 H1 1.5571 -2.7892 -1.4414 H 1 UNK 0.0269 10 H2 0.4370 -3.0813 -0.1826 H 1 UNK 0.0269 11 H3 2.8064 -4.4231 -0.3748 H 1 UNK 0.0265 12 H4 2.0691 -4.1486 1.1591 H 1 UNK 0.0265 13 H5 4.5425 -3.0724 0.1963 H 1 UNK 0.0265 14 H6 3.8253 -2.7584 1.7315 H 1 UNK 0.0265 15 H7 3.6196 -0.6023 0.8681 H 1 UNK 0.0269 16 H8 3.6839 -1.1153 -0.7612 H 1 UNK 0.0269 17 H9 1.3589 0.6933 -0.2401 H 1 UNK 0.0560 18 H10 0.0667 -0.3345 -0.7190 H 1 UNK 0.0560 19 H11 2.7046 -0.3156 -1.8826 H 1 UNK 0.2094 @BOND 1 1 6 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 1 8 1 9 2 9 1 10 2 10 1 11 3 11 1 12 3 12 1 13 4 13 1 14 4 14 1 15 5 15 1 16 5 16 1 17 6 17 1 18 6 18 1 19 7 19 1 @MOLECULE FDBF02121 20 20 0 0 0 SMALL GASTEIGER @ATOM 1 C 13.9080 19.0480 -0.1790 C.ar 1 UNK -0.0583 2 C1 12.6750 18.4150 0.0200 C.ar 1 UNK -0.0192 3 C2 12.5000 17.0610 -0.2760 C.ar 1 UNK 0.1332 4 C3 13.5710 16.3230 -0.7900 C.ar 1 UNK -0.0192 5 C4 14.8070 16.9400 -0.9960 C.ar 1 UNK -0.0583 6 C5 14.9700 18.2930 -0.6900 C.ar 1 UNK -0.0615 7 O 11.2560 16.4640 -0.0640 O.3 1 UNK -0.4116 8 C6 11.2180 15.2620 0.5270 C.2 1 UNK 0.4053 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 -0.2839 11 C7 8.8320 15.4930 0.1580 C.3 1 UNK 0.0032 12 H 14.0308 20.0477 0.0458 H 1 UNK 0.0619 13 H1 11.8808 18.9588 0.3922 H 1 UNK 0.0654 14 H2 13.4482 15.3237 -1.0168 H 1 UNK 0.0654 15 H3 15.5989 16.3968 -1.3739 H 1 UNK 0.0619 16 H4 15.8864 18.7423 -0.8428 H 1 UNK 0.0618 17 H5 9.8465 13.8664 1.0778 H 1 UNK 0.1517 18 H6 9.1664 16.4162 -0.2672 H 1 UNK 0.0427 19 H7 8.1610 15.6951 0.9666 H 1 UNK 0.0427 20 H8 8.3265 14.9183 -0.5897 H 1 UNK 0.0427 @BOND 1 5 4 ar 2 5 6 ar 3 4 3 ar 4 6 1 ar 5 3 7 1 6 3 2 ar 7 1 2 ar 8 7 8 1 9 11 10 1 10 8 10 am 11 8 9 2 12 1 12 1 13 2 13 1 14 4 14 1 15 5 15 1 16 6 16 1 17 10 17 1 18 11 18 1 19 11 19 1 20 11 20 1 @MOLECULE FDBF02122 24 24 0 0 0 SMALL GASTEIGER @ATOM 1 C 13.9080 19.0480 -0.1790 C.ar 1 UNK 0.0152 2 C1 12.6750 18.4150 0.0200 C.ar 1 UNK -0.0420 3 C2 12.5000 17.0610 -0.2760 C.ar 1 UNK -0.0601 4 C3 13.5710 16.3230 -0.7900 C.ar 1 UNK -0.0616 5 C4 14.8070 16.9400 -0.9960 C.ar 1 UNK -0.0601 6 C5 14.9700 18.2930 -0.6900 C.ar 1 UNK -0.0420 7 N 14.0890 20.3630 0.1090 N.pl3 1 UNK -0.3896 8 C6 14.4860 21.0680 -1.0970 C.3 1 UNK -0.0147 9 C7 15.1530 20.4980 1.0880 C.3 1 UNK -0.0147 10 C8 12.8860 20.9860 0.6380 C.3 1 UNK -0.0147 11 H 11.8808 18.9588 0.3922 H 1 UNK 0.0636 12 H1 11.5864 16.6083 -0.1164 H 1 UNK 0.0618 13 H2 13.4482 15.3237 -1.0168 H 1 UNK 0.0618 14 H3 15.5989 16.3968 -1.3739 H 1 UNK 0.0618 15 H4 15.8864 18.7423 -0.8428 H 1 UNK 0.0636 16 H5 13.7135 20.9801 -1.8321 H 1 UNK 0.0413 17 H6 15.3907 20.6421 -1.4777 H 1 UNK 0.0413 18 H7 14.6462 22.1012 -0.8697 H 1 UNK 0.0413 19 H8 16.0449 20.0431 0.7105 H 1 UNK 0.0413 20 H9 14.8639 20.0149 1.9979 H 1 UNK 0.0413 21 H10 15.3343 21.5355 1.2770 H 1 UNK 0.0413 22 H11 12.0934 20.8933 -0.0748 H 1 UNK 0.0413 23 H12 13.0750 22.0218 0.8285 H 1 UNK 0.0413 24 H13 12.6046 20.5013 1.5494 H 1 UNK 0.0413 @BOND 1 8 7 1 2 5 4 ar 3 5 6 ar 4 4 3 ar 5 6 1 ar 6 3 2 ar 7 1 2 ar 8 1 7 1 9 7 10 1 10 7 9 1 11 2 11 1 12 3 12 1 13 4 13 1 14 5 14 1 15 6 15 1 16 8 16 1 17 8 17 1 18 8 18 1 19 9 19 1 20 9 20 1 21 9 21 1 22 10 22 1 23 10 23 1 24 10 24 1 @MOLECULE FDBF02123 23 23 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.4240 0.6530 0.0900 O.3 1 UNK -0.4114 2 C 3.4200 1.8400 -0.5310 C.2 1 UNK 0.4077 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 -0.2732 5 C1 5.8170 1.6850 -0.1940 C.3 1 UNK 0.0060 6 C2 0.7900 -1.9490 0.2310 C.ar 1 UNK -0.0583 7 C3 2.0120 -1.3050 0.0040 C.ar 1 UNK -0.0192 8 C4 2.1920 0.0420 0.3310 C.ar 1 UNK 0.1332 9 C5 1.1400 0.7590 0.9070 C.ar 1 UNK -0.0192 10 C6 -0.0840 0.1300 1.1460 C.ar 1 UNK -0.0583 11 C7 -0.2530 -1.2140 0.8060 C.ar 1 UNK -0.0615 12 C8 4.7540 3.6720 -1.3580 C.3 1 UNK 0.0060 13 H 6.6943 2.2590 -0.4079 H 1 UNK 0.0429 14 H1 5.8908 0.7298 -0.6704 H 1 UNK 0.0429 15 H2 5.7281 1.5501 0.8637 H 1 UNK 0.0429 16 H3 0.6613 -2.9418 -0.0196 H 1 UNK 0.0619 17 H4 2.7941 -1.8343 -0.4123 H 1 UNK 0.0654 18 H5 1.2673 1.7525 1.1556 H 1 UNK 0.0654 19 H6 -0.8617 0.6572 1.5729 H 1 UNK 0.0619 20 H7 -1.1609 -1.6722 0.9815 H 1 UNK 0.0618 21 H8 3.7794 4.0089 -1.6435 H 1 UNK 0.0429 22 H9 5.3665 3.5725 -2.2297 H 1 UNK 0.0429 23 H10 5.1957 4.3825 -0.6909 H 1 UNK 0.0429 @BOND 1 12 4 1 2 3 2 2 3 4 2 am 4 4 5 1 5 2 1 1 6 7 6 ar 7 7 8 ar 8 1 8 1 9 6 11 ar 10 8 9 ar 11 11 10 ar 12 9 10 ar 13 5 13 1 14 5 14 1 15 5 15 1 16 6 16 1 17 7 17 1 18 9 18 1 19 10 19 1 20 11 20 1 21 12 21 1 22 12 22 1 23 12 23 1 @MOLECULE FDBF02124 32 32 0 0 0 SMALL GASTEIGER @ATOM 1 C 13.9080 19.0480 -0.1790 C.ar 1 UNK 0.0187 2 C1 12.6750 18.4150 0.0200 C.ar 1 UNK 0.0006 3 C2 12.5000 17.0610 -0.2760 C.ar 1 UNK 0.1349 4 C3 13.5710 16.3230 -0.7900 C.ar 1 UNK -0.0191 5 C4 14.8070 16.9400 -0.9960 C.ar 1 UNK -0.0566 6 C5 14.9700 18.2930 -0.6900 C.ar 1 UNK -0.0417 7 N 14.0890 20.3630 0.1090 N.pl3 1 UNK -0.3895 8 C6 14.4860 21.0680 -1.0970 C.3 1 UNK -0.0147 9 C7 15.1530 20.4980 1.0880 C.3 1 UNK -0.0147 10 C8 12.8860 20.9860 0.6380 C.3 1 UNK -0.0147 11 O 11.2560 16.4640 -0.0640 O.3 1 UNK -0.4115 12 C9 11.2180 15.2620 0.5270 C.2 1 UNK 0.4053 13 O1 12.2250 14.6920 0.9210 O.2 1 UNK -0.2260 14 N1 9.9760 14.7450 0.6530 N.am 1 UNK -0.2839 15 C10 8.8320 15.4930 0.1580 C.3 1 UNK 0.0032 16 H 11.8808 18.9588 0.3922 H 1 UNK 0.0672 17 H1 13.4482 15.3237 -1.0168 H 1 UNK 0.0654 18 H2 15.5989 16.3968 -1.3739 H 1 UNK 0.0619 19 H3 15.8864 18.7423 -0.8428 H 1 UNK 0.0636 20 H4 13.7135 20.9801 -1.8321 H 1 UNK 0.0413 21 H5 15.3907 20.6421 -1.4777 H 1 UNK 0.0413 22 H6 14.6462 22.1012 -0.8697 H 1 UNK 0.0413 23 H7 16.0449 20.0431 0.7105 H 1 UNK 0.0413 24 H8 14.8639 20.0149 1.9979 H 1 UNK 0.0413 25 H9 15.3343 21.5355 1.2770 H 1 UNK 0.0413 26 H10 12.0934 20.8933 -0.0748 H 1 UNK 0.0413 27 H11 13.0750 22.0218 0.8285 H 1 UNK 0.0413 28 H12 12.6046 20.5013 1.5494 H 1 UNK 0.0413 29 H13 9.8465 13.8664 1.0778 H 1 UNK 0.1517 30 H14 9.1664 16.4162 -0.2672 H 1 UNK 0.0427 31 H15 8.1610 15.6951 0.9666 H 1 UNK 0.0427 32 H16 8.3265 14.9183 -0.5897 H 1 UNK 0.0427 @BOND 1 8 7 1 2 5 4 ar 3 5 6 ar 4 4 3 ar 5 6 1 ar 6 3 11 1 7 3 2 ar 8 1 2 ar 9 1 7 1 10 11 12 1 11 7 10 1 12 7 9 1 13 15 14 1 14 12 14 am 15 12 13 2 16 2 16 1 17 4 17 1 18 5 18 1 19 6 19 1 20 8 20 1 21 8 21 1 22 8 22 1 23 9 23 1 24 9 24 1 25 9 25 1 26 10 26 1 27 10 27 1 28 10 28 1 29 14 29 1 30 15 30 1 31 15 31 1 32 15 32 1 @MOLECULE FDBF02125 15 14 0 0 0 SMALL GASTEIGER @ATOM 1 O 11.2560 16.4640 -0.0640 O.co2 1 UNK -0.5317 2 C 11.2180 15.2620 0.5270 C.2 1 UNK 0.1274 3 O1 12.2250 14.6920 0.9210 O.co2 1 UNK -0.5317 4 N 9.9760 14.7450 0.6530 N.am 1 UNK -0.3205 5 C1 8.8320 15.4930 0.1580 C.3 1 UNK 0.0017 6 C2 9.4910 12.3870 0.2170 C.3 1 UNK -0.0494 7 C3 9.8220 13.4470 1.2830 C.3 1 UNK 0.0101 8 H 9.1663 16.4167 -0.2663 H 1 UNK 0.0428 9 H1 8.1605 15.6942 0.9664 H 1 UNK 0.0428 10 H2 8.3272 14.9187 -0.5905 H 1 UNK 0.0428 11 H3 9.3785 11.4321 0.6864 H 1 UNK 0.0245 12 H4 10.2849 12.3411 -0.4989 H 1 UNK 0.0245 13 H5 8.5796 12.6510 -0.2775 H 1 UNK 0.0245 14 H6 10.7331 13.1815 1.7772 H 1 UNK 0.0461 15 H7 9.0255 13.4922 1.9960 H 1 UNK 0.0461 @BOND 1 1 2 ar 2 5 4 1 3 6 7 1 4 2 4 am 5 2 3 ar 6 4 7 1 7 5 8 1 8 5 9 1 9 5 10 1 10 6 11 1 11 6 12 1 12 6 13 1 13 7 14 1 14 7 15 1 @MOLECULE FDBF02126 18 17 0 0 0 SMALL GASTEIGER @ATOM 1 C 8.8050 11.1860 0.8940 C.3 1 UNK -0.0639 2 C1 9.8220 13.4470 1.2830 C.3 1 UNK 0.0127 3 C2 9.4910 12.3870 0.2170 C.3 1 UNK -0.0401 4 O 11.2560 16.4640 -0.0640 O.co2 1 UNK -0.5317 5 C3 11.2180 15.2620 0.5270 C.2 1 UNK 0.1274 6 O1 12.2250 14.6920 0.9210 O.co2 1 UNK -0.5317 7 N 9.9760 14.7450 0.6530 N.am 1 UNK -0.3202 8 C4 8.8320 15.4930 0.1580 C.3 1 UNK 0.0017 9 H 8.5727 10.4459 0.1570 H 1 UNK 0.0230 10 H1 7.9032 11.5116 1.3691 H 1 UNK 0.0230 11 H2 9.4624 10.7660 1.6263 H 1 UNK 0.0230 12 H3 10.7331 13.1815 1.7772 H 1 UNK 0.0464 13 H4 9.0255 13.4922 1.9960 H 1 UNK 0.0464 14 H5 8.8343 12.8085 -0.5151 H 1 UNK 0.0278 15 H6 10.3921 12.0640 -0.2611 H 1 UNK 0.0278 16 H7 9.1663 16.4167 -0.2663 H 1 UNK 0.0428 17 H8 8.1605 15.6942 0.9664 H 1 UNK 0.0428 18 H9 8.3272 14.9187 -0.5905 H 1 UNK 0.0428 @BOND 1 4 5 ar 2 8 7 1 3 3 1 1 4 3 2 1 5 5 7 am 6 5 6 ar 7 7 2 1 8 1 9 1 9 1 10 1 10 1 11 1 11 2 12 1 12 2 13 1 13 3 14 1 14 3 15 1 15 8 16 1 16 8 17 1 17 8 18 1 @MOLECULE FDBF02128 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 F -12.7340 -0.9440 -0.5940 F 1 UNK -0.2096 2 C -12.5210 0.1810 0.1340 C.3 1 UNK 0.2366 3 F1 -12.6980 1.2330 -0.7060 F 1 UNK -0.2096 4 C1 -11.0910 0.1860 0.6630 C.3 1 UNK -0.0041 5 H -13.1911 0.2336 0.9665 H 1 UNK 0.1015 6 H1 -10.4068 0.1338 -0.1580 H 1 UNK 0.0284 7 H2 -10.9447 -0.6585 1.3035 H 1 UNK 0.0284 8 H3 -10.9180 1.0863 1.2147 H 1 UNK 0.0284 @BOND 1 3 2 1 2 1 2 1 3 2 4 1 4 2 5 1 5 4 6 1 6 4 7 1 7 4 8 1 @MOLECULE FDBF02129 11 10 0 0 0 SMALL GASTEIGER @ATOM 1 F -12.7340 -0.9440 -0.5940 F 1 UNK -0.2093 2 C -12.5210 0.1810 0.1340 C.3 1 UNK 0.2391 3 F1 -12.6980 1.2330 -0.7060 F 1 UNK -0.2093 4 C1 -10.0690 0.1100 -0.4790 C.3 1 UNK -0.0601 5 C2 -11.0910 0.1860 0.6630 C.3 1 UNK 0.0050 6 H -13.1911 0.2336 0.9665 H 1 UNK 0.1017 7 H1 -9.0791 0.1156 -0.0727 H 1 UNK 0.0231 8 H2 -10.1937 0.9531 -1.1260 H 1 UNK 0.0231 9 H3 -10.2214 -0.7916 -1.0346 H 1 UNK 0.0231 10 H4 -10.9280 1.0873 1.2161 H 1 UNK 0.0317 11 H5 -10.9610 -0.6729 1.2877 H 1 UNK 0.0317 @BOND 1 3 2 1 2 1 2 1 3 4 5 1 4 2 5 1 5 2 6 1 6 4 7 1 7 4 8 1 8 4 9 1 9 5 10 1 10 5 11 1 @MOLECULE FDBF02130 11 10 0 0 0 SMALL GASTEIGER @ATOM 1 F -12.7340 -0.9440 -0.5940 F 1 UNK -0.1961 2 C -12.5210 0.1810 0.1340 C.3 1 UNK 0.3389 3 F1 -12.6980 1.2330 -0.7060 F 1 UNK -0.1961 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 0.4535 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 0.0079 9 H -10.4068 0.1320 -0.1579 H 1 UNK 0.0290 10 H1 -10.9452 -0.6576 1.3049 H 1 UNK 0.0290 11 H2 -10.9174 1.0871 1.2132 H 1 UNK 0.0290 @BOND 1 3 2 1 2 1 2 1 3 2 8 1 4 2 5 1 5 7 5 1 6 5 4 1 7 5 6 1 8 8 9 1 9 8 10 1 10 8 11 1 @MOLECULE FDBF02131 10 9 0 0 0 SMALL GASTEIGER @ATOM 1 S -7.4440 -0.0370 -1.3480 S.3 1 UNK -0.0117 2 O -7.5640 -1.4110 -1.9310 O.3 1 UNK -0.3289 3 C -8.6260 0.0870 0.0150 C.3 1 UNK 0.0167 4 C1 -10.0690 0.1100 -0.4790 C.3 1 UNK -0.0541 5 H -6.9391 -1.5057 -2.6668 H 1 UNK 0.2273 6 H1 -8.4328 0.9881 0.5587 H 1 UNK 0.0396 7 H2 -8.5038 -0.7748 0.6373 H 1 UNK 0.0396 8 H3 -10.2180 0.9646 -1.1053 H 1 UNK 0.0238 9 H4 -10.7321 0.1621 0.3591 H 1 UNK 0.0238 10 H5 -10.2691 -0.7806 -1.0373 H 1 UNK 0.0238 @BOND 1 2 1 1 2 1 3 1 3 4 3 1 4 2 5 1 5 3 6 1 6 3 7 1 7 4 8 1 8 4 9 1 9 4 10 1 @MOLECULE FDBF02132 13 12 0 0 0 SMALL GASTEIGER @ATOM 1 S -7.4440 -0.0370 -1.3480 S.3 1 UNK -0.0114 2 O -7.5640 -1.4110 -1.9310 O.3 1 UNK -0.3289 3 C -8.6260 0.0870 0.0150 C.3 1 UNK 0.0193 4 C1 -10.0690 0.1100 -0.4790 C.3 1 UNK -0.0448 5 C2 -11.0910 0.1860 0.6630 C.3 1 UNK -0.0645 6 H -6.9391 -1.5057 -2.6668 H 1 UNK 0.2273 7 H1 -8.4328 0.9881 0.5587 H 1 UNK 0.0398 8 H2 -8.5038 -0.7748 0.6373 H 1 UNK 0.0398 9 H3 -10.2514 -0.7818 -1.0414 H 1 UNK 0.0271 10 H4 -10.1895 0.9896 -1.0762 H 1 UNK 0.0271 11 H5 -10.9984 -0.6813 1.2828 H 1 UNK 0.0230 12 H6 -12.0792 0.2289 0.2550 H 1 UNK 0.0230 13 H7 -10.9080 1.0633 1.2476 H 1 UNK 0.0230 @BOND 1 2 1 1 2 1 3 1 3 4 3 1 4 4 5 1 5 2 6 1 6 3 7 1 7 3 8 1 8 4 9 1 9 4 10 1 10 5 11 1 11 5 12 1 12 5 13 1 @MOLECULE FDBF02133 14 13 0 0 0 SMALL GASTEIGER @ATOM 1 F -12.7340 -0.9440 -0.5940 F 1 UNK -0.2093 2 C -12.5210 0.1810 0.1340 C.3 1 UNK 0.2393 3 F1 -12.6980 1.2330 -0.7060 F 1 UNK -0.2093 4 C1 -10.0690 0.1100 -0.4790 C.3 1 UNK -0.0508 5 C2 -8.6260 0.0870 0.0150 C.3 1 UNK -0.0651 6 C3 -11.0910 0.1860 0.6630 C.3 1 UNK 0.0076 7 H -13.1911 0.2336 0.9665 H 1 UNK 0.1018 8 H1 -10.2514 -0.7818 -1.0414 H 1 UNK 0.0264 9 H2 -10.1895 0.9896 -1.0762 H 1 UNK 0.0264 10 H3 -8.4693 -0.7828 0.6181 H 1 UNK 0.0230 11 H4 -8.4343 0.9640 0.5973 H 1 UNK 0.0230 12 H5 -7.9622 0.0637 -0.8239 H 1 UNK 0.0230 13 H6 -10.9280 1.0873 1.2161 H 1 UNK 0.0319 14 H7 -10.9610 -0.6729 1.2877 H 1 UNK 0.0319 @BOND 1 3 2 1 2 1 2 1 3 4 5 1 4 4 6 1 5 2 6 1 6 2 7 1 7 4 8 1 8 4 9 1 9 5 10 1 10 5 11 1 11 5 12 1 12 6 13 1 13 6 14 1 @MOLECULE FDBF02134 14 13 0 0 0 SMALL GASTEIGER @ATOM 1 F -12.7340 -0.9440 -0.5940 F 1 UNK -0.1958 2 C -12.5210 0.1810 0.1340 C.3 1 UNK 0.3413 3 F1 -12.6980 1.2330 -0.7060 F 1 UNK -0.1958 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 0.4538 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 -0.0595 9 C3 -11.0910 0.1860 0.6630 C.3 1 UNK 0.0169 10 H -9.0791 0.1156 -0.0727 H 1 UNK 0.0232 11 H1 -10.1937 0.9531 -1.1260 H 1 UNK 0.0232 12 H2 -10.2214 -0.7916 -1.0346 H 1 UNK 0.0232 13 H3 -10.9280 1.0873 1.2161 H 1 UNK 0.0323 14 H4 -10.9610 -0.6729 1.2877 H 1 UNK 0.0323 @BOND 1 3 2 1 2 1 2 1 3 8 9 1 4 2 9 1 5 2 5 1 6 7 5 1 7 5 4 1 8 5 6 1 9 8 10 1 10 8 11 1 11 8 12 1 12 9 13 1 13 9 14 1 @MOLECULE FDBF02135 14 13 0 0 0 SMALL GASTEIGER @ATOM 1 C -5.9620 -0.0290 -0.2930 C.3 1 UNK 0.0054 2 S -7.4440 -0.0370 -1.3480 S.3 1 UNK -0.0881 3 O -7.5640 -1.4110 -1.9310 O.3 1 UNK -0.3404 4 C1 -4.6780 -0.1240 -1.1100 C.3 1 UNK -0.0549 5 C2 -8.6260 0.0870 0.0150 C.3 1 UNK -0.0032 6 H -6.0090 -0.8637 0.3748 H 1 UNK 0.0387 7 H1 -5.9440 0.8962 0.2441 H 1 UNK 0.0387 8 H2 -6.9391 -1.5057 -2.6668 H 1 UNK 0.2262 9 H3 -4.6712 -1.0429 -1.6581 H 1 UNK 0.0238 10 H4 -3.8341 -0.0944 -0.4528 H 1 UNK 0.0238 11 H5 -4.6277 0.6987 -1.7923 H 1 UNK 0.0238 12 H6 -9.6217 0.1004 -0.3765 H 1 UNK 0.0354 13 H7 -8.4458 0.9885 0.5624 H 1 UNK 0.0354 14 H8 -8.5098 -0.7546 0.6655 H 1 UNK 0.0354 @BOND 1 3 2 1 2 2 1 1 3 2 5 1 4 4 1 1 5 1 6 1 6 1 7 1 7 3 8 1 8 4 9 1 9 4 10 1 10 4 11 1 11 5 12 1 12 5 13 1 13 5 14 1 @MOLECULE FDBF02136 17 16 0 0 0 SMALL GASTEIGER @ATOM 1 C -8.6260 0.0870 0.0150 C.3 1 UNK -0.0651 2 F -12.7340 -0.9440 -0.5940 F 1 UNK -0.1958 3 C1 -12.5210 0.1810 0.1340 C.3 1 UNK 0.3416 4 F1 -12.6980 1.2330 -0.7060 F 1 UNK -0.1958 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 0.4538 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 -0.0502 10 C4 -11.0910 0.1860 0.6630 C.3 1 UNK 0.0195 11 H -7.9629 0.0338 -0.8231 H 1 UNK 0.0230 12 H1 -8.4773 -0.7670 0.6422 H 1 UNK 0.0230 13 H2 -8.4256 0.9781 0.5724 H 1 UNK 0.0230 14 H3 -10.2514 -0.7818 -1.0414 H 1 UNK 0.0264 15 H4 -10.1895 0.9896 -1.0762 H 1 UNK 0.0264 16 H5 -10.9280 1.0873 1.2161 H 1 UNK 0.0326 17 H6 -10.9610 -0.6729 1.2877 H 1 UNK 0.0326 @BOND 1 4 3 1 2 2 3 1 3 9 1 1 4 9 10 1 5 3 10 1 6 3 6 1 7 8 6 1 8 6 5 1 9 6 7 1 10 1 11 1 11 1 12 1 12 1 13 1 13 9 14 1 14 9 15 1 15 10 16 1 16 10 17 1 @MOLECULE FDBF02137 16 15 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.1190 -0.1040 -1.0620 C.3 1 UNK -0.0653 2 S -7.4440 -0.0370 -1.3480 S.3 1 UNK -0.0114 3 O -7.5640 -1.4110 -1.9310 O.3 1 UNK -0.3289 4 C1 -5.9620 -0.0290 -0.2930 C.3 1 UNK 0.0196 5 C2 -3.4140 -0.0880 -0.2430 C.3 1 UNK -0.0551 6 C3 -4.6780 -0.1240 -1.1100 C.3 1 UNK -0.0422 7 H -1.2783 -0.0774 -0.4006 H 1 UNK 0.0230 8 H1 -2.0935 0.7503 -1.7057 H 1 UNK 0.0230 9 H2 -2.0809 -0.9961 -1.6516 H 1 UNK 0.0230 10 H3 -8.3470 -1.4527 -2.5020 H 1 UNK 0.2273 11 H4 -6.0090 -0.8637 0.3748 H 1 UNK 0.0398 12 H5 -5.9440 0.8962 0.2441 H 1 UNK 0.0398 13 H6 -3.4193 -0.9422 0.4014 H 1 UNK 0.0263 14 H7 -3.4314 0.8302 0.3061 H 1 UNK 0.0263 15 H8 -4.6467 0.6988 -1.7933 H 1 UNK 0.0274 16 H9 -4.6908 -1.0649 -1.6193 H 1 UNK 0.0274 @BOND 1 3 2 1 2 2 4 1 3 6 4 1 4 6 5 1 5 1 5 1 6 1 7 1 7 1 8 1 8 1 9 1 9 3 10 1 10 4 11 1 11 4 12 1 12 5 13 1 13 5 14 1 14 6 15 1 15 6 16 1 @MOLECULE FDBF02138 17 16 0 0 0 SMALL GASTEIGER @ATOM 1 S -7.4440 -0.0370 -1.3480 S.3 1 UNK -0.0878 2 O -7.5640 -1.4110 -1.9310 O.3 1 UNK -0.3404 3 C -5.9620 -0.0290 -0.2930 C.3 1 UNK 0.0080 4 C1 -8.6260 0.0870 0.0150 C.3 1 UNK -0.0032 5 C2 -3.4140 -0.0880 -0.2430 C.3 1 UNK -0.0645 6 C3 -4.6780 -0.1240 -1.1100 C.3 1 UNK -0.0456 7 H -6.9391 -1.5057 -2.6668 H 1 UNK 0.2262 8 H1 -6.0090 -0.8637 0.3748 H 1 UNK 0.0389 9 H2 -5.9440 0.8962 0.2441 H 1 UNK 0.0389 10 H3 -9.6217 0.1004 -0.3765 H 1 UNK 0.0354 11 H4 -8.4458 0.9885 0.5624 H 1 UNK 0.0354 12 H5 -8.5098 -0.7546 0.6655 H 1 UNK 0.0354 13 H6 -2.5495 -0.1579 -0.8697 H 1 UNK 0.0230 14 H7 -3.4267 -0.9113 0.4404 H 1 UNK 0.0230 15 H8 -3.3837 0.8303 0.3054 H 1 UNK 0.0230 16 H9 -4.6467 0.6988 -1.7933 H 1 UNK 0.0271 17 H10 -4.6908 -1.0649 -1.6193 H 1 UNK 0.0271 @BOND 1 2 1 1 2 1 3 1 3 1 4 1 4 6 3 1 5 6 5 1 6 2 7 1 7 3 8 1 8 3 9 1 9 4 10 1 10 4 11 1 11 4 12 1 12 5 13 1 13 5 14 1 14 5 15 1 15 6 16 1 16 6 17 1 @MOLECULE FDBF02139 17 16 0 0 0 SMALL GASTEIGER @ATOM 1 S -7.4440 -0.0370 -1.3480 S.3 1 UNK -0.0852 2 O -7.5640 -1.4110 -1.9310 O.3 1 UNK -0.3402 3 C -5.9620 -0.0290 -0.2930 C.3 1 UNK 0.0057 4 C1 -8.6260 0.0870 0.0150 C.3 1 UNK 0.0057 5 C2 -4.6780 -0.1240 -1.1100 C.3 1 UNK -0.0549 6 C3 -10.0690 0.1100 -0.4790 C.3 1 UNK -0.0549 7 H -6.9391 -1.5057 -2.6668 H 1 UNK 0.2262 8 H1 -6.0090 -0.8637 0.3748 H 1 UNK 0.0387 9 H2 -5.9440 0.8962 0.2441 H 1 UNK 0.0387 10 H3 -8.4328 0.9881 0.5587 H 1 UNK 0.0387 11 H4 -8.5038 -0.7748 0.6373 H 1 UNK 0.0387 12 H5 -4.6712 -1.0429 -1.6581 H 1 UNK 0.0238 13 H6 -3.8341 -0.0944 -0.4528 H 1 UNK 0.0238 14 H7 -4.6277 0.6987 -1.7923 H 1 UNK 0.0238 15 H8 -10.2180 0.9646 -1.1053 H 1 UNK 0.0238 16 H9 -10.7321 0.1621 0.3591 H 1 UNK 0.0238 17 H10 -10.2691 -0.7806 -1.0373 H 1 UNK 0.0238 @BOND 1 2 1 1 2 1 3 1 3 1 4 1 4 5 3 1 5 6 4 1 6 2 7 1 7 3 8 1 8 3 9 1 9 4 10 1 10 4 11 1 11 5 12 1 12 5 13 1 13 5 14 1 14 6 15 1 15 6 16 1 16 6 17 1 @MOLECULE FDBF02140 20 19 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.1190 -0.1040 -1.0620 C.3 1 UNK -0.0653 2 C1 -5.9620 -0.0290 -0.2930 C.3 1 UNK 0.0083 3 S -7.4440 -0.0370 -1.3480 S.3 1 UNK -0.0878 4 O -7.5640 -1.4110 -1.9310 O.3 1 UNK -0.3404 5 C2 -8.6260 0.0870 0.0150 C.3 1 UNK -0.0032 6 C3 -3.4140 -0.0880 -0.2430 C.3 1 UNK -0.0551 7 C4 -4.6780 -0.1240 -1.1100 C.3 1 UNK -0.0430 8 H -1.2783 -0.0774 -0.4006 H 1 UNK 0.0230 9 H1 -2.0935 0.7503 -1.7057 H 1 UNK 0.0230 10 H2 -2.0809 -0.9961 -1.6516 H 1 UNK 0.0230 11 H3 -6.0090 -0.8637 0.3748 H 1 UNK 0.0390 12 H4 -5.9440 0.8962 0.2441 H 1 UNK 0.0390 13 H5 -6.9391 -1.5057 -2.6668 H 1 UNK 0.2262 14 H6 -9.6217 0.1004 -0.3765 H 1 UNK 0.0354 15 H7 -8.4458 0.9885 0.5624 H 1 UNK 0.0354 16 H8 -8.5098 -0.7546 0.6655 H 1 UNK 0.0354 17 H9 -3.4193 -0.9422 0.4014 H 1 UNK 0.0263 18 H10 -3.4314 0.8302 0.3061 H 1 UNK 0.0263 19 H11 -4.6467 0.6988 -1.7933 H 1 UNK 0.0273 20 H12 -4.6908 -1.0649 -1.6193 H 1 UNK 0.0273 @BOND 1 4 3 1 2 3 2 1 3 3 5 1 4 7 2 1 5 7 6 1 6 1 6 1 7 1 8 1 8 1 9 1 9 1 10 1 10 2 11 1 11 2 12 1 12 4 13 1 13 5 14 1 14 5 15 1 15 5 16 1 16 6 17 1 17 6 18 1 18 7 19 1 19 7 20 1 @MOLECULE FDBF02141 20 19 0 0 0 SMALL GASTEIGER @ATOM 1 C -5.9620 -0.0290 -0.2930 C.3 1 UNK 0.0083 2 S -7.4440 -0.0370 -1.3480 S.3 1 UNK -0.0849 3 O -7.5640 -1.4110 -1.9310 O.3 1 UNK -0.3402 4 C1 -8.6260 0.0870 0.0150 C.3 1 UNK 0.0057 5 C2 -3.4140 -0.0880 -0.2430 C.3 1 UNK -0.0645 6 C3 -4.6780 -0.1240 -1.1100 C.3 1 UNK -0.0456 7 C4 -10.0690 0.1100 -0.4790 C.3 1 UNK -0.0549 8 H -6.0090 -0.8637 0.3748 H 1 UNK 0.0390 9 H1 -5.9440 0.8962 0.2441 H 1 UNK 0.0390 10 H2 -6.9391 -1.5057 -2.6668 H 1 UNK 0.2262 11 H3 -8.4328 0.9881 0.5587 H 1 UNK 0.0387 12 H4 -8.5038 -0.7748 0.6373 H 1 UNK 0.0387 13 H5 -2.5495 -0.1579 -0.8697 H 1 UNK 0.0230 14 H6 -3.4267 -0.9113 0.4404 H 1 UNK 0.0230 15 H7 -3.3837 0.8303 0.3054 H 1 UNK 0.0230 16 H8 -4.6467 0.6988 -1.7933 H 1 UNK 0.0271 17 H9 -4.6908 -1.0649 -1.6193 H 1 UNK 0.0271 18 H10 -10.2180 0.9646 -1.1053 H 1 UNK 0.0238 19 H11 -10.7321 0.1621 0.3591 H 1 UNK 0.0238 20 H12 -10.2691 -0.7806 -1.0373 H 1 UNK 0.0238 @BOND 1 3 2 1 2 2 1 1 3 2 4 1 4 6 1 1 5 6 5 1 6 7 4 1 7 1 8 1 8 1 9 1 9 3 10 1 10 4 11 1 11 4 12 1 12 5 13 1 13 5 14 1 14 5 15 1 15 6 16 1 16 6 17 1 17 7 18 1 18 7 19 1 19 7 20 1 @MOLECULE FDBF02142 21 21 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.0150 0.6390 0.3730 C.3 1 UNK -0.0215 2 C1 -0.0060 -0.8610 0.1070 C.ar 1 UNK -0.0448 3 C2 -0.6020 -1.3230 -1.0480 C.ar 1 UNK -0.0583 4 C3 -0.6220 -2.6970 -1.2910 C.ar 1 UNK -0.0615 5 C4 -0.0460 -3.5760 -0.3750 C.ar 1 UNK -0.0617 6 C5 0.5500 -3.0820 0.7860 C.ar 1 UNK -0.0615 7 C6 0.5700 -1.7090 1.0290 C.ar 1 UNK -0.0583 8 C7 1.2700 1.3050 -0.2110 C.3 1 UNK -0.0587 9 C8 -1.2540 1.3180 -0.1640 C.3 1 UNK -0.0587 10 H 0.0419 0.7670 1.4350 H 1 UNK 0.0343 11 H1 -1.0255 -0.6644 -1.7203 H 1 UNK 0.0620 12 H2 -1.0634 -3.0626 -2.1492 H 1 UNK 0.0618 13 H3 -0.0604 -4.5920 -0.5555 H 1 UNK 0.0618 14 H4 0.9758 -3.7325 1.4646 H 1 UNK 0.0618 15 H5 1.0086 -1.3339 1.8846 H 1 UNK 0.0620 16 H6 1.2709 1.1929 -1.2751 H 1 UNK 0.0235 17 H7 2.1431 0.8404 0.1973 H 1 UNK 0.0235 18 H8 1.2702 2.3456 0.0380 H 1 UNK 0.0235 19 H9 -1.2989 1.2006 -1.2266 H 1 UNK 0.0235 20 H10 -1.2312 2.3598 0.0791 H 1 UNK 0.0235 21 H11 -2.1158 0.8666 0.2814 H 1 UNK 0.0235 @BOND 1 4 3 ar 2 4 5 ar 3 3 2 ar 4 5 6 ar 5 8 1 1 6 9 1 1 7 2 1 1 8 2 7 ar 9 6 7 ar 10 1 10 1 11 3 11 1 12 4 12 1 13 5 13 1 14 6 14 1 15 7 15 1 16 8 16 1 17 8 17 1 18 8 18 1 19 9 19 1 20 9 20 1 21 9 21 1 @MOLECULE FDBF02143 25 25 0 0 0 SMALL GASTEIGER @ATOM 1 N 0.3890 -2.5110 0.9330 N.4 1 UNK 0.2331 2 C 0.2760 -1.1190 1.3890 C.3 1 UNK -0.0318 3 C1 1.1390 -0.1870 0.5360 C.3 1 UNK -0.0074 4 C2 2.6050 -0.6340 0.5330 C.3 1 UNK -0.0082 5 C3 2.6950 -2.1100 0.1330 C.3 1 UNK -0.0074 6 C4 1.7800 -2.9790 0.9980 C.3 1 UNK -0.0318 7 C5 3.4420 0.2390 -0.3980 C.3 1 UNK 0.0474 8 O 2.9000 -0.0050 -1.7140 O.3 1 UNK -0.3947 9 C6 -0.4810 -3.3810 1.7240 C.3 1 UNK -0.0431 10 H 0.0896 -2.5481 -0.0414 H 1 UNK 0.2030 11 H1 -0.7461 -0.8103 1.3187 H 1 UNK 0.0814 12 H2 0.6169 -1.0649 2.4018 H 1 UNK 0.0814 13 H3 0.7706 -0.1929 -0.4686 H 1 UNK 0.0320 14 H4 1.0866 0.7973 0.9523 H 1 UNK 0.0320 15 H5 3.0018 -0.5206 1.5202 H 1 UNK 0.0326 16 H6 3.7052 -2.4421 0.2521 H 1 UNK 0.0320 17 H7 2.3828 -2.2026 -0.8862 H 1 UNK 0.0320 18 H8 2.1157 -2.9370 2.0131 H 1 UNK 0.0814 19 H9 1.8181 -3.9831 0.6302 H 1 UNK 0.0814 20 H10 3.3451 1.2718 -0.1354 H 1 UNK 0.0560 21 H11 4.4853 0.0084 -0.3404 H 1 UNK 0.0560 22 H12 1.9557 0.2165 -1.7209 H 1 UNK 0.2094 23 H13 -0.1776 -3.3515 2.7497 H 1 UNK 0.0777 24 H14 -0.4087 -4.3844 1.3594 H 1 UNK 0.0777 25 H15 -1.4931 -3.0436 1.6415 H 1 UNK 0.0777 @BOND 1 8 7 1 2 7 4 1 3 5 4 1 4 5 6 1 5 4 3 1 6 3 2 1 7 1 6 1 8 1 2 1 9 1 9 1 10 1 10 1 11 2 11 1 12 2 12 1 13 3 13 1 14 3 14 1 15 4 15 1 16 5 16 1 17 5 17 1 18 6 18 1 19 6 19 1 20 7 20 1 21 7 21 1 22 8 22 1 23 9 23 1 24 9 24 1 25 9 25 1 @MOLECULE FDBF02144 32 33 0 0 0 SMALL GASTEIGER @ATOM 1 N 0.3890 -2.5110 0.9330 N.4 1 UNK 0.2270 2 C 0.2760 -1.1190 1.3890 C.3 1 UNK -0.0333 3 C1 1.1390 -0.1870 0.5360 C.3 1 UNK -0.0069 4 C2 2.6050 -0.6340 0.5330 C.3 1 UNK -0.0012 5 C3 2.6950 -2.1100 0.1330 C.3 1 UNK -0.0069 6 C4 1.7800 -2.9790 0.9980 C.3 1 UNK -0.0333 7 C5 3.4420 0.2390 -0.3980 C.3 1 UNK 0.0833 8 O 2.9000 -0.0050 -1.7140 O.3 1 UNK -0.3869 9 C6 3.3400 1.7550 -0.1530 C.ar 1 UNK -0.0189 10 C7 3.3940 2.6400 -1.2290 C.ar 1 UNK -0.0561 11 C8 3.3030 4.0140 -1.0070 C.ar 1 UNK -0.0614 12 C9 3.1570 4.5030 0.2920 C.ar 1 UNK -0.0617 13 C10 3.1030 3.6170 1.3680 C.ar 1 UNK -0.0614 14 C11 3.1950 2.2430 1.1460 C.ar 1 UNK -0.0561 15 H -0.1899 -3.1041 1.5276 H 1 UNK 0.2013 16 H1 0.0762 -2.5601 -0.0366 H 1 UNK 0.2013 17 H2 -0.7461 -0.8103 1.3187 H 1 UNK 0.0814 18 H3 0.6169 -1.0649 2.4018 H 1 UNK 0.0814 19 H4 0.7706 -0.1929 -0.4686 H 1 UNK 0.0320 20 H5 1.0866 0.7973 0.9523 H 1 UNK 0.0320 21 H6 3.0018 -0.5206 1.5202 H 1 UNK 0.0333 22 H7 3.7052 -2.4421 0.2521 H 1 UNK 0.0320 23 H8 2.3828 -2.2026 -0.8862 H 1 UNK 0.0320 24 H9 2.1157 -2.9370 2.0131 H 1 UNK 0.0814 25 H10 1.8181 -3.9831 0.6302 H 1 UNK 0.0814 26 H11 4.4709 -0.0147 -0.2502 H 1 UNK 0.0646 27 H12 1.9671 0.2599 -1.7337 H 1 UNK 0.2102 28 H13 3.5013 2.2785 -2.1896 H 1 UNK 0.0621 29 H14 3.3436 4.6691 -1.8034 H 1 UNK 0.0618 30 H15 3.0890 5.5196 0.4564 H 1 UNK 0.0618 31 H16 2.9949 3.9782 2.3287 H 1 UNK 0.0618 32 H17 3.1558 1.5877 1.9423 H 1 UNK 0.0621 @BOND 1 8 7 1 2 10 11 ar 3 10 9 ar 4 11 12 ar 5 7 9 1 6 7 4 1 7 9 14 ar 8 5 4 1 9 5 6 1 10 12 13 ar 11 4 3 1 12 3 2 1 13 1 6 1 14 1 2 1 15 14 13 ar 16 1 15 1 17 1 16 1 18 2 17 1 19 2 18 1 20 3 19 1 21 3 20 1 22 4 21 1 23 5 22 1 24 5 23 1 25 6 24 1 26 6 25 1 27 7 26 1 28 8 27 1 29 10 28 1 30 11 29 1 31 12 30 1 32 13 31 1 33 14 32 1 @MOLECULE FDBF02145 32 33 0 0 0 SMALL GASTEIGER @ATOM 1 N 0.3890 -2.5110 0.9330 N.4 1 UNK 0.2270 2 C 0.2760 -1.1190 1.3890 C.3 1 UNK -0.0333 3 C1 1.1390 -0.1870 0.5360 C.3 1 UNK -0.0069 4 C2 2.6050 -0.6340 0.5330 C.3 1 UNK -0.0012 5 C3 2.6950 -2.1100 0.1330 C.3 1 UNK -0.0069 6 C4 1.7800 -2.9790 0.9980 C.3 1 UNK -0.0333 7 C5 3.4420 0.2390 -0.3980 C.3 1 UNK 0.0833 8 O 2.9000 -0.0050 -1.7140 O.3 1 UNK -0.3869 9 C6 4.9100 -0.2200 -0.3510 C.ar 1 UNK -0.0189 10 C7 5.4880 -0.8240 -1.4680 C.ar 1 UNK -0.0561 11 C8 6.8190 -1.2400 -1.4260 C.ar 1 UNK -0.0614 12 C9 7.5720 -1.0520 -0.2660 C.ar 1 UNK -0.0617 13 C10 6.9940 -0.4490 0.8510 C.ar 1 UNK -0.0614 14 C11 5.6630 -0.0330 0.8080 C.ar 1 UNK -0.0561 15 H -0.1899 -3.1041 1.5276 H 1 UNK 0.2013 16 H1 0.0762 -2.5601 -0.0366 H 1 UNK 0.2013 17 H2 -0.7461 -0.8103 1.3187 H 1 UNK 0.0814 18 H3 0.6169 -1.0649 2.4018 H 1 UNK 0.0814 19 H4 0.7706 -0.1929 -0.4686 H 1 UNK 0.0320 20 H5 1.0866 0.7973 0.9523 H 1 UNK 0.0320 21 H6 3.0018 -0.5206 1.5202 H 1 UNK 0.0333 22 H7 3.7052 -2.4421 0.2521 H 1 UNK 0.0320 23 H8 2.3828 -2.2026 -0.8862 H 1 UNK 0.0320 24 H9 2.1157 -2.9370 2.0131 H 1 UNK 0.0814 25 H10 1.8181 -3.9831 0.6302 H 1 UNK 0.0814 26 H11 3.4119 1.2740 -0.1283 H 1 UNK 0.0646 27 H12 2.9487 -0.9531 -1.9130 H 1 UNK 0.2102 28 H13 4.9308 -0.9631 -2.3255 H 1 UNK 0.0621 29 H14 7.2466 -1.6865 -2.2523 H 1 UNK 0.0618 30 H15 8.5567 -1.3592 -0.2347 H 1 UNK 0.0618 31 H16 7.5506 -0.3106 1.7089 H 1 UNK 0.0618 32 H17 5.2353 0.4134 1.6343 H 1 UNK 0.0621 @BOND 1 8 7 1 2 10 11 ar 3 10 9 ar 4 11 12 ar 5 7 9 1 6 7 4 1 7 9 14 ar 8 12 13 ar 9 5 4 1 10 5 6 1 11 4 3 1 12 3 2 1 13 14 13 ar 14 1 6 1 15 1 2 1 16 1 15 1 17 1 16 1 18 2 17 1 19 2 18 1 20 3 19 1 21 3 20 1 22 4 21 1 23 5 22 1 24 5 23 1 25 6 24 1 26 6 25 1 27 7 26 1 28 8 27 1 29 10 28 1 30 11 29 1 31 12 30 1 32 13 31 1 33 14 32 1 @MOLECULE FDBF02146 23 23 0 0 0 SMALL GASTEIGER @ATOM 1 C -4.1740 -2.0290 -0.4800 C.ar 1 UNK -0.0617 2 C1 -5.3160 -1.7880 0.2840 C.ar 1 UNK -0.0615 3 C2 -5.8230 -0.4930 0.3910 C.ar 1 UNK -0.0577 4 C3 -5.1870 0.5610 -0.2650 C.ar 1 UNK -0.0363 5 C4 -4.0450 0.3200 -1.0290 C.ar 1 UNK -0.0577 6 C5 -3.5390 -0.9750 -1.1370 C.ar 1 UNK -0.0615 7 C6 -5.7280 1.9460 -0.1500 C.3 1 UNK 0.0294 8 C7 -6.1390 2.4830 -1.5590 C.3 1 UNK -0.0506 9 C8 -6.9970 2.0900 0.7560 C.3 1 UNK -0.0506 10 O -4.7710 4.2140 0.1120 O.co2 1 UNK -0.5489 11 C9 -4.6750 2.9100 0.4800 C.2 1 UNK 0.0517 12 O1 -3.8290 2.5330 1.2840 O.co2 1 UNK -0.5489 13 H -3.7989 -2.9872 -0.5591 H 1 UNK 0.0618 14 H1 -5.7857 -2.5678 0.7700 H 1 UNK 0.0618 15 H2 -6.6684 -0.3147 0.9553 H 1 UNK 0.0621 16 H3 -3.5747 1.1000 -1.5142 H 1 UNK 0.0621 17 H4 -2.6947 -1.1536 -1.7030 H 1 UNK 0.0618 18 H5 -5.3055 2.4091 -2.2259 H 1 UNK 0.0242 19 H6 -6.4403 3.5064 -1.4767 H 1 UNK 0.0242 20 H7 -6.9526 1.9011 -1.9391 H 1 UNK 0.0242 21 H8 -7.7734 1.4534 0.3861 H 1 UNK 0.0242 22 H9 -7.3319 3.1061 0.7419 H 1 UNK 0.0242 23 H10 -6.7528 1.8088 1.7591 H 1 UNK 0.0242 @BOND 1 8 7 1 2 6 5 ar 3 6 1 ar 4 5 4 ar 5 1 2 ar 6 4 7 1 7 4 3 ar 8 7 11 1 9 7 9 1 10 10 11 ar 11 2 3 ar 12 11 12 ar 13 1 13 1 14 2 14 1 15 3 15 1 16 5 16 1 17 6 17 1 18 8 18 1 19 8 19 1 20 8 20 1 21 9 21 1 22 9 22 1 23 9 23 1 @MOLECULE FDBF02147 35 36 0 0 0 SMALL GASTEIGER @ATOM 1 N 0.3890 -2.5110 0.9330 N.4 1 UNK 0.2331 2 C 0.2760 -1.1190 1.3890 C.3 1 UNK -0.0318 3 C1 1.1390 -0.1870 0.5360 C.3 1 UNK -0.0069 4 C2 2.6050 -0.6340 0.5330 C.3 1 UNK -0.0012 5 C3 2.6950 -2.1100 0.1330 C.3 1 UNK -0.0069 6 C4 1.7800 -2.9790 0.9980 C.3 1 UNK -0.0318 7 C5 3.4420 0.2390 -0.3980 C.3 1 UNK 0.0833 8 O 2.9000 -0.0050 -1.7140 O.3 1 UNK -0.3869 9 C6 -0.4810 -3.3810 1.7240 C.3 1 UNK -0.0431 10 C7 3.3400 1.7550 -0.1530 C.ar 1 UNK -0.0189 11 C8 3.3940 2.6400 -1.2290 C.ar 1 UNK -0.0561 12 C9 3.3030 4.0140 -1.0070 C.ar 1 UNK -0.0614 13 C10 3.1570 4.5030 0.2920 C.ar 1 UNK -0.0617 14 C11 3.1030 3.6170 1.3680 C.ar 1 UNK -0.0614 15 C12 3.1950 2.2430 1.1460 C.ar 1 UNK -0.0561 16 H 0.0896 -2.5481 -0.0414 H 1 UNK 0.2030 17 H1 -0.7461 -0.8103 1.3187 H 1 UNK 0.0814 18 H2 0.6169 -1.0649 2.4018 H 1 UNK 0.0814 19 H3 0.7706 -0.1929 -0.4686 H 1 UNK 0.0320 20 H4 1.0866 0.7973 0.9523 H 1 UNK 0.0320 21 H5 3.0018 -0.5206 1.5202 H 1 UNK 0.0333 22 H6 3.7052 -2.4421 0.2521 H 1 UNK 0.0320 23 H7 2.3828 -2.2026 -0.8862 H 1 UNK 0.0320 24 H8 2.1157 -2.9370 2.0131 H 1 UNK 0.0814 25 H9 1.8181 -3.9831 0.6302 H 1 UNK 0.0814 26 H10 4.4709 -0.0147 -0.2502 H 1 UNK 0.0646 27 H11 1.9671 0.2599 -1.7337 H 1 UNK 0.2102 28 H12 -0.1776 -3.3515 2.7497 H 1 UNK 0.0777 29 H13 -0.4087 -4.3844 1.3594 H 1 UNK 0.0777 30 H14 -1.4931 -3.0436 1.6415 H 1 UNK 0.0777 31 H15 3.5013 2.2785 -2.1896 H 1 UNK 0.0621 32 H16 3.3436 4.6691 -1.8034 H 1 UNK 0.0618 33 H17 3.0890 5.5196 0.4564 H 1 UNK 0.0618 34 H18 2.9949 3.9782 2.3287 H 1 UNK 0.0618 35 H19 3.1558 1.5877 1.9423 H 1 UNK 0.0621 @BOND 1 8 7 1 2 11 12 ar 3 11 10 ar 4 12 13 ar 5 7 10 1 6 7 4 1 7 10 15 ar 8 5 4 1 9 5 6 1 10 13 14 ar 11 4 3 1 12 3 2 1 13 1 6 1 14 1 2 1 15 1 9 1 16 15 14 ar 17 1 16 1 18 2 17 1 19 2 18 1 20 3 19 1 21 3 20 1 22 4 21 1 23 5 22 1 24 5 23 1 25 6 24 1 26 6 25 1 27 7 26 1 28 8 27 1 29 9 28 1 30 9 29 1 31 9 30 1 32 11 31 1 33 12 32 1 34 13 33 1 35 14 34 1 36 15 35 1 @MOLECULE FDBF02148 35 36 0 0 0 SMALL GASTEIGER @ATOM 1 N 0.3890 -2.5110 0.9330 N.4 1 UNK 0.2331 2 C 0.2760 -1.1190 1.3890 C.3 1 UNK -0.0318 3 C1 1.1390 -0.1870 0.5360 C.3 1 UNK -0.0069 4 C2 2.6050 -0.6340 0.5330 C.3 1 UNK -0.0012 5 C3 2.6950 -2.1100 0.1330 C.3 1 UNK -0.0069 6 C4 1.7800 -2.9790 0.9980 C.3 1 UNK -0.0318 7 C5 3.4420 0.2390 -0.3980 C.3 1 UNK 0.0833 8 O 2.9000 -0.0050 -1.7140 O.3 1 UNK -0.3869 9 C6 -0.4810 -3.3810 1.7240 C.3 1 UNK -0.0431 10 C7 4.9100 -0.2200 -0.3510 C.ar 1 UNK -0.0189 11 C8 5.4880 -0.8240 -1.4680 C.ar 1 UNK -0.0561 12 C9 6.8190 -1.2400 -1.4260 C.ar 1 UNK -0.0614 13 C10 7.5720 -1.0520 -0.2660 C.ar 1 UNK -0.0617 14 C11 6.9940 -0.4490 0.8510 C.ar 1 UNK -0.0614 15 C12 5.6630 -0.0330 0.8080 C.ar 1 UNK -0.0561 16 H 0.0896 -2.5481 -0.0414 H 1 UNK 0.2030 17 H1 -0.7461 -0.8103 1.3187 H 1 UNK 0.0814 18 H2 0.6169 -1.0649 2.4018 H 1 UNK 0.0814 19 H3 0.7706 -0.1929 -0.4686 H 1 UNK 0.0320 20 H4 1.0866 0.7973 0.9523 H 1 UNK 0.0320 21 H5 3.0018 -0.5206 1.5202 H 1 UNK 0.0333 22 H6 3.7052 -2.4421 0.2521 H 1 UNK 0.0320 23 H7 2.3828 -2.2026 -0.8862 H 1 UNK 0.0320 24 H8 2.1157 -2.9370 2.0131 H 1 UNK 0.0814 25 H9 1.8181 -3.9831 0.6302 H 1 UNK 0.0814 26 H10 3.4119 1.2740 -0.1283 H 1 UNK 0.0646 27 H11 2.9487 -0.9531 -1.9130 H 1 UNK 0.2102 28 H12 -0.1776 -3.3515 2.7497 H 1 UNK 0.0777 29 H13 -0.4087 -4.3844 1.3594 H 1 UNK 0.0777 30 H14 -1.4931 -3.0436 1.6415 H 1 UNK 0.0777 31 H15 4.9308 -0.9631 -2.3255 H 1 UNK 0.0621 32 H16 7.2466 -1.6865 -2.2523 H 1 UNK 0.0618 33 H17 8.5567 -1.3592 -0.2347 H 1 UNK 0.0618 34 H18 7.5506 -0.3106 1.7089 H 1 UNK 0.0618 35 H19 5.2353 0.4134 1.6343 H 1 UNK 0.0621 @BOND 1 8 7 1 2 11 12 ar 3 11 10 ar 4 12 13 ar 5 7 10 1 6 7 4 1 7 10 15 ar 8 13 14 ar 9 5 4 1 10 5 6 1 11 4 3 1 12 3 2 1 13 15 14 ar 14 1 6 1 15 1 2 1 16 1 9 1 17 1 16 1 18 2 17 1 19 2 18 1 20 3 19 1 21 3 20 1 22 4 21 1 23 5 22 1 24 5 23 1 25 6 24 1 26 6 25 1 27 7 26 1 28 8 27 1 29 9 28 1 30 9 29 1 31 9 30 1 32 11 31 1 33 12 32 1 34 13 33 1 35 14 34 1 36 15 35 1 @MOLECULE FDBF02149 27 27 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.6250 -3.4320 -0.5960 C.3 1 UNK 0.0692 2 O -3.7300 -3.8350 -1.9630 O.3 1 UNK -0.3904 3 C1 -4.1740 -2.0290 -0.4800 C.ar 1 UNK -0.0222 4 C2 -5.3160 -1.7880 0.2840 C.ar 1 UNK -0.0561 5 C3 -5.8230 -0.4930 0.3910 C.ar 1 UNK -0.0574 6 C4 -5.1870 0.5610 -0.2650 C.ar 1 UNK -0.0362 7 C5 -4.0450 0.3200 -1.0290 C.ar 1 UNK -0.0574 8 C6 -3.5390 -0.9750 -1.1370 C.ar 1 UNK -0.0561 9 C7 -5.7280 1.9460 -0.1500 C.3 1 UNK 0.0294 10 C8 -6.1390 2.4830 -1.5590 C.3 1 UNK -0.0506 11 C9 -6.9970 2.0900 0.7560 C.3 1 UNK -0.0506 12 O1 -4.7710 4.2140 0.1120 O.co2 1 UNK -0.5489 13 C10 -4.6750 2.9100 0.4800 C.2 1 UNK 0.0517 14 O2 -3.8290 2.5330 1.2840 O.co2 1 UNK -0.5489 15 H -2.5996 -3.4472 -0.2906 H 1 UNK 0.0607 16 H1 -4.1762 -4.1002 0.0322 H 1 UNK 0.0607 17 H2 -3.2264 -3.2214 -2.5206 H 1 UNK 0.2098 18 H3 -5.7857 -2.5678 0.7700 H 1 UNK 0.0621 19 H4 -6.6684 -0.3147 0.9553 H 1 UNK 0.0621 20 H5 -3.5747 1.1000 -1.5142 H 1 UNK 0.0621 21 H6 -2.6947 -1.1536 -1.7030 H 1 UNK 0.0621 22 H7 -5.3055 2.4091 -2.2259 H 1 UNK 0.0242 23 H8 -6.4403 3.5064 -1.4767 H 1 UNK 0.0242 24 H9 -6.9526 1.9011 -1.9391 H 1 UNK 0.0242 25 H10 -7.7734 1.4534 0.3861 H 1 UNK 0.0242 26 H11 -7.3319 3.1061 0.7419 H 1 UNK 0.0242 27 H12 -6.7528 1.8088 1.7591 H 1 UNK 0.0242 @BOND 1 2 1 1 2 10 9 1 3 8 7 ar 4 8 3 ar 5 7 6 ar 6 1 3 1 7 3 4 ar 8 6 9 1 9 6 5 ar 10 9 13 1 11 9 11 1 12 12 13 ar 13 4 5 ar 14 13 14 ar 15 1 15 1 16 1 16 1 17 2 17 1 18 4 18 1 19 5 19 1 20 7 20 1 21 8 21 1 22 10 22 1 23 10 23 1 24 10 24 1 25 11 25 1 26 11 26 1 27 11 27 1 @MOLECULE FDBF02150 28 28 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.9460 -3.2050 1.3230 C.3 1 UNK -0.0245 2 N 0.3890 -2.5110 0.9330 N.4 1 UNK 0.2351 3 C1 0.2760 -1.1190 1.3890 C.3 1 UNK -0.0316 4 C2 1.1390 -0.1870 0.5360 C.3 1 UNK -0.0074 5 C3 2.6050 -0.6340 0.5330 C.3 1 UNK -0.0082 6 C4 2.6950 -2.1100 0.1330 C.3 1 UNK -0.0074 7 C5 1.7800 -2.9790 0.9980 C.3 1 UNK -0.0316 8 C6 3.4420 0.2390 -0.3980 C.3 1 UNK 0.0474 9 O 2.9000 -0.0050 -1.7140 O.3 1 UNK -0.3947 10 C7 -0.4810 -3.3810 1.7240 C.3 1 UNK -0.0348 11 H -2.5583 -3.8517 1.9161 H 1 UNK 0.0281 12 H1 -2.0647 -3.4512 0.2885 H 1 UNK 0.0281 13 H2 -2.2402 -2.1889 1.4838 H 1 UNK 0.0281 14 H3 0.0896 -2.5481 -0.0414 H 1 UNK 0.2033 15 H4 -0.7461 -0.8103 1.3187 H 1 UNK 0.0814 16 H5 0.6169 -1.0649 2.4018 H 1 UNK 0.0814 17 H6 0.7706 -0.1929 -0.4686 H 1 UNK 0.0320 18 H7 1.0866 0.7973 0.9523 H 1 UNK 0.0320 19 H8 3.0018 -0.5206 1.5202 H 1 UNK 0.0326 20 H9 3.7052 -2.4421 0.2521 H 1 UNK 0.0320 21 H10 2.3828 -2.2026 -0.8862 H 1 UNK 0.0320 22 H11 2.1157 -2.9370 2.0131 H 1 UNK 0.0814 23 H12 1.8181 -3.9831 0.6302 H 1 UNK 0.0814 24 H13 3.3451 1.2718 -0.1354 H 1 UNK 0.0560 25 H14 4.4853 0.0084 -0.3404 H 1 UNK 0.0560 26 H15 1.9557 0.2165 -1.7209 H 1 UNK 0.2094 27 H16 -0.3704 -3.1373 2.7600 H 1 UNK 0.0812 28 H17 -0.1991 -4.3975 1.5449 H 1 UNK 0.0812 @BOND 1 9 8 1 2 8 5 1 3 6 5 1 4 6 7 1 5 5 4 1 6 4 3 1 7 2 7 1 8 2 3 1 9 2 10 1 10 1 10 1 11 1 11 1 12 1 12 1 13 1 13 1 14 2 14 1 15 3 15 1 16 3 16 1 17 4 17 1 18 4 18 1 19 5 19 1 20 6 20 1 21 6 21 1 22 7 22 1 23 7 23 1 24 8 24 1 25 8 25 1 26 9 26 1 27 10 27 1 28 10 28 1 @MOLECULE FDBF02151 31 31 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.9460 -3.2050 1.3230 C.3 1 UNK -0.0153 2 C1 -2.1610 -3.5680 -0.1490 C.3 1 UNK -0.0605 3 N 0.3890 -2.5110 0.9330 N.4 1 UNK 0.2352 4 C2 0.2760 -1.1190 1.3890 C.3 1 UNK -0.0316 5 C3 1.1390 -0.1870 0.5360 C.3 1 UNK -0.0074 6 C4 2.6050 -0.6340 0.5330 C.3 1 UNK -0.0082 7 C5 2.6950 -2.1100 0.1330 C.3 1 UNK -0.0074 8 C6 1.7800 -2.9790 0.9980 C.3 1 UNK -0.0316 9 C7 3.4420 0.2390 -0.3980 C.3 1 UNK 0.0474 10 O 2.9000 -0.0050 -1.7140 O.3 1 UNK -0.3947 11 C8 -0.4810 -3.3810 1.7240 C.3 1 UNK -0.0322 12 H -2.5541 -3.8406 1.9323 H 1 UNK 0.0314 13 H1 -2.2164 -2.1793 1.4635 H 1 UNK 0.0314 14 H2 -1.8947 -4.5923 -0.3063 H 1 UNK 0.0232 15 H3 -1.5488 -2.9418 -0.7639 H 1 UNK 0.0232 16 H4 -3.1897 -3.4235 -0.4054 H 1 UNK 0.0232 17 H5 0.0896 -2.5481 -0.0414 H 1 UNK 0.2033 18 H6 -0.7461 -0.8103 1.3187 H 1 UNK 0.0814 19 H7 0.6169 -1.0649 2.4018 H 1 UNK 0.0814 20 H8 0.7706 -0.1929 -0.4686 H 1 UNK 0.0320 21 H9 1.0866 0.7973 0.9523 H 1 UNK 0.0320 22 H10 3.0018 -0.5206 1.5202 H 1 UNK 0.0326 23 H11 3.7052 -2.4421 0.2521 H 1 UNK 0.0320 24 H12 2.3828 -2.2026 -0.8862 H 1 UNK 0.0320 25 H13 2.1157 -2.9370 2.0131 H 1 UNK 0.0814 26 H14 1.8181 -3.9831 0.6302 H 1 UNK 0.0814 27 H15 3.3451 1.2718 -0.1354 H 1 UNK 0.0560 28 H16 4.4853 0.0084 -0.3404 H 1 UNK 0.0560 29 H17 1.9557 0.2165 -1.7209 H 1 UNK 0.2094 30 H18 -0.3704 -3.1373 2.7600 H 1 UNK 0.0814 31 H19 -0.1991 -4.3975 1.5449 H 1 UNK 0.0814 @BOND 1 10 9 1 2 9 6 1 3 2 1 1 4 7 6 1 5 7 8 1 6 6 5 1 7 5 4 1 8 3 8 1 9 3 4 1 10 3 11 1 11 1 11 1 12 1 12 1 13 1 13 1 14 2 14 1 15 2 15 1 16 2 16 1 17 3 17 1 18 4 18 1 19 4 19 1 20 5 20 1 21 5 21 1 22 6 22 1 23 7 23 1 24 7 24 1 25 8 25 1 26 8 26 1 27 9 27 1 28 9 28 1 29 10 29 1 30 11 30 1 31 11 31 1 @MOLECULE FDBF02152 38 39 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.9460 -3.2050 1.3230 C.3 1 UNK -0.0245 2 N 0.3890 -2.5110 0.9330 N.4 1 UNK 0.2351 3 C1 0.2760 -1.1190 1.3890 C.3 1 UNK -0.0316 4 C2 1.1390 -0.1870 0.5360 C.3 1 UNK -0.0068 5 C3 2.6050 -0.6340 0.5330 C.3 1 UNK -0.0012 6 C4 2.6950 -2.1100 0.1330 C.3 1 UNK -0.0068 7 C5 1.7800 -2.9790 0.9980 C.3 1 UNK -0.0316 8 C6 3.4420 0.2390 -0.3980 C.3 1 UNK 0.0833 9 O 2.9000 -0.0050 -1.7140 O.3 1 UNK -0.3869 10 C7 -0.4810 -3.3810 1.7240 C.3 1 UNK -0.0348 11 C8 3.3400 1.7550 -0.1530 C.ar 1 UNK -0.0189 12 C9 3.3940 2.6400 -1.2290 C.ar 1 UNK -0.0561 13 C10 3.3030 4.0140 -1.0070 C.ar 1 UNK -0.0614 14 C11 3.1570 4.5030 0.2920 C.ar 1 UNK -0.0617 15 C12 3.1030 3.6170 1.3680 C.ar 1 UNK -0.0614 16 C13 3.1950 2.2430 1.1460 C.ar 1 UNK -0.0561 17 H -2.5583 -3.8517 1.9161 H 1 UNK 0.0281 18 H1 -2.0647 -3.4512 0.2885 H 1 UNK 0.0281 19 H2 -2.2402 -2.1889 1.4838 H 1 UNK 0.0281 20 H3 0.0896 -2.5481 -0.0414 H 1 UNK 0.2033 21 H4 -0.7461 -0.8103 1.3187 H 1 UNK 0.0814 22 H5 0.6169 -1.0649 2.4018 H 1 UNK 0.0814 23 H6 0.7706 -0.1929 -0.4686 H 1 UNK 0.0320 24 H7 1.0866 0.7973 0.9523 H 1 UNK 0.0320 25 H8 3.0018 -0.5206 1.5202 H 1 UNK 0.0333 26 H9 3.7052 -2.4421 0.2521 H 1 UNK 0.0320 27 H10 2.3828 -2.2026 -0.8862 H 1 UNK 0.0320 28 H11 2.1157 -2.9370 2.0131 H 1 UNK 0.0814 29 H12 1.8181 -3.9831 0.6302 H 1 UNK 0.0814 30 H13 4.4709 -0.0147 -0.2502 H 1 UNK 0.0646 31 H14 1.9671 0.2599 -1.7337 H 1 UNK 0.2102 32 H15 -0.3704 -3.1373 2.7600 H 1 UNK 0.0812 33 H16 -0.1991 -4.3975 1.5449 H 1 UNK 0.0812 34 H17 3.5013 2.2785 -2.1896 H 1 UNK 0.0621 35 H18 3.3436 4.6691 -1.8034 H 1 UNK 0.0618 36 H19 3.0890 5.5196 0.4564 H 1 UNK 0.0618 37 H20 2.9949 3.9782 2.3287 H 1 UNK 0.0618 38 H21 3.1558 1.5877 1.9423 H 1 UNK 0.0621 @BOND 1 9 8 1 2 12 13 ar 3 12 11 ar 4 13 14 ar 5 8 11 1 6 8 5 1 7 11 16 ar 8 6 5 1 9 6 7 1 10 14 15 ar 11 5 4 1 12 4 3 1 13 2 7 1 14 2 3 1 15 2 10 1 16 16 15 ar 17 1 10 1 18 1 17 1 19 1 18 1 20 1 19 1 21 2 20 1 22 3 21 1 23 3 22 1 24 4 23 1 25 4 24 1 26 5 25 1 27 6 26 1 28 6 27 1 29 7 28 1 30 7 29 1 31 8 30 1 32 9 31 1 33 10 32 1 34 10 33 1 35 12 34 1 36 13 35 1 37 14 36 1 38 15 37 1 39 16 38 1 @MOLECULE FDBF02153 30 30 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.1610 -3.5680 -0.1490 C.3 1 UNK -0.0348 2 C1 -3.6250 -3.4320 -0.5960 C.3 1 UNK 0.0774 3 O -3.7300 -3.8350 -1.9630 O.3 1 UNK -0.3875 4 C2 -4.1740 -2.0290 -0.4800 C.ar 1 UNK -0.0194 5 C3 -5.3160 -1.7880 0.2840 C.ar 1 UNK -0.0559 6 C4 -5.8230 -0.4930 0.3910 C.ar 1 UNK -0.0574 7 C5 -5.1870 0.5610 -0.2650 C.ar 1 UNK -0.0362 8 C6 -4.0450 0.3200 -1.0290 C.ar 1 UNK -0.0574 9 C7 -3.5390 -0.9750 -1.1370 C.ar 1 UNK -0.0559 10 C8 -5.7280 1.9460 -0.1500 C.3 1 UNK 0.0294 11 C9 -6.1390 2.4830 -1.5590 C.3 1 UNK -0.0506 12 C10 -6.9970 2.0900 0.7560 C.3 1 UNK -0.0506 13 O1 -4.7710 4.2140 0.1120 O.co2 1 UNK -0.5489 14 C11 -4.6750 2.9100 0.4800 C.2 1 UNK 0.0517 15 O2 -3.8290 2.5330 1.2840 O.co2 1 UNK -0.5489 16 H -1.8471 -4.5848 -0.2603 H 1 UNK 0.0258 17 H1 -2.0730 -3.2779 0.8771 H 1 UNK 0.0258 18 H2 -1.5436 -2.9360 -0.7526 H 1 UNK 0.0258 19 H3 -4.1991 -4.0530 0.0595 H 1 UNK 0.0641 20 H4 -3.1947 -3.2447 -2.5161 H 1 UNK 0.2102 21 H5 -5.7857 -2.5678 0.7700 H 1 UNK 0.0621 22 H6 -6.6684 -0.3147 0.9553 H 1 UNK 0.0621 23 H7 -3.5747 1.1000 -1.5142 H 1 UNK 0.0621 24 H8 -2.6947 -1.1536 -1.7030 H 1 UNK 0.0621 25 H9 -5.3055 2.4091 -2.2259 H 1 UNK 0.0242 26 H10 -6.4403 3.5064 -1.4767 H 1 UNK 0.0242 27 H11 -6.9526 1.9011 -1.9391 H 1 UNK 0.0242 28 H12 -7.7734 1.4534 0.3861 H 1 UNK 0.0242 29 H13 -7.3319 3.1061 0.7419 H 1 UNK 0.0242 30 H14 -6.7528 1.8088 1.7591 H 1 UNK 0.0242 @BOND 1 3 2 1 2 11 10 1 3 9 8 ar 4 9 4 ar 5 8 7 ar 6 2 4 1 7 2 1 1 8 4 5 ar 9 7 10 1 10 7 6 ar 11 10 14 1 12 10 12 1 13 13 14 ar 14 5 6 ar 15 14 15 ar 16 1 16 1 17 1 17 1 18 1 18 1 19 2 19 1 20 3 20 1 21 5 21 1 22 6 22 1 23 8 23 1 24 9 24 1 25 11 25 1 26 11 26 1 27 11 27 1 28 12 28 1 29 12 29 1 30 12 30 1 @MOLECULE FDBF02154 38 39 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.9460 -3.2050 1.3230 C.3 1 UNK -0.0245 2 N 0.3890 -2.5110 0.9330 N.4 1 UNK 0.2351 3 C1 0.2760 -1.1190 1.3890 C.3 1 UNK -0.0316 4 C2 1.1390 -0.1870 0.5360 C.3 1 UNK -0.0068 5 C3 2.6050 -0.6340 0.5330 C.3 1 UNK -0.0012 6 C4 2.6950 -2.1100 0.1330 C.3 1 UNK -0.0068 7 C5 1.7800 -2.9790 0.9980 C.3 1 UNK -0.0316 8 C6 3.4420 0.2390 -0.3980 C.3 1 UNK 0.0833 9 O 2.9000 -0.0050 -1.7140 O.3 1 UNK -0.3869 10 C7 -0.4810 -3.3810 1.7240 C.3 1 UNK -0.0348 11 C8 4.9100 -0.2200 -0.3510 C.ar 1 UNK -0.0189 12 C9 5.4880 -0.8240 -1.4680 C.ar 1 UNK -0.0561 13 C10 6.8190 -1.2400 -1.4260 C.ar 1 UNK -0.0614 14 C11 7.5720 -1.0520 -0.2660 C.ar 1 UNK -0.0617 15 C12 6.9940 -0.4490 0.8510 C.ar 1 UNK -0.0614 16 C13 5.6630 -0.0330 0.8080 C.ar 1 UNK -0.0561 17 H -2.5583 -3.8517 1.9161 H 1 UNK 0.0281 18 H1 -2.0647 -3.4512 0.2885 H 1 UNK 0.0281 19 H2 -2.2402 -2.1889 1.4838 H 1 UNK 0.0281 20 H3 0.0896 -2.5481 -0.0414 H 1 UNK 0.2033 21 H4 -0.7461 -0.8103 1.3187 H 1 UNK 0.0814 22 H5 0.6169 -1.0649 2.4018 H 1 UNK 0.0814 23 H6 0.7706 -0.1929 -0.4686 H 1 UNK 0.0320 24 H7 1.0866 0.7973 0.9523 H 1 UNK 0.0320 25 H8 3.0018 -0.5206 1.5202 H 1 UNK 0.0333 26 H9 3.7052 -2.4421 0.2521 H 1 UNK 0.0320 27 H10 2.3828 -2.2026 -0.8862 H 1 UNK 0.0320 28 H11 2.1157 -2.9370 2.0131 H 1 UNK 0.0814 29 H12 1.8181 -3.9831 0.6302 H 1 UNK 0.0814 30 H13 3.4119 1.2740 -0.1283 H 1 UNK 0.0646 31 H14 2.9487 -0.9531 -1.9130 H 1 UNK 0.2102 32 H15 -0.3704 -3.1373 2.7600 H 1 UNK 0.0812 33 H16 -0.1991 -4.3975 1.5449 H 1 UNK 0.0812 34 H17 4.9308 -0.9631 -2.3255 H 1 UNK 0.0621 35 H18 7.2466 -1.6865 -2.2523 H 1 UNK 0.0618 36 H19 8.5567 -1.3592 -0.2347 H 1 UNK 0.0618 37 H20 7.5506 -0.3106 1.7089 H 1 UNK 0.0618 38 H21 5.2353 0.4134 1.6343 H 1 UNK 0.0621 @BOND 1 9 8 1 2 12 13 ar 3 12 11 ar 4 13 14 ar 5 8 11 1 6 8 5 1 7 11 16 ar 8 14 15 ar 9 6 5 1 10 6 7 1 11 5 4 1 12 4 3 1 13 16 15 ar 14 2 7 1 15 2 3 1 16 2 10 1 17 1 10 1 18 1 17 1 19 1 18 1 20 1 19 1 21 2 20 1 22 3 21 1 23 3 22 1 24 4 23 1 25 4 24 1 26 5 25 1 27 6 26 1 28 6 27 1 29 7 28 1 30 7 29 1 31 8 30 1 32 9 31 1 33 10 32 1 34 10 33 1 35 12 34 1 36 13 35 1 37 14 36 1 38 15 37 1 39 16 38 1 @MOLECULE FDBF02155 25 25 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.9460 -3.2050 1.3230 C.3 1 UNK -0.0533 2 C1 -2.1610 -3.5680 -0.1490 C.3 1 UNK -0.0229 3 C2 -3.6250 -3.4320 -0.5960 C.3 1 UNK 0.0802 4 O -3.7300 -3.8350 -1.9630 O.3 1 UNK -0.3872 5 C3 -4.1740 -2.0290 -0.4800 C.ar 1 UNK -0.0192 6 C4 -5.3160 -1.7880 0.2840 C.ar 1 UNK -0.0561 7 C5 -5.8230 -0.4930 0.3910 C.ar 1 UNK -0.0614 8 C6 -5.1870 0.5610 -0.2650 C.ar 1 UNK -0.0617 9 C7 -4.0450 0.3200 -1.0290 C.ar 1 UNK -0.0614 10 C8 -3.5390 -0.9750 -1.1370 C.ar 1 UNK -0.0561 11 C9 -0.4810 -3.3810 1.7240 C.3 1 UNK -0.0652 12 H -2.5541 -3.8406 1.9323 H 1 UNK 0.0264 13 H1 -2.2164 -2.1793 1.4635 H 1 UNK 0.0264 14 H2 -1.5595 -2.9194 -0.7510 H 1 UNK 0.0293 15 H3 -1.8853 -4.5950 -0.2678 H 1 UNK 0.0293 16 H4 -4.1991 -4.0530 0.0595 H 1 UNK 0.0643 17 H5 -3.1947 -3.2447 -2.5161 H 1 UNK 0.2102 18 H6 -5.7857 -2.5678 0.7700 H 1 UNK 0.0621 19 H7 -6.6684 -0.3147 0.9553 H 1 UNK 0.0618 20 H8 -5.5614 1.5194 -0.1851 H 1 UNK 0.0618 21 H9 -3.5747 1.1000 -1.5142 H 1 UNK 0.0618 22 H10 -2.6947 -1.1536 -1.7030 H 1 UNK 0.0621 23 H11 -0.1946 -4.4031 1.5890 H 1 UNK 0.0230 24 H12 -0.3572 -3.1086 2.7513 H 1 UNK 0.0230 25 H13 0.1340 -2.7545 1.1123 H 1 UNK 0.0230 @BOND 1 4 3 1 2 10 9 ar 3 10 5 ar 4 9 8 ar 5 3 5 1 6 3 2 1 7 5 6 ar 8 8 7 ar 9 2 1 1 10 6 7 ar 11 1 11 1 12 1 12 1 13 1 13 1 14 2 14 1 15 2 15 1 16 3 16 1 17 4 17 1 18 6 18 1 19 7 19 1 20 8 20 1 21 9 21 1 22 10 22 1 23 11 23 1 24 11 24 1 25 11 25 1 @MOLECULE FDBF02156 22 22 0 0 0 SMALL GASTEIGER @ATOM 1 N 0.3890 -2.5110 0.9330 N.4 1 UNK 0.2270 2 C 0.2760 -1.1190 1.3890 C.3 1 UNK -0.0333 3 C1 1.1390 -0.1870 0.5360 C.3 1 UNK -0.0075 4 C2 2.6050 -0.6340 0.5330 C.3 1 UNK -0.0082 5 C3 2.6950 -2.1100 0.1330 C.3 1 UNK -0.0075 6 C4 1.7800 -2.9790 0.9980 C.3 1 UNK -0.0333 7 C5 3.4420 0.2390 -0.3980 C.3 1 UNK 0.0474 8 O 2.9000 -0.0050 -1.7140 O.3 1 UNK -0.3947 9 H 0.0616 -2.5731 -0.0310 H 1 UNK 0.2013 10 H1 -0.1787 -3.0985 1.5437 H 1 UNK 0.2013 11 H2 0.5977 -1.0580 2.4077 H 1 UNK 0.0814 12 H3 -0.7455 -0.8138 1.2977 H 1 UNK 0.0814 13 H4 1.0778 0.8049 0.9325 H 1 UNK 0.0320 14 H5 0.7749 -0.2155 -0.4697 H 1 UNK 0.0320 15 H6 3.0018 -0.5206 1.5202 H 1 UNK 0.0326 16 H7 3.7052 -2.4421 0.2521 H 1 UNK 0.0320 17 H8 2.3828 -2.2026 -0.8862 H 1 UNK 0.0320 18 H9 1.8253 -3.9894 0.6488 H 1 UNK 0.0814 19 H10 2.1123 -2.9164 2.0132 H 1 UNK 0.0814 20 H11 4.4729 -0.0446 -0.3558 H 1 UNK 0.0560 21 H12 3.4012 1.2737 -0.1285 H 1 UNK 0.0560 22 H13 2.9567 -0.9519 -1.9166 H 1 UNK 0.2094 @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 8 7 8 1 9 1 9 1 10 1 10 1 11 2 11 1 12 2 12 1 13 3 13 1 14 3 14 1 15 4 15 1 16 5 16 1 17 5 17 1 18 6 18 1 19 6 19 1 20 7 20 1 21 7 21 1 22 8 22 1 @MOLECULE FDBF02157 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.8070 -1.4510 0.4100 O.2 1 UNK -0.2782 2 C 1.3430 -0.3390 0.0970 C.2 1 UNK 0.2133 3 N 2.1520 0.7510 -0.2340 N.am 1 UNK -0.2562 4 N1 3.5280 0.6190 -0.2220 N.3 1 UNK -0.2546 5 H 0.3183 -0.2172 0.0814 H 1 UNK 0.1264 6 H1 1.7422 1.6129 -0.4757 H 1 UNK 0.1684 7 H2 3.7759 -0.3326 0.0488 H 1 UNK 0.1405 8 H3 3.9269 1.2777 0.4469 H 1 UNK 0.1405 @BOND 1 1 2 2 2 2 3 am 3 3 4 1 4 2 5 1 5 3 6 1 6 4 7 1 7 4 8 1 @MOLECULE FDBF02158 16 15 0 0 0 SMALL GASTEIGER @ATOM 1 N 5.5950 1.8830 1.0910 N.3 1 UNK -0.1976 2 C 4.6730 2.6340 1.9610 C.3 1 UNK 0.0055 3 S 5.0090 1.2440 -0.3830 S.O2 1 UNK 0.0289 4 O 5.9780 0.3050 -0.9240 O.2 1 UNK -0.1582 5 O1 4.5260 2.3480 -1.1960 O.2 1 UNK -0.1582 6 C1 2.8630 -0.3670 -0.9610 C.3 1 UNK -0.0443 7 C2 3.6050 0.3330 0.1800 C.3 1 UNK 0.0789 8 H 6.3652 2.5104 0.8595 H 1 UNK 0.1473 9 H1 3.8466 2.0092 2.2285 H 1 UNK 0.0405 10 H2 4.3139 3.4967 1.4398 H 1 UNK 0.0405 11 H3 5.1890 2.9414 2.8465 H 1 UNK 0.0405 12 H4 2.0247 -0.9020 -0.5661 H 1 UNK 0.0246 13 H5 3.5246 -1.0512 -1.4499 H 1 UNK 0.0246 14 H6 2.5209 0.3628 -1.6647 H 1 UNK 0.0246 15 H7 3.9342 -0.4066 0.8797 H 1 UNK 0.0513 16 H8 2.9268 1.0273 0.6304 H 1 UNK 0.0513 @BOND 1 5 3 2 2 6 7 1 3 4 3 2 4 3 7 1 5 3 1 1 6 1 2 1 7 1 8 1 8 2 9 1 9 2 10 1 10 2 11 1 11 6 12 1 12 6 13 1 13 6 14 1 14 7 15 1 15 7 16 1 @MOLECULE FDBF02162 27 27 0 0 0 SMALL GASTEIGER @ATOM 1 O 4.8110 2.3460 -1.5600 O.3 1 UNK -0.3741 2 C 4.3120 1.8090 -0.3270 C.3 1 UNK 0.0508 3 C1 2.8310 2.1910 -0.1330 C.3 1 UNK 0.0020 4 C2 2.7150 3.7260 -0.0840 C.3 1 UNK 0.0966 5 C3 3.3200 4.2710 -1.3970 C.3 1 UNK 0.1096 6 O1 3.2530 5.6990 -1.4690 O.3 1 UNK -0.3864 7 C4 4.7770 3.7800 -1.5380 C.3 1 UNK 0.0844 8 C5 5.3800 4.3110 -2.8510 C.3 1 UNK -0.0362 9 C6 1.2210 4.0970 0.0060 C.3 1 UNK -0.0332 10 O2 3.4280 4.1730 1.0820 O.3 1 UNK -0.3741 11 C7 3.3260 5.5910 1.2610 C.3 1 UNK 0.0373 12 H 4.8864 2.2012 0.4861 H 1 UNK 0.0561 13 H1 4.3939 0.7425 -0.3553 H 1 UNK 0.0561 14 H2 2.4694 1.7739 0.7836 H 1 UNK 0.0316 15 H3 2.2483 1.8088 -0.9449 H 1 UNK 0.0316 16 H4 2.7383 3.8947 -2.2124 H 1 UNK 0.0648 17 H5 3.7698 6.0839 -0.7439 H 1 UNK 0.2100 18 H6 5.3433 4.1409 -0.7050 H 1 UNK 0.0620 19 H7 4.8088 3.9462 -3.6790 H 1 UNK 0.0255 20 H8 6.3920 3.9751 -2.9402 H 1 UNK 0.0255 21 H9 5.3583 5.3808 -2.8465 H 1 UNK 0.0255 22 H10 0.7148 3.7538 -0.8720 H 1 UNK 0.0258 23 H11 1.1214 5.1596 0.0827 H 1 UNK 0.0258 24 H12 0.7902 3.6351 0.8697 H 1 UNK 0.0258 25 H13 3.8688 5.8799 2.1367 H 1 UNK 0.0524 26 H14 2.2973 5.8633 1.3730 H 1 UNK 0.0524 27 H15 3.7357 6.0887 0.4070 H 1 UNK 0.0524 @BOND 1 8 7 1 2 1 7 1 3 1 2 1 4 7 5 1 5 6 5 1 6 5 4 1 7 2 3 1 8 3 4 1 9 4 9 1 10 4 10 1 11 10 11 1 12 2 12 1 13 2 13 1 14 3 14 1 15 3 15 1 16 5 16 1 17 6 17 1 18 7 18 1 19 8 19 1 20 8 20 1 21 8 21 1 22 9 22 1 23 9 23 1 24 9 24 1 25 11 25 1 26 11 26 1 27 11 27 1 @MOLECULE FDBF02163 24 24 0 0 0 SMALL GASTEIGER @ATOM 1 O 4.4220 0.3840 -0.3260 O.3 1 UNK -0.3670 2 O1 4.8110 2.3460 -1.5600 O.3 1 UNK -0.3460 3 C 4.3120 1.8090 -0.3270 C.3 1 UNK 0.1569 4 C1 2.8310 2.1910 -0.1330 C.3 1 UNK 0.0032 5 C2 2.7150 3.7260 -0.0840 C.3 1 UNK -0.0108 6 C3 3.3200 4.2710 -1.3970 C.3 1 UNK 0.0839 7 O2 3.2530 5.6990 -1.4690 O.3 1 UNK -0.3890 8 C4 4.7770 3.7800 -1.5380 C.3 1 UNK 0.0849 9 C5 5.3800 4.3110 -2.8510 C.3 1 UNK -0.0361 10 C6 1.2210 4.0970 0.0060 C.3 1 UNK -0.0598 11 H 5.3506 0.1313 -0.4475 H 1 UNK 0.2125 12 H1 4.8956 2.2174 0.4715 H 1 UNK 0.0907 13 H2 2.4694 1.7739 0.7836 H 1 UNK 0.0317 14 H3 2.2483 1.8088 -0.9449 H 1 UNK 0.0317 15 H4 3.2289 4.1389 0.7588 H 1 UNK 0.0325 16 H5 2.7383 3.8947 -2.2124 H 1 UNK 0.0622 17 H6 3.7698 6.0839 -0.7439 H 1 UNK 0.2099 18 H7 5.3433 4.1409 -0.7050 H 1 UNK 0.0620 19 H8 4.8088 3.9462 -3.6790 H 1 UNK 0.0255 20 H9 6.3920 3.9751 -2.9402 H 1 UNK 0.0255 21 H10 5.3583 5.3808 -2.8465 H 1 UNK 0.0255 22 H11 0.7005 3.6871 -0.8342 H 1 UNK 0.0233 23 H12 1.1173 5.1620 0.0050 H 1 UNK 0.0233 24 H13 0.8086 3.6993 0.9097 H 1 UNK 0.0233 @BOND 1 9 8 1 2 2 8 1 3 2 3 1 4 8 6 1 5 7 6 1 6 6 5 1 7 3 1 1 8 3 4 1 9 4 5 1 10 5 10 1 11 1 11 1 12 3 12 1 13 4 13 1 14 4 14 1 15 5 15 1 16 6 16 1 17 7 17 1 18 8 18 1 19 9 19 1 20 9 20 1 21 9 21 1 22 10 22 1 23 10 23 1 24 10 24 1 @MOLECULE FDBF02164 23 23 0 0 0 SMALL GASTEIGER @ATOM 1 O 4.8110 2.3460 -1.5600 O.3 1 UNK -0.3743 2 C 4.3120 1.8090 -0.3270 C.3 1 UNK 0.0484 3 C1 2.8310 2.1910 -0.1330 C.3 1 UNK -0.0244 4 C2 2.7150 3.7260 -0.0840 C.3 1 UNK -0.0133 5 C3 3.3200 4.2710 -1.3970 C.3 1 UNK 0.0837 6 O1 3.2530 5.6990 -1.4690 O.3 1 UNK -0.3890 7 C4 4.7770 3.7800 -1.5380 C.3 1 UNK 0.0819 8 C5 5.3800 4.3110 -2.8510 C.3 1 UNK -0.0362 9 C6 1.2210 4.0970 0.0060 C.3 1 UNK -0.0599 10 H 4.8864 2.2012 0.4861 H 1 UNK 0.0560 11 H1 4.3939 0.7425 -0.3553 H 1 UNK 0.0560 12 H2 2.4694 1.7739 0.7836 H 1 UNK 0.0291 13 H3 2.2483 1.8088 -0.9449 H 1 UNK 0.0291 14 H4 3.2289 4.1389 0.7588 H 1 UNK 0.0324 15 H5 2.7383 3.8947 -2.2124 H 1 UNK 0.0622 16 H6 3.7698 6.0839 -0.7439 H 1 UNK 0.2099 17 H7 5.3433 4.1409 -0.7050 H 1 UNK 0.0619 18 H8 4.8088 3.9462 -3.6790 H 1 UNK 0.0255 19 H9 6.3920 3.9751 -2.9402 H 1 UNK 0.0255 20 H10 5.3583 5.3808 -2.8465 H 1 UNK 0.0255 21 H11 0.7005 3.6871 -0.8342 H 1 UNK 0.0233 22 H12 1.1173 5.1620 0.0050 H 1 UNK 0.0233 23 H13 0.8086 3.6993 0.9097 H 1 UNK 0.0233 @BOND 1 1 2 1 2 1 7 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 2 10 1 11 2 11 1 12 3 12 1 13 3 13 1 14 4 14 1 15 5 15 1 16 6 16 1 17 7 17 1 18 8 18 1 19 8 19 1 20 8 20 1 21 9 21 1 22 9 22 1 23 9 23 1 @MOLECULE FDBF02166 21 21 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.5810 -0.2740 1.6790 O.3 1 UNK -0.3744 2 C 2.1430 0.1520 0.3870 C.3 1 UNK 0.0763 3 C1 2.6300 -0.8350 -0.6980 C.3 1 UNK 0.0889 4 C2 4.1730 -0.9710 -0.6150 C.3 1 UNK 0.0062 5 C3 4.6300 -1.2640 0.8240 C.3 1 UNK 0.0812 6 C4 3.9990 -0.2730 1.7960 C.3 1 UNK 0.0738 7 O1 2.0230 -2.1100 -0.4450 O.3 1 UNK -0.3865 8 O2 6.0480 -1.1510 0.9070 O.3 1 UNK -0.3894 9 C5 2.1620 -0.3920 -2.0890 C.3 1 UNK -0.0338 10 H 2.5397 1.1245 0.1829 H 1 UNK 0.0588 11 H1 1.0735 0.1819 0.3749 H 1 UNK 0.0588 12 H2 4.6219 -0.0573 -0.9443 H 1 UNK 0.0319 13 H3 4.4748 -1.7865 -1.2385 H 1 UNK 0.0319 14 H4 4.3235 -2.2560 1.0828 H 1 UNK 0.0617 15 H5 4.2675 -0.5445 2.7955 H 1 UNK 0.0585 16 H6 4.3588 0.7075 1.5635 H 1 UNK 0.0585 17 H7 2.2939 -2.4292 0.4300 H 1 UNK 0.2102 18 H8 6.3148 -0.2489 0.6707 H 1 UNK 0.2099 19 H9 1.0950 -0.3123 -2.0977 H 1 UNK 0.0258 20 H10 2.4717 -1.1134 -2.8160 H 1 UNK 0.0258 21 H11 2.5926 0.5589 -2.3241 H 1 UNK 0.0258 @BOND 1 1 2 1 2 1 6 1 3 2 3 1 4 3 7 1 5 3 4 1 6 3 9 1 7 4 5 1 8 5 8 1 9 5 6 1 10 2 10 1 11 2 11 1 12 4 12 1 13 4 13 1 14 5 14 1 15 6 15 1 16 6 16 1 17 7 17 1 18 8 18 1 19 9 19 1 20 9 20 1 21 9 21 1 @MOLECULE FDBF02167 17 17 0 0 0 SMALL GASTEIGER @ATOM 1 N -0.4920 -2.4500 1.4040 N.4 1 UNK 0.2234 2 O -4.0430 -1.4980 0.7360 O.2 1 UNK -0.4942 3 C -2.6540 -1.2910 1.0400 C.3 1 UNK 0.1312 4 C1 -1.8900 -2.6230 1.0220 C.3 1 UNK 0.0140 5 C2 -1.9880 -3.2590 -0.3680 C.3 1 UNK 0.0147 6 C3 -3.3820 -3.1330 -0.9010 C.2 1 UNK -0.0443 7 C4 -4.3000 -2.3240 -0.3440 C.2 1 UNK 0.0811 8 H -0.4426 -2.0261 2.3304 H 1 UNK 0.1998 9 H1 -0.0272 -1.8442 0.7277 H 1 UNK 0.1998 10 H2 -0.0292 -3.3588 1.4208 H 1 UNK 0.1998 11 H3 -2.5689 -0.8504 2.0114 H 1 UNK 0.0754 12 H4 -2.2328 -0.6428 0.3001 H 1 UNK 0.0754 13 H5 -2.3409 -3.2722 1.7432 H 1 UNK 0.0887 14 H6 -1.7281 -4.2948 -0.3012 H 1 UNK 0.0364 15 H7 -1.3157 -2.7539 -1.0297 H 1 UNK 0.0364 16 H8 -3.6484 -3.6892 -1.7285 H 1 UNK 0.0604 17 H9 -5.2509 -2.3187 -0.7449 H 1 UNK 0.1020 @BOND 1 1 4 1 2 2 3 1 3 2 7 1 4 3 4 1 5 4 5 1 6 5 6 1 7 6 7 2 8 1 8 1 9 1 9 1 10 1 10 1 11 3 11 1 12 3 12 1 13 4 13 1 14 5 14 1 15 5 15 1 16 6 16 1 17 7 17 1 @MOLECULE FDBF02168 40 44 0 0 0 SMALL GASTEIGER @ATOM 1 O -1.5600 -1.0400 1.2440 O.3 1 UNK -0.4801 2 C -0.2870 -1.7090 0.9860 C.3 1 UNK 0.1678 3 C1 0.7510 -0.6230 0.6660 C.3 1 UNK 0.0560 4 C2 1.8680 -0.9530 -0.3320 C.3 1 UNK 0.0165 5 C3 2.5370 0.3990 -0.7300 C.3 1 UNK -0.0132 6 N 3.2120 0.9120 0.4870 N.4 1 UNK 0.2357 7 C4 2.3080 1.1800 1.6110 C.3 1 UNK -0.0309 8 C5 1.3920 -0.0150 1.9320 C.3 1 UNK 0.0015 9 C6 1.5290 1.4000 -1.3970 C.3 1 UNK 0.0162 10 C7 0.1290 1.3490 -0.8440 C.ar 1 UNK -0.0347 11 C8 -0.1910 0.3570 0.0620 C.ar 1 UNK 0.0084 12 C9 -1.4800 0.1040 0.4840 C.ar 1 UNK 0.1257 13 C10 -2.5190 0.9190 0.0980 C.ar 1 UNK -0.0196 14 C11 -2.2220 1.9760 -0.7750 C.ar 1 UNK -0.0580 15 C12 -0.9110 2.1800 -1.2590 C.ar 1 UNK -0.0579 16 C13 1.3690 -1.7870 -1.5190 C.3 1 UNK -0.0373 17 C14 0.6810 -3.0510 -1.0180 C.3 1 UNK 0.0101 18 C15 -0.5130 -2.7000 -0.1590 C.2 1 UNK 0.1744 19 O1 -1.6020 -3.2460 -0.3370 O.2 1 UNK -0.2934 20 C16 4.0950 2.0440 0.2300 C.3 1 UNK -0.0428 21 H 0.0813 -2.2647 1.8229 H 1 UNK 0.0823 22 H1 2.6049 -1.5878 0.1141 H 1 UNK 0.0366 23 H2 3.2665 0.2604 -1.5004 H 1 UNK 0.0857 24 H3 3.8032 0.1341 0.7797 H 1 UNK 0.2033 25 H4 1.6973 2.0238 1.3660 H 1 UNK 0.0815 26 H5 2.9113 1.3670 2.4747 H 1 UNK 0.0815 27 H6 1.9714 -0.7705 2.4203 H 1 UNK 0.0327 28 H7 0.6012 0.3399 2.5594 H 1 UNK 0.0327 29 H8 1.4821 1.1779 -2.4426 H 1 UNK 0.0368 30 H9 1.8989 2.3825 -1.1902 H 1 UNK 0.0368 31 H10 -3.4802 0.7588 0.4378 H 1 UNK 0.0654 32 H11 -2.9757 2.6167 -1.0692 H 1 UNK 0.0619 33 H12 -0.7219 2.9474 -1.9226 H 1 UNK 0.0620 34 H13 2.2003 -2.0573 -2.1360 H 1 UNK 0.0274 35 H14 0.6692 -1.2079 -2.0845 H 1 UNK 0.0274 36 H15 1.3751 -3.6236 -0.4389 H 1 UNK 0.0343 37 H16 0.3458 -3.6192 -1.8604 H 1 UNK 0.0343 38 H17 3.5134 2.8865 -0.0813 H 1 UNK 0.0778 39 H18 4.7903 1.7860 -0.5413 H 1 UNK 0.0778 40 H19 4.6290 2.2899 1.1240 H 1 UNK 0.0778 @BOND 1 1 2 1 2 1 12 1 3 2 3 1 4 2 18 1 5 3 4 1 6 3 8 1 7 3 11 1 8 4 5 1 9 4 16 1 10 5 6 1 11 5 9 1 12 6 7 1 13 6 20 1 14 7 8 1 15 9 10 1 16 10 11 ar 17 10 15 ar 18 11 12 ar 19 12 13 ar 20 13 14 ar 21 14 15 ar 22 16 17 1 23 17 18 1 24 18 19 2 25 2 21 1 26 4 22 1 27 5 23 1 28 6 24 1 29 7 25 1 30 7 26 1 31 8 27 1 32 8 28 1 33 9 29 1 34 9 30 1 35 13 31 1 36 14 32 1 37 15 33 1 38 16 34 1 39 16 35 1 40 17 36 1 41 17 37 1 42 20 38 1 43 20 39 1 44 20 40 1 @MOLECULE FDBF02169 17 18 0 0 0 SMALL GASTEIGER @ATOM 1 N -2.8400 2.1810 -0.4330 N.4 1 UNK -0.3605 2 C -2.8050 0.8800 0.0180 C.3 1 UNK 0.0500 3 C1 -1.6070 0.3210 -0.4320 C.3 1 UNK 0.0410 4 C2 -1.3190 -1.0190 -0.1050 C.3 1 UNK 0.1260 5 C3 -2.2390 -1.7480 0.6580 C.3 1 UNK -0.0195 6 C4 -3.4270 -1.1640 1.0930 C.3 1 UNK -0.0563 7 C5 -3.7340 0.1630 0.7810 C.3 1 UNK -0.0376 8 C6 -0.9250 1.3310 -1.1670 C.3 1 UNK -0.0332 9 C7 -1.7080 2.4620 -1.1500 C.3 1 UNK 0.0028 10 O -0.1600 -1.6210 -0.5170 O.3 1 UNK -0.5061 11 H -3.5727 2.8166 -0.2643 H 1 UNK 0.1653 12 H1 -2.0348 -2.7299 0.9012 H 1 UNK 0.0654 13 H2 -4.0906 -1.7203 1.6544 H 1 UNK 0.0619 14 H3 -4.6132 0.5983 1.1013 H 1 UNK 0.0638 15 H4 -0.0078 1.2326 -1.6297 H 1 UNK 0.0640 16 H5 -1.4819 3.3635 -1.5987 H 1 UNK 0.0807 17 H6 0.4614 -1.1407 -1.0280 H 1 UNK 0.2922 @BOND 1 8 9 1 2 8 3 1 3 9 1 1 4 10 4 1 5 1 2 1 6 3 4 1 7 3 2 1 8 4 5 1 9 2 7 1 10 5 6 1 11 7 6 1 12 1 11 1 13 5 12 1 14 6 13 1 15 7 14 1 16 8 15 1 17 9 16 1 18 10 17 1 @MOLECULE FDBF02170 20 21 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.7060 -2.1070 0.5020 C.3 1 UNK 0.0788 2 N -2.8400 2.1810 -0.4330 N.4 1 UNK -0.3605 3 C1 -2.8050 0.8800 0.0180 C.3 1 UNK 0.0500 4 C2 -1.6070 0.3210 -0.4320 C.3 1 UNK 0.0413 5 C3 -1.3190 -1.0190 -0.1050 C.3 1 UNK 0.1292 6 C4 -2.2390 -1.7480 0.6580 C.3 1 UNK -0.0192 7 C5 -3.4270 -1.1640 1.0930 C.3 1 UNK -0.0563 8 C6 -3.7340 0.1630 0.7810 C.3 1 UNK -0.0376 9 C7 -0.9250 1.3310 -1.1670 C.3 1 UNK -0.0332 10 C8 -1.7080 2.4620 -1.1500 C.3 1 UNK 0.0028 11 O -0.1600 -1.6210 -0.5170 O.3 1 UNK -0.4945 12 H 1.5698 -2.5518 0.0538 H 1 UNK 0.0660 13 H1 0.1913 -2.8393 1.0882 H 1 UNK 0.0660 14 H2 1.0082 -1.2953 1.1303 H 1 UNK 0.0660 15 H3 -3.5727 2.8166 -0.2643 H 1 UNK 0.1653 16 H4 -2.0348 -2.7299 0.9012 H 1 UNK 0.0654 17 H5 -4.0906 -1.7203 1.6544 H 1 UNK 0.0619 18 H6 -4.6132 0.5983 1.1013 H 1 UNK 0.0638 19 H7 -0.0078 1.2326 -1.6297 H 1 UNK 0.0640 20 H8 -1.4819 3.3635 -1.5987 H 1 UNK 0.0807 @BOND 1 9 10 1 2 9 4 1 3 10 2 1 4 11 5 1 5 11 1 1 6 2 3 1 7 4 5 1 8 4 3 1 9 5 6 1 10 3 8 1 11 6 7 1 12 8 7 1 13 1 12 1 14 1 13 1 15 1 14 1 16 2 15 1 17 6 16 1 18 7 17 1 19 8 18 1 20 9 19 1 21 10 20 1 @MOLECULE FDBF02171 24 25 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.7060 -2.1070 0.5020 C.3 1 UNK 0.1126 2 C1 2.1450 -2.0540 -0.0080 C.3 1 UNK 0.0783 3 O 2.2570 -2.9040 -1.1530 O.3 1 UNK -0.3917 4 N -2.8400 2.1810 -0.4330 N.4 1 UNK -0.3605 5 C2 -2.8050 0.8800 0.0180 C.3 1 UNK 0.0500 6 C3 -1.6070 0.3210 -0.4320 C.3 1 UNK 0.0413 7 C4 -1.3190 -1.0190 -0.1050 C.3 1 UNK 0.1297 8 C5 -2.2390 -1.7480 0.6580 C.3 1 UNK -0.0192 9 C6 -3.4270 -1.1640 1.0930 C.3 1 UNK -0.0563 10 C7 -3.7340 0.1630 0.7810 C.3 1 UNK -0.0376 11 C8 -0.9250 1.3310 -1.1670 C.3 1 UNK -0.0332 12 C9 -1.7080 2.4620 -1.1500 C.3 1 UNK 0.0028 13 O1 -0.1600 -1.6210 -0.5170 O.3 1 UNK -0.4890 14 H 0.4468 -3.1168 0.7428 H 1 UNK 0.0720 15 H1 0.6091 -1.5031 1.3799 H 1 UNK 0.0720 16 H2 2.3941 -1.0494 -0.2795 H 1 UNK 0.0591 17 H3 2.8157 -2.3835 0.7578 H 1 UNK 0.0591 18 H4 1.6466 -2.5996 -1.8426 H 1 UNK 0.2095 19 H5 -3.5727 2.8166 -0.2643 H 1 UNK 0.1653 20 H6 -2.0348 -2.7299 0.9012 H 1 UNK 0.0654 21 H7 -4.0906 -1.7203 1.6544 H 1 UNK 0.0619 22 H8 -4.6132 0.5983 1.1013 H 1 UNK 0.0638 23 H9 -0.0078 1.2326 -1.6297 H 1 UNK 0.0640 24 H10 -1.4819 3.3635 -1.5987 H 1 UNK 0.0807 @BOND 1 11 12 1 2 11 6 1 3 3 2 1 4 12 4 1 5 13 7 1 6 13 1 1 7 4 5 1 8 6 7 1 9 6 5 1 10 7 8 1 11 2 1 1 12 5 10 1 13 8 9 1 14 10 9 1 15 1 14 1 16 1 15 1 17 2 16 1 18 2 17 1 19 3 18 1 20 4 19 1 21 8 20 1 22 9 21 1 23 10 22 1 24 11 23 1 25 12 24 1 @MOLECULE FDBF02172 27 28 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.7060 -2.1070 0.5020 C.3 1 UNK 0.1151 2 C1 2.5920 -0.6470 -0.4130 C.3 1 UNK -0.0357 3 C2 2.1450 -2.0540 -0.0080 C.3 1 UNK 0.0864 4 O 2.2570 -2.9040 -1.1530 O.3 1 UNK -0.3887 5 N -2.8400 2.1810 -0.4330 N.4 1 UNK -0.3605 6 C3 -2.8050 0.8800 0.0180 C.3 1 UNK 0.0500 7 C4 -1.6070 0.3210 -0.4320 C.3 1 UNK 0.0413 8 C5 -1.3190 -1.0190 -0.1050 C.3 1 UNK 0.1297 9 C6 -2.2390 -1.7480 0.6580 C.3 1 UNK -0.0192 10 C7 -3.4270 -1.1640 1.0930 C.3 1 UNK -0.0563 11 C8 -3.7340 0.1630 0.7810 C.3 1 UNK -0.0376 12 C9 -0.9250 1.3310 -1.1670 C.3 1 UNK -0.0332 13 C10 -1.7080 2.4620 -1.1500 C.3 1 UNK 0.0028 14 O1 -0.1600 -1.6210 -0.5170 O.3 1 UNK -0.4888 15 H 0.4468 -3.1168 0.7428 H 1 UNK 0.0722 16 H1 0.6091 -1.5031 1.3799 H 1 UNK 0.0722 17 H2 3.6039 -0.6801 -0.7592 H 1 UNK 0.0256 18 H3 2.5254 0.0056 0.4324 H 1 UNK 0.0256 19 H4 1.9591 -0.2831 -1.1953 H 1 UNK 0.0256 20 H5 2.7740 -2.3733 0.7965 H 1 UNK 0.0624 21 H6 1.6722 -2.5791 -1.8553 H 1 UNK 0.2099 22 H7 -3.5727 2.8166 -0.2643 H 1 UNK 0.1653 23 H8 -2.0348 -2.7299 0.9012 H 1 UNK 0.0654 24 H9 -4.0906 -1.7203 1.6544 H 1 UNK 0.0619 25 H10 -4.6132 0.5983 1.1013 H 1 UNK 0.0638 26 H11 -0.0078 1.2326 -1.6297 H 1 UNK 0.0640 27 H12 -1.4819 3.3635 -1.5987 H 1 UNK 0.0807 @BOND 1 12 13 1 2 12 7 1 3 4 3 1 4 13 5 1 5 14 8 1 6 14 1 1 7 5 6 1 8 7 8 1 9 7 6 1 10 2 3 1 11 8 9 1 12 3 1 1 13 6 11 1 14 9 10 1 15 11 10 1 16 1 15 1 17 1 16 1 18 2 17 1 19 2 18 1 20 2 19 1 21 3 20 1 22 4 21 1 23 5 22 1 24 9 23 1 25 10 24 1 26 11 25 1 27 12 26 1 28 13 27 1 @MOLECULE FDBF02173 25 25 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.4780 0.3480 1.5770 O.2 1 UNK -0.2698 2 C -0.5710 0.1160 0.3760 C.2 1 UNK 0.2588 3 N 0.4550 -0.0890 -0.5380 N.am 1 UNK -0.3247 4 N1 -2.8530 0.8980 0.4380 N.4 1 UNK 0.2418 5 C1 -1.9120 0.0250 -0.2870 C.3 1 UNK 0.0562 6 C2 -2.3430 -1.4480 -0.2400 C.3 1 UNK -0.0008 7 C3 -3.7660 -1.6330 -0.7480 C.3 1 UNK -0.0427 8 C4 -4.7100 -0.6990 -0.0050 C.3 1 UNK -0.0123 9 C5 -4.2230 0.7470 -0.0840 C.3 1 UNK -0.0314 10 C6 -2.4660 2.3120 0.3540 C.3 1 UNK -0.0424 11 H 0.2441 -0.2679 -1.4828 H 1 UNK 0.1451 12 H1 1.3930 -0.0553 -0.2409 H 1 UNK 0.1451 13 H2 -2.8230 0.6077 1.4153 H 1 UNK 0.2038 14 H3 -1.8864 0.3488 -1.3065 H 1 UNK 0.0950 15 H4 -1.6790 -2.0236 -0.8505 H 1 UNK 0.0325 16 H5 -2.3065 -1.7746 0.7783 H 1 UNK 0.0325 17 H6 -4.0707 -2.6460 -0.5871 H 1 UNK 0.0269 18 H7 -3.7979 -1.4058 -1.7931 H 1 UNK 0.0269 19 H8 -4.7599 -0.9959 1.0218 H 1 UNK 0.0317 20 H9 -5.6768 -0.7587 -0.4596 H 1 UNK 0.0317 21 H10 -4.8814 1.3650 0.4900 H 1 UNK 0.0814 22 H11 -4.2181 1.0381 -1.1136 H 1 UNK 0.0814 23 H12 -2.4935 2.6292 -0.6675 H 1 UNK 0.0778 24 H13 -1.4751 2.4341 0.7389 H 1 UNK 0.0778 25 H14 -3.1474 2.9031 0.9295 H 1 UNK 0.0778 @BOND 1 7 6 1 2 7 8 1 3 3 2 am 4 5 6 1 5 5 2 1 6 5 4 1 7 9 8 1 8 9 4 1 9 10 4 1 10 2 1 2 11 3 11 1 12 3 12 1 13 4 13 1 14 5 14 1 15 6 15 1 16 6 16 1 17 7 17 1 18 7 18 1 19 8 19 1 20 8 20 1 21 9 21 1 22 9 22 1 23 10 23 1 24 10 24 1 25 10 25 1 @MOLECULE FDBF02174 25 27 0 0 0 SMALL GASTEIGER @ATOM 1 N 1.9690 -0.1880 0.1910 N.ar 1 UNK -0.2127 2 N1 1.8930 0.4910 1.3710 N.ar 1 UNK -0.1715 3 C 3.0990 1.0310 1.5300 C.ar 1 UNK 0.0694 4 C1 3.9740 0.7310 0.4790 C.ar 1 UNK 0.1155 5 C2 3.2380 -0.0520 -0.3810 C.ar 1 UNK 0.1736 6 N2 3.5530 -0.6350 -1.5710 N.ar 1 UNK -0.2350 7 C3 2.6070 -1.3190 -2.1350 C.ar 1 UNK 0.0320 8 C4 1.2320 -1.5280 -1.6180 C.ar 1 UNK -0.0174 9 C5 0.9620 -0.9360 -0.4430 C.ar 1 UNK 0.0763 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 0.1045 12 C7 -0.3750 -1.0990 0.1550 C.ar 1 UNK 0.0005 13 C8 -1.3910 -0.1910 -0.1460 C.ar 1 UNK -0.0526 14 C9 -2.6570 -0.3470 0.4190 C.ar 1 UNK -0.0611 15 C10 -2.9070 -1.4110 1.2860 C.ar 1 UNK -0.0617 16 C11 -1.8920 -2.3180 1.5880 C.ar 1 UNK -0.0611 17 C12 -0.6260 -2.1630 1.0220 C.ar 1 UNK -0.0526 18 H 3.3617 1.6101 2.3428 H 1 UNK 0.0862 19 H1 2.8340 -1.7646 -3.0377 H 1 UNK 0.0831 20 H2 0.5312 -2.0897 -2.1263 H 1 UNK 0.0654 21 H3 -1.2058 0.5964 -0.7869 H 1 UNK 0.0624 22 H4 -3.4083 0.3244 0.1957 H 1 UNK 0.0618 23 H5 -3.8435 -1.5268 1.7039 H 1 UNK 0.0618 24 H6 -2.0771 -3.1042 2.2303 H 1 UNK 0.0618 25 H7 0.1246 -2.8353 1.2447 H 1 UNK 0.0624 @BOND 1 7 8 ar 2 7 6 ar 3 8 9 ar 4 6 5 ar 5 9 12 1 6 9 1 ar 7 5 1 ar 8 5 4 ar 9 13 12 ar 10 13 14 ar 11 12 17 ar 12 10 11 3 13 1 2 ar 14 11 4 1 15 14 15 ar 16 4 3 ar 17 17 16 ar 18 15 16 ar 19 2 3 ar 20 3 18 1 21 7 19 1 22 8 20 1 23 13 21 1 24 14 22 1 25 15 23 1 26 16 24 1 27 17 25 1 @MOLECULE FDBF02175 25 25 0 0 0 SMALL GASTEIGER @ATOM 1 O -2.3120 2.4670 -0.1700 O.2 1 UNK -0.2756 2 C -3.4260 1.9400 -0.2040 C.2 1 UNK 0.2167 3 N -3.6730 0.5600 0.1170 N.am 1 UNK -0.2719 4 C1 -4.5960 2.7900 -0.6460 C.3 1 UNK 0.0127 5 C2 -5.0780 0.0540 0.0320 C.3 1 UNK 0.0169 6 C3 -5.3580 -0.4780 -1.3600 C.3 1 UNK -0.0489 7 C4 -0.3750 -1.0990 0.1550 C.ar 1 UNK -0.0600 8 C5 -1.3910 -0.1910 -0.1460 C.ar 1 UNK -0.0403 9 C6 -2.6570 -0.3470 0.4190 C.ar 1 UNK 0.0362 10 C7 -2.9070 -1.4110 1.2860 C.ar 1 UNK -0.0403 11 C8 -1.8920 -2.3180 1.5880 C.ar 1 UNK -0.0600 12 C9 -0.6260 -2.1630 1.0220 C.ar 1 UNK -0.0616 13 H -4.2579 3.7849 -0.8479 H 1 UNK 0.0323 14 H1 -5.3325 2.8141 0.1298 H 1 UNK 0.0323 15 H2 -5.0254 2.3724 -1.5327 H 1 UNK 0.0323 16 H3 -5.2147 -0.7319 0.7451 H 1 UNK 0.0466 17 H4 -5.7525 0.8578 0.2415 H 1 UNK 0.0466 18 H5 -4.6865 -1.2826 -1.5761 H 1 UNK 0.0245 19 H6 -5.2185 0.3050 -2.0758 H 1 UNK 0.0245 20 H7 -6.3665 -0.8318 -1.4104 H 1 UNK 0.0245 21 H8 0.5613 -0.9836 -0.2634 H 1 UNK 0.0618 22 H9 -1.2058 0.5964 -0.7869 H 1 UNK 0.0636 23 H10 -3.8435 -1.5268 1.7039 H 1 UNK 0.0636 24 H11 -2.0771 -3.1042 2.2303 H 1 UNK 0.0618 25 H12 0.1246 -2.8353 1.2447 H 1 UNK 0.0618 @BOND 1 6 5 1 2 4 2 1 3 2 1 2 4 2 3 am 5 8 7 ar 6 8 9 ar 7 5 3 1 8 3 9 1 9 7 12 ar 10 9 10 ar 11 12 11 ar 12 10 11 ar 13 4 13 1 14 4 14 1 15 4 15 1 16 5 16 1 17 5 17 1 18 6 18 1 19 6 19 1 20 6 20 1 21 7 21 1 22 8 22 1 23 10 23 1 24 11 24 1 25 12 25 1 @MOLECULE FDBF02176 15 16 0 0 0 SMALL GASTEIGER @ATOM 1 N 1.9690 -0.1880 0.1910 N.ar 1 UNK -0.2205 2 N1 1.8930 0.4910 1.3710 N.ar 1 UNK -0.1721 3 C 3.0990 1.0310 1.5300 C.ar 1 UNK 0.0693 4 C1 3.9740 0.7310 0.4790 C.ar 1 UNK 0.1154 5 C2 3.2380 -0.0520 -0.3810 C.ar 1 UNK 0.1729 6 N2 3.5530 -0.6350 -1.5710 N.ar 1 UNK -0.2350 7 C3 2.6070 -1.3190 -2.1350 C.ar 1 UNK 0.0314 8 C4 1.2320 -1.5280 -1.6180 C.ar 1 UNK -0.0253 9 C5 0.9620 -0.9360 -0.4430 C.ar 1 UNK 0.0329 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 0.1045 12 H 3.3617 1.6101 2.3428 H 1 UNK 0.0862 13 H1 2.8340 -1.7646 -3.0377 H 1 UNK 0.0831 14 H2 0.5312 -2.0897 -2.1263 H 1 UNK 0.0648 15 H3 0.0289 -1.0290 -0.0120 H 1 UNK 0.0831 @BOND 1 1 2 ar 2 1 9 ar 3 1 5 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 10 11 3 13 3 12 1 14 7 13 1 15 8 14 1 16 9 15 1 @MOLECULE FDBF02177 16 16 0 0 0 SMALL GASTEIGER @ATOM 1 N -1.1190 0.0630 1.7980 N.pl3 1 UNK -0.3574 2 C -2.6300 -0.4660 -0.0320 C.ar 1 UNK -0.0404 3 C1 -1.3760 -0.5860 0.5680 C.ar 1 UNK 0.0349 4 C2 -0.4120 -1.3380 -0.0620 C.ar 1 UNK 0.0348 5 C3 -0.6350 -1.9800 -1.2610 C.ar 1 UNK -0.0498 6 C4 -1.8890 -1.8610 -1.8600 C.ar 1 UNK -0.0610 7 C5 -2.8870 -1.1040 -1.2450 C.ar 1 UNK -0.0600 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 0.1520 10 H -0.2350 -0.0202 2.2232 H 1 UNK 0.1423 11 H1 -1.8241 0.5980 2.2290 H 1 UNK 0.1423 12 H2 -3.3675 0.0951 0.4221 H 1 UNK 0.0636 13 H3 0.1106 -2.5374 -1.7065 H 1 UNK 0.0625 14 H4 -2.0788 -2.3328 -2.7580 H 1 UNK 0.0618 15 H5 -3.8150 -1.0164 -1.6878 H 1 UNK 0.0618 16 H6 1.7043 -0.8240 0.3361 H 1 UNK 0.1082 @BOND 1 6 5 ar 2 6 7 ar 3 5 4 ar 4 7 2 ar 5 4 9 1 6 4 3 ar 7 2 3 ar 8 9 8 2 9 3 1 1 10 1 10 1 11 1 11 1 12 2 12 1 13 5 13 1 14 6 14 1 15 7 15 1 16 9 16 1 @MOLECULE FDBF02178 14 14 0 0 0 SMALL GASTEIGER @ATOM 1 Br 5.5370 2.3950 -0.6540 Br 1 UNK -0.0503 2 C 4.1220 1.1990 -0.2830 C.ar 1 UNK 0.0179 3 C1 2.8760 1.3850 -0.8830 C.ar 1 UNK -0.0471 4 C2 1.8320 0.5020 -0.6100 C.ar 1 UNK -0.0505 5 C3 2.0320 -0.5670 0.2640 C.ar 1 UNK 0.0142 6 C4 3.2780 -0.7530 0.8640 C.ar 1 UNK -0.0505 7 C5 4.3220 0.1300 0.5900 C.ar 1 UNK -0.0471 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 0.1502 10 H 2.7272 2.1761 -1.5288 H 1 UNK 0.0629 11 H1 0.9109 0.6392 -1.0546 H 1 UNK 0.0625 12 H2 3.4269 -1.5437 1.5103 H 1 UNK 0.0625 13 H3 5.2435 -0.0077 1.0337 H 1 UNK 0.0629 14 H4 0.0220 -1.3469 0.1059 H 1 UNK 0.1081 @BOND 1 3 4 ar 2 3 2 ar 3 1 2 1 4 4 5 ar 5 2 7 ar 6 5 9 1 7 5 6 ar 8 9 8 2 9 7 6 ar 10 3 10 1 11 4 11 1 12 6 12 1 13 7 13 1 14 9 14 1 @MOLECULE FDBF02179 14 14 0 0 0 SMALL GASTEIGER @ATOM 1 N -4.4590 0.0060 -0.8000 N.pl3 1 UNK -0.3579 2 Cl -0.3460 2.7270 0.5510 Cl 1 UNK -0.0834 3 C -1.1290 1.2070 0.2950 C.ar 1 UNK 0.0441 4 C1 -0.4520 -0.0020 0.5140 C.ar 1 UNK -0.0249 5 C2 -1.1320 -1.2090 0.2890 C.ar 1 UNK 0.0441 6 Cl1 -0.3580 -2.7320 0.5460 Cl 1 UNK -0.0834 7 C3 -2.4580 -1.2060 -0.1450 C.ar 1 UNK -0.0226 8 C4 -3.1190 0.0040 -0.3590 C.ar 1 UNK 0.0273 9 C5 -2.4550 1.2100 -0.1390 C.ar 1 UNK -0.0226 10 H -4.9274 -0.8459 -0.9552 H 1 UNK 0.1423 11 H1 -4.9257 0.8593 -0.9526 H 1 UNK 0.1423 12 H2 0.5288 -0.0039 0.8349 H 1 UNK 0.0647 13 H3 -2.9498 -2.0986 -0.3077 H 1 UNK 0.0650 14 H4 -2.9442 2.1048 -0.2971 H 1 UNK 0.0650 @BOND 1 1 8 1 2 2 3 1 3 3 4 ar 4 3 9 ar 5 4 5 ar 6 5 6 1 7 5 7 ar 8 7 8 ar 9 8 9 ar 10 1 10 1 11 1 11 1 12 4 12 1 13 7 13 1 14 9 14 1 @MOLECULE FDBF02180 21 22 0 0 0 SMALL GASTEIGER @ATOM 1 N -0.0420 2.5460 -0.7550 N.ar 1 UNK -0.3332 2 C -1.1610 2.0080 -0.1730 C.ar 1 UNK 0.0686 3 C1 -1.4270 2.8470 0.9060 C.ar 1 UNK 0.0919 4 N1 -0.5010 3.8620 0.9770 N.ar 1 UNK -0.2355 5 C2 0.3130 3.6510 -0.0330 C.ar 1 UNK 0.0968 6 C3 -2.5320 2.5720 1.7300 C.ar 1 UNK -0.0230 7 C4 -3.3270 1.4580 1.4330 C.ar 1 UNK -0.0567 8 C5 -3.0340 0.6350 0.3440 C.ar 1 UNK -0.0594 9 C6 -1.9390 0.8930 -0.4870 C.ar 1 UNK -0.0361 10 C7 -2.8860 3.4230 2.9060 C.3 1 UNK -0.0376 11 C8 0.6370 2.0340 -1.9230 C.3 1 UNK 0.0133 12 H 1.1244 4.2489 -0.2548 H 1 UNK 0.1029 13 H1 -4.1419 1.2421 2.0283 H 1 UNK 0.0621 14 H2 -3.6370 -0.1794 0.1484 H 1 UNK 0.0618 15 H3 -1.7172 0.2881 -1.2932 H 1 UNK 0.0639 16 H4 -2.1827 4.2250 2.9905 H 1 UNK 0.0278 17 H5 -2.8594 2.8300 3.7963 H 1 UNK 0.0278 18 H6 -3.8693 3.8234 2.7734 H 1 UNK 0.0278 19 H7 0.1319 1.1584 -2.2740 H 1 UNK 0.0456 20 H8 1.6462 1.7857 -1.6687 H 1 UNK 0.0456 21 H9 0.6357 2.7786 -2.6914 H 1 UNK 0.0456 @BOND 1 11 1 1 2 1 2 ar 3 1 5 ar 4 9 2 ar 5 9 8 ar 6 2 3 ar 7 5 4 ar 8 8 7 ar 9 3 4 ar 10 3 6 ar 11 7 6 ar 12 6 10 1 13 5 12 1 14 7 13 1 15 8 14 1 16 9 15 1 17 10 16 1 18 10 17 1 19 10 18 1 20 11 19 1 21 11 20 1 22 11 21 1 @MOLECULE FDBF02183 24 25 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.7060 1.0430 -1.5470 C.ar 1 UNK -0.0617 2 C1 1.3860 -0.3050 -1.4500 C.ar 1 UNK -0.0612 3 C2 2.3760 -1.2220 -1.1010 C.ar 1 UNK -0.0540 4 C3 3.6770 -0.7840 -0.8520 C.ar 1 UNK -0.0173 5 C4 3.9870 0.5720 -0.9510 C.ar 1 UNK -0.0540 6 C5 2.9970 1.4900 -1.3010 C.ar 1 UNK -0.0612 7 C6 4.7050 -1.7360 -0.4900 C.ar 1 UNK -0.0090 8 C7 4.9500 -2.0680 0.8450 C.ar 1 UNK 0.0050 9 C8 5.9480 -2.9890 1.1640 C.ar 1 UNK -0.0523 10 C9 6.7020 -3.5810 0.1510 C.ar 1 UNK -0.0611 11 C10 6.4580 -3.2510 -1.1820 C.ar 1 UNK -0.0611 12 C11 5.4610 -2.3300 -1.5020 C.ar 1 UNK -0.0534 13 O 4.9080 -1.3760 3.0810 O.co2 1 UNK -0.5446 14 C12 4.1840 -1.4740 1.9340 C.2 1 UNK 0.0722 15 O1 3.0130 -1.0950 1.8570 O.co2 1 UNK -0.5446 16 H 0.9734 1.7222 -1.8057 H 1 UNK 0.0618 17 H1 0.4225 -0.6253 -1.6349 H 1 UNK 0.0618 18 H2 2.1465 -2.2254 -1.0268 H 1 UNK 0.0624 19 H3 4.9490 0.8963 -0.7653 H 1 UNK 0.0624 20 H4 3.2226 2.4942 -1.3765 H 1 UNK 0.0618 21 H5 6.1286 -3.2325 2.1505 H 1 UNK 0.0624 22 H6 7.4398 -4.2627 0.3875 H 1 UNK 0.0618 23 H7 7.0156 -3.6887 -1.9320 H 1 UNK 0.0618 24 H8 5.2818 -2.0871 -2.4889 H 1 UNK 0.0624 @BOND 1 1 2 ar 2 1 6 ar 3 12 11 ar 4 12 7 ar 5 2 3 ar 6 6 5 ar 7 11 10 ar 8 3 4 ar 9 5 4 ar 10 4 7 1 11 7 8 ar 12 10 9 ar 13 8 9 ar 14 8 14 1 15 15 14 ar 16 14 13 ar 17 1 16 1 18 2 17 1 19 3 18 1 20 5 19 1 21 6 20 1 22 9 21 1 23 10 22 1 24 11 23 1 25 12 24 1 @MOLECULE FDBF02184 24 25 0 0 0 SMALL GASTEIGER @ATOM 1 N -0.0420 2.5460 -0.7550 N.ar 1 UNK -0.3308 2 C -1.1610 2.0080 -0.1730 C.ar 1 UNK 0.0688 3 C1 -1.4270 2.8470 0.9060 C.ar 1 UNK 0.0922 4 N1 -0.5010 3.8620 0.9770 N.ar 1 UNK -0.2323 5 C2 0.3130 3.6510 -0.0330 C.ar 1 UNK 0.1074 6 C3 -2.5320 2.5720 1.7300 C.ar 1 UNK -0.0230 7 C4 -3.3270 1.4580 1.4330 C.ar 1 UNK -0.0567 8 C5 -3.0340 0.6350 0.3440 C.ar 1 UNK -0.0594 9 C6 -1.9390 0.8930 -0.4870 C.ar 1 UNK -0.0360 10 C7 -2.8860 3.4230 2.9060 C.3 1 UNK -0.0376 11 C8 1.4840 4.4800 -0.3880 C.3 1 UNK -0.0063 12 C9 0.6370 2.0340 -1.9230 C.3 1 UNK 0.0135 13 H -4.1419 1.2421 2.0283 H 1 UNK 0.0621 14 H1 -3.6370 -0.1794 0.1484 H 1 UNK 0.0618 15 H2 -1.7172 0.2881 -1.2932 H 1 UNK 0.0639 16 H3 -2.1827 4.2250 2.9905 H 1 UNK 0.0278 17 H4 -2.8594 2.8300 3.7963 H 1 UNK 0.0278 18 H5 -3.8693 3.8234 2.7734 H 1 UNK 0.0278 19 H6 1.9603 4.0719 -1.2549 H 1 UNK 0.0307 20 H7 2.1757 4.4884 0.4283 H 1 UNK 0.0307 21 H8 1.1638 5.4799 -0.5944 H 1 UNK 0.0307 22 H9 0.1319 1.1584 -2.2740 H 1 UNK 0.0456 23 H10 1.6462 1.7857 -1.6687 H 1 UNK 0.0456 24 H11 0.6357 2.7786 -2.6914 H 1 UNK 0.0456 @BOND 1 12 1 1 2 1 2 ar 3 1 5 ar 4 9 2 ar 5 9 8 ar 6 11 5 1 7 2 3 ar 8 5 4 ar 9 8 7 ar 10 3 4 ar 11 3 6 ar 12 7 6 ar 13 6 10 1 14 7 13 1 15 8 14 1 16 9 15 1 17 10 16 1 18 10 17 1 19 10 18 1 20 11 19 1 21 11 20 1 22 11 21 1 23 12 22 1 24 12 23 1 25 12 24 1 @MOLECULE FDBF02185 31 33 0 0 0 SMALL GASTEIGER @ATOM 1 N -0.0420 2.5460 -0.7550 N.ar 1 UNK -0.3257 2 C -1.1610 2.0080 -0.1730 C.ar 1 UNK 0.0692 3 C1 -1.4270 2.8470 0.9060 C.ar 1 UNK 0.0919 4 N1 -0.5010 3.8620 0.9770 N.ar 1 UNK -0.2355 5 C2 0.3130 3.6510 -0.0330 C.ar 1 UNK 0.0974 6 C3 -2.5320 2.5720 1.7300 C.ar 1 UNK -0.0230 7 C4 -3.3270 1.4580 1.4330 C.ar 1 UNK -0.0567 8 C5 -3.0340 0.6350 0.3440 C.ar 1 UNK -0.0594 9 C6 -1.9390 0.8930 -0.4870 C.ar 1 UNK -0.0360 10 C7 -2.8860 3.4230 2.9060 C.3 1 UNK -0.0376 11 C8 0.6370 2.0340 -1.9230 C.3 1 UNK 0.0497 12 C9 1.7060 1.0430 -1.5470 C.ar 1 UNK -0.0277 13 C10 1.3860 -0.3050 -1.4500 C.ar 1 UNK -0.0569 14 C11 2.3760 -1.2220 -1.1010 C.ar 1 UNK -0.0614 15 C12 3.6770 -0.7840 -0.8520 C.ar 1 UNK -0.0617 16 C13 3.9870 0.5720 -0.9510 C.ar 1 UNK -0.0614 17 C14 2.9970 1.4900 -1.3010 C.ar 1 UNK -0.0569 18 H 1.1244 4.2489 -0.2548 H 1 UNK 0.1029 19 H1 -4.1419 1.2421 2.0283 H 1 UNK 0.0621 20 H2 -3.6370 -0.1794 0.1484 H 1 UNK 0.0618 21 H3 -1.7172 0.2881 -1.2932 H 1 UNK 0.0639 22 H4 -2.1827 4.2250 2.9905 H 1 UNK 0.0278 23 H5 -2.8594 2.8300 3.7963 H 1 UNK 0.0278 24 H6 -3.8693 3.8234 2.7734 H 1 UNK 0.0278 25 H7 -0.0771 1.5517 -2.5573 H 1 UNK 0.0542 26 H8 1.1015 2.8544 -2.4290 H 1 UNK 0.0542 27 H9 0.4225 -0.6253 -1.6349 H 1 UNK 0.0621 28 H10 2.1465 -2.2254 -1.0268 H 1 UNK 0.0618 29 H11 4.4099 -1.4635 -0.5946 H 1 UNK 0.0618 30 H12 4.9490 0.8963 -0.7653 H 1 UNK 0.0618 31 H13 3.2226 2.4942 -1.3765 H 1 UNK 0.0621 @BOND 1 11 12 1 2 11 1 1 3 12 13 ar 4 12 17 ar 5 13 14 ar 6 17 16 ar 7 14 15 ar 8 16 15 ar 9 1 2 ar 10 1 5 ar 11 9 2 ar 12 9 8 ar 13 2 3 ar 14 5 4 ar 15 8 7 ar 16 3 4 ar 17 3 6 ar 18 7 6 ar 19 6 10 1 20 5 18 1 21 7 19 1 22 8 20 1 23 9 21 1 24 10 22 1 25 10 23 1 26 10 24 1 27 11 25 1 28 11 26 1 29 13 27 1 30 14 28 1 31 15 29 1 32 16 30 1 33 17 31 1 @MOLECULE FDBF02187 34 36 0 0 0 SMALL GASTEIGER @ATOM 1 N -0.0420 2.5460 -0.7550 N.ar 1 UNK -0.3233 2 C -1.1610 2.0080 -0.1730 C.ar 1 UNK 0.0694 3 C1 -1.4270 2.8470 0.9060 C.ar 1 UNK 0.0922 4 N1 -0.5010 3.8620 0.9770 N.ar 1 UNK -0.2323 5 C2 0.3130 3.6510 -0.0330 C.ar 1 UNK 0.1079 6 C3 -2.5320 2.5720 1.7300 C.ar 1 UNK -0.0230 7 C4 -3.3270 1.4580 1.4330 C.ar 1 UNK -0.0567 8 C5 -3.0340 0.6350 0.3440 C.ar 1 UNK -0.0594 9 C6 -1.9390 0.8930 -0.4870 C.ar 1 UNK -0.0360 10 C7 -2.8860 3.4230 2.9060 C.3 1 UNK -0.0376 11 C8 1.4840 4.4800 -0.3880 C.3 1 UNK -0.0062 12 C9 0.6370 2.0340 -1.9230 C.3 1 UNK 0.0499 13 C10 1.7060 1.0430 -1.5470 C.ar 1 UNK -0.0277 14 C11 1.3860 -0.3050 -1.4500 C.ar 1 UNK -0.0569 15 C12 2.3760 -1.2220 -1.1010 C.ar 1 UNK -0.0614 16 C13 3.6770 -0.7840 -0.8520 C.ar 1 UNK -0.0617 17 C14 3.9870 0.5720 -0.9510 C.ar 1 UNK -0.0614 18 C15 2.9970 1.4900 -1.3010 C.ar 1 UNK -0.0569 19 H -4.1419 1.2421 2.0283 H 1 UNK 0.0621 20 H1 -3.6370 -0.1794 0.1484 H 1 UNK 0.0618 21 H2 -1.7172 0.2881 -1.2932 H 1 UNK 0.0639 22 H3 -2.1827 4.2250 2.9905 H 1 UNK 0.0278 23 H4 -2.8594 2.8300 3.7963 H 1 UNK 0.0278 24 H5 -3.8693 3.8234 2.7734 H 1 UNK 0.0278 25 H6 1.9603 4.0719 -1.2549 H 1 UNK 0.0307 26 H7 2.1757 4.4884 0.4283 H 1 UNK 0.0307 27 H8 1.1638 5.4799 -0.5944 H 1 UNK 0.0307 28 H9 -0.0771 1.5517 -2.5573 H 1 UNK 0.0542 29 H10 1.1015 2.8544 -2.4290 H 1 UNK 0.0542 30 H11 0.4225 -0.6253 -1.6349 H 1 UNK 0.0621 31 H12 2.1465 -2.2254 -1.0268 H 1 UNK 0.0618 32 H13 4.4099 -1.4635 -0.5946 H 1 UNK 0.0618 33 H14 4.9490 0.8963 -0.7653 H 1 UNK 0.0618 34 H15 3.2226 2.4942 -1.3765 H 1 UNK 0.0621 @BOND 1 12 13 1 2 12 1 1 3 13 14 ar 4 13 18 ar 5 14 15 ar 6 18 17 ar 7 15 16 ar 8 17 16 ar 9 1 2 ar 10 1 5 ar 11 9 2 ar 12 9 8 ar 13 11 5 1 14 2 3 ar 15 5 4 ar 16 8 7 ar 17 3 4 ar 18 3 6 ar 19 7 6 ar 20 6 10 1 21 7 19 1 22 8 20 1 23 9 21 1 24 10 22 1 25 10 23 1 26 10 24 1 27 11 25 1 28 11 26 1 29 11 27 1 30 12 28 1 31 12 29 1 32 14 30 1 33 15 31 1 34 16 32 1 35 17 33 1 36 18 34 1 @MOLECULE FDBF02188 30 31 0 0 0 SMALL GASTEIGER @ATOM 1 N -0.0420 2.5460 -0.7550 N.ar 1 UNK -0.3306 2 C -1.1610 2.0080 -0.1730 C.ar 1 UNK 0.0688 3 C1 -1.4270 2.8470 0.9060 C.ar 1 UNK 0.0922 4 N1 -0.5010 3.8620 0.9770 N.ar 1 UNK -0.2320 5 C2 0.3130 3.6510 -0.0330 C.ar 1 UNK 0.1105 6 C3 -2.5320 2.5720 1.7300 C.ar 1 UNK -0.0230 7 C4 -3.3270 1.4580 1.4330 C.ar 1 UNK -0.0567 8 C5 -3.0340 0.6350 0.3440 C.ar 1 UNK -0.0594 9 C6 -1.9390 0.8930 -0.4870 C.ar 1 UNK -0.0360 10 C7 -2.8860 3.4230 2.9060 C.3 1 UNK -0.0376 11 C8 1.4840 4.4800 -0.3880 C.3 1 UNK 0.0054 12 C9 0.6370 2.0340 -1.9230 C.3 1 UNK 0.0135 13 C10 1.1770 5.9900 -0.3400 C.3 1 UNK -0.0491 14 C11 0.0940 6.3950 -1.3270 C.3 1 UNK -0.0649 15 H -4.1419 1.2421 2.0283 H 1 UNK 0.0621 16 H1 -3.6370 -0.1794 0.1484 H 1 UNK 0.0618 17 H2 -1.7172 0.2881 -1.2932 H 1 UNK 0.0639 18 H3 -2.1827 4.2250 2.9905 H 1 UNK 0.0278 19 H4 -2.8594 2.8300 3.7963 H 1 UNK 0.0278 20 H5 -3.8693 3.8234 2.7734 H 1 UNK 0.0278 21 H6 2.2750 4.2689 0.3010 H 1 UNK 0.0343 22 H7 1.7608 4.2371 -1.3926 H 1 UNK 0.0343 23 H8 0.1319 1.1584 -2.2740 H 1 UNK 0.0456 24 H9 1.6462 1.7857 -1.6687 H 1 UNK 0.0456 25 H10 0.6357 2.7786 -2.6914 H 1 UNK 0.0456 26 H11 0.8532 6.2432 0.6479 H 1 UNK 0.0267 27 H12 2.0719 6.5126 -0.6064 H 1 UNK 0.0267 28 H13 -0.8164 5.8871 -1.0859 H 1 UNK 0.0230 29 H14 0.3980 6.1309 -2.3183 H 1 UNK 0.0230 30 H15 -0.0619 7.4521 -1.2715 H 1 UNK 0.0230 @BOND 1 12 1 1 2 14 13 1 3 1 2 ar 4 1 5 ar 5 9 2 ar 6 9 8 ar 7 11 13 1 8 11 5 1 9 2 3 ar 10 5 4 ar 11 8 7 ar 12 3 4 ar 13 3 6 ar 14 7 6 ar 15 6 10 1 16 7 15 1 17 8 16 1 18 9 17 1 19 10 18 1 20 10 19 1 21 10 20 1 22 11 21 1 23 11 22 1 24 12 23 1 25 12 24 1 26 12 25 1 27 13 26 1 28 13 27 1 29 14 28 1 30 14 29 1 31 14 30 1 @MOLECULE FDBF02189 18 19 0 0 0 SMALL GASTEIGER @ATOM 1 N -0.0420 2.5460 -0.7550 N.ar 1 UNK -0.3444 2 C -1.1610 2.0080 -0.1730 C.ar 1 UNK 0.0663 3 C1 -1.4270 2.8470 0.9060 C.ar 1 UNK 0.0917 4 N1 -0.5010 3.8620 0.9770 N.ar 1 UNK -0.2357 5 C2 0.3130 3.6510 -0.0330 C.ar 1 UNK 0.0945 6 C3 -2.5320 2.5720 1.7300 C.ar 1 UNK -0.0230 7 C4 -3.3270 1.4580 1.4330 C.ar 1 UNK -0.0567 8 C5 -3.0340 0.6350 0.3440 C.ar 1 UNK -0.0594 9 C6 -1.9390 0.8930 -0.4870 C.ar 1 UNK -0.0362 10 C7 -2.8860 3.4230 2.9060 C.3 1 UNK -0.0376 11 H 0.4225 2.1986 -1.5505 H 1 UNK 0.1668 12 H1 1.1244 4.2489 -0.2548 H 1 UNK 0.1027 13 H2 -4.1419 1.2421 2.0283 H 1 UNK 0.0621 14 H3 -3.6370 -0.1794 0.1484 H 1 UNK 0.0618 15 H4 -1.7172 0.2881 -1.2932 H 1 UNK 0.0639 16 H5 -2.1827 4.2250 2.9905 H 1 UNK 0.0278 17 H6 -2.8594 2.8300 3.7963 H 1 UNK 0.0278 18 H7 -3.8693 3.8234 2.7734 H 1 UNK 0.0278 @BOND 1 1 2 ar 2 1 5 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 6 10 1 10 7 8 ar 11 8 9 ar 12 1 11 1 13 5 12 1 14 7 13 1 15 8 14 1 16 9 15 1 17 10 16 1 18 10 17 1 19 10 18 1 @MOLECULE FDBF02190 30 32 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 0.2487 3 N 1.2270 0.4670 0.9300 N.am 1 UNK -0.3002 4 C1 1.1080 1.7770 0.2580 C.3 1 UNK 0.0200 5 C2 -0.2780 2.4130 0.4090 C.3 1 UNK 0.0043 6 C3 -1.2840 1.3530 0.1910 C.3 1 UNK 0.0331 7 N1 -2.5610 1.5450 -0.2460 N.4 1 UNK -0.3460 8 C4 -3.2140 0.3320 -0.3060 C.3 1 UNK 0.0498 9 C5 -2.3080 -0.6530 0.1070 C.3 1 UNK 0.0122 10 C6 -1.0840 0.0100 0.4140 C.3 1 UNK 0.0653 11 C7 -2.7430 -1.9950 0.1360 C.3 1 UNK -0.0518 12 C8 -4.0540 -2.3020 -0.2460 C.3 1 UNK -0.0611 13 C9 -4.9310 -1.2990 -0.6520 C.3 1 UNK -0.0598 14 C10 -4.5270 0.0380 -0.6900 C.3 1 UNK -0.0376 15 C11 -3.1430 2.8200 -0.6080 C.3 1 UNK 0.0121 16 C12 2.5530 0.0900 1.3950 C.3 1 UNK 0.0035 17 H 1.8339 2.4413 0.6783 H 1 UNK 0.0468 18 H1 1.2686 1.6125 -0.7870 H 1 UNK 0.0468 19 H2 -0.3864 2.8219 1.3918 H 1 UNK 0.0343 20 H3 -0.4070 3.2040 -0.2999 H 1 UNK 0.0343 21 H4 -2.0998 -2.7440 0.4364 H 1 UNK 0.0624 22 H5 -4.3745 -3.2828 -0.2266 H 1 UNK 0.0618 23 H6 -5.8937 -1.5471 -0.9289 H 1 UNK 0.0618 24 H7 -5.1747 0.7830 -0.9909 H 1 UNK 0.0638 25 H8 -4.1578 2.6747 -0.9144 H 1 UNK 0.0456 26 H9 -2.5855 3.2508 -1.4133 H 1 UNK 0.0456 27 H10 -3.1159 3.4770 0.2361 H 1 UNK 0.0456 28 H11 3.2025 0.9389 1.3470 H 1 UNK 0.0429 29 H12 2.9401 -0.6908 0.7742 H 1 UNK 0.0429 30 H13 2.4916 -0.2554 2.4059 H 1 UNK 0.0429 @BOND 1 14 13 1 2 14 8 1 3 13 12 1 4 15 7 1 5 8 7 1 6 8 9 1 7 7 6 1 8 12 11 1 9 9 11 1 10 9 10 1 11 6 5 1 12 6 10 1 13 4 5 1 14 4 3 1 15 10 2 1 16 2 3 am 17 2 1 2 18 3 16 1 19 4 17 1 20 4 18 1 21 5 19 1 22 5 20 1 23 11 21 1 24 12 22 1 25 13 23 1 26 14 24 1 27 15 25 1 28 15 26 1 29 15 27 1 30 16 28 1 31 16 29 1 32 16 30 1 @MOLECULE FDBF02191 27 29 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 0.2464 3 N 1.2270 0.4670 0.9300 N.am 1 UNK -0.3109 4 C1 1.1080 1.7770 0.2580 C.3 1 UNK 0.0173 5 C2 -0.2780 2.4130 0.4090 C.3 1 UNK 0.0041 6 C3 -1.2840 1.3530 0.1910 C.3 1 UNK 0.0331 7 N1 -2.5610 1.5450 -0.2460 N.4 1 UNK -0.3460 8 C4 -3.2140 0.3320 -0.3060 C.3 1 UNK 0.0498 9 C5 -2.3080 -0.6530 0.1070 C.3 1 UNK 0.0122 10 C6 -1.0840 0.0100 0.4140 C.3 1 UNK 0.0651 11 C7 -2.7430 -1.9950 0.1360 C.3 1 UNK -0.0518 12 C8 -4.0540 -2.3020 -0.2460 C.3 1 UNK -0.0611 13 C9 -4.9310 -1.2990 -0.6520 C.3 1 UNK -0.0598 14 C10 -4.5270 0.0380 -0.6900 C.3 1 UNK -0.0376 15 C11 -3.1430 2.8200 -0.6080 C.3 1 UNK 0.0121 16 H 2.0575 0.2560 1.4148 H 1 UNK 0.1490 17 H1 1.3083 1.6432 -0.7845 H 1 UNK 0.0466 18 H2 1.8111 2.4362 0.7228 H 1 UNK 0.0466 19 H3 -0.4037 3.1896 -0.3162 H 1 UNK 0.0343 20 H4 -0.3899 2.8417 1.3830 H 1 UNK 0.0343 21 H5 -2.0998 -2.7440 0.4364 H 1 UNK 0.0624 22 H6 -4.3745 -3.2828 -0.2266 H 1 UNK 0.0618 23 H7 -5.8937 -1.5471 -0.9289 H 1 UNK 0.0618 24 H8 -5.1747 0.7830 -0.9909 H 1 UNK 0.0638 25 H9 -2.4192 3.5954 -0.4670 H 1 UNK 0.0456 26 H10 -3.9955 3.0112 0.0098 H 1 UNK 0.0456 27 H11 -3.4445 2.7959 -1.6344 H 1 UNK 0.0456 @BOND 1 1 2 2 2 2 3 am 3 2 10 1 4 3 4 1 5 4 5 1 6 5 6 1 7 6 7 1 8 6 10 1 9 7 8 1 10 7 15 1 11 8 9 1 12 8 14 1 13 9 10 1 14 9 11 1 15 11 12 1 16 12 13 1 17 13 14 1 18 3 16 1 19 4 17 1 20 4 18 1 21 5 19 1 22 5 20 1 23 11 21 1 24 12 22 1 25 13 23 1 26 14 24 1 27 15 25 1 28 15 26 1 29 15 27 1 @MOLECULE FDBF02192 39 41 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 0.2752 3 N 0.6100 -1.1220 0.1010 N.ar 1 UNK -0.2257 4 N1 0.4940 0.2370 0.0350 N.ar 1 UNK -0.1758 5 C1 1.5590 0.9710 -0.0350 C.ar 1 UNK 0.0559 6 C2 2.9240 0.4190 -0.0470 C.ar 1 UNK 0.0071 7 C3 3.0470 -0.9640 0.0190 C.ar 1 UNK 0.0495 8 C4 4.3140 -1.5580 0.0120 C.ar 1 UNK -0.0487 9 C5 5.4540 -0.7580 -0.0620 C.ar 1 UNK -0.0610 10 C6 5.3300 0.6280 -0.1280 C.ar 1 UNK -0.0611 11 C7 4.0670 1.2210 -0.1210 C.ar 1 UNK -0.0524 12 N2 -3.2130 -3.2800 -0.3400 N.4 1 UNK 0.2331 13 C8 -2.4980 -2.6260 -1.4410 C.3 1 UNK -0.0302 14 C9 -1.4810 -1.5400 -1.0740 C.3 1 UNK 0.0100 15 C10 -0.6490 -1.8350 0.1770 C.3 1 UNK 0.0614 16 C11 -1.3810 -1.4130 1.4550 C.3 1 UNK -0.0254 17 C12 -2.6180 -2.2360 1.8050 C.3 1 UNK -0.0106 18 C13 -3.6730 -2.3640 0.7040 C.3 1 UNK -0.0321 19 C14 -4.3170 -4.0820 -0.8710 C.3 1 UNK -0.0431 20 H 1.4449 1.9955 -0.0849 H 1 UNK 0.0853 21 H1 4.4046 -2.5848 0.0614 H 1 UNK 0.0625 22 H2 6.3898 -1.1930 -0.0679 H 1 UNK 0.0618 23 H3 6.1750 1.2180 -0.1822 H 1 UNK 0.0618 24 H4 3.9768 2.2479 -0.1703 H 1 UNK 0.0624 25 H5 -2.5387 -3.8886 0.1241 H 1 UNK 0.2030 26 H6 -1.9743 -3.3871 -1.9807 H 1 UNK 0.0815 27 H7 -3.2571 -2.1144 -1.9950 H 1 UNK 0.0815 28 H8 -2.0138 -0.6264 -0.9115 H 1 UNK 0.0338 29 H9 -0.7901 -1.4869 -1.8893 H 1 UNK 0.0338 30 H10 -0.4816 -2.8911 0.2159 H 1 UNK 0.0548 31 H11 -1.6849 -0.3936 1.3397 H 1 UNK 0.0288 32 H12 -0.6883 -1.5682 2.2556 H 1 UNK 0.0288 33 H13 -2.2927 -3.2222 2.0628 H 1 UNK 0.0317 34 H14 -3.0976 -1.7099 2.6038 H 1 UNK 0.0317 35 H15 -4.5808 -2.7399 1.1277 H 1 UNK 0.0814 36 H16 -3.8406 -1.4002 0.2705 H 1 UNK 0.0814 37 H17 -5.0222 -3.4406 -1.3570 H 1 UNK 0.0777 38 H18 -4.7997 -4.5999 -0.0687 H 1 UNK 0.0777 39 H19 -3.9358 -4.7916 -1.5754 H 1 UNK 0.0777 @BOND 1 13 14 1 2 13 12 1 3 14 15 1 4 19 12 1 5 12 18 1 6 10 11 ar 7 10 9 ar 8 11 6 ar 9 9 8 ar 10 6 5 ar 11 6 7 ar 12 5 4 ar 13 8 7 ar 14 7 2 ar 15 4 3 ar 16 2 3 ar 17 2 1 2 18 3 15 1 19 15 16 1 20 18 17 1 21 16 17 1 22 5 20 1 23 8 21 1 24 9 22 1 25 10 23 1 26 11 24 1 27 12 25 1 28 13 26 1 29 13 27 1 30 14 28 1 31 14 29 1 32 15 30 1 33 16 31 1 34 16 32 1 35 17 33 1 36 17 34 1 37 18 35 1 38 18 36 1 39 19 37 1 40 19 38 1 41 19 39 1 @MOLECULE FDBF02193 20 21 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 0.2725 3 N 0.6100 -1.1220 0.1010 N.ar 1 UNK -0.2425 4 N1 0.4940 0.2370 0.0350 N.ar 1 UNK -0.1756 5 C1 1.5590 0.9710 -0.0350 C.ar 1 UNK 0.0662 6 C2 2.9240 0.4190 -0.0470 C.ar 1 UNK 0.0100 7 C3 3.0470 -0.9640 0.0190 C.ar 1 UNK 0.0496 8 C4 4.3140 -1.5580 0.0120 C.ar 1 UNK -0.0487 9 C5 5.4540 -0.7580 -0.0620 C.ar 1 UNK -0.0610 10 C6 5.3300 0.6280 -0.1280 C.ar 1 UNK -0.0611 11 C7 4.0670 1.2210 -0.1210 C.ar 1 UNK -0.0521 12 C8 1.3680 2.4680 -0.1050 C.3 1 UNK -0.0201 13 H -0.2148 -1.6569 0.1536 H 1 UNK 0.1921 14 H1 4.4046 -2.5848 0.0614 H 1 UNK 0.0625 15 H2 6.3898 -1.1930 -0.0679 H 1 UNK 0.0618 16 H3 6.1750 1.2180 -0.1822 H 1 UNK 0.0618 17 H4 3.9768 2.2479 -0.1703 H 1 UNK 0.0624 18 H5 2.3231 2.9473 -0.1587 H 1 UNK 0.0293 19 H6 0.8496 2.8027 0.7692 H 1 UNK 0.0293 20 H7 0.7959 2.7143 -0.9751 H 1 UNK 0.0293 @BOND 1 10 11 ar 2 10 9 ar 3 11 6 ar 4 12 5 1 5 9 8 ar 6 6 5 ar 7 6 7 ar 8 5 4 ar 9 8 7 ar 10 7 2 ar 11 4 3 ar 12 2 3 ar 13 2 1 2 14 3 13 1 15 8 14 1 16 9 15 1 17 10 16 1 18 11 17 1 19 12 18 1 20 12 19 1 21 12 20 1 @MOLECULE FDBF02194 42 44 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 0.2753 3 N 0.6100 -1.1220 0.1010 N.ar 1 UNK -0.2255 4 N1 0.4940 0.2370 0.0350 N.ar 1 UNK -0.1726 5 C1 1.5590 0.9710 -0.0350 C.ar 1 UNK 0.0665 6 C2 2.9240 0.4190 -0.0470 C.ar 1 UNK 0.0100 7 C3 3.0470 -0.9640 0.0190 C.ar 1 UNK 0.0498 8 C4 4.3140 -1.5580 0.0120 C.ar 1 UNK -0.0487 9 C5 5.4540 -0.7580 -0.0620 C.ar 1 UNK -0.0610 10 C6 5.3300 0.6280 -0.1280 C.ar 1 UNK -0.0611 11 C7 4.0670 1.2210 -0.1210 C.ar 1 UNK -0.0521 12 N2 -3.2130 -3.2800 -0.3400 N.4 1 UNK 0.2331 13 C8 -2.4980 -2.6260 -1.4410 C.3 1 UNK -0.0302 14 C9 -1.4810 -1.5400 -1.0740 C.3 1 UNK 0.0100 15 C10 -0.6490 -1.8350 0.1770 C.3 1 UNK 0.0614 16 C11 -1.3810 -1.4130 1.4550 C.3 1 UNK -0.0254 17 C12 -2.6180 -2.2360 1.8050 C.3 1 UNK -0.0106 18 C13 -3.6730 -2.3640 0.7040 C.3 1 UNK -0.0321 19 C14 -4.3170 -4.0820 -0.8710 C.3 1 UNK -0.0431 20 C15 1.3680 2.4680 -0.1050 C.3 1 UNK -0.0201 21 H 4.4046 -2.5848 0.0614 H 1 UNK 0.0625 22 H1 6.3898 -1.1930 -0.0679 H 1 UNK 0.0618 23 H2 6.1750 1.2180 -0.1822 H 1 UNK 0.0618 24 H3 3.9768 2.2479 -0.1703 H 1 UNK 0.0624 25 H4 -2.5387 -3.8886 0.1241 H 1 UNK 0.2030 26 H5 -1.9743 -3.3871 -1.9807 H 1 UNK 0.0815 27 H6 -3.2571 -2.1144 -1.9950 H 1 UNK 0.0815 28 H7 -2.0138 -0.6264 -0.9115 H 1 UNK 0.0338 29 H8 -0.7901 -1.4869 -1.8893 H 1 UNK 0.0338 30 H9 -0.4816 -2.8911 0.2159 H 1 UNK 0.0548 31 H10 -1.6849 -0.3936 1.3397 H 1 UNK 0.0288 32 H11 -0.6883 -1.5682 2.2556 H 1 UNK 0.0288 33 H12 -2.2927 -3.2222 2.0628 H 1 UNK 0.0317 34 H13 -3.0976 -1.7099 2.6038 H 1 UNK 0.0317 35 H14 -4.5808 -2.7399 1.1277 H 1 UNK 0.0814 36 H15 -3.8406 -1.4002 0.2705 H 1 UNK 0.0814 37 H16 -5.0222 -3.4406 -1.3570 H 1 UNK 0.0777 38 H17 -4.7997 -4.5999 -0.0687 H 1 UNK 0.0777 39 H18 -3.9358 -4.7916 -1.5754 H 1 UNK 0.0777 40 H19 2.3231 2.9473 -0.1587 H 1 UNK 0.0293 41 H20 0.8496 2.8027 0.7692 H 1 UNK 0.0293 42 H21 0.7959 2.7143 -0.9751 H 1 UNK 0.0293 @BOND 1 13 14 1 2 13 12 1 3 14 15 1 4 19 12 1 5 12 18 1 6 10 11 ar 7 10 9 ar 8 11 6 ar 9 20 5 1 10 9 8 ar 11 6 5 ar 12 6 7 ar 13 5 4 ar 14 8 7 ar 15 7 2 ar 16 4 3 ar 17 2 3 ar 18 2 1 2 19 3 15 1 20 15 16 1 21 18 17 1 22 16 17 1 23 8 21 1 24 9 22 1 25 10 23 1 26 11 24 1 27 12 25 1 28 13 26 1 29 13 27 1 30 14 28 1 31 14 29 1 32 15 30 1 33 16 31 1 34 16 32 1 35 17 33 1 36 17 34 1 37 18 35 1 38 18 36 1 39 19 37 1 40 19 38 1 41 19 39 1 42 20 40 1 43 20 41 1 44 20 42 1 @MOLECULE FDBF02195 17 18 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 0.2724 3 N 0.6100 -1.1220 0.1010 N.ar 1 UNK -0.2427 4 N1 0.4940 0.2370 0.0350 N.ar 1 UNK -0.1788 5 C1 1.5590 0.9710 -0.0350 C.ar 1 UNK 0.0557 6 C2 2.9240 0.4190 -0.0470 C.ar 1 UNK 0.0071 7 C3 3.0470 -0.9640 0.0190 C.ar 1 UNK 0.0493 8 C4 4.3140 -1.5580 0.0120 C.ar 1 UNK -0.0488 9 C5 5.4540 -0.7580 -0.0620 C.ar 1 UNK -0.0610 10 C6 5.3300 0.6280 -0.1280 C.ar 1 UNK -0.0611 11 C7 4.0670 1.2210 -0.1210 C.ar 1 UNK -0.0524 12 H -0.2148 -1.6569 0.1536 H 1 UNK 0.1921 13 H1 1.4449 1.9955 -0.0849 H 1 UNK 0.0853 14 H2 4.4046 -2.5848 0.0614 H 1 UNK 0.0625 15 H3 6.3898 -1.1930 -0.0679 H 1 UNK 0.0618 16 H4 6.1750 1.2180 -0.1822 H 1 UNK 0.0618 17 H5 3.9768 2.2479 -0.1703 H 1 UNK 0.0624 @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 11 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar 12 10 11 ar 13 3 12 1 14 5 13 1 15 8 14 1 16 9 15 1 17 10 16 1 18 11 17 1 @MOLECULE FDBF02196 24 24 0 0 0 SMALL GASTEIGER @ATOM 1 N -3.2130 -3.2800 -0.3400 N.4 1 UNK 0.2331 2 C -2.4980 -2.6260 -1.4410 C.3 1 UNK -0.0322 3 C1 -1.4810 -1.5400 -1.0740 C.3 1 UNK -0.0125 4 C2 -0.6490 -1.8350 0.1770 C.3 1 UNK -0.0481 5 C3 -1.3810 -1.4130 1.4550 C.3 1 UNK -0.0481 6 C4 -2.6180 -2.2360 1.8050 C.3 1 UNK -0.0125 7 C5 -3.6730 -2.3640 0.7040 C.3 1 UNK -0.0322 8 C6 -4.3170 -4.0820 -0.8710 C.3 1 UNK -0.0431 9 H -2.5387 -3.8886 0.1241 H 1 UNK 0.2030 10 H1 -3.2311 -2.1772 -2.0782 H 1 UNK 0.0814 11 H2 -1.9175 -3.4040 -1.8911 H 1 UNK 0.0814 12 H3 -2.0138 -0.6264 -0.9115 H 1 UNK 0.0317 13 H4 -0.7901 -1.4869 -1.8893 H 1 UNK 0.0317 14 H5 0.2751 -1.2994 0.1134 H 1 UNK 0.0267 15 H6 -0.4774 -2.8901 0.2231 H 1 UNK 0.0267 16 H7 -1.6849 -0.3936 1.3397 H 1 UNK 0.0267 17 H8 -0.6883 -1.5682 2.2556 H 1 UNK 0.0267 18 H9 -3.0843 -1.7810 2.6538 H 1 UNK 0.0317 19 H10 -2.2627 -3.2299 1.9805 H 1 UNK 0.0317 20 H11 -4.5808 -2.7399 1.1277 H 1 UNK 0.0814 21 H12 -3.8406 -1.4002 0.2705 H 1 UNK 0.0814 22 H13 -5.0222 -3.4406 -1.3570 H 1 UNK 0.0777 23 H14 -4.7997 -4.5999 -0.0687 H 1 UNK 0.0777 24 H15 -3.9358 -4.7916 -1.5754 H 1 UNK 0.0777 @BOND 1 1 2 1 2 1 7 1 3 1 8 1 4 2 3 1 5 3 4 1 6 4 5 1 7 5 6 1 8 6 7 1 9 1 9 1 10 2 10 1 11 2 11 1 12 3 12 1 13 3 13 1 14 4 14 1 15 4 15 1 16 5 16 1 17 5 17 1 18 6 18 1 19 6 19 1 20 7 20 1 21 7 21 1 22 8 22 1 23 8 23 1 24 8 24 1 @MOLECULE FDBF02197 20 21 0 0 0 SMALL GASTEIGER @ATOM 1 O -2.0410 -2.3230 -2.4110 O.2 1 UNK -0.2752 2 C -1.6340 -1.4850 -1.6380 C.2 1 UNK 0.2213 3 N -2.2130 -0.8070 -0.6150 N.am 1 UNK -0.2709 4 C1 -1.0250 -0.0620 -0.2200 C.3 1 UNK 0.0280 5 C2 -0.2920 -0.7950 -1.3530 C.3 1 UNK 0.0406 6 F -7.0850 -1.4760 1.9030 F 1 UNK -0.2055 7 C3 -5.9040 -1.3130 1.2930 C.ar 1 UNK 0.1235 8 C4 -5.5380 -2.1590 0.2460 C.ar 1 UNK -0.0247 9 C5 -4.3080 -1.9900 -0.3910 C.ar 1 UNK -0.0376 10 C6 -3.4290 -0.9730 0.0120 C.ar 1 UNK 0.0364 11 C7 -3.8100 -0.1300 1.0670 C.ar 1 UNK -0.0376 12 C8 -5.0400 -0.2980 1.7040 C.ar 1 UNK -0.0247 13 H -1.0981 0.9982 -0.3450 H 1 UNK 0.0473 14 H1 -0.6617 -0.0639 0.7864 H 1 UNK 0.0473 15 H2 0.0671 -0.1648 -2.1396 H 1 UNK 0.0374 16 H3 0.6118 -1.3441 -1.1902 H 1 UNK 0.0374 17 H4 -6.1772 -2.9102 -0.0576 H 1 UNK 0.0647 18 H5 -4.0424 -2.6185 -1.1653 H 1 UNK 0.0637 19 H6 -3.1739 0.6220 1.3750 H 1 UNK 0.0637 20 H7 -5.3103 0.3282 2.4785 H 1 UNK 0.0647 @BOND 1 1 2 2 2 2 5 1 3 2 3 am 4 5 4 1 5 3 4 1 6 3 10 1 7 9 10 ar 8 9 8 ar 9 10 11 ar 10 8 7 ar 11 11 12 ar 12 7 12 ar 13 7 6 1 14 4 13 1 15 4 14 1 16 5 15 1 17 5 16 1 18 8 17 1 19 9 18 1 20 11 19 1 21 12 20 1 @MOLECULE FDBF02198 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.8230 -1.7590 -0.9660 C.3 1 UNK -0.0527 2 O -2.0410 -2.3230 -2.4110 O.2 1 UNK -0.2755 3 C1 -1.6340 -1.4850 -1.6380 C.2 1 UNK 0.2174 4 N -2.2130 -0.8070 -0.6150 N.am 1 UNK -0.3143 5 C2 -1.0250 -0.0620 -0.2200 C.3 1 UNK 0.0224 6 C3 -0.2920 -0.7950 -1.3530 C.3 1 UNK 0.0482 7 H 1.2410 -2.1940 -1.8497 H 1 UNK 0.0237 8 H1 0.4256 -2.5318 -0.3417 H 1 UNK 0.0237 9 H2 1.5852 -1.2280 -0.4349 H 1 UNK 0.0237 10 H3 -3.1306 -0.8157 -0.2584 H 1 UNK 0.1487 11 H4 -1.0981 0.9982 -0.3450 H 1 UNK 0.0469 12 H5 -0.6617 -0.0639 0.7864 H 1 UNK 0.0469 13 H6 0.2684 -0.2481 -2.0822 H 1 UNK 0.0407 @BOND 1 2 3 2 2 3 6 1 3 3 4 am 4 6 1 1 5 6 5 1 6 4 5 1 7 1 7 1 8 1 8 1 9 1 9 1 10 4 10 1 11 5 11 1 12 5 12 1 13 6 13 1 @MOLECULE FDBF02199 21 22 0 0 0 SMALL GASTEIGER @ATOM 1 O -2.0410 -2.3230 -2.4110 O.2 1 UNK -0.2757 2 C -1.6340 -1.4850 -1.6380 C.2 1 UNK 0.2156 3 N -2.2130 -0.8070 -0.6150 N.am 1 UNK -0.3080 4 C1 -1.0250 -0.0620 -0.2200 C.3 1 UNK 0.0566 5 C2 -0.2920 -0.7950 -1.3530 C.3 1 UNK 0.0465 6 C3 -1.1450 1.4690 -0.2410 C.ar 1 UNK -0.0265 7 C4 -0.8210 2.2240 0.8950 C.ar 1 UNK -0.0533 8 C5 -0.9290 3.6150 0.8750 C.ar 1 UNK -0.0199 9 C6 -1.3620 4.2650 -0.2800 C.ar 1 UNK 0.1169 10 C7 -1.6870 3.5240 -1.4170 C.ar 1 UNK -0.0199 11 C8 -1.5790 2.1330 -1.3970 C.ar 1 UNK -0.0533 12 O1 -1.4680 5.6220 -0.2990 O.3 1 UNK -0.5068 13 H -3.1306 -0.8157 -0.2584 H 1 UNK 0.1493 14 H1 -0.6216 -0.0699 0.7710 H 1 UNK 0.0553 15 H2 0.0671 -0.1648 -2.1396 H 1 UNK 0.0380 16 H3 0.6118 -1.3441 -1.1902 H 1 UNK 0.0380 17 H4 -0.5003 1.7474 1.7523 H 1 UNK 0.0622 18 H5 -0.6882 4.1630 1.7157 H 1 UNK 0.0654 19 H6 -2.0071 4.0046 -2.2723 H 1 UNK 0.0654 20 H7 -1.8205 1.5886 -2.2398 H 1 UNK 0.0622 21 H8 -1.7590 6.0584 -1.0754 H 1 UNK 0.2921 @BOND 1 1 2 2 2 2 5 1 3 2 3 am 4 10 11 ar 5 10 9 ar 6 11 6 ar 7 5 4 1 8 3 4 1 9 12 9 1 10 9 8 ar 11 6 4 1 12 6 7 ar 13 8 7 ar 14 3 13 1 15 4 14 1 16 5 15 1 17 5 16 1 18 7 17 1 19 8 18 1 20 10 19 1 21 11 20 1 22 12 21 1 @MOLECULE FDBF02200 16 16 0 0 0 SMALL GASTEIGER @ATOM 1 F 7.9960 0.9110 0.9710 F 1 UNK -0.2055 2 C 6.8710 0.2440 0.6800 C.ar 1 UNK 0.1234 3 C1 6.6380 -0.1960 -0.6220 C.ar 1 UNK -0.0261 4 C2 5.4660 -0.8910 -0.9250 C.ar 1 UNK -0.0537 5 C3 4.5450 -1.1350 0.0800 C.ar 1 UNK -0.0220 6 C4 4.7620 -0.7050 1.3790 C.ar 1 UNK -0.0537 7 C5 5.9330 -0.0110 1.6810 C.ar 1 UNK -0.0261 8 C6 3.2760 -1.8880 -0.2470 C.3 1 UNK 0.0692 9 O 2.8880 -2.6240 0.9140 O.3 1 UNK -0.3904 10 H 7.3322 -0.0079 -1.3621 H 1 UNK 0.0646 11 H1 5.2879 -1.2193 -1.8870 H 1 UNK 0.0622 12 H2 4.0645 -0.8963 2.1151 H 1 UNK 0.0622 13 H3 6.1060 0.3141 2.6451 H 1 UNK 0.0646 14 H4 3.4519 -2.5599 -1.0609 H 1 UNK 0.0607 15 H5 2.5018 -1.2061 -0.5308 H 1 UNK 0.0607 16 H6 3.5979 -3.2375 1.1601 H 1 UNK 0.2098 @BOND 1 4 3 ar 2 4 5 ar 3 3 2 ar 4 8 5 1 5 8 9 1 6 5 6 ar 7 2 1 1 8 2 7 ar 9 6 7 ar 10 3 10 1 11 4 11 1 12 6 12 1 13 7 13 1 14 8 14 1 15 8 15 1 16 9 16 1 @MOLECULE FDBF02201 23 24 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.8230 -1.7590 -0.9660 C.3 1 UNK -0.0526 2 O -2.0410 -2.3230 -2.4110 O.2 1 UNK -0.2749 3 C1 -1.6340 -1.4850 -1.6380 C.2 1 UNK 0.2241 4 N -2.2130 -0.8070 -0.6150 N.am 1 UNK -0.2704 5 C2 -1.0250 -0.0620 -0.2200 C.3 1 UNK 0.0306 6 C3 -0.2920 -0.7950 -1.3530 C.3 1 UNK 0.0494 7 F -7.0850 -1.4760 1.9030 F 1 UNK -0.2055 8 C4 -5.9040 -1.3130 1.2930 C.ar 1 UNK 0.1235 9 C5 -5.5380 -2.1590 0.2460 C.ar 1 UNK -0.0247 10 C6 -4.3080 -1.9900 -0.3910 C.ar 1 UNK -0.0376 11 C7 -3.4290 -0.9730 0.0120 C.ar 1 UNK 0.0365 12 C8 -3.8100 -0.1300 1.0670 C.ar 1 UNK -0.0376 13 C9 -5.0400 -0.2980 1.7040 C.ar 1 UNK -0.0247 14 H 1.2410 -2.1940 -1.8497 H 1 UNK 0.0237 15 H1 0.4256 -2.5318 -0.3417 H 1 UNK 0.0237 16 H2 1.5852 -1.2280 -0.4349 H 1 UNK 0.0237 17 H3 -1.0981 0.9982 -0.3450 H 1 UNK 0.0476 18 H4 -0.6617 -0.0639 0.7864 H 1 UNK 0.0476 19 H5 0.2684 -0.2481 -2.0822 H 1 UNK 0.0407 20 H6 -6.1772 -2.9102 -0.0576 H 1 UNK 0.0647 21 H7 -4.0424 -2.6185 -1.1653 H 1 UNK 0.0637 22 H8 -3.1739 0.6220 1.3750 H 1 UNK 0.0637 23 H9 -5.3103 0.3282 2.4785 H 1 UNK 0.0647 @BOND 1 2 3 2 2 3 6 1 3 3 4 am 4 6 1 1 5 6 5 1 6 4 5 1 7 4 11 1 8 10 11 ar 9 10 9 ar 10 11 12 ar 11 9 8 ar 12 12 13 ar 13 8 13 ar 14 8 7 1 15 1 14 1 16 1 15 1 17 1 16 1 18 5 17 1 19 5 18 1 20 6 19 1 21 9 20 1 22 10 21 1 23 12 22 1 24 13 23 1 @MOLECULE FDBF02202 19 19 0 0 0 SMALL GASTEIGER @ATOM 1 F 7.9960 0.9110 0.9710 F 1 UNK -0.2055 2 C 6.8710 0.2440 0.6800 C.ar 1 UNK 0.1234 3 C1 6.6380 -0.1960 -0.6220 C.ar 1 UNK -0.0261 4 C2 5.4660 -0.8910 -0.9250 C.ar 1 UNK -0.0534 5 C3 4.5450 -1.1350 0.0800 C.ar 1 UNK -0.0192 6 C4 4.7620 -0.7050 1.3790 C.ar 1 UNK -0.0534 7 C5 5.9330 -0.0110 1.6810 C.ar 1 UNK -0.0261 8 C6 3.2760 -1.8880 -0.2470 C.3 1 UNK 0.0774 9 O 2.8880 -2.6240 0.9140 O.3 1 UNK -0.3875 10 C7 2.1100 -0.9850 -0.6760 C.3 1 UNK -0.0348 11 H 7.3322 -0.0079 -1.3621 H 1 UNK 0.0646 12 H1 5.2879 -1.2193 -1.8870 H 1 UNK 0.0622 13 H2 4.0645 -0.8963 2.1151 H 1 UNK 0.0622 14 H3 6.1060 0.3141 2.6451 H 1 UNK 0.0646 15 H4 3.4887 -2.5232 -1.0814 H 1 UNK 0.0641 16 H5 2.7061 -2.0084 1.6412 H 1 UNK 0.2102 17 H6 1.8554 -0.3255 0.1272 H 1 UNK 0.0258 18 H7 1.2627 -1.5899 -0.9231 H 1 UNK 0.0258 19 H8 2.3996 -0.4105 -1.5310 H 1 UNK 0.0258 @BOND 1 4 3 ar 2 4 5 ar 3 10 8 1 4 3 2 ar 5 8 5 1 6 8 9 1 7 5 6 ar 8 2 1 1 9 2 7 ar 10 6 7 ar 11 3 11 1 12 4 12 1 13 6 13 1 14 7 14 1 15 8 15 1 16 9 16 1 17 10 17 1 18 10 18 1 19 10 19 1 @MOLECULE FDBF02203 31 33 0 0 0 SMALL GASTEIGER @ATOM 1 O -2.0410 -2.3230 -2.4110 O.2 1 UNK -0.2752 2 C -1.6340 -1.4850 -1.6380 C.2 1 UNK 0.2224 3 N -2.2130 -0.8070 -0.6150 N.am 1 UNK -0.2635 4 C1 -1.0250 -0.0620 -0.2200 C.3 1 UNK 0.0642 5 C2 -0.2920 -0.7950 -1.3530 C.3 1 UNK 0.0476 6 F -7.0850 -1.4760 1.9030 F 1 UNK -0.2055 7 C3 -5.9040 -1.3130 1.2930 C.ar 1 UNK 0.1235 8 C4 -5.5380 -2.1590 0.2460 C.ar 1 UNK -0.0247 9 C5 -4.3080 -1.9900 -0.3910 C.ar 1 UNK -0.0375 10 C6 -3.4290 -0.9730 0.0120 C.ar 1 UNK 0.0371 11 C7 -3.8100 -0.1300 1.0670 C.ar 1 UNK -0.0375 12 C8 -5.0400 -0.2980 1.7040 C.ar 1 UNK -0.0247 13 C9 -1.1450 1.4690 -0.2410 C.ar 1 UNK -0.0260 14 C10 -0.8210 2.2240 0.8950 C.ar 1 UNK -0.0533 15 C11 -0.9290 3.6150 0.8750 C.ar 1 UNK -0.0199 16 C12 -1.3620 4.2650 -0.2800 C.ar 1 UNK 0.1169 17 C13 -1.6870 3.5240 -1.4170 C.ar 1 UNK -0.0199 18 C14 -1.5790 2.1330 -1.3970 C.ar 1 UNK -0.0533 19 O1 -1.4680 5.6220 -0.2990 O.3 1 UNK -0.5068 20 H -0.6216 -0.0699 0.7710 H 1 UNK 0.0559 21 H1 0.0671 -0.1648 -2.1396 H 1 UNK 0.0380 22 H2 0.6118 -1.3441 -1.1902 H 1 UNK 0.0380 23 H3 -6.1772 -2.9102 -0.0576 H 1 UNK 0.0647 24 H4 -4.0424 -2.6185 -1.1653 H 1 UNK 0.0637 25 H5 -3.1739 0.6220 1.3750 H 1 UNK 0.0637 26 H6 -5.3103 0.3282 2.4785 H 1 UNK 0.0647 27 H7 -0.5003 1.7474 1.7523 H 1 UNK 0.0622 28 H8 -0.6882 4.1630 1.7157 H 1 UNK 0.0654 29 H9 -2.0071 4.0046 -2.2723 H 1 UNK 0.0654 30 H10 -1.8205 1.5886 -2.2398 H 1 UNK 0.0622 31 H11 -1.7590 6.0584 -1.0754 H 1 UNK 0.2921 @BOND 1 1 2 2 2 2 5 1 3 2 3 am 4 17 18 ar 5 17 16 ar 6 18 13 ar 7 5 4 1 8 3 4 1 9 3 10 1 10 9 10 ar 11 9 8 ar 12 19 16 1 13 16 15 ar 14 13 4 1 15 13 14 ar 16 10 11 ar 17 8 7 ar 18 15 14 ar 19 11 12 ar 20 7 12 ar 21 7 6 1 22 4 20 1 23 5 21 1 24 5 22 1 25 8 23 1 26 9 24 1 27 11 25 1 28 12 26 1 29 14 27 1 30 15 28 1 31 17 29 1 32 18 30 1 33 19 31 1 @MOLECULE FDBF02204 24 25 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.8230 -1.7590 -0.9660 C.3 1 UNK -0.0521 2 O -2.0410 -2.3230 -2.4110 O.2 1 UNK -0.2754 3 C1 -1.6340 -1.4850 -1.6380 C.2 1 UNK 0.2184 4 N -2.2130 -0.8070 -0.6150 N.am 1 UNK -0.3075 5 C2 -1.0250 -0.0620 -0.2200 C.3 1 UNK 0.0591 6 C3 -0.2920 -0.7950 -1.3530 C.3 1 UNK 0.0552 7 C4 -1.1450 1.4690 -0.2410 C.ar 1 UNK -0.0263 8 C5 -0.8210 2.2240 0.8950 C.ar 1 UNK -0.0533 9 C6 -0.9290 3.6150 0.8750 C.ar 1 UNK -0.0199 10 C7 -1.3620 4.2650 -0.2800 C.ar 1 UNK 0.1169 11 C8 -1.6870 3.5240 -1.4170 C.ar 1 UNK -0.0199 12 C9 -1.5790 2.1330 -1.3970 C.ar 1 UNK -0.0533 13 O1 -1.4680 5.6220 -0.2990 O.3 1 UNK -0.5068 14 H 1.2410 -2.1940 -1.8497 H 1 UNK 0.0238 15 H1 0.4256 -2.5318 -0.3417 H 1 UNK 0.0238 16 H2 1.5852 -1.2280 -0.4349 H 1 UNK 0.0238 17 H3 -3.1306 -0.8157 -0.2584 H 1 UNK 0.1493 18 H4 -0.6216 -0.0699 0.7710 H 1 UNK 0.0556 19 H5 0.2684 -0.2481 -2.0822 H 1 UNK 0.0413 20 H6 -0.5003 1.7474 1.7523 H 1 UNK 0.0622 21 H7 -0.6882 4.1630 1.7157 H 1 UNK 0.0654 22 H8 -2.0071 4.0046 -2.2723 H 1 UNK 0.0654 23 H9 -1.8205 1.5886 -2.2398 H 1 UNK 0.0622 24 H10 -1.7590 6.0584 -1.0754 H 1 UNK 0.2921 @BOND 1 2 3 2 2 3 6 1 3 3 4 am 4 11 12 ar 5 11 10 ar 6 12 7 ar 7 6 1 1 8 6 5 1 9 4 5 1 10 13 10 1 11 10 9 ar 12 7 5 1 13 7 8 ar 14 9 8 ar 15 1 14 1 16 1 15 1 17 1 16 1 18 4 17 1 19 5 18 1 20 6 19 1 21 8 20 1 22 9 21 1 23 11 22 1 24 12 23 1 25 13 24 1 @MOLECULE FDBF02205 16 16 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.8230 -1.7590 -0.9660 C.3 1 UNK -0.0433 2 O -2.0410 -2.3230 -2.4110 O.2 1 UNK -0.2755 3 C1 -1.6340 -1.4850 -1.6380 C.2 1 UNK 0.2176 4 N -2.2130 -0.8070 -0.6150 N.am 1 UNK -0.3143 5 C2 -1.0250 -0.0620 -0.2200 C.3 1 UNK 0.0227 6 C3 -0.2920 -0.7950 -1.3530 C.3 1 UNK 0.0508 7 C4 2.1100 -0.9850 -0.6760 C.3 1 UNK -0.0645 8 H 0.9950 -2.4427 -1.7709 H 1 UNK 0.0270 9 H1 0.5321 -2.2964 -0.0877 H 1 UNK 0.0270 10 H2 -3.1306 -0.8157 -0.2584 H 1 UNK 0.1487 11 H3 -1.0981 0.9982 -0.3450 H 1 UNK 0.0469 12 H4 -0.6617 -0.0639 0.7864 H 1 UNK 0.0469 13 H5 0.2684 -0.2481 -2.0822 H 1 UNK 0.0409 14 H6 2.4064 -0.4451 -1.5510 H 1 UNK 0.0230 15 H7 2.8841 -1.6705 -0.4006 H 1 UNK 0.0230 16 H8 1.9399 -0.2980 0.1265 H 1 UNK 0.0230 @BOND 1 2 3 2 2 3 6 1 3 3 4 am 4 6 1 1 5 6 5 1 6 1 7 1 7 4 5 1 8 1 8 1 9 1 9 1 10 4 10 1 11 5 11 1 12 5 12 1 13 6 13 1 14 7 14 1 15 7 15 1 16 7 16 1 @MOLECULE FDBF02206 34 36 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.8230 -1.7590 -0.9660 C.3 1 UNK -0.0520 2 O -2.0410 -2.3230 -2.4110 O.2 1 UNK -0.2749 3 C1 -1.6340 -1.4850 -1.6380 C.2 1 UNK 0.2253 4 N -2.2130 -0.8070 -0.6150 N.am 1 UNK -0.2630 5 C2 -1.0250 -0.0620 -0.2200 C.3 1 UNK 0.0668 6 C3 -0.2920 -0.7950 -1.3530 C.3 1 UNK 0.0563 7 F -7.0850 -1.4760 1.9030 F 1 UNK -0.2055 8 C4 -5.9040 -1.3130 1.2930 C.ar 1 UNK 0.1235 9 C5 -5.5380 -2.1590 0.2460 C.ar 1 UNK -0.0247 10 C6 -4.3080 -1.9900 -0.3910 C.ar 1 UNK -0.0375 11 C7 -3.4290 -0.9730 0.0120 C.ar 1 UNK 0.0371 12 C8 -3.8100 -0.1300 1.0670 C.ar 1 UNK -0.0375 13 C9 -5.0400 -0.2980 1.7040 C.ar 1 UNK -0.0247 14 C10 -1.1450 1.4690 -0.2410 C.ar 1 UNK -0.0257 15 C11 -0.8210 2.2240 0.8950 C.ar 1 UNK -0.0533 16 C12 -0.9290 3.6150 0.8750 C.ar 1 UNK -0.0199 17 C13 -1.3620 4.2650 -0.2800 C.ar 1 UNK 0.1169 18 C14 -1.6870 3.5240 -1.4170 C.ar 1 UNK -0.0199 19 C15 -1.5790 2.1330 -1.3970 C.ar 1 UNK -0.0533 20 O1 -1.4680 5.6220 -0.2990 O.3 1 UNK -0.5068 21 H 1.2410 -2.1940 -1.8497 H 1 UNK 0.0238 22 H1 0.4256 -2.5318 -0.3417 H 1 UNK 0.0238 23 H2 1.5852 -1.2280 -0.4349 H 1 UNK 0.0238 24 H3 -0.6216 -0.0699 0.7710 H 1 UNK 0.0561 25 H4 0.2684 -0.2481 -2.0822 H 1 UNK 0.0413 26 H5 -6.1772 -2.9102 -0.0576 H 1 UNK 0.0647 27 H6 -4.0424 -2.6185 -1.1653 H 1 UNK 0.0637 28 H7 -3.1739 0.6220 1.3750 H 1 UNK 0.0637 29 H8 -5.3103 0.3282 2.4785 H 1 UNK 0.0647 30 H9 -0.5003 1.7474 1.7523 H 1 UNK 0.0622 31 H10 -0.6882 4.1630 1.7157 H 1 UNK 0.0654 32 H11 -2.0071 4.0046 -2.2723 H 1 UNK 0.0654 33 H12 -1.8205 1.5886 -2.2398 H 1 UNK 0.0622 34 H13 -1.7590 6.0584 -1.0754 H 1 UNK 0.2921 @BOND 1 2 3 2 2 3 6 1 3 3 4 am 4 18 19 ar 5 18 17 ar 6 19 14 ar 7 6 1 1 8 6 5 1 9 4 5 1 10 4 11 1 11 10 11 ar 12 10 9 ar 13 20 17 1 14 17 16 ar 15 14 5 1 16 14 15 ar 17 11 12 ar 18 9 8 ar 19 16 15 ar 20 12 13 ar 21 8 13 ar 22 8 7 1 23 1 21 1 24 1 22 1 25 1 23 1 26 5 24 1 27 6 25 1 28 9 26 1 29 10 27 1 30 12 28 1 31 13 29 1 32 15 30 1 33 16 31 1 34 18 32 1 35 19 33 1 36 20 34 1 @MOLECULE FDBF02207 27 28 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.8230 -1.7590 -0.9660 C.3 1 UNK -0.0427 2 O -2.0410 -2.3230 -2.4110 O.2 1 UNK -0.2754 3 C1 -1.6340 -1.4850 -1.6380 C.2 1 UNK 0.2187 4 N -2.2130 -0.8070 -0.6150 N.am 1 UNK -0.3075 5 C2 -1.0250 -0.0620 -0.2200 C.3 1 UNK 0.0594 6 C3 -0.2920 -0.7950 -1.3530 C.3 1 UNK 0.0577 7 C4 2.1100 -0.9850 -0.6760 C.3 1 UNK -0.0645 8 C5 -1.1450 1.4690 -0.2410 C.ar 1 UNK -0.0263 9 C6 -0.8210 2.2240 0.8950 C.ar 1 UNK -0.0533 10 C7 -0.9290 3.6150 0.8750 C.ar 1 UNK -0.0199 11 C8 -1.3620 4.2650 -0.2800 C.ar 1 UNK 0.1169 12 C9 -1.6870 3.5240 -1.4170 C.ar 1 UNK -0.0199 13 C10 -1.5790 2.1330 -1.3970 C.ar 1 UNK -0.0533 14 O1 -1.4680 5.6220 -0.2990 O.3 1 UNK -0.5068 15 H 0.9950 -2.4427 -1.7709 H 1 UNK 0.0271 16 H1 0.5321 -2.2964 -0.0877 H 1 UNK 0.0271 17 H2 -3.1306 -0.8157 -0.2584 H 1 UNK 0.1493 18 H3 -0.6216 -0.0699 0.7710 H 1 UNK 0.0556 19 H4 0.2684 -0.2481 -2.0822 H 1 UNK 0.0416 20 H5 2.4064 -0.4451 -1.5510 H 1 UNK 0.0230 21 H6 2.8841 -1.6705 -0.4006 H 1 UNK 0.0230 22 H7 1.9399 -0.2980 0.1265 H 1 UNK 0.0230 23 H8 -0.5003 1.7474 1.7523 H 1 UNK 0.0622 24 H9 -0.6882 4.1630 1.7157 H 1 UNK 0.0654 25 H10 -2.0071 4.0046 -2.2723 H 1 UNK 0.0654 26 H11 -1.8205 1.5886 -2.2398 H 1 UNK 0.0622 27 H12 -1.7590 6.0584 -1.0754 H 1 UNK 0.2921 @BOND 1 2 3 2 2 3 6 1 3 3 4 am 4 12 13 ar 5 12 11 ar 6 13 8 ar 7 6 1 1 8 6 5 1 9 1 7 1 10 4 5 1 11 14 11 1 12 11 10 ar 13 8 5 1 14 8 9 ar 15 10 9 ar 16 1 15 1 17 1 16 1 18 4 17 1 19 5 18 1 20 6 19 1 21 7 20 1 22 7 21 1 23 7 22 1 24 9 23 1 25 10 24 1 26 12 25 1 27 13 26 1 28 14 27 1 @MOLECULE FDBF02208 20 20 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.8230 -1.7590 -0.9660 C.3 1 UNK -0.0384 2 O -2.0410 -2.3230 -2.4110 O.2 1 UNK -0.2755 3 C1 -1.6340 -1.4850 -1.6380 C.2 1 UNK 0.2176 4 N -2.2130 -0.8070 -0.6150 N.am 1 UNK -0.3143 5 C2 -1.0250 -0.0620 -0.2200 C.3 1 UNK 0.0227 6 C3 -0.2920 -0.7950 -1.3530 C.3 1 UNK 0.0511 7 C4 3.2760 -1.8880 -0.2470 C.3 1 UNK 0.0442 8 O1 2.8880 -2.6240 0.9140 O.3 1 UNK -0.3950 9 C5 2.1100 -0.9850 -0.6760 C.3 1 UNK -0.0290 10 H 0.9950 -2.4427 -1.7709 H 1 UNK 0.0274 11 H1 0.5321 -2.2964 -0.0877 H 1 UNK 0.0274 12 H2 -3.1306 -0.8157 -0.2584 H 1 UNK 0.1487 13 H3 -1.0981 0.9982 -0.3450 H 1 UNK 0.0469 14 H4 -0.6617 -0.0639 0.7864 H 1 UNK 0.0469 15 H5 0.2684 -0.2481 -2.0822 H 1 UNK 0.0409 16 H6 4.1319 -1.2867 -0.0217 H 1 UNK 0.0557 17 H7 3.5218 -2.5638 -1.0393 H 1 UNK 0.0557 18 H8 2.6663 -2.0070 1.6289 H 1 UNK 0.2094 19 H9 1.9158 -0.2844 0.1091 H 1 UNK 0.0287 20 H10 2.4010 -0.5004 -1.5845 H 1 UNK 0.0287 @BOND 1 2 3 2 2 3 6 1 3 3 4 am 4 6 1 1 5 6 5 1 6 1 9 1 7 9 7 1 8 4 5 1 9 7 8 1 10 1 10 1 11 1 11 1 12 4 12 1 13 5 13 1 14 5 14 1 15 6 15 1 16 7 16 1 17 7 17 1 18 8 18 1 19 9 19 1 20 9 20 1 @MOLECULE FDBF02209 22 22 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.8230 -1.7590 -0.9660 C.3 1 UNK -0.0626 2 F 7.9960 0.9110 0.9710 F 1 UNK -0.2055 3 C1 6.8710 0.2440 0.6800 C.ar 1 UNK 0.1234 4 C2 6.6380 -0.1960 -0.6220 C.ar 1 UNK -0.0261 5 C3 5.4660 -0.8910 -0.9250 C.ar 1 UNK -0.0534 6 C4 4.5450 -1.1350 0.0800 C.ar 1 UNK -0.0190 7 C5 4.7620 -0.7050 1.3790 C.ar 1 UNK -0.0534 8 C6 5.9330 -0.0110 1.6810 C.ar 1 UNK -0.0261 9 C7 3.2760 -1.8880 -0.2470 C.3 1 UNK 0.0799 10 O 2.8880 -2.6240 0.9140 O.3 1 UNK -0.3872 11 C8 2.1100 -0.9850 -0.6760 C.3 1 UNK -0.0255 12 H 0.0537 -1.0751 -1.2582 H 1 UNK 0.0231 13 H1 0.5172 -2.2851 -0.0859 H 1 UNK 0.0231 14 H2 0.9978 -2.4582 -1.7568 H 1 UNK 0.0231 15 H3 7.3322 -0.0079 -1.3621 H 1 UNK 0.0646 16 H4 5.2879 -1.2193 -1.8870 H 1 UNK 0.0622 17 H5 4.0645 -0.8963 2.1151 H 1 UNK 0.0622 18 H6 6.1060 0.3141 2.6451 H 1 UNK 0.0646 19 H7 3.4887 -2.5232 -1.0814 H 1 UNK 0.0643 20 H8 2.7061 -2.0084 1.6412 H 1 UNK 0.2102 21 H9 1.9158 -0.2844 0.1091 H 1 UNK 0.0291 22 H10 2.4010 -0.5004 -1.5845 H 1 UNK 0.0291 @BOND 1 1 11 1 2 5 4 ar 3 5 6 ar 4 11 9 1 5 4 3 ar 6 9 6 1 7 9 10 1 8 6 7 ar 9 3 2 1 10 3 8 ar 11 7 8 ar 12 1 12 1 13 1 13 1 14 1 14 1 15 4 15 1 16 5 16 1 17 7 17 1 18 8 18 1 19 9 19 1 20 10 20 1 21 11 21 1 22 11 22 1 @MOLECULE FDBF02210 26 27 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.8230 -1.7590 -0.9660 C.3 1 UNK -0.0433 2 O -2.0410 -2.3230 -2.4110 O.2 1 UNK -0.2749 3 C1 -1.6340 -1.4850 -1.6380 C.2 1 UNK 0.2244 4 N -2.2130 -0.8070 -0.6150 N.am 1 UNK -0.2704 5 C2 -1.0250 -0.0620 -0.2200 C.3 1 UNK 0.0309 6 C3 -0.2920 -0.7950 -1.3530 C.3 1 UNK 0.0519 7 F -7.0850 -1.4760 1.9030 F 1 UNK -0.2055 8 C4 -5.9040 -1.3130 1.2930 C.ar 1 UNK 0.1235 9 C5 -5.5380 -2.1590 0.2460 C.ar 1 UNK -0.0247 10 C6 -4.3080 -1.9900 -0.3910 C.ar 1 UNK -0.0376 11 C7 -3.4290 -0.9730 0.0120 C.ar 1 UNK 0.0365 12 C8 -3.8100 -0.1300 1.0670 C.ar 1 UNK -0.0376 13 C9 -5.0400 -0.2980 1.7040 C.ar 1 UNK -0.0247 14 C10 2.1100 -0.9850 -0.6760 C.3 1 UNK -0.0645 15 H 0.9950 -2.4427 -1.7709 H 1 UNK 0.0270 16 H1 0.5321 -2.2964 -0.0877 H 1 UNK 0.0270 17 H2 -1.0981 0.9982 -0.3450 H 1 UNK 0.0476 18 H3 -0.6617 -0.0639 0.7864 H 1 UNK 0.0476 19 H4 0.2684 -0.2481 -2.0822 H 1 UNK 0.0410 20 H5 -6.1772 -2.9102 -0.0576 H 1 UNK 0.0647 21 H6 -4.0424 -2.6185 -1.1653 H 1 UNK 0.0637 22 H7 -3.1739 0.6220 1.3750 H 1 UNK 0.0637 23 H8 -5.3103 0.3282 2.4785 H 1 UNK 0.0647 24 H9 2.4064 -0.4451 -1.5510 H 1 UNK 0.0230 25 H10 2.8841 -1.6705 -0.4006 H 1 UNK 0.0230 26 H11 1.9399 -0.2980 0.1265 H 1 UNK 0.0230 @BOND 1 2 3 2 2 3 6 1 3 3 4 am 4 6 1 1 5 6 5 1 6 1 14 1 7 4 5 1 8 4 11 1 9 10 11 ar 10 10 9 ar 11 11 12 ar 12 9 8 ar 13 12 13 ar 14 8 13 ar 15 8 7 1 16 1 15 1 17 1 16 1 18 5 17 1 19 5 18 1 20 6 19 1 21 9 20 1 22 10 21 1 23 12 22 1 24 13 23 1 25 14 24 1 26 14 25 1 27 14 26 1 @MOLECULE FDBF02211 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 O -2.0410 -2.3230 -2.4110 O.2 1 UNK -0.2758 2 C -1.6340 -1.4850 -1.6380 C.2 1 UNK 0.2145 3 N -2.2130 -0.8070 -0.6150 N.am 1 UNK -0.3148 4 C1 -1.0250 -0.0620 -0.2200 C.3 1 UNK 0.0198 5 C2 -0.2920 -0.7950 -1.3530 C.3 1 UNK 0.0395 6 H -3.1306 -0.8157 -0.2584 H 1 UNK 0.1487 7 H1 -0.6643 -0.2812 0.7632 H 1 UNK 0.0467 8 H2 -1.0241 1.0050 -0.1395 H 1 UNK 0.0467 9 H3 0.0671 -0.1648 -2.1396 H 1 UNK 0.0374 10 H4 0.6118 -1.3441 -1.1902 H 1 UNK 0.0374 @BOND 1 1 2 2 2 2 3 am 3 2 5 1 4 3 4 1 5 4 5 1 6 3 6 1 7 4 7 1 8 4 8 1 9 5 9 1 10 5 10 1 @MOLECULE FDBF02212 18 19 0 0 0 SMALL GASTEIGER @ATOM 1 N -0.4690 6.0830 0.7600 N.ar 1 UNK -0.3503 2 C -1.7910 6.3150 0.6600 C.ar 1 UNK 0.0290 3 C1 -1.8630 7.5640 0.0430 C.ar 1 UNK 0.0900 4 N1 -0.6090 7.9940 -0.1840 N.ar 1 UNK -0.2359 5 C2 0.2800 7.0830 0.2560 C.ar 1 UNK 0.0940 6 N2 -4.1600 10.2170 -1.2380 N.ar 1 UNK -0.2626 7 C3 -3.0330 9.5470 -0.9180 C.ar 1 UNK 0.0368 8 C4 -3.1030 8.2930 -0.3050 C.ar 1 UNK 0.0199 9 C5 -4.3550 7.7410 -0.0250 C.ar 1 UNK -0.0496 10 C6 -5.5070 8.4530 -0.3650 C.ar 1 UNK -0.0430 11 C7 -5.3800 9.7020 -0.9770 C.ar 1 UNK 0.0276 12 H -0.0890 5.2675 1.1598 H 1 UNK 0.1662 13 H1 -2.5689 5.7106 0.9676 H 1 UNK 0.0829 14 H2 1.3097 7.1388 0.2159 H 1 UNK 0.1027 15 H3 -2.1125 9.9638 -1.1276 H 1 UNK 0.0836 16 H4 -4.4279 6.8168 0.4283 H 1 UNK 0.0625 17 H5 -6.4409 8.0611 -0.1665 H 1 UNK 0.0633 18 H6 -6.2259 10.2355 -1.2317 H 1 UNK 0.0829 @BOND 1 6 11 ar 2 6 7 ar 3 11 10 ar 4 7 8 ar 5 10 9 ar 6 8 9 ar 7 8 3 1 8 4 3 ar 9 4 5 ar 10 3 2 ar 11 5 1 ar 12 2 1 ar 13 1 12 1 14 2 13 1 15 5 14 1 16 7 15 1 17 9 16 1 18 10 17 1 19 11 18 1 @MOLECULE FDBF02213 21 21 0 0 0 SMALL GASTEIGER @ATOM 1 O 9.9460 0.3410 -0.8930 O.3 1 UNK -0.3649 2 O1 10.3630 -1.9480 -0.5390 O.3 1 UNK -0.3460 3 C 10.5430 -0.6230 -0.0180 C.3 1 UNK 0.1826 4 C1 12.0480 -0.3150 0.1060 C.3 1 UNK 0.1058 5 O2 12.2250 1.0010 0.6360 O.3 1 UNK -0.3868 6 C2 12.6950 -1.3420 1.0560 C.3 1 UNK -0.0198 7 C3 12.3870 -2.7680 0.5580 C.3 1 UNK -0.0243 8 C4 10.8640 -2.9280 0.3800 C.3 1 UNK 0.0591 9 C5 10.5700 -4.3340 -0.1740 C.3 1 UNK -0.0386 10 H 8.9976 0.1565 -0.9784 H 1 UNK 0.2126 11 H1 10.0759 -0.5688 0.9431 H 1 UNK 0.0934 12 H2 12.5084 -0.3728 -0.8581 H 1 UNK 0.0644 13 H3 11.8084 1.0562 1.5102 H 1 UNK 0.2100 14 H4 12.2987 -1.2151 2.0418 H 1 UNK 0.0292 15 H5 13.7543 -1.1920 1.0754 H 1 UNK 0.0292 16 H6 12.8756 -2.9324 -0.3796 H 1 UNK 0.0291 17 H7 12.7412 -3.4814 1.2725 H 1 UNK 0.0291 18 H8 10.3852 -2.7932 1.3273 H 1 UNK 0.0594 19 H9 11.0551 -4.4531 -1.1203 H 1 UNK 0.0255 20 H10 9.5140 -4.4554 -0.2967 H 1 UNK 0.0255 21 H11 10.9366 -5.0707 0.5099 H 1 UNK 0.0255 @BOND 1 1 3 1 2 2 3 1 3 2 8 1 4 9 8 1 5 3 4 1 6 4 5 1 7 4 6 1 8 8 7 1 9 7 6 1 10 1 10 1 11 3 11 1 12 4 12 1 13 5 13 1 14 6 14 1 15 6 15 1 16 7 16 1 17 7 17 1 18 8 18 1 19 9 19 1 20 9 20 1 21 9 21 1 @MOLECULE FDBF02214 29 29 0 0 0 SMALL GASTEIGER @ATOM 1 N 14.1460 -1.1050 1.1630 N.4 1 UNK 0.2350 2 C 14.7340 -1.9450 2.2170 C.3 1 UNK -0.0430 3 C1 14.8450 -1.3310 -0.1120 C.3 1 UNK -0.0430 4 O 10.3630 -1.9480 -0.5390 O.3 1 UNK -0.3739 5 C2 10.5430 -0.6230 -0.0180 C.3 1 UNK 0.0792 6 C3 12.0480 -0.3150 0.1060 C.3 1 UNK 0.1208 7 O1 12.2250 1.0010 0.6360 O.3 1 UNK -0.3839 8 C4 12.6950 -1.3420 1.0560 C.3 1 UNK 0.0097 9 C5 12.3870 -2.7680 0.5580 C.3 1 UNK 0.0188 10 C6 10.8640 -2.9280 0.3800 C.3 1 UNK 0.0612 11 C7 10.5700 -4.3340 -0.1740 C.3 1 UNK -0.0385 12 H 14.2674 -0.1227 1.4095 H 1 UNK 0.2031 13 H1 14.6088 -2.9767 1.9622 H 1 UNK 0.0778 14 H2 14.2441 -1.7453 3.1471 H 1 UNK 0.0778 15 H3 15.7770 -1.7243 2.3087 H 1 UNK 0.0778 16 H4 14.7374 -2.3556 -0.4010 H 1 UNK 0.0778 17 H5 15.8833 -1.1005 0.0048 H 1 UNK 0.0778 18 H6 14.4225 -0.7012 -0.8669 H 1 UNK 0.0778 19 H7 10.0851 -0.5546 0.9466 H 1 UNK 0.0588 20 H8 10.0896 0.0837 -0.6812 H 1 UNK 0.0588 21 H9 12.5084 -0.3728 -0.8581 H 1 UNK 0.0673 22 H10 11.8084 1.0562 1.5102 H 1 UNK 0.2101 23 H11 12.2822 -1.2311 2.0369 H 1 UNK 0.0878 24 H12 12.8756 -2.9324 -0.3796 H 1 UNK 0.0346 25 H13 12.7412 -3.4814 1.2725 H 1 UNK 0.0346 26 H14 10.3852 -2.7932 1.3273 H 1 UNK 0.0595 27 H15 11.0551 -4.4531 -1.1203 H 1 UNK 0.0255 28 H16 9.5140 -4.4554 -0.2967 H 1 UNK 0.0255 29 H17 10.9366 -5.0707 0.5099 H 1 UNK 0.0255 @BOND 1 4 5 1 2 4 10 1 3 11 10 1 4 3 1 1 5 5 6 1 6 6 7 1 7 6 8 1 8 10 9 1 9 9 8 1 10 8 1 1 11 1 2 1 12 1 12 1 13 2 13 1 14 2 14 1 15 2 15 1 16 3 16 1 17 3 17 1 18 3 18 1 19 5 19 1 20 5 20 1 21 6 21 1 22 7 22 1 23 8 23 1 24 9 24 1 25 9 25 1 26 10 26 1 27 11 27 1 28 11 28 1 29 11 29 1 @MOLECULE FDBF02215 21 22 0 0 0 SMALL GASTEIGER @ATOM 1 N -0.4690 6.0830 0.7600 N.ar 1 UNK -0.3393 2 C -1.7910 6.3150 0.6600 C.ar 1 UNK 0.0316 3 C1 -1.8630 7.5640 0.0430 C.ar 1 UNK 0.0902 4 N1 -0.6090 7.9940 -0.1840 N.ar 1 UNK -0.2357 5 C2 0.2800 7.0830 0.2560 C.ar 1 UNK 0.0964 6 N2 -4.1600 10.2170 -1.2380 N.ar 1 UNK -0.2626 7 C3 -3.0330 9.5470 -0.9180 C.ar 1 UNK 0.0368 8 C4 -3.1030 8.2930 -0.3050 C.ar 1 UNK 0.0199 9 C5 -4.3550 7.7410 -0.0250 C.ar 1 UNK -0.0496 10 C6 -5.5070 8.4530 -0.3650 C.ar 1 UNK -0.0430 11 C7 -5.3800 9.7020 -0.9770 C.ar 1 UNK 0.0276 12 C8 0.0820 4.8930 1.3230 C.3 1 UNK 0.0127 13 H -2.5689 5.7106 0.9676 H 1 UNK 0.0831 14 H1 1.3097 7.1388 0.2159 H 1 UNK 0.1029 15 H2 -2.1125 9.9638 -1.1276 H 1 UNK 0.0836 16 H3 -4.4279 6.8168 0.4283 H 1 UNK 0.0625 17 H4 -6.4409 8.0611 -0.1665 H 1 UNK 0.0633 18 H5 -6.2259 10.2355 -1.2317 H 1 UNK 0.0829 19 H6 1.1503 4.9443 1.2900 H 1 UNK 0.0456 20 H7 -0.2519 4.0452 0.7620 H 1 UNK 0.0456 21 H8 -0.2392 4.7973 2.3391 H 1 UNK 0.0456 @BOND 1 6 11 ar 2 6 7 ar 3 11 10 ar 4 7 8 ar 5 10 9 ar 6 8 9 ar 7 8 3 1 8 4 3 ar 9 4 5 ar 10 3 2 ar 11 5 1 ar 12 2 1 ar 13 1 12 1 14 2 13 1 15 5 14 1 16 7 15 1 17 9 16 1 18 10 17 1 19 11 18 1 20 12 19 1 21 12 20 1 22 12 21 1 @MOLECULE FDBF02216 24 25 0 0 0 SMALL GASTEIGER @ATOM 1 N -0.4690 6.0830 0.7600 N.ar 1 UNK -0.3365 2 C -1.7910 6.3150 0.6600 C.ar 1 UNK 0.0319 3 C1 -1.8630 7.5640 0.0430 C.ar 1 UNK 0.0902 4 N1 -0.6090 7.9940 -0.1840 N.ar 1 UNK -0.2357 5 C2 0.2800 7.0830 0.2560 C.ar 1 UNK 0.0966 6 N2 -4.1600 10.2170 -1.2380 N.ar 1 UNK -0.2626 7 C3 -3.0330 9.5470 -0.9180 C.ar 1 UNK 0.0368 8 C4 -3.1030 8.2930 -0.3050 C.ar 1 UNK 0.0199 9 C5 -4.3550 7.7410 -0.0250 C.ar 1 UNK -0.0496 10 C6 -5.5070 8.4530 -0.3650 C.ar 1 UNK -0.0430 11 C7 -5.3800 9.7020 -0.9770 C.ar 1 UNK 0.0276 12 C8 0.2280 3.8240 0.2250 C.3 1 UNK -0.0471 13 C9 0.0820 4.8930 1.3230 C.3 1 UNK 0.0213 14 H -2.5689 5.7106 0.9676 H 1 UNK 0.0831 15 H1 1.3097 7.1388 0.2159 H 1 UNK 0.1029 16 H2 -2.1125 9.9638 -1.1276 H 1 UNK 0.0836 17 H3 -4.4279 6.8168 0.4283 H 1 UNK 0.0625 18 H4 -6.4409 8.0611 -0.1665 H 1 UNK 0.0633 19 H5 -6.2259 10.2355 -1.2317 H 1 UNK 0.0829 20 H6 0.6412 2.9323 0.6481 H 1 UNK 0.0247 21 H7 0.8774 4.1883 -0.5434 H 1 UNK 0.0247 22 H8 -0.7331 3.6084 -0.1929 H 1 UNK 0.0247 23 H9 1.0432 5.1083 1.7409 H 1 UNK 0.0489 24 H10 -0.5679 4.5283 2.0908 H 1 UNK 0.0489 @BOND 1 6 11 ar 2 6 7 ar 3 11 10 ar 4 7 8 ar 5 10 9 ar 6 8 9 ar 7 8 3 1 8 4 3 ar 9 4 5 ar 10 3 2 ar 11 12 13 1 12 5 1 ar 13 2 1 ar 14 1 13 1 15 2 14 1 16 5 15 1 17 7 16 1 18 9 17 1 19 10 18 1 20 11 19 1 21 12 20 1 22 12 21 1 23 12 22 1 24 13 23 1 25 13 24 1 @MOLECULE FDBF02217 27 28 0 0 0 SMALL GASTEIGER @ATOM 1 N -0.4690 6.0830 0.7600 N.ar 1 UNK -0.3362 2 C -1.7910 6.3150 0.6600 C.ar 1 UNK 0.0319 3 C1 -1.8630 7.5640 0.0430 C.ar 1 UNK 0.0902 4 N1 -0.6090 7.9940 -0.1840 N.ar 1 UNK -0.2357 5 C2 0.2800 7.0830 0.2560 C.ar 1 UNK 0.0966 6 N2 -4.1600 10.2170 -1.2380 N.ar 1 UNK -0.2626 7 C3 -3.0330 9.5470 -0.9180 C.ar 1 UNK 0.0368 8 C4 -3.1030 8.2930 -0.3050 C.ar 1 UNK 0.0199 9 C5 -4.3550 7.7410 -0.0250 C.ar 1 UNK -0.0496 10 C6 -5.5070 8.4530 -0.3650 C.ar 1 UNK -0.0430 11 C7 -5.3800 9.7020 -0.9770 C.ar 1 UNK 0.0276 12 C8 0.7260 2.5110 0.8560 C.3 1 UNK -0.0637 13 C9 0.2280 3.8240 0.2250 C.3 1 UNK -0.0378 14 C10 0.0820 4.8930 1.3230 C.3 1 UNK 0.0239 15 H -2.5689 5.7106 0.9676 H 1 UNK 0.0831 16 H1 1.3097 7.1388 0.2159 H 1 UNK 0.1029 17 H2 -2.1125 9.9638 -1.1276 H 1 UNK 0.0836 18 H3 -4.4279 6.8168 0.4283 H 1 UNK 0.0625 19 H4 -6.4409 8.0611 -0.1665 H 1 UNK 0.0633 20 H5 -6.2259 10.2355 -1.2317 H 1 UNK 0.0829 21 H6 0.8284 1.7659 0.0949 H 1 UNK 0.0230 22 H7 0.0212 2.1777 1.5889 H 1 UNK 0.0230 23 H8 1.6744 2.6768 1.3228 H 1 UNK 0.0230 24 H9 -0.7207 3.6590 -0.2416 H 1 UNK 0.0280 25 H10 0.9311 4.1580 -0.5092 H 1 UNK 0.0280 26 H11 1.0432 5.1083 1.7409 H 1 UNK 0.0492 27 H12 -0.5679 4.5283 2.0908 H 1 UNK 0.0492 @BOND 1 6 11 ar 2 6 7 ar 3 11 10 ar 4 7 8 ar 5 10 9 ar 6 8 9 ar 7 8 3 1 8 4 3 ar 9 4 5 ar 10 3 2 ar 11 13 12 1 12 13 14 1 13 5 1 ar 14 2 1 ar 15 1 14 1 16 2 15 1 17 5 16 1 18 7 17 1 19 9 18 1 20 10 19 1 21 11 20 1 22 12 21 1 23 12 22 1 24 12 23 1 25 13 24 1 26 13 25 1 27 14 26 1 28 14 27 1 @MOLECULE FDBF02218 20 20 0 0 0 SMALL GASTEIGER @ATOM 1 O 10.3630 -1.9480 -0.5390 O.3 1 UNK -0.3743 2 C 10.5430 -0.6230 -0.0180 C.3 1 UNK 0.0739 3 C1 12.0480 -0.3150 0.1060 C.3 1 UNK 0.0786 4 O1 12.2250 1.0010 0.6360 O.3 1 UNK -0.3895 5 C2 12.6950 -1.3420 1.0560 C.3 1 UNK -0.0224 6 C3 12.3870 -2.7680 0.5580 C.3 1 UNK -0.0245 7 C4 10.8640 -2.9280 0.3800 C.3 1 UNK 0.0561 8 C5 10.5700 -4.3340 -0.1740 C.3 1 UNK -0.0387 9 H 10.0851 -0.5546 0.9466 H 1 UNK 0.0586 10 H1 10.0896 0.0837 -0.6812 H 1 UNK 0.0586 11 H2 12.5084 -0.3728 -0.8581 H 1 UNK 0.0616 12 H3 11.8084 1.0562 1.5102 H 1 UNK 0.2099 13 H4 12.2987 -1.2151 2.0418 H 1 UNK 0.0292 14 H5 13.7543 -1.1920 1.0754 H 1 UNK 0.0292 15 H6 12.7399 -3.4806 1.2739 H 1 UNK 0.0291 16 H7 12.8766 -2.9339 -0.3788 H 1 UNK 0.0291 17 H8 10.3852 -2.7932 1.3273 H 1 UNK 0.0593 18 H9 11.0551 -4.4531 -1.1203 H 1 UNK 0.0254 19 H10 9.5140 -4.4554 -0.2967 H 1 UNK 0.0254 20 H11 10.9366 -5.0707 0.5099 H 1 UNK 0.0254 @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 6 7 1 8 7 8 1 9 2 9 1 10 2 10 1 11 3 11 1 12 4 12 1 13 5 13 1 14 5 14 1 15 6 15 1 16 6 16 1 17 7 17 1 18 8 18 1 19 8 19 1 20 8 20 1 @MOLECULE FDBF02219 26 27 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.5190 -2.8120 -0.6330 C.3 1 UNK 0.0206 2 C1 -1.4250 -3.6210 0.6450 C.3 1 UNK -0.0471 3 F 0.9190 -1.9710 -0.3670 F 1 UNK -0.2032 4 C2 0.4620 -0.7320 -0.1280 C.3 1 UNK 0.1502 5 C3 1.4110 0.2670 0.1140 C.3 1 UNK 0.0109 6 C4 1.0050 1.5720 0.3690 C.3 1 UNK 0.1269 7 F1 1.9090 2.5340 0.6020 F 1 UNK -0.2054 8 C5 -0.3500 1.8860 0.3810 C.3 1 UNK -0.0135 9 C6 -1.3000 0.8850 0.1380 C.3 1 UNK 0.0513 10 C7 -0.9160 -0.4510 -0.1230 C.3 1 UNK 0.0886 11 N -1.9090 -1.4290 -0.3630 N.4 1 UNK -0.3439 12 C8 -3.2420 -1.0620 -0.3420 C.3 1 UNK 0.0177 13 C9 -3.7190 0.1650 -0.1070 C.3 1 UNK 0.0607 14 C10 -2.7420 1.2500 0.1570 C.2 1 UNK 0.1984 15 O -3.1090 2.3970 0.3810 O.2 1 UNK -0.2865 16 O1 -5.4470 1.6250 -0.5250 O.co2 1 UNK -0.5445 17 C11 -5.1680 0.3670 -0.1240 C.2 1 UNK 0.0767 18 O2 -5.9880 -0.4820 0.1800 O.co2 1 UNK -0.5445 19 H -0.5654 -2.8161 -1.1183 H 1 UNK 0.0489 20 H1 -2.2656 -3.2560 -1.2578 H 1 UNK 0.0489 21 H2 -0.6821 -3.1923 1.2847 H 1 UNK 0.0247 22 H3 -1.1544 -4.6292 0.4098 H 1 UNK 0.0247 23 H4 -2.3721 -3.6128 1.1428 H 1 UNK 0.0247 24 H5 2.4164 0.0343 0.1032 H 1 UNK 0.0676 25 H6 -0.6550 2.8539 0.5684 H 1 UNK 0.0654 26 H7 -3.9342 -1.8053 -0.5250 H 1 UNK 0.0817 @BOND 1 1 11 1 2 1 2 1 3 16 17 ar 4 3 4 1 5 11 12 1 6 11 10 1 7 12 13 1 8 4 10 1 9 4 5 1 10 17 13 1 11 17 18 ar 12 10 9 1 13 13 14 1 14 5 6 1 15 9 14 1 16 9 8 1 17 14 15 2 18 6 8 1 19 6 7 1 20 1 19 1 21 1 20 1 22 2 21 1 23 2 22 1 24 2 23 1 25 5 24 1 26 8 25 1 27 12 26 1 @MOLECULE FDBF02221 19 19 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.8010 -0.2440 -0.3210 C.3 1 UNK -0.0361 2 C1 1.8610 -1.2740 0.0350 C.3 1 UNK 0.0633 3 C2 3.0780 -1.2260 -0.8860 C.3 1 UNK -0.0243 4 C3 3.7580 -2.5800 -0.6830 C.3 1 UNK -0.0504 5 C4 2.6750 -3.5320 -0.1750 C.3 1 UNK -0.0504 6 C5 1.3840 -2.7160 -0.1190 C.3 1 UNK -0.0243 7 O 2.2920 -1.0490 1.3770 O.3 1 UNK -0.3888 8 H 0.4712 -0.4044 -1.3262 H 1 UNK 0.0257 9 H1 1.2152 0.7387 -0.2341 H 1 UNK 0.0257 10 H2 -0.0294 -0.3414 0.3467 H 1 UNK 0.0257 11 H3 2.7774 -1.1017 -1.9054 H 1 UNK 0.0293 12 H4 3.7270 -0.4049 -0.6638 H 1 UNK 0.0293 13 H5 4.5445 -2.4953 0.0375 H 1 UNK 0.0266 14 H6 4.1938 -2.9367 -1.5928 H 1 UNK 0.0266 15 H7 2.9272 -3.8950 0.7994 H 1 UNK 0.0266 16 H8 2.5715 -4.3830 -0.8153 H 1 UNK 0.0266 17 H9 0.7853 -3.0094 0.7179 H 1 UNK 0.0293 18 H10 0.7721 -2.8557 -0.9856 H 1 UNK 0.0293 19 H11 2.5941 -0.1319 1.4701 H 1 UNK 0.2101 @BOND 1 3 4 1 2 3 2 1 3 4 5 1 4 1 2 1 5 5 6 1 6 6 2 1 7 2 7 1 8 1 8 1 9 1 9 1 10 1 10 1 11 3 11 1 12 3 12 1 13 4 13 1 14 4 14 1 15 5 15 1 16 5 16 1 17 6 17 1 18 6 18 1 19 7 19 1 @MOLECULE FDBF02222 25 25 0 0 0 SMALL GASTEIGER @ATOM 1 O -1.5570 -0.0960 -0.2810 O.3 1 UNK -0.4679 2 C -0.4820 -0.4790 0.4720 C.2 1 UNK 0.3096 3 O1 -0.5390 -0.9250 1.6110 O.2 1 UNK -0.2508 4 C1 -2.8360 -0.2430 0.3450 C.3 1 UNK 0.0817 5 C2 0.8010 -0.2440 -0.3210 C.3 1 UNK 0.0737 6 C3 1.8610 -1.2740 0.0350 C.3 1 UNK 0.0761 7 C4 3.0780 -1.2260 -0.8860 C.3 1 UNK -0.0235 8 C5 3.7580 -2.5800 -0.6830 C.3 1 UNK -0.0504 9 C6 2.6750 -3.5320 -0.1750 C.3 1 UNK -0.0504 10 C7 1.3840 -2.7160 -0.1190 C.3 1 UNK -0.0235 11 O2 2.2920 -1.0490 1.3770 O.3 1 UNK -0.3880 12 H -3.6017 0.0836 -0.3272 H 1 UNK 0.0661 13 H1 -2.8672 0.3489 1.2359 H 1 UNK 0.0661 14 H2 -2.9950 -1.2713 0.5942 H 1 UNK 0.0661 15 H3 0.5834 -0.3135 -1.3663 H 1 UNK 0.0406 16 H4 1.1769 0.7281 -0.0789 H 1 UNK 0.0406 17 H5 2.7774 -1.1017 -1.9054 H 1 UNK 0.0293 18 H6 3.7270 -0.4049 -0.6638 H 1 UNK 0.0293 19 H7 4.5445 -2.4953 0.0375 H 1 UNK 0.0266 20 H8 4.1938 -2.9367 -1.5928 H 1 UNK 0.0266 21 H9 2.9272 -3.8950 0.7994 H 1 UNK 0.0266 22 H10 2.5715 -4.3830 -0.8153 H 1 UNK 0.0266 23 H11 0.7853 -3.0094 0.7179 H 1 UNK 0.0293 24 H12 0.7721 -2.8557 -0.9856 H 1 UNK 0.0293 25 H13 2.5941 -0.1319 1.4701 H 1 UNK 0.2102 @BOND 1 7 8 1 2 7 6 1 3 8 9 1 4 5 6 1 5 5 2 1 6 1 4 1 7 1 2 1 8 9 10 1 9 10 6 1 10 6 11 1 11 2 3 2 12 4 12 1 13 4 13 1 14 4 14 1 15 5 15 1 16 5 16 1 17 7 17 1 18 7 18 1 19 8 19 1 20 8 20 1 21 9 21 1 22 9 22 1 23 10 23 1 24 10 24 1 25 11 25 1 @MOLECULE FDBF02223 16 16 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.8610 -1.2740 0.0350 C.3 1 UNK 0.0553 2 C1 3.0780 -1.2260 -0.8860 C.3 1 UNK -0.0269 3 C2 3.7580 -2.5800 -0.6830 C.3 1 UNK -0.0506 4 C3 2.6750 -3.5320 -0.1750 C.3 1 UNK -0.0506 5 C4 1.3840 -2.7160 -0.1190 C.3 1 UNK -0.0269 6 O 2.2920 -1.0490 1.3770 O.3 1 UNK -0.3918 7 H 1.1068 -0.5496 -0.1915 H 1 UNK 0.0593 8 H1 3.7331 -0.4272 -0.6074 H 1 UNK 0.0290 9 H2 2.8114 -1.0511 -1.9074 H 1 UNK 0.0290 10 H3 4.5445 -2.4953 0.0375 H 1 UNK 0.0266 11 H4 4.1938 -2.9367 -1.5928 H 1 UNK 0.0266 12 H5 2.9272 -3.8950 0.7994 H 1 UNK 0.0266 13 H6 2.5715 -4.3830 -0.8153 H 1 UNK 0.0266 14 H7 0.8199 -2.8352 -1.0204 H 1 UNK 0.0290 15 H8 0.7389 -3.0224 0.6778 H 1 UNK 0.0290 16 H9 2.9780 -1.6944 1.6088 H 1 UNK 0.2098 @BOND 1 1 6 1 2 1 2 1 3 1 5 1 4 2 3 1 5 3 4 1 6 4 5 1 7 1 7 1 8 2 8 1 9 2 9 1 10 3 10 1 11 3 11 1 12 4 12 1 13 4 13 1 14 5 14 1 15 5 15 1 16 6 16 1 @MOLECULE FDBF02224 34 36 0 0 0 SMALL GASTEIGER @ATOM 1 N -3.2500 -0.7830 -1.0070 N.4 1 UNK 0.2494 2 C -2.8320 0.0560 0.1430 C.3 1 UNK 0.0583 3 N1 -2.2170 1.3840 -0.0240 N.pl3 1 UNK -0.2914 4 C1 -0.8470 1.2620 0.1220 C.ar 1 UNK 0.0376 5 C2 -0.4850 0.0030 0.6160 C.ar 1 UNK -0.0130 6 C3 -1.7220 -0.8240 0.8390 C.3 1 UNK 0.0600 7 C4 -1.7270 -2.1530 0.0770 C.3 1 UNK 0.0038 8 C5 -3.0880 -2.1750 -0.5930 C.3 1 UNK -0.0292 9 C6 0.8390 -0.3390 0.8520 C.ar 1 UNK -0.0560 10 C7 1.8250 0.6090 0.5810 C.ar 1 UNK -0.0614 11 C8 1.4750 1.8730 0.0880 C.ar 1 UNK -0.0600 12 C9 0.1360 2.2050 -0.1410 C.ar 1 UNK -0.0402 13 C10 -4.6060 -0.5010 -1.4550 C.3 1 UNK -0.0412 14 C11 -2.8840 2.4930 -0.6560 C.3 1 UNK 0.0056 15 C12 -2.0020 -1.0150 2.3330 C.3 1 UNK -0.0484 16 H -2.6678 -0.5741 -1.8180 H 1 UNK 0.2051 17 H1 -3.7515 0.2987 0.6334 H 1 UNK 0.1088 18 H2 -1.6184 -2.9789 0.7486 H 1 UNK 0.0328 19 H3 -0.9192 -2.2358 -0.6198 H 1 UNK 0.0328 20 H4 -3.0949 -2.8339 -1.4360 H 1 UNK 0.0815 21 H5 -3.8736 -2.5290 0.0413 H 1 UNK 0.0815 22 H6 1.0875 -1.2711 1.2187 H 1 UNK 0.0621 23 H7 2.8176 0.3785 0.7444 H 1 UNK 0.0618 24 H8 2.2135 2.5666 -0.1083 H 1 UNK 0.0618 25 H9 -0.1174 3.1385 -0.5006 H 1 UNK 0.0636 26 H10 -5.2927 -0.6950 -0.6577 H 1 UNK 0.0778 27 H11 -4.8431 -1.1266 -2.2901 H 1 UNK 0.0778 28 H12 -4.6790 0.5259 -1.7466 H 1 UNK 0.0778 29 H13 -3.9417 2.3331 -0.6330 H 1 UNK 0.0429 30 H14 -2.5575 2.5737 -1.6718 H 1 UNK 0.0429 31 H15 -2.6483 3.3961 -0.1328 H 1 UNK 0.0429 32 H16 -1.9887 -0.0638 2.8228 H 1 UNK 0.0241 33 H17 -1.2502 -1.6460 2.7590 H 1 UNK 0.0241 34 H18 -2.9627 -1.4686 2.4607 H 1 UNK 0.0241 @BOND 1 1 2 1 2 1 8 1 3 1 13 1 4 2 3 1 5 2 6 1 6 3 4 1 7 3 14 1 8 4 5 ar 9 4 12 ar 10 5 6 1 11 5 9 ar 12 6 7 1 13 6 15 1 14 7 8 1 15 9 10 ar 16 10 11 ar 17 11 12 ar 18 1 16 1 19 2 17 1 20 7 18 1 21 7 19 1 22 8 20 1 23 8 21 1 24 9 22 1 25 10 23 1 26 11 24 1 27 12 25 1 28 13 26 1 29 13 27 1 30 13 28 1 31 14 29 1 32 14 30 1 33 14 31 1 34 15 32 1 35 15 33 1 36 15 34 1 @MOLECULE FDBF02225 17 17 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.9710 1.1370 0.5550 C.ar 1 UNK -0.0598 2 C1 -2.3710 0.2000 -0.3820 C.ar 1 UNK -0.0369 3 C2 -2.4700 -1.1400 -0.0070 C.ar 1 UNK 0.0751 4 C3 -2.1670 -1.5220 1.3000 C.ar 1 UNK 0.1380 5 C4 -1.7650 -0.5650 2.2310 C.ar 1 UNK -0.0183 6 C5 -1.6670 0.7750 1.8560 C.ar 1 UNK -0.0582 7 O -2.2580 -2.8260 1.6870 O.3 1 UNK -0.5049 8 O1 -3.2320 -0.8370 -2.9280 O.2 1 UNK -0.2792 9 C6 -3.2100 -1.8760 -2.2830 C.2 1 UNK 0.2042 10 N -2.8740 -2.0870 -0.9510 N.am 1 UNK -0.2852 11 H -1.8977 2.1282 0.2773 H 1 UNK 0.0618 12 H1 -2.5935 0.4895 -1.3473 H 1 UNK 0.0637 13 H2 -1.5400 -0.8481 3.1976 H 1 UNK 0.0655 14 H3 -1.3712 1.4883 2.5407 H 1 UNK 0.0619 15 H4 -2.5269 -3.4796 1.0718 H 1 UNK 0.2922 16 H5 -3.4817 -2.7230 -2.8063 H 1 UNK 0.1255 17 H6 -2.9272 -3.0176 -0.6341 H 1 UNK 0.1546 @BOND 1 8 9 2 2 9 10 am 3 10 3 1 4 2 3 ar 5 2 1 ar 6 3 4 ar 7 1 6 ar 8 4 7 1 9 4 5 ar 10 6 5 ar 11 1 11 1 12 2 12 1 13 5 13 1 14 6 14 1 15 7 15 1 16 9 16 1 17 10 17 1 @MOLECULE FDBF02226 29 30 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.1470 1.3260 0.2420 C.ar 1 UNK -0.0189 2 C1 1.1940 2.2880 1.2290 C.ar 1 UNK -0.0561 3 C2 0.9260 3.6150 0.8890 C.ar 1 UNK -0.0614 4 C3 0.6190 3.9490 -0.4300 C.ar 1 UNK -0.0617 5 C4 0.5790 2.9560 -1.4090 C.ar 1 UNK -0.0614 6 C5 0.8460 1.6300 -1.0700 C.ar 1 UNK -0.0561 7 C6 2.1580 -0.9490 -0.4390 C.3 1 UNK -0.0108 8 C7 3.5460 -0.4140 -0.7800 C.3 1 UNK -0.0476 9 C8 4.2410 -1.5910 -1.4580 C.3 1 UNK -0.0527 10 C9 3.5350 -2.8500 -0.9530 C.3 1 UNK -0.0527 11 C10 2.4620 -2.3720 0.0190 C.3 1 UNK -0.0476 12 C11 1.4400 -0.1220 0.6130 C.3 1 UNK 0.0830 13 O 2.2870 -0.0920 1.7650 O.3 1 UNK -0.3869 14 H 1.4233 2.0313 2.2019 H 1 UNK 0.0621 15 H1 0.9550 4.3492 1.6137 H 1 UNK 0.0618 16 H2 0.4216 4.9302 -0.6815 H 1 UNK 0.0618 17 H3 0.3516 3.2029 -2.3849 H 1 UNK 0.0618 18 H4 0.8190 0.8889 -1.7877 H 1 UNK 0.0621 19 H5 1.4768 -0.9086 -1.2632 H 1 UNK 0.0329 20 H6 3.4784 0.4217 -1.4448 H 1 UNK 0.0269 21 H7 4.0753 -0.0651 0.0820 H 1 UNK 0.0269 22 H8 4.1481 -1.5145 -2.5212 H 1 UNK 0.0265 23 H9 5.2862 -1.6114 -1.2299 H 1 UNK 0.0265 24 H10 4.2308 -3.4904 -0.4524 H 1 UNK 0.0265 25 H11 3.1102 -3.4101 -1.7596 H 1 UNK 0.0265 26 H12 2.8291 -2.3780 1.0240 H 1 UNK 0.0269 27 H13 1.5953 -2.9995 0.0174 H 1 UNK 0.0269 28 H14 0.4875 -0.5881 0.7558 H 1 UNK 0.0646 29 H15 3.1226 0.3466 1.5406 H 1 UNK 0.2102 @BOND 1 9 10 1 2 9 8 1 3 5 6 ar 4 5 4 ar 5 6 1 ar 6 10 11 1 7 8 7 1 8 7 11 1 9 7 12 1 10 4 3 ar 11 1 12 1 12 1 2 ar 13 12 13 1 14 3 2 ar 15 2 14 1 16 3 15 1 17 4 16 1 18 5 17 1 19 6 18 1 20 7 19 1 21 8 20 1 22 8 21 1 23 9 22 1 24 9 23 1 25 10 24 1 26 10 25 1 27 11 26 1 28 11 27 1 29 12 28 1 30 13 29 1 @MOLECULE FDBF02227 24 24 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.7420 -0.8550 -0.0170 O.3 1 UNK -0.4580 2 C 0.1590 -0.8530 1.0160 C.2 1 UNK 0.2947 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 0.2417 5 C1 -2.8920 -1.4180 -0.9790 C.3 1 UNK 0.0076 6 C2 -1.9770 -1.5110 0.2380 C.3 1 UNK 0.1470 7 C3 -2.6890 -0.8110 1.3890 C.3 1 UNK 0.0297 8 C4 -4.1030 -0.5550 0.9020 C.3 1 UNK -0.0269 9 C5 -3.4920 1.0310 -0.9570 C.3 1 UNK -0.0414 10 C6 -5.2660 -0.6550 -1.3170 C.3 1 UNK -0.0414 11 H 1.0632 -0.3816 0.8574 H 1 UNK 0.1512 12 H1 -2.3410 -1.0990 -1.8390 H 1 UNK 0.0852 13 H2 -3.3276 -2.3640 -1.2245 H 1 UNK 0.0852 14 H3 -1.7702 -2.5350 0.4693 H 1 UNK 0.0790 15 H4 -2.2019 0.1126 1.6225 H 1 UNK 0.0355 16 H5 -2.6792 -1.4048 2.2790 H 1 UNK 0.0355 17 H6 -4.7378 -1.3867 1.1260 H 1 UNK 0.0816 18 H7 -4.5501 0.2962 1.3715 H 1 UNK 0.0816 19 H8 -2.5667 1.2370 -0.4608 H 1 UNK 0.0778 20 H9 -4.2310 1.7374 -0.6413 H 1 UNK 0.0778 21 H10 -3.3541 1.1080 -2.0153 H 1 UNK 0.0778 22 H11 -5.6003 -1.6429 -1.0779 H 1 UNK 0.0778 23 H12 -5.1229 -0.5730 -2.3742 H 1 UNK 0.0778 24 H13 -5.9999 0.0563 -1.0002 H 1 UNK 0.0778 @BOND 1 1 6 1 2 1 2 1 3 2 3 2 4 4 5 1 5 4 8 1 6 4 9 1 7 4 10 1 8 5 6 1 9 6 7 1 10 7 8 1 11 2 11 1 12 5 12 1 13 5 13 1 14 6 14 1 15 7 15 1 16 7 16 1 17 8 17 1 18 8 18 1 19 9 19 1 20 9 20 1 21 9 21 1 22 10 22 1 23 10 23 1 24 10 24 1 @MOLECULE FDBF02228 26 26 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.2050 -0.0320 -0.5170 C.3 1 UNK -0.0304 2 C1 3.3780 -0.1930 -2.0380 C.3 1 UNK -0.0613 3 C2 1.9640 0.7100 -0.1520 C.ar 1 UNK -0.0441 4 C3 0.7160 0.2000 -0.5100 C.ar 1 UNK -0.0160 5 C4 -0.4110 0.9080 -0.1590 C.ar 1 UNK 0.1335 6 C5 -0.3570 2.0990 0.5310 C.ar 1 UNK -0.0192 7 C6 0.8910 2.6080 0.8880 C.ar 1 UNK -0.0580 8 C7 2.0520 1.9140 0.5470 C.ar 1 UNK -0.0584 9 O -1.6630 0.3980 -0.5170 O.3 1 UNK -0.4115 10 C8 -2.2320 -0.4480 0.4400 C.2 1 UNK 0.4053 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 -0.2839 13 C9 -4.2250 -1.8350 0.9160 C.3 1 UNK 0.0032 14 H 4.0484 0.5019 -0.1316 H 1 UNK 0.0311 15 H1 3.1297 -1.0127 -0.0957 H 1 UNK 0.0311 16 H2 3.4567 0.7726 -2.4922 H 1 UNK 0.0233 17 H3 2.5313 -0.7086 -2.4407 H 1 UNK 0.0233 18 H4 4.2663 -0.7549 -2.2384 H 1 UNK 0.0233 19 H5 0.6393 -0.6897 -1.0273 H 1 UNK 0.0657 20 H6 -1.2223 2.6040 0.7785 H 1 UNK 0.0654 21 H7 0.9558 3.4989 1.4049 H 1 UNK 0.0619 22 H8 2.9755 2.2911 0.8117 H 1 UNK 0.0620 23 H9 -3.8581 -0.6735 -0.8264 H 1 UNK 0.1517 24 H10 -3.6647 -2.0085 1.8109 H 1 UNK 0.0427 25 H11 -4.3905 -2.7648 0.4129 H 1 UNK 0.0427 26 H12 -5.1665 -1.3916 1.1649 H 1 UNK 0.0427 @BOND 1 2 1 1 2 1 3 1 3 9 5 1 4 9 10 1 5 4 5 ar 6 4 3 ar 7 5 6 ar 8 3 8 ar 9 12 10 am 10 12 13 1 11 10 11 2 12 6 7 ar 13 8 7 ar 14 1 14 1 15 1 15 1 16 2 16 1 17 2 17 1 18 2 18 1 19 4 19 1 20 6 20 1 21 7 21 1 22 8 22 1 23 12 23 1 24 13 24 1 25 13 25 1 26 13 26 1 @MOLECULE FDBF02229 27 27 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.2050 -0.0320 -0.5170 C.3 1 UNK 0.0016 2 C1 3.3780 -0.1930 -2.0380 C.3 1 UNK -0.0172 3 C2 1.9640 0.7100 -0.1520 C.ar 1 UNK -0.0001 4 C3 0.7160 0.2000 -0.5100 C.ar 1 UNK -0.0533 5 C4 -0.4110 0.9080 -0.1590 C.ar 1 UNK -0.0613 6 C5 -0.3570 2.0990 0.5310 C.ar 1 UNK -0.0617 7 C6 0.8910 2.6080 0.8880 C.ar 1 UNK -0.0613 8 C7 2.0520 1.9140 0.5470 C.ar 1 UNK -0.0533 9 N 3.2620 -1.3730 0.0960 N.4 1 UNK 0.2361 10 C8 3.2250 -1.2590 1.5490 C.3 1 UNK -0.0428 11 C9 4.4640 -2.0710 -0.3430 C.3 1 UNK -0.0428 12 H 4.0014 0.5711 -0.1336 H 1 UNK 0.0901 13 H1 2.5833 -0.7957 -2.4255 H 1 UNK 0.0288 14 H2 4.3161 -0.6654 -2.2422 H 1 UNK 0.0288 15 H3 3.3548 0.7701 -2.5035 H 1 UNK 0.0288 16 H4 0.6393 -0.6897 -1.0273 H 1 UNK 0.0622 17 H5 -1.3345 0.5310 -0.4237 H 1 UNK 0.0618 18 H6 -1.2223 2.6040 0.7785 H 1 UNK 0.0618 19 H7 0.9558 3.4989 1.4049 H 1 UNK 0.0618 20 H8 2.9755 2.2911 0.8117 H 1 UNK 0.0622 21 H9 2.4510 -1.9148 -0.2026 H 1 UNK 0.2034 22 H10 4.0689 -0.6929 1.8839 H 1 UNK 0.0778 23 H11 3.2554 -2.2360 1.9843 H 1 UNK 0.0778 24 H12 2.3235 -0.7645 1.8451 H 1 UNK 0.0778 25 H13 5.3284 -1.5183 -0.0393 H 1 UNK 0.0778 26 H14 4.4547 -2.1612 -1.4091 H 1 UNK 0.0778 27 H15 4.4912 -3.0459 0.0972 H 1 UNK 0.0778 @BOND 1 2 1 1 2 1 3 1 3 1 9 1 4 4 5 ar 5 4 3 ar 6 11 9 1 7 5 6 ar 8 3 8 ar 9 9 10 1 10 6 7 ar 11 8 7 ar 12 1 12 1 13 2 13 1 14 2 14 1 15 2 15 1 16 4 16 1 17 5 17 1 18 6 18 1 19 7 19 1 20 8 20 1 21 9 21 1 22 10 22 1 23 10 23 1 24 10 24 1 25 11 25 1 26 11 26 1 27 11 27 1 @MOLECULE FDBF02230 18 19 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.1020 -1.6430 -0.0900 C.ar 1 UNK 0.0188 2 C1 -2.4410 -1.5250 -0.4770 C.ar 1 UNK -0.0510 3 C2 -3.3120 -2.6050 -0.3340 C.ar 1 UNK -0.0611 4 C3 -2.8500 -3.8090 0.1960 C.ar 1 UNK -0.0617 5 C4 -1.5160 -3.9340 0.5840 C.ar 1 UNK -0.0611 6 C5 -0.6440 -2.8540 0.4410 C.ar 1 UNK -0.0510 7 O 1.1010 -0.8500 -0.4580 O.2 1 UNK -0.4425 8 C6 -0.2050 -0.5330 -0.2370 C.ar 1 UNK 0.1549 9 C7 -0.3050 0.8320 -0.2140 C.ar 1 UNK 0.0737 10 N 0.9200 1.4040 -0.4190 N.ar 1 UNK -0.2240 11 C8 1.7100 0.3630 -0.5560 C.ar 1 UNK 0.1825 12 H -2.7859 -0.6352 -0.8699 H 1 UNK 0.0625 13 H1 -4.2991 -2.5128 -0.6207 H 1 UNK 0.0618 14 H2 -3.4950 -4.6077 0.3012 H 1 UNK 0.0618 15 H3 -1.1740 -4.8250 0.9767 H 1 UNK 0.0618 16 H4 0.3427 -2.9488 0.7280 H 1 UNK 0.0625 17 H5 -1.1814 1.3556 -0.0632 H 1 UNK 0.0868 18 H6 2.7233 0.4588 -0.7263 H 1 UNK 0.1255 @BOND 1 11 7 ar 2 11 10 ar 3 2 3 ar 4 2 1 ar 5 7 8 ar 6 10 9 ar 7 3 4 ar 8 8 9 ar 9 8 1 1 10 1 6 ar 11 4 5 ar 12 6 5 ar 13 2 12 1 14 3 13 1 15 4 14 1 16 5 15 1 17 6 16 1 18 9 17 1 19 11 18 1 @MOLECULE FDBF02231 18 19 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.5130 1.5810 -0.0080 C.ar 1 UNK 0.0034 2 C1 -1.8990 1.9400 1.2830 C.ar 1 UNK -0.0525 3 C2 -3.0730 2.6670 1.4830 C.ar 1 UNK -0.0611 4 C3 -3.8600 3.0350 0.3920 C.ar 1 UNK -0.0617 5 C4 -3.4730 2.6760 -0.8990 C.ar 1 UNK -0.0611 6 C5 -2.3000 1.9490 -1.0990 C.ar 1 UNK -0.0525 7 O 1.1010 -0.8500 -0.4580 O.2 1 UNK -0.4500 8 C6 -0.2050 -0.5330 -0.2370 C.ar 1 UNK 0.1197 9 C7 -0.3050 0.8320 -0.2140 C.ar 1 UNK 0.1090 10 N 0.9200 1.4040 -0.4190 N.ar 1 UNK -0.2162 11 C8 1.7100 0.3630 -0.5560 C.ar 1 UNK 0.1822 12 H -1.3165 1.6680 2.0903 H 1 UNK 0.0624 13 H1 -3.3590 2.9325 2.4384 H 1 UNK 0.0618 14 H2 -4.7283 3.5727 0.5399 H 1 UNK 0.0618 15 H3 -4.0550 2.9485 -1.7065 H 1 UNK 0.0618 16 H4 -2.0142 1.6833 -2.0544 H 1 UNK 0.0624 17 H5 -0.9803 -1.2021 -0.1097 H 1 UNK 0.1052 18 H6 2.7233 0.4588 -0.7263 H 1 UNK 0.1255 @BOND 1 6 5 ar 2 6 1 ar 3 5 4 ar 4 11 7 ar 5 11 10 ar 6 7 8 ar 7 10 9 ar 8 8 9 ar 9 9 1 1 10 1 2 ar 11 4 3 ar 12 2 3 ar 13 2 12 1 14 3 13 1 15 4 14 1 16 5 15 1 17 6 16 1 18 8 17 1 19 11 18 1 @MOLECULE FDBF02232 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.1600 0.3390 -0.8000 C.3 1 UNK 0.0121 2 O 1.1010 -0.8500 -0.4580 O.2 1 UNK -0.4482 3 C1 -0.2050 -0.5330 -0.2370 C.ar 1 UNK 0.1121 4 C2 -0.3050 0.8320 -0.2140 C.ar 1 UNK 0.0659 5 N 0.9200 1.4040 -0.4190 N.ar 1 UNK -0.2220 6 C3 1.7100 0.3630 -0.5560 C.ar 1 UNK 0.1922 7 H 3.4948 -0.6755 -0.8603 H 1 UNK 0.0324 8 H1 3.6650 0.8341 0.0029 H 1 UNK 0.0324 9 H2 3.3752 0.8409 -1.7201 H 1 UNK 0.0324 10 H3 -0.9803 -1.2021 -0.1097 H 1 UNK 0.1046 11 H4 -1.1814 1.3556 -0.0632 H 1 UNK 0.0862 @BOND 1 1 6 1 2 6 2 ar 3 6 5 ar 4 2 3 ar 5 5 4 ar 6 3 4 ar 7 1 7 1 8 1 8 1 9 1 9 1 10 3 10 1 11 4 11 1 @MOLECULE FDBF02233 21 22 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.1020 -1.6430 -0.0900 C.ar 1 UNK 0.0188 2 C1 -2.4410 -1.5250 -0.4770 C.ar 1 UNK -0.0510 3 C2 -3.3120 -2.6050 -0.3340 C.ar 1 UNK -0.0611 4 C3 -2.8500 -3.8090 0.1960 C.ar 1 UNK -0.0617 5 C4 -1.5160 -3.9340 0.5840 C.ar 1 UNK -0.0611 6 C5 -0.6440 -2.8540 0.4410 C.ar 1 UNK -0.0510 7 C6 3.1600 0.3390 -0.8000 C.3 1 UNK 0.0122 8 O 1.1010 -0.8500 -0.4580 O.2 1 UNK -0.4401 9 C7 -0.2050 -0.5330 -0.2370 C.ar 1 UNK 0.1551 10 C8 -0.3050 0.8320 -0.2140 C.ar 1 UNK 0.0739 11 N 0.9200 1.4040 -0.4190 N.ar 1 UNK -0.2214 12 C9 1.7100 0.3630 -0.5560 C.ar 1 UNK 0.1931 13 H -2.7859 -0.6352 -0.8699 H 1 UNK 0.0625 14 H1 -4.2991 -2.5128 -0.6207 H 1 UNK 0.0618 15 H2 -3.4950 -4.6077 0.3012 H 1 UNK 0.0618 16 H3 -1.1740 -4.8250 0.9767 H 1 UNK 0.0618 17 H4 0.3427 -2.9488 0.7280 H 1 UNK 0.0625 18 H5 3.4948 -0.6755 -0.8603 H 1 UNK 0.0324 19 H6 3.6650 0.8341 0.0029 H 1 UNK 0.0324 20 H7 3.3752 0.8409 -1.7201 H 1 UNK 0.0324 21 H8 -1.1814 1.3556 -0.0632 H 1 UNK 0.0868 @BOND 1 7 12 1 2 12 8 ar 3 12 11 ar 4 2 3 ar 5 2 1 ar 6 8 9 ar 7 11 10 ar 8 3 4 ar 9 9 10 ar 10 9 1 1 11 1 6 ar 12 4 5 ar 13 6 5 ar 14 2 13 1 15 3 14 1 16 4 15 1 17 5 16 1 18 6 17 1 19 7 18 1 20 7 19 1 21 7 20 1 22 10 21 1 @MOLECULE FDBF02234 21 22 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.5130 1.5810 -0.0080 C.ar 1 UNK 0.0034 2 C1 -1.8990 1.9400 1.2830 C.ar 1 UNK -0.0525 3 C2 -3.0730 2.6670 1.4830 C.ar 1 UNK -0.0611 4 C3 -3.8600 3.0350 0.3920 C.ar 1 UNK -0.0617 5 C4 -3.4730 2.6760 -0.8990 C.ar 1 UNK -0.0611 6 C5 -2.3000 1.9490 -1.0990 C.ar 1 UNK -0.0525 7 C6 3.1600 0.3390 -0.8000 C.3 1 UNK 0.0121 8 O 1.1010 -0.8500 -0.4580 O.2 1 UNK -0.4475 9 C7 -0.2050 -0.5330 -0.2370 C.ar 1 UNK 0.1199 10 C8 -0.3050 0.8320 -0.2140 C.ar 1 UNK 0.1092 11 N 0.9200 1.4040 -0.4190 N.ar 1 UNK -0.2136 12 C9 1.7100 0.3630 -0.5560 C.ar 1 UNK 0.1928 13 H -1.3165 1.6680 2.0903 H 1 UNK 0.0624 14 H1 -3.3590 2.9325 2.4384 H 1 UNK 0.0618 15 H2 -4.7283 3.5727 0.5399 H 1 UNK 0.0618 16 H3 -4.0550 2.9485 -1.7065 H 1 UNK 0.0618 17 H4 -2.0142 1.6833 -2.0544 H 1 UNK 0.0624 18 H5 3.4948 -0.6755 -0.8603 H 1 UNK 0.0324 19 H6 3.6650 0.8341 0.0029 H 1 UNK 0.0324 20 H7 3.3752 0.8409 -1.7201 H 1 UNK 0.0324 21 H8 -0.9803 -1.2021 -0.1097 H 1 UNK 0.1052 @BOND 1 6 5 ar 2 6 1 ar 3 5 4 ar 4 7 12 1 5 12 8 ar 6 12 11 ar 7 8 9 ar 8 11 10 ar 9 9 10 ar 10 10 1 1 11 1 2 ar 12 4 3 ar 13 2 3 ar 14 2 13 1 15 3 14 1 16 4 15 1 17 5 16 1 18 6 17 1 19 7 18 1 20 7 19 1 21 7 20 1 22 9 21 1 @MOLECULE FDBF02235 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.1010 -0.8500 -0.4580 O.2 1 UNK -0.4506 2 C -0.2050 -0.5330 -0.2370 C.ar 1 UNK 0.1118 3 C1 -0.3050 0.8320 -0.2140 C.ar 1 UNK 0.0657 4 N 0.9200 1.4040 -0.4190 N.ar 1 UNK -0.2247 5 C2 1.7100 0.3630 -0.5560 C.ar 1 UNK 0.1816 6 H -0.9803 -1.2021 -0.1097 H 1 UNK 0.1046 7 H1 -1.1814 1.3556 -0.0632 H 1 UNK 0.0862 8 H2 2.7233 0.4588 -0.7263 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 2 6 1 7 3 7 1 8 5 8 1 @MOLECULE FDBF02236 16 15 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.6130 0.4710 0.0240 C.3 1 UNK -0.0584 2 N -4.3370 -0.0400 -0.0170 N.4 1 UNK 0.2239 3 C1 -3.0990 -0.8050 -0.0120 C.3 1 UNK 0.0242 4 C2 -0.5470 -0.5210 0.0220 C.3 1 UNK 0.0083 5 O -2.0480 1.3700 0.0050 O.2 1 UNK -0.2918 6 C3 -1.9170 0.1470 0.0020 C.2 1 UNK 0.1770 7 H 1.5396 -0.0638 0.0383 H 1 UNK 0.0234 8 H1 0.5476 1.0945 0.8911 H 1 UNK 0.0234 9 H2 0.5649 1.0777 -0.8560 H 1 UNK 0.0234 10 H3 -5.1317 -0.6793 -0.0264 H 1 UNK 0.1998 11 H4 -4.3673 0.5523 -0.8468 H 1 UNK 0.1998 12 H5 -4.3797 0.5432 0.8187 H 1 UNK 0.1998 13 H6 -3.0541 -1.4168 -0.8887 H 1 UNK 0.0894 14 H7 -3.0670 -1.4267 0.8583 H 1 UNK 0.0894 15 H8 -0.4602 -1.1421 -0.8449 H 1 UNK 0.0341 16 H9 -0.4833 -1.0822 0.9308 H 1 UNK 0.0341 @BOND 1 2 3 1 2 3 6 1 3 6 5 2 4 6 4 1 5 4 1 1 6 1 7 1 7 1 8 1 8 1 9 1 9 2 10 1 10 2 11 1 11 2 12 1 12 3 13 1 13 3 14 1 14 4 15 1 15 4 16 1 @MOLECULE FDBF02237 14 14 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 0.0766 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 -0.3377 5 C -1.5470 0.7430 -0.3990 C.ar 1 UNK 0.0548 6 C1 -2.6030 0.0280 0.0260 C.ar 1 UNK 0.2326 7 N2 -3.2830 0.7330 0.9880 N.ar 1 UNK -0.2129 8 C2 -2.6130 1.8570 1.1150 C.ar 1 UNK 0.0983 9 C3 -0.6070 3.0080 0.1900 C.3 1 UNK 0.0128 10 H -0.8662 0.4514 -1.1177 H 1 UNK 0.0849 11 H1 -2.8702 2.6131 1.7687 H 1 UNK 0.1029 12 H2 0.1421 2.7890 -0.5420 H 1 UNK 0.0456 13 H3 -0.1422 3.1586 1.1420 H 1 UNK 0.0456 14 H4 -1.1344 3.8947 -0.0937 H 1 UNK 0.0456 @BOND 1 1 2 2 2 2 3 2 3 2 6 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 5 10 1 11 8 11 1 12 9 12 1 13 9 13 1 14 9 14 1 @MOLECULE FDBF02238 13 14 0 0 0 SMALL GASTEIGER @ATOM 1 N 2.8460 1.1500 -0.9040 N.ar 1 UNK -0.3419 2 C 2.1580 0.0840 -0.4000 C.ar 1 UNK 0.1034 3 C1 0.8750 -0.4040 -0.5600 C.ar 1 UNK 0.0563 4 N1 0.5360 -1.5200 0.1230 N.ar 1 UNK -0.2415 5 C2 1.4810 -2.0800 0.9150 C.ar 1 UNK 0.1184 6 N2 2.7520 -1.6760 1.1310 N.ar 1 UNK -0.2146 7 C3 3.0630 -0.5560 0.4350 C.ar 1 UNK 0.1806 8 N3 4.2710 0.0940 0.4460 N.ar 1 UNK -0.2165 9 C4 4.1070 1.1140 -0.3690 C.ar 1 UNK 0.0962 10 H 2.4998 1.8211 -1.5356 H 1 UNK 0.1669 11 H1 0.1984 0.0679 -1.1802 H 1 UNK 0.0852 12 H2 1.1910 -2.9306 1.4223 H 1 UNK 0.1047 13 H3 4.8425 1.8063 -0.5806 H 1 UNK 0.1027 @BOND 1 1 2 ar 2 1 9 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 9 ar 11 1 10 1 12 3 11 1 13 5 12 1 14 9 13 1 @MOLECULE FDBF02239 22 22 0 0 0 SMALL GASTEIGER @ATOM 1 O 12.6800 -12.8710 0.0570 O.3 1 UNK -0.4614 2 C 12.3750 -13.5010 -1.0850 C.2 1 UNK 0.3042 3 C1 12.1620 -12.7040 -2.3450 C.3 1 UNK 0.0332 4 O1 12.2840 -14.7170 -1.1040 O.2 1 UNK -0.2512 5 C2 12.6420 -11.4400 -0.0480 C.3 1 UNK 0.1072 6 C3 13.6270 -10.8480 0.9770 C.3 1 UNK 0.0079 7 C4 13.5100 -9.3070 0.9300 C.3 1 UNK 0.0510 8 O2 12.1670 -8.8740 1.1840 O.3 1 UNK -0.3795 9 C5 11.2760 -9.3760 0.1820 C.3 1 UNK 0.0510 10 C6 11.2210 -10.9180 0.2480 C.3 1 UNK 0.0079 11 H 11.9285 -13.3674 -3.1514 H 1 UNK 0.0342 12 H1 13.0533 -12.1596 -2.5776 H 1 UNK 0.0342 13 H2 11.3528 -12.0188 -2.2011 H 1 UNK 0.0342 14 H3 12.9141 -11.1476 -1.0407 H 1 UNK 0.0735 15 H4 14.6257 -11.1426 0.7307 H 1 UNK 0.0323 16 H5 13.3958 -11.2052 1.9588 H 1 UNK 0.0323 17 H6 13.8081 -8.9651 -0.0391 H 1 UNK 0.0561 18 H7 14.1436 -8.8989 1.6895 H 1 UNK 0.0561 19 H8 10.2963 -8.9791 0.3482 H 1 UNK 0.0561 20 H9 11.6295 -9.0783 -0.7831 H 1 UNK 0.0561 21 H10 10.9111 -11.2321 1.2228 H 1 UNK 0.0323 22 H11 10.5200 -11.3031 -0.4627 H 1 UNK 0.0323 @BOND 1 3 2 1 2 4 2 2 3 2 1 1 4 5 1 1 5 5 10 1 6 5 6 1 7 9 10 1 8 9 8 1 9 7 6 1 10 7 8 1 11 3 11 1 12 3 12 1 13 3 13 1 14 5 14 1 15 6 15 1 16 6 16 1 17 7 17 1 18 7 18 1 19 9 19 1 20 9 20 1 21 10 21 1 22 10 22 1 @MOLECULE FDBF02240 22 22 0 0 0 SMALL GASTEIGER @ATOM 1 O 14.9430 -11.2600 0.5760 O.3 1 UNK -0.4592 2 C 15.7900 -11.3810 1.6030 C.2 1 UNK 0.3043 3 C1 17.2030 -11.7070 1.2160 C.3 1 UNK 0.0332 4 O1 15.4730 -11.2530 2.7760 O.2 1 UNK -0.2512 5 C2 12.6420 -11.4400 -0.0480 C.3 1 UNK -0.0114 6 C3 13.6270 -10.8480 0.9770 C.3 1 UNK 0.1263 7 C4 13.5100 -9.3070 0.9300 C.3 1 UNK 0.0846 8 O2 12.1670 -8.8740 1.1840 O.3 1 UNK -0.3761 9 C5 11.2760 -9.3760 0.1820 C.3 1 UNK 0.0479 10 C6 11.2210 -10.9180 0.2480 C.3 1 UNK -0.0260 11 H 17.2741 -11.7762 0.1506 H 1 UNK 0.0342 12 H1 17.4862 -12.6414 1.6538 H 1 UNK 0.0342 13 H2 17.8561 -10.9358 1.5677 H 1 UNK 0.0342 14 H3 12.9327 -11.1447 -1.0345 H 1 UNK 0.0302 15 H4 12.6526 -12.5077 0.0209 H 1 UNK 0.0302 16 H5 13.4216 -11.1803 1.9731 H 1 UNK 0.0757 17 H6 13.8081 -8.9651 -0.0391 H 1 UNK 0.0597 18 H7 14.1436 -8.8989 1.6895 H 1 UNK 0.0597 19 H8 10.2963 -8.9791 0.3482 H 1 UNK 0.0560 20 H9 11.6295 -9.0783 -0.7831 H 1 UNK 0.0560 21 H10 10.9111 -11.2321 1.2228 H 1 UNK 0.0288 22 H11 10.5200 -11.3031 -0.4627 H 1 UNK 0.0288 @BOND 1 5 10 1 2 5 6 1 3 9 10 1 4 9 8 1 5 1 6 1 6 1 2 1 7 7 6 1 8 7 8 1 9 3 2 1 10 2 4 2 11 3 11 1 12 3 12 1 13 3 13 1 14 5 14 1 15 5 15 1 16 6 16 1 17 7 17 1 18 7 18 1 19 9 19 1 20 9 20 1 21 10 21 1 22 10 22 1 @MOLECULE FDBF02241 22 22 0 0 0 SMALL GASTEIGER @ATOM 1 O 10.2860 -11.4430 -0.7090 O.3 1 UNK -0.4592 2 C 9.0420 -11.5220 -0.2250 C.2 1 UNK 0.3043 3 C1 8.0110 -12.0100 -1.2020 C.3 1 UNK 0.0332 4 O1 8.7350 -11.2350 0.9220 O.2 1 UNK -0.2512 5 C2 12.6420 -11.4400 -0.0480 C.3 1 UNK -0.0114 6 C3 13.6270 -10.8480 0.9770 C.3 1 UNK -0.0260 7 C4 13.5100 -9.3070 0.9300 C.3 1 UNK 0.0479 8 O2 12.1670 -8.8740 1.1840 O.3 1 UNK -0.3761 9 C5 11.2760 -9.3760 0.1820 C.3 1 UNK 0.0846 10 C6 11.2210 -10.9180 0.2480 C.3 1 UNK 0.1263 11 H 8.4775 -12.2056 -2.1449 H 1 UNK 0.0342 12 H1 7.2553 -11.2627 -1.3261 H 1 UNK 0.0342 13 H2 7.5656 -12.9094 -0.8310 H 1 UNK 0.0342 14 H3 12.9327 -11.1447 -1.0345 H 1 UNK 0.0302 15 H4 12.6526 -12.5077 0.0209 H 1 UNK 0.0302 16 H5 14.6257 -11.1426 0.7307 H 1 UNK 0.0288 17 H6 13.3958 -11.2052 1.9588 H 1 UNK 0.0288 18 H7 13.8081 -8.9651 -0.0391 H 1 UNK 0.0560 19 H8 14.1436 -8.8989 1.6895 H 1 UNK 0.0560 20 H9 10.2963 -8.9791 0.3482 H 1 UNK 0.0597 21 H10 11.6295 -9.0783 -0.7831 H 1 UNK 0.0597 22 H11 10.8919 -11.2347 1.2156 H 1 UNK 0.0757 @BOND 1 3 2 1 2 1 2 1 3 1 10 1 4 2 4 2 5 5 10 1 6 5 6 1 7 9 10 1 8 9 8 1 9 7 6 1 10 7 8 1 11 3 11 1 12 3 12 1 13 3 13 1 14 5 14 1 15 5 15 1 16 6 16 1 17 6 17 1 18 7 18 1 19 7 19 1 20 9 20 1 21 9 21 1 22 10 22 1 @MOLECULE FDBF02242 17 17 0 0 0 SMALL GASTEIGER @ATOM 1 S 14.5640 -8.5200 2.1860 S.3 1 UNK -0.1473 2 C 12.6420 -11.4400 -0.0480 C.3 1 UNK -0.0479 3 C1 13.6270 -10.8480 0.9770 C.3 1 UNK -0.0173 4 C2 13.5100 -9.3070 0.9300 C.3 1 UNK 0.1013 5 O 12.1670 -8.8740 1.1840 O.3 1 UNK -0.3663 6 C3 11.2760 -9.3760 0.1820 C.3 1 UNK 0.0491 7 C4 11.2210 -10.9180 0.2480 C.3 1 UNK -0.0293 8 H 15.8566 -8.8964 1.9936 H 1 UNK 0.1041 9 H1 12.9327 -11.1447 -1.0345 H 1 UNK 0.0267 10 H2 12.6526 -12.5077 0.0209 H 1 UNK 0.0267 11 H3 14.6257 -11.1426 0.7307 H 1 UNK 0.0298 12 H4 13.3958 -11.2052 1.9588 H 1 UNK 0.0298 13 H5 13.8183 -9.0201 -0.0536 H 1 UNK 0.0710 14 H6 10.2963 -8.9791 0.3482 H 1 UNK 0.0560 15 H7 11.6295 -9.0783 -0.7831 H 1 UNK 0.0560 16 H8 10.9111 -11.2321 1.2228 H 1 UNK 0.0287 17 H9 10.5200 -11.3031 -0.4627 H 1 UNK 0.0287 @BOND 1 2 7 1 2 2 3 1 3 6 7 1 4 6 5 1 5 4 3 1 6 4 5 1 7 4 1 1 8 1 8 1 9 2 9 1 10 2 10 1 11 3 11 1 12 3 12 1 13 4 13 1 14 6 14 1 15 6 15 1 16 7 16 1 17 7 17 1 @MOLECULE FDBF02243 25 25 0 0 0 SMALL GASTEIGER @ATOM 1 C 9.8880 -8.7400 0.3760 C.3 1 UNK -0.0387 2 O 14.9430 -11.2600 0.5760 O.3 1 UNK -0.4592 3 C1 15.7900 -11.3810 1.6030 C.2 1 UNK 0.3043 4 C2 17.2030 -11.7070 1.2160 C.3 1 UNK 0.0332 5 O1 15.4730 -11.2530 2.7760 O.2 1 UNK -0.2512 6 C3 12.6420 -11.4400 -0.0480 C.3 1 UNK -0.0111 7 C4 13.6270 -10.8480 0.9770 C.3 1 UNK 0.1263 8 C5 13.5100 -9.3070 0.9300 C.3 1 UNK 0.0850 9 O2 12.1670 -8.8740 1.1840 O.3 1 UNK -0.3732 10 C6 11.2760 -9.3760 0.1820 C.3 1 UNK 0.0562 11 C7 11.2210 -10.9180 0.2480 C.3 1 UNK -0.0234 12 H 9.2178 -9.1119 -0.3706 H 1 UNK 0.0254 13 H1 9.9672 -7.6767 0.2864 H 1 UNK 0.0254 14 H2 9.5140 -8.9893 1.3470 H 1 UNK 0.0254 15 H3 17.2741 -11.7762 0.1506 H 1 UNK 0.0342 16 H4 17.4862 -12.6414 1.6538 H 1 UNK 0.0342 17 H5 17.8561 -10.9358 1.5677 H 1 UNK 0.0342 18 H6 12.9327 -11.1447 -1.0345 H 1 UNK 0.0302 19 H7 12.6526 -12.5077 0.0209 H 1 UNK 0.0302 20 H8 13.4216 -11.1803 1.9731 H 1 UNK 0.0757 21 H9 13.8081 -8.9651 -0.0391 H 1 UNK 0.0597 22 H10 14.1436 -8.8989 1.6895 H 1 UNK 0.0597 23 H11 11.6297 -9.1127 -0.7929 H 1 UNK 0.0593 24 H12 10.9111 -11.2321 1.2228 H 1 UNK 0.0291 25 H13 10.5200 -11.3031 -0.4627 H 1 UNK 0.0291 @BOND 1 6 11 1 2 6 7 1 3 10 11 1 4 10 1 1 5 10 9 1 6 2 7 1 7 2 3 1 8 8 7 1 9 8 9 1 10 4 3 1 11 3 5 2 12 1 12 1 13 1 13 1 14 1 14 1 15 4 15 1 16 4 16 1 17 4 17 1 18 6 18 1 19 6 19 1 20 7 20 1 21 8 21 1 22 8 22 1 23 10 23 1 24 11 24 1 25 11 25 1 @MOLECULE FDBF02244 25 25 0 0 0 SMALL GASTEIGER @ATOM 1 C 9.8880 -8.7400 0.3760 C.3 1 UNK -0.0352 2 O 10.2860 -11.4430 -0.7090 O.3 1 UNK -0.4589 3 C1 9.0420 -11.5220 -0.2250 C.2 1 UNK 0.3043 4 C2 8.0110 -12.0100 -1.2020 C.3 1 UNK 0.0332 5 O1 8.7350 -11.2350 0.9220 O.2 1 UNK -0.2512 6 C3 12.6420 -11.4400 -0.0480 C.3 1 UNK -0.0111 7 C4 13.6270 -10.8480 0.9770 C.3 1 UNK -0.0260 8 C5 13.5100 -9.3070 0.9300 C.3 1 UNK 0.0483 9 O2 12.1670 -8.8740 1.1840 O.3 1 UNK -0.3732 10 C6 11.2760 -9.3760 0.1820 C.3 1 UNK 0.0927 11 C7 11.2210 -10.9180 0.2480 C.3 1 UNK 0.1288 12 H 9.2178 -9.1119 -0.3706 H 1 UNK 0.0256 13 H1 9.9672 -7.6767 0.2864 H 1 UNK 0.0256 14 H2 9.5140 -8.9893 1.3470 H 1 UNK 0.0256 15 H3 8.4775 -12.2056 -2.1449 H 1 UNK 0.0342 16 H4 7.2553 -11.2627 -1.3261 H 1 UNK 0.0342 17 H5 7.5656 -12.9094 -0.8310 H 1 UNK 0.0342 18 H6 12.9327 -11.1447 -1.0345 H 1 UNK 0.0302 19 H7 12.6526 -12.5077 0.0209 H 1 UNK 0.0302 20 H8 14.6257 -11.1426 0.7307 H 1 UNK 0.0288 21 H9 13.3958 -11.2052 1.9588 H 1 UNK 0.0288 22 H10 13.8081 -8.9651 -0.0391 H 1 UNK 0.0560 23 H11 14.1436 -8.8989 1.6895 H 1 UNK 0.0560 24 H12 11.6297 -9.1127 -0.7929 H 1 UNK 0.0630 25 H13 10.8919 -11.2347 1.2156 H 1 UNK 0.0760 @BOND 1 4 3 1 2 2 3 1 3 2 11 1 4 3 5 2 5 6 11 1 6 6 7 1 7 10 11 1 8 10 1 1 9 10 9 1 10 8 7 1 11 8 9 1 12 1 12 1 13 1 13 1 14 1 14 1 15 4 15 1 16 4 16 1 17 4 17 1 18 6 18 1 19 6 19 1 20 7 20 1 21 7 21 1 22 8 22 1 23 8 23 1 24 10 24 1 25 11 25 1 @MOLECULE FDBF02245 20 20 0 0 0 SMALL GASTEIGER @ATOM 1 C 9.8880 -8.7400 0.3760 C.3 1 UNK -0.0386 2 S 14.5640 -8.5200 2.1860 S.3 1 UNK -0.1473 3 C1 12.6420 -11.4400 -0.0480 C.3 1 UNK -0.0476 4 C2 13.6270 -10.8480 0.9770 C.3 1 UNK -0.0173 5 C3 13.5100 -9.3070 0.9300 C.3 1 UNK 0.1017 6 O 12.1670 -8.8740 1.1840 O.3 1 UNK -0.3634 7 C4 11.2760 -9.3760 0.1820 C.3 1 UNK 0.0573 8 C5 11.2210 -10.9180 0.2480 C.3 1 UNK -0.0267 9 H 9.2178 -9.1119 -0.3706 H 1 UNK 0.0255 10 H1 9.9672 -7.6767 0.2864 H 1 UNK 0.0255 11 H2 9.5140 -8.9893 1.3470 H 1 UNK 0.0255 12 H3 15.8566 -8.8964 1.9936 H 1 UNK 0.1041 13 H4 12.9327 -11.1447 -1.0345 H 1 UNK 0.0267 14 H5 12.6526 -12.5077 0.0209 H 1 UNK 0.0267 15 H6 14.6257 -11.1426 0.7307 H 1 UNK 0.0298 16 H7 13.3958 -11.2052 1.9588 H 1 UNK 0.0298 17 H8 13.8183 -9.0201 -0.0536 H 1 UNK 0.0710 18 H9 11.6297 -9.1127 -0.7929 H 1 UNK 0.0593 19 H10 10.9111 -11.2321 1.2228 H 1 UNK 0.0290 20 H11 10.5200 -11.3031 -0.4627 H 1 UNK 0.0290 @BOND 1 3 8 1 2 3 4 1 3 7 8 1 4 7 1 1 5 7 6 1 6 5 4 1 7 5 6 1 8 5 2 1 9 1 9 1 10 1 10 1 11 1 11 1 12 2 12 1 13 3 13 1 14 3 14 1 15 4 15 1 16 4 16 1 17 5 17 1 18 7 18 1 19 8 19 1 20 8 20 1 @MOLECULE FDBF02246 25 25 0 0 0 SMALL GASTEIGER @ATOM 1 O 9.9700 -7.3350 0.0980 O.3 1 UNK -0.4622 2 C 8.7980 -6.7010 0.2390 C.2 1 UNK 0.3040 3 O1 8.7210 -5.5000 0.0340 O.2 1 UNK -0.2512 4 C1 7.5770 -7.4790 0.6540 C.3 1 UNK 0.0332 5 C2 9.8880 -8.7400 0.3760 C.3 1 UNK 0.1185 6 C3 12.6420 -11.4400 -0.0480 C.3 1 UNK -0.0485 7 C4 13.6270 -10.8480 0.9770 C.3 1 UNK -0.0294 8 C5 13.5100 -9.3070 0.9300 C.3 1 UNK 0.0482 9 O2 12.1670 -8.8740 1.1840 O.3 1 UNK -0.3732 10 C6 11.2760 -9.3760 0.1820 C.3 1 UNK 0.0927 11 C7 11.2210 -10.9180 0.2480 C.3 1 UNK -0.0233 12 H 6.7375 -6.8185 0.7165 H 1 UNK 0.0342 13 H1 7.7486 -7.9292 1.6094 H 1 UNK 0.0342 14 H2 7.3774 -8.2420 -0.0691 H 1 UNK 0.0342 15 H3 9.1884 -9.1968 -0.2924 H 1 UNK 0.0724 16 H4 9.5622 -8.8886 1.3843 H 1 UNK 0.0724 17 H5 12.9327 -11.1447 -1.0345 H 1 UNK 0.0267 18 H6 12.6526 -12.5077 0.0209 H 1 UNK 0.0267 19 H7 14.6257 -11.1426 0.7307 H 1 UNK 0.0287 20 H8 13.3958 -11.2052 1.9588 H 1 UNK 0.0287 21 H9 13.8081 -8.9651 -0.0391 H 1 UNK 0.0560 22 H10 14.1436 -8.8989 1.6895 H 1 UNK 0.0560 23 H11 11.6297 -9.1127 -0.7929 H 1 UNK 0.0630 24 H12 10.9111 -11.2321 1.2228 H 1 UNK 0.0291 25 H13 10.5200 -11.3031 -0.4627 H 1 UNK 0.0291 @BOND 1 6 11 1 2 6 7 1 3 3 2 2 4 1 2 1 5 1 5 1 6 10 11 1 7 10 5 1 8 10 9 1 9 2 4 1 10 8 7 1 11 8 9 1 12 4 12 1 13 4 13 1 14 4 14 1 15 5 15 1 16 5 16 1 17 6 17 1 18 6 18 1 19 7 19 1 20 7 20 1 21 8 21 1 22 8 22 1 23 10 23 1 24 11 24 1 25 11 25 1 @MOLECULE FDBF02247 25 25 0 0 0 SMALL GASTEIGER @ATOM 1 O 12.6800 -12.8710 0.0570 O.3 1 UNK -0.4614 2 C 12.3750 -13.5010 -1.0850 C.2 1 UNK 0.3042 3 C1 12.1620 -12.7040 -2.3450 C.3 1 UNK 0.0332 4 O1 12.2840 -14.7170 -1.1040 O.2 1 UNK -0.2512 5 C2 9.8880 -8.7400 0.3760 C.3 1 UNK -0.0386 6 C3 12.6420 -11.4400 -0.0480 C.3 1 UNK 0.1075 7 C4 13.6270 -10.8480 0.9770 C.3 1 UNK 0.0079 8 C5 13.5100 -9.3070 0.9300 C.3 1 UNK 0.0514 9 O2 12.1670 -8.8740 1.1840 O.3 1 UNK -0.3766 10 C6 11.2760 -9.3760 0.1820 C.3 1 UNK 0.0592 11 C7 11.2210 -10.9180 0.2480 C.3 1 UNK 0.0105 12 H 11.9285 -13.3674 -3.1514 H 1 UNK 0.0342 13 H1 13.0533 -12.1596 -2.5776 H 1 UNK 0.0342 14 H2 11.3528 -12.0188 -2.2011 H 1 UNK 0.0342 15 H3 9.2178 -9.1119 -0.3706 H 1 UNK 0.0255 16 H4 9.9672 -7.6767 0.2864 H 1 UNK 0.0255 17 H5 9.5140 -8.9893 1.3470 H 1 UNK 0.0255 18 H6 12.9141 -11.1476 -1.0407 H 1 UNK 0.0735 19 H7 14.6257 -11.1426 0.7307 H 1 UNK 0.0323 20 H8 13.3958 -11.2052 1.9588 H 1 UNK 0.0323 21 H9 13.8081 -8.9651 -0.0391 H 1 UNK 0.0561 22 H10 14.1436 -8.8989 1.6895 H 1 UNK 0.0561 23 H11 11.6297 -9.1127 -0.7929 H 1 UNK 0.0594 24 H12 10.9111 -11.2321 1.2228 H 1 UNK 0.0326 25 H13 10.5200 -11.3031 -0.4627 H 1 UNK 0.0326 @BOND 1 3 2 1 2 4 2 2 3 2 1 1 4 6 1 1 5 6 11 1 6 6 7 1 7 10 11 1 8 10 5 1 9 10 9 1 10 8 7 1 11 8 9 1 12 3 12 1 13 3 13 1 14 3 14 1 15 5 15 1 16 5 16 1 17 5 17 1 18 6 18 1 19 7 19 1 20 7 20 1 21 8 21 1 22 8 22 1 23 10 23 1 24 11 24 1 25 11 25 1 @MOLECULE FDBF02248 23 23 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.1520 -0.0930 -1.0280 C.3 1 UNK -0.0104 2 O 2.3570 1.7530 -0.2690 O.co2 1 UNK -0.5498 3 C1 2.2950 0.3990 -0.1920 C.2 1 UNK 0.0420 4 O1 3.0690 -0.2800 0.4670 O.co2 1 UNK -0.5498 5 C2 -0.1450 -0.1810 -0.2030 C.3 1 UNK -0.0360 6 C3 -1.2860 -0.6920 -1.1130 C.3 1 UNK -0.0499 7 C4 -2.6660 -0.6130 -0.4610 C.3 1 UNK -0.0528 8 C5 -2.9670 0.7910 0.0520 C.3 1 UNK -0.0530 9 C6 -1.8750 1.3010 0.9870 C.3 1 UNK -0.0528 10 C7 -0.4940 1.2250 0.3370 C.3 1 UNK -0.0499 11 H 1.0010 0.5820 -1.8444 H 1 UNK 0.0327 12 H1 1.3920 -1.0721 -1.3868 H 1 UNK 0.0327 13 H2 -0.0166 -0.8549 0.6181 H 1 UNK 0.0304 14 H3 -1.2983 -0.1013 -2.0051 H 1 UNK 0.0268 15 H4 -1.0908 -1.7248 -1.3135 H 1 UNK 0.0268 16 H5 -2.7012 -1.2975 0.3607 H 1 UNK 0.0265 17 H6 -3.3989 -0.8629 -1.1994 H 1 UNK 0.0265 18 H7 -3.8962 0.7738 0.5822 H 1 UNK 0.0265 19 H8 -3.0160 1.4486 -0.7906 H 1 UNK 0.0265 20 H9 -1.8733 0.7052 1.8758 H 1 UNK 0.0265 21 H10 -2.0814 2.3262 1.2133 H 1 UNK 0.0265 22 H11 -0.4642 1.9180 -0.4777 H 1 UNK 0.0268 23 H12 0.2245 1.4593 1.0945 H 1 UNK 0.0268 @BOND 1 6 7 1 2 6 5 1 3 1 5 1 4 1 3 1 5 7 8 1 6 2 3 ar 7 5 10 1 8 3 4 ar 9 8 9 1 10 10 9 1 11 1 11 1 12 1 12 1 13 5 13 1 14 6 14 1 15 6 15 1 16 7 16 1 17 7 17 1 18 8 18 1 19 8 19 1 20 9 20 1 21 9 21 1 22 10 22 1 23 10 23 1 @MOLECULE FDBF02249 24 24 0 0 0 SMALL GASTEIGER @ATOM 1 N 0.4600 -2.4490 0.4610 N.4 1 UNK 0.2187 2 C 0.0990 -1.1620 0.9600 C.3 1 UNK -0.0325 3 C1 -0.1450 -0.1810 -0.2030 C.3 1 UNK -0.0009 4 C2 -1.2860 -0.6920 -1.1130 C.3 1 UNK -0.0454 5 C3 -2.6660 -0.6130 -0.4610 C.3 1 UNK -0.0526 6 C4 -2.9670 0.7910 0.0520 C.3 1 UNK -0.0530 7 C5 -1.8750 1.3010 0.9870 C.3 1 UNK -0.0526 8 C6 -0.4940 1.2250 0.3370 C.3 1 UNK -0.0454 9 H 0.6176 -3.0849 1.2428 H 1 UNK 0.1994 10 H1 1.3136 -2.3721 -0.0921 H 1 UNK 0.1994 11 H2 -0.2931 -2.8102 -0.1245 H 1 UNK 0.1994 12 H3 -0.7950 -1.2479 1.5416 H 1 UNK 0.0816 13 H4 0.8985 -0.7889 1.5654 H 1 UNK 0.0816 14 H5 0.7545 -0.1166 -0.7789 H 1 UNK 0.0352 15 H6 -1.2983 -0.1013 -2.0051 H 1 UNK 0.0270 16 H7 -1.0908 -1.7248 -1.3135 H 1 UNK 0.0270 17 H8 -2.7012 -1.2975 0.3607 H 1 UNK 0.0265 18 H9 -3.3989 -0.8629 -1.1994 H 1 UNK 0.0265 19 H10 -3.8962 0.7738 0.5822 H 1 UNK 0.0265 20 H11 -3.0160 1.4486 -0.7906 H 1 UNK 0.0265 21 H12 -1.8733 0.7052 1.8758 H 1 UNK 0.0265 22 H13 -2.0814 2.3262 1.2133 H 1 UNK 0.0265 23 H14 -0.4642 1.9180 -0.4777 H 1 UNK 0.0270 24 H15 0.2245 1.4593 1.0945 H 1 UNK 0.0270 @BOND 1 4 5 1 2 4 3 1 3 5 6 1 4 3 8 1 5 3 2 1 6 6 7 1 7 8 7 1 8 1 2 1 9 1 9 1 10 1 10 1 11 1 11 1 12 2 12 1 13 2 13 1 14 3 14 1 15 4 15 1 16 4 16 1 17 5 17 1 18 5 18 1 19 6 19 1 20 6 20 1 21 7 21 1 22 7 22 1 23 8 23 1 24 8 24 1 @MOLECULE FDBF02251 17 16 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.2690 0.4260 -1.0470 C.3 1 UNK 0.0370 2 C1 -3.3870 0.1160 -0.0810 C.3 1 UNK 0.1042 3 O -2.0320 0.4770 0.1500 O.3 1 UNK -0.3752 4 C2 -3.4270 -1.2950 -0.6560 C.3 1 UNK 0.0725 5 O1 -4.7770 -1.6930 -0.8680 O.3 1 UNK -0.3924 6 C3 -4.1280 0.1980 1.2470 C.3 1 UNK 0.0725 7 O2 -4.0350 1.5270 1.7480 O.3 1 UNK -0.3924 8 H -0.2570 0.7028 -0.8369 H 1 UNK 0.0524 9 H1 -1.6831 1.1047 -1.7631 H 1 UNK 0.0524 10 H2 -1.2921 -0.5679 -1.4426 H 1 UNK 0.0524 11 H3 -3.8566 0.7745 -0.7815 H 1 UNK 0.0642 12 H4 -2.9010 -1.3136 -1.5876 H 1 UNK 0.0584 13 H5 -2.9646 -1.9699 0.0336 H 1 UNK 0.0584 14 H6 -5.1995 -1.0832 -1.4929 H 1 UNK 0.2095 15 H7 -3.6868 -0.4808 1.9466 H 1 UNK 0.0584 16 H8 -5.1557 -0.0636 1.1044 H 1 UNK 0.0584 17 H9 -3.1021 1.7598 1.8757 H 1 UNK 0.2095 @BOND 1 1 3 1 2 5 4 1 3 4 2 1 4 2 3 1 5 2 6 1 6 6 7 1 7 1 8 1 8 1 9 1 9 1 10 1 10 2 11 1 11 4 12 1 12 4 13 1 13 5 14 1 14 6 15 1 15 6 16 1 16 7 17 1 @MOLECULE FDBF02252 16 16 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.0040 0.7870 -0.7150 C.3 1 UNK -0.0397 2 C1 -1.2900 0.0800 -0.4510 C.ar 1 UNK -0.0504 3 C2 -1.8450 -0.7460 -1.4280 C.ar 1 UNK -0.0576 4 C3 -3.0480 -1.4080 -1.1800 C.ar 1 UNK -0.0441 5 C4 -3.6950 -1.2450 0.0440 C.ar 1 UNK 0.0518 6 C5 -3.1390 -0.4190 1.0220 C.ar 1 UNK -0.0441 7 C6 -1.9370 0.2430 0.7740 C.ar 1 UNK -0.0576 8 N -5.9270 -2.4770 0.5050 N.1 1 UNK -0.1909 9 C7 -4.9260 -1.9240 0.2990 C.1 1 UNK 0.0992 10 H 0.3415 0.5437 -1.6980 H 1 UNK 0.0278 11 H1 0.7256 0.4810 0.0053 H 1 UNK 0.0278 12 H2 -0.1563 1.8436 -0.6418 H 1 UNK 0.0278 13 H3 -1.3661 -0.8676 -2.3341 H 1 UNK 0.0621 14 H4 -3.4591 -2.0187 -1.9032 H 1 UNK 0.0630 15 H5 -3.6173 -0.2982 1.9285 H 1 UNK 0.0630 16 H6 -1.5259 0.8538 1.4971 H 1 UNK 0.0621 @BOND 1 3 4 ar 2 3 2 ar 3 4 5 ar 4 1 2 1 5 2 7 ar 6 5 9 1 7 5 6 ar 8 9 8 3 9 7 6 ar 10 1 10 1 11 1 11 1 12 1 12 1 13 3 13 1 14 4 14 1 15 6 15 1 16 7 16 1 @MOLECULE FDBF02253 22 23 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.0040 0.7870 -0.7150 C.3 1 UNK 0.0682 2 N 0.0490 2.1750 -0.1530 N.ar 1 UNK -0.2477 3 N1 0.5990 2.3580 1.0250 N.ar 1 UNK -0.1581 4 C1 0.4350 3.6790 1.1240 C.ar 1 UNK 0.1380 5 N2 -0.1820 4.2820 0.0650 N.ar 1 UNK -0.2228 6 C2 -0.4150 3.2700 -0.7380 C.ar 1 UNK 0.1146 7 C3 -1.2900 0.0800 -0.4510 C.ar 1 UNK -0.0260 8 C4 -1.8450 -0.7460 -1.4280 C.ar 1 UNK -0.0556 9 C5 -3.0480 -1.4080 -1.1800 C.ar 1 UNK -0.0440 10 C6 -3.6950 -1.2450 0.0440 C.ar 1 UNK 0.0518 11 C7 -3.1390 -0.4190 1.0220 C.ar 1 UNK -0.0440 12 C8 -1.9370 0.2430 0.7740 C.ar 1 UNK -0.0556 13 N3 -5.9270 -2.4770 0.5050 N.1 1 UNK -0.1909 14 C9 -4.9260 -1.9240 0.2990 C.1 1 UNK 0.0992 15 H 0.1373 0.8461 -1.7740 H 1 UNK 0.0559 16 H1 0.7663 0.2246 -0.2300 H 1 UNK 0.0559 17 H2 0.7542 4.2111 1.9486 H 1 UNK 0.1065 18 H3 -0.8767 3.3184 -1.6597 H 1 UNK 0.1044 19 H4 -1.3661 -0.8676 -2.3341 H 1 UNK 0.0621 20 H5 -3.4591 -2.0187 -1.9032 H 1 UNK 0.0630 21 H6 -3.6173 -0.2982 1.9285 H 1 UNK 0.0630 22 H7 -1.5259 0.8538 1.4971 H 1 UNK 0.0621 @BOND 1 8 9 ar 2 8 7 ar 3 9 10 ar 4 6 2 ar 5 6 5 ar 6 1 7 1 7 1 2 1 8 7 12 ar 9 2 3 ar 10 10 14 1 11 10 11 ar 12 5 4 ar 13 14 13 3 14 12 11 ar 15 3 4 ar 16 1 15 1 17 1 16 1 18 4 17 1 19 6 18 1 20 8 19 1 21 9 20 1 22 11 21 1 23 12 22 1 @MOLECULE FDBF02254 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.2900 0.0800 -0.4510 C.ar 1 UNK -0.0617 2 C1 -1.8450 -0.7460 -1.4280 C.ar 1 UNK -0.0605 3 C2 -3.0480 -1.4080 -1.1800 C.ar 1 UNK -0.0444 4 C3 -3.6950 -1.2450 0.0440 C.ar 1 UNK 0.0518 5 C4 -3.1390 -0.4190 1.0220 C.ar 1 UNK -0.0444 6 C5 -1.9370 0.2430 0.7740 C.ar 1 UNK -0.0605 7 N -5.9270 -2.4770 0.5050 N.1 1 UNK -0.1909 8 C6 -4.9260 -1.9240 0.2990 C.1 1 UNK 0.0992 9 H -0.4008 0.5706 -0.6343 H 1 UNK 0.0618 10 H1 -1.3661 -0.8676 -2.3341 H 1 UNK 0.0618 11 H2 -3.4591 -2.0187 -1.9032 H 1 UNK 0.0630 12 H3 -3.6173 -0.2982 1.9285 H 1 UNK 0.0630 13 H4 -1.5259 0.8538 1.4971 H 1 UNK 0.0618 @BOND 1 1 2 ar 2 1 6 ar 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 4 8 1 7 5 6 ar 8 7 8 3 9 1 9 1 10 2 10 1 11 3 11 1 12 5 12 1 13 6 13 1 @MOLECULE FDBF02255 16 16 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.0340 -1.0810 -0.2020 C.3 1 UNK 0.0706 2 O 0.6910 0.1650 0.0620 O.3 1 UNK -0.3904 3 Cl -1.7340 -1.4550 -2.6990 Cl 1 UNK -0.0831 4 C1 -2.3150 -1.0530 -1.1240 C.ar 1 UNK 0.0477 5 C2 -1.4420 -0.9030 -0.0470 C.ar 1 UNK -0.0038 6 C3 -1.9410 -0.5780 1.2150 C.ar 1 UNK -0.0536 7 C4 -3.3120 -0.4040 1.3990 C.ar 1 UNK -0.0430 8 C5 -4.1850 -0.5540 0.3220 C.ar 1 UNK 0.0424 9 Cl1 -5.8780 -0.3380 0.5500 Cl 1 UNK -0.0835 10 C6 -3.6870 -0.8780 -0.9400 C.ar 1 UNK -0.0247 11 H 0.2532 -1.3962 -1.2007 H 1 UNK 0.0608 12 H1 0.3803 -1.8223 0.4876 H 1 UNK 0.0608 13 H2 0.3759 0.8357 -0.5639 H 1 UNK 0.2098 14 H3 -1.2952 -0.4664 2.0122 H 1 UNK 0.0622 15 H4 -3.6809 -0.1641 2.3325 H 1 UNK 0.0632 16 H5 -4.3330 -0.9882 -1.7372 H 1 UNK 0.0647 @BOND 1 3 4 1 2 4 10 ar 3 4 5 ar 4 10 8 ar 5 1 5 1 6 1 2 1 7 5 6 ar 8 8 9 1 9 8 7 ar 10 6 7 ar 11 1 11 1 12 1 12 1 13 2 13 1 14 6 14 1 15 7 15 1 16 10 16 1 @MOLECULE FDBF02256 25 26 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.0340 -1.0810 -0.2020 C.3 1 UNK -0.0082 2 C1 0.6360 -2.1470 0.7360 C.3 1 UNK 0.0282 3 N 2.0650 -2.3550 0.5330 N.ar 1 UNK -0.3365 4 C2 3.0620 -1.6880 1.1690 C.ar 1 UNK 0.0240 5 C3 4.2160 -2.2280 0.6500 C.ar 1 UNK 0.0454 6 N1 3.9360 -3.1980 -0.2790 N.ar 1 UNK -0.2441 7 C4 2.6230 -3.2490 -0.3240 C.ar 1 UNK 0.0959 8 Cl -1.7340 -1.4550 -2.6990 Cl 1 UNK -0.0832 9 C5 -2.3150 -1.0530 -1.1240 C.ar 1 UNK 0.0456 10 C6 -1.4420 -0.9030 -0.0470 C.ar 1 UNK -0.0273 11 C7 -1.9410 -0.5780 1.2150 C.ar 1 UNK -0.0558 12 C8 -3.3120 -0.4040 1.3990 C.ar 1 UNK -0.0430 13 C9 -4.1850 -0.5540 0.3220 C.ar 1 UNK 0.0424 14 Cl1 -5.8780 -0.3380 0.5500 Cl 1 UNK -0.0835 15 C10 -3.6870 -0.8780 -0.9400 C.ar 1 UNK -0.0248 16 H 0.5097 -0.1447 0.0026 H 1 UNK 0.0331 17 H1 0.2032 -1.4170 -1.2037 H 1 UNK 0.0331 18 H2 0.1304 -3.0743 0.5647 H 1 UNK 0.0495 19 H3 0.5067 -1.7957 1.7384 H 1 UNK 0.0495 20 H4 2.9742 -0.9451 1.8799 H 1 UNK 0.0825 21 H5 5.1686 -1.9407 0.9239 H 1 UNK 0.0845 22 H6 2.0855 -3.8863 -0.9322 H 1 UNK 0.1029 23 H7 -1.2952 -0.4664 2.0122 H 1 UNK 0.0621 24 H8 -3.6809 -0.1641 2.3325 H 1 UNK 0.0632 25 H9 -4.3330 -0.9882 -1.7372 H 1 UNK 0.0647 @BOND 1 8 9 1 2 9 15 ar 3 9 10 ar 4 15 13 ar 5 7 6 ar 6 7 3 ar 7 6 5 ar 8 1 10 1 9 1 2 1 10 10 11 ar 11 13 14 1 12 13 12 ar 13 3 2 1 14 3 4 ar 15 5 4 ar 16 11 12 ar 17 1 16 1 18 1 17 1 19 2 18 1 20 2 19 1 21 4 20 1 22 5 21 1 23 7 22 1 24 11 23 1 25 12 24 1 26 15 25 1 @MOLECULE FDBF02257 16 16 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.0340 -1.0810 -0.2020 C.3 1 UNK 0.0621 2 C1 0.6360 -2.1470 0.7360 C.3 1 UNK 0.0473 3 O 0.6910 0.1650 0.0620 O.3 1 UNK -0.3933 4 N 2.0650 -2.3550 0.5330 N.ar 1 UNK -0.3346 5 C2 3.0620 -1.6880 1.1690 C.ar 1 UNK 0.0241 6 C3 4.2160 -2.2280 0.6500 C.ar 1 UNK 0.0454 7 N1 3.9360 -3.1980 -0.2790 N.ar 1 UNK -0.2441 8 C4 2.6230 -3.2490 -0.3240 C.ar 1 UNK 0.0960 9 H 0.1906 -1.3649 -1.2217 H 1 UNK 0.0575 10 H1 -1.0184 -0.9889 -0.0322 H 1 UNK 0.0575 11 H2 0.1304 -3.0743 0.5647 H 1 UNK 0.0515 12 H3 0.5067 -1.7957 1.7384 H 1 UNK 0.0515 13 H4 1.6432 0.0682 -0.0955 H 1 UNK 0.2095 14 H5 2.9742 -0.9451 1.8799 H 1 UNK 0.0825 15 H6 5.1686 -1.9407 0.9239 H 1 UNK 0.0845 16 H7 2.0855 -3.8863 -0.9322 H 1 UNK 0.1029 @BOND 1 8 7 ar 2 8 4 ar 3 7 6 ar 4 1 3 1 5 1 2 1 6 4 2 1 7 4 5 ar 8 6 5 ar 9 1 9 1 10 1 10 1 11 2 11 1 12 2 12 1 13 3 13 1 14 5 14 1 15 6 15 1 16 8 16 1 @MOLECULE FDBF02258 19 19 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.2560 1.1700 -0.8370 C.3 1 UNK 0.0365 2 C1 0.0340 -1.0810 -0.2020 C.3 1 UNK 0.0652 3 C2 0.6360 -2.1470 0.7360 C.3 1 UNK 0.0475 4 O 0.6910 0.1650 0.0620 O.3 1 UNK -0.3812 5 N 2.0650 -2.3550 0.5330 N.ar 1 UNK -0.3346 6 C3 3.0620 -1.6880 1.1690 C.ar 1 UNK 0.0241 7 C4 4.2160 -2.2280 0.6500 C.ar 1 UNK 0.0454 8 N1 3.9360 -3.1980 -0.2790 N.ar 1 UNK -0.2441 9 C5 2.6230 -3.2490 -0.3240 C.ar 1 UNK 0.0960 10 H 0.7612 2.0874 -0.6179 H 1 UNK 0.0523 11 H1 -0.7996 1.3101 -0.7317 H 1 UNK 0.0523 12 H2 0.4779 0.8714 -1.8403 H 1 UNK 0.0523 13 H3 0.1906 -1.3649 -1.2217 H 1 UNK 0.0577 14 H4 -1.0184 -0.9889 -0.0322 H 1 UNK 0.0577 15 H5 0.1304 -3.0743 0.5647 H 1 UNK 0.0515 16 H6 0.5067 -1.7957 1.7384 H 1 UNK 0.0515 17 H7 2.9742 -0.9451 1.8799 H 1 UNK 0.0825 18 H8 5.1686 -1.9407 0.9239 H 1 UNK 0.0845 19 H9 2.0855 -3.8863 -0.9322 H 1 UNK 0.1029 @BOND 1 1 4 1 2 9 8 ar 3 9 5 ar 4 8 7 ar 5 2 4 1 6 2 3 1 7 5 3 1 8 5 6 ar 9 7 6 ar 10 1 10 1 11 1 11 1 12 1 12 1 13 2 13 1 14 2 14 1 15 3 15 1 16 3 16 1 17 6 17 1 18 7 18 1 19 9 19 1 @MOLECULE FDBF02259 26 27 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.0340 -1.0810 -0.2020 C.3 1 UNK 0.0994 2 C1 0.6360 -2.1470 0.7360 C.3 1 UNK 0.0543 3 O 0.6910 0.1650 0.0620 O.3 1 UNK -0.3854 4 N 2.0650 -2.3550 0.5330 N.ar 1 UNK -0.3340 5 C2 3.0620 -1.6880 1.1690 C.ar 1 UNK 0.0241 6 C3 4.2160 -2.2280 0.6500 C.ar 1 UNK 0.0454 7 N1 3.9360 -3.1980 -0.2790 N.ar 1 UNK -0.2441 8 C4 2.6230 -3.2490 -0.3240 C.ar 1 UNK 0.0960 9 Cl -1.7340 -1.4550 -2.6990 Cl 1 UNK -0.0831 10 C5 -2.3150 -1.0530 -1.1240 C.ar 1 UNK 0.0480 11 C6 -1.4420 -0.9030 -0.0470 C.ar 1 UNK 0.0009 12 C7 -1.9410 -0.5780 1.2150 C.ar 1 UNK -0.0533 13 C8 -3.3120 -0.4040 1.3990 C.ar 1 UNK -0.0430 14 C9 -4.1850 -0.5540 0.3220 C.ar 1 UNK 0.0424 15 Cl1 -5.8780 -0.3380 0.5500 Cl 1 UNK -0.0835 16 C10 -3.6870 -0.8780 -0.9400 C.ar 1 UNK -0.0247 17 H 0.1895 -1.4144 -1.2068 H 1 UNK 0.0662 18 H1 0.1304 -3.0743 0.5647 H 1 UNK 0.0521 19 H2 0.5067 -1.7957 1.7384 H 1 UNK 0.0521 20 H3 0.5249 0.4299 0.9802 H 1 UNK 0.2103 21 H4 2.9742 -0.9451 1.8799 H 1 UNK 0.0825 22 H5 5.1686 -1.9407 0.9239 H 1 UNK 0.0845 23 H6 2.0855 -3.8863 -0.9322 H 1 UNK 0.1029 24 H7 -1.2952 -0.4664 2.0122 H 1 UNK 0.0622 25 H8 -3.6809 -0.1641 2.3325 H 1 UNK 0.0632 26 H9 -4.3330 -0.9882 -1.7372 H 1 UNK 0.0647 @BOND 1 9 10 1 2 10 16 ar 3 10 11 ar 4 16 14 ar 5 8 7 ar 6 8 4 ar 7 7 6 ar 8 1 11 1 9 1 3 1 10 1 2 1 11 11 12 ar 12 14 15 1 13 14 13 ar 14 4 2 1 15 4 5 ar 16 6 5 ar 17 12 13 ar 18 1 17 1 19 2 18 1 20 2 19 1 21 3 20 1 22 5 21 1 23 6 22 1 24 8 23 1 25 12 24 1 26 13 25 1 27 16 26 1 @MOLECULE FDBF02260 12 11 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.8980 -0.3890 -0.0050 C.3 1 UNK 0.0654 2 O -3.0160 0.4870 -0.0090 O.3 1 UNK -0.2420 3 S -4.5170 -0.1560 0.0100 S.O2 1 UNK 0.0790 4 O1 -4.7490 -0.7980 1.2880 O.2 1 UNK -0.1475 5 O2 -4.7670 -0.8340 -1.2460 O.2 1 UNK -0.1475 6 C1 -5.4020 1.3820 -0.0050 C.3 1 UNK 0.0817 7 H -0.9951 0.1850 -0.0189 H 1 UNK 0.0547 8 H1 -1.9344 -1.0177 -0.8701 H 1 UNK 0.0547 9 H2 -1.9223 -0.9943 0.8770 H 1 UNK 0.0547 10 H3 -5.2449 1.8748 -0.9417 H 1 UNK 0.0489 11 H4 -5.0479 2.0050 0.7896 H 1 UNK 0.0489 12 H5 -6.4468 1.1936 0.1280 H 1 UNK 0.0489 @BOND 1 5 3 2 2 2 1 1 3 2 3 1 4 6 3 1 5 3 4 2 6 1 7 1 7 1 8 1 8 1 9 1 9 6 10 1 10 6 11 1 11 6 12 1 @MOLECULE FDBF02261 15 14 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.8980 0.3890 -0.0150 C.3 1 UNK 0.0737 2 C1 0.6220 -0.4400 -0.0370 C.3 1 UNK -0.0393 3 O 3.0160 -0.4870 -0.0120 O.3 1 UNK -0.2389 4 S 4.5170 0.1560 0.0110 S.O2 1 UNK 0.0792 5 O1 4.7440 0.8020 1.2880 O.2 1 UNK -0.1475 6 O2 4.7710 0.8300 -1.2460 O.2 1 UNK -0.1475 7 C2 5.4020 -1.3820 0.0040 C.3 1 UNK 0.0817 8 H 1.9160 0.9973 0.8651 H 1 UNK 0.0581 9 H1 1.9348 1.0206 -0.8779 H 1 UNK 0.0581 10 H2 0.5906 -1.0694 0.8278 H 1 UNK 0.0252 11 H3 0.6050 -1.0451 -0.9193 H 1 UNK 0.0252 12 H4 -0.2267 0.2116 -0.0349 H 1 UNK 0.0252 13 H5 5.2485 -1.8776 -0.9318 H 1 UNK 0.0489 14 H6 5.0449 -2.0026 0.7991 H 1 UNK 0.0489 15 H7 6.4463 -1.1932 0.1405 H 1 UNK 0.0489 @BOND 1 6 4 2 2 2 1 1 3 1 3 1 4 3 4 1 5 7 4 1 6 4 5 2 7 1 8 1 8 1 9 1 9 2 10 1 10 2 11 1 11 2 12 1 12 7 13 1 13 7 14 1 14 7 15 1 @MOLECULE FDBF02262 18 17 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.8980 -0.3890 -0.0050 C.3 1 UNK 0.0763 2 C1 0.6220 -0.4400 -0.0370 C.3 1 UNK -0.0631 3 C2 -0.6220 0.4400 -0.0250 C.3 1 UNK -0.0300 4 O -3.0160 0.4870 -0.0090 O.3 1 UNK -0.2387 5 S -4.5170 -0.1560 0.0100 S.O2 1 UNK 0.0793 6 O1 -4.7490 -0.7980 1.2880 O.2 1 UNK -0.1475 7 O2 -4.7670 -0.8340 -1.2460 O.2 1 UNK -0.1475 8 C3 -5.4020 1.3820 -0.0050 C.3 1 UNK 0.0817 9 H -1.9192 -0.9944 0.8770 H 1 UNK 0.0583 10 H1 -1.9316 -1.0235 -0.8659 H 1 UNK 0.0583 11 H2 1.4957 0.1776 -0.0509 H 1 UNK 0.0230 12 H3 0.6108 -1.0616 -0.9078 H 1 UNK 0.0230 13 H4 0.6331 -1.0539 0.8393 H 1 UNK 0.0230 14 H5 -0.6210 1.0538 -0.9015 H 1 UNK 0.0285 15 H6 -0.5989 1.0380 0.8620 H 1 UNK 0.0285 16 H7 -5.2449 1.8748 -0.9417 H 1 UNK 0.0489 17 H8 -5.0479 2.0050 0.7896 H 1 UNK 0.0489 18 H9 -6.4468 1.1936 0.1280 H 1 UNK 0.0489 @BOND 1 7 5 2 2 2 3 1 3 3 1 1 4 4 1 1 5 4 5 1 6 8 5 1 7 5 6 2 8 1 9 1 9 1 10 1 10 2 11 1 11 2 12 1 12 2 13 1 13 3 14 1 14 3 15 1 15 8 16 1 16 8 17 1 17 8 18 1 @MOLECULE FDBF02263 16 15 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.8980 0.3890 -0.0150 C.3 1 UNK 0.0443 2 C1 -1.8980 -0.3890 -0.0050 C.3 1 UNK 0.0443 3 C2 0.6220 -0.4400 -0.0370 C.3 1 UNK -0.0276 4 C3 -0.6220 0.4400 -0.0250 C.3 1 UNK -0.0276 5 O 3.0160 -0.4870 -0.0120 O.3 1 UNK -0.3950 6 O1 -3.0160 0.4870 -0.0090 O.3 1 UNK -0.3950 7 H 1.9160 0.9973 0.8651 H 1 UNK 0.0557 8 H1 1.9348 1.0206 -0.8779 H 1 UNK 0.0557 9 H2 -1.9192 -0.9944 0.8770 H 1 UNK 0.0557 10 H3 -1.9316 -1.0235 -0.8659 H 1 UNK 0.0557 11 H4 0.6136 -1.0402 -0.9228 H 1 UNK 0.0288 12 H5 0.6064 -1.0517 0.8408 H 1 UNK 0.0288 13 H6 -0.6210 1.0538 -0.9015 H 1 UNK 0.0288 14 H7 -0.5989 1.0380 0.8620 H 1 UNK 0.0288 15 H8 2.9779 -1.0571 0.7718 H 1 UNK 0.2094 16 H9 -2.9808 1.0597 0.7731 H 1 UNK 0.2094 @BOND 1 3 4 1 2 3 1 1 3 4 2 1 4 1 5 1 5 6 2 1 6 1 7 1 7 1 8 1 8 2 9 1 9 2 10 1 10 3 11 1 11 3 12 1 12 4 13 1 13 4 14 1 14 5 15 1 15 6 16 1 @MOLECULE FDBF02264 22 22 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 0.1502 3 C1 3.3680 -0.2160 0.2000 C.3 1 UNK 0.0208 4 C2 3.8090 -0.0360 1.6670 C.3 1 UNK -0.0532 5 O1 4.2050 -2.4800 0.2880 O.co2 1 UNK -0.5492 6 C3 3.1360 -1.7110 -0.0490 C.2 1 UNK 0.0489 7 O2 2.1010 -2.1840 -0.4980 O.co2 1 UNK -0.5492 8 C4 2.1960 0.6220 -0.1860 C.ar 1 UNK -0.0384 9 C5 0.9730 0.4540 0.4630 C.ar 1 UNK -0.0477 10 C6 -0.0870 1.2420 0.0820 C.ar 1 UNK 0.0145 11 C7 0.0050 2.1890 -0.9110 C.ar 1 UNK -0.0515 12 C8 1.2280 2.3570 -1.5600 C.ar 1 UNK -0.0608 13 C9 2.3240 1.5740 -1.1980 C.ar 1 UNK -0.0579 14 H -2.1025 0.3928 0.4293 H 1 UNK 0.1081 15 H1 4.1505 0.1404 -0.4369 H 1 UNK 0.0406 16 H2 3.0360 -0.3883 2.3176 H 1 UNK 0.0239 17 H3 3.9925 1.0004 1.8597 H 1 UNK 0.0239 18 H4 4.7044 -0.5952 1.8415 H 1 UNK 0.0239 19 H5 0.8661 -0.2467 1.2130 H 1 UNK 0.0627 20 H6 -0.8128 2.7626 -1.1702 H 1 UNK 0.0624 21 H7 1.3221 3.0611 -2.3086 H 1 UNK 0.0618 22 H8 3.2289 1.6987 -1.6783 H 1 UNK 0.0620 @BOND 1 12 13 ar 2 12 11 ar 3 13 8 ar 4 11 10 ar 5 7 6 ar 6 8 3 1 7 8 9 ar 8 6 3 1 9 6 5 ar 10 10 9 ar 11 10 2 1 12 3 4 1 13 2 1 2 14 2 14 1 15 3 15 1 16 4 16 1 17 4 17 1 18 4 18 1 19 9 19 1 20 11 20 1 21 12 21 1 22 13 22 1 @MOLECULE FDBF02265 21 21 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.1290 0.3240 -0.1040 C.ar 1 UNK 0.0327 2 C1 -0.6410 -0.7630 -0.3490 C.ar 1 UNK 0.0009 3 C2 -2.0150 -0.6200 -0.1580 C.ar 1 UNK 0.1186 4 C3 -2.5360 0.6030 0.2660 C.ar 1 UNK -0.0201 5 C4 -1.6830 1.6820 0.4990 C.ar 1 UNK -0.0566 6 C5 -0.3090 1.5380 0.3080 C.ar 1 UNK -0.0404 7 O -2.8480 -1.6730 -0.3830 O.3 1 UNK -0.5067 8 N 1.6370 0.1680 -0.3150 N.pl3 1 UNK -0.3359 9 C6 2.3660 1.1030 0.6460 C.3 1 UNK 0.0004 10 C7 1.9690 0.5120 -1.7640 C.3 1 UNK 0.0004 11 H -0.2298 -1.6561 -0.6626 H 1 UNK 0.0673 12 H1 -3.5527 0.7094 0.4073 H 1 UNK 0.0654 13 H2 -2.0686 2.5865 0.8126 H 1 UNK 0.0619 14 H3 0.3439 2.3201 0.4729 H 1 UNK 0.0636 15 H4 -2.4984 -2.4944 -0.6677 H 1 UNK 0.2921 16 H5 3.4224 1.0032 0.5082 H 1 UNK 0.0428 17 H6 2.1121 0.8476 1.6536 H 1 UNK 0.0428 18 H7 2.0747 2.1137 0.4500 H 1 UNK 0.0428 19 H8 1.4474 -0.1556 -2.4176 H 1 UNK 0.0428 20 H9 3.0228 0.4142 -1.9213 H 1 UNK 0.0428 21 H10 1.6696 1.5186 -1.9692 H 1 UNK 0.0428 @BOND 1 10 8 1 2 7 3 1 3 2 3 ar 4 2 1 ar 5 8 1 1 6 8 9 1 7 3 4 ar 8 1 6 ar 9 4 5 ar 10 6 5 ar 11 2 11 1 12 4 12 1 13 5 13 1 14 6 14 1 15 7 15 1 16 9 16 1 17 9 17 1 18 9 18 1 19 10 19 1 20 10 20 1 21 10 21 1 @MOLECULE FDBF02266 20 20 0 0 0 SMALL GASTEIGER @ATOM 1 N -2.7090 1.5780 -1.1980 N.ar 1 UNK -0.2630 2 C -1.9160 0.4840 -1.2550 C.ar 1 UNK 0.0310 3 C1 -1.5850 -0.2330 -0.1470 C.ar 1 UNK -0.0267 4 C2 -2.0420 0.1190 1.0920 C.ar 1 UNK -0.0555 5 C3 -2.8600 1.2390 1.1910 C.ar 1 UNK -0.0433 6 C4 -3.1610 1.9280 0.0270 C.ar 1 UNK 0.0276 7 C5 -0.6780 -1.4640 -0.2900 C.3 1 UNK -0.0201 8 C6 -0.2840 -1.8270 -1.7390 C.3 1 UNK -0.0586 9 C7 -1.4700 -2.6810 0.2600 C.3 1 UNK -0.0586 10 H -1.5490 0.1824 -2.1712 H 1 UNK 0.0832 11 H1 -1.7878 -0.4296 1.9283 H 1 UNK 0.0621 12 H2 -3.2314 1.5476 2.1031 H 1 UNK 0.0633 13 H3 -3.7677 2.7597 0.0998 H 1 UNK 0.0829 14 H4 0.2255 -1.2319 0.2342 H 1 UNK 0.0344 15 H5 -1.1640 -2.0666 -2.2985 H 1 UNK 0.0235 16 H6 0.3732 -2.6713 -1.7290 H 1 UNK 0.0235 17 H7 0.2117 -0.9945 -2.1930 H 1 UNK 0.0235 18 H8 -2.3509 -2.8290 -0.3291 H 1 UNK 0.0235 19 H9 -1.7477 -2.4959 1.2766 H 1 UNK 0.0235 20 H10 -0.8572 -3.5568 0.2114 H 1 UNK 0.0235 @BOND 1 8 7 1 2 2 1 ar 3 2 3 ar 4 1 6 ar 5 7 3 1 6 7 9 1 7 3 4 ar 8 6 5 ar 9 4 5 ar 10 2 10 1 11 4 11 1 12 5 12 1 13 6 13 1 14 7 14 1 15 8 15 1 16 8 16 1 17 8 17 1 18 9 18 1 19 9 19 1 20 9 20 1 @MOLECULE FDBF02267 13 12 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.9340 -2.1700 1.3870 O.2 1 UNK -0.3008 2 C 0.6360 -1.3460 0.5200 C.2 1 UNK 0.1228 3 C1 -0.6780 -1.4640 -0.2900 C.3 1 UNK 0.0088 4 C2 -0.2840 -1.8270 -1.7390 C.3 1 UNK -0.0562 5 C3 -1.4700 -2.6810 0.2600 C.3 1 UNK -0.0562 6 H 1.2769 -0.5598 0.3298 H 1 UNK 0.1029 7 H1 -1.2475 -0.5600 -0.2320 H 1 UNK 0.0369 8 H2 0.2814 -2.7354 -1.7379 H 1 UNK 0.0236 9 H3 0.3079 -1.0390 -2.1557 H 1 UNK 0.0236 10 H4 -1.1684 -1.9580 -2.3269 H 1 UNK 0.0236 11 H5 -0.8677 -3.5622 0.1844 H 1 UNK 0.0236 12 H6 -2.3657 -2.8111 -0.3108 H 1 UNK 0.0236 13 H7 -1.7224 -2.5084 1.2854 H 1 UNK 0.0236 @BOND 1 4 3 1 2 3 5 1 3 3 2 1 4 2 1 2 5 2 6 1 6 3 7 1 7 4 8 1 8 4 9 1 9 4 10 1 10 5 11 1 11 5 12 1 12 5 13 1 @MOLECULE FDBF02268 13 13 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 0.1516 3 N 3.5370 0.5190 -0.9150 N.ar 1 UNK -0.2626 4 C1 2.6160 -0.4330 -0.6430 C.ar 1 UNK 0.0377 5 C2 1.6160 -0.2530 0.2710 C.ar 1 UNK 0.0323 6 C3 1.5070 0.9280 0.9620 C.ar 1 UNK -0.0487 7 C4 2.4360 1.9310 0.7090 C.ar 1 UNK -0.0429 8 C5 3.4230 1.6790 -0.2310 C.ar 1 UNK 0.0276 9 H -0.2489 -1.4105 -0.0072 H 1 UNK 0.1082 10 H1 2.6705 -1.3323 -1.1462 H 1 UNK 0.0836 11 H2 0.7533 1.0681 1.6529 H 1 UNK 0.0625 12 H3 2.3921 2.8347 1.2055 H 1 UNK 0.0633 13 H4 4.1130 2.4227 -0.4201 H 1 UNK 0.0829 @BOND 1 3 4 ar 2 3 8 ar 3 4 5 ar 4 8 7 ar 5 5 2 1 6 5 6 ar 7 2 1 2 8 7 6 ar 9 2 9 1 10 4 10 1 11 6 11 1 12 7 12 1 13 8 13 1 @MOLECULE FDBF02269 22 22 0 0 0 SMALL GASTEIGER @ATOM 1 N -2.7090 1.5780 -1.1980 N.ar 1 UNK -0.2630 2 C -1.9160 0.4840 -1.2550 C.ar 1 UNK 0.0316 3 C1 -1.5850 -0.2330 -0.1470 C.ar 1 UNK -0.0168 4 C2 -2.0420 0.1190 1.0920 C.ar 1 UNK -0.0548 5 C3 -2.8600 1.2390 1.1910 C.ar 1 UNK -0.0433 6 C4 -3.1610 1.9280 0.0270 C.ar 1 UNK 0.0276 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 0.1302 9 C6 -0.6780 -1.4640 -0.2900 C.3 1 UNK 0.0466 10 C7 -0.2840 -1.8270 -1.7390 C.3 1 UNK -0.0492 11 C8 -1.4700 -2.6810 0.2600 C.3 1 UNK -0.0492 12 H -1.5490 0.1824 -2.1712 H 1 UNK 0.0832 13 H1 -1.7878 -0.4296 1.9283 H 1 UNK 0.0621 14 H2 -3.2314 1.5476 2.1031 H 1 UNK 0.0633 15 H3 -3.7677 2.7597 0.0998 H 1 UNK 0.0829 16 H4 1.2769 -0.5598 0.3298 H 1 UNK 0.1035 17 H5 -1.1670 -1.9188 -2.3364 H 1 UNK 0.0242 18 H6 0.2469 -2.7560 -1.7422 H 1 UNK 0.0242 19 H7 0.3409 -1.0577 -2.1421 H 1 UNK 0.0242 20 H8 -2.3855 -2.7860 -0.2838 H 1 UNK 0.0242 21 H9 -1.6864 -2.5268 1.2965 H 1 UNK 0.0242 22 H10 -0.8838 -3.5689 0.1463 H 1 UNK 0.0242 @BOND 1 10 9 1 2 2 1 ar 3 2 3 ar 4 1 6 ar 5 9 3 1 6 9 11 1 7 9 8 1 8 3 4 ar 9 6 5 ar 10 8 7 2 11 4 5 ar 12 2 12 1 13 4 13 1 14 5 14 1 15 6 15 1 16 8 16 1 17 10 17 1 18 10 18 1 19 10 19 1 20 11 20 1 21 11 21 1 22 11 22 1 @MOLECULE FDBF02270 22 22 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.9340 -2.1700 1.3870 O.2 1 UNK -0.2917 2 C 0.6360 -1.3460 0.5200 C.2 1 UNK 0.1671 3 C1 -0.6780 -1.4640 -0.2900 C.3 1 UNK 0.0165 4 C2 -0.2840 -1.8270 -1.7390 C.3 1 UNK -0.0556 5 C3 -1.4700 -2.6810 0.2600 C.3 1 UNK -0.0556 6 N 3.5370 0.5190 -0.9150 N.ar 1 UNK -0.2626 7 C4 2.6160 -0.4330 -0.6430 C.ar 1 UNK 0.0380 8 C5 1.6160 -0.2530 0.2710 C.ar 1 UNK 0.0357 9 C6 1.5070 0.9280 0.9620 C.ar 1 UNK -0.0484 10 C7 2.4360 1.9310 0.7090 C.ar 1 UNK -0.0429 11 C8 3.4230 1.6790 -0.2310 C.ar 1 UNK 0.0276 12 H -1.2475 -0.5600 -0.2320 H 1 UNK 0.0375 13 H1 0.2814 -2.7354 -1.7379 H 1 UNK 0.0236 14 H2 0.3079 -1.0390 -2.1557 H 1 UNK 0.0236 15 H3 -1.1684 -1.9580 -2.3269 H 1 UNK 0.0236 16 H4 -0.8677 -3.5622 0.1844 H 1 UNK 0.0236 17 H5 -2.3657 -2.8111 -0.3108 H 1 UNK 0.0236 18 H6 -1.7224 -2.5084 1.2854 H 1 UNK 0.0236 19 H7 2.6705 -1.3323 -1.1462 H 1 UNK 0.0836 20 H8 0.7533 1.0681 1.6529 H 1 UNK 0.0625 21 H9 2.3921 2.8347 1.2055 H 1 UNK 0.0633 22 H10 4.1130 2.4227 -0.4201 H 1 UNK 0.0829 @BOND 1 4 3 1 2 6 7 ar 3 6 11 ar 4 7 8 ar 5 3 5 1 6 3 2 1 7 11 10 ar 8 8 2 1 9 8 9 ar 10 2 1 2 11 10 9 ar 12 3 12 1 13 4 13 1 14 4 14 1 15 4 15 1 16 5 16 1 17 5 17 1 18 5 18 1 19 7 19 1 20 9 20 1 21 10 21 1 22 11 22 1 @MOLECULE FDBF02271 27 28 0 0 0 SMALL GASTEIGER @ATOM 1 N -1.4230 -1.3900 -1.7050 N.4 1 UNK 0.2239 2 C -2.8880 -1.3830 -1.5650 C.3 1 UNK -0.0008 3 C1 -3.5220 -1.7650 -2.9130 C.3 1 UNK -0.0173 4 C2 -3.3990 -0.0750 -1.0460 C.ar 1 UNK 0.0074 5 C3 -4.0890 0.0240 0.1740 C.ar 1 UNK -0.0094 6 C4 -4.5460 1.2900 0.6100 C.ar 1 UNK -0.0174 7 C5 -4.3000 2.4210 -0.1860 C.ar 1 UNK -0.0540 8 C6 -3.6130 2.3040 -1.3950 C.ar 1 UNK -0.0607 9 C7 -3.1630 1.0590 -1.8240 C.ar 1 UNK -0.0527 10 C8 -5.2370 1.3890 1.8290 C.ar 1 UNK -0.0540 11 C9 -5.4730 0.2560 2.6070 C.ar 1 UNK -0.0612 12 C10 -5.0230 -0.9900 2.1780 C.ar 1 UNK -0.0612 13 C11 -4.3360 -1.1070 0.9700 C.ar 1 UNK -0.0536 14 H -1.1197 -2.2968 -2.0600 H 1 UNK 0.2000 15 H1 -0.9937 -1.2201 -0.7955 H 1 UNK 0.2000 16 H2 -1.1402 -0.6579 -2.3565 H 1 UNK 0.2000 17 H3 -3.1714 -2.1100 -0.8328 H 1 UNK 0.0900 18 H4 -3.2455 -1.0445 -3.6541 H 1 UNK 0.0288 19 H5 -4.5872 -1.7836 -2.8136 H 1 UNK 0.0288 20 H6 -3.1744 -2.7327 -3.2091 H 1 UNK 0.0288 21 H7 -4.6305 3.3474 0.1263 H 1 UNK 0.0624 22 H8 -3.4384 3.1418 -1.9717 H 1 UNK 0.0618 23 H9 -2.6545 0.9744 -2.7180 H 1 UNK 0.0622 24 H10 -5.5734 2.3096 2.1521 H 1 UNK 0.0624 25 H11 -5.9814 0.3410 3.5011 H 1 UNK 0.0618 26 H12 -5.1981 -1.8278 2.7546 H 1 UNK 0.0618 27 H13 -4.0058 -2.0335 0.6577 H 1 UNK 0.0624 @BOND 1 3 2 1 2 9 8 ar 3 9 4 ar 4 1 2 1 5 2 4 1 6 8 7 ar 7 4 5 ar 8 7 6 ar 9 5 6 ar 10 5 13 ar 11 6 10 ar 12 13 12 ar 13 10 11 ar 14 12 11 ar 15 1 14 1 16 1 15 1 17 1 16 1 18 2 17 1 19 3 18 1 20 3 19 1 21 3 20 1 22 7 21 1 23 8 22 1 24 9 23 1 25 10 24 1 26 11 25 1 27 12 26 1 28 13 27 1 @MOLECULE FDBF02272 16 16 0 0 0 SMALL GASTEIGER @ATOM 1 Cl 3.1470 0.0560 -4.0840 Cl 1 UNK -0.0835 2 C 3.2580 -0.3220 -2.4080 C.ar 1 UNK 0.0417 3 C1 2.7960 0.5870 -1.4560 C.ar 1 UNK -0.0313 4 C2 2.8960 0.2600 -0.1180 C.ar 1 UNK 0.0379 5 C3 3.4370 -0.9360 0.3070 C.ar 1 UNK -0.0496 6 C4 3.8980 -1.8450 -0.6450 C.ar 1 UNK -0.0597 7 C5 3.8080 -1.5380 -2.0030 C.ar 1 UNK -0.0433 8 O 1.9730 0.8380 1.9590 O.2 1 UNK -0.2704 9 C6 2.3990 1.2420 0.8800 C.2 1 UNK 0.2416 10 N 2.4790 2.5800 0.5140 N.am 1 UNK -0.3253 11 H 2.3864 1.4885 -1.7467 H 1 UNK 0.0640 12 H1 3.4996 -1.1545 1.3137 H 1 UNK 0.0625 13 H2 4.3056 -2.7444 -0.3450 H 1 UNK 0.0618 14 H3 4.1484 -2.2106 -2.7078 H 1 UNK 0.0632 15 H4 2.8327 2.8280 -0.3706 H 1 UNK 0.1453 16 H5 2.1820 3.2800 1.1393 H 1 UNK 0.1453 @BOND 1 1 2 1 2 2 7 ar 3 2 3 ar 4 7 6 ar 5 3 4 ar 6 6 5 ar 7 4 5 ar 8 4 9 1 9 10 9 am 10 9 8 2 11 3 11 1 12 5 12 1 13 6 13 1 14 7 14 1 15 10 15 1 16 10 16 1 @MOLECULE FDBF02273 20 20 0 0 0 SMALL GASTEIGER @ATOM 1 Cl 3.1470 0.0560 -4.0840 Cl 1 UNK -0.0835 2 C 3.2580 -0.3220 -2.4080 C.ar 1 UNK 0.0419 3 C1 2.7960 0.5870 -1.4560 C.ar 1 UNK -0.0277 4 C2 2.8960 0.2600 -0.1180 C.ar 1 UNK 0.0794 5 C3 3.4370 -0.9360 0.3070 C.ar 1 UNK 0.1323 6 C4 3.8980 -1.8450 -0.6450 C.ar 1 UNK -0.0178 7 C5 3.8080 -1.5380 -2.0030 C.ar 1 UNK -0.0399 8 O 1.9730 0.8380 1.9590 O.2 1 UNK -0.2703 9 C6 2.3990 1.2420 0.8800 C.2 1 UNK 0.2451 10 N 2.4790 2.5800 0.5140 N.am 1 UNK -0.3252 11 O1 3.5340 -1.2550 1.6290 O.3 1 UNK -0.4944 12 C7 4.7310 -0.8700 2.3010 C.3 1 UNK 0.0788 13 H 2.3864 1.4885 -1.7467 H 1 UNK 0.0641 14 H1 4.3056 -2.7444 -0.3450 H 1 UNK 0.0655 15 H2 4.1484 -2.2106 -2.7078 H 1 UNK 0.0633 16 H3 2.8327 2.8280 -0.3706 H 1 UNK 0.1453 17 H4 2.1820 3.2800 1.1393 H 1 UNK 0.1453 18 H5 4.6799 -1.1772 3.3247 H 1 UNK 0.0660 19 H6 4.8409 0.1932 2.2527 H 1 UNK 0.0660 20 H7 5.5705 -1.3371 1.8299 H 1 UNK 0.0660 @BOND 1 1 2 1 2 2 7 ar 3 2 3 ar 4 7 6 ar 5 3 4 ar 6 6 5 ar 7 4 5 ar 8 4 9 1 9 5 11 1 10 10 9 am 11 9 8 2 12 11 12 1 13 3 13 1 14 6 14 1 15 7 15 1 16 10 16 1 17 10 17 1 18 12 18 1 19 12 19 1 20 12 20 1 @MOLECULE FDBF02274 19 19 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.0620 3.6480 1.3810 C.3 1 UNK 0.0004 2 Cl 3.1470 0.0560 -4.0840 Cl 1 UNK -0.0835 3 C1 3.2580 -0.3220 -2.4080 C.ar 1 UNK 0.0417 4 C2 2.7960 0.5870 -1.4560 C.ar 1 UNK -0.0313 5 C3 2.8960 0.2600 -0.1180 C.ar 1 UNK 0.0381 6 C4 3.4370 -0.9360 0.3070 C.ar 1 UNK -0.0495 7 C5 3.8980 -1.8450 -0.6450 C.ar 1 UNK -0.0597 8 C6 3.8080 -1.5380 -2.0030 C.ar 1 UNK -0.0433 9 O 1.9730 0.8380 1.9590 O.2 1 UNK -0.2702 10 C7 2.3990 1.2420 0.8800 C.2 1 UNK 0.2439 11 N 2.4790 2.5800 0.5140 N.am 1 UNK -0.3144 12 H 2.2152 4.5863 0.8902 H 1 UNK 0.0426 13 H1 2.6362 3.6196 2.2835 H 1 UNK 0.0426 14 H2 1.0242 3.5331 1.6148 H 1 UNK 0.0426 15 H3 2.3864 1.4885 -1.7467 H 1 UNK 0.0640 16 H4 3.4996 -1.1545 1.3137 H 1 UNK 0.0625 17 H5 4.3056 -2.7444 -0.3450 H 1 UNK 0.0618 18 H6 4.1484 -2.2106 -2.7078 H 1 UNK 0.0632 19 H7 2.8358 2.8058 -0.3754 H 1 UNK 0.1487 @BOND 1 2 3 1 2 3 8 ar 3 3 4 ar 4 8 7 ar 5 4 5 ar 6 7 6 ar 7 5 6 ar 8 5 10 1 9 11 10 am 10 11 1 1 11 10 9 2 12 1 12 1 13 1 13 1 14 1 14 1 15 4 15 1 16 6 16 1 17 7 17 1 18 8 18 1 19 11 19 1 @MOLECULE FDBF02275 23 23 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.0620 3.6480 1.3810 C.3 1 UNK 0.0004 2 Cl 3.1470 0.0560 -4.0840 Cl 1 UNK -0.0835 3 C1 3.2580 -0.3220 -2.4080 C.ar 1 UNK 0.0419 4 C2 2.7960 0.5870 -1.4560 C.ar 1 UNK -0.0277 5 C3 2.8960 0.2600 -0.1180 C.ar 1 UNK 0.0796 6 C4 3.4370 -0.9360 0.3070 C.ar 1 UNK 0.1323 7 C5 3.8980 -1.8450 -0.6450 C.ar 1 UNK -0.0178 8 C6 3.8080 -1.5380 -2.0030 C.ar 1 UNK -0.0399 9 O 1.9730 0.8380 1.9590 O.2 1 UNK -0.2701 10 C7 2.3990 1.2420 0.8800 C.2 1 UNK 0.2474 11 N 2.4790 2.5800 0.5140 N.am 1 UNK -0.3143 12 O1 3.5340 -1.2550 1.6290 O.3 1 UNK -0.4944 13 C8 4.7310 -0.8700 2.3010 C.3 1 UNK 0.0788 14 H 2.2152 4.5863 0.8902 H 1 UNK 0.0426 15 H1 2.6362 3.6196 2.2835 H 1 UNK 0.0426 16 H2 1.0242 3.5331 1.6148 H 1 UNK 0.0426 17 H3 2.3864 1.4885 -1.7467 H 1 UNK 0.0641 18 H4 4.3056 -2.7444 -0.3450 H 1 UNK 0.0655 19 H5 4.1484 -2.2106 -2.7078 H 1 UNK 0.0633 20 H6 2.8358 2.8058 -0.3754 H 1 UNK 0.1487 21 H7 4.6799 -1.1772 3.3247 H 1 UNK 0.0660 22 H8 4.8409 0.1932 2.2527 H 1 UNK 0.0660 23 H9 5.5705 -1.3371 1.8299 H 1 UNK 0.0660 @BOND 1 2 3 1 2 3 8 ar 3 3 4 ar 4 8 7 ar 5 4 5 ar 6 7 6 ar 7 5 6 ar 8 5 10 1 9 6 12 1 10 11 10 am 11 11 1 1 12 10 9 2 13 12 13 1 14 1 14 1 15 1 15 1 16 1 16 1 17 4 17 1 18 7 18 1 19 8 19 1 20 11 20 1 21 13 21 1 22 13 22 1 23 13 23 1 @MOLECULE FDBF02276 22 22 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.9400 4.4940 0.7650 C.3 1 UNK -0.0495 2 C1 2.0620 3.6480 1.3810 C.3 1 UNK 0.0091 3 Cl 3.1470 0.0560 -4.0840 Cl 1 UNK -0.0835 4 C2 3.2580 -0.3220 -2.4080 C.ar 1 UNK 0.0417 5 C3 2.7960 0.5870 -1.4560 C.ar 1 UNK -0.0313 6 C4 2.8960 0.2600 -0.1180 C.ar 1 UNK 0.0381 7 C5 3.4370 -0.9360 0.3070 C.ar 1 UNK -0.0495 8 C6 3.8980 -1.8450 -0.6450 C.ar 1 UNK -0.0597 9 C7 3.8080 -1.5380 -2.0030 C.ar 1 UNK -0.0433 10 O 1.9730 0.8380 1.9590 O.2 1 UNK -0.2702 11 C8 2.3990 1.2420 0.8800 C.2 1 UNK 0.2441 12 N 2.4790 2.5800 0.5140 N.am 1 UNK -0.3116 13 H 0.6656 5.2726 1.4457 H 1 UNK 0.0245 14 H1 0.0902 3.8732 0.5719 H 1 UNK 0.0245 15 H2 1.2817 4.9262 -0.1522 H 1 UNK 0.0245 16 H3 2.9025 4.2808 1.5762 H 1 UNK 0.0459 17 H4 1.6849 3.2101 2.2815 H 1 UNK 0.0459 18 H5 2.3864 1.4885 -1.7467 H 1 UNK 0.0640 19 H6 3.4996 -1.1545 1.3137 H 1 UNK 0.0625 20 H7 4.3056 -2.7444 -0.3450 H 1 UNK 0.0618 21 H8 4.1484 -2.2106 -2.7078 H 1 UNK 0.0632 22 H9 2.8358 2.8058 -0.3754 H 1 UNK 0.1490 @BOND 1 3 4 1 2 4 9 ar 3 4 5 ar 4 9 8 ar 5 5 6 ar 6 8 7 ar 7 6 7 ar 8 6 11 1 9 12 11 am 10 12 2 1 11 1 2 1 12 11 10 2 13 1 13 1 14 1 14 1 15 1 15 1 16 2 16 1 17 2 17 1 18 5 18 1 19 7 19 1 20 8 20 1 21 9 21 1 22 12 22 1 @MOLECULE FDBF02277 26 26 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.9400 4.4940 0.7650 C.3 1 UNK -0.0495 2 C1 2.0620 3.6480 1.3810 C.3 1 UNK 0.0091 3 Cl 3.1470 0.0560 -4.0840 Cl 1 UNK -0.0835 4 C2 3.2580 -0.3220 -2.4080 C.ar 1 UNK 0.0419 5 C3 2.7960 0.5870 -1.4560 C.ar 1 UNK -0.0277 6 C4 2.8960 0.2600 -0.1180 C.ar 1 UNK 0.0796 7 C5 3.4370 -0.9360 0.3070 C.ar 1 UNK 0.1323 8 C6 3.8980 -1.8450 -0.6450 C.ar 1 UNK -0.0178 9 C7 3.8080 -1.5380 -2.0030 C.ar 1 UNK -0.0399 10 O 1.9730 0.8380 1.9590 O.2 1 UNK -0.2701 11 C8 2.3990 1.2420 0.8800 C.2 1 UNK 0.2476 12 N 2.4790 2.5800 0.5140 N.am 1 UNK -0.3115 13 O1 3.5340 -1.2550 1.6290 O.3 1 UNK -0.4944 14 C9 4.7310 -0.8700 2.3010 C.3 1 UNK 0.0788 15 H 0.6656 5.2726 1.4457 H 1 UNK 0.0245 16 H1 0.0902 3.8732 0.5719 H 1 UNK 0.0245 17 H2 1.2817 4.9262 -0.1522 H 1 UNK 0.0245 18 H3 2.9025 4.2808 1.5762 H 1 UNK 0.0459 19 H4 1.6849 3.2101 2.2815 H 1 UNK 0.0459 20 H5 2.3864 1.4885 -1.7467 H 1 UNK 0.0641 21 H6 4.3056 -2.7444 -0.3450 H 1 UNK 0.0655 22 H7 4.1484 -2.2106 -2.7078 H 1 UNK 0.0633 23 H8 2.8358 2.8058 -0.3754 H 1 UNK 0.1490 24 H9 4.6799 -1.1772 3.3247 H 1 UNK 0.0660 25 H10 4.8409 0.1932 2.2527 H 1 UNK 0.0660 26 H11 5.5705 -1.3371 1.8299 H 1 UNK 0.0660 @BOND 1 3 4 1 2 4 9 ar 3 4 5 ar 4 9 8 ar 5 5 6 ar 6 8 7 ar 7 6 7 ar 8 6 11 1 9 7 13 1 10 12 11 am 11 12 2 1 12 1 2 1 13 11 10 2 14 13 14 1 15 1 15 1 16 1 16 1 17 1 17 1 18 2 18 1 19 2 19 1 20 5 20 1 21 8 21 1 22 9 22 1 23 12 23 1 24 14 24 1 25 14 25 1 26 14 26 1 @MOLECULE FDBF02278 16 15 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.8680 0.2660 -0.3320 O.3 1 UNK -0.4478 2 C -2.1410 0.4610 0.1240 C.2 1 UNK 0.3979 3 O1 -2.5930 0.0050 1.1690 O.2 1 UNK -0.2267 4 N -2.8540 1.2430 -0.7500 N.am 1 UNK -0.2950 5 C1 -0.2520 -0.9640 0.0420 C.3 1 UNK 0.0991 6 C2 -1.1020 -2.1290 -0.4490 C.3 1 UNK -0.0279 7 C3 1.1820 -0.9770 -0.4770 C.3 1 UNK -0.0279 8 H -2.4279 1.5761 -1.5726 H 1 UNK 0.1482 9 H1 -3.7916 1.4708 -0.5543 H 1 UNK 0.1482 10 H2 -0.1948 -1.0670 1.1055 H 1 UNK 0.0729 11 H3 -1.1952 -2.0787 -1.5137 H 1 UNK 0.0265 12 H4 -2.0731 -2.0748 -0.0030 H 1 UNK 0.0265 13 H5 -0.6347 -3.0518 -0.1751 H 1 UNK 0.0265 14 H6 1.1767 -0.8761 -1.5422 H 1 UNK 0.0265 15 H7 1.6501 -1.9010 -0.2086 H 1 UNK 0.0265 16 H8 1.7253 -0.1630 -0.0443 H 1 UNK 0.0265 @BOND 1 4 2 am 2 7 5 1 3 6 5 1 4 1 5 1 5 1 2 1 6 2 3 2 7 4 8 1 8 4 9 1 9 5 10 1 10 6 11 1 11 6 12 1 12 6 13 1 13 7 14 1 14 7 15 1 15 7 16 1 @MOLECULE FDBF02279 23 22 0 0 0 SMALL GASTEIGER @ATOM 1 N 1.9620 0.2230 0.0390 N.4 1 UNK 0.2369 2 C 1.9460 0.2230 1.5610 C.3 1 UNK -0.0418 3 C1 3.4000 0.1440 -0.4530 C.3 1 UNK -0.0418 4 C2 1.3200 1.5040 -0.4740 C.3 1 UNK -0.0418 5 C3 -0.2520 -0.9640 0.0420 C.3 1 UNK -0.0153 6 C4 -1.1020 -2.1290 -0.4490 C.3 1 UNK -0.0605 7 C5 1.1820 -0.9770 -0.4770 C.3 1 UNK -0.0311 8 H 0.9350 0.2785 1.9071 H 1 UNK 0.0778 9 H1 2.4940 1.0676 1.9234 H 1 UNK 0.0778 10 H2 2.3978 -0.6771 1.9224 H 1 UNK 0.0778 11 H3 3.4114 0.1440 -1.5229 H 1 UNK 0.0778 12 H4 3.8517 -0.7561 -0.0915 H 1 UNK 0.0778 13 H5 3.9479 0.9886 -0.0905 H 1 UNK 0.0778 14 H6 1.3309 1.5047 -1.5439 H 1 UNK 0.0778 15 H7 1.8686 2.3480 -0.1112 H 1 UNK 0.0778 16 H8 0.3092 1.5599 -0.1276 H 1 UNK 0.0778 17 H9 -0.7156 -0.0530 -0.2744 H 1 UNK 0.0314 18 H10 -0.1954 -1.0508 1.1070 H 1 UNK 0.0314 19 H11 -1.1873 -2.0840 -1.5146 H 1 UNK 0.0232 20 H12 -2.0762 -2.0695 -0.0104 H 1 UNK 0.0232 21 H13 -0.6396 -3.0517 -0.1668 H 1 UNK 0.0232 22 H14 1.6641 -1.8743 -0.1494 H 1 UNK 0.0815 23 H15 1.1571 -0.9322 -1.5458 H 1 UNK 0.0815 @BOND 1 7 1 1 2 7 5 1 3 4 1 1 4 3 1 1 5 6 5 1 6 1 2 1 7 2 8 1 8 2 9 1 9 2 10 1 10 3 11 1 11 3 12 1 12 3 13 1 13 4 14 1 14 4 15 1 15 4 16 1 16 5 17 1 17 5 18 1 18 6 19 1 19 6 20 1 20 6 21 1 21 7 22 1 22 7 23 1 @MOLECULE FDBF02280 19 20 0 0 0 SMALL GASTEIGER @ATOM 1 O -1.4910 -1.7740 -0.0020 O.3 1 UNK -0.3713 2 C -1.5710 -0.5020 0.6680 C.3 1 UNK 0.1127 3 C1 -0.2570 0.2100 0.4180 C.3 1 UNK 0.0894 4 O1 -0.4260 0.9850 -0.7820 O.3 1 UNK -0.3712 5 C2 -1.8050 0.9420 -1.1840 C.3 1 UNK 0.0766 6 C3 -2.5850 0.3870 -0.0090 C.3 1 UNK 0.1069 7 C4 0.7000 -0.9390 0.2090 C.3 1 UNK -0.0005 8 C5 -0.1630 -1.9430 -0.5210 C.3 1 UNK 0.0507 9 O2 -2.9370 1.4620 0.8540 O.3 1 UNK -0.3869 10 H -1.8102 -0.6696 1.6974 H 1 UNK 0.0649 11 H1 0.0782 0.8712 1.1896 H 1 UNK 0.0623 12 H2 -1.9207 0.3060 -2.0367 H 1 UNK 0.0586 13 H3 -2.1573 1.9156 -1.4540 H 1 UNK 0.0586 14 H4 -3.4860 -0.1239 -0.2775 H 1 UNK 0.0643 15 H5 1.0460 -1.3307 1.1427 H 1 UNK 0.0313 16 H6 1.5878 -0.6678 -0.3231 H 1 UNK 0.0313 17 H7 -0.1478 -1.7508 -1.5735 H 1 UNK 0.0561 18 H8 0.1904 -2.9425 -0.3762 H 1 UNK 0.0561 19 H9 -2.1361 1.9437 1.1137 H 1 UNK 0.2100 @BOND 1 1 2 1 2 1 8 1 3 2 3 1 4 2 6 1 5 3 4 1 6 3 7 1 7 4 5 1 8 5 6 1 9 6 9 1 10 7 8 1 11 2 10 1 12 3 11 1 13 5 12 1 14 5 13 1 15 6 14 1 16 7 15 1 17 7 16 1 18 8 17 1 19 8 18 1 20 9 19 1 @MOLECULE FDBF02281 18 17 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.9810 -3.7070 0.2090 C.3 1 UNK -0.0650 2 C1 -0.3500 -2.3850 -2.4430 C.2 1 UNK -0.0797 3 C2 0.9660 -2.1030 -2.3750 C.2 1 UNK -0.0997 4 C3 -1.4270 -1.3640 -2.6880 C.3 1 UNK -0.0440 5 C4 -0.8280 -3.8180 -2.3100 C.3 1 UNK -0.0325 6 C5 -1.7320 -4.0230 -1.0890 C.3 1 UNK -0.0522 7 H -1.6329 -3.8577 1.0440 H 1 UNK 0.0230 8 H1 -0.6525 -2.6888 0.1922 H 1 UNK 0.0230 9 H2 -0.1332 -4.3539 0.2971 H 1 UNK 0.0230 10 H3 1.2900 -1.1274 -2.4657 H 1 UNK 0.0534 11 H4 1.6498 -2.8627 -2.2323 H 1 UNK 0.0534 12 H5 -0.9861 -0.3922 -2.7658 H 1 UNK 0.0274 13 H6 -2.1219 -1.3763 -1.8744 H 1 UNK 0.0274 14 H7 -1.9392 -1.5972 -3.5980 H 1 UNK 0.0274 15 H8 0.0250 -4.4573 -2.2169 H 1 UNK 0.0310 16 H9 -1.4012 -4.0524 -3.1826 H 1 UNK 0.0310 17 H10 -2.0610 -5.0409 -1.0641 H 1 UNK 0.0266 18 H11 -2.5686 -3.3607 -1.1689 H 1 UNK 0.0266 @BOND 1 4 2 1 2 2 3 2 3 2 5 1 4 5 6 1 5 6 1 1 6 1 7 1 7 1 8 1 8 1 9 1 9 3 10 1 10 3 11 1 11 4 12 1 12 4 13 1 13 4 14 1 14 5 15 1 15 5 16 1 16 6 17 1 17 6 18 1 @MOLECULE FDBF02282 21 20 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.9810 -3.7070 0.2090 C.3 1 UNK -0.0650 2 C1 1.6270 -0.7640 -2.5210 C.3 1 UNK -0.0466 3 C2 -0.3500 -2.3850 -2.4430 C.2 1 UNK -0.0768 4 C3 0.9660 -2.1030 -2.3750 C.2 1 UNK -0.0881 5 C4 -1.4270 -1.3640 -2.6880 C.3 1 UNK -0.0438 6 C5 -0.8280 -3.8180 -2.3100 C.3 1 UNK -0.0323 7 C6 -1.7320 -4.0230 -1.0890 C.3 1 UNK -0.0522 8 H -1.6329 -3.8577 1.0440 H 1 UNK 0.0230 9 H1 -0.6525 -2.6888 0.1922 H 1 UNK 0.0230 10 H2 -0.1332 -4.3539 0.2971 H 1 UNK 0.0230 11 H3 2.6859 -0.8756 -2.4154 H 1 UNK 0.0272 12 H4 1.2610 -0.1012 -1.7649 H 1 UNK 0.0272 13 H5 1.4055 -0.3603 -3.4868 H 1 UNK 0.0272 14 H6 1.5940 -2.9034 -2.2019 H 1 UNK 0.0569 15 H7 -0.9861 -0.3922 -2.7658 H 1 UNK 0.0274 16 H8 -2.1219 -1.3763 -1.8744 H 1 UNK 0.0274 17 H9 -1.9392 -1.5972 -3.5980 H 1 UNK 0.0274 18 H10 0.0250 -4.4573 -2.2169 H 1 UNK 0.0310 19 H11 -1.4012 -4.0524 -3.1826 H 1 UNK 0.0310 20 H12 -2.0610 -5.0409 -1.0641 H 1 UNK 0.0266 21 H13 -2.5686 -3.3607 -1.1689 H 1 UNK 0.0266 @BOND 1 5 3 1 2 2 4 1 3 3 4 2 4 3 6 1 5 6 7 1 6 7 1 1 7 1 8 1 8 1 9 1 9 1 10 1 10 2 11 1 11 2 12 1 12 2 13 1 13 4 14 1 14 5 15 1 15 5 16 1 16 5 17 1 17 6 18 1 18 6 19 1 19 7 20 1 20 7 21 1 @MOLECULE FDBF02283 17 16 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.8680 1.5270 0.2670 C.2 1 UNK -0.0997 2 C1 -3.0850 1.0320 0.5650 C.2 1 UNK -0.0794 3 C2 -3.3680 0.5010 1.9460 C.3 1 UNK -0.0440 4 C3 -4.6490 -0.5200 -0.6680 C.3 1 UNK -0.0095 5 O -3.6210 -2.6460 -0.9040 O.co2 1 UNK -0.5498 6 C4 -3.5150 -1.3350 -1.2460 C.2 1 UNK 0.0420 7 O1 -2.6040 -0.8970 -1.9340 O.co2 1 UNK -0.5498 8 C5 -4.2360 0.9300 -0.4100 C.3 1 UNK -0.0272 9 H -1.6764 1.8902 -0.6798 H 1 UNK 0.0534 10 H1 -1.1274 1.5429 0.9855 H 1 UNK 0.0534 11 H2 -4.3787 0.1531 1.9942 H 1 UNK 0.0274 12 H3 -3.2247 1.2810 2.6643 H 1 UNK 0.0274 13 H4 -2.7016 -0.3082 2.1604 H 1 UNK 0.0274 14 H5 -4.9562 -0.9619 0.2568 H 1 UNK 0.0328 15 H6 -5.4494 -0.5153 -1.3781 H 1 UNK 0.0328 16 H7 -5.0744 1.4609 -0.0099 H 1 UNK 0.0313 17 H8 -3.9161 1.3506 -1.3404 H 1 UNK 0.0313 @BOND 1 7 6 ar 2 6 5 ar 3 6 4 1 4 4 8 1 5 8 2 1 6 1 2 2 7 2 3 1 8 1 9 1 9 1 10 1 10 3 11 1 11 3 12 1 12 3 13 1 13 4 14 1 14 4 15 1 15 8 16 1 16 8 17 1 @MOLECULE FDBF02284 20 19 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.8680 1.5270 0.2670 C.2 1 UNK -0.0881 2 C1 -3.0850 1.0320 0.5650 C.2 1 UNK -0.0764 3 C2 -3.3680 0.5010 1.9460 C.3 1 UNK -0.0438 4 C3 -0.6700 1.6370 1.1690 C.3 1 UNK -0.0466 5 C4 -4.6490 -0.5200 -0.6680 C.3 1 UNK -0.0095 6 O -3.6210 -2.6460 -0.9040 O.co2 1 UNK -0.5498 7 C5 -3.5150 -1.3350 -1.2460 C.2 1 UNK 0.0420 8 O1 -2.6040 -0.8970 -1.9340 O.co2 1 UNK -0.5498 9 C6 -4.2360 0.9300 -0.4100 C.3 1 UNK -0.0269 10 H -1.7428 1.8726 -0.6973 H 1 UNK 0.0569 11 H1 -4.3787 0.1531 1.9942 H 1 UNK 0.0274 12 H2 -3.2247 1.2810 2.6643 H 1 UNK 0.0274 13 H3 -2.7016 -0.3082 2.1604 H 1 UNK 0.0274 14 H4 -0.9152 1.2509 2.1363 H 1 UNK 0.0272 15 H5 -0.3830 2.6640 1.2571 H 1 UNK 0.0272 16 H6 0.1407 1.0743 0.7554 H 1 UNK 0.0272 17 H7 -4.9562 -0.9619 0.2568 H 1 UNK 0.0328 18 H8 -5.4494 -0.5153 -1.3781 H 1 UNK 0.0328 19 H9 -5.0744 1.4609 -0.0099 H 1 UNK 0.0313 20 H10 -3.9161 1.3506 -1.3404 H 1 UNK 0.0313 @BOND 1 8 7 ar 2 7 6 ar 3 7 5 1 4 5 9 1 5 9 2 1 6 1 2 2 7 1 4 1 8 2 3 1 9 1 10 1 10 3 11 1 11 3 12 1 12 3 13 1 13 4 14 1 14 4 15 1 15 4 16 1 16 5 17 1 17 5 18 1 18 9 19 1 19 9 20 1 @MOLECULE FDBF02285 31 32 0 0 0 SMALL GASTEIGER @ATOM 1 O 9.5350 0.8160 -1.4260 O.2 1 UNK -0.2759 2 C 9.0770 -0.1690 -0.8430 C.2 1 UNK 0.2126 3 N 7.7230 -0.3500 -0.5560 N.am 1 UNK -0.2987 4 C1 7.1800 -1.5200 0.1370 C.3 1 UNK 0.0304 5 C2 5.6900 -1.7300 -0.1320 C.3 1 UNK 0.0280 6 N1 4.9290 -0.5180 0.1830 N.pl3 1 UNK -0.3269 7 C3 5.5990 0.7770 0.0390 C.3 1 UNK 0.0280 8 C4 6.7610 0.6770 -0.9480 C.3 1 UNK 0.0304 9 C5 10.0050 -1.2740 -0.4010 C.3 1 UNK 0.0124 10 C6 3.5940 -0.5880 0.5740 C.ar 1 UNK 0.0298 11 C7 2.7840 -1.6220 0.1050 C.ar 1 UNK -0.0407 12 C8 1.4460 -1.6910 0.4950 C.ar 1 UNK -0.0600 13 C9 0.9190 -0.7260 1.3530 C.ar 1 UNK -0.0616 14 C10 1.7300 0.3080 1.8210 C.ar 1 UNK -0.0600 15 C11 3.0670 0.3770 1.4310 C.ar 1 UNK -0.0407 16 H 7.3223 -1.3903 1.1895 H 1 UNK 0.0480 17 H1 7.6979 -2.3810 -0.2308 H 1 UNK 0.0480 18 H2 5.3339 -2.5357 0.4754 H 1 UNK 0.0479 19 H3 5.5574 -1.9587 -1.1688 H 1 UNK 0.0479 20 H4 4.8950 1.4988 -0.3192 H 1 UNK 0.0479 21 H5 5.9824 1.0740 0.9928 H 1 UNK 0.0479 22 H6 6.3730 0.4360 -1.9156 H 1 UNK 0.0480 23 H7 7.2683 1.6191 -0.9590 H 1 UNK 0.0480 24 H8 11.0097 -1.0261 -0.6730 H 1 UNK 0.0323 25 H9 9.7220 -2.1893 -0.8774 H 1 UNK 0.0323 26 H10 9.9412 -1.3900 0.6608 H 1 UNK 0.0323 27 H11 3.1740 -2.3357 -0.5302 H 1 UNK 0.0636 28 H12 0.8464 -2.4561 0.1485 H 1 UNK 0.0618 29 H13 -0.0705 -0.7769 1.6415 H 1 UNK 0.0618 30 H14 1.3404 1.0221 2.4560 H 1 UNK 0.0618 31 H15 3.6665 1.1426 1.7768 H 1 UNK 0.0636 @BOND 1 1 2 2 2 8 3 1 3 8 7 1 4 2 3 am 5 2 9 1 6 3 4 1 7 5 4 1 8 5 6 1 9 7 6 1 10 11 12 ar 11 11 10 ar 12 6 10 1 13 12 13 ar 14 10 15 ar 15 13 14 ar 16 15 14 ar 17 4 16 1 18 4 17 1 19 5 18 1 20 5 19 1 21 7 20 1 22 7 21 1 23 8 22 1 24 8 23 1 25 9 24 1 26 9 25 1 27 9 26 1 28 11 27 1 29 12 28 1 30 13 29 1 31 14 30 1 32 15 31 1 @MOLECULE FDBF02286 21 22 0 0 0 SMALL GASTEIGER @ATOM 1 O -2.6900 0.1130 0.2760 O.3 1 UNK -0.3472 2 C -4.0210 0.5950 -0.0010 C.3 1 UNK 0.1770 3 O1 -4.4740 1.3700 1.1270 O.3 1 UNK -0.3472 4 C1 -3.3210 1.5460 1.9520 C.3 1 UNK 0.0742 5 C2 -2.5130 0.3040 1.6810 C.3 1 UNK 0.0742 6 C3 -3.9420 1.5120 -1.2210 C.3 1 UNK 0.0752 7 N -3.0270 2.6280 -1.0130 N.ar 1 UNK -0.3320 8 C4 -1.6910 2.6430 -1.2980 C.ar 1 UNK 0.0242 9 C5 -1.2670 3.8990 -0.9320 C.ar 1 UNK 0.0454 10 N1 -2.3050 4.6460 -0.4340 N.ar 1 UNK -0.2441 11 C6 -3.3500 3.8520 -0.4960 C.ar 1 UNK 0.0960 12 H -4.6908 -0.2201 -0.1797 H 1 UNK 0.0928 13 H1 -3.5938 1.6088 2.9847 H 1 UNK 0.0584 14 H2 -2.7872 2.4490 1.7410 H 1 UNK 0.0584 15 H3 -1.4816 0.4545 1.9228 H 1 UNK 0.0584 16 H4 -2.8204 -0.5379 2.2655 H 1 UNK 0.0584 17 H5 -3.6036 0.9408 -2.0601 H 1 UNK 0.0542 18 H6 -4.9182 1.9152 -1.3925 H 1 UNK 0.0542 19 H7 -1.1245 1.8796 -1.6997 H 1 UNK 0.0825 20 H8 -0.2955 4.2357 -1.0203 H 1 UNK 0.0845 21 H9 -4.2991 4.1196 -0.1916 H 1 UNK 0.1029 @BOND 1 8 7 ar 2 8 9 ar 3 6 7 1 4 6 2 1 5 7 11 ar 6 9 10 ar 7 11 10 ar 8 2 1 1 9 2 3 1 10 1 5 1 11 3 4 1 12 5 4 1 13 2 12 1 14 4 13 1 15 4 14 1 16 5 15 1 17 5 16 1 18 6 17 1 19 6 18 1 20 8 19 1 21 9 20 1 22 11 21 1 @MOLECULE FDBF02287 32 33 0 0 0 SMALL GASTEIGER @ATOM 1 O 9.5350 0.8160 -1.4260 O.2 1 UNK -0.2759 2 C 9.0770 -0.1690 -0.8430 C.2 1 UNK 0.2126 3 N 7.7230 -0.3500 -0.5560 N.am 1 UNK -0.2987 4 C1 7.1800 -1.5200 0.1370 C.3 1 UNK 0.0304 5 C2 5.6900 -1.7300 -0.1320 C.3 1 UNK 0.0280 6 N1 4.9290 -0.5180 0.1830 N.pl3 1 UNK -0.3269 7 C3 5.5990 0.7770 0.0390 C.3 1 UNK 0.0280 8 C4 6.7610 0.6770 -0.9480 C.3 1 UNK 0.0304 9 C5 10.0050 -1.2740 -0.4010 C.3 1 UNK 0.0124 10 O1 -0.3860 -0.7940 1.7340 O.3 1 UNK -0.5068 11 C6 3.5940 -0.5880 0.5740 C.ar 1 UNK 0.0300 12 C7 2.7840 -1.6220 0.1050 C.ar 1 UNK -0.0372 13 C8 1.4460 -1.6910 0.4950 C.ar 1 UNK -0.0184 14 C9 0.9190 -0.7260 1.3530 C.ar 1 UNK 0.1170 15 C10 1.7300 0.3080 1.8210 C.ar 1 UNK -0.0184 16 C11 3.0670 0.3770 1.4310 C.ar 1 UNK -0.0372 17 H 7.3223 -1.3903 1.1895 H 1 UNK 0.0480 18 H1 7.6979 -2.3810 -0.2308 H 1 UNK 0.0480 19 H2 5.3339 -2.5357 0.4754 H 1 UNK 0.0479 20 H3 5.5574 -1.9587 -1.1688 H 1 UNK 0.0479 21 H4 4.8950 1.4988 -0.3192 H 1 UNK 0.0479 22 H5 5.9824 1.0740 0.9928 H 1 UNK 0.0479 23 H6 6.3730 0.4360 -1.9156 H 1 UNK 0.0480 24 H7 7.2683 1.6191 -0.9590 H 1 UNK 0.0480 25 H8 11.0097 -1.0261 -0.6730 H 1 UNK 0.0323 26 H9 9.7220 -2.1893 -0.8774 H 1 UNK 0.0323 27 H10 9.9412 -1.3900 0.6608 H 1 UNK 0.0323 28 H11 -0.9303 -1.4887 1.4194 H 1 UNK 0.2921 29 H12 3.1740 -2.3357 -0.5302 H 1 UNK 0.0637 30 H13 0.8464 -2.4561 0.1485 H 1 UNK 0.0655 31 H14 1.3404 1.0221 2.4560 H 1 UNK 0.0655 32 H15 3.6665 1.1426 1.7768 H 1 UNK 0.0637 @BOND 1 1 2 2 2 8 3 1 3 8 7 1 4 2 3 am 5 2 9 1 6 3 4 1 7 5 4 1 8 5 6 1 9 7 6 1 10 12 13 ar 11 12 11 ar 12 6 11 1 13 13 14 ar 14 11 16 ar 15 14 10 1 16 14 15 ar 17 16 15 ar 18 4 17 1 19 4 18 1 20 5 19 1 21 5 20 1 22 7 21 1 23 7 22 1 24 8 23 1 25 8 24 1 26 9 25 1 27 9 26 1 28 9 27 1 29 10 28 1 30 12 29 1 31 13 30 1 32 15 31 1 33 16 32 1 @MOLECULE FDBF02288 35 36 0 0 0 SMALL GASTEIGER @ATOM 1 O 9.5350 0.8160 -1.4260 O.2 1 UNK -0.2759 2 C 9.0770 -0.1690 -0.8430 C.2 1 UNK 0.2126 3 N 7.7230 -0.3500 -0.5560 N.am 1 UNK -0.2987 4 C1 7.1800 -1.5200 0.1370 C.3 1 UNK 0.0304 5 C2 5.6900 -1.7300 -0.1320 C.3 1 UNK 0.0280 6 N1 4.9290 -0.5180 0.1830 N.pl3 1 UNK -0.3269 7 C3 5.5990 0.7770 0.0390 C.3 1 UNK 0.0280 8 C4 6.7610 0.6770 -0.9480 C.3 1 UNK 0.0304 9 C5 10.0050 -1.2740 -0.4010 C.3 1 UNK 0.0124 10 O1 -0.3860 -0.7940 1.7340 O.3 1 UNK -0.4951 11 C6 3.5940 -0.5880 0.5740 C.ar 1 UNK 0.0300 12 C7 2.7840 -1.6220 0.1050 C.ar 1 UNK -0.0372 13 C8 1.4460 -1.6910 0.4950 C.ar 1 UNK -0.0182 14 C9 0.9190 -0.7260 1.3530 C.ar 1 UNK 0.1202 15 C10 1.7300 0.3080 1.8210 C.ar 1 UNK -0.0182 16 C11 3.0670 0.3770 1.4310 C.ar 1 UNK -0.0372 17 C12 -1.0440 0.4400 2.0190 C.3 1 UNK 0.0788 18 H 7.3223 -1.3903 1.1895 H 1 UNK 0.0480 19 H1 7.6979 -2.3810 -0.2308 H 1 UNK 0.0480 20 H2 5.3339 -2.5357 0.4754 H 1 UNK 0.0479 21 H3 5.5574 -1.9587 -1.1688 H 1 UNK 0.0479 22 H4 4.8950 1.4988 -0.3192 H 1 UNK 0.0479 23 H5 5.9824 1.0740 0.9928 H 1 UNK 0.0479 24 H6 6.3730 0.4360 -1.9156 H 1 UNK 0.0480 25 H7 7.2683 1.6191 -0.9590 H 1 UNK 0.0480 26 H8 11.0097 -1.0261 -0.6730 H 1 UNK 0.0323 27 H9 9.7220 -2.1893 -0.8774 H 1 UNK 0.0323 28 H10 9.9412 -1.3900 0.6608 H 1 UNK 0.0323 29 H11 3.1740 -2.3357 -0.5302 H 1 UNK 0.0637 30 H12 0.8464 -2.4561 0.1485 H 1 UNK 0.0655 31 H13 1.3404 1.0221 2.4560 H 1 UNK 0.0655 32 H14 3.6665 1.1426 1.7768 H 1 UNK 0.0637 33 H15 -2.0569 0.2465 2.3044 H 1 UNK 0.0660 34 H16 -1.0314 1.0605 1.1474 H 1 UNK 0.0660 35 H17 -0.5370 0.9381 2.8188 H 1 UNK 0.0660 @BOND 1 1 2 2 2 8 3 1 3 8 7 1 4 2 3 am 5 2 9 1 6 3 4 1 7 5 4 1 8 5 6 1 9 7 6 1 10 12 13 ar 11 12 11 ar 12 6 11 1 13 13 14 ar 14 11 16 ar 15 14 10 1 16 14 15 ar 17 16 15 ar 18 10 17 1 19 4 18 1 20 4 19 1 21 5 20 1 22 5 21 1 23 7 22 1 24 7 23 1 25 8 24 1 26 8 25 1 27 9 26 1 28 9 27 1 29 9 28 1 30 12 29 1 31 13 30 1 32 15 31 1 33 16 32 1 34 17 33 1 35 17 34 1 36 17 35 1 @MOLECULE FDBF02289 24 25 0 0 0 SMALL GASTEIGER @ATOM 1 O -2.6900 0.1130 0.2760 O.3 1 UNK -0.3443 2 C -4.0210 0.5950 -0.0010 C.3 1 UNK 0.1773 3 O1 -4.4740 1.3700 1.1270 O.3 1 UNK -0.3469 4 C1 -3.3210 1.5460 1.9520 C.3 1 UNK 0.0767 5 C2 -2.5130 0.3040 1.6810 C.3 1 UNK 0.0823 6 C3 -1.0440 0.4400 2.0190 C.3 1 UNK -0.0364 7 C4 -3.9420 1.5120 -1.2210 C.3 1 UNK 0.0752 8 N -3.0270 2.6280 -1.0130 N.ar 1 UNK -0.3320 9 C5 -1.6910 2.6430 -1.2980 C.ar 1 UNK 0.0242 10 C6 -1.2670 3.8990 -0.9320 C.ar 1 UNK 0.0454 11 N1 -2.3050 4.6460 -0.4340 N.ar 1 UNK -0.2441 12 C7 -3.3500 3.8520 -0.4960 C.ar 1 UNK 0.0960 13 H -4.6908 -0.2201 -0.1797 H 1 UNK 0.0928 14 H1 -3.5938 1.6088 2.9847 H 1 UNK 0.0586 15 H2 -2.7872 2.4490 1.7410 H 1 UNK 0.0586 16 H3 -2.8382 -0.5143 2.2889 H 1 UNK 0.0617 17 H4 -0.6209 1.2440 1.4538 H 1 UNK 0.0255 18 H5 -0.5368 -0.4708 1.7782 H 1 UNK 0.0255 19 H6 -0.9358 0.6430 3.0640 H 1 UNK 0.0255 20 H7 -3.6036 0.9408 -2.0601 H 1 UNK 0.0542 21 H8 -4.9182 1.9152 -1.3925 H 1 UNK 0.0542 22 H9 -1.1245 1.8796 -1.6997 H 1 UNK 0.0825 23 H10 -0.2955 4.2357 -1.0203 H 1 UNK 0.0845 24 H11 -4.2991 4.1196 -0.1916 H 1 UNK 0.1029 @BOND 1 9 8 ar 2 9 10 ar 3 7 8 1 4 7 2 1 5 8 12 ar 6 10 11 ar 7 12 11 ar 8 2 1 1 9 2 3 1 10 1 5 1 11 3 4 1 12 5 4 1 13 5 6 1 14 2 13 1 15 4 14 1 16 4 15 1 17 5 16 1 18 6 17 1 19 6 18 1 20 6 19 1 21 7 20 1 22 7 21 1 23 9 22 1 24 10 23 1 25 12 24 1 @MOLECULE FDBF02290 25 26 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.3860 -0.7940 1.7340 O.3 1 UNK -0.3924 2 O1 -2.6900 0.1130 0.2760 O.3 1 UNK -0.3417 3 C -4.0210 0.5950 -0.0010 C.3 1 UNK 0.1774 4 O2 -4.4740 1.3700 1.1270 O.3 1 UNK -0.3469 5 C1 -3.3210 1.5460 1.9520 C.3 1 UNK 0.0792 6 C2 -2.5130 0.3040 1.6810 C.3 1 UNK 0.1080 7 C3 -1.0440 0.4400 2.0190 C.3 1 UNK 0.0727 8 C4 -3.9420 1.5120 -1.2210 C.3 1 UNK 0.0752 9 N -3.0270 2.6280 -1.0130 N.ar 1 UNK -0.3320 10 C5 -1.6910 2.6430 -1.2980 C.ar 1 UNK 0.0242 11 C6 -1.2670 3.8990 -0.9320 C.ar 1 UNK 0.0454 12 N1 -2.3050 4.6460 -0.4340 N.ar 1 UNK -0.2441 13 C7 -3.3500 3.8520 -0.4960 C.ar 1 UNK 0.0960 14 H 0.5567 -0.7147 1.9482 H 1 UNK 0.2095 15 H1 -4.6908 -0.2201 -0.1797 H 1 UNK 0.0928 16 H2 -3.5938 1.6088 2.9847 H 1 UNK 0.0587 17 H3 -2.7872 2.4490 1.7410 H 1 UNK 0.0587 18 H4 -2.8382 -0.5143 2.2889 H 1 UNK 0.0643 19 H5 -0.9348 0.6734 3.0575 H 1 UNK 0.0584 20 H6 -0.6097 1.2247 1.4355 H 1 UNK 0.0584 21 H7 -3.6036 0.9408 -2.0601 H 1 UNK 0.0542 22 H8 -4.9182 1.9152 -1.3925 H 1 UNK 0.0542 23 H9 -1.1245 1.8796 -1.6997 H 1 UNK 0.0825 24 H10 -0.2955 4.2357 -1.0203 H 1 UNK 0.0845 25 H11 -4.2991 4.1196 -0.1916 H 1 UNK 0.1029 @BOND 1 10 9 ar 2 10 11 ar 3 8 9 1 4 8 3 1 5 9 13 ar 6 11 12 ar 7 13 12 ar 8 3 2 1 9 3 4 1 10 2 6 1 11 4 5 1 12 6 5 1 13 6 7 1 14 1 7 1 15 1 14 1 16 3 15 1 17 5 16 1 18 5 17 1 19 6 18 1 20 7 19 1 21 7 20 1 22 8 21 1 23 8 22 1 24 10 23 1 25 11 24 1 26 13 25 1 @MOLECULE FDBF02291 22 22 0 0 0 SMALL GASTEIGER @ATOM 1 O 9.5350 0.8160 -1.4260 O.2 1 UNK -0.2759 2 C 9.0770 -0.1690 -0.8430 C.2 1 UNK 0.2128 3 N 7.7230 -0.3500 -0.5560 N.am 1 UNK -0.2916 4 C1 7.1800 -1.5200 0.1370 C.3 1 UNK 0.0549 5 C2 5.6900 -1.7300 -0.1320 C.3 1 UNK -0.0174 6 N1 4.9290 -0.5180 0.1830 N.4 1 UNK 0.2292 7 C3 5.5990 0.7770 0.0390 C.3 1 UNK -0.0174 8 C4 6.7610 0.6770 -0.9480 C.3 1 UNK 0.0549 9 C5 10.0050 -1.2740 -0.4010 C.3 1 UNK 0.0124 10 H 7.3223 -1.3903 1.1895 H 1 UNK 0.0517 11 H1 7.6979 -2.3810 -0.2308 H 1 UNK 0.0517 12 H2 5.3339 -2.5357 0.4754 H 1 UNK 0.0829 13 H3 5.5574 -1.9587 -1.1688 H 1 UNK 0.0829 14 H4 4.6254 -0.5952 1.1537 H 1 UNK 0.2015 15 H5 4.1860 -0.4973 -0.5156 H 1 UNK 0.2015 16 H6 5.9735 1.0866 0.9923 H 1 UNK 0.0829 17 H7 4.8929 1.4903 -0.3320 H 1 UNK 0.0829 18 H8 6.3730 0.4360 -1.9156 H 1 UNK 0.0517 19 H9 7.2683 1.6191 -0.9590 H 1 UNK 0.0517 20 H10 11.0097 -1.0261 -0.6730 H 1 UNK 0.0323 21 H11 9.7220 -2.1893 -0.8774 H 1 UNK 0.0323 22 H12 9.9412 -1.3900 0.6608 H 1 UNK 0.0323 @BOND 1 1 2 2 2 2 3 am 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 10 4 10 1 11 4 11 1 12 5 12 1 13 5 13 1 14 6 14 1 15 6 15 1 16 7 16 1 17 7 17 1 18 8 18 1 19 8 19 1 20 9 20 1 21 9 21 1 22 9 22 1 @MOLECULE FDBF02292 9 8 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 0.3464 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 -0.3256 5 C1 -2.5700 -0.3200 -0.0110 C.3 1 UNK 0.0422 6 H 0.6896 -0.0841 0.3528 H 1 UNK 0.1360 7 H1 -3.2798 -1.0363 0.3468 H 1 UNK 0.0525 8 H2 -2.5831 -0.3087 -1.0809 H 1 UNK 0.0525 9 H3 -2.8256 0.6509 0.3591 H 1 UNK 0.0525 @BOND 1 1 2 1 2 5 4 1 3 2 4 1 4 2 3 1 5 2 6 1 6 5 7 1 7 5 8 1 8 5 9 1 @MOLECULE FDBF02293 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 F -0.2810 0.3040 -1.3500 F 1 UNK -0.2063 2 C -0.2690 0.2390 0.0040 C.3 1 UNK 0.2686 3 F1 -0.5780 1.4730 0.4770 F 1 UNK -0.2063 4 Cl 1.5210 -1.8150 -0.0610 Cl 1 UNK -0.0986 5 C1 1.0990 -0.1810 0.5150 C.3 1 UNK 0.1676 6 Cl1 2.3480 0.9730 -0.0170 Cl 1 UNK -0.0986 7 H -0.9783 -0.4885 0.3395 H 1 UNK 0.1046 8 H1 1.0573 -0.1896 1.5842 H 1 UNK 0.0691 @BOND 1 1 2 1 2 4 5 1 3 6 5 1 4 2 3 1 5 2 5 1 6 2 7 1 7 5 8 1 @MOLECULE FDBF02294 23 24 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.6530 0.3850 -1.9810 C.3 1 UNK 0.0092 2 O -2.8660 -2.3020 -1.6210 O.2 1 UNK -0.2726 3 C1 -3.0230 -1.3690 -0.8480 C.2 1 UNK 0.2478 4 N -2.5170 -0.1000 -0.9190 N.am 1 UNK -0.2635 5 C2 -2.9640 0.5930 0.1450 C.2 1 UNK 0.0856 6 N1 -3.7320 -0.0410 0.9760 N.2 1 UNK -0.2602 7 C3 -3.8560 -1.4080 0.4180 C.3 1 UNK 0.1390 8 C4 -3.3500 -2.4450 1.4260 C.3 1 UNK -0.0191 9 C5 -4.6050 -3.1570 1.9180 C.3 1 UNK -0.0503 10 C6 -5.5250 -3.1340 0.7100 C.3 1 UNK -0.0503 11 C7 -5.3280 -1.7340 0.1430 C.3 1 UNK -0.0191 12 H -1.4750 -0.4022 -2.6835 H 1 UNK 0.0433 13 H1 -0.7221 0.7081 -1.5639 H 1 UNK 0.0433 14 H2 -2.1254 1.2064 -2.4780 H 1 UNK 0.0433 15 H3 -2.7078 1.5817 0.2925 H 1 UNK 0.0999 16 H4 -2.8459 -1.9654 2.2389 H 1 UNK 0.0293 17 H5 -2.6470 -3.1229 0.9887 H 1 UNK 0.0293 18 H6 -4.3841 -4.1621 2.2109 H 1 UNK 0.0266 19 H7 -5.0371 -2.6910 2.7788 H 1 UNK 0.0266 20 H8 -5.2398 -3.8794 -0.0027 H 1 UNK 0.0266 21 H9 -6.5445 -3.3450 0.9572 H 1 UNK 0.0266 22 H10 -5.5276 -1.7208 -0.9081 H 1 UNK 0.0293 23 H11 -5.9908 -1.0203 0.5859 H 1 UNK 0.0293 @BOND 1 1 4 1 2 2 3 2 3 4 3 am 4 4 5 1 5 3 7 1 6 11 7 1 7 11 10 1 8 5 6 2 9 7 6 1 10 7 8 1 11 10 9 1 12 8 9 1 13 1 12 1 14 1 13 1 15 1 14 1 16 5 15 1 17 8 16 1 18 8 17 1 19 9 18 1 20 9 19 1 21 10 20 1 22 10 21 1 23 11 22 1 24 11 23 1 @MOLECULE FDBF02295 23 24 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.5800 2.0240 0.3460 C.3 1 UNK 0.0391 2 O -2.8660 -2.3020 -1.6210 O.2 1 UNK -0.2424 3 C1 -3.0230 -1.3690 -0.8480 C.2 1 UNK 0.3532 4 N -2.5170 -0.1000 -0.9190 N.am 1 UNK -0.1711 5 C2 -2.9640 0.5930 0.1450 C.2 1 UNK 0.2861 6 N1 -3.7320 -0.0410 0.9760 N.2 1 UNK -0.0691 7 C3 -3.8560 -1.4080 0.4180 C.3 1 UNK 0.2489 8 C4 -3.3500 -2.4450 1.4260 C.3 1 UNK 0.0059 9 C5 -4.6050 -3.1570 1.9180 C.3 1 UNK -0.0481 10 C6 -5.5250 -3.1340 0.7100 C.3 1 UNK -0.0481 11 C7 -5.3280 -1.7340 0.1430 C.3 1 UNK 0.0059 12 H -1.9456 2.3391 -0.4560 H 1 UNK 0.0351 13 H1 -2.0584 2.1263 1.2747 H 1 UNK 0.0351 14 H2 -3.4612 2.6307 0.3631 H 1 UNK 0.0351 15 H3 -1.9272 0.2469 -1.6268 H 1 UNK 0.3011 16 H4 -2.8459 -1.9654 2.2389 H 1 UNK 0.0316 17 H5 -2.6470 -3.1229 0.9887 H 1 UNK 0.0316 18 H6 -4.3841 -4.1621 2.2109 H 1 UNK 0.0267 19 H7 -5.0371 -2.6910 2.7788 H 1 UNK 0.0267 20 H8 -5.2398 -3.8794 -0.0027 H 1 UNK 0.0267 21 H9 -6.5445 -3.3450 0.9572 H 1 UNK 0.0267 22 H10 -5.5276 -1.7208 -0.9081 H 1 UNK 0.0316 23 H11 -5.9908 -1.0203 0.5859 H 1 UNK 0.0316 @BOND 1 2 3 2 2 4 3 am 3 4 5 1 4 3 7 1 5 11 7 1 6 11 10 1 7 5 1 1 8 5 6 2 9 7 6 1 10 7 8 1 11 10 9 1 12 8 9 1 13 1 12 1 14 1 13 1 15 1 14 1 16 4 15 1 17 8 16 1 18 8 17 1 19 9 18 1 20 9 19 1 21 10 20 1 22 10 21 1 23 11 22 1 24 11 23 1 @MOLECULE FDBF02296 26 27 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.5800 2.0240 0.3460 C.3 1 UNK 0.0393 2 C1 -1.6530 0.3850 -1.9810 C.3 1 UNK 0.0774 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 0.3552 5 N -2.5170 -0.1000 -0.9190 N.am 1 UNK -0.1600 6 C3 -2.9640 0.5930 0.1450 C.2 1 UNK 0.2881 7 N1 -3.7320 -0.0410 0.9760 N.2 1 UNK -0.0690 8 C4 -3.8560 -1.4080 0.4180 C.3 1 UNK 0.2491 9 C5 -3.3500 -2.4450 1.4260 C.3 1 UNK 0.0059 10 C6 -4.6050 -3.1570 1.9180 C.3 1 UNK -0.0481 11 C7 -5.5250 -3.1340 0.7100 C.3 1 UNK -0.0481 12 C8 -5.3280 -1.7340 0.1430 C.3 1 UNK 0.0059 13 H -1.9456 2.3391 -0.4560 H 1 UNK 0.0351 14 H1 -2.0584 2.1263 1.2747 H 1 UNK 0.0351 15 H2 -3.4612 2.6307 0.3631 H 1 UNK 0.0351 16 H3 -1.4750 -0.4022 -2.6835 H 1 UNK 0.0694 17 H4 -0.7221 0.7081 -1.5639 H 1 UNK 0.0694 18 H5 -2.1254 1.2064 -2.4780 H 1 UNK 0.0694 19 H6 -2.8459 -1.9654 2.2389 H 1 UNK 0.0316 20 H7 -2.6470 -3.1229 0.9887 H 1 UNK 0.0316 21 H8 -4.3841 -4.1621 2.2109 H 1 UNK 0.0267 22 H9 -5.0371 -2.6910 2.7788 H 1 UNK 0.0267 23 H10 -5.2398 -3.8794 -0.0027 H 1 UNK 0.0267 24 H11 -6.5445 -3.3450 0.9572 H 1 UNK 0.0267 25 H12 -5.5276 -1.7208 -0.9081 H 1 UNK 0.0316 26 H13 -5.9908 -1.0203 0.5859 H 1 UNK 0.0316 @BOND 1 2 5 1 2 3 4 2 3 5 4 am 4 5 6 1 5 4 8 1 6 12 8 1 7 12 11 1 8 6 1 1 9 6 7 2 10 8 7 1 11 8 9 1 12 11 10 1 13 9 10 1 14 1 13 1 15 1 14 1 16 1 15 1 17 2 16 1 18 2 17 1 19 2 18 1 20 9 19 1 21 9 20 1 22 10 21 1 23 10 22 1 24 11 23 1 25 11 24 1 26 12 25 1 27 12 26 1 @MOLECULE FDBF02297 26 27 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.5800 2.0240 0.3460 C.3 1 UNK 0.0480 2 O -2.8660 -2.3020 -1.6210 O.2 1 UNK -0.2424 3 C1 -3.0230 -1.3690 -0.8480 C.2 1 UNK 0.3532 4 N -2.5170 -0.1000 -0.9190 N.am 1 UNK -0.1709 5 C2 -2.9640 0.5930 0.1450 C.2 1 UNK 0.2890 6 N1 -3.7320 -0.0410 0.9760 N.2 1 UNK -0.0688 7 C3 -3.8560 -1.4080 0.4180 C.3 1 UNK 0.2489 8 C4 -3.3500 -2.4450 1.4260 C.3 1 UNK 0.0059 9 C5 -4.6050 -3.1570 1.9180 C.3 1 UNK -0.0481 10 C6 -5.5250 -3.1340 0.7100 C.3 1 UNK -0.0481 11 C7 -5.3280 -1.7340 0.1430 C.3 1 UNK 0.0059 12 C8 -3.6200 2.9580 -0.2640 C.3 1 UNK -0.0543 13 H -2.5036 2.2221 1.3947 H 1 UNK 0.0384 14 H1 -1.6408 2.1967 -0.1367 H 1 UNK 0.0384 15 H2 -1.9272 0.2469 -1.6268 H 1 UNK 0.3011 16 H3 -2.8459 -1.9654 2.2389 H 1 UNK 0.0316 17 H4 -2.6470 -3.1229 0.9887 H 1 UNK 0.0316 18 H5 -4.3841 -4.1621 2.2109 H 1 UNK 0.0267 19 H6 -5.0371 -2.6910 2.7788 H 1 UNK 0.0267 20 H7 -5.2398 -3.8794 -0.0027 H 1 UNK 0.0267 21 H8 -6.5445 -3.3450 0.9572 H 1 UNK 0.0267 22 H9 -5.5276 -1.7208 -0.9081 H 1 UNK 0.0316 23 H10 -5.9908 -1.0203 0.5859 H 1 UNK 0.0316 24 H11 -4.5658 2.7964 0.2095 H 1 UNK 0.0235 25 H12 -3.7070 2.7592 -1.3118 H 1 UNK 0.0235 26 H13 -3.3167 3.9736 -0.1177 H 1 UNK 0.0235 @BOND 1 2 3 2 2 4 3 am 3 4 5 1 4 3 7 1 5 12 1 1 6 11 7 1 7 11 10 1 8 5 1 1 9 5 6 2 10 7 6 1 11 7 8 1 12 10 9 1 13 8 9 1 14 1 13 1 15 1 14 1 16 4 15 1 17 8 16 1 18 8 17 1 19 9 18 1 20 9 19 1 21 10 20 1 22 10 21 1 23 11 22 1 24 11 23 1 25 12 24 1 26 12 25 1 27 12 26 1 @MOLECULE FDBF02298 29 30 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.5800 2.0240 0.3460 C.3 1 UNK 0.0481 2 C1 -1.6530 0.3850 -1.9810 C.3 1 UNK 0.0774 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 0.3552 5 N -2.5170 -0.1000 -0.9190 N.am 1 UNK -0.1598 6 C3 -2.9640 0.5930 0.1450 C.2 1 UNK 0.2909 7 N1 -3.7320 -0.0410 0.9760 N.2 1 UNK -0.0687 8 C4 -3.8560 -1.4080 0.4180 C.3 1 UNK 0.2491 9 C5 -3.3500 -2.4450 1.4260 C.3 1 UNK 0.0059 10 C6 -4.6050 -3.1570 1.9180 C.3 1 UNK -0.0481 11 C7 -5.5250 -3.1340 0.7100 C.3 1 UNK -0.0481 12 C8 -5.3280 -1.7340 0.1430 C.3 1 UNK 0.0059 13 C9 -3.6200 2.9580 -0.2640 C.3 1 UNK -0.0543 14 H -2.5036 2.2221 1.3947 H 1 UNK 0.0384 15 H1 -1.6408 2.1967 -0.1367 H 1 UNK 0.0384 16 H2 -1.4750 -0.4022 -2.6835 H 1 UNK 0.0694 17 H3 -0.7221 0.7081 -1.5639 H 1 UNK 0.0694 18 H4 -2.1254 1.2064 -2.4780 H 1 UNK 0.0694 19 H5 -2.8459 -1.9654 2.2389 H 1 UNK 0.0316 20 H6 -2.6470 -3.1229 0.9887 H 1 UNK 0.0316 21 H7 -4.3841 -4.1621 2.2109 H 1 UNK 0.0267 22 H8 -5.0371 -2.6910 2.7788 H 1 UNK 0.0267 23 H9 -5.2398 -3.8794 -0.0027 H 1 UNK 0.0267 24 H10 -6.5445 -3.3450 0.9572 H 1 UNK 0.0267 25 H11 -5.5276 -1.7208 -0.9081 H 1 UNK 0.0316 26 H12 -5.9908 -1.0203 0.5859 H 1 UNK 0.0316 27 H13 -4.5658 2.7964 0.2095 H 1 UNK 0.0235 28 H14 -3.7070 2.7592 -1.3118 H 1 UNK 0.0235 29 H15 -3.3167 3.9736 -0.1177 H 1 UNK 0.0235 @BOND 1 2 5 1 2 3 4 2 3 5 4 am 4 5 6 1 5 4 8 1 6 13 1 1 7 12 8 1 8 12 11 1 9 6 1 1 10 6 7 2 11 8 7 1 12 8 9 1 13 11 10 1 14 9 10 1 15 1 14 1 16 1 15 1 17 2 16 1 18 2 17 1 19 2 18 1 20 9 19 1 21 9 20 1 22 10 21 1 23 10 22 1 24 11 23 1 25 11 24 1 26 12 25 1 27 12 26 1 28 13 27 1 29 13 28 1 30 13 29 1 @MOLECULE FDBF02299 20 21 0 0 0 SMALL GASTEIGER @ATOM 1 O -2.8660 -2.3020 -1.6210 O.2 1 UNK -0.2728 2 C -3.0230 -1.3690 -0.8480 C.2 1 UNK 0.2455 3 N -2.5170 -0.1000 -0.9190 N.am 1 UNK -0.2747 4 C1 -2.9640 0.5930 0.1450 C.2 1 UNK 0.0832 5 N1 -3.7320 -0.0410 0.9760 N.2 1 UNK -0.2604 6 C2 -3.8560 -1.4080 0.4180 C.3 1 UNK 0.1388 7 C3 -3.3500 -2.4450 1.4260 C.3 1 UNK -0.0191 8 C4 -4.6050 -3.1570 1.9180 C.3 1 UNK -0.0503 9 C5 -5.5250 -3.1340 0.7100 C.3 1 UNK -0.0503 10 C6 -5.3280 -1.7340 0.1430 C.3 1 UNK -0.0191 11 H -1.9272 0.2469 -1.6268 H 1 UNK 0.1557 12 H1 -2.7078 1.5817 0.2925 H 1 UNK 0.0997 13 H2 -2.8459 -1.9654 2.2389 H 1 UNK 0.0293 14 H3 -2.6470 -3.1229 0.9887 H 1 UNK 0.0293 15 H4 -5.0431 -2.6335 2.7420 H 1 UNK 0.0266 16 H5 -4.4092 -4.1473 2.2729 H 1 UNK 0.0266 17 H6 -6.5429 -3.2896 1.0009 H 1 UNK 0.0266 18 H7 -5.3050 -3.9060 0.0026 H 1 UNK 0.0266 19 H8 -5.5276 -1.7208 -0.9081 H 1 UNK 0.0293 20 H9 -5.9908 -1.0203 0.5859 H 1 UNK 0.0293 @BOND 1 1 2 2 2 2 3 am 3 2 6 1 4 3 4 1 5 4 5 2 6 5 6 1 7 6 7 1 8 6 10 1 9 7 8 1 10 8 9 1 11 9 10 1 12 3 11 1 13 4 12 1 14 7 13 1 15 7 14 1 16 8 15 1 17 8 16 1 18 9 17 1 19 9 18 1 20 10 19 1 21 10 20 1 @MOLECULE FDBF02300 23 23 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.1220 -0.5540 -0.1050 C.3 1 UNK 0.1047 2 C1 -1.3130 -0.9700 -0.9820 C.3 1 UNK -0.0156 3 C2 -2.3780 0.1250 -1.0730 C.3 1 UNK -0.0497 4 C3 -2.8380 0.5790 0.3080 C.3 1 UNK -0.0528 5 C4 -1.6630 1.0160 1.1770 C.3 1 UNK -0.0497 6 C5 -0.6000 -0.0790 1.2760 C.3 1 UNK -0.0156 7 O 0.5520 0.5220 -0.7630 O.3 1 UNK -0.4473 8 C6 1.6560 1.0100 -0.1250 C.2 1 UNK 0.3979 9 O1 2.0960 0.5980 0.9430 O.2 1 UNK -0.2267 10 N 2.2150 2.0350 -0.8480 N.am 1 UNK -0.2950 11 H 0.5292 -1.3914 0.0350 H 1 UNK 0.0734 12 H1 -0.9560 -1.1854 -1.9674 H 1 UNK 0.0301 13 H2 -1.7652 -1.8298 -0.5334 H 1 UNK 0.0301 14 H3 -3.2208 -0.2546 -1.6120 H 1 UNK 0.0266 15 H4 -1.9495 0.9667 -1.5757 H 1 UNK 0.0266 16 H5 -3.3430 -0.2321 0.7896 H 1 UNK 0.0265 17 H6 -3.4916 1.4170 0.1838 H 1 UNK 0.0265 18 H7 -2.0222 1.2414 2.1594 H 1 UNK 0.0266 19 H8 -1.2157 1.8778 0.7274 H 1 UNK 0.0266 20 H9 0.2394 0.3042 1.8176 H 1 UNK 0.0301 21 H10 -1.0386 -0.9168 1.7767 H 1 UNK 0.0301 22 H11 1.8086 2.3153 -1.6998 H 1 UNK 0.1482 23 H12 3.0221 2.4895 -0.5145 H 1 UNK 0.1482 @BOND 1 3 2 1 2 3 4 1 3 2 1 1 4 10 8 am 5 7 8 1 6 7 1 1 7 8 9 2 8 1 6 1 9 4 5 1 10 5 6 1 11 1 11 1 12 2 12 1 13 2 13 1 14 3 14 1 15 3 15 1 16 4 16 1 17 4 17 1 18 5 18 1 19 5 19 1 20 6 20 1 21 6 21 1 22 10 22 1 23 10 23 1 @MOLECULE FDBF02301 20 20 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.8160 -1.6810 0.0370 C.1 1 UNK -0.1022 2 C1 1.5800 -2.6000 0.1540 C.1 1 UNK -0.1189 3 C2 -0.1220 -0.5540 -0.1050 C.3 1 UNK 0.0204 4 C3 -1.3130 -0.9700 -0.9820 C.3 1 UNK -0.0393 5 C4 -2.3780 0.1250 -1.0730 C.3 1 UNK -0.0519 6 C5 -2.8380 0.5790 0.3080 C.3 1 UNK -0.0530 7 C6 -1.6630 1.0160 1.1770 C.3 1 UNK -0.0519 8 C7 -0.6000 -0.0790 1.2760 C.3 1 UNK -0.0393 9 H 2.2124 -3.3607 0.2508 H 1 UNK 0.1228 10 H1 0.3821 0.2610 -0.5809 H 1 UNK 0.0433 11 H2 -0.9560 -1.1854 -1.9674 H 1 UNK 0.0277 12 H3 -1.7652 -1.8298 -0.5334 H 1 UNK 0.0277 13 H4 -3.2208 -0.2546 -1.6120 H 1 UNK 0.0266 14 H5 -1.9495 0.9667 -1.5757 H 1 UNK 0.0266 15 H6 -3.3430 -0.2321 0.7896 H 1 UNK 0.0265 16 H7 -3.4916 1.4170 0.1838 H 1 UNK 0.0265 17 H8 -2.0222 1.2414 2.1594 H 1 UNK 0.0266 18 H9 -1.2157 1.8778 0.7274 H 1 UNK 0.0266 19 H10 0.2394 0.3042 1.8176 H 1 UNK 0.0277 20 H11 -1.0386 -0.9168 1.7767 H 1 UNK 0.0277 @BOND 1 5 4 1 2 5 6 1 3 4 3 1 4 3 1 1 5 3 8 1 6 1 2 3 7 6 7 1 8 7 8 1 9 2 9 1 10 3 10 1 11 4 11 1 12 4 12 1 13 5 13 1 14 5 14 1 15 6 15 1 16 6 16 1 17 7 17 1 18 7 18 1 19 8 19 1 20 8 20 1 @MOLECULE FDBF02302 20 19 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.8470 1.4270 0.9010 C.3 1 UNK 0.0193 2 C1 2.3590 -0.9780 0.7860 C.3 1 UNK 0.0083 3 S 1.1750 0.1350 -1.4330 S.3 1 UNK -0.0210 4 O 1.4630 -1.1320 -2.0810 O.3 1 UNK -0.2667 5 O1 1.2880 1.3670 -2.1930 O.3 1 UNK -0.2667 6 N 2.1040 0.2640 0.0140 N.3 1 UNK -0.1893 7 C2 3.1100 1.7910 1.6770 C.3 1 UNK -0.0414 8 C3 4.2440 2.1760 0.7400 C.3 1 UNK -0.0641 9 H 1.0679 1.1791 1.5912 H 1 UNK 0.0443 10 H1 1.5536 2.2635 0.3018 H 1 UNK 0.0443 11 H2 2.5386 -1.7877 0.1099 H 1 UNK 0.0408 12 H3 1.5066 -1.2023 1.3926 H 1 UNK 0.0408 13 H4 3.2157 -0.8393 1.4120 H 1 UNK 0.0408 14 H5 0.9406 -1.2049 -2.8950 H 1 UNK 0.2433 15 H6 0.7653 1.2940 -3.0068 H 1 UNK 0.2433 16 H7 2.8961 2.6169 2.3228 H 1 UNK 0.0275 17 H8 3.4159 0.9362 2.2432 H 1 UNK 0.0275 18 H9 3.9562 3.0307 0.1641 H 1 UNK 0.0230 19 H10 4.4570 1.3586 0.0832 H 1 UNK 0.0230 20 H11 5.1167 2.4096 1.3134 H 1 UNK 0.0230 @BOND 1 5 3 1 2 4 3 1 3 3 6 1 4 6 2 1 5 6 1 1 6 8 7 1 7 1 7 1 8 1 9 1 9 1 10 1 10 2 11 1 11 2 12 1 12 2 13 1 13 4 14 1 14 5 15 1 15 7 16 1 16 7 17 1 17 8 18 1 18 8 19 1 19 8 20 1 @MOLECULE FDBF02303 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.5530 -1.0420 1.1480 O.3 1 UNK -0.3641 2 C 2.7120 -0.8640 -0.2560 C.3 1 UNK 0.1367 3 C1 1.8780 -1.9700 0.2890 C.3 1 UNK 0.0815 4 O1 1.3090 0.3280 -1.7250 O.2 1 UNK -0.2982 5 C2 2.0430 0.3770 -0.7470 C.2 1 UNK 0.1511 6 H 3.5018 -0.8381 -0.9774 H 1 UNK 0.0696 7 H1 2.2139 -2.9836 0.2197 H 1 UNK 0.0590 8 H2 0.8688 -2.3025 0.1627 H 1 UNK 0.0590 9 H3 2.1992 1.2747 -0.2625 H 1 UNK 0.1055 @BOND 1 4 5 2 2 5 2 1 3 2 3 1 4 2 1 1 5 3 1 1 6 2 6 1 7 3 7 1 8 3 8 1 9 5 9 1 @MOLECULE FDBF02304 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.5530 -1.0420 1.1480 O.3 1 UNK -0.3620 2 C 2.7120 -0.8640 -0.2560 C.3 1 UNK 0.0835 3 C1 1.8780 -1.9700 0.2890 C.3 1 UNK 0.1573 4 O1 -0.1450 -1.2880 1.2470 O.2 1 UNK -0.2731 5 C2 0.4160 -1.8440 0.3100 C.2 1 UNK 0.2417 6 N -0.2210 -2.3900 -0.7790 N.am 1 UNK -0.3271 7 H 2.2498 -0.0343 -0.7488 H 1 UNK 0.0591 8 H1 3.5427 -0.7943 -0.9268 H 1 UNK 0.0591 9 H2 1.8530 -3.0250 0.1122 H 1 UNK 0.0716 10 H3 0.3042 -2.8206 -1.4917 H 1 UNK 0.1450 11 H4 -1.2024 -2.3504 -0.8462 H 1 UNK 0.1450 @BOND 1 6 5 am 2 2 3 1 3 2 1 1 4 3 5 1 5 3 1 1 6 5 4 2 7 2 7 1 8 2 8 1 9 3 9 1 10 6 10 1 11 6 11 1 @MOLECULE FDBF02305 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.5530 -1.0420 1.1480 O.3 1 UNK -0.3638 2 C 2.7120 -0.8640 -0.2560 C.3 1 UNK 0.1394 3 C1 1.8780 -1.9700 0.2890 C.3 1 UNK 0.0817 4 O1 1.3090 0.3280 -1.7250 O.2 1 UNK -0.2949 5 C2 2.0430 0.3770 -0.7470 C.2 1 UNK 0.1610 6 C3 2.3700 1.6390 0.0260 C.3 1 UNK -0.0034 7 H 3.5018 -0.8381 -0.9774 H 1 UNK 0.0699 8 H1 2.2139 -2.9836 0.2197 H 1 UNK 0.0590 9 H2 0.8688 -2.3025 0.1627 H 1 UNK 0.0590 10 H3 1.8438 2.4662 -0.4026 H 1 UNK 0.0307 11 H4 3.4230 1.8232 -0.0208 H 1 UNK 0.0307 12 H5 2.0740 1.5185 1.0472 H 1 UNK 0.0307 @BOND 1 4 5 2 2 5 2 1 3 5 6 1 4 2 3 1 5 2 1 1 6 3 1 1 7 2 7 1 8 3 8 1 9 3 9 1 10 6 10 1 11 6 11 1 12 6 12 1 @MOLECULE FDBF02306 16 15 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.0170 2.2080 0.5850 C.2 1 UNK -0.1023 2 C1 -1.1920 2.1810 -0.0610 C.2 1 UNK -0.0874 3 C2 -2.4720 1.6990 0.5550 C.3 1 UNK -0.0168 4 C3 -3.0910 0.5950 -0.2520 C.2 1 UNK -0.0845 5 C4 -3.3930 -0.6130 0.2460 C.2 1 UNK -0.0907 6 C5 -4.0130 -1.7100 -0.5540 C.3 1 UNK -0.0468 7 H 0.8287 2.5519 0.1037 H 1 UNK 0.0532 8 H1 0.0415 1.8849 1.5634 H 1 UNK 0.0532 9 H2 -1.2170 2.5109 -1.0385 H 1 UNK 0.0569 10 H3 -2.2682 1.3365 1.5409 H 1 UNK 0.0350 11 H4 -3.1593 2.5186 0.5843 H 1 UNK 0.0350 12 H5 -3.2959 0.7760 -1.2471 H 1 UNK 0.0572 13 H6 -3.1846 -0.7947 1.2403 H 1 UNK 0.0566 14 H7 -4.1684 -1.3751 -1.5583 H 1 UNK 0.0272 15 H8 -4.9522 -1.9815 -0.1192 H 1 UNK 0.0272 16 H9 -3.3628 -2.5598 -0.5580 H 1 UNK 0.0272 @BOND 1 6 5 1 2 4 5 2 3 4 3 1 4 2 3 1 5 2 1 2 6 1 7 1 7 1 8 1 8 2 9 1 9 3 10 1 10 3 11 1 11 4 12 1 12 5 13 1 13 6 14 1 14 6 15 1 15 6 16 1 @MOLECULE FDBF02307 14 13 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.3090 0.3280 -1.7250 O.2 1 UNK -0.3010 2 C 2.0430 0.3770 -0.7470 C.2 1 UNK 0.1206 3 C1 2.3700 1.6390 0.0260 C.3 1 UNK 0.0062 4 C2 1.2650 2.6930 -0.0320 C.3 1 UNK -0.0286 5 C3 -0.0170 2.2080 0.5850 C.2 1 UNK -0.0907 6 C4 -1.1920 2.1810 -0.0610 C.2 1 UNK -0.1026 7 H 2.4705 -0.5054 -0.4251 H 1 UNK 0.1026 8 H1 3.2642 2.0631 -0.3807 H 1 UNK 0.0342 9 H2 2.4840 1.3587 1.0523 H 1 UNK 0.0342 10 H3 1.0813 2.9433 -1.0560 H 1 UNK 0.0311 11 H4 1.5950 3.5451 0.5247 H 1 UNK 0.0311 12 H5 0.0084 1.8767 1.5620 H 1 UNK 0.0566 13 H6 -1.2508 2.5055 -1.0389 H 1 UNK 0.0532 14 H7 -2.0374 1.8357 0.4198 H 1 UNK 0.0532 @BOND 1 1 2 2 2 2 3 1 3 6 5 2 4 4 3 1 5 4 5 1 6 2 7 1 7 3 8 1 8 3 9 1 9 4 10 1 10 4 11 1 11 5 12 1 12 6 13 1 13 6 14 1 @MOLECULE FDBF02308 19 18 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.2650 2.6930 -0.0320 C.3 1 UNK -0.0468 2 C1 -0.0170 2.2080 0.5850 C.2 1 UNK -0.0907 3 C2 -1.1920 2.1810 -0.0610 C.2 1 UNK -0.0845 4 C3 -2.4720 1.6990 0.5550 C.3 1 UNK -0.0166 5 C4 -3.0910 0.5950 -0.2520 C.2 1 UNK -0.0845 6 C5 -3.3930 -0.6130 0.2460 C.2 1 UNK -0.0907 7 C6 -4.0130 -1.7100 -0.5540 C.3 1 UNK -0.0468 8 H 2.0570 2.6148 0.6832 H 1 UNK 0.0272 9 H1 1.1532 3.7145 -0.3301 H 1 UNK 0.0272 10 H2 1.4973 2.0949 -0.8883 H 1 UNK 0.0272 11 H3 0.0084 1.8767 1.5620 H 1 UNK 0.0566 12 H4 -1.2170 2.5109 -1.0385 H 1 UNK 0.0572 13 H5 -2.2682 1.3365 1.5409 H 1 UNK 0.0350 14 H6 -3.1593 2.5186 0.5843 H 1 UNK 0.0350 15 H7 -3.2959 0.7760 -1.2471 H 1 UNK 0.0572 16 H8 -3.1846 -0.7947 1.2403 H 1 UNK 0.0566 17 H9 -4.1684 -1.3751 -1.5583 H 1 UNK 0.0272 18 H10 -4.9522 -1.9815 -0.1192 H 1 UNK 0.0272 19 H11 -3.3628 -2.5598 -0.5580 H 1 UNK 0.0272 @BOND 1 7 6 1 2 5 6 2 3 5 4 1 4 3 4 1 5 3 2 2 6 1 2 1 7 1 8 1 8 1 9 1 9 1 10 1 10 2 11 1 11 3 12 1 12 4 13 1 13 4 14 1 14 5 15 1 15 6 16 1 16 7 17 1 17 7 18 1 18 7 19 1 @MOLECULE FDBF02309 15 15 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.5530 -1.0420 1.1480 O.3 1 UNK -0.3638 2 C 2.7120 -0.8640 -0.2560 C.3 1 UNK 0.1396 3 C1 1.8780 -1.9700 0.2890 C.3 1 UNK 0.0818 4 O1 1.3090 0.3280 -1.7250 O.2 1 UNK -0.2946 5 C2 2.0430 0.3770 -0.7470 C.2 1 UNK 0.1638 6 C3 2.3700 1.6390 0.0260 C.3 1 UNK 0.0057 7 C4 1.2650 2.6930 -0.0320 C.3 1 UNK -0.0585 8 H 3.5018 -0.8381 -0.9774 H 1 UNK 0.0699 9 H1 2.2139 -2.9836 0.2197 H 1 UNK 0.0590 10 H2 0.8688 -2.3025 0.1627 H 1 UNK 0.0590 11 H3 3.2642 2.0631 -0.3807 H 1 UNK 0.0340 12 H4 2.4840 1.3587 1.0523 H 1 UNK 0.0340 13 H5 1.1191 3.0013 -1.0462 H 1 UNK 0.0234 14 H6 1.5467 3.5381 0.5607 H 1 UNK 0.0234 15 H7 0.3555 2.2775 0.3488 H 1 UNK 0.0234 @BOND 1 4 5 2 2 5 2 1 3 5 6 1 4 2 3 1 5 2 1 1 6 7 6 1 7 3 1 1 8 2 8 1 9 3 9 1 10 3 10 1 11 6 11 1 12 6 12 1 13 7 13 1 14 7 14 1 15 7 15 1 @MOLECULE FDBF02310 17 16 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.3090 0.3280 -1.7250 O.2 1 UNK -0.3010 2 C 2.0430 0.3770 -0.7470 C.2 1 UNK 0.1206 3 C1 2.3700 1.6390 0.0260 C.3 1 UNK 0.0062 4 C2 1.2650 2.6930 -0.0320 C.3 1 UNK -0.0284 5 C3 -0.0170 2.2080 0.5850 C.2 1 UNK -0.0878 6 C4 -1.1920 2.1810 -0.0610 C.2 1 UNK -0.0910 7 C5 -2.4720 1.6990 0.5550 C.3 1 UNK -0.0468 8 H 2.4705 -0.5054 -0.4251 H 1 UNK 0.1026 9 H1 3.2642 2.0631 -0.3807 H 1 UNK 0.0342 10 H2 2.4840 1.3587 1.0523 H 1 UNK 0.0342 11 H3 1.0813 2.9433 -1.0560 H 1 UNK 0.0311 12 H4 1.5950 3.5451 0.5247 H 1 UNK 0.0311 13 H5 0.0084 1.8767 1.5620 H 1 UNK 0.0569 14 H6 -1.2170 2.5109 -1.0385 H 1 UNK 0.0566 15 H7 -2.2890 1.3919 1.5635 H 1 UNK 0.0272 16 H8 -2.8486 0.8703 -0.0074 H 1 UNK 0.0272 17 H9 -3.1914 2.4910 0.5483 H 1 UNK 0.0272 @BOND 1 1 2 2 2 2 3 1 3 6 7 1 4 6 5 2 5 4 3 1 6 4 5 1 7 2 8 1 8 3 9 1 9 3 10 1 10 4 11 1 11 4 12 1 12 5 13 1 13 6 14 1 14 7 15 1 15 7 16 1 16 7 17 1 @MOLECULE FDBF02311 22 21 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.3700 1.6390 0.0260 C.3 1 UNK -0.0618 2 C1 1.2650 2.6930 -0.0320 C.3 1 UNK -0.0376 3 C2 -0.0170 2.2080 0.5850 C.2 1 UNK -0.0879 4 C3 -1.1920 2.1810 -0.0610 C.2 1 UNK -0.0842 5 C4 -2.4720 1.6990 0.5550 C.3 1 UNK -0.0166 6 C5 -3.0910 0.5950 -0.2520 C.2 1 UNK -0.0845 7 C6 -3.3930 -0.6130 0.2460 C.2 1 UNK -0.0907 8 C7 -4.0130 -1.7100 -0.5540 C.3 1 UNK -0.0468 9 H 3.2591 2.0293 -0.4235 H 1 UNK 0.0233 10 H1 2.0566 0.7642 -0.5044 H 1 UNK 0.0233 11 H2 2.5680 1.3856 1.0465 H 1 UNK 0.0233 12 H3 1.0813 2.9433 -1.0560 H 1 UNK 0.0305 13 H4 1.5950 3.5451 0.5247 H 1 UNK 0.0305 14 H5 0.0084 1.8767 1.5620 H 1 UNK 0.0569 15 H6 -1.2170 2.5109 -1.0385 H 1 UNK 0.0572 16 H7 -2.2682 1.3365 1.5409 H 1 UNK 0.0350 17 H8 -3.1593 2.5186 0.5843 H 1 UNK 0.0350 18 H9 -3.2959 0.7760 -1.2471 H 1 UNK 0.0572 19 H10 -3.1846 -0.7947 1.2403 H 1 UNK 0.0566 20 H11 -4.1684 -1.3751 -1.5583 H 1 UNK 0.0272 21 H12 -4.9522 -1.9815 -0.1192 H 1 UNK 0.0272 22 H13 -3.3628 -2.5598 -0.5580 H 1 UNK 0.0272 @BOND 1 8 7 1 2 6 7 2 3 6 5 1 4 4 5 1 5 4 3 2 6 2 1 1 7 2 3 1 8 1 9 1 9 1 10 1 10 1 11 1 11 2 12 1 12 2 13 1 13 3 14 1 14 4 15 1 15 5 16 1 16 5 17 1 17 6 18 1 18 7 19 1 19 8 20 1 20 8 21 1 21 8 22 1 @MOLECULE FDBF02312 21 21 0 0 0 SMALL GASTEIGER @ATOM 1 N 6.0220 0.1980 -0.9220 N.pl3 1 UNK -0.3580 2 C 2.0590 -0.0600 0.3480 C.ar 1 UNK 0.0368 3 C1 3.0580 -0.5240 1.1800 C.ar 1 UNK -0.0479 4 C2 4.3840 -0.4370 0.7550 C.ar 1 UNK -0.0403 5 C3 4.6820 0.1120 -0.4920 C.ar 1 UNK 0.0246 6 C4 3.6550 0.5740 -1.3140 C.ar 1 UNK -0.0403 7 C5 2.3290 0.4870 -0.8900 C.ar 1 UNK -0.0479 8 O 0.3230 -1.0400 1.5850 O.2 1 UNK -0.2702 9 C6 0.6480 -0.1530 0.8000 C.2 1 UNK 0.2438 10 N1 -0.2410 0.7860 0.2730 N.am 1 UNK -0.3144 11 C7 -1.6610 0.8040 0.6090 C.3 1 UNK 0.0004 12 H 6.2326 0.5855 -1.8022 H 1 UNK 0.1423 13 H1 6.7471 -0.1294 -0.3421 H 1 UNK 0.1423 14 H2 2.8278 -0.9285 2.1011 H 1 UNK 0.0626 15 H3 5.1443 -0.7789 1.3633 H 1 UNK 0.0636 16 H4 3.8760 0.9805 -2.2365 H 1 UNK 0.0636 17 H5 1.5625 0.8261 -1.4921 H 1 UNK 0.0626 18 H6 0.1046 1.4642 -0.3513 H 1 UNK 0.1487 19 H7 -1.8757 0.0098 1.2932 H 1 UNK 0.0426 20 H8 -2.2399 0.6740 -0.2814 H 1 UNK 0.0426 21 H9 -1.9086 1.7414 1.0616 H 1 UNK 0.0426 @BOND 1 6 7 ar 2 6 5 ar 3 1 5 1 4 7 2 ar 5 5 4 ar 6 10 11 1 7 10 9 am 8 2 9 1 9 2 3 ar 10 4 3 ar 11 9 8 2 12 1 12 1 13 1 13 1 14 3 14 1 15 4 15 1 16 6 16 1 17 7 17 1 18 10 18 1 19 11 19 1 20 11 20 1 21 11 21 1 @MOLECULE FDBF02313 24 24 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.4450 -0.0640 -0.3700 C.3 1 UNK -0.0495 2 N 6.0220 0.1980 -0.9220 N.pl3 1 UNK -0.3580 3 C1 2.0590 -0.0600 0.3480 C.ar 1 UNK 0.0368 4 C2 3.0580 -0.5240 1.1800 C.ar 1 UNK -0.0479 5 C3 4.3840 -0.4370 0.7550 C.ar 1 UNK -0.0403 6 C4 4.6820 0.1120 -0.4920 C.ar 1 UNK 0.0246 7 C5 3.6550 0.5740 -1.3140 C.ar 1 UNK -0.0403 8 C6 2.3290 0.4870 -0.8900 C.ar 1 UNK -0.0479 9 O 0.3230 -1.0400 1.5850 O.2 1 UNK -0.2702 10 C7 0.6480 -0.1530 0.8000 C.2 1 UNK 0.2441 11 N1 -0.2410 0.7860 0.2730 N.am 1 UNK -0.3116 12 C8 -1.6610 0.8040 0.6090 C.3 1 UNK 0.0091 13 H -3.4835 -0.0425 -0.1131 H 1 UNK 0.0245 14 H1 -2.0861 -1.0708 -0.3204 H 1 UNK 0.0245 15 H2 -2.3153 0.3124 -1.3632 H 1 UNK 0.0245 16 H3 6.2326 0.5855 -1.8022 H 1 UNK 0.1423 17 H4 6.7471 -0.1294 -0.3421 H 1 UNK 0.1423 18 H5 2.8278 -0.9285 2.1011 H 1 UNK 0.0626 19 H6 5.1443 -0.7789 1.3633 H 1 UNK 0.0636 20 H7 3.8760 0.9805 -2.2365 H 1 UNK 0.0636 21 H8 1.5625 0.8261 -1.4921 H 1 UNK 0.0626 22 H9 0.1046 1.4642 -0.3513 H 1 UNK 0.1490 23 H10 -1.7942 0.4263 1.6012 H 1 UNK 0.0459 24 H11 -2.0211 1.8098 0.5496 H 1 UNK 0.0459 @BOND 1 7 8 ar 2 7 6 ar 3 2 6 1 4 8 3 ar 5 6 5 ar 6 1 12 1 7 11 12 1 8 11 10 am 9 3 10 1 10 3 4 ar 11 5 4 ar 12 10 9 2 13 1 13 1 14 1 14 1 15 1 15 1 16 2 16 1 17 2 17 1 18 4 18 1 19 5 19 1 20 7 20 1 21 8 21 1 22 11 22 1 23 12 23 1 24 12 24 1 @MOLECULE FDBF02314 22 22 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.7280 -0.5520 0.1200 C.ar 1 UNK -0.0060 2 C1 -2.1300 -1.4560 -0.8410 C.ar 1 UNK -0.0522 3 C2 -3.4160 -1.9920 -0.7680 C.ar 1 UNK -0.0500 4 C3 -4.2720 -1.6110 0.2660 C.ar 1 UNK -0.0554 5 C4 -3.8420 -0.6940 1.2250 C.ar 1 UNK -0.0197 6 C5 -2.5560 -0.1590 1.1520 C.ar 1 UNK 0.1200 7 O -2.1510 0.7330 2.0980 O.3 1 UNK -0.5065 8 C6 -3.8770 -2.9720 -1.7930 C.3 1 UNK -0.0397 9 C7 0.5830 -0.3900 1.2140 C.3 1 UNK -0.0611 10 C8 -0.3210 0.0240 0.0230 C.3 1 UNK -0.0271 11 H -1.4897 -1.7315 -1.6020 H 1 UNK 0.0624 12 H1 -5.2231 -2.0076 0.3212 H 1 UNK 0.0621 13 H2 -4.4757 -0.4112 1.9889 H 1 UNK 0.0654 14 H3 -1.2892 1.0987 2.0587 H 1 UNK 0.2921 15 H4 -3.0934 -3.1424 -2.5014 H 1 UNK 0.0278 16 H5 -4.7360 -2.5823 -2.2981 H 1 UNK 0.0278 17 H6 -4.1324 -3.8946 -1.3149 H 1 UNK 0.0278 18 H7 1.5542 0.0422 1.0917 H 1 UNK 0.0233 19 H8 0.6682 -1.4562 1.2433 H 1 UNK 0.0233 20 H9 0.1501 -0.0415 2.1284 H 1 UNK 0.0233 21 H10 -0.3897 1.0916 0.0012 H 1 UNK 0.0312 22 H11 0.1246 -0.3641 -0.8690 H 1 UNK 0.0312 @BOND 1 8 3 1 2 2 3 ar 3 2 1 ar 4 3 4 ar 5 10 1 1 6 10 9 1 7 1 6 ar 8 4 5 ar 9 6 5 ar 10 6 7 1 11 2 11 1 12 4 12 1 13 5 13 1 14 7 14 1 15 8 15 1 16 8 16 1 17 8 17 1 18 9 18 1 19 9 19 1 20 9 20 1 21 10 21 1 22 10 22 1 @MOLECULE FDBF02315 25 25 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.7280 -0.5520 0.1200 C.ar 1 UNK -0.0057 2 C1 -2.1300 -1.4560 -0.8410 C.ar 1 UNK -0.0522 3 C2 -3.4160 -1.9920 -0.7680 C.ar 1 UNK -0.0500 4 C3 -4.2720 -1.6110 0.2660 C.ar 1 UNK -0.0554 5 C4 -3.8420 -0.6940 1.2250 C.ar 1 UNK -0.0197 6 C5 -2.5560 -0.1590 1.1520 C.ar 1 UNK 0.1200 7 O -2.1510 0.7330 2.0980 O.3 1 UNK -0.5065 8 C6 -3.8770 -2.9720 -1.7930 C.3 1 UNK -0.0397 9 C7 0.5830 -0.3900 1.2140 C.3 1 UNK -0.0518 10 C8 -0.3210 0.0240 0.0230 C.3 1 UNK -0.0245 11 C9 2.0560 -0.0340 0.9850 C.3 1 UNK -0.0650 12 H -1.4897 -1.7315 -1.6020 H 1 UNK 0.0624 13 H1 -5.2231 -2.0076 0.3212 H 1 UNK 0.0621 14 H2 -4.4757 -0.4112 1.9889 H 1 UNK 0.0654 15 H3 -1.2892 1.0987 2.0587 H 1 UNK 0.2921 16 H4 -3.0934 -3.1424 -2.5014 H 1 UNK 0.0278 17 H5 -4.7360 -2.5823 -2.2981 H 1 UNK 0.0278 18 H6 -4.1324 -3.8946 -1.3149 H 1 UNK 0.0278 19 H7 0.5034 -1.4479 1.3535 H 1 UNK 0.0266 20 H8 0.2494 0.1471 2.0772 H 1 UNK 0.0266 21 H9 -0.3897 1.0916 0.0012 H 1 UNK 0.0314 22 H10 0.1246 -0.3641 -0.8690 H 1 UNK 0.0314 23 H11 2.4200 -0.5573 0.1256 H 1 UNK 0.0230 24 H12 2.6288 -0.3163 1.8436 H 1 UNK 0.0230 25 H13 2.1476 1.0201 0.8259 H 1 UNK 0.0230 @BOND 1 8 3 1 2 2 3 ar 3 2 1 ar 4 3 4 ar 5 10 1 1 6 10 9 1 7 1 6 ar 8 4 5 ar 9 11 9 1 10 6 5 ar 11 6 7 1 12 2 12 1 13 4 13 1 14 5 14 1 15 7 15 1 16 8 16 1 17 8 17 1 18 8 18 1 19 9 19 1 20 9 20 1 21 10 21 1 22 10 22 1 23 11 23 1 24 11 24 1 25 11 25 1 @MOLECULE FDBF02317 13 12 0 0 0 SMALL GASTEIGER @ATOM 1 N -2.0360 -0.0370 0.6200 N.4 1 UNK 0.2337 2 C -2.7940 0.7070 1.6230 C.3 1 UNK -0.0440 3 C1 -4.0460 -0.5180 -0.6240 C.1 1 UNK -0.0563 4 C2 -5.1540 -0.9770 -0.5810 C.1 1 UNK -0.1140 5 C3 -2.6930 0.0430 -0.6840 C.3 1 UNK 0.0286 6 H -1.0981 0.3574 0.5478 H 1 UNK 0.2020 7 H1 -1.9859 -1.0154 0.9040 H 1 UNK 0.2020 8 H2 -2.8528 1.7358 1.3349 H 1 UNK 0.0777 9 H3 -2.3034 0.6295 2.5707 H 1 UNK 0.0777 10 H4 -3.7810 0.3006 1.6980 H 1 UNK 0.0777 11 H5 -6.0717 -1.3572 -0.5454 H 1 UNK 0.1230 12 H6 -2.7520 1.0684 -0.9841 H 1 UNK 0.0959 13 H7 -2.1203 -0.5211 -1.3902 H 1 UNK 0.0959 @BOND 1 5 3 1 2 5 1 1 3 3 4 3 4 1 2 1 5 1 6 1 6 1 7 1 7 2 8 1 8 2 9 1 9 2 10 1 10 4 11 1 11 5 12 1 12 5 13 1 @MOLECULE FDBF02318 19 18 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.6660 0.4760 0.5320 C.3 1 UNK -0.0341 2 C1 -0.7290 1.9520 0.1380 C.3 1 UNK -0.0244 3 N -2.0360 -0.0370 0.6200 N.4 1 UNK 0.2417 4 C2 -2.7940 0.7070 1.6230 C.3 1 UNK -0.0422 5 C3 -4.0460 -0.5180 -0.6240 C.1 1 UNK -0.0562 6 C4 -5.1540 -0.9770 -0.5810 C.1 1 UNK -0.1140 7 C5 -2.6930 0.0430 -0.6840 C.3 1 UNK 0.0304 8 H -0.1806 0.3753 1.4802 H 1 UNK 0.0812 9 H1 -0.1122 -0.0766 -0.1980 H 1 UNK 0.0812 10 H2 -1.2845 2.4943 0.8743 H 1 UNK 0.0281 11 H3 -1.2099 2.0471 -0.8131 H 1 UNK 0.0281 12 H4 0.2633 2.3476 0.0771 H 1 UNK 0.0281 13 H5 -2.0003 -1.0160 0.9040 H 1 UNK 0.2040 14 H6 -2.8421 1.7381 1.3413 H 1 UNK 0.0778 15 H7 -2.3102 0.6191 2.5733 H 1 UNK 0.0778 16 H8 -3.7849 0.3087 1.6890 H 1 UNK 0.0778 17 H9 -6.0717 -1.3572 -0.5454 H 1 UNK 0.1230 18 H10 -2.7520 1.0684 -0.9841 H 1 UNK 0.0959 19 H11 -2.1203 -0.5211 -1.3902 H 1 UNK 0.0959 @BOND 1 7 5 1 2 7 3 1 3 5 6 3 4 2 1 1 5 1 3 1 6 3 4 1 7 1 8 1 8 1 9 1 9 2 10 1 10 2 11 1 11 2 12 1 12 3 13 1 13 4 14 1 14 4 15 1 15 4 16 1 16 6 17 1 17 7 18 1 18 7 19 1 @MOLECULE FDBF02319 30 30 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.6660 0.4760 0.5320 C.3 1 UNK -0.0202 2 C1 -0.7290 1.9520 0.1380 C.3 1 UNK -0.0213 3 N -2.0360 -0.0370 0.6200 N.4 1 UNK 0.2331 4 C2 -2.7940 0.7070 1.6230 C.3 1 UNK -0.0431 5 C3 1.6310 -0.2880 -0.2740 C.ar 1 UNK -0.0421 6 C4 2.3520 0.6920 -0.9380 C.ar 1 UNK -0.0584 7 C5 3.7330 0.7680 -0.7540 C.ar 1 UNK -0.0615 8 C6 4.3740 -0.1370 0.0920 C.ar 1 UNK -0.0617 9 C7 3.6360 -1.1180 0.7530 C.ar 1 UNK -0.0615 10 C8 2.2550 -1.1940 0.5690 C.ar 1 UNK -0.0584 11 C9 0.1370 -0.3690 -0.4730 C.3 1 UNK 0.0153 12 C10 -2.6930 0.0430 -0.6840 C.3 1 UNK -0.0431 13 H -0.1631 0.4026 1.4736 H 1 UNK 0.0851 14 H1 -1.2291 2.0489 -0.8029 H 1 UNK 0.0284 15 H2 0.2640 2.3420 0.0560 H 1 UNK 0.0284 16 H3 -1.2660 2.4980 0.8853 H 1 UNK 0.0284 17 H4 -2.0003 -1.0160 0.9040 H 1 UNK 0.2030 18 H5 -2.8421 1.7381 1.3413 H 1 UNK 0.0777 19 H6 -2.3102 0.6191 2.5733 H 1 UNK 0.0777 20 H7 -3.7849 0.3087 1.6890 H 1 UNK 0.0777 21 H8 1.8721 1.3590 -1.5624 H 1 UNK 0.0620 22 H9 4.2799 1.4934 -1.2436 H 1 UNK 0.0618 23 H10 5.3953 -0.0804 0.2288 H 1 UNK 0.0618 24 H11 4.1110 -1.7877 1.3782 H 1 UNK 0.0618 25 H12 1.7036 -1.9178 1.0559 H 1 UNK 0.0620 26 H13 -0.1628 -1.3911 -0.3710 H 1 UNK 0.0368 27 H14 -0.0710 0.0212 -1.4473 H 1 UNK 0.0368 28 H15 -2.7392 1.0648 -0.9980 H 1 UNK 0.0777 29 H16 -3.6845 -0.3522 -0.6087 H 1 UNK 0.0777 30 H17 -2.1360 -0.5251 -1.3995 H 1 UNK 0.0777 @BOND 1 6 7 ar 2 6 5 ar 3 7 8 ar 4 12 3 1 5 11 5 1 6 11 1 1 7 5 10 ar 8 8 9 ar 9 2 1 1 10 1 3 1 11 10 9 ar 12 3 4 1 13 1 13 1 14 2 14 1 15 2 15 1 16 2 16 1 17 3 17 1 18 4 18 1 19 4 19 1 20 4 20 1 21 6 21 1 22 7 22 1 23 8 23 1 24 9 24 1 25 10 25 1 26 11 26 1 27 11 27 1 28 12 28 1 29 12 29 1 30 12 30 1 @MOLECULE FDBF02320 22 21 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.6660 0.4760 0.5320 C.3 1 UNK -0.0260 2 C1 -0.7290 1.9520 0.1380 C.3 1 UNK -0.0218 3 N -2.0360 -0.0370 0.6200 N.4 1 UNK 0.2437 4 C2 -2.7940 0.7070 1.6230 C.3 1 UNK -0.0419 5 C3 0.1370 -0.3690 -0.4730 C.3 1 UNK -0.0218 6 C4 -4.0460 -0.5180 -0.6240 C.1 1 UNK -0.0562 7 C5 -5.1540 -0.9770 -0.5810 C.1 1 UNK -0.1140 8 C6 -2.6930 0.0430 -0.6840 C.3 1 UNK 0.0307 9 H -0.1631 0.4026 1.4736 H 1 UNK 0.0846 10 H1 -1.2291 2.0489 -0.8029 H 1 UNK 0.0284 11 H2 0.2640 2.3420 0.0560 H 1 UNK 0.0284 12 H3 -1.2660 2.4980 0.8853 H 1 UNK 0.0284 13 H4 -2.0003 -1.0160 0.9040 H 1 UNK 0.2043 14 H5 -2.8421 1.7381 1.3413 H 1 UNK 0.0778 15 H6 -2.3102 0.6191 2.5733 H 1 UNK 0.0778 16 H7 -3.7849 0.3087 1.6890 H 1 UNK 0.0778 17 H8 -0.3332 -0.3235 -1.4331 H 1 UNK 0.0284 18 H9 0.1690 -1.3851 -0.1393 H 1 UNK 0.0284 19 H10 1.1334 0.0142 -0.5453 H 1 UNK 0.0284 20 H11 -6.0717 -1.3572 -0.5454 H 1 UNK 0.1230 21 H12 -2.7520 1.0684 -0.9841 H 1 UNK 0.0959 22 H13 -2.1203 -0.5211 -1.3902 H 1 UNK 0.0959 @BOND 1 8 6 1 2 8 3 1 3 6 7 3 4 5 1 1 5 2 1 1 6 1 3 1 7 3 4 1 8 1 9 1 9 2 10 1 10 2 11 1 11 2 12 1 12 3 13 1 13 4 14 1 14 4 15 1 15 4 16 1 16 5 17 1 17 5 18 1 18 5 19 1 19 7 20 1 20 8 21 1 21 8 22 1 @MOLECULE FDBF02321 23 22 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.1690 0.2340 0.1120 C.3 1 UNK 0.0508 2 C1 3.1320 1.2610 1.2420 C.3 1 UNK -0.0525 3 C2 2.6860 -1.1290 0.5990 C.3 1 UNK -0.0525 4 O 5.4500 -0.2830 0.5470 O.3 1 UNK -0.4617 5 C3 4.5840 0.0900 -0.4410 C.2 1 UNK 0.3099 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 0.0975 8 C5 7.4660 -1.3460 1.3230 C.3 1 UNK -0.0280 9 C6 6.1160 -2.3050 -0.5780 C.3 1 UNK -0.0280 10 H 2.5178 0.5841 -0.6615 H 1 UNK 0.0408 11 H1 3.7747 0.9414 2.0356 H 1 UNK 0.0237 12 H2 2.1309 1.3521 1.6085 H 1 UNK 0.0237 13 H3 3.4645 2.2089 0.8735 H 1 UNK 0.0237 14 H4 3.3353 -1.4819 1.3728 H 1 UNK 0.0237 15 H5 2.6930 -1.8220 -0.2162 H 1 UNK 0.0237 16 H6 1.6909 -1.0389 0.9819 H 1 UNK 0.0237 17 H7 7.1722 -0.4766 -0.5798 H 1 UNK 0.0728 18 H8 6.9044 -1.9084 2.0394 H 1 UNK 0.0265 19 H9 7.7956 -0.4303 1.7676 H 1 UNK 0.0265 20 H10 8.3153 -1.9159 1.0086 H 1 UNK 0.0265 21 H11 5.5276 -2.8870 0.1001 H 1 UNK 0.0265 22 H12 6.9643 -2.8753 -0.8942 H 1 UNK 0.0265 23 H13 5.5241 -2.0439 -1.4303 H 1 UNK 0.0265 @BOND 1 6 5 2 2 9 7 1 3 5 1 1 4 5 4 1 5 1 3 1 6 1 2 1 7 7 4 1 8 7 8 1 9 1 10 1 10 2 11 1 11 2 12 1 12 2 13 1 13 3 14 1 14 3 15 1 15 3 16 1 16 7 17 1 17 8 18 1 18 8 19 1 19 8 20 1 20 9 21 1 21 9 22 1 22 9 23 1 @MOLECULE FDBF02322 14 14 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 0.1502 3 Cl -7.1680 -2.9100 -0.1780 Cl 1 UNK -0.0835 4 C1 -6.0000 -1.6550 -0.0310 C.ar 1 UNK 0.0410 5 C2 -5.3130 -1.4780 1.1700 C.ar 1 UNK -0.0427 6 C3 -4.3670 -0.4600 1.2890 C.ar 1 UNK -0.0502 7 C4 -4.1350 0.3520 0.2040 C.ar 1 UNK 0.0143 8 C5 -4.7950 0.2050 -0.9940 C.ar 1 UNK -0.0502 9 C6 -5.7410 -0.8130 -1.1130 C.ar 1 UNK -0.0427 10 H -2.1286 1.2817 0.0977 H 1 UNK 0.1081 11 H1 -5.5047 -2.1003 1.9706 H 1 UNK 0.0632 12 H2 -3.8523 -0.3193 2.1724 H 1 UNK 0.0625 13 H3 -4.5946 0.8341 -1.7872 H 1 UNK 0.0625 14 H4 -6.2495 -0.9435 -2.0015 H 1 UNK 0.0632 @BOND 1 9 8 ar 2 9 4 ar 3 8 7 ar 4 3 4 1 5 4 5 ar 6 7 2 1 7 7 6 ar 8 2 1 2 9 5 6 ar 10 2 10 1 11 5 11 1 12 6 12 1 13 8 13 1 14 9 14 1 @MOLECULE FDBF02323 22 22 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.9910 0.8560 -0.6140 C.ar 1 UNK 0.1209 2 C1 0.0710 -0.1950 -0.7470 C.ar 1 UNK -0.0199 3 C2 -1.2750 -0.0030 -0.4370 C.ar 1 UNK -0.0583 4 C3 -1.7170 1.2430 0.0090 C.ar 1 UNK -0.0615 5 C4 -0.8130 2.2960 0.1450 C.ar 1 UNK -0.0583 6 C5 0.5330 2.1040 -0.1650 C.ar 1 UNK -0.0199 7 C6 3.1690 0.2340 0.1120 C.3 1 UNK 0.0946 8 C7 3.1320 1.2610 1.2420 C.3 1 UNK -0.0281 9 C8 2.6860 -1.1290 0.5990 C.3 1 UNK -0.0281 10 O 2.2890 0.6710 -0.9150 O.3 1 UNK -0.4894 11 H 0.3932 -1.1182 -1.0771 H 1 UNK 0.0654 12 H1 -1.9440 -0.7823 -0.5374 H 1 UNK 0.0619 13 H2 -2.7131 1.3853 0.2383 H 1 UNK 0.0618 14 H3 -1.1401 3.2175 0.4751 H 1 UNK 0.0619 15 H4 1.1980 2.8866 -0.0633 H 1 UNK 0.0654 16 H5 4.1752 0.1433 -0.2406 H 1 UNK 0.0727 17 H6 2.1292 1.3593 1.6020 H 1 UNK 0.0265 18 H7 3.4738 2.2066 0.8759 H 1 UNK 0.0265 19 H8 3.7671 0.9366 2.0397 H 1 UNK 0.0265 20 H9 1.6798 -1.0452 0.9532 H 1 UNK 0.0265 21 H10 3.3169 -1.4678 1.3940 H 1 UNK 0.0265 22 H11 2.7226 -1.8298 -0.2087 H 1 UNK 0.0265 @BOND 1 10 1 1 2 10 7 1 3 2 1 ar 4 2 3 ar 5 1 6 ar 6 3 4 ar 7 6 5 ar 8 4 5 ar 9 7 9 1 10 7 8 1 11 2 11 1 12 3 12 1 13 4 13 1 14 5 14 1 15 6 15 1 16 7 16 1 17 8 17 1 18 8 18 1 19 8 19 1 20 9 20 1 21 9 21 1 22 9 22 1 @MOLECULE FDBF02324 24 23 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.1690 0.2340 0.1120 C.3 1 UNK 0.1564 2 C1 3.1320 1.2610 1.2420 C.3 1 UNK -0.0258 3 C2 2.6860 -1.1290 0.5990 C.3 1 UNK -0.0258 4 O 5.4500 -0.2830 0.5470 O.3 1 UNK -0.4599 5 C3 4.5840 0.0900 -0.4410 C.2 1 UNK 0.3388 6 O1 4.8900 0.3150 -1.6060 O.2 1 UNK -0.2476 7 C4 6.5880 -1.0380 0.1190 C.3 1 UNK 0.0976 8 C5 7.4660 -1.3460 1.3230 C.3 1 UNK -0.0280 9 C6 6.1160 -2.3050 -0.5780 C.3 1 UNK -0.0280 10 O2 2.2890 0.6710 -0.9150 O.3 1 UNK -0.3779 11 H 3.4745 2.2064 0.8761 H 1 UNK 0.0263 12 H1 3.7665 0.9363 2.0400 H 1 UNK 0.0263 13 H2 2.1290 1.3598 1.6015 H 1 UNK 0.0263 14 H3 2.7212 -1.8295 -0.2091 H 1 UNK 0.0263 15 H4 1.6803 -1.0449 0.9545 H 1 UNK 0.0263 16 H5 3.3178 -1.4684 1.3931 H 1 UNK 0.0263 17 H6 7.1722 -0.4766 -0.5798 H 1 UNK 0.0728 18 H7 6.9044 -1.9084 2.0394 H 1 UNK 0.0265 19 H8 7.7956 -0.4303 1.7676 H 1 UNK 0.0265 20 H9 8.3153 -1.9159 1.0086 H 1 UNK 0.0265 21 H10 5.5276 -2.8870 0.1001 H 1 UNK 0.0265 22 H11 6.9643 -2.8753 -0.8942 H 1 UNK 0.0265 23 H12 5.5241 -2.0439 -1.4303 H 1 UNK 0.0265 24 H13 2.2986 0.0304 -1.6433 H 1 UNK 0.2109 @BOND 1 6 5 2 2 10 1 1 3 9 7 1 4 5 1 1 5 5 4 1 6 1 3 1 7 1 2 1 8 7 4 1 9 7 8 1 10 2 11 1 11 2 12 1 12 2 13 1 13 3 14 1 14 3 15 1 15 3 16 1 16 7 17 1 17 8 18 1 18 8 19 1 19 8 20 1 20 9 21 1 21 9 22 1 22 9 23 1 23 10 24 1 @MOLECULE FDBF02325 24 24 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.9910 0.8560 -0.6140 C.ar 1 UNK 0.1209 2 C1 0.0710 -0.1950 -0.7470 C.ar 1 UNK -0.0193 3 C2 -1.2750 -0.0030 -0.4370 C.ar 1 UNK -0.0481 4 C3 -1.7170 1.2430 0.0090 C.ar 1 UNK 0.0144 5 C4 -0.8130 2.2960 0.1450 C.ar 1 UNK -0.0481 6 C5 0.5330 2.1040 -0.1650 C.ar 1 UNK -0.0193 7 C6 3.1690 0.2340 0.1120 C.3 1 UNK 0.0946 8 C7 3.1320 1.2610 1.2420 C.3 1 UNK -0.0281 9 C8 2.6860 -1.1290 0.5990 C.3 1 UNK -0.0281 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 0.1502 12 O1 2.2890 0.6710 -0.9150 O.3 1 UNK -0.4894 13 H 0.3932 -1.1182 -1.0771 H 1 UNK 0.0654 14 H1 -1.9440 -0.7823 -0.5374 H 1 UNK 0.0626 15 H2 -1.1401 3.2175 0.4751 H 1 UNK 0.0626 16 H3 1.1980 2.8866 -0.0633 H 1 UNK 0.0654 17 H4 4.1752 0.1433 -0.2406 H 1 UNK 0.0727 18 H5 2.1292 1.3593 1.6020 H 1 UNK 0.0265 19 H6 3.4738 2.2066 0.8759 H 1 UNK 0.0265 20 H7 3.7671 0.9366 2.0397 H 1 UNK 0.0265 21 H8 1.6798 -1.0452 0.9532 H 1 UNK 0.0265 22 H9 3.3169 -1.4678 1.3940 H 1 UNK 0.0265 23 H10 2.7226 -1.8298 -0.2087 H 1 UNK 0.0265 24 H11 -3.7877 0.6609 0.2288 H 1 UNK 0.1081 @BOND 1 12 1 1 2 12 7 1 3 2 1 ar 4 2 3 ar 5 1 6 ar 6 3 4 ar 7 6 5 ar 8 4 5 ar 9 4 11 1 10 7 9 1 11 7 8 1 12 11 10 2 13 2 13 1 14 3 14 1 15 5 15 1 16 6 16 1 17 7 17 1 18 8 18 1 19 8 19 1 20 8 20 1 21 9 21 1 22 9 22 1 23 9 23 1 24 11 24 1 @MOLECULE FDBF02326 16 17 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.9380 2.5650 -0.0280 O.2 1 UNK -0.2698 2 C 1.0470 1.3550 0.0360 C.2 1 UNK 0.2512 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 0.2512 5 O1 0.0580 -1.9760 0.2360 O.2 1 UNK -0.2698 6 C2 2.0600 -0.7150 0.1200 C.ar 1 UNK 0.0492 7 C3 2.3250 0.6440 0.0410 C.ar 1 UNK 0.0492 8 C4 3.6130 1.1350 -0.0210 C.ar 1 UNK -0.0489 9 C5 4.6520 0.2000 0.0010 C.ar 1 UNK -0.0610 10 C6 4.3830 -1.1810 0.0810 C.ar 1 UNK -0.0610 11 C7 3.0700 -1.6560 0.1420 C.ar 1 UNK -0.0489 12 H -0.8889 0.5674 0.1415 H 1 UNK 0.1581 13 H1 3.8010 2.1479 -0.0810 H 1 UNK 0.0625 14 H2 5.6303 0.5258 -0.0420 H 1 UNK 0.0618 15 H3 5.1673 -1.8516 0.0947 H 1 UNK 0.0618 16 H4 2.8645 -2.6656 0.2009 H 1 UNK 0.0625 @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 ar 8 6 11 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar 12 10 11 ar 13 3 12 1 14 8 13 1 15 9 14 1 16 10 15 1 17 11 16 1 @MOLECULE FDBF02327 35 37 0 0 0 SMALL GASTEIGER @ATOM 1 N 0.1920 2.8300 -0.8040 N.4 1 UNK 0.2230 2 C -1.3180 -0.6500 -0.2730 C.3 1 UNK -0.0259 3 C1 -0.0930 -1.4540 -0.7680 C.3 1 UNK -0.0418 4 C2 1.2230 -0.8130 -0.2710 C.3 1 UNK -0.0259 5 C3 1.3010 0.6370 -0.8020 C.3 1 UNK -0.0015 6 C4 0.0930 1.4600 -0.3030 C.3 1 UNK -0.0122 7 C5 -1.2090 0.7990 -0.8040 C.3 1 UNK -0.0015 8 C6 0.0920 1.4720 1.2390 C.3 1 UNK -0.0040 9 C7 -0.0000 0.0350 1.7770 C.3 1 UNK -0.0347 10 C8 -1.2980 -0.6160 1.2720 C.3 1 UNK -0.0443 11 C9 1.2050 -0.7760 1.2740 C.3 1 UNK -0.0443 12 C10 -2.6140 -1.3000 -0.7700 C.3 1 UNK -0.0593 13 C11 2.4260 -1.6230 -0.7660 C.3 1 UNK -0.0593 14 H 0.1925 2.8198 -1.8239 H 1 UNK 0.1999 15 H1 1.0570 3.2533 -0.4678 H 1 UNK 0.1999 16 H2 -0.6044 3.3726 -0.4698 H 1 UNK 0.1999 17 H3 -0.0931 -1.4699 -1.8379 H 1 UNK 0.0276 18 H4 -0.1570 -2.4492 -0.3802 H 1 UNK 0.0276 19 H5 1.2987 0.6211 -1.8719 H 1 UNK 0.0328 20 H6 2.2013 1.0899 -0.4424 H 1 UNK 0.0328 21 H7 -2.0479 1.3655 -0.4572 H 1 UNK 0.0328 22 H8 -1.1971 0.7764 -1.8737 H 1 UNK 0.0328 23 H9 -0.7480 2.0353 1.5882 H 1 UNK 0.0325 24 H10 0.9996 1.9194 1.5869 H 1 UNK 0.0325 25 H11 0.0005 0.0522 2.8469 H 1 UNK 0.0303 26 H12 -1.3601 -1.6160 1.6475 H 1 UNK 0.0273 27 H13 -2.1318 -0.0411 1.6173 H 1 UNK 0.0273 28 H14 2.1074 -0.3217 1.6262 H 1 UNK 0.0273 29 H15 1.1283 -1.7770 1.6441 H 1 UNK 0.0273 30 H16 -2.6165 -1.3179 -1.8398 H 1 UNK 0.0235 31 H17 -3.4530 -0.7352 -0.4208 H 1 UNK 0.0235 32 H18 -2.6772 -2.3006 -0.3964 H 1 UNK 0.0235 33 H19 2.4277 -1.6414 -1.8358 H 1 UNK 0.0235 34 H20 2.3606 -2.6234 -0.3921 H 1 UNK 0.0235 35 H21 3.3297 -1.1697 -0.4157 H 1 UNK 0.0235 @BOND 1 1 6 1 2 2 3 1 3 2 7 1 4 2 10 1 5 2 12 1 6 3 4 1 7 4 5 1 8 4 11 1 9 4 13 1 10 5 6 1 11 6 7 1 12 6 8 1 13 8 9 1 14 9 10 1 15 9 11 1 16 1 14 1 17 1 15 1 18 1 16 1 19 3 17 1 20 3 18 1 21 5 19 1 22 5 20 1 23 7 21 1 24 7 22 1 25 8 23 1 26 8 24 1 27 9 25 1 28 10 26 1 29 10 27 1 30 11 28 1 31 11 29 1 32 12 30 1 33 12 31 1 34 12 32 1 35 13 33 1 36 13 34 1 37 13 35 1 @MOLECULE FDBF02328 26 27 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.3640 1.1260 0.9190 O.3 1 UNK -0.3476 2 C 1.5180 2.1400 0.4000 C.3 1 UNK 0.0718 3 C1 0.4920 1.5220 -0.5450 C.3 1 UNK -0.0048 4 C2 -0.4900 2.6660 -0.7900 C.3 1 UNK 0.0199 5 C3 -0.5190 3.2780 0.6060 C.2 1 UNK 0.1390 6 O1 -1.3800 4.0520 1.0040 O.2 1 UNK -0.2970 7 C4 0.6510 2.8170 1.4530 C.3 1 UNK 0.0328 8 C5 1.2160 0.9370 -1.7460 C.3 1 UNK -0.0426 9 C6 2.2410 -0.0840 -1.2310 C.3 1 UNK -0.0014 10 C7 3.1430 0.4930 -0.1160 C.3 1 UNK 0.1565 11 O2 4.0630 1.4090 -0.7180 O.3 1 UNK -0.3670 12 C8 -1.8550 2.1980 -1.2560 C.3 1 UNK -0.0554 13 H 2.1876 2.8402 -0.0541 H 1 UNK 0.0604 14 H1 -0.0614 0.6810 -0.1826 H 1 UNK 0.0332 15 H2 -0.2079 3.3361 -1.5751 H 1 UNK 0.0378 16 H3 1.1571 3.6427 1.9079 H 1 UNK 0.0367 17 H4 0.3812 2.1878 2.2753 H 1 UNK 0.0367 18 H5 0.5143 0.4527 -2.3925 H 1 UNK 0.0270 19 H6 1.7073 1.7113 -2.2973 H 1 UNK 0.0270 20 H7 2.8597 -0.3911 -2.0482 H 1 UNK 0.0314 21 H8 1.6988 -0.9080 -0.8165 H 1 UNK 0.0314 22 H9 3.6826 -0.2990 0.3598 H 1 UNK 0.0907 23 H10 3.5709 2.1256 -1.1484 H 1 UNK 0.2125 24 H11 -2.2575 1.5077 -0.5444 H 1 UNK 0.0237 25 H12 -1.7614 1.7161 -2.2068 H 1 UNK 0.0237 26 H13 -2.5093 3.0399 -1.3457 H 1 UNK 0.0237 @BOND 1 8 9 1 2 8 3 1 3 12 4 1 4 9 10 1 5 4 3 1 6 4 5 1 7 11 10 1 8 3 2 1 9 10 1 1 10 2 1 1 11 2 7 1 12 5 6 2 13 5 7 1 14 2 13 1 15 3 14 1 16 4 15 1 17 7 16 1 18 7 17 1 19 8 18 1 20 8 19 1 21 9 20 1 22 9 21 1 23 10 22 1 24 11 23 1 25 12 24 1 26 12 25 1 27 12 26 1 @MOLECULE FDBF02329 26 27 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.3640 1.1260 0.9190 O.3 1 UNK -0.3402 2 C 1.5180 2.1400 0.4000 C.3 1 UNK 0.0720 3 C1 0.4920 1.5220 -0.5450 C.3 1 UNK -0.0074 4 C2 -0.4900 2.6660 -0.7900 C.3 1 UNK 0.0111 5 C3 -0.5190 3.2780 0.6060 C.2 1 UNK 0.1362 6 O1 -1.3800 4.0520 1.0040 O.2 1 UNK -0.2973 7 C4 0.6510 2.8170 1.4530 C.3 1 UNK 0.0325 8 C5 1.2160 0.9370 -1.7460 C.3 1 UNK -0.0424 9 C6 2.2410 -0.0840 -1.2310 C.3 1 UNK 0.0072 10 C7 3.1430 0.4930 -0.1160 C.3 1 UNK 0.2295 11 O2 4.0630 1.4090 -0.7180 O.3 1 UNK -0.3604 12 F 4.6830 -0.0980 1.5400 F 1 UNK -0.2034 13 C8 3.9410 -0.6320 0.5430 C.3 1 UNK 0.2919 14 F1 3.0670 -1.4950 1.1100 F 1 UNK -0.2034 15 H 2.1876 2.8402 -0.0541 H 1 UNK 0.0604 16 H1 -0.0614 0.6810 -0.1826 H 1 UNK 0.0330 17 H2 -1.4531 2.3080 -1.0887 H 1 UNK 0.0345 18 H3 -0.2176 3.3389 -1.5761 H 1 UNK 0.0345 19 H4 1.1571 3.6427 1.9079 H 1 UNK 0.0367 20 H5 0.3812 2.1878 2.2753 H 1 UNK 0.0367 21 H6 0.5143 0.4527 -2.3925 H 1 UNK 0.0271 22 H7 1.7073 1.7113 -2.2973 H 1 UNK 0.0271 23 H8 2.8597 -0.3911 -2.0482 H 1 UNK 0.0319 24 H9 1.6988 -0.9080 -0.8165 H 1 UNK 0.0319 25 H10 4.5694 0.9522 -1.4077 H 1 UNK 0.2129 26 H11 4.5585 -1.1232 -0.1797 H 1 UNK 0.1075 @BOND 1 8 9 1 2 8 3 1 3 9 10 1 4 4 3 1 5 4 5 1 6 11 10 1 7 3 2 1 8 10 13 1 9 10 1 1 10 2 1 1 11 2 7 1 12 13 14 1 13 13 12 1 14 5 6 2 15 5 7 1 16 2 15 1 17 3 16 1 18 4 17 1 19 4 18 1 20 7 19 1 21 7 20 1 22 8 21 1 23 8 22 1 24 9 23 1 25 9 24 1 26 11 25 1 27 13 26 1 @MOLECULE FDBF02330 29 30 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.3640 1.1260 0.9190 O.3 1 UNK -0.3402 2 C 1.5180 2.1400 0.4000 C.3 1 UNK 0.0722 3 C1 0.4920 1.5220 -0.5450 C.3 1 UNK -0.0048 4 C2 -0.4900 2.6660 -0.7900 C.3 1 UNK 0.0199 5 C3 -0.5190 3.2780 0.6060 C.2 1 UNK 0.1390 6 O1 -1.3800 4.0520 1.0040 O.2 1 UNK -0.2970 7 C4 0.6510 2.8170 1.4530 C.3 1 UNK 0.0328 8 C5 1.2160 0.9370 -1.7460 C.3 1 UNK -0.0422 9 C6 2.2410 -0.0840 -1.2310 C.3 1 UNK 0.0073 10 C7 3.1430 0.4930 -0.1160 C.3 1 UNK 0.2295 11 O2 4.0630 1.4090 -0.7180 O.3 1 UNK -0.3604 12 F 4.6830 -0.0980 1.5400 F 1 UNK -0.2034 13 C8 3.9410 -0.6320 0.5430 C.3 1 UNK 0.2919 14 F1 3.0670 -1.4950 1.1100 F 1 UNK -0.2034 15 C9 -1.8550 2.1980 -1.2560 C.3 1 UNK -0.0554 16 H 2.1876 2.8402 -0.0541 H 1 UNK 0.0604 17 H1 -0.0614 0.6810 -0.1826 H 1 UNK 0.0332 18 H2 -0.2079 3.3361 -1.5751 H 1 UNK 0.0378 19 H3 1.1571 3.6427 1.9079 H 1 UNK 0.0367 20 H4 0.3812 2.1878 2.2753 H 1 UNK 0.0367 21 H5 0.5143 0.4527 -2.3925 H 1 UNK 0.0271 22 H6 1.7073 1.7113 -2.2973 H 1 UNK 0.0271 23 H7 2.8597 -0.3911 -2.0482 H 1 UNK 0.0319 24 H8 1.6988 -0.9080 -0.8165 H 1 UNK 0.0319 25 H9 4.5694 0.9522 -1.4077 H 1 UNK 0.2129 26 H10 4.5585 -1.1232 -0.1797 H 1 UNK 0.1075 27 H11 -2.2575 1.5077 -0.5444 H 1 UNK 0.0237 28 H12 -1.7614 1.7161 -2.2068 H 1 UNK 0.0237 29 H13 -2.5093 3.0399 -1.3457 H 1 UNK 0.0237 @BOND 1 8 9 1 2 8 3 1 3 15 4 1 4 9 10 1 5 4 3 1 6 4 5 1 7 11 10 1 8 3 2 1 9 10 13 1 10 10 1 1 11 2 1 1 12 2 7 1 13 13 14 1 14 13 12 1 15 5 6 2 16 5 7 1 17 2 16 1 18 3 17 1 19 4 18 1 20 7 19 1 21 7 20 1 22 8 21 1 23 8 22 1 24 9 23 1 25 9 24 1 26 11 25 1 27 13 26 1 28 15 27 1 29 15 28 1 30 15 29 1 @MOLECULE FDBF02331 29 30 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.8340 -1.3610 -0.4450 C.3 1 UNK 0.0042 2 O 2.3640 1.1260 0.9190 O.3 1 UNK -0.3400 3 C1 1.5180 2.1400 0.4000 C.3 1 UNK 0.0720 4 C2 0.4920 1.5220 -0.5450 C.3 1 UNK -0.0074 5 C3 -0.4900 2.6660 -0.7900 C.3 1 UNK 0.0111 6 C4 -0.5190 3.2780 0.6060 C.2 1 UNK 0.1362 7 O1 -1.3800 4.0520 1.0040 O.2 1 UNK -0.2973 8 C5 0.6510 2.8170 1.4530 C.3 1 UNK 0.0325 9 C6 1.2160 0.9370 -1.7460 C.3 1 UNK -0.0424 10 C7 2.2410 -0.0840 -1.2310 C.3 1 UNK 0.0075 11 C8 3.1430 0.4930 -0.1160 C.3 1 UNK 0.2322 12 O2 4.0630 1.4090 -0.7180 O.3 1 UNK -0.3602 13 F 4.6830 -0.0980 1.5400 F 1 UNK -0.2001 14 C9 3.9410 -0.6320 0.5430 C.3 1 UNK 0.2985 15 F1 3.0670 -1.4950 1.1100 F 1 UNK -0.2001 16 H 4.2346 -1.7779 -1.2272 H 1 UNK 0.0289 17 H1 5.3580 -2.1457 0.0595 H 1 UNK 0.0289 18 H2 5.5387 -0.6732 -0.8636 H 1 UNK 0.0289 19 H3 2.1876 2.8402 -0.0541 H 1 UNK 0.0604 20 H4 -0.0614 0.6810 -0.1826 H 1 UNK 0.0330 21 H5 -1.4531 2.3080 -1.0887 H 1 UNK 0.0345 22 H6 -0.2176 3.3389 -1.5761 H 1 UNK 0.0345 23 H7 1.1571 3.6427 1.9079 H 1 UNK 0.0367 24 H8 0.3812 2.1878 2.2753 H 1 UNK 0.0367 25 H9 0.5143 0.4527 -2.3925 H 1 UNK 0.0271 26 H10 1.7073 1.7113 -2.2973 H 1 UNK 0.0271 27 H11 2.8597 -0.3911 -2.0482 H 1 UNK 0.0319 28 H12 1.6988 -0.9080 -0.8165 H 1 UNK 0.0319 29 H13 4.5694 0.9522 -1.4077 H 1 UNK 0.2129 @BOND 1 9 10 1 2 9 4 1 3 10 11 1 4 5 4 1 5 5 6 1 6 12 11 1 7 4 3 1 8 1 14 1 9 11 14 1 10 11 2 1 11 3 2 1 12 3 8 1 13 14 15 1 14 14 13 1 15 6 7 2 16 6 8 1 17 1 16 1 18 1 17 1 19 1 18 1 20 3 19 1 21 4 20 1 22 5 21 1 23 5 22 1 24 8 23 1 25 8 24 1 26 9 25 1 27 9 26 1 28 10 27 1 29 10 28 1 30 12 29 1 @MOLECULE FDBF02332 29 30 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.3640 1.1260 0.9190 O.3 1 UNK -0.3476 2 C 1.5180 2.1400 0.4000 C.3 1 UNK 0.0718 3 C1 0.4920 1.5220 -0.5450 C.3 1 UNK -0.0046 4 C2 -0.4900 2.6660 -0.7900 C.3 1 UNK 0.0225 5 C3 -0.5190 3.2780 0.6060 C.2 1 UNK 0.1392 6 O1 -1.3800 4.0520 1.0040 O.2 1 UNK -0.2970 7 C4 0.6510 2.8170 1.4530 C.3 1 UNK 0.0328 8 C5 1.2160 0.9370 -1.7460 C.3 1 UNK -0.0426 9 C6 2.2410 -0.0840 -1.2310 C.3 1 UNK -0.0014 10 C7 3.1430 0.4930 -0.1160 C.3 1 UNK 0.1565 11 O2 4.0630 1.4090 -0.7180 O.3 1 UNK -0.3670 12 C8 -2.4520 1.1590 -0.3030 C.3 1 UNK -0.0646 13 C9 -1.8550 2.1980 -1.2560 C.3 1 UNK -0.0460 14 H 2.1876 2.8402 -0.0541 H 1 UNK 0.0604 15 H1 -0.0614 0.6810 -0.1826 H 1 UNK 0.0333 16 H2 -0.2079 3.3361 -1.5751 H 1 UNK 0.0381 17 H3 1.1571 3.6427 1.9079 H 1 UNK 0.0367 18 H4 0.3812 2.1878 2.2753 H 1 UNK 0.0367 19 H5 0.5143 0.4527 -2.3925 H 1 UNK 0.0270 20 H6 1.7073 1.7113 -2.2973 H 1 UNK 0.0270 21 H7 2.8597 -0.3911 -2.0482 H 1 UNK 0.0314 22 H8 1.6988 -0.9080 -0.8165 H 1 UNK 0.0314 23 H9 3.6826 -0.2990 0.3598 H 1 UNK 0.0907 24 H10 3.5709 2.1256 -1.1484 H 1 UNK 0.2125 25 H11 -3.4119 0.8539 -0.6640 H 1 UNK 0.0230 26 H12 -2.5573 1.5879 0.6716 H 1 UNK 0.0230 27 H13 -1.8040 0.3091 -0.2506 H 1 UNK 0.0230 28 H14 -1.7590 1.7621 -2.2285 H 1 UNK 0.0269 29 H15 -2.5086 3.0449 -1.2788 H 1 UNK 0.0269 @BOND 1 8 9 1 2 8 3 1 3 13 4 1 4 13 12 1 5 9 10 1 6 4 3 1 7 4 5 1 8 11 10 1 9 3 2 1 10 10 1 1 11 2 1 1 12 2 7 1 13 5 6 2 14 5 7 1 15 2 14 1 16 3 15 1 17 4 16 1 18 7 17 1 19 7 18 1 20 8 19 1 21 8 20 1 22 9 21 1 23 9 22 1 24 10 23 1 25 11 24 1 26 12 25 1 27 12 26 1 28 12 27 1 29 13 28 1 30 13 29 1 @MOLECULE FDBF02333 32 33 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.3640 1.1260 0.9190 O.3 1 UNK -0.3402 2 C 1.5180 2.1400 0.4000 C.3 1 UNK 0.0722 3 C1 0.4920 1.5220 -0.5450 C.3 1 UNK -0.0045 4 C2 -0.4900 2.6660 -0.7900 C.3 1 UNK 0.0225 5 C3 -0.5190 3.2780 0.6060 C.2 1 UNK 0.1392 6 O1 -1.3800 4.0520 1.0040 O.2 1 UNK -0.2970 7 C4 0.6510 2.8170 1.4530 C.3 1 UNK 0.0328 8 C5 1.2160 0.9370 -1.7460 C.3 1 UNK -0.0421 9 C6 2.2410 -0.0840 -1.2310 C.3 1 UNK 0.0073 10 C7 3.1430 0.4930 -0.1160 C.3 1 UNK 0.2295 11 O2 4.0630 1.4090 -0.7180 O.3 1 UNK -0.3604 12 F 4.6830 -0.0980 1.5400 F 1 UNK -0.2034 13 C8 3.9410 -0.6320 0.5430 C.3 1 UNK 0.2919 14 F1 3.0670 -1.4950 1.1100 F 1 UNK -0.2034 15 C9 -2.4520 1.1590 -0.3030 C.3 1 UNK -0.0646 16 C10 -1.8550 2.1980 -1.2560 C.3 1 UNK -0.0460 17 H 2.1876 2.8402 -0.0541 H 1 UNK 0.0604 18 H1 -0.0614 0.6810 -0.1826 H 1 UNK 0.0333 19 H2 -0.2079 3.3361 -1.5751 H 1 UNK 0.0381 20 H3 1.1571 3.6427 1.9079 H 1 UNK 0.0367 21 H4 0.3812 2.1878 2.2753 H 1 UNK 0.0367 22 H5 0.5143 0.4527 -2.3925 H 1 UNK 0.0271 23 H6 1.7073 1.7113 -2.2973 H 1 UNK 0.0271 24 H7 2.8597 -0.3911 -2.0482 H 1 UNK 0.0319 25 H8 1.6988 -0.9080 -0.8165 H 1 UNK 0.0319 26 H9 4.5694 0.9522 -1.4077 H 1 UNK 0.2129 27 H10 4.5585 -1.1232 -0.1797 H 1 UNK 0.1075 28 H11 -3.4119 0.8539 -0.6640 H 1 UNK 0.0230 29 H12 -2.5573 1.5879 0.6716 H 1 UNK 0.0230 30 H13 -1.8040 0.3091 -0.2506 H 1 UNK 0.0230 31 H14 -1.7590 1.7621 -2.2285 H 1 UNK 0.0269 32 H15 -2.5086 3.0449 -1.2788 H 1 UNK 0.0269 @BOND 1 8 9 1 2 8 3 1 3 16 4 1 4 16 15 1 5 9 10 1 6 4 3 1 7 4 5 1 8 11 10 1 9 3 2 1 10 10 13 1 11 10 1 1 12 2 1 1 13 2 7 1 14 13 14 1 15 13 12 1 16 5 6 2 17 5 7 1 18 2 17 1 19 3 18 1 20 4 19 1 21 7 20 1 22 7 21 1 23 8 22 1 24 8 23 1 25 9 24 1 26 9 25 1 27 11 26 1 28 13 27 1 29 15 28 1 30 15 29 1 31 15 30 1 32 16 31 1 33 16 32 1 @MOLECULE FDBF02334 32 33 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.8340 -1.3610 -0.4450 C.3 1 UNK 0.0042 2 O 2.3640 1.1260 0.9190 O.3 1 UNK -0.3400 3 C1 1.5180 2.1400 0.4000 C.3 1 UNK 0.0722 4 C2 0.4920 1.5220 -0.5450 C.3 1 UNK -0.0048 5 C3 -0.4900 2.6660 -0.7900 C.3 1 UNK 0.0199 6 C4 -0.5190 3.2780 0.6060 C.2 1 UNK 0.1390 7 O1 -1.3800 4.0520 1.0040 O.2 1 UNK -0.2970 8 C5 0.6510 2.8170 1.4530 C.3 1 UNK 0.0328 9 C6 1.2160 0.9370 -1.7460 C.3 1 UNK -0.0421 10 C7 2.2410 -0.0840 -1.2310 C.3 1 UNK 0.0076 11 C8 3.1430 0.4930 -0.1160 C.3 1 UNK 0.2322 12 O2 4.0630 1.4090 -0.7180 O.3 1 UNK -0.3602 13 F 4.6830 -0.0980 1.5400 F 1 UNK -0.2001 14 C9 3.9410 -0.6320 0.5430 C.3 1 UNK 0.2985 15 F1 3.0670 -1.4950 1.1100 F 1 UNK -0.2001 16 C10 -1.8550 2.1980 -1.2560 C.3 1 UNK -0.0554 17 H 4.2346 -1.7779 -1.2272 H 1 UNK 0.0289 18 H1 5.3580 -2.1457 0.0595 H 1 UNK 0.0289 19 H2 5.5387 -0.6732 -0.8636 H 1 UNK 0.0289 20 H3 2.1876 2.8402 -0.0541 H 1 UNK 0.0604 21 H4 -0.0614 0.6810 -0.1826 H 1 UNK 0.0332 22 H5 -0.2079 3.3361 -1.5751 H 1 UNK 0.0378 23 H6 1.1571 3.6427 1.9079 H 1 UNK 0.0367 24 H7 0.3812 2.1878 2.2753 H 1 UNK 0.0367 25 H8 0.5143 0.4527 -2.3925 H 1 UNK 0.0271 26 H9 1.7073 1.7113 -2.2973 H 1 UNK 0.0271 27 H10 2.8597 -0.3911 -2.0482 H 1 UNK 0.0319 28 H11 1.6988 -0.9080 -0.8165 H 1 UNK 0.0319 29 H12 4.5694 0.9522 -1.4077 H 1 UNK 0.2129 30 H13 -2.2575 1.5077 -0.5444 H 1 UNK 0.0237 31 H14 -1.7614 1.7161 -2.2068 H 1 UNK 0.0237 32 H15 -2.5093 3.0399 -1.3457 H 1 UNK 0.0237 @BOND 1 9 10 1 2 9 4 1 3 16 5 1 4 10 11 1 5 5 4 1 6 5 6 1 7 12 11 1 8 4 3 1 9 1 14 1 10 11 14 1 11 11 2 1 12 3 2 1 13 3 8 1 14 14 15 1 15 14 13 1 16 6 7 2 17 6 8 1 18 1 17 1 19 1 18 1 20 1 19 1 21 3 20 1 22 4 21 1 23 5 22 1 24 8 23 1 25 8 24 1 26 9 25 1 27 9 26 1 28 10 27 1 29 10 28 1 30 12 29 1 31 16 30 1 32 16 31 1 33 16 32 1 @MOLECULE FDBF02335 32 33 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.8340 -1.3610 -0.4450 C.3 1 UNK 0.0133 2 C1 5.6340 -2.4690 0.2460 C.3 1 UNK -0.0597 3 O 2.3640 1.1260 0.9190 O.3 1 UNK -0.3400 4 C2 1.5180 2.1400 0.4000 C.3 1 UNK 0.0720 5 C3 0.4920 1.5220 -0.5450 C.3 1 UNK -0.0074 6 C4 -0.4900 2.6660 -0.7900 C.3 1 UNK 0.0111 7 C5 -0.5190 3.2780 0.6060 C.2 1 UNK 0.1362 8 O1 -1.3800 4.0520 1.0040 O.2 1 UNK -0.2973 9 C6 0.6510 2.8170 1.4530 C.3 1 UNK 0.0325 10 C7 1.2160 0.9370 -1.7460 C.3 1 UNK -0.0424 11 C8 2.2410 -0.0840 -1.2310 C.3 1 UNK 0.0076 12 C9 3.1430 0.4930 -0.1160 C.3 1 UNK 0.2325 13 O2 4.0630 1.4090 -0.7180 O.3 1 UNK -0.3601 14 F 4.6830 -0.0980 1.5400 F 1 UNK -0.1998 15 C10 3.9410 -0.6320 0.5430 C.3 1 UNK 0.3010 16 F1 3.0670 -1.4950 1.1100 F 1 UNK -0.1998 17 H 4.2259 -1.7951 -1.2109 H 1 UNK 0.0322 18 H1 5.5220 -0.6567 -0.8640 H 1 UNK 0.0322 19 H2 4.9602 -3.1832 0.6713 H 1 UNK 0.0232 20 H3 6.2378 -2.0433 1.0200 H 1 UNK 0.0232 21 H4 6.2630 -2.9547 -0.4705 H 1 UNK 0.0232 22 H5 2.1876 2.8402 -0.0541 H 1 UNK 0.0604 23 H6 -0.0614 0.6810 -0.1826 H 1 UNK 0.0330 24 H7 -1.4531 2.3080 -1.0887 H 1 UNK 0.0345 25 H8 -0.2176 3.3389 -1.5761 H 1 UNK 0.0345 26 H9 1.1571 3.6427 1.9079 H 1 UNK 0.0367 27 H10 0.3812 2.1878 2.2753 H 1 UNK 0.0367 28 H11 0.5143 0.4527 -2.3925 H 1 UNK 0.0271 29 H12 1.7073 1.7113 -2.2973 H 1 UNK 0.0271 30 H13 2.8597 -0.3911 -2.0482 H 1 UNK 0.0319 31 H14 1.6988 -0.9080 -0.8165 H 1 UNK 0.0319 32 H15 4.5694 0.9522 -1.4077 H 1 UNK 0.2129 @BOND 1 10 11 1 2 10 5 1 3 11 12 1 4 6 5 1 5 6 7 1 6 13 12 1 7 5 4 1 8 1 2 1 9 1 15 1 10 12 15 1 11 12 3 1 12 4 3 1 13 4 9 1 14 15 16 1 15 15 14 1 16 7 8 2 17 7 9 1 18 1 17 1 19 1 18 1 20 2 19 1 21 2 20 1 22 2 21 1 23 4 22 1 24 5 23 1 25 6 24 1 26 6 25 1 27 9 26 1 28 9 27 1 29 10 28 1 30 10 29 1 31 11 30 1 32 11 31 1 33 13 32 1 @MOLECULE FDBF02336 17 16 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.8340 -1.3610 -0.4450 C.3 1 UNK 0.0079 2 C1 5.6340 -2.4690 0.2460 C.3 1 UNK -0.0482 3 C2 6.5560 -3.1840 -0.7410 C.3 1 UNK -0.0557 4 C3 7.3290 -4.3080 -0.0690 C.3 1 UNK -0.0653 5 F 4.6830 -0.0980 1.5400 F 1 UNK -0.2093 6 C4 3.9410 -0.6320 0.5430 C.3 1 UNK 0.2393 7 F1 3.0670 -1.4950 1.1100 F 1 UNK -0.2093 8 H 4.2259 -1.7951 -1.2109 H 1 UNK 0.0320 9 H1 5.5220 -0.6567 -0.8640 H 1 UNK 0.0320 10 H2 6.2256 -2.0374 1.0262 H 1 UNK 0.0267 11 H3 4.9459 -3.1844 0.6455 H 1 UNK 0.0267 12 H4 5.9656 -3.5938 -1.5337 H 1 UNK 0.0263 13 H5 7.2599 -2.4720 -1.1185 H 1 UNK 0.0263 14 H6 6.6423 -5.0325 0.3163 H 1 UNK 0.0230 15 H7 7.9137 -3.9088 0.7333 H 1 UNK 0.0230 16 H8 7.9749 -4.7736 -0.7837 H 1 UNK 0.0230 17 H9 3.4210 0.1345 0.0074 H 1 UNK 0.1018 @BOND 1 3 4 1 2 3 2 1 3 1 2 1 4 1 6 1 5 6 7 1 6 6 5 1 7 1 8 1 8 1 9 1 9 2 10 1 10 2 11 1 11 3 12 1 12 3 13 1 13 4 14 1 14 4 15 1 15 4 16 1 16 6 17 1 @MOLECULE FDBF02337 32 33 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.8110 0.6630 -0.8000 C.3 1 UNK -0.0653 2 O 2.3640 1.1260 0.9190 O.3 1 UNK -0.3476 3 C1 1.5180 2.1400 0.4000 C.3 1 UNK 0.0718 4 C2 0.4920 1.5220 -0.5450 C.3 1 UNK -0.0046 5 C3 -0.4900 2.6660 -0.7900 C.3 1 UNK 0.0228 6 C4 -0.5190 3.2780 0.6060 C.2 1 UNK 0.1392 7 O1 -1.3800 4.0520 1.0040 O.2 1 UNK -0.2970 8 C5 0.6510 2.8170 1.4530 C.3 1 UNK 0.0328 9 C6 1.2160 0.9370 -1.7460 C.3 1 UNK -0.0426 10 C7 2.2410 -0.0840 -1.2310 C.3 1 UNK -0.0014 11 C8 3.1430 0.4930 -0.1160 C.3 1 UNK 0.1565 12 O2 4.0630 1.4090 -0.7180 O.3 1 UNK -0.3670 13 C9 -2.4520 1.1590 -0.3030 C.3 1 UNK -0.0553 14 C10 -1.8550 2.1980 -1.2560 C.3 1 UNK -0.0434 15 H -4.1997 -0.0598 -0.1135 H 1 UNK 0.0230 16 H1 -3.6958 0.2133 -1.7641 H 1 UNK 0.0230 17 H2 -4.4881 1.4885 -0.8701 H 1 UNK 0.0230 18 H3 2.1876 2.8402 -0.0541 H 1 UNK 0.0604 19 H4 -0.0614 0.6810 -0.1826 H 1 UNK 0.0333 20 H5 -0.2079 3.3361 -1.5751 H 1 UNK 0.0381 21 H6 1.1571 3.6427 1.9079 H 1 UNK 0.0367 22 H7 0.3812 2.1878 2.2753 H 1 UNK 0.0367 23 H8 0.5143 0.4527 -2.3925 H 1 UNK 0.0270 24 H9 1.7073 1.7113 -2.2973 H 1 UNK 0.0270 25 H10 2.8597 -0.3911 -2.0482 H 1 UNK 0.0314 26 H11 1.6988 -0.9080 -0.8165 H 1 UNK 0.0314 27 H12 3.6826 -0.2990 0.3598 H 1 UNK 0.0907 28 H13 3.5709 2.1256 -1.1484 H 1 UNK 0.2125 29 H14 -2.5751 1.6025 0.6630 H 1 UNK 0.0263 30 H15 -1.7853 0.3235 -0.2546 H 1 UNK 0.0263 31 H16 -1.7590 1.7621 -2.2285 H 1 UNK 0.0272 32 H17 -2.5086 3.0449 -1.2788 H 1 UNK 0.0272 @BOND 1 9 10 1 2 9 4 1 3 14 5 1 4 14 13 1 5 10 11 1 6 1 13 1 7 5 4 1 8 5 6 1 9 12 11 1 10 4 3 1 11 11 2 1 12 3 2 1 13 3 8 1 14 6 7 2 15 6 8 1 16 1 15 1 17 1 16 1 18 1 17 1 19 3 18 1 20 4 19 1 21 5 20 1 22 8 21 1 23 8 22 1 24 9 23 1 25 9 24 1 26 10 25 1 27 10 26 1 28 11 27 1 29 12 28 1 30 13 29 1 31 13 30 1 32 14 31 1 33 14 32 1 @MOLECULE FDBF02338 35 36 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.8340 -1.3610 -0.4450 C.3 1 UNK 0.0042 2 O 2.3640 1.1260 0.9190 O.3 1 UNK -0.3400 3 C1 1.5180 2.1400 0.4000 C.3 1 UNK 0.0722 4 C2 0.4920 1.5220 -0.5450 C.3 1 UNK -0.0045 5 C3 -0.4900 2.6660 -0.7900 C.3 1 UNK 0.0225 6 C4 -0.5190 3.2780 0.6060 C.2 1 UNK 0.1392 7 O1 -1.3800 4.0520 1.0040 O.2 1 UNK -0.2970 8 C5 0.6510 2.8170 1.4530 C.3 1 UNK 0.0328 9 C6 1.2160 0.9370 -1.7460 C.3 1 UNK -0.0421 10 C7 2.2410 -0.0840 -1.2310 C.3 1 UNK 0.0076 11 C8 3.1430 0.4930 -0.1160 C.3 1 UNK 0.2322 12 O2 4.0630 1.4090 -0.7180 O.3 1 UNK -0.3602 13 F 4.6830 -0.0980 1.5400 F 1 UNK -0.2001 14 C9 3.9410 -0.6320 0.5430 C.3 1 UNK 0.2985 15 F1 3.0670 -1.4950 1.1100 F 1 UNK -0.2001 16 C10 -2.4520 1.1590 -0.3030 C.3 1 UNK -0.0646 17 C11 -1.8550 2.1980 -1.2560 C.3 1 UNK -0.0460 18 H 4.2346 -1.7779 -1.2272 H 1 UNK 0.0289 19 H1 5.3580 -2.1457 0.0595 H 1 UNK 0.0289 20 H2 5.5387 -0.6732 -0.8636 H 1 UNK 0.0289 21 H3 2.1876 2.8402 -0.0541 H 1 UNK 0.0604 22 H4 -0.0614 0.6810 -0.1826 H 1 UNK 0.0333 23 H5 -0.2079 3.3361 -1.5751 H 1 UNK 0.0381 24 H6 1.1571 3.6427 1.9079 H 1 UNK 0.0367 25 H7 0.3812 2.1878 2.2753 H 1 UNK 0.0367 26 H8 0.5143 0.4527 -2.3925 H 1 UNK 0.0271 27 H9 1.7073 1.7113 -2.2973 H 1 UNK 0.0271 28 H10 2.8597 -0.3911 -2.0482 H 1 UNK 0.0319 29 H11 1.6988 -0.9080 -0.8165 H 1 UNK 0.0319 30 H12 4.5694 0.9522 -1.4077 H 1 UNK 0.2129 31 H13 -3.4119 0.8539 -0.6640 H 1 UNK 0.0230 32 H14 -2.5573 1.5879 0.6716 H 1 UNK 0.0230 33 H15 -1.8040 0.3091 -0.2506 H 1 UNK 0.0230 34 H16 -1.7590 1.7621 -2.2285 H 1 UNK 0.0269 35 H17 -2.5086 3.0449 -1.2788 H 1 UNK 0.0269 @BOND 1 9 10 1 2 9 4 1 3 17 5 1 4 17 16 1 5 10 11 1 6 5 4 1 7 5 6 1 8 12 11 1 9 4 3 1 10 1 14 1 11 11 14 1 12 11 2 1 13 3 2 1 14 3 8 1 15 14 15 1 16 14 13 1 17 6 7 2 18 6 8 1 19 1 18 1 20 1 19 1 21 1 20 1 22 3 21 1 23 4 22 1 24 5 23 1 25 8 24 1 26 8 25 1 27 9 26 1 28 9 27 1 29 10 28 1 30 10 29 1 31 12 30 1 32 16 31 1 33 16 32 1 34 16 33 1 35 17 34 1 36 17 35 1 @MOLECULE FDBF02339 35 36 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.8110 0.6630 -0.8000 C.3 1 UNK -0.0653 2 O 2.3640 1.1260 0.9190 O.3 1 UNK -0.3402 3 C1 1.5180 2.1400 0.4000 C.3 1 UNK 0.0722 4 C2 0.4920 1.5220 -0.5450 C.3 1 UNK -0.0045 5 C3 -0.4900 2.6660 -0.7900 C.3 1 UNK 0.0228 6 C4 -0.5190 3.2780 0.6060 C.2 1 UNK 0.1392 7 O1 -1.3800 4.0520 1.0040 O.2 1 UNK -0.2970 8 C5 0.6510 2.8170 1.4530 C.3 1 UNK 0.0328 9 C6 1.2160 0.9370 -1.7460 C.3 1 UNK -0.0421 10 C7 2.2410 -0.0840 -1.2310 C.3 1 UNK 0.0073 11 C8 3.1430 0.4930 -0.1160 C.3 1 UNK 0.2295 12 O2 4.0630 1.4090 -0.7180 O.3 1 UNK -0.3604 13 F 4.6830 -0.0980 1.5400 F 1 UNK -0.2034 14 C9 3.9410 -0.6320 0.5430 C.3 1 UNK 0.2919 15 F1 3.0670 -1.4950 1.1100 F 1 UNK -0.2034 16 C10 -2.4520 1.1590 -0.3030 C.3 1 UNK -0.0553 17 C11 -1.8550 2.1980 -1.2560 C.3 1 UNK -0.0434 18 H -4.1997 -0.0598 -0.1135 H 1 UNK 0.0230 19 H1 -3.6958 0.2133 -1.7641 H 1 UNK 0.0230 20 H2 -4.4881 1.4885 -0.8701 H 1 UNK 0.0230 21 H3 2.1876 2.8402 -0.0541 H 1 UNK 0.0604 22 H4 -0.0614 0.6810 -0.1826 H 1 UNK 0.0333 23 H5 -0.2079 3.3361 -1.5751 H 1 UNK 0.0381 24 H6 1.1571 3.6427 1.9079 H 1 UNK 0.0367 25 H7 0.3812 2.1878 2.2753 H 1 UNK 0.0367 26 H8 0.5143 0.4527 -2.3925 H 1 UNK 0.0271 27 H9 1.7073 1.7113 -2.2973 H 1 UNK 0.0271 28 H10 2.8597 -0.3911 -2.0482 H 1 UNK 0.0319 29 H11 1.6988 -0.9080 -0.8165 H 1 UNK 0.0319 30 H12 4.5694 0.9522 -1.4077 H 1 UNK 0.2129 31 H13 4.5585 -1.1232 -0.1797 H 1 UNK 0.1075 32 H14 -2.5751 1.6025 0.6630 H 1 UNK 0.0263 33 H15 -1.7853 0.3235 -0.2546 H 1 UNK 0.0263 34 H16 -1.7590 1.7621 -2.2285 H 1 UNK 0.0272 35 H17 -2.5086 3.0449 -1.2788 H 1 UNK 0.0272 @BOND 1 9 10 1 2 9 4 1 3 17 5 1 4 17 16 1 5 10 11 1 6 1 16 1 7 5 4 1 8 5 6 1 9 12 11 1 10 4 3 1 11 11 14 1 12 11 2 1 13 3 2 1 14 3 8 1 15 14 15 1 16 14 13 1 17 6 7 2 18 6 8 1 19 1 18 1 20 1 19 1 21 1 20 1 22 3 21 1 23 4 22 1 24 5 23 1 25 8 24 1 26 8 25 1 27 9 26 1 28 9 27 1 29 10 28 1 30 10 29 1 31 12 30 1 32 14 31 1 33 16 32 1 34 16 33 1 35 17 34 1 36 17 35 1 @MOLECULE FDBF02340 35 36 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.8110 0.6630 -0.8000 C.3 1 UNK -0.0559 2 C1 -4.4570 -0.3740 0.1230 C.3 1 UNK -0.0653 3 O 2.3640 1.1260 0.9190 O.3 1 UNK -0.3476 4 C2 1.5180 2.1400 0.4000 C.3 1 UNK 0.0718 5 C3 0.4920 1.5220 -0.5450 C.3 1 UNK -0.0046 6 C4 -0.4900 2.6660 -0.7900 C.3 1 UNK 0.0228 7 C5 -0.5190 3.2780 0.6060 C.2 1 UNK 0.1392 8 O1 -1.3800 4.0520 1.0040 O.2 1 UNK -0.2970 9 C6 0.6510 2.8170 1.4530 C.3 1 UNK 0.0328 10 C7 1.2160 0.9370 -1.7460 C.3 1 UNK -0.0426 11 C8 2.2410 -0.0840 -1.2310 C.3 1 UNK -0.0014 12 C9 3.1430 0.4930 -0.1160 C.3 1 UNK 0.1565 13 O2 4.0630 1.4090 -0.7180 O.3 1 UNK -0.3670 14 C10 -2.4520 1.1590 -0.3030 C.3 1 UNK -0.0527 15 C11 -1.8550 2.1980 -1.2560 C.3 1 UNK -0.0432 16 H -3.6780 0.2211 -1.7654 H 1 UNK 0.0263 17 H1 -4.4643 1.5099 -0.8282 H 1 UNK 0.0263 18 H2 -3.8319 -1.2406 0.1785 H 1 UNK 0.0230 19 H3 -5.4151 -0.6496 -0.2655 H 1 UNK 0.0230 20 H4 -4.5754 0.0436 1.1010 H 1 UNK 0.0230 21 H5 2.1876 2.8402 -0.0541 H 1 UNK 0.0604 22 H6 -0.0614 0.6810 -0.1826 H 1 UNK 0.0333 23 H7 -0.2079 3.3361 -1.5751 H 1 UNK 0.0381 24 H8 1.1571 3.6427 1.9079 H 1 UNK 0.0367 25 H9 0.3812 2.1878 2.2753 H 1 UNK 0.0367 26 H10 0.5143 0.4527 -2.3925 H 1 UNK 0.0270 27 H11 1.7073 1.7113 -2.2973 H 1 UNK 0.0270 28 H12 2.8597 -0.3911 -2.0482 H 1 UNK 0.0314 29 H13 1.6988 -0.9080 -0.8165 H 1 UNK 0.0314 30 H14 3.6826 -0.2990 0.3598 H 1 UNK 0.0907 31 H15 3.5709 2.1256 -1.1484 H 1 UNK 0.2125 32 H16 -2.5751 1.6025 0.6630 H 1 UNK 0.0265 33 H17 -1.7853 0.3235 -0.2546 H 1 UNK 0.0265 34 H18 -1.7590 1.7621 -2.2285 H 1 UNK 0.0272 35 H19 -2.5086 3.0449 -1.2788 H 1 UNK 0.0272 @BOND 1 10 11 1 2 10 5 1 3 15 6 1 4 15 14 1 5 11 12 1 6 1 14 1 7 1 2 1 8 6 5 1 9 6 7 1 10 13 12 1 11 5 4 1 12 12 3 1 13 4 3 1 14 4 9 1 15 7 8 2 16 7 9 1 17 1 16 1 18 1 17 1 19 2 18 1 20 2 19 1 21 2 20 1 22 4 21 1 23 5 22 1 24 6 23 1 25 9 24 1 26 9 25 1 27 10 26 1 28 10 27 1 29 11 28 1 30 11 29 1 31 12 30 1 32 13 31 1 33 14 32 1 34 14 33 1 35 15 34 1 36 15 35 1 @MOLECULE FDBF02341 35 36 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.8340 -1.3610 -0.4450 C.3 1 UNK 0.0133 2 C1 5.6340 -2.4690 0.2460 C.3 1 UNK -0.0597 3 O 2.3640 1.1260 0.9190 O.3 1 UNK -0.3400 4 C2 1.5180 2.1400 0.4000 C.3 1 UNK 0.0722 5 C3 0.4920 1.5220 -0.5450 C.3 1 UNK -0.0048 6 C4 -0.4900 2.6660 -0.7900 C.3 1 UNK 0.0199 7 C5 -0.5190 3.2780 0.6060 C.2 1 UNK 0.1390 8 O1 -1.3800 4.0520 1.0040 O.2 1 UNK -0.2970 9 C6 0.6510 2.8170 1.4530 C.3 1 UNK 0.0328 10 C7 1.2160 0.9370 -1.7460 C.3 1 UNK -0.0421 11 C8 2.2410 -0.0840 -1.2310 C.3 1 UNK 0.0076 12 C9 3.1430 0.4930 -0.1160 C.3 1 UNK 0.2325 13 O2 4.0630 1.4090 -0.7180 O.3 1 UNK -0.3601 14 F 4.6830 -0.0980 1.5400 F 1 UNK -0.1998 15 C10 3.9410 -0.6320 0.5430 C.3 1 UNK 0.3010 16 F1 3.0670 -1.4950 1.1100 F 1 UNK -0.1998 17 C11 -1.8550 2.1980 -1.2560 C.3 1 UNK -0.0554 18 H 4.2259 -1.7951 -1.2109 H 1 UNK 0.0322 19 H1 5.5220 -0.6567 -0.8640 H 1 UNK 0.0322 20 H2 4.9602 -3.1832 0.6713 H 1 UNK 0.0232 21 H3 6.2378 -2.0433 1.0200 H 1 UNK 0.0232 22 H4 6.2630 -2.9547 -0.4705 H 1 UNK 0.0232 23 H5 2.1876 2.8402 -0.0541 H 1 UNK 0.0604 24 H6 -0.0614 0.6810 -0.1826 H 1 UNK 0.0332 25 H7 -0.2079 3.3361 -1.5751 H 1 UNK 0.0378 26 H8 1.1571 3.6427 1.9079 H 1 UNK 0.0367 27 H9 0.3812 2.1878 2.2753 H 1 UNK 0.0367 28 H10 0.5143 0.4527 -2.3925 H 1 UNK 0.0271 29 H11 1.7073 1.7113 -2.2973 H 1 UNK 0.0271 30 H12 2.8597 -0.3911 -2.0482 H 1 UNK 0.0319 31 H13 1.6988 -0.9080 -0.8165 H 1 UNK 0.0319 32 H14 4.5694 0.9522 -1.4077 H 1 UNK 0.2129 33 H15 -2.2575 1.5077 -0.5444 H 1 UNK 0.0237 34 H16 -1.7614 1.7161 -2.2068 H 1 UNK 0.0237 35 H17 -2.5093 3.0399 -1.3457 H 1 UNK 0.0237 @BOND 1 10 11 1 2 10 5 1 3 17 6 1 4 11 12 1 5 6 5 1 6 6 7 1 7 13 12 1 8 5 4 1 9 1 2 1 10 1 15 1 11 12 15 1 12 12 3 1 13 4 3 1 14 4 9 1 15 15 16 1 16 15 14 1 17 7 8 2 18 7 9 1 19 1 18 1 20 1 19 1 21 2 20 1 22 2 21 1 23 2 22 1 24 4 23 1 25 5 24 1 26 6 25 1 27 9 26 1 28 9 27 1 29 10 28 1 30 10 29 1 31 11 30 1 32 11 31 1 33 13 32 1 34 17 33 1 35 17 34 1 36 17 35 1 @MOLECULE FDBF02342 38 39 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.8110 0.6630 -0.8000 C.3 1 UNK -0.0653 2 C1 4.8340 -1.3610 -0.4450 C.3 1 UNK 0.0042 3 O 2.3640 1.1260 0.9190 O.3 1 UNK -0.3400 4 C2 1.5180 2.1400 0.4000 C.3 1 UNK 0.0722 5 C3 0.4920 1.5220 -0.5450 C.3 1 UNK -0.0045 6 C4 -0.4900 2.6660 -0.7900 C.3 1 UNK 0.0228 7 C5 -0.5190 3.2780 0.6060 C.2 1 UNK 0.1392 8 O1 -1.3800 4.0520 1.0040 O.2 1 UNK -0.2970 9 C6 0.6510 2.8170 1.4530 C.3 1 UNK 0.0328 10 C7 1.2160 0.9370 -1.7460 C.3 1 UNK -0.0421 11 C8 2.2410 -0.0840 -1.2310 C.3 1 UNK 0.0076 12 C9 3.1430 0.4930 -0.1160 C.3 1 UNK 0.2322 13 O2 4.0630 1.4090 -0.7180 O.3 1 UNK -0.3602 14 F 4.6830 -0.0980 1.5400 F 1 UNK -0.2001 15 C10 3.9410 -0.6320 0.5430 C.3 1 UNK 0.2985 16 F1 3.0670 -1.4950 1.1100 F 1 UNK -0.2001 17 C11 -2.4520 1.1590 -0.3030 C.3 1 UNK -0.0553 18 C12 -1.8550 2.1980 -1.2560 C.3 1 UNK -0.0434 19 H -4.1997 -0.0598 -0.1135 H 1 UNK 0.0230 20 H1 -3.6958 0.2133 -1.7641 H 1 UNK 0.0230 21 H2 -4.4881 1.4885 -0.8701 H 1 UNK 0.0230 22 H3 4.2346 -1.7779 -1.2272 H 1 UNK 0.0289 23 H4 5.3580 -2.1457 0.0595 H 1 UNK 0.0289 24 H5 5.5387 -0.6732 -0.8636 H 1 UNK 0.0289 25 H6 2.1876 2.8402 -0.0541 H 1 UNK 0.0604 26 H7 -0.0614 0.6810 -0.1826 H 1 UNK 0.0333 27 H8 -0.2079 3.3361 -1.5751 H 1 UNK 0.0381 28 H9 1.1571 3.6427 1.9079 H 1 UNK 0.0367 29 H10 0.3812 2.1878 2.2753 H 1 UNK 0.0367 30 H11 0.5143 0.4527 -2.3925 H 1 UNK 0.0271 31 H12 1.7073 1.7113 -2.2973 H 1 UNK 0.0271 32 H13 2.8597 -0.3911 -2.0482 H 1 UNK 0.0319 33 H14 1.6988 -0.9080 -0.8165 H 1 UNK 0.0319 34 H15 4.5694 0.9522 -1.4077 H 1 UNK 0.2129 35 H16 -2.5751 1.6025 0.6630 H 1 UNK 0.0263 36 H17 -1.7853 0.3235 -0.2546 H 1 UNK 0.0263 37 H18 -1.7590 1.7621 -2.2285 H 1 UNK 0.0272 38 H19 -2.5086 3.0449 -1.2788 H 1 UNK 0.0272 @BOND 1 10 11 1 2 10 5 1 3 18 6 1 4 18 17 1 5 11 12 1 6 1 17 1 7 6 5 1 8 6 7 1 9 13 12 1 10 5 4 1 11 2 15 1 12 12 15 1 13 12 3 1 14 4 3 1 15 4 9 1 16 15 16 1 17 15 14 1 18 7 8 2 19 7 9 1 20 1 19 1 21 1 20 1 22 1 21 1 23 2 22 1 24 2 23 1 25 2 24 1 26 4 25 1 27 5 26 1 28 6 27 1 29 9 28 1 30 9 29 1 31 10 30 1 32 10 31 1 33 11 32 1 34 11 33 1 35 13 34 1 36 17 35 1 37 17 36 1 38 18 37 1 39 18 38 1 @MOLECULE FDBF02343 38 39 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.8340 -1.3610 -0.4450 C.3 1 UNK 0.0133 2 C1 5.6340 -2.4690 0.2460 C.3 1 UNK -0.0597 3 O 2.3640 1.1260 0.9190 O.3 1 UNK -0.3400 4 C2 1.5180 2.1400 0.4000 C.3 1 UNK 0.0722 5 C3 0.4920 1.5220 -0.5450 C.3 1 UNK -0.0045 6 C4 -0.4900 2.6660 -0.7900 C.3 1 UNK 0.0225 7 C5 -0.5190 3.2780 0.6060 C.2 1 UNK 0.1392 8 O1 -1.3800 4.0520 1.0040 O.2 1 UNK -0.2970 9 C6 0.6510 2.8170 1.4530 C.3 1 UNK 0.0328 10 C7 1.2160 0.9370 -1.7460 C.3 1 UNK -0.0421 11 C8 2.2410 -0.0840 -1.2310 C.3 1 UNK 0.0076 12 C9 3.1430 0.4930 -0.1160 C.3 1 UNK 0.2325 13 O2 4.0630 1.4090 -0.7180 O.3 1 UNK -0.3601 14 F 4.6830 -0.0980 1.5400 F 1 UNK -0.1998 15 C10 3.9410 -0.6320 0.5430 C.3 1 UNK 0.3010 16 F1 3.0670 -1.4950 1.1100 F 1 UNK -0.1998 17 C11 -2.4520 1.1590 -0.3030 C.3 1 UNK -0.0646 18 C12 -1.8550 2.1980 -1.2560 C.3 1 UNK -0.0460 19 H 4.2259 -1.7951 -1.2109 H 1 UNK 0.0322 20 H1 5.5220 -0.6567 -0.8640 H 1 UNK 0.0322 21 H2 4.9602 -3.1832 0.6713 H 1 UNK 0.0232 22 H3 6.2378 -2.0433 1.0200 H 1 UNK 0.0232 23 H4 6.2630 -2.9547 -0.4705 H 1 UNK 0.0232 24 H5 2.1876 2.8402 -0.0541 H 1 UNK 0.0604 25 H6 -0.0614 0.6810 -0.1826 H 1 UNK 0.0333 26 H7 -0.2079 3.3361 -1.5751 H 1 UNK 0.0381 27 H8 1.1571 3.6427 1.9079 H 1 UNK 0.0367 28 H9 0.3812 2.1878 2.2753 H 1 UNK 0.0367 29 H10 0.5143 0.4527 -2.3925 H 1 UNK 0.0271 30 H11 1.7073 1.7113 -2.2973 H 1 UNK 0.0271 31 H12 2.8597 -0.3911 -2.0482 H 1 UNK 0.0319 32 H13 1.6988 -0.9080 -0.8165 H 1 UNK 0.0319 33 H14 4.5694 0.9522 -1.4077 H 1 UNK 0.2129 34 H15 -3.4119 0.8539 -0.6640 H 1 UNK 0.0230 35 H16 -2.5573 1.5879 0.6716 H 1 UNK 0.0230 36 H17 -1.8040 0.3091 -0.2506 H 1 UNK 0.0230 37 H18 -1.7590 1.7621 -2.2285 H 1 UNK 0.0269 38 H19 -2.5086 3.0449 -1.2788 H 1 UNK 0.0269 @BOND 1 10 11 1 2 10 5 1 3 18 6 1 4 18 17 1 5 11 12 1 6 6 5 1 7 6 7 1 8 13 12 1 9 5 4 1 10 1 2 1 11 1 15 1 12 12 15 1 13 12 3 1 14 4 3 1 15 4 9 1 16 15 16 1 17 15 14 1 18 7 8 2 19 7 9 1 20 1 19 1 21 1 20 1 22 2 21 1 23 2 22 1 24 2 23 1 25 4 24 1 26 5 25 1 27 6 26 1 28 9 27 1 29 9 28 1 30 10 29 1 31 10 30 1 32 11 31 1 33 11 32 1 34 13 33 1 35 17 34 1 36 17 35 1 37 17 36 1 38 18 37 1 39 18 38 1 @MOLECULE FDBF02344 23 24 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.3640 1.1260 0.9190 O.3 1 UNK -0.3476 2 C 1.5180 2.1400 0.4000 C.3 1 UNK 0.0715 3 C1 0.4920 1.5220 -0.5450 C.3 1 UNK -0.0074 4 C2 -0.4900 2.6660 -0.7900 C.3 1 UNK 0.0111 5 C3 -0.5190 3.2780 0.6060 C.2 1 UNK 0.1362 6 O1 -1.3800 4.0520 1.0040 O.2 1 UNK -0.2973 7 C4 0.6510 2.8170 1.4530 C.3 1 UNK 0.0325 8 C5 1.2160 0.9370 -1.7460 C.3 1 UNK -0.0429 9 C6 2.2410 -0.0840 -1.2310 C.3 1 UNK -0.0014 10 C7 3.1430 0.4930 -0.1160 C.3 1 UNK 0.1565 11 O2 4.0630 1.4090 -0.7180 O.3 1 UNK -0.3670 12 H 2.1876 2.8402 -0.0541 H 1 UNK 0.0604 13 H1 -0.0614 0.6810 -0.1826 H 1 UNK 0.0330 14 H2 -1.4531 2.3080 -1.0887 H 1 UNK 0.0345 15 H3 -0.2176 3.3389 -1.5761 H 1 UNK 0.0345 16 H4 1.1571 3.6427 1.9079 H 1 UNK 0.0367 17 H5 0.3812 2.1878 2.2753 H 1 UNK 0.0367 18 H6 1.7170 1.7154 -2.2826 H 1 UNK 0.0270 19 H7 0.5192 0.4638 -2.4059 H 1 UNK 0.0270 20 H8 2.8597 -0.3911 -2.0482 H 1 UNK 0.0314 21 H9 1.6988 -0.9080 -0.8165 H 1 UNK 0.0314 22 H10 3.6826 -0.2990 0.3598 H 1 UNK 0.0907 23 H11 3.5709 2.1256 -1.1484 H 1 UNK 0.2125 @BOND 1 1 2 1 2 1 10 1 3 2 3 1 4 2 7 1 5 3 4 1 6 3 8 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 2 12 1 14 3 13 1 15 4 14 1 16 4 15 1 17 7 16 1 18 7 17 1 19 8 18 1 20 8 19 1 21 9 20 1 22 9 21 1 23 10 22 1 24 11 23 1 @MOLECULE FDBF02345 23 23 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.6530 0.7390 -0.2470 C.ar 1 UNK -0.0504 2 C1 0.8690 0.2280 -1.2700 C.ar 1 UNK -0.0586 3 C2 -0.5130 0.1550 -1.1000 C.ar 1 UNK -0.0577 4 C3 -1.0950 0.5940 0.0900 C.ar 1 UNK -0.0391 5 C4 -0.2930 1.1060 1.1100 C.ar 1 UNK -0.0577 6 C5 1.0900 1.1790 0.9410 C.ar 1 UNK -0.0586 7 C6 -2.5730 0.5150 0.2720 C.3 1 UNK 0.0208 8 C7 -3.3740 1.3490 -0.7490 C.3 1 UNK -0.0532 9 O -4.4460 -1.0030 0.4110 O.co2 1 UNK -0.5492 10 C8 -3.1000 -0.9230 0.2330 C.2 1 UNK 0.0489 11 O1 -2.4010 -1.9110 0.0530 O.co2 1 UNK -0.5492 12 C9 3.1490 0.8190 -0.4310 C.3 1 UNK -0.0397 13 H 1.3039 -0.0950 -2.1484 H 1 UNK 0.0620 14 H1 -1.1060 -0.2240 -1.8548 H 1 UNK 0.0621 15 H2 -0.7229 1.4310 1.9901 H 1 UNK 0.0621 16 H3 1.6878 1.5567 1.6927 H 1 UNK 0.0620 17 H4 -2.7269 0.9302 1.2461 H 1 UNK 0.0406 18 H5 -3.2304 0.9459 -1.7297 H 1 UNK 0.0239 19 H6 -3.0334 2.3631 -0.7268 H 1 UNK 0.0239 20 H7 -4.4138 1.3165 -0.4987 H 1 UNK 0.0239 21 H8 3.4103 0.4405 -1.3971 H 1 UNK 0.0278 22 H9 3.6329 0.2349 0.3237 H 1 UNK 0.0278 23 H10 3.4643 1.8383 -0.3500 H 1 UNK 0.0278 @BOND 1 2 3 ar 2 2 1 ar 3 3 4 ar 4 8 7 1 5 12 1 1 6 1 6 ar 7 11 10 ar 8 4 7 1 9 4 5 ar 10 10 7 1 11 10 9 ar 12 6 5 ar 13 2 13 1 14 3 14 1 15 5 15 1 16 6 16 1 17 7 17 1 18 8 18 1 19 8 19 1 20 8 20 1 21 12 21 1 22 12 22 1 23 12 23 1 @MOLECULE FDBF02346 27 27 0 0 0 SMALL GASTEIGER @ATOM 1 O -7.0160 0.6310 2.4620 O.3 1 UNK -0.3769 2 C -8.3290 0.8640 2.9490 C.3 1 UNK 0.0369 3 O1 -4.5930 0.3280 0.7040 O.3 1 UNK -0.3688 4 C1 -5.2790 1.5550 1.0020 C.3 1 UNK 0.0901 5 C2 -6.7960 1.3000 1.2160 C.3 1 UNK 0.0891 6 C3 -7.4310 0.4440 0.1140 C.3 1 UNK 0.0044 7 C4 -6.5760 -0.7930 -0.1690 C.3 1 UNK 0.0810 8 C5 -5.1080 -0.4250 -0.3930 C.3 1 UNK 0.0745 9 O2 -7.0860 -1.4900 -1.3010 O.3 1 UNK -0.3894 10 C6 -4.6320 2.0810 2.2970 C.3 1 UNK -0.0336 11 C7 -5.0040 2.5940 -0.0990 C.3 1 UNK -0.0336 12 H -8.4606 0.3515 3.8790 H 1 UNK 0.0524 13 H1 -9.0424 0.5022 2.2383 H 1 UNK 0.0524 14 H2 -8.4736 1.9139 3.0967 H 1 UNK 0.0524 15 H3 -7.2547 2.2666 1.2003 H 1 UNK 0.0625 16 H4 -8.4055 0.1332 0.4281 H 1 UNK 0.0317 17 H5 -7.4982 1.0280 -0.7800 H 1 UNK 0.0317 18 H6 -6.6244 -1.4286 0.6904 H 1 UNK 0.0617 19 H7 -5.0266 0.1587 -1.2861 H 1 UNK 0.0586 20 H8 -4.5412 -1.3283 -0.4805 H 1 UNK 0.0586 21 H9 -7.0429 -0.9151 -2.0811 H 1 UNK 0.2099 22 H10 -3.5887 2.2507 2.1310 H 1 UNK 0.0258 23 H11 -4.7563 1.3588 3.0766 H 1 UNK 0.0258 24 H12 -5.1016 2.9989 2.5830 H 1 UNK 0.0258 25 H13 -5.4398 2.2631 -1.0185 H 1 UNK 0.0258 26 H14 -3.9477 2.7083 -0.2257 H 1 UNK 0.0258 27 H15 -5.4333 3.5331 0.1815 H 1 UNK 0.0258 @BOND 1 9 7 1 2 8 7 1 3 8 3 1 4 7 6 1 5 11 4 1 6 6 5 1 7 3 4 1 8 4 5 1 9 4 10 1 10 5 1 1 11 1 2 1 12 2 12 1 13 2 13 1 14 2 14 1 15 5 15 1 16 6 16 1 17 6 17 1 18 7 18 1 19 8 19 1 20 8 20 1 21 9 21 1 22 10 22 1 23 10 23 1 24 10 24 1 25 11 25 1 26 11 26 1 27 11 27 1 @MOLECULE FDBF02347 24 24 0 0 0 SMALL GASTEIGER @ATOM 1 O -4.5930 0.3280 0.7040 O.3 1 UNK -0.3430 2 C -5.2790 1.5550 1.0020 C.3 1 UNK 0.0671 3 C1 -6.7960 1.3000 1.2160 C.3 1 UNK -0.0217 4 C2 -7.4310 0.4440 0.1140 C.3 1 UNK -0.0195 5 C3 -6.5760 -0.7930 -0.1690 C.3 1 UNK 0.1059 6 C4 -5.1080 -0.4250 -0.3930 C.3 1 UNK 0.1829 7 O1 -7.0860 -1.4900 -1.3010 O.3 1 UNK -0.3868 8 C5 -4.6320 2.0810 2.2970 C.3 1 UNK -0.0360 9 C6 -5.0040 2.5940 -0.0990 C.3 1 UNK -0.0360 10 O2 -4.3330 -1.6160 -0.5550 O.3 1 UNK -0.3649 11 H -6.9269 0.7991 2.1524 H 1 UNK 0.0294 12 H1 -7.2824 2.2528 1.1955 H 1 UNK 0.0294 13 H2 -8.4055 0.1332 0.4281 H 1 UNK 0.0293 14 H3 -7.4982 1.0280 -0.7800 H 1 UNK 0.0293 15 H4 -6.6244 -1.4286 0.6904 H 1 UNK 0.0644 16 H5 -5.0456 0.1758 -1.2762 H 1 UNK 0.0935 17 H6 -7.0429 -0.9151 -2.0811 H 1 UNK 0.2100 18 H7 -3.5887 2.2507 2.1310 H 1 UNK 0.0257 19 H8 -4.7563 1.3588 3.0766 H 1 UNK 0.0257 20 H9 -5.1016 2.9989 2.5830 H 1 UNK 0.0257 21 H10 -5.4398 2.2631 -1.0185 H 1 UNK 0.0257 22 H11 -3.9477 2.7083 -0.2257 H 1 UNK 0.0257 23 H12 -5.4333 3.5331 0.1815 H 1 UNK 0.0257 24 H13 -4.3952 -2.1542 0.2496 H 1 UNK 0.2126 @BOND 1 7 5 1 2 10 6 1 3 6 5 1 4 6 1 1 5 5 4 1 6 9 2 1 7 4 3 1 8 1 2 1 9 2 3 1 10 2 8 1 11 3 11 1 12 3 12 1 13 4 13 1 14 4 14 1 15 5 15 1 16 6 16 1 17 7 17 1 18 8 18 1 19 8 19 1 20 8 20 1 21 9 21 1 22 9 22 1 23 9 23 1 24 10 24 1 @MOLECULE FDBF02349 26 26 0 0 0 SMALL GASTEIGER @ATOM 1 C 8.6710 1.3320 1.2000 C.3 1 UNK -0.0058 2 C1 5.6580 -0.7530 0.2810 C.ar 1 UNK -0.0613 3 C2 6.4560 0.2490 0.8340 C.ar 1 UNK -0.0548 4 C3 7.8310 0.2530 0.6000 C.ar 1 UNK -0.0022 5 C4 8.4080 -0.7440 -0.1880 C.ar 1 UNK 0.1203 6 C5 7.6090 -1.7450 -0.7410 C.ar 1 UNK -0.0199 7 C6 6.2340 -1.7490 -0.5070 C.ar 1 UNK -0.0583 8 O 9.7490 -0.7540 -0.4260 O.3 1 UNK -0.5065 9 C7 8.5250 2.6540 0.4870 C.2 1 UNK -0.0809 10 C8 9.4740 3.3600 -0.1550 C.2 1 UNK -0.0793 11 C9 10.8910 2.8530 -0.2150 C.3 1 UNK -0.0440 12 C10 9.2580 4.6760 -0.8470 C.3 1 UNK -0.0440 13 H 8.3819 1.4614 2.2220 H 1 UNK 0.0357 14 H1 9.6937 1.0301 1.1110 H 1 UNK 0.0357 15 H2 4.6408 -0.7571 0.4552 H 1 UNK 0.0618 16 H3 6.0291 0.9868 1.4158 H 1 UNK 0.0622 17 H4 8.0354 -2.4827 -1.3233 H 1 UNK 0.0654 18 H5 5.6429 -2.4890 -0.9170 H 1 UNK 0.0619 19 H6 10.1256 -1.4282 -0.9566 H 1 UNK 0.2921 20 H7 7.5798 3.0682 0.4924 H 1 UNK 0.0575 21 H8 11.4947 3.5455 -0.7635 H 1 UNK 0.0274 22 H9 10.9087 1.9006 -0.7023 H 1 UNK 0.0274 23 H10 11.2763 2.7527 0.7782 H 1 UNK 0.0274 24 H11 10.1810 5.0112 -1.2720 H 1 UNK 0.0274 25 H12 8.9082 5.3981 -0.1391 H 1 UNK 0.0274 26 H13 8.5310 4.5559 -1.6228 H 1 UNK 0.0274 @BOND 1 12 10 1 2 6 7 ar 3 6 5 ar 4 7 2 ar 5 8 5 1 6 11 10 1 7 5 4 ar 8 10 9 2 9 2 3 ar 10 9 1 1 11 4 3 ar 12 4 1 1 13 1 13 1 14 1 14 1 15 2 15 1 16 3 16 1 17 6 17 1 18 7 18 1 19 8 19 1 20 9 20 1 21 11 21 1 22 11 22 1 23 11 23 1 24 12 24 1 25 12 25 1 26 12 26 1 @MOLECULE FDBF02350 23 23 0 0 0 SMALL GASTEIGER @ATOM 1 O -4.5930 0.3280 0.7040 O.3 1 UNK -0.3714 2 C -5.2790 1.5550 1.0020 C.3 1 UNK 0.0642 3 C1 -6.7960 1.3000 1.2160 C.3 1 UNK -0.0219 4 C2 -7.4310 0.4440 0.1140 C.3 1 UNK -0.0221 5 C3 -6.5760 -0.7930 -0.1690 C.3 1 UNK 0.0786 6 C4 -5.1080 -0.4250 -0.3930 C.3 1 UNK 0.0743 7 O1 -7.0860 -1.4900 -1.3010 O.3 1 UNK -0.3895 8 C5 -4.6320 2.0810 2.2970 C.3 1 UNK -0.0361 9 C6 -5.0040 2.5940 -0.0990 C.3 1 UNK -0.0361 10 H -7.2981 2.2445 1.2435 H 1 UNK 0.0294 11 H1 -6.8991 0.7602 2.1341 H 1 UNK 0.0294 12 H2 -7.5132 1.0264 -0.7799 H 1 UNK 0.0292 13 H3 -8.3993 0.1261 0.4398 H 1 UNK 0.0292 14 H4 -6.6244 -1.4286 0.6904 H 1 UNK 0.0616 15 H5 -4.5354 -1.3225 -0.5000 H 1 UNK 0.0586 16 H6 -5.0392 0.1733 -1.2774 H 1 UNK 0.0586 17 H7 -7.0429 -0.9151 -2.0811 H 1 UNK 0.2099 18 H8 -4.8022 1.3829 3.0898 H 1 UNK 0.0257 19 H9 -5.0649 3.0251 2.5540 H 1 UNK 0.0257 20 H10 -3.5793 2.2004 2.1468 H 1 UNK 0.0257 21 H11 -5.4398 2.2631 -1.0185 H 1 UNK 0.0257 22 H12 -3.9477 2.7083 -0.2257 H 1 UNK 0.0257 23 H13 -5.4333 3.5331 0.1815 H 1 UNK 0.0257 @BOND 1 1 2 1 2 1 6 1 3 2 3 1 4 2 8 1 5 2 9 1 6 3 4 1 7 4 5 1 8 5 7 1 9 5 6 1 10 3 10 1 11 3 11 1 12 4 12 1 13 4 13 1 14 5 14 1 15 6 15 1 16 6 16 1 17 7 17 1 18 8 18 1 19 8 19 1 20 8 20 1 21 9 21 1 22 9 22 1 23 9 23 1 @MOLECULE FDBF02351 21 22 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.1710 -2.3620 0.8860 O.2 1 UNK -0.4217 2 C -0.7050 -1.8060 -0.0690 C.ar 1 UNK 0.1454 3 C1 -2.0700 -1.9970 0.1540 C.ar 1 UNK -0.0074 4 C2 -2.9850 -1.4540 -0.7400 C.ar 1 UNK -0.0553 5 C3 -2.5300 -0.7240 -1.8360 C.ar 1 UNK -0.0606 6 C4 -1.1570 -0.5420 -2.0460 C.ar 1 UNK -0.0475 7 C5 -0.2160 -1.0920 -1.1640 C.ar 1 UNK 0.0592 8 C6 1.2400 -0.9570 -1.3000 C.ar 1 UNK 0.1343 9 C7 2.0600 -1.4730 -0.3730 C.ar 1 UNK 0.0650 10 C8 1.5480 -2.2110 0.8030 C.ar 1 UNK 0.3408 11 O1 2.2920 -2.6750 1.6610 O.2 1 UNK -0.2451 12 O2 1.6620 -0.2680 -2.4160 O.3 1 UNK -0.5058 13 C9 -2.5470 -2.7710 1.3390 C.3 1 UNK -0.0362 14 H -3.9972 -1.5909 -0.5927 H 1 UNK 0.0621 15 H1 -3.2086 -0.3149 -2.4972 H 1 UNK 0.0618 16 H2 -0.8340 0.0038 -2.8602 H 1 UNK 0.0626 17 H3 3.0789 -1.3518 -0.4830 H 1 UNK 0.0726 18 H4 1.0338 0.0668 -3.0252 H 1 UNK 0.2922 19 H5 -1.7053 -3.1078 1.9073 H 1 UNK 0.0279 20 H6 -3.1151 -3.6153 1.0084 H 1 UNK 0.0279 21 H7 -3.1623 -2.1443 1.9502 H 1 UNK 0.0279 @BOND 1 1 2 ar 2 1 10 ar 3 2 3 ar 4 2 7 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 12 1 12 8 9 ar 13 9 10 ar 14 10 11 2 15 4 14 1 16 5 15 1 17 6 16 1 18 9 17 1 19 12 18 1 20 13 19 1 21 13 20 1 22 13 21 1 @MOLECULE FDBF02352 16 16 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.8370 -0.0280 -0.6290 O.2 1 UNK -0.2839 2 C 2.6850 0.2040 -0.2790 C.2 1 UNK 0.2228 3 C1 1.8720 -0.8010 0.4690 C.3 1 UNK 0.1800 4 C2 0.6170 -0.4700 0.8020 C.3 1 UNK 0.0499 5 N 0.0130 0.7420 0.4960 N.4 1 UNK -0.3529 6 C3 0.7710 1.6890 -0.1770 C.3 1 UNK 0.0081 7 C4 2.0370 1.5100 -0.5790 C.3 1 UNK 0.0049 8 O1 2.4250 -2.0170 0.7920 O.3 1 UNK -0.5022 9 C5 -1.3450 1.0390 0.9360 C.3 1 UNK 0.0114 10 H 0.0599 -1.1653 1.3228 H 1 UNK 0.0847 11 H1 0.3277 2.5978 -0.3832 H 1 UNK 0.0810 12 H2 2.5464 2.2542 -1.0807 H 1 UNK 0.0671 13 H3 3.3066 -2.2121 0.5416 H 1 UNK 0.2923 14 H4 -1.6230 2.0162 0.6003 H 1 UNK 0.0455 15 H5 -1.3897 1.0028 2.0045 H 1 UNK 0.0455 16 H6 -2.0189 0.3160 0.5261 H 1 UNK 0.0455 @BOND 1 1 2 2 2 7 2 1 3 7 6 1 4 2 3 1 5 6 5 1 6 3 8 1 7 3 4 1 8 5 4 1 9 5 9 1 10 4 10 1 11 6 11 1 12 7 12 1 13 8 13 1 14 9 14 1 15 9 15 1 16 9 16 1 @MOLECULE FDBF02353 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.8370 -0.0280 -0.6290 O.2 1 UNK -0.2884 2 C 2.6850 0.2040 -0.2790 C.2 1 UNK 0.2037 3 C1 1.8720 -0.8010 0.4690 C.2 1 UNK 0.1780 4 C2 0.6170 -0.4700 0.8020 C.2 1 UNK 0.0721 5 N 0.0130 0.7420 0.4960 N.2 1 UNK -0.2634 6 C3 0.7710 1.6890 -0.1770 C.2 1 UNK 0.0128 7 C4 2.0370 1.5100 -0.5790 C.3 1 UNK 0.0490 8 O1 2.4250 -2.0170 0.7920 O.2 1 UNK -0.5024 9 H 0.0599 -1.1653 1.3228 H 1 UNK 0.0868 10 H1 0.3277 2.5978 -0.3832 H 1 UNK 0.0787 11 H2 2.0552 1.6382 -1.6411 H 1 UNK 0.0404 12 H3 2.6007 2.2247 -0.0165 H 1 UNK 0.0404 13 H4 3.3066 -2.2121 0.5416 H 1 UNK 0.2923 @BOND 1 1 2 2 2 2 3 1 3 2 7 1 4 3 8 1 5 3 4 2 6 4 5 1 7 5 6 2 8 6 7 1 9 4 9 1 10 6 10 1 11 7 11 1 12 7 12 1 13 8 13 1 @MOLECULE FDBF02354 21 20 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.7640 0.5250 0.8630 C.3 1 UNK -0.0219 2 N 3.9660 0.0780 0.0440 N.4 1 UNK 0.2374 3 C1 4.0110 0.8630 -1.2600 C.3 1 UNK -0.0418 4 C2 5.2420 0.3340 0.8340 C.3 1 UNK -0.0418 5 C3 3.8480 -1.4080 -0.2630 C.3 1 UNK -0.0418 6 S 0.0150 0.8870 0.9920 S.3 1 UNK -0.1730 7 C4 1.4840 0.3550 0.0610 C.3 1 UNK 0.0309 8 H 2.8806 1.5554 1.1269 H 1 UNK 0.0823 9 H1 2.7028 -0.0759 1.7462 H 1 UNK 0.0823 10 H2 4.8561 0.5490 -1.8363 H 1 UNK 0.0778 11 H3 4.0944 1.9078 -1.0447 H 1 UNK 0.0778 12 H4 3.1141 0.6838 -1.8153 H 1 UNK 0.0778 13 H5 6.0872 0.0197 0.2580 H 1 UNK 0.0778 14 H6 5.2104 -0.2167 1.7508 H 1 UNK 0.0778 15 H7 5.3252 1.3790 1.0484 H 1 UNK 0.0778 16 H8 4.6936 -1.7215 -0.8389 H 1 UNK 0.0778 17 H9 2.9515 -1.5872 -0.8190 H 1 UNK 0.0778 18 H10 3.8159 -1.9600 0.6531 H 1 UNK 0.0778 19 H11 -1.0951 0.7119 0.2261 H 1 UNK 0.1018 20 H12 1.3734 -0.6776 -0.1969 H 1 UNK 0.0426 21 H13 1.5595 0.9683 -0.8125 H 1 UNK 0.0426 @BOND 1 3 2 1 2 5 2 1 3 2 4 1 4 2 1 1 5 7 1 1 6 7 6 1 7 1 8 1 8 1 9 1 9 3 10 1 10 3 11 1 11 3 12 1 12 4 13 1 13 4 14 1 14 4 15 1 15 5 16 1 16 5 17 1 17 5 18 1 18 6 19 1 19 7 20 1 20 7 21 1 @MOLECULE FDBF02355 31 33 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 0.2030 3 N -0.9550 1.2520 0.4040 N.am 1 UNK -0.2931 4 C1 -0.0670 0.0950 0.2420 C.3 1 UNK 0.0377 5 C2 1.3740 0.3890 0.6720 C.3 1 UNK 0.0672 6 N1 1.7940 1.6530 0.0500 N.am 1 UNK -0.2913 7 C3 3.1510 1.7660 -0.4740 C.3 1 UNK 0.0194 8 C4 3.4960 0.5750 -1.3550 C.3 1 UNK -0.0115 9 C5 3.2920 -0.7080 -0.5980 C.ar 1 UNK -0.0409 10 C6 2.2800 -0.7930 0.3760 C.ar 1 UNK -0.0223 11 C7 2.1120 -1.9960 1.0790 C.ar 1 UNK -0.0565 12 C8 2.9170 -3.1020 0.8010 C.ar 1 UNK -0.0614 13 C9 3.8980 -3.0200 -0.1820 C.ar 1 UNK -0.0615 14 C10 4.0840 -1.8290 -0.8820 C.ar 1 UNK -0.0582 15 C11 0.9760 2.7770 0.1580 C.2 1 UNK 0.2335 16 O1 1.3180 3.9240 -0.1310 O.2 1 UNK -0.2739 17 C12 -0.3590 2.5160 0.8290 C.3 1 UNK 0.0910 18 H -2.7367 0.2806 -0.0996 H 1 UNK 0.1253 19 H1 -0.0645 -0.1926 -0.7886 H 1 UNK 0.0486 20 H2 -0.4381 -0.6871 0.8709 H 1 UNK 0.0486 21 H3 1.4425 0.5193 1.7318 H 1 UNK 0.0566 22 H4 3.8396 1.8073 0.3439 H 1 UNK 0.0468 23 H5 3.2157 2.6564 -1.0638 H 1 UNK 0.0468 24 H6 4.5190 0.6461 -1.6606 H 1 UNK 0.0328 25 H7 2.8569 0.5791 -2.2132 H 1 UNK 0.0328 26 H8 1.3858 -2.0636 1.8091 H 1 UNK 0.0621 27 H9 2.7843 -3.9811 1.3250 H 1 UNK 0.0618 28 H10 4.4876 -3.8403 -0.3928 H 1 UNK 0.0618 29 H11 4.8094 -1.7723 -1.6139 H 1 UNK 0.0620 30 H12 -0.2120 2.4882 1.8885 H 1 UNK 0.0560 31 H13 -1.0264 3.3037 0.5478 H 1 UNK 0.0560 @BOND 1 1 2 2 2 2 3 am 3 3 4 1 4 3 17 1 5 4 5 1 6 5 6 1 7 5 10 1 8 6 7 1 9 6 15 am 10 7 8 1 11 8 9 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 16 2 19 15 17 1 20 2 18 1 21 4 19 1 22 4 20 1 23 5 21 1 24 7 22 1 25 7 23 1 26 8 24 1 27 8 25 1 28 11 26 1 29 12 27 1 30 13 28 1 31 14 29 1 32 17 30 1 33 17 31 1 @MOLECULE FDBF02356 26 27 0 0 0 SMALL GASTEIGER @ATOM 1 F -2.1110 -2.6630 -0.3500 F 1 UNK -0.2055 2 C -1.2470 -1.6500 -0.1970 C.3 1 UNK 0.1242 3 C1 -1.7060 -0.3490 -0.0260 C.3 1 UNK -0.0245 4 C2 -0.7990 0.7040 0.1330 C.3 1 UNK -0.0348 5 C3 0.5900 0.4820 0.1250 C.3 1 UNK 0.0529 6 N 1.5420 1.5160 0.2830 N.4 1 UNK -0.3461 7 C4 2.8900 1.2070 0.2600 C.3 1 UNK 0.0176 8 C5 3.4170 -0.0120 0.1000 C.3 1 UNK 0.0607 9 C6 2.4850 -1.1540 -0.0690 C.2 1 UNK 0.1983 10 O 2.8990 -2.2970 -0.2190 O.2 1 UNK -0.2865 11 C7 1.0300 -0.8510 -0.0510 C.3 1 UNK 0.0485 12 C8 0.1210 -1.9060 -0.2100 C.3 1 UNK -0.0136 13 O1 5.2330 -1.1910 -0.6770 O.co2 1 UNK -0.5445 14 C9 4.8740 -0.1490 0.1020 C.2 1 UNK 0.0767 15 O2 5.6360 0.5750 0.7180 O.co2 1 UNK -0.5445 16 C10 1.0700 2.8860 0.4650 C.3 1 UNK 0.0205 17 C11 0.9130 3.6000 -0.8620 C.3 1 UNK -0.0471 18 H -2.7204 -0.1592 -0.0163 H 1 UNK 0.0647 19 H1 -1.1564 1.6639 0.2588 H 1 UNK 0.0639 20 H2 3.5513 1.9905 0.3773 H 1 UNK 0.0817 21 H3 0.4654 -2.8706 -0.3364 H 1 UNK 0.0654 22 H4 0.1229 2.8643 0.9623 H 1 UNK 0.0489 23 H5 1.7941 3.4160 1.0478 H 1 UNK 0.0489 24 H6 0.1915 3.0847 -1.4611 H 1 UNK 0.0247 25 H7 1.8536 3.6163 -1.3717 H 1 UNK 0.0247 26 H8 0.5829 4.6032 -0.6904 H 1 UNK 0.0247 @BOND 1 17 16 1 2 13 14 ar 3 1 2 1 4 10 9 2 5 12 2 1 6 12 11 1 7 2 3 1 8 9 11 1 9 9 8 1 10 11 5 1 11 3 4 1 12 8 14 1 13 8 7 1 14 14 15 ar 15 5 4 1 16 5 6 1 17 7 6 1 18 6 16 1 19 3 18 1 20 4 19 1 21 7 20 1 22 12 21 1 23 16 22 1 24 16 23 1 25 17 24 1 26 17 25 1 27 17 26 1 @MOLECULE FDBF02358 10 9 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.1080 0.6050 1.3570 O.3 1 UNK -0.4539 2 C -1.3430 0.2280 1.8030 C.2 1 UNK 0.2952 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 0.1523 5 C2 2.1990 0.5760 1.8810 C.1 1 UNK -0.0647 6 C3 3.3010 0.3230 1.4760 C.1 1 UNK -0.1158 7 H -2.0599 0.0201 1.0903 H 1 UNK 0.1512 8 H1 0.6499 0.2862 3.2370 H 1 UNK 0.0838 9 H2 0.8069 1.9214 2.6362 H 1 UNK 0.0838 10 H3 4.2131 0.1136 1.1408 H 1 UNK 0.1229 @BOND 1 1 2 1 2 1 4 1 3 6 5 3 4 2 3 2 5 5 4 1 6 2 7 1 7 4 8 1 8 4 9 1 9 6 10 1 @MOLECULE FDBF02359 13 12 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.1080 0.6050 1.3570 O.3 1 UNK -0.4539 2 C -1.3430 0.2280 1.8030 C.2 1 UNK 0.2952 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 0.1525 5 C2 4.6480 0.0130 0.9870 C.3 1 UNK -0.0025 6 C3 2.1990 0.5760 1.8810 C.1 1 UNK -0.0616 7 C4 3.3010 0.3230 1.4760 C.1 1 UNK -0.1022 8 H -2.0599 0.0201 1.0903 H 1 UNK 0.1512 9 H1 0.6499 0.2862 3.2370 H 1 UNK 0.0838 10 H2 0.8069 1.9214 2.6362 H 1 UNK 0.0838 11 H3 5.2135 -0.4496 1.7687 H 1 UNK 0.0362 12 H4 5.1335 0.9165 0.6822 H 1 UNK 0.0362 13 H5 4.5800 -0.6541 0.1532 H 1 UNK 0.0362 @BOND 1 5 7 1 2 1 2 1 3 1 4 1 4 7 6 3 5 2 3 2 6 6 4 1 7 2 8 1 8 4 9 1 9 4 10 1 10 5 11 1 11 5 12 1 12 5 13 1 @MOLECULE FDBF02360 10 9 0 0 0 SMALL GASTEIGER @ATOM 1 N 4.7280 0.1790 -0.4580 N.4 1 UNK 0.2275 2 C 4.6480 0.0130 0.9870 C.3 1 UNK 0.0272 3 C1 2.1990 0.5760 1.8810 C.1 1 UNK -0.1140 4 C2 3.3010 0.3230 1.4760 C.1 1 UNK -0.0563 5 H 5.6724 -0.0419 -0.7738 H 1 UNK 0.2004 6 H1 4.5047 1.1438 -0.7023 H 1 UNK 0.2004 7 H2 4.0629 -0.4487 -0.9097 H 1 UNK 0.2004 8 H3 5.3504 0.6710 1.4545 H 1 UNK 0.0958 9 H4 4.8726 -1.0053 1.2269 H 1 UNK 0.0958 10 H5 1.2869 0.7854 2.2162 H 1 UNK 0.1230 @BOND 1 1 2 1 2 2 4 1 3 4 3 3 4 1 5 1 5 1 6 1 6 1 7 1 7 2 8 1 8 2 9 1 9 3 10 1 @MOLECULE FDBF02361 16 15 0 0 0 SMALL GASTEIGER @ATOM 1 N 4.7280 0.1790 -0.4580 N.4 1 UNK 0.2357 2 C 3.7820 -0.7120 -1.1330 C.3 1 UNK -0.0357 3 C1 3.8550 -0.5490 -2.6420 C.3 1 UNK -0.0245 4 C2 4.6480 0.0130 0.9870 C.3 1 UNK 0.0289 5 C3 2.1990 0.5760 1.8810 C.1 1 UNK -0.1140 6 C4 3.3010 0.3230 1.4760 C.1 1 UNK -0.0563 7 H 4.5068 1.1456 -0.6970 H 1 UNK 0.2023 8 H1 5.6731 -0.0530 -0.7635 H 1 UNK 0.2023 9 H2 4.0151 -1.7251 -0.8797 H 1 UNK 0.0811 10 H3 2.7924 -0.4612 -0.8125 H 1 UNK 0.0811 11 H4 4.8396 -0.7962 -2.9802 H 1 UNK 0.0281 12 H5 3.6324 0.4647 -2.9024 H 1 UNK 0.0281 13 H6 3.1444 -1.2007 -3.1059 H 1 UNK 0.0281 14 H7 5.3504 0.6710 1.4545 H 1 UNK 0.0959 15 H8 4.8726 -1.0053 1.2269 H 1 UNK 0.0959 16 H9 1.2869 0.7854 2.2162 H 1 UNK 0.1230 @BOND 1 3 2 1 2 2 1 1 3 1 4 1 4 4 6 1 5 6 5 3 6 1 7 1 7 1 8 1 8 2 9 1 9 2 10 1 10 3 11 1 11 3 12 1 12 3 13 1 13 4 14 1 14 4 15 1 15 5 16 1 @MOLECULE FDBF02362 20 21 0 0 0 SMALL GASTEIGER @ATOM 1 N -2.0700 -2.3710 -0.3710 N.4 1 UNK -0.3606 2 C -2.0850 -0.9970 -0.2840 C.3 1 UNK 0.0467 3 C1 -0.8590 -0.6080 0.2610 C.3 1 UNK 0.0031 4 C2 -0.1100 -1.7940 0.4950 C.3 1 UNK -0.0365 5 C3 -0.8810 -2.8620 0.0970 C.3 1 UNK 0.0027 6 C4 -0.6110 0.7650 0.4590 C.3 1 UNK -0.0108 7 C5 -1.5960 1.6950 0.1070 C.3 1 UNK 0.1208 8 C6 -2.8100 1.2770 -0.4350 C.3 1 UNK -0.0180 9 C7 -3.0790 -0.0790 -0.6410 C.3 1 UNK -0.0343 10 O -1.3640 3.0250 0.2970 O.3 1 UNK -0.4951 11 C8 -0.1020 3.3880 0.8540 C.3 1 UNK 0.0788 12 H -2.8082 -2.9212 -0.7196 H 1 UNK 0.1653 13 H1 0.8412 -1.8446 0.8921 H 1 UNK 0.0638 14 H2 -0.6107 -3.8569 0.1432 H 1 UNK 0.0807 15 H3 0.2864 1.0811 0.8588 H 1 UNK 0.0661 16 H4 -3.5218 1.9800 -0.6883 H 1 UNK 0.0655 17 H5 -3.9773 -0.3916 -1.0415 H 1 UNK 0.0639 18 H6 -0.0477 4.4522 0.9507 H 1 UNK 0.0660 19 H7 0.6827 3.0477 0.2111 H 1 UNK 0.0660 20 H8 0.0056 2.9363 1.8180 H 1 UNK 0.0660 @BOND 1 9 8 1 2 9 2 1 3 8 7 1 4 1 2 1 5 1 5 1 6 2 3 1 7 5 4 1 8 7 10 1 9 7 6 1 10 3 6 1 11 3 4 1 12 10 11 1 13 1 12 1 14 4 13 1 15 5 14 1 16 6 15 1 17 8 16 1 18 9 17 1 19 11 18 1 20 11 19 1 21 11 20 1 @MOLECULE FDBF02363 23 24 0 0 0 SMALL GASTEIGER @ATOM 1 N -2.0700 -2.3710 -0.3710 N.4 1 UNK -0.3604 2 C -2.0850 -0.9970 -0.2840 C.3 1 UNK 0.0469 3 C1 -0.8590 -0.6080 0.2610 C.3 1 UNK 0.0060 4 C2 -0.1100 -1.7940 0.4950 C.3 1 UNK -0.0253 5 C3 -0.8810 -2.8620 0.0970 C.3 1 UNK 0.0056 6 C4 -0.6110 0.7650 0.4590 C.3 1 UNK -0.0105 7 C5 -1.5960 1.6950 0.1070 C.3 1 UNK 0.1208 8 C6 -2.8100 1.2770 -0.4350 C.3 1 UNK -0.0180 9 C7 -3.0790 -0.0790 -0.6410 C.3 1 UNK -0.0343 10 C8 1.2500 -1.8780 1.0630 C.3 1 UNK -0.0377 11 O -1.3640 3.0250 0.2970 O.3 1 UNK -0.4951 12 C9 -0.1020 3.3880 0.8540 C.3 1 UNK 0.0788 13 H -2.8082 -2.9212 -0.7196 H 1 UNK 0.1653 14 H1 -0.6107 -3.8569 0.1432 H 1 UNK 0.0810 15 H2 0.2864 1.0811 0.8588 H 1 UNK 0.0661 16 H3 -3.5218 1.9800 -0.6883 H 1 UNK 0.0655 17 H4 -3.9773 -0.3916 -1.0415 H 1 UNK 0.0639 18 H5 1.5505 -2.9034 1.1189 H 1 UNK 0.0278 19 H6 1.2537 -1.4513 2.0442 H 1 UNK 0.0278 20 H7 1.9316 -1.3402 0.4376 H 1 UNK 0.0278 21 H8 -0.0477 4.4522 0.9507 H 1 UNK 0.0660 22 H9 0.6827 3.0477 0.2111 H 1 UNK 0.0660 23 H10 0.0056 2.9363 1.8180 H 1 UNK 0.0660 @BOND 1 9 8 1 2 9 2 1 3 8 7 1 4 1 2 1 5 1 5 1 6 2 3 1 7 5 4 1 8 7 11 1 9 7 6 1 10 3 6 1 11 3 4 1 12 11 12 1 13 4 10 1 14 1 13 1 15 5 14 1 16 6 15 1 17 8 16 1 18 9 17 1 19 10 18 1 20 10 19 1 21 10 20 1 22 12 21 1 23 12 22 1 24 12 23 1 @MOLECULE FDBF02364 29 30 0 0 0 SMALL GASTEIGER @ATOM 1 N -2.0700 -2.3710 -0.3710 N.4 1 UNK -0.3604 2 C -2.0850 -0.9970 -0.2840 C.3 1 UNK 0.0467 3 C1 -0.8590 -0.6080 0.2610 C.3 1 UNK 0.0029 4 C2 -0.1100 -1.7940 0.4950 C.3 1 UNK -0.0209 5 C3 -0.8810 -2.8620 0.0970 C.3 1 UNK 0.0060 6 C4 -0.6110 0.7650 0.4590 C.3 1 UNK -0.0523 7 C5 -1.5960 1.6950 0.1070 C.3 1 UNK -0.0611 8 C6 -2.8100 1.2770 -0.4350 C.3 1 UNK -0.0598 9 C7 -3.0790 -0.0790 -0.6410 C.3 1 UNK -0.0378 10 C8 1.2500 -1.8780 1.0630 C.3 1 UNK -0.0101 11 O 3.7270 0.6740 0.6110 O.2 1 UNK -0.2761 12 C9 3.0270 0.5420 -0.3900 C.2 1 UNK 0.2099 13 N1 2.3450 -0.6100 -0.7550 N.am 1 UNK -0.3152 14 C10 2.8460 1.6580 -1.3840 C.3 1 UNK 0.0121 15 C11 2.3740 -1.8250 0.0150 C.3 1 UNK 0.0156 16 H -2.8082 -2.9212 -0.7196 H 1 UNK 0.1653 17 H1 -0.6107 -3.8569 0.1432 H 1 UNK 0.0810 18 H2 0.2864 1.0811 0.8588 H 1 UNK 0.0624 19 H3 -1.4213 2.7019 0.2505 H 1 UNK 0.0618 20 H4 -3.5218 1.9800 -0.6883 H 1 UNK 0.0618 21 H5 -3.9773 -0.3916 -1.0415 H 1 UNK 0.0638 22 H6 1.3826 -1.0594 1.7392 H 1 UNK 0.0329 23 H7 1.3238 -2.8300 1.5458 H 1 UNK 0.0329 24 H8 1.8138 -0.5952 -1.5838 H 1 UNK 0.1487 25 H9 2.2021 1.3314 -2.1736 H 1 UNK 0.0322 26 H10 3.7974 1.9319 -1.7899 H 1 UNK 0.0322 27 H11 2.4099 2.5039 -0.8950 H 1 UNK 0.0322 28 H12 3.3164 -1.8917 0.5173 H 1 UNK 0.0465 29 H13 2.2321 -2.6436 -0.6593 H 1 UNK 0.0465 @BOND 1 14 12 1 2 13 12 am 3 13 15 1 4 9 8 1 5 9 2 1 6 8 7 1 7 12 11 2 8 1 2 1 9 1 5 1 10 2 3 1 11 15 10 1 12 5 4 1 13 7 6 1 14 3 6 1 15 3 4 1 16 4 10 1 17 1 16 1 18 5 17 1 19 6 18 1 20 7 19 1 21 8 20 1 22 9 21 1 23 10 22 1 24 10 23 1 25 13 24 1 26 14 25 1 27 14 26 1 28 14 27 1 29 15 28 1 30 15 29 1 @MOLECULE FDBF02365 20 20 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.8050 4.2520 1.4560 C.3 1 UNK 0.0004 2 O 1.5760 1.5850 2.1880 O.2 1 UNK -0.2685 3 C1 1.9610 2.0800 1.1320 C.2 1 UNK 0.2637 4 N 1.6390 3.3600 0.6960 N.am 1 UNK -0.3131 5 N1 3.2640 1.8970 -0.8890 N.ar 1 UNK -0.2471 6 C2 2.8550 1.2930 0.2440 C.ar 1 UNK 0.1433 7 C3 3.2430 0.0120 0.5700 C.ar 1 UNK 0.0583 8 N2 4.0540 -0.7120 -0.2270 N.ar 1 UNK -0.2564 9 C4 4.4630 -0.1090 -1.3610 C.ar 1 UNK 0.0563 10 C5 4.0750 1.1730 -1.6860 C.ar 1 UNK 0.0494 11 C6 5.3610 -0.8790 -2.2650 C.3 1 UNK -0.0209 12 H 0.6956 5.1756 0.9269 H 1 UNK 0.0426 13 H1 1.2563 4.4377 2.4082 H 1 UNK 0.0426 14 H2 -0.1573 3.8062 1.5982 H 1 UNK 0.0426 15 H3 1.9962 3.6685 -0.1680 H 1 UNK 0.1487 16 H4 2.9028 -0.4056 1.4503 H 1 UNK 0.0853 17 H5 4.4156 1.5912 -2.5659 H 1 UNK 0.0848 18 H6 5.6040 -0.2823 -3.1193 H 1 UNK 0.0293 19 H7 4.8658 -1.7725 -2.5832 H 1 UNK 0.0293 20 H8 6.2586 -1.1356 -1.7422 H 1 UNK 0.0293 @BOND 1 11 9 1 2 10 9 ar 3 10 5 ar 4 9 8 ar 5 5 6 ar 6 8 7 ar 7 6 7 ar 8 6 3 1 9 4 3 am 10 4 1 1 11 3 2 2 12 1 12 1 13 1 13 1 14 1 14 1 15 4 15 1 16 7 16 1 17 10 17 1 18 11 18 1 19 11 19 1 20 11 20 1 @MOLECULE FDBF02366 23 23 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.4580 4.6640 0.6890 C.3 1 UNK -0.0495 2 C1 0.8050 4.2520 1.4560 C.3 1 UNK 0.0091 3 O 1.5760 1.5850 2.1880 O.2 1 UNK -0.2685 4 C2 1.9610 2.0800 1.1320 C.2 1 UNK 0.2639 5 N 1.6390 3.3600 0.6960 N.am 1 UNK -0.3103 6 N1 3.2640 1.8970 -0.8890 N.ar 1 UNK -0.2471 7 C3 2.8550 1.2930 0.2440 C.ar 1 UNK 0.1433 8 C4 3.2430 0.0120 0.5700 C.ar 1 UNK 0.0583 9 N2 4.0540 -0.7120 -0.2270 N.ar 1 UNK -0.2564 10 C5 4.4630 -0.1090 -1.3610 C.ar 1 UNK 0.0563 11 C6 4.0750 1.1730 -1.6860 C.ar 1 UNK 0.0494 12 C7 5.3610 -0.8790 -2.2650 C.3 1 UNK -0.0209 13 H -1.0430 5.3249 1.2939 H 1 UNK 0.0245 14 H1 -1.0328 3.7926 0.4542 H 1 UNK 0.0245 15 H2 -0.1791 5.1619 -0.2161 H 1 UNK 0.0245 16 H3 0.5132 3.7624 2.3615 H 1 UNK 0.0459 17 H4 1.3704 5.1383 1.6554 H 1 UNK 0.0459 18 H5 1.9962 3.6685 -0.1680 H 1 UNK 0.1490 19 H6 2.9028 -0.4056 1.4503 H 1 UNK 0.0853 20 H7 4.4156 1.5912 -2.5659 H 1 UNK 0.0848 21 H8 5.6040 -0.2823 -3.1193 H 1 UNK 0.0293 22 H9 4.8658 -1.7725 -2.5832 H 1 UNK 0.0293 23 H10 6.2586 -1.1356 -1.7422 H 1 UNK 0.0293 @BOND 1 12 10 1 2 11 10 ar 3 11 6 ar 4 10 9 ar 5 6 7 ar 6 9 8 ar 7 7 8 ar 8 7 4 1 9 1 2 1 10 5 4 am 11 5 2 1 12 4 3 2 13 1 13 1 14 1 14 1 15 1 15 1 16 2 16 1 17 2 17 1 18 5 18 1 19 8 19 1 20 11 20 1 21 12 21 1 22 12 22 1 23 12 23 1 @MOLECULE FDBF02367 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 N 3.2640 1.8970 -0.8890 N.ar 1 UNK -0.2600 2 C 2.8550 1.2930 0.2440 C.ar 1 UNK 0.0457 3 C1 3.2430 0.0120 0.5700 C.ar 1 UNK 0.0459 4 N1 4.0540 -0.7120 -0.2270 N.ar 1 UNK -0.2572 5 C2 4.4630 -0.1090 -1.3610 C.ar 1 UNK 0.0562 6 C3 4.0750 1.1730 -1.6860 C.ar 1 UNK 0.0486 7 C4 5.3610 -0.8790 -2.2650 C.3 1 UNK -0.0209 8 H 2.2319 1.8058 0.8873 H 1 UNK 0.0845 9 H1 2.9028 -0.4056 1.4503 H 1 UNK 0.0845 10 H2 4.4156 1.5912 -2.5659 H 1 UNK 0.0848 11 H3 5.5472 -1.8451 -1.8445 H 1 UNK 0.0293 12 H4 6.2870 -0.3551 -2.3788 H 1 UNK 0.0293 13 H5 4.8942 -0.9902 -3.2214 H 1 UNK 0.0293 @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 2 8 1 9 3 9 1 10 6 10 1 11 7 11 1 12 7 12 1 13 7 13 1 @MOLECULE FDBF02368 25 26 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.6910 0.1220 1.2140 C.3 1 UNK -0.0573 2 N -3.1860 0.7000 -1.4350 N.4 1 UNK 0.2354 3 C1 -1.8030 0.3360 -1.0500 C.3 1 UNK -0.0290 4 C2 -1.7640 -0.4240 0.2950 C.3 1 UNK -0.0004 5 C3 -3.1750 -0.3910 0.9260 C.3 1 UNK -0.0241 6 C4 -3.6840 1.0590 0.9870 C.3 1 UNK -0.0091 7 C5 -3.7150 1.6500 -0.4320 C.3 1 UNK -0.0316 8 C6 -4.1110 -1.1510 -0.0320 C.3 1 UNK -0.0091 9 C7 -4.0270 -0.5160 -1.4310 C.3 1 UNK -0.0316 10 H 0.2583 0.0726 0.7228 H 1 UNK 0.0234 11 H1 -0.6593 -0.4606 2.1109 H 1 UNK 0.0234 12 H2 -0.9140 1.1398 1.4575 H 1 UNK 0.0234 13 H3 -3.1933 1.1208 -2.3641 H 1 UNK 0.2033 14 H4 -1.2217 1.2298 -0.9599 H 1 UNK 0.0817 15 H5 -1.4047 -0.3065 -1.8072 H 1 UNK 0.0817 16 H6 -1.4956 -1.4459 0.1259 H 1 UNK 0.0352 17 H7 -3.1491 -0.8152 1.9080 H 1 UNK 0.0309 18 H8 -4.6704 1.0739 1.4014 H 1 UNK 0.0320 19 H9 -3.0305 1.6414 1.6023 H 1 UNK 0.0320 20 H10 -4.7262 1.8923 -0.6842 H 1 UNK 0.0814 21 H11 -3.0962 2.5228 -0.4421 H 1 UNK 0.0814 22 H12 -3.8116 -2.1768 -0.0860 H 1 UNK 0.0320 23 H13 -5.1169 -1.0950 0.3284 H 1 UNK 0.0320 24 H14 -3.6076 -1.2289 -2.1098 H 1 UNK 0.0814 25 H15 -5.0161 -0.2361 -1.7280 H 1 UNK 0.0814 @BOND 1 2 9 1 2 2 3 1 3 2 7 1 4 9 8 1 5 3 4 1 6 7 6 1 7 8 5 1 8 4 5 1 9 4 1 1 10 5 6 1 11 1 10 1 12 1 11 1 13 1 12 1 14 2 13 1 15 3 14 1 16 3 15 1 17 4 16 1 18 5 17 1 19 6 18 1 20 6 19 1 21 7 20 1 22 7 21 1 23 8 22 1 24 8 23 1 25 9 24 1 26 9 25 1 @MOLECULE FDBF02369 11 10 0 0 0 SMALL GASTEIGER @ATOM 1 N 7.6920 -0.9300 -0.1490 N.3 1 UNK -0.2439 2 O 9.9150 -2.1150 1.0590 O.2 1 UNK -0.2782 3 C 9.3550 -2.7470 0.1780 C.2 1 UNK 0.2135 4 N1 8.2900 -2.2730 -0.4920 N.am 1 UNK -0.2538 5 C1 6.2540 -1.0700 0.1360 C.3 1 UNK 0.0021 6 H 7.8189 -0.2940 -0.9363 H 1 UNK 0.1439 7 H1 9.7138 -3.6842 -0.0628 H 1 UNK 0.1264 8 H2 7.8945 -2.8094 -1.2166 H 1 UNK 0.1687 9 H3 6.1173 -1.7368 0.9616 H 1 UNK 0.0405 10 H4 5.7562 -1.4627 -0.7259 H 1 UNK 0.0405 11 H5 5.8437 -0.1122 0.3793 H 1 UNK 0.0405 @BOND 1 4 1 1 2 4 3 am 3 1 5 1 4 3 2 2 5 1 6 1 6 3 7 1 7 4 8 1 8 5 9 1 9 5 10 1 10 5 11 1 @MOLECULE FDBF02370 25 24 0 0 0 SMALL GASTEIGER @ATOM 1 O 6.8910 -6.1630 -0.3440 O.3 1 UNK -0.4537 2 C 7.7710 -5.2620 -0.7930 C.2 1 UNK 0.4000 3 O1 7.6720 -4.6850 -1.8650 O.2 1 UNK -0.2265 4 N 8.7720 -5.0800 0.0880 N.am 1 UNK -0.2806 5 C1 5.8050 -6.3580 -1.2590 C.3 1 UNK 0.0833 6 C2 11.1390 -4.5750 0.4410 C.3 1 UNK -0.0221 7 C3 10.9790 -4.6440 1.9720 C.3 1 UNK -0.0586 8 C4 11.5020 -5.9760 -0.0880 C.3 1 UNK -0.0586 9 C5 12.2760 -3.6010 0.0800 C.3 1 UNK -0.0586 10 C6 9.8190 -4.1220 -0.2220 C.3 1 UNK 0.0196 11 H 8.7943 -5.5889 0.9305 H 1 UNK 0.1520 12 H1 5.1284 -7.0844 -0.8598 H 1 UNK 0.0661 13 H2 6.1866 -6.7035 -2.1970 H 1 UNK 0.0661 14 H3 5.2894 -5.4316 -1.4032 H 1 UNK 0.0661 15 H4 10.1882 -5.3216 2.2178 H 1 UNK 0.0235 16 H5 10.7453 -3.6708 2.3504 H 1 UNK 0.0235 17 H6 11.8924 -4.9875 2.4109 H 1 UNK 0.0235 18 H7 11.6152 -5.9375 -1.1513 H 1 UNK 0.0235 19 H8 10.7228 -6.6650 0.1630 H 1 UNK 0.0235 20 H9 12.4201 -6.2984 0.3569 H 1 UNK 0.0235 21 H10 12.3832 -3.5565 -0.9837 H 1 UNK 0.0235 22 H11 13.1909 -3.9432 0.5167 H 1 UNK 0.0235 23 H12 12.0438 -2.6266 0.4562 H 1 UNK 0.0235 24 H13 9.5436 -3.1581 0.1522 H 1 UNK 0.0468 25 H14 9.9513 -4.0666 -1.2823 H 1 UNK 0.0468 @BOND 1 3 2 2 2 5 1 1 3 2 1 1 4 2 4 am 5 10 4 1 6 10 6 1 7 8 6 1 8 9 6 1 9 6 7 1 10 4 11 1 11 5 12 1 12 5 13 1 13 5 14 1 14 7 15 1 15 7 16 1 16 7 17 1 17 8 18 1 18 8 19 1 19 8 20 1 20 9 21 1 21 9 22 1 22 9 23 1 23 10 24 1 24 10 25 1 @MOLECULE FDBF02371 21 20 0 0 0 SMALL GASTEIGER @ATOM 1 C 11.1390 -4.5750 0.4410 C.3 1 UNK -0.0295 2 C1 10.9790 -4.6440 1.9720 C.3 1 UNK -0.0596 3 C2 11.5020 -5.9760 -0.0880 C.3 1 UNK -0.0596 4 C3 12.2760 -3.6010 0.0800 C.3 1 UNK -0.0596 5 O 9.9150 -2.1150 1.0590 O.2 1 UNK -0.2760 6 C4 9.3550 -2.7470 0.1780 C.2 1 UNK 0.2110 7 N 8.2900 -2.2730 -0.4920 N.am 1 UNK -0.3293 8 C5 9.8190 -4.1220 -0.2220 C.3 1 UNK 0.0286 9 H 10.1882 -5.3216 2.2178 H 1 UNK 0.0235 10 H1 10.7453 -3.6708 2.3504 H 1 UNK 0.0235 11 H2 11.8924 -4.9875 2.4109 H 1 UNK 0.0235 12 H3 11.6152 -5.9375 -1.1513 H 1 UNK 0.0235 13 H4 10.7228 -6.6650 0.1630 H 1 UNK 0.0235 14 H5 12.4201 -6.2984 0.3569 H 1 UNK 0.0235 15 H6 12.3832 -3.5565 -0.9837 H 1 UNK 0.0235 16 H7 13.1909 -3.9432 0.5167 H 1 UNK 0.0235 17 H8 12.0438 -2.6266 0.4562 H 1 UNK 0.0235 18 H9 7.8690 -2.8175 -1.1959 H 1 UNK 0.1449 19 H10 7.9312 -1.3814 -0.2787 H 1 UNK 0.1449 20 H11 9.9582 -4.1315 -1.2829 H 1 UNK 0.0363 21 H12 9.0642 -4.8044 0.1091 H 1 UNK 0.0363 @BOND 1 7 6 am 2 8 6 1 3 8 1 1 4 3 1 1 5 4 1 1 6 6 5 2 7 1 2 1 8 2 9 1 9 2 10 1 10 2 11 1 11 3 12 1 12 3 13 1 13 3 14 1 14 4 15 1 15 4 16 1 16 4 17 1 17 7 18 1 18 7 19 1 19 8 20 1 20 8 21 1 @MOLECULE FDBF02372 11 10 0 0 0 SMALL GASTEIGER @ATOM 1 N 7.6920 -0.9300 -0.1490 N.3 1 UNK -0.2544 2 O 9.9150 -2.1150 1.0590 O.2 1 UNK -0.2748 3 C 9.3550 -2.7470 0.1780 C.2 1 UNK 0.2232 4 N1 8.2900 -2.2730 -0.4920 N.am 1 UNK -0.2538 5 C1 9.8190 -4.1220 -0.2220 C.3 1 UNK 0.0134 6 H 6.8976 -0.7451 -0.7615 H 1 UNK 0.1405 7 H1 8.3954 -0.2023 -0.2755 H 1 UNK 0.1405 8 H2 7.8945 -2.8094 -1.2166 H 1 UNK 0.1687 9 H3 9.1946 -4.4949 -1.0068 H 1 UNK 0.0323 10 H4 9.7611 -4.7775 0.6217 H 1 UNK 0.0323 11 H5 10.8312 -4.0711 -0.5652 H 1 UNK 0.0323 @BOND 1 4 1 1 2 4 3 am 3 5 3 1 4 3 2 2 5 1 6 1 6 1 7 1 7 4 8 1 8 5 9 1 9 5 10 1 10 5 11 1 @MOLECULE FDBF02373 14 13 0 0 0 SMALL GASTEIGER @ATOM 1 C 7.9330 0.0270 -1.2390 C.3 1 UNK 0.0048 2 N 7.6920 -0.9300 -0.1490 N.3 1 UNK -0.2334 3 O 9.9150 -2.1150 1.0590 O.2 1 UNK -0.2782 4 C1 9.3550 -2.7470 0.1780 C.2 1 UNK 0.2136 5 N1 8.2900 -2.2730 -0.4920 N.am 1 UNK -0.2514 6 C2 6.2540 -1.0700 0.1360 C.3 1 UNK 0.0048 7 H 8.9848 0.1044 -1.4196 H 1 UNK 0.0407 8 H1 7.5469 0.9861 -0.9634 H 1 UNK 0.0407 9 H2 7.4427 -0.3131 -2.1272 H 1 UNK 0.0407 10 H3 9.7138 -3.6842 -0.0628 H 1 UNK 0.1264 11 H4 7.8945 -2.8094 -1.2166 H 1 UNK 0.1689 12 H5 5.8433 -0.1119 0.3773 H 1 UNK 0.0407 13 H6 6.1174 -1.7351 0.9629 H 1 UNK 0.0407 14 H7 5.7565 -1.4647 -0.7252 H 1 UNK 0.0407 @BOND 1 1 2 1 2 5 2 1 3 5 4 am 4 2 6 1 5 4 3 2 6 1 7 1 7 1 8 1 8 1 9 1 9 4 10 1 10 5 11 1 11 6 12 1 12 6 13 1 13 6 14 1 @MOLECULE FDBF02374 14 13 0 0 0 SMALL GASTEIGER @ATOM 1 N 7.6920 -0.9300 -0.1490 N.3 1 UNK -0.2437 2 O 9.9150 -2.1150 1.0590 O.2 1 UNK -0.2748 3 C 9.3550 -2.7470 0.1780 C.2 1 UNK 0.2234 4 N1 8.2900 -2.2730 -0.4920 N.am 1 UNK -0.2514 5 C1 6.2540 -1.0700 0.1360 C.3 1 UNK 0.0021 6 C2 9.8190 -4.1220 -0.2220 C.3 1 UNK 0.0134 7 H 7.8189 -0.2940 -0.9363 H 1 UNK 0.1439 8 H1 7.8945 -2.8094 -1.2166 H 1 UNK 0.1689 9 H2 6.1173 -1.7368 0.9616 H 1 UNK 0.0405 10 H3 5.7562 -1.4627 -0.7259 H 1 UNK 0.0405 11 H4 5.8437 -0.1122 0.3793 H 1 UNK 0.0405 12 H5 9.1946 -4.4949 -1.0068 H 1 UNK 0.0323 13 H6 9.7611 -4.7775 0.6217 H 1 UNK 0.0323 14 H7 10.8312 -4.0711 -0.5652 H 1 UNK 0.0323 @BOND 1 4 1 1 2 4 3 am 3 6 3 1 4 1 5 1 5 3 2 2 6 1 7 1 7 4 8 1 8 5 9 1 9 5 10 1 10 5 11 1 11 6 12 1 12 6 13 1 13 6 14 1 @MOLECULE FDBF02375 21 21 0 0 0 SMALL GASTEIGER @ATOM 1 C 7.9330 0.0270 -1.2390 C.3 1 UNK 0.0387 2 C1 7.8150 1.4460 -0.6970 C.ar 1 UNK -0.0320 3 C2 6.6030 2.1360 -0.7860 C.ar 1 UNK -0.0573 4 C3 6.5090 3.4500 -0.3230 C.ar 1 UNK -0.0615 5 C4 7.6290 4.0770 0.2340 C.ar 1 UNK -0.0617 6 C5 8.8280 3.3710 0.3570 C.ar 1 UNK -0.0615 7 C6 8.9240 2.0580 -0.1100 C.ar 1 UNK -0.0573 8 N 7.6920 -0.9300 -0.1490 N.3 1 UNK -0.2365 9 O 9.9150 -2.1150 1.0590 O.2 1 UNK -0.2782 10 C7 9.3550 -2.7470 0.1780 C.2 1 UNK 0.2135 11 N1 8.2900 -2.2730 -0.4920 N.am 1 UNK -0.2532 12 H 8.9150 -0.1235 -1.6364 H 1 UNK 0.0490 13 H1 7.2106 -0.1224 -2.0140 H 1 UNK 0.0490 14 H2 5.7759 1.6735 -1.1947 H 1 UNK 0.0621 15 H3 5.6136 3.9586 -0.3916 H 1 UNK 0.0618 16 H4 7.5695 5.0568 0.5526 H 1 UNK 0.0618 17 H5 9.6467 3.8215 0.7949 H 1 UNK 0.0618 18 H6 9.8130 1.5414 -0.0213 H 1 UNK 0.0621 19 H7 6.6871 -1.0347 -0.0087 H 1 UNK 0.1446 20 H8 9.7138 -3.6842 -0.0628 H 1 UNK 0.1264 21 H9 7.8945 -2.8094 -1.2166 H 1 UNK 0.1687 @BOND 1 1 2 1 2 1 8 1 3 3 2 ar 4 3 4 ar 5 2 7 ar 6 11 8 1 7 11 10 am 8 4 5 ar 9 7 6 ar 10 10 9 2 11 5 6 ar 12 1 12 1 13 1 13 1 14 3 14 1 15 4 15 1 16 5 16 1 17 6 17 1 18 7 18 1 19 8 19 1 20 10 20 1 21 11 21 1 @MOLECULE FDBF02376 27 28 0 0 0 SMALL GASTEIGER @ATOM 1 N 8.6440 6.0540 1.2600 N.ar 1 UNK -0.2550 2 C 7.5600 5.4850 0.6900 C.ar 1 UNK 0.0710 3 C1 6.3830 6.2220 0.5290 C.ar 1 UNK -0.0357 4 C2 6.3480 7.5560 0.9410 C.ar 1 UNK -0.0583 5 C3 7.4900 8.1270 1.5070 C.ar 1 UNK -0.0436 6 C4 8.6360 7.3420 1.6620 C.ar 1 UNK 0.0283 7 C5 7.9330 0.0270 -1.2390 C.3 1 UNK -0.0094 8 C6 7.8150 1.4460 -0.6970 C.ar 1 UNK -0.0030 9 C7 6.6030 2.1360 -0.7860 C.ar 1 UNK -0.0529 10 C8 6.5090 3.4500 -0.3230 C.ar 1 UNK -0.0521 11 C9 7.6290 4.0770 0.2340 C.ar 1 UNK 0.0004 12 C10 8.8280 3.3710 0.3570 C.ar 1 UNK -0.0521 13 C11 8.9240 2.0580 -0.1100 C.ar 1 UNK -0.0529 14 N1 7.6920 -0.9300 -0.1490 N.4 1 UNK 0.2218 15 H 5.5478 5.7844 0.1096 H 1 UNK 0.0639 16 H1 5.4872 8.1140 0.8284 H 1 UNK 0.0619 17 H2 7.4877 9.1146 1.8065 H 1 UNK 0.0633 18 H3 9.4828 7.7508 2.0873 H 1 UNK 0.0830 19 H4 8.9150 -0.1235 -1.6364 H 1 UNK 0.0866 20 H5 7.2106 -0.1224 -2.0140 H 1 UNK 0.0866 21 H6 5.7759 1.6735 -1.1947 H 1 UNK 0.0622 22 H7 5.6136 3.9586 -0.3916 H 1 UNK 0.0624 23 H8 9.6467 3.8215 0.7949 H 1 UNK 0.0624 24 H9 9.8130 1.5414 -0.0213 H 1 UNK 0.0622 25 H10 8.3816 -0.7859 0.5886 H 1 UNK 0.1997 26 H11 7.7718 -1.8814 -0.5080 H 1 UNK 0.1997 27 H12 6.7554 -0.7865 0.2285 H 1 UNK 0.1997 @BOND 1 7 8 1 2 7 14 1 3 9 8 ar 4 9 10 ar 5 8 13 ar 6 10 11 ar 7 13 12 ar 8 11 12 ar 9 11 2 1 10 3 2 ar 11 3 4 ar 12 2 1 ar 13 4 5 ar 14 1 6 ar 15 5 6 ar 16 3 15 1 17 4 16 1 18 5 17 1 19 6 18 1 20 7 19 1 21 7 20 1 22 9 21 1 23 10 22 1 24 12 23 1 25 13 24 1 26 14 25 1 27 14 26 1 28 14 27 1 @MOLECULE FDBF02377 23 22 0 0 0 SMALL GASTEIGER @ATOM 1 O 9.9150 -2.1150 1.0590 O.2 1 UNK -0.2745 2 C 9.3550 -2.7470 0.1780 C.2 1 UNK 0.2268 3 N 8.2900 -2.2730 -0.4920 N.am 1 UNK -0.2536 4 N1 7.6920 -0.9300 -0.1490 N.3 1 UNK -0.2544 5 C1 11.1390 -4.5750 0.4410 C.3 1 UNK -0.0294 6 C2 10.9790 -4.6440 1.9720 C.3 1 UNK -0.0596 7 C3 11.5020 -5.9760 -0.0880 C.3 1 UNK -0.0596 8 C4 12.2760 -3.6010 0.0800 C.3 1 UNK -0.0596 9 C5 9.8190 -4.1220 -0.2220 C.3 1 UNK 0.0301 10 H 7.8945 -2.8094 -1.2166 H 1 UNK 0.1687 11 H1 8.2171 -0.5099 0.6180 H 1 UNK 0.1405 12 H2 6.7192 -1.0528 0.1320 H 1 UNK 0.1405 13 H3 10.1882 -5.3216 2.2178 H 1 UNK 0.0235 14 H4 10.7453 -3.6708 2.3504 H 1 UNK 0.0235 15 H5 11.8924 -4.9875 2.4109 H 1 UNK 0.0235 16 H6 11.6152 -5.9375 -1.1513 H 1 UNK 0.0235 17 H7 10.7228 -6.6650 0.1630 H 1 UNK 0.0235 18 H8 12.4201 -6.2984 0.3569 H 1 UNK 0.0235 19 H9 12.3832 -3.5565 -0.9837 H 1 UNK 0.0235 20 H10 13.1909 -3.9432 0.5167 H 1 UNK 0.0235 21 H11 12.0438 -2.6266 0.4562 H 1 UNK 0.0235 22 H12 9.9582 -4.1315 -1.2829 H 1 UNK 0.0364 23 H13 9.0642 -4.8044 0.1091 H 1 UNK 0.0364 @BOND 1 3 4 1 2 3 2 am 3 9 2 1 4 9 5 1 5 7 5 1 6 8 5 1 7 2 1 2 8 5 6 1 9 3 10 1 10 4 11 1 11 4 12 1 12 6 13 1 13 6 14 1 14 6 15 1 15 7 16 1 16 7 17 1 17 7 18 1 18 8 19 1 19 8 20 1 20 8 21 1 21 9 22 1 22 9 23 1 @MOLECULE FDBF02378 19 18 0 0 0 SMALL GASTEIGER @ATOM 1 C 6.2540 -1.0700 0.1360 C.3 1 UNK -0.0372 2 O 6.2200 -2.0100 -2.1620 O.3 1 UNK -0.3902 3 C1 5.4700 -1.8350 -0.9560 C.3 1 UNK 0.0705 4 C2 4.4450 0.2810 -1.8890 C.3 1 UNK -0.0442 5 O1 2.3080 -2.9320 -0.4150 O.2 1 UNK -0.2795 6 C3 2.4760 -1.9230 0.2520 C.2 1 UNK 0.2002 7 N 3.3640 -0.9630 -0.0640 N.am 1 UNK -0.3128 8 C4 4.1510 -1.1020 -1.2740 C.3 1 UNK 0.0457 9 H 7.1664 -1.5871 0.3484 H 1 UNK 0.0255 10 H1 5.6619 -1.0115 1.0253 H 1 UNK 0.0255 11 H2 6.4761 -0.0822 -0.2103 H 1 UNK 0.0255 12 H3 5.6832 -2.4934 -2.8093 H 1 UNK 0.2098 13 H4 5.2681 -2.8090 -0.5618 H 1 UNK 0.0609 14 H5 5.0256 0.1592 -2.7795 H 1 UNK 0.0248 15 H6 4.9905 0.8753 -1.1860 H 1 UNK 0.0248 16 H7 3.5229 0.7683 -2.1283 H 1 UNK 0.0248 17 H8 1.9063 -1.8001 1.1037 H 1 UNK 0.1251 18 H9 3.4779 -0.1772 0.5181 H 1 UNK 0.1488 19 H10 3.5935 -1.6753 -1.9849 H 1 UNK 0.0521 @BOND 1 2 3 1 2 4 8 1 3 8 3 1 4 8 7 1 5 3 1 1 6 5 6 2 7 7 6 am 8 1 9 1 9 1 10 1 10 1 11 1 11 2 12 1 12 3 13 1 13 4 14 1 14 4 15 1 15 4 16 1 16 6 17 1 17 7 18 1 18 8 19 1 @MOLECULE FDBF02379 19 18 0 0 0 SMALL GASTEIGER @ATOM 1 C 6.2540 -1.0700 0.1360 C.3 1 UNK -0.0375 2 O 6.2200 -2.0100 -2.1620 O.3 1 UNK -0.3905 3 C1 5.4700 -1.8350 -0.9560 C.3 1 UNK 0.0679 4 O1 2.3080 -2.9320 -0.4150 O.2 1 UNK -0.2761 5 C2 2.4760 -1.9230 0.2520 C.2 1 UNK 0.2100 6 N 3.3640 -0.9630 -0.0640 N.am 1 UNK -0.3131 7 C3 4.1510 -1.1020 -1.2740 C.3 1 UNK 0.0373 8 C4 1.6720 -1.6850 1.5010 C.3 1 UNK 0.0121 9 H 7.1664 -1.5871 0.3484 H 1 UNK 0.0255 10 H1 5.6619 -1.0115 1.0253 H 1 UNK 0.0255 11 H2 6.4761 -0.0822 -0.2103 H 1 UNK 0.0255 12 H3 5.6832 -2.4934 -2.8093 H 1 UNK 0.2098 13 H4 5.2681 -2.8090 -0.5618 H 1 UNK 0.0606 14 H5 3.4779 -0.1772 0.5181 H 1 UNK 0.1488 15 H6 3.5967 -1.6646 -1.9959 H 1 UNK 0.0487 16 H7 4.3713 -0.1312 -1.6664 H 1 UNK 0.0487 17 H8 1.0023 -2.5050 1.6558 H 1 UNK 0.0322 18 H9 1.1101 -0.7804 1.3965 H 1 UNK 0.0322 19 H10 2.3317 -1.6002 2.3391 H 1 UNK 0.0322 @BOND 1 2 3 1 2 7 3 1 3 7 6 1 4 3 1 1 5 4 5 2 6 6 5 am 7 5 8 1 8 1 9 1 9 1 10 1 10 1 11 1 11 2 12 1 12 3 13 1 13 6 14 1 14 7 15 1 15 7 16 1 16 8 17 1 17 8 18 1 18 8 19 1 @MOLECULE FDBF02380 27 26 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.9290 -0.3270 1.5100 C.3 1 UNK -0.0295 2 C1 1.9460 0.8050 1.7450 C.3 1 UNK -0.0596 3 C2 -0.1040 -0.3000 2.6520 C.3 1 UNK -0.0596 4 C3 0.2110 -0.0700 0.1710 C.3 1 UNK -0.0596 5 O 2.3080 -2.9320 -0.4150 O.2 1 UNK -0.2758 6 C4 2.4760 -1.9230 0.2520 C.2 1 UNK 0.2135 7 N 3.3640 -0.9630 -0.0640 N.am 1 UNK -0.3156 8 C5 4.4450 0.2810 -1.8890 C.3 1 UNK -0.0495 9 C6 4.1510 -1.1020 -1.2740 C.3 1 UNK 0.0088 10 C7 1.6720 -1.6850 1.5010 C.3 1 UNK 0.0288 11 H 2.6723 0.8007 0.9593 H 1 UNK 0.0235 12 H1 2.4359 0.6550 2.6844 H 1 UNK 0.0235 13 H2 1.4365 1.7459 1.7546 H 1 UNK 0.0235 14 H3 -0.8196 -1.0816 2.5042 H 1 UNK 0.0235 15 H4 -0.6047 0.6456 2.6577 H 1 UNK 0.0235 16 H5 0.3946 -0.4452 3.5875 H 1 UNK 0.0235 17 H6 0.9250 -0.0878 -0.6257 H 1 UNK 0.0235 18 H7 -0.2668 0.8870 0.2004 H 1 UNK 0.0235 19 H8 -0.5238 -0.8307 0.0085 H 1 UNK 0.0235 20 H9 3.4779 -0.1772 0.5181 H 1 UNK 0.1487 21 H10 5.0256 0.1592 -2.7795 H 1 UNK 0.0245 22 H11 4.9905 0.8753 -1.1860 H 1 UNK 0.0245 23 H12 3.5229 0.7683 -2.1283 H 1 UNK 0.0245 24 H13 5.0756 -1.5866 -1.0389 H 1 UNK 0.0459 25 H14 3.5984 -1.6847 -1.9811 H 1 UNK 0.0459 26 H15 2.3347 -1.7136 2.3406 H 1 UNK 0.0363 27 H16 0.9263 -2.4511 1.5451 H 1 UNK 0.0363 @BOND 1 8 9 1 2 9 7 1 3 5 6 2 4 7 6 am 5 4 1 1 6 6 10 1 7 10 1 1 8 1 2 1 9 1 3 1 10 2 11 1 11 2 12 1 12 2 13 1 13 3 14 1 14 3 15 1 15 3 16 1 16 4 17 1 17 4 18 1 18 4 19 1 19 7 20 1 20 8 21 1 21 8 22 1 22 8 23 1 23 9 24 1 24 9 25 1 25 10 26 1 26 10 27 1 @MOLECULE FDBF02381 24 24 0 0 0 SMALL GASTEIGER @ATOM 1 C 7.9330 0.0270 -1.2390 C.3 1 UNK 0.0414 2 C1 7.8150 1.4460 -0.6970 C.ar 1 UNK -0.0317 3 C2 6.6030 2.1360 -0.7860 C.ar 1 UNK -0.0573 4 C3 6.5090 3.4500 -0.3230 C.ar 1 UNK -0.0615 5 C4 7.6290 4.0770 0.2340 C.ar 1 UNK -0.0617 6 C5 8.8280 3.3710 0.3570 C.ar 1 UNK -0.0615 7 C6 8.9240 2.0580 -0.1100 C.ar 1 UNK -0.0573 8 N 7.6920 -0.9300 -0.1490 N.3 1 UNK -0.2260 9 O 9.9150 -2.1150 1.0590 O.2 1 UNK -0.2782 10 C7 9.3550 -2.7470 0.1780 C.2 1 UNK 0.2136 11 N1 8.2900 -2.2730 -0.4920 N.am 1 UNK -0.2508 12 C8 6.2540 -1.0700 0.1360 C.3 1 UNK 0.0055 13 H 8.9150 -0.1235 -1.6364 H 1 UNK 0.0492 14 H1 7.2106 -0.1224 -2.0140 H 1 UNK 0.0492 15 H2 5.7759 1.6735 -1.1947 H 1 UNK 0.0621 16 H3 5.6136 3.9586 -0.3916 H 1 UNK 0.0618 17 H4 7.5695 5.0568 0.5526 H 1 UNK 0.0618 18 H5 9.6467 3.8215 0.7949 H 1 UNK 0.0618 19 H6 9.8130 1.5414 -0.0213 H 1 UNK 0.0621 20 H7 9.7138 -3.6842 -0.0628 H 1 UNK 0.1264 21 H8 7.8945 -2.8094 -1.2166 H 1 UNK 0.1689 22 H9 5.8433 -0.1119 0.3773 H 1 UNK 0.0407 23 H10 6.1174 -1.7351 0.9629 H 1 UNK 0.0407 24 H11 5.7565 -1.4647 -0.7252 H 1 UNK 0.0407 @BOND 1 1 2 1 2 1 8 1 3 3 2 ar 4 3 4 ar 5 2 7 ar 6 11 8 1 7 11 10 am 8 4 5 ar 9 8 12 1 10 7 6 ar 11 10 9 2 12 5 6 ar 13 1 13 1 14 1 14 1 15 3 15 1 16 4 16 1 17 5 17 1 18 6 18 1 19 7 19 1 20 10 20 1 21 11 21 1 22 12 22 1 23 12 23 1 24 12 24 1 @MOLECULE FDBF02382 25 25 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.2490 1.2140 -1.7220 C.ar 1 UNK -0.0473 2 C1 2.0820 1.0050 -2.4610 C.ar 1 UNK -0.0586 3 C2 0.9900 1.8620 -2.3000 C.ar 1 UNK -0.0615 4 C3 1.0650 2.9270 -1.3990 C.ar 1 UNK -0.0617 5 C4 2.2360 3.1430 -0.6670 C.ar 1 UNK -0.0615 6 C5 3.3250 2.2830 -0.8250 C.ar 1 UNK -0.0586 7 C6 6.2540 -1.0700 0.1360 C.3 1 UNK -0.0389 8 O 6.2200 -2.0100 -2.1620 O.3 1 UNK -0.3920 9 C7 5.4700 -1.8350 -0.9560 C.3 1 UNK 0.0527 10 C8 4.4450 0.2810 -1.8890 C.3 1 UNK -0.0254 11 C9 4.1510 -1.1020 -1.2740 C.3 1 UNK -0.0231 12 H 2.0264 0.2177 -3.1259 H 1 UNK 0.0620 13 H1 0.1283 1.7082 -2.8466 H 1 UNK 0.0618 14 H2 0.2554 3.5546 -1.2738 H 1 UNK 0.0618 15 H3 2.2958 3.9371 -0.0105 H 1 UNK 0.0618 16 H4 4.1869 2.4371 -0.2787 H 1 UNK 0.0620 17 H5 7.1664 -1.5871 0.3484 H 1 UNK 0.0254 18 H6 5.6619 -1.0115 1.0253 H 1 UNK 0.0254 19 H7 6.4761 -0.0822 -0.2103 H 1 UNK 0.0254 20 H8 5.6832 -2.4934 -2.8093 H 1 UNK 0.2098 21 H9 5.2681 -2.8090 -0.5618 H 1 UNK 0.0590 22 H10 5.2948 0.7090 -1.3996 H 1 UNK 0.0314 23 H11 4.6400 0.1572 -2.9338 H 1 UNK 0.0314 24 H12 3.5819 -1.6839 -1.9686 H 1 UNK 0.0293 25 H13 3.5975 -0.9705 -0.3678 H 1 UNK 0.0293 @BOND 1 2 3 ar 2 2 1 ar 3 3 4 ar 4 8 9 1 5 10 1 1 6 10 11 1 7 1 6 ar 8 4 5 ar 9 11 9 1 10 9 7 1 11 6 5 ar 12 2 12 1 13 3 13 1 14 4 14 1 15 5 15 1 16 6 16 1 17 7 17 1 18 7 18 1 19 7 19 1 20 8 20 1 21 9 21 1 22 10 22 1 23 10 23 1 24 11 24 1 25 11 25 1 @MOLECULE FDBF02383 26 25 0 0 0 SMALL GASTEIGER @ATOM 1 C 7.9330 0.0270 -1.2390 C.3 1 UNK 0.0021 2 N 7.6920 -0.9300 -0.1490 N.3 1 UNK -0.2437 3 C1 11.1390 -4.5750 0.4410 C.3 1 UNK -0.0294 4 C2 10.9790 -4.6440 1.9720 C.3 1 UNK -0.0596 5 C3 11.5020 -5.9760 -0.0880 C.3 1 UNK -0.0596 6 C4 12.2760 -3.6010 0.0800 C.3 1 UNK -0.0596 7 C5 9.8190 -4.1220 -0.2220 C.3 1 UNK 0.0301 8 O 9.9150 -2.1150 1.0590 O.2 1 UNK -0.2745 9 C6 9.3550 -2.7470 0.1780 C.2 1 UNK 0.2270 10 N1 8.2900 -2.2730 -0.4920 N.am 1 UNK -0.2512 11 H 7.5047 0.9737 -0.9836 H 1 UNK 0.0405 12 H1 7.4832 -0.3369 -2.1391 H 1 UNK 0.0405 13 H2 8.9865 0.1406 -1.3875 H 1 UNK 0.0405 14 H3 6.6871 -1.0347 -0.0087 H 1 UNK 0.1439 15 H4 10.1882 -5.3216 2.2178 H 1 UNK 0.0235 16 H5 10.7453 -3.6708 2.3504 H 1 UNK 0.0235 17 H6 11.8924 -4.9875 2.4109 H 1 UNK 0.0235 18 H7 11.6152 -5.9375 -1.1513 H 1 UNK 0.0235 19 H8 10.7228 -6.6650 0.1630 H 1 UNK 0.0235 20 H9 12.4201 -6.2984 0.3569 H 1 UNK 0.0235 21 H10 12.3832 -3.5565 -0.9837 H 1 UNK 0.0235 22 H11 13.1909 -3.9432 0.5167 H 1 UNK 0.0235 23 H12 12.0438 -2.6266 0.4562 H 1 UNK 0.0235 24 H13 9.9582 -4.1315 -1.2829 H 1 UNK 0.0364 25 H14 9.0642 -4.8044 0.1091 H 1 UNK 0.0364 26 H15 7.8945 -2.8094 -1.2166 H 1 UNK 0.1689 @BOND 1 1 2 1 2 10 2 1 3 10 9 am 4 7 9 1 5 7 3 1 6 5 3 1 7 6 3 1 8 9 8 2 9 3 4 1 10 1 11 1 11 1 12 1 12 1 13 1 13 2 14 1 14 4 15 1 15 4 16 1 16 4 17 1 17 5 18 1 18 5 19 1 19 5 20 1 20 6 21 1 21 6 22 1 22 6 23 1 23 7 24 1 24 7 25 1 25 10 26 1 @MOLECULE FDBF02384 24 24 0 0 0 SMALL GASTEIGER @ATOM 1 C 7.9330 0.0270 -1.2390 C.3 1 UNK 0.0387 2 C1 7.8150 1.4460 -0.6970 C.ar 1 UNK -0.0320 3 C2 6.6030 2.1360 -0.7860 C.ar 1 UNK -0.0573 4 C3 6.5090 3.4500 -0.3230 C.ar 1 UNK -0.0615 5 C4 7.6290 4.0770 0.2340 C.ar 1 UNK -0.0617 6 C5 8.8280 3.3710 0.3570 C.ar 1 UNK -0.0615 7 C6 8.9240 2.0580 -0.1100 C.ar 1 UNK -0.0573 8 N 7.6920 -0.9300 -0.1490 N.3 1 UNK -0.2363 9 O 9.9150 -2.1150 1.0590 O.2 1 UNK -0.2748 10 C7 9.3550 -2.7470 0.1780 C.2 1 UNK 0.2234 11 N1 8.2900 -2.2730 -0.4920 N.am 1 UNK -0.2509 12 C8 9.8190 -4.1220 -0.2220 C.3 1 UNK 0.0134 13 H 8.9150 -0.1235 -1.6364 H 1 UNK 0.0490 14 H1 7.2106 -0.1224 -2.0140 H 1 UNK 0.0490 15 H2 5.7759 1.6735 -1.1947 H 1 UNK 0.0621 16 H3 5.6136 3.9586 -0.3916 H 1 UNK 0.0618 17 H4 7.5695 5.0568 0.5526 H 1 UNK 0.0618 18 H5 9.6467 3.8215 0.7949 H 1 UNK 0.0618 19 H6 9.8130 1.5414 -0.0213 H 1 UNK 0.0621 20 H7 6.6871 -1.0347 -0.0087 H 1 UNK 0.1446 21 H8 7.8945 -2.8094 -1.2166 H 1 UNK 0.1689 22 H9 9.1946 -4.4949 -1.0068 H 1 UNK 0.0323 23 H10 9.7611 -4.7775 0.6217 H 1 UNK 0.0323 24 H11 10.8312 -4.0711 -0.5652 H 1 UNK 0.0323 @BOND 1 1 2 1 2 1 8 1 3 3 2 ar 4 3 4 ar 5 2 7 ar 6 11 8 1 7 11 10 am 8 4 5 ar 9 12 10 1 10 7 6 ar 11 10 9 2 12 5 6 ar 13 1 13 1 14 1 14 1 15 3 15 1 16 4 16 1 17 5 17 1 18 6 18 1 19 7 19 1 20 8 20 1 21 11 21 1 22 12 22 1 23 12 23 1 24 12 24 1 @MOLECULE FDBF02385 18 17 0 0 0 SMALL GASTEIGER @ATOM 1 C 7.9330 0.0270 -1.2390 C.3 1 UNK -0.0448 2 N 7.6920 -0.9300 -0.1490 N.4 1 UNK 0.2266 3 C1 6.2540 -1.0700 0.1360 C.3 1 UNK -0.0076 4 O 6.2200 -2.0100 -2.1620 O.3 1 UNK -0.3868 5 C2 5.4700 -1.8350 -0.9560 C.3 1 UNK 0.0920 6 C3 4.1510 -1.1020 -1.2740 C.3 1 UNK -0.0339 7 H 8.9848 0.1044 -1.4196 H 1 UNK 0.0777 8 H1 7.5469 0.9861 -0.9634 H 1 UNK 0.0777 9 H2 7.4427 -0.3131 -2.1272 H 1 UNK 0.0777 10 H3 8.1664 -0.6013 0.6920 H 1 UNK 0.2012 11 H4 8.0522 -1.8402 -0.4359 H 1 UNK 0.2012 12 H5 6.1436 -1.5963 1.0611 H 1 UNK 0.0839 13 H6 5.8474 -0.0810 0.1748 H 1 UNK 0.0839 14 H7 5.6832 -2.4934 -2.8093 H 1 UNK 0.2100 15 H8 5.2681 -2.8090 -0.5618 H 1 UNK 0.0644 16 H9 4.3684 -0.1308 -1.6668 H 1 UNK 0.0256 17 H10 3.5729 -1.0035 -0.3790 H 1 UNK 0.0256 18 H11 3.5964 -1.6631 -1.9968 H 1 UNK 0.0256 @BOND 1 4 5 1 2 6 5 1 3 1 2 1 4 5 3 1 5 2 3 1 6 1 7 1 7 1 8 1 8 1 9 1 9 2 10 1 10 2 11 1 11 3 12 1 12 3 13 1 13 4 14 1 14 5 15 1 15 6 16 1 16 6 17 1 17 6 18 1 @MOLECULE FDBF02387 18 17 0 0 0 SMALL GASTEIGER @ATOM 1 C 7.9330 0.0270 -1.2390 C.3 1 UNK 0.0052 2 N 7.6920 -0.9300 -0.1490 N.3 1 UNK -0.2281 3 O 9.9150 -2.1150 1.0590 O.2 1 UNK -0.2782 4 C1 9.3550 -2.7470 0.1780 C.2 1 UNK 0.2136 5 N1 8.2900 -2.2730 -0.4920 N.am 1 UNK -0.2510 6 C2 6.2540 -1.0700 0.1360 C.3 1 UNK 0.0396 7 O1 6.2200 -2.0100 -2.1620 O.3 1 UNK -0.3937 8 C3 5.4700 -1.8350 -0.9560 C.3 1 UNK 0.0585 9 H 8.9848 0.1044 -1.4196 H 1 UNK 0.0407 10 H1 7.5469 0.9861 -0.9634 H 1 UNK 0.0407 11 H2 7.4427 -0.3131 -2.1272 H 1 UNK 0.0407 12 H3 9.7138 -3.6842 -0.0628 H 1 UNK 0.1264 13 H4 7.8945 -2.8094 -1.2166 H 1 UNK 0.1689 14 H5 6.1436 -1.5963 1.0611 H 1 UNK 0.0466 15 H6 5.8474 -0.0810 0.1748 H 1 UNK 0.0466 16 H7 5.6832 -2.4934 -2.8093 H 1 UNK 0.2095 17 H8 5.2070 -2.7996 -0.5747 H 1 UNK 0.0570 18 H9 4.6056 -1.2525 -1.1976 H 1 UNK 0.0570 @BOND 1 7 8 1 2 1 2 1 3 8 6 1 4 5 2 1 5 5 4 am 6 2 6 1 7 4 3 2 8 1 9 1 9 1 10 1 10 1 11 1 11 4 12 1 12 5 13 1 13 6 14 1 14 6 15 1 15 7 16 1 16 8 17 1 17 8 18 1 @MOLECULE FDBF02388 17 16 0 0 0 SMALL GASTEIGER @ATOM 1 C 7.9330 0.0270 -1.2390 C.3 1 UNK 0.0049 2 N 7.6920 -0.9300 -0.1490 N.3 1 UNK -0.2332 3 O 9.9150 -2.1150 1.0590 O.2 1 UNK -0.2748 4 C1 9.3550 -2.7470 0.1780 C.2 1 UNK 0.2236 5 N1 8.2900 -2.2730 -0.4920 N.am 1 UNK -0.2490 6 C2 6.2540 -1.0700 0.1360 C.3 1 UNK 0.0049 7 C3 9.8190 -4.1220 -0.2220 C.3 1 UNK 0.0134 8 H 8.9848 0.1044 -1.4196 H 1 UNK 0.0407 9 H1 7.5469 0.9861 -0.9634 H 1 UNK 0.0407 10 H2 7.4427 -0.3131 -2.1272 H 1 UNK 0.0407 11 H3 7.8945 -2.8094 -1.2166 H 1 UNK 0.1692 12 H4 5.8433 -0.1119 0.3773 H 1 UNK 0.0407 13 H5 6.1174 -1.7351 0.9629 H 1 UNK 0.0407 14 H6 5.7565 -1.4647 -0.7252 H 1 UNK 0.0407 15 H7 9.1946 -4.4949 -1.0068 H 1 UNK 0.0323 16 H8 9.7611 -4.7775 0.6217 H 1 UNK 0.0323 17 H9 10.8312 -4.0711 -0.5652 H 1 UNK 0.0323 @BOND 1 1 2 1 2 5 2 1 3 5 4 am 4 7 4 1 5 2 6 1 6 4 3 2 7 1 8 1 8 1 9 1 9 1 10 1 10 5 11 1 11 6 12 1 12 6 13 1 13 6 14 1 14 7 15 1 15 7 16 1 16 7 17 1 @MOLECULE FDBF02389 21 20 0 0 0 SMALL GASTEIGER @ATOM 1 C 7.9330 0.0270 -1.2390 C.3 1 UNK -0.0448 2 N 7.6920 -0.9300 -0.1490 N.4 1 UNK 0.2266 3 C1 6.2540 -1.0700 0.1360 C.3 1 UNK -0.0073 4 O 6.2200 -2.0100 -2.1620 O.3 1 UNK -0.3865 5 C2 5.4700 -1.8350 -0.9560 C.3 1 UNK 0.0945 6 C3 4.4450 0.2810 -1.8890 C.3 1 UNK -0.0627 7 C4 4.1510 -1.1020 -1.2740 C.3 1 UNK -0.0247 8 H 8.9848 0.1044 -1.4196 H 1 UNK 0.0777 9 H1 7.5469 0.9861 -0.9634 H 1 UNK 0.0777 10 H2 7.4427 -0.3131 -2.1272 H 1 UNK 0.0777 11 H3 8.1664 -0.6013 0.6920 H 1 UNK 0.2012 12 H4 8.0522 -1.8402 -0.4359 H 1 UNK 0.2012 13 H5 6.1436 -1.5963 1.0611 H 1 UNK 0.0839 14 H6 5.8474 -0.0810 0.1748 H 1 UNK 0.0839 15 H7 5.6832 -2.4934 -2.8093 H 1 UNK 0.2100 16 H8 5.2681 -2.8090 -0.5618 H 1 UNK 0.0647 17 H9 3.5227 0.7787 -2.1048 H 1 UNK 0.0231 18 H10 5.0038 0.1578 -2.7931 H 1 UNK 0.0231 19 H11 5.0125 0.8662 -1.1959 H 1 UNK 0.0231 20 H12 3.5819 -1.6839 -1.9686 H 1 UNK 0.0289 21 H13 3.5975 -0.9705 -0.3678 H 1 UNK 0.0289 @BOND 1 4 5 1 2 6 7 1 3 7 5 1 4 1 2 1 5 5 3 1 6 2 3 1 7 1 8 1 8 1 9 1 9 1 10 1 10 2 11 1 11 2 12 1 12 3 13 1 13 3 14 1 14 4 15 1 15 5 16 1 16 6 17 1 17 6 18 1 18 6 19 1 19 7 20 1 20 7 21 1 @MOLECULE FDBF02390 21 20 0 0 0 SMALL GASTEIGER @ATOM 1 C 7.9330 0.0270 -1.2390 C.3 1 UNK 0.0052 2 N 7.6920 -0.9300 -0.1490 N.3 1 UNK -0.2279 3 O 9.9150 -2.1150 1.0590 O.2 1 UNK -0.2782 4 C1 9.3550 -2.7470 0.1780 C.2 1 UNK 0.2136 5 N1 8.2900 -2.2730 -0.4920 N.am 1 UNK -0.2510 6 C2 6.2540 -1.0700 0.1360 C.3 1 UNK 0.0421 7 O1 6.2200 -2.0100 -2.1620 O.3 1 UNK -0.3907 8 C3 5.4700 -1.8350 -0.9560 C.3 1 UNK 0.0667 9 C4 4.1510 -1.1020 -1.2740 C.3 1 UNK -0.0377 10 H 8.9848 0.1044 -1.4196 H 1 UNK 0.0407 11 H1 7.5469 0.9861 -0.9634 H 1 UNK 0.0407 12 H2 7.4427 -0.3131 -2.1272 H 1 UNK 0.0407 13 H3 9.7138 -3.6842 -0.0628 H 1 UNK 0.1264 14 H4 7.8945 -2.8094 -1.2166 H 1 UNK 0.1689 15 H5 6.1436 -1.5963 1.0611 H 1 UNK 0.0468 16 H6 5.8474 -0.0810 0.1748 H 1 UNK 0.0468 17 H7 5.6832 -2.4934 -2.8093 H 1 UNK 0.2098 18 H8 5.2681 -2.8090 -0.5618 H 1 UNK 0.0604 19 H9 4.3684 -0.1308 -1.6668 H 1 UNK 0.0255 20 H10 3.5729 -1.0035 -0.3790 H 1 UNK 0.0255 21 H11 3.5964 -1.6631 -1.9968 H 1 UNK 0.0255 @BOND 1 7 8 1 2 9 8 1 3 1 2 1 4 8 6 1 5 5 2 1 6 5 4 am 7 2 6 1 8 4 3 2 9 1 10 1 10 1 11 1 11 1 12 1 12 4 13 1 13 5 14 1 14 6 15 1 15 6 16 1 16 7 17 1 17 8 18 1 18 9 19 1 19 9 20 1 20 9 21 1 @MOLECULE FDBF02391 22 21 0 0 0 SMALL GASTEIGER @ATOM 1 C 6.2540 -1.0700 0.1360 C.3 1 UNK -0.0372 2 O 6.2200 -2.0100 -2.1620 O.3 1 UNK -0.3902 3 C1 5.4700 -1.8350 -0.9560 C.3 1 UNK 0.0705 4 C2 4.4450 0.2810 -1.8890 C.3 1 UNK -0.0442 5 O1 2.3080 -2.9320 -0.4150 O.2 1 UNK -0.2761 6 C3 2.4760 -1.9230 0.2520 C.2 1 UNK 0.2102 7 N 3.3640 -0.9630 -0.0640 N.am 1 UNK -0.3105 8 C4 4.1510 -1.1020 -1.2740 C.3 1 UNK 0.0459 9 C5 1.6720 -1.6850 1.5010 C.3 1 UNK 0.0122 10 H 7.1664 -1.5871 0.3484 H 1 UNK 0.0255 11 H1 5.6619 -1.0115 1.0253 H 1 UNK 0.0255 12 H2 6.4761 -0.0822 -0.2103 H 1 UNK 0.0255 13 H3 5.6832 -2.4934 -2.8093 H 1 UNK 0.2098 14 H4 5.2681 -2.8090 -0.5618 H 1 UNK 0.0609 15 H5 5.0256 0.1592 -2.7795 H 1 UNK 0.0248 16 H6 4.9905 0.8753 -1.1860 H 1 UNK 0.0248 17 H7 3.5229 0.7683 -2.1283 H 1 UNK 0.0248 18 H8 3.4779 -0.1772 0.5181 H 1 UNK 0.1490 19 H9 3.5935 -1.6753 -1.9849 H 1 UNK 0.0521 20 H10 1.0023 -2.5050 1.6558 H 1 UNK 0.0322 21 H11 1.1101 -0.7804 1.3965 H 1 UNK 0.0322 22 H12 2.3317 -1.6002 2.3391 H 1 UNK 0.0322 @BOND 1 2 3 1 2 4 8 1 3 8 3 1 4 8 7 1 5 3 1 1 6 5 6 2 7 7 6 am 8 6 9 1 9 1 10 1 10 1 11 1 11 1 12 1 12 2 13 1 13 3 14 1 14 4 15 1 15 4 16 1 16 4 17 1 17 7 18 1 18 8 19 1 19 9 20 1 20 9 21 1 21 9 22 1 @MOLECULE FDBF02392 21 20 0 0 0 SMALL GASTEIGER @ATOM 1 C 7.9330 0.0270 -1.2390 C.3 1 UNK 0.0052 2 N 7.6920 -0.9300 -0.1490 N.3 1 UNK -0.2279 3 O 9.9150 -2.1150 1.0590 O.2 1 UNK -0.2748 4 C1 9.3550 -2.7470 0.1780 C.2 1 UNK 0.2236 5 N1 8.2900 -2.2730 -0.4920 N.am 1 UNK -0.2487 6 C2 6.2540 -1.0700 0.1360 C.3 1 UNK 0.0396 7 C3 9.8190 -4.1220 -0.2220 C.3 1 UNK 0.0134 8 O1 6.2200 -2.0100 -2.1620 O.3 1 UNK -0.3937 9 C4 5.4700 -1.8350 -0.9560 C.3 1 UNK 0.0585 10 H 8.9848 0.1044 -1.4196 H 1 UNK 0.0407 11 H1 7.5469 0.9861 -0.9634 H 1 UNK 0.0407 12 H2 7.4427 -0.3131 -2.1272 H 1 UNK 0.0407 13 H3 7.8945 -2.8094 -1.2166 H 1 UNK 0.1692 14 H4 6.1436 -1.5963 1.0611 H 1 UNK 0.0466 15 H5 5.8474 -0.0810 0.1748 H 1 UNK 0.0466 16 H6 9.1946 -4.4949 -1.0068 H 1 UNK 0.0323 17 H7 9.7611 -4.7775 0.6217 H 1 UNK 0.0323 18 H8 10.8312 -4.0711 -0.5652 H 1 UNK 0.0323 19 H9 5.6832 -2.4934 -2.8093 H 1 UNK 0.2095 20 H10 5.2070 -2.7996 -0.5747 H 1 UNK 0.0570 21 H11 4.6056 -1.2525 -1.1976 H 1 UNK 0.0570 @BOND 1 8 9 1 2 1 2 1 3 9 6 1 4 5 2 1 5 5 4 am 6 7 4 1 7 2 6 1 8 4 3 2 9 1 10 1 10 1 11 1 11 1 12 1 12 5 13 1 13 6 14 1 14 6 15 1 15 7 16 1 16 7 17 1 17 7 18 1 18 8 19 1 19 9 20 1 20 9 21 1 @MOLECULE FDBF02393 29 28 0 0 0 SMALL GASTEIGER @ATOM 1 C 7.9330 0.0270 -1.2390 C.3 1 UNK 0.0049 2 N 7.6920 -0.9300 -0.1490 N.3 1 UNK -0.2332 3 C1 11.1390 -4.5750 0.4410 C.3 1 UNK -0.0294 4 C2 10.9790 -4.6440 1.9720 C.3 1 UNK -0.0596 5 C3 11.5020 -5.9760 -0.0880 C.3 1 UNK -0.0596 6 C4 12.2760 -3.6010 0.0800 C.3 1 UNK -0.0596 7 C5 6.2540 -1.0700 0.1360 C.3 1 UNK 0.0049 8 C6 9.8190 -4.1220 -0.2220 C.3 1 UNK 0.0301 9 O 9.9150 -2.1150 1.0590 O.2 1 UNK -0.2745 10 C7 9.3550 -2.7470 0.1780 C.2 1 UNK 0.2272 11 N1 8.2900 -2.2730 -0.4920 N.am 1 UNK -0.2487 12 H 8.9848 0.1044 -1.4196 H 1 UNK 0.0407 13 H1 7.5469 0.9861 -0.9634 H 1 UNK 0.0407 14 H2 7.4427 -0.3131 -2.1272 H 1 UNK 0.0407 15 H3 10.1882 -5.3216 2.2178 H 1 UNK 0.0235 16 H4 10.7453 -3.6708 2.3504 H 1 UNK 0.0235 17 H5 11.8924 -4.9875 2.4109 H 1 UNK 0.0235 18 H6 11.6152 -5.9375 -1.1513 H 1 UNK 0.0235 19 H7 10.7228 -6.6650 0.1630 H 1 UNK 0.0235 20 H8 12.4201 -6.2984 0.3569 H 1 UNK 0.0235 21 H9 12.3832 -3.5565 -0.9837 H 1 UNK 0.0235 22 H10 13.1909 -3.9432 0.5167 H 1 UNK 0.0235 23 H11 12.0438 -2.6266 0.4562 H 1 UNK 0.0235 24 H12 5.8433 -0.1119 0.3773 H 1 UNK 0.0407 25 H13 6.1174 -1.7351 0.9629 H 1 UNK 0.0407 26 H14 5.7565 -1.4647 -0.7252 H 1 UNK 0.0407 27 H15 9.9582 -4.1315 -1.2829 H 1 UNK 0.0364 28 H16 9.0642 -4.8044 0.1091 H 1 UNK 0.0364 29 H17 7.8945 -2.8094 -1.2166 H 1 UNK 0.1692 @BOND 1 1 2 1 2 11 2 1 3 11 10 am 4 8 10 1 5 8 3 1 6 2 7 1 7 5 3 1 8 6 3 1 9 10 9 2 10 3 4 1 11 1 12 1 12 1 13 1 13 1 14 1 14 4 15 1 15 4 16 1 16 4 17 1 17 5 18 1 18 5 19 1 19 5 20 1 20 6 21 1 21 6 22 1 22 6 23 1 23 7 24 1 24 7 25 1 25 7 26 1 26 8 27 1 27 8 28 1 28 11 29 1 @MOLECULE FDBF02394 27 27 0 0 0 SMALL GASTEIGER @ATOM 1 C 7.9330 0.0270 -1.2390 C.3 1 UNK 0.0414 2 C1 7.8150 1.4460 -0.6970 C.ar 1 UNK -0.0317 3 C2 6.6030 2.1360 -0.7860 C.ar 1 UNK -0.0573 4 C3 6.5090 3.4500 -0.3230 C.ar 1 UNK -0.0615 5 C4 7.6290 4.0770 0.2340 C.ar 1 UNK -0.0617 6 C5 8.8280 3.3710 0.3570 C.ar 1 UNK -0.0615 7 C6 8.9240 2.0580 -0.1100 C.ar 1 UNK -0.0573 8 N 7.6920 -0.9300 -0.1490 N.3 1 UNK -0.2258 9 O 9.9150 -2.1150 1.0590 O.2 1 UNK -0.2748 10 C7 9.3550 -2.7470 0.1780 C.2 1 UNK 0.2236 11 N1 8.2900 -2.2730 -0.4920 N.am 1 UNK -0.2484 12 C8 6.2540 -1.0700 0.1360 C.3 1 UNK 0.0055 13 C9 9.8190 -4.1220 -0.2220 C.3 1 UNK 0.0134 14 H 8.9150 -0.1235 -1.6364 H 1 UNK 0.0492 15 H1 7.2106 -0.1224 -2.0140 H 1 UNK 0.0492 16 H2 5.7759 1.6735 -1.1947 H 1 UNK 0.0621 17 H3 5.6136 3.9586 -0.3916 H 1 UNK 0.0618 18 H4 7.5695 5.0568 0.5526 H 1 UNK 0.0618 19 H5 9.6467 3.8215 0.7949 H 1 UNK 0.0618 20 H6 9.8130 1.5414 -0.0213 H 1 UNK 0.0621 21 H7 7.8945 -2.8094 -1.2166 H 1 UNK 0.1692 22 H8 5.8433 -0.1119 0.3773 H 1 UNK 0.0407 23 H9 6.1174 -1.7351 0.9629 H 1 UNK 0.0407 24 H10 5.7565 -1.4647 -0.7252 H 1 UNK 0.0407 25 H11 9.1946 -4.4949 -1.0068 H 1 UNK 0.0323 26 H12 9.7611 -4.7775 0.6217 H 1 UNK 0.0323 27 H13 10.8312 -4.0711 -0.5652 H 1 UNK 0.0323 @BOND 1 1 2 1 2 1 8 1 3 3 2 ar 4 3 4 ar 5 2 7 ar 6 11 8 1 7 11 10 am 8 4 5 ar 9 13 10 1 10 8 12 1 11 7 6 ar 12 10 9 2 13 5 6 ar 14 1 14 1 15 1 15 1 16 3 16 1 17 4 17 1 18 5 18 1 19 6 19 1 20 7 20 1 21 11 21 1 22 12 22 1 23 12 23 1 24 12 24 1 25 13 25 1 26 13 26 1 27 13 27 1 @MOLECULE FDBF02395 24 23 0 0 0 SMALL GASTEIGER @ATOM 1 C 7.9330 0.0270 -1.2390 C.3 1 UNK 0.0052 2 N 7.6920 -0.9300 -0.1490 N.3 1 UNK -0.2277 3 O 9.9150 -2.1150 1.0590 O.2 1 UNK -0.2748 4 C1 9.3550 -2.7470 0.1780 C.2 1 UNK 0.2236 5 N1 8.2900 -2.2730 -0.4920 N.am 1 UNK -0.2487 6 C2 6.2540 -1.0700 0.1360 C.3 1 UNK 0.0422 7 O1 6.2200 -2.0100 -2.1620 O.3 1 UNK -0.3907 8 C3 5.4700 -1.8350 -0.9560 C.3 1 UNK 0.0667 9 C4 4.1510 -1.1020 -1.2740 C.3 1 UNK -0.0377 10 C5 9.8190 -4.1220 -0.2220 C.3 1 UNK 0.0134 11 H 8.9848 0.1044 -1.4196 H 1 UNK 0.0407 12 H1 7.5469 0.9861 -0.9634 H 1 UNK 0.0407 13 H2 7.4427 -0.3131 -2.1272 H 1 UNK 0.0407 14 H3 7.8945 -2.8094 -1.2166 H 1 UNK 0.1692 15 H4 6.1436 -1.5963 1.0611 H 1 UNK 0.0468 16 H5 5.8474 -0.0810 0.1748 H 1 UNK 0.0468 17 H6 5.6832 -2.4934 -2.8093 H 1 UNK 0.2098 18 H7 5.2681 -2.8090 -0.5618 H 1 UNK 0.0604 19 H8 4.3684 -0.1308 -1.6668 H 1 UNK 0.0255 20 H9 3.5729 -1.0035 -0.3790 H 1 UNK 0.0255 21 H10 3.5964 -1.6631 -1.9968 H 1 UNK 0.0255 22 H11 9.1946 -4.4949 -1.0068 H 1 UNK 0.0323 23 H12 9.7611 -4.7775 0.6217 H 1 UNK 0.0323 24 H13 10.8312 -4.0711 -0.5652 H 1 UNK 0.0323 @BOND 1 7 8 1 2 9 8 1 3 1 2 1 4 8 6 1 5 5 2 1 6 5 4 am 7 10 4 1 8 2 6 1 9 4 3 2 10 1 11 1 11 1 12 1 12 1 13 1 13 5 14 1 14 6 15 1 15 6 16 1 16 7 17 1 17 8 18 1 18 9 19 1 19 9 20 1 20 9 21 1 21 10 22 1 22 10 23 1 23 10 24 1 @MOLECULE FDBF02396 21 21 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.6650 -1.0030 -0.3340 C.3 1 UNK -0.0216 2 N -2.6170 -0.7220 1.1050 N.4 1 UNK 0.2290 3 C1 -2.1020 -0.4910 -0.2510 C.3 1 UNK -0.0255 4 C2 -2.9840 -1.1910 -1.2940 C.3 1 UNK -0.0098 5 C3 -4.4400 -0.7510 -1.1730 C.3 1 UNK -0.0432 6 C4 -4.9310 -0.9170 0.2610 C.3 1 UNK -0.0124 7 C5 -3.9890 -0.2370 1.2510 C.3 1 UNK -0.0334 8 H -0.2838 -0.8375 -1.3200 H 1 UNK 0.0284 9 H1 -0.6463 -2.0503 -0.1155 H 1 UNK 0.0284 10 H2 -0.0584 -0.4798 0.3754 H 1 UNK 0.0284 11 H3 -2.0206 -0.2336 1.7730 H 1 UNK 0.2016 12 H4 -2.6141 -1.7269 1.2800 H 1 UNK 0.2016 13 H5 -2.1190 0.5582 -0.4604 H 1 UNK 0.0848 14 H6 -2.6264 -0.9477 -2.2727 H 1 UNK 0.0320 15 H7 -2.9347 -2.2464 -1.1248 H 1 UNK 0.0320 16 H8 -5.0437 -1.3490 -1.8233 H 1 UNK 0.0269 17 H9 -4.5134 0.2808 -1.4465 H 1 UNK 0.0269 18 H10 -4.9859 -1.9603 0.4922 H 1 UNK 0.0317 19 H11 -5.8951 -0.4602 0.3433 H 1 UNK 0.0317 20 H12 -4.3254 -0.4397 2.2463 H 1 UNK 0.0814 21 H13 -3.9962 0.8145 1.0532 H 1 UNK 0.0814 @BOND 1 4 5 1 2 4 3 1 3 5 6 1 4 1 3 1 5 3 2 1 6 6 7 1 7 2 7 1 8 1 8 1 9 1 9 1 10 1 10 1 11 2 11 1 12 2 12 1 13 3 13 1 14 4 14 1 15 4 15 1 16 5 16 1 17 5 17 1 18 6 18 1 19 6 19 1 20 7 20 1 21 7 21 1 @MOLECULE FDBF02397 24 24 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.6650 -1.0030 -0.3340 C.3 1 UNK -0.0125 2 N -2.6170 -0.7220 1.1050 N.4 1 UNK 0.2291 3 C1 -2.1020 -0.4910 -0.2510 C.3 1 UNK -0.0229 4 C2 -2.9840 -1.1910 -1.2940 C.3 1 UNK -0.0095 5 C3 -4.4400 -0.7510 -1.1730 C.3 1 UNK -0.0432 6 C4 -4.9310 -0.9170 0.2610 C.3 1 UNK -0.0124 7 C5 -3.9890 -0.2370 1.2510 C.3 1 UNK -0.0334 8 C6 0.2980 -0.2900 0.6320 C.3 1 UNK -0.0602 9 H -0.3111 -0.8580 -1.3333 H 1 UNK 0.0317 10 H1 -0.6825 -2.0359 -0.0553 H 1 UNK 0.0317 11 H2 -2.0206 -0.2336 1.7730 H 1 UNK 0.2016 12 H3 -2.6141 -1.7269 1.2800 H 1 UNK 0.2016 13 H4 -2.1190 0.5582 -0.4604 H 1 UNK 0.0850 14 H5 -2.6264 -0.9477 -2.2727 H 1 UNK 0.0320 15 H6 -2.9347 -2.2464 -1.1248 H 1 UNK 0.0320 16 H7 -5.0437 -1.3490 -1.8233 H 1 UNK 0.0269 17 H8 -4.5134 0.2808 -1.4465 H 1 UNK 0.0269 18 H9 -4.9859 -1.9603 0.4922 H 1 UNK 0.0317 19 H10 -5.8951 -0.4602 0.3433 H 1 UNK 0.0317 20 H11 -4.3254 -0.4397 2.2463 H 1 UNK 0.0814 21 H12 -3.9962 0.8145 1.0532 H 1 UNK 0.0814 22 H13 0.3443 0.7504 0.3862 H 1 UNK 0.0232 23 H14 1.2737 -0.7207 0.5455 H 1 UNK 0.0232 24 H15 -0.0545 -0.4040 1.6358 H 1 UNK 0.0232 @BOND 1 4 5 1 2 4 3 1 3 5 6 1 4 1 3 1 5 1 8 1 6 3 2 1 7 6 7 1 8 2 7 1 9 1 9 1 10 1 10 1 11 2 11 1 12 2 12 1 13 3 13 1 14 4 14 1 15 4 15 1 16 5 16 1 17 5 17 1 18 6 18 1 19 6 19 1 20 7 20 1 21 7 21 1 22 8 22 1 23 8 23 1 24 8 24 1 @MOLECULE FDBF02398 19 19 0 0 0 SMALL GASTEIGER @ATOM 1 N -0.2820 0.8480 0.7720 N.4 1 UNK -0.3641 2 C 0.8920 1.4460 0.3950 C.3 1 UNK 0.0186 3 C1 1.7180 0.4690 -0.1160 C.3 1 UNK -0.0409 4 C2 1.0160 -0.7590 -0.0440 C.3 1 UNK -0.0442 5 C3 -0.2180 -0.4960 0.5080 C.3 1 UNK 0.0019 6 C4 1.1180 2.8990 0.5580 C.3 1 UNK -0.0064 7 C5 2.2850 3.2270 1.5180 C.3 1 UNK -0.0573 8 C6 1.3370 3.6320 -0.7860 C.3 1 UNK -0.0573 9 H -1.0530 1.3122 1.1711 H 1 UNK 0.1650 10 H1 2.6725 0.6066 -0.4836 H 1 UNK 0.0635 11 H2 1.3649 -1.6811 -0.3490 H 1 UNK 0.0632 12 H3 -0.9621 -1.1874 0.6905 H 1 UNK 0.0807 13 H4 0.2107 3.2602 0.9953 H 1 UNK 0.0358 14 H5 3.2030 2.8730 1.0975 H 1 UNK 0.0236 15 H6 2.1167 2.7491 2.4604 H 1 UNK 0.0236 16 H7 2.3428 4.2859 1.6604 H 1 UNK 0.0236 17 H8 2.2414 3.2834 -1.2392 H 1 UNK 0.0236 18 H9 1.4090 4.6850 -0.6104 H 1 UNK 0.0236 19 H10 0.5121 3.4348 -1.4384 H 1 UNK 0.0236 @BOND 1 8 6 1 2 3 4 1 3 3 2 1 4 4 5 1 5 2 6 1 6 2 1 1 7 5 1 1 8 6 7 1 9 1 9 1 10 3 10 1 11 4 11 1 12 5 12 1 13 6 13 1 14 7 14 1 15 7 15 1 16 7 16 1 17 8 17 1 18 8 18 1 19 8 19 1 @MOLECULE FDBF02400 24 25 0 0 0 SMALL GASTEIGER @ATOM 1 N -0.2820 0.8480 0.7720 N.4 1 UNK -0.3663 2 C 0.8920 1.4460 0.3950 C.3 1 UNK 0.0138 3 C1 1.7180 0.4690 -0.1160 C.3 1 UNK 0.0542 4 C2 1.0160 -0.7590 -0.0440 C.3 1 UNK -0.0323 5 C3 -0.2180 -0.4960 0.5080 C.3 1 UNK 0.0024 6 C4 5.4770 0.7370 0.1400 C.3 1 UNK 0.0337 7 C5 5.9840 1.0170 -1.1290 C.3 1 UNK -0.0405 8 C6 7.3590 1.1540 -1.3170 C.3 1 UNK -0.0600 9 C7 8.2280 1.0120 -0.2350 C.3 1 UNK -0.0616 10 C8 7.7210 0.7320 1.0340 C.3 1 UNK -0.0600 11 C9 6.3460 0.5950 1.2220 C.3 1 UNK -0.0405 12 O 3.2500 0.9490 -1.8220 O.2 1 UNK -0.2698 13 C10 3.0440 0.7040 -0.6180 C.2 1 UNK 0.2497 14 N1 4.0790 0.5990 0.3300 N.am 1 UNK -0.2815 15 H -1.0530 1.3122 1.1711 H 1 UNK 0.1648 16 H1 1.1173 2.4496 0.4789 H 1 UNK 0.0814 17 H2 1.3649 -1.6811 -0.3490 H 1 UNK 0.0640 18 H3 -0.9621 -1.1874 0.6905 H 1 UNK 0.0807 19 H4 5.3411 1.1228 -1.9293 H 1 UNK 0.0636 20 H5 7.7335 1.3604 -2.2562 H 1 UNK 0.0618 21 H6 9.2456 1.1141 -0.3733 H 1 UNK 0.0618 22 H7 8.3639 0.6262 1.8343 H 1 UNK 0.0618 23 H8 5.9715 0.3886 2.1612 H 1 UNK 0.0636 24 H9 3.7928 0.4028 1.2513 H 1 UNK 0.1551 @BOND 1 12 13 2 2 8 7 1 3 8 9 1 4 7 6 1 5 13 3 1 6 13 14 am 7 9 10 1 8 3 4 1 9 3 2 1 10 4 5 1 11 6 14 1 12 6 11 1 13 2 1 1 14 5 1 1 15 10 11 1 16 1 15 1 17 2 16 1 18 4 17 1 19 5 18 1 20 7 19 1 21 8 20 1 22 9 21 1 23 10 22 1 24 11 23 1 25 14 24 1 @MOLECULE FDBF02401 22 22 0 0 0 SMALL GASTEIGER @ATOM 1 N -0.2820 0.8480 0.7720 N.4 1 UNK -0.3532 2 C 0.8920 1.4460 0.3950 C.3 1 UNK 0.0209 3 C1 1.7180 0.4690 -0.1160 C.3 1 UNK -0.0407 4 C2 1.0160 -0.7590 -0.0440 C.3 1 UNK -0.0440 5 C3 -0.2180 -0.4960 0.5080 C.3 1 UNK 0.0045 6 C4 -1.4200 1.5450 1.3590 C.3 1 UNK 0.0116 7 C5 1.1180 2.8990 0.5580 C.3 1 UNK -0.0062 8 C6 2.2850 3.2270 1.5180 C.3 1 UNK -0.0573 9 C7 1.3370 3.6320 -0.7860 C.3 1 UNK -0.0573 10 H 2.6725 0.6066 -0.4836 H 1 UNK 0.0635 11 H1 1.3649 -1.6811 -0.3490 H 1 UNK 0.0633 12 H2 -0.9621 -1.1874 0.6905 H 1 UNK 0.0809 13 H3 -1.1919 2.5864 1.4504 H 1 UNK 0.0456 14 H4 -1.6264 1.1387 2.3271 H 1 UNK 0.0456 15 H5 -2.2769 1.4214 0.7303 H 1 UNK 0.0456 16 H6 0.2107 3.2602 0.9953 H 1 UNK 0.0358 17 H7 3.2030 2.8730 1.0975 H 1 UNK 0.0236 18 H8 2.1167 2.7491 2.4604 H 1 UNK 0.0236 19 H9 2.3428 4.2859 1.6604 H 1 UNK 0.0236 20 H10 2.2414 3.2834 -1.2392 H 1 UNK 0.0236 21 H11 1.4090 4.6850 -0.6104 H 1 UNK 0.0236 22 H12 0.5121 3.4348 -1.4384 H 1 UNK 0.0236 @BOND 1 9 7 1 2 3 4 1 3 3 2 1 4 4 5 1 5 2 7 1 6 2 1 1 7 5 1 1 8 7 8 1 9 1 6 1 10 3 10 1 11 4 11 1 12 5 12 1 13 6 13 1 14 6 14 1 15 6 15 1 16 7 16 1 17 8 17 1 18 8 18 1 19 8 19 1 20 9 20 1 21 9 21 1 22 9 22 1 @MOLECULE FDBF02403 16 16 0 0 0 SMALL GASTEIGER @ATOM 1 N -0.2820 0.8480 0.7720 N.4 1 UNK -0.3535 2 C 0.8920 1.4460 0.3950 C.3 1 UNK 0.0046 3 C1 1.7180 0.4690 -0.1160 C.3 1 UNK -0.0442 4 C2 1.0160 -0.7590 -0.0440 C.3 1 UNK -0.0442 5 C3 -0.2180 -0.4960 0.5080 C.3 1 UNK 0.0046 6 C4 -1.4200 1.5450 1.3590 C.3 1 UNK 0.0199 7 C5 -2.4230 2.0670 0.3230 C.3 1 UNK -0.0471 8 H 1.1173 2.4496 0.4789 H 1 UNK 0.0809 9 H1 2.6725 0.6066 -0.4836 H 1 UNK 0.0632 10 H2 1.3649 -1.6811 -0.3490 H 1 UNK 0.0632 11 H3 -0.9621 -1.1874 0.6905 H 1 UNK 0.0809 12 H4 -1.9302 0.8686 2.0125 H 1 UNK 0.0489 13 H5 -1.0321 2.3974 1.8766 H 1 UNK 0.0489 14 H6 -2.8367 1.2428 -0.2197 H 1 UNK 0.0247 15 H7 -1.9239 2.7265 -0.3559 H 1 UNK 0.0247 16 H8 -3.2082 2.5959 0.8217 H 1 UNK 0.0247 @BOND 1 3 4 1 2 3 2 1 3 4 5 1 4 7 6 1 5 2 1 1 6 5 1 1 7 1 6 1 8 2 8 1 9 3 9 1 10 4 10 1 11 5 11 1 12 6 12 1 13 6 13 1 14 7 14 1 15 7 15 1 16 7 16 1 @MOLECULE FDBF02405 23 24 0 0 0 SMALL GASTEIGER @ATOM 1 N -0.2820 0.8480 0.7720 N.4 1 UNK -0.3497 2 C 0.8920 1.4460 0.3950 C.3 1 UNK 0.0048 3 C1 1.7180 0.4690 -0.1160 C.3 1 UNK -0.0436 4 C2 1.0160 -0.7590 -0.0440 C.3 1 UNK -0.0362 5 C3 -0.2180 -0.4960 0.5080 C.3 1 UNK 0.0488 6 C4 -1.4200 1.5450 1.3590 C.3 1 UNK 0.0119 7 F -4.4440 -3.9600 1.6320 F 1 UNK -0.2055 8 C5 -3.4300 -3.1280 1.3620 C.3 1 UNK 0.1234 9 C6 -3.3540 -2.5010 0.1180 C.3 1 UNK -0.0258 10 C7 -2.2970 -1.6350 -0.1620 C.3 1 UNK -0.0499 11 C8 -1.3170 -1.3950 0.8000 C.3 1 UNK -0.0014 12 C9 -1.3930 -2.0230 2.0440 C.3 1 UNK -0.0499 13 C10 -2.4490 -2.8890 2.3250 C.3 1 UNK -0.0258 14 H 1.1173 2.4496 0.4789 H 1 UNK 0.0809 15 H1 2.6725 0.6066 -0.4836 H 1 UNK 0.0633 16 H2 1.3649 -1.6811 -0.3490 H 1 UNK 0.0639 17 H3 -1.1919 2.5864 1.4504 H 1 UNK 0.0456 18 H4 -1.6264 1.1387 2.3271 H 1 UNK 0.0456 19 H5 -2.2769 1.4214 0.7303 H 1 UNK 0.0456 20 H6 -4.0793 -2.6778 -0.5945 H 1 UNK 0.0646 21 H7 -2.2404 -1.1714 -1.0823 H 1 UNK 0.0625 22 H8 -0.6673 -1.8463 2.7562 H 1 UNK 0.0625 23 H9 -2.5050 -3.3531 3.2450 H 1 UNK 0.0646 @BOND 1 10 9 1 2 10 11 1 3 3 4 1 4 3 2 1 5 4 5 1 6 9 8 1 7 2 1 1 8 5 1 1 9 5 11 1 10 1 6 1 11 11 12 1 12 8 7 1 13 8 13 1 14 12 13 1 15 2 14 1 16 3 15 1 17 4 16 1 18 6 17 1 19 6 18 1 20 6 19 1 21 9 20 1 22 10 21 1 23 12 22 1 24 13 23 1 @MOLECULE FDBF02407 17 17 0 0 0 SMALL GASTEIGER @ATOM 1 N -0.2820 0.8480 0.7720 N.4 1 UNK -0.3555 2 C 0.8920 1.4460 0.3950 C.3 1 UNK 0.0164 3 C1 1.7180 0.4690 -0.1160 C.3 1 UNK 0.0539 4 C2 1.0160 -0.7590 -0.0440 C.3 1 UNK -0.0321 5 C3 -0.2180 -0.4960 0.5080 C.3 1 UNK 0.0050 6 C4 -1.4200 1.5450 1.3590 C.3 1 UNK 0.0113 7 O 3.2500 0.9490 -1.8220 O.2 1 UNK -0.2704 8 C5 3.0440 0.7040 -0.6180 C.2 1 UNK 0.2430 9 N1 4.0790 0.5990 0.3300 N.am 1 UNK -0.3253 10 H 1.1173 2.4496 0.4789 H 1 UNK 0.0816 11 H1 1.3649 -1.6811 -0.3490 H 1 UNK 0.0640 12 H2 -0.9621 -1.1874 0.6905 H 1 UNK 0.0809 13 H3 -1.1919 2.5864 1.4504 H 1 UNK 0.0455 14 H4 -1.6264 1.1387 2.3271 H 1 UNK 0.0455 15 H5 -2.2769 1.4214 0.7303 H 1 UNK 0.0455 16 H6 5.0133 0.7472 0.0572 H 1 UNK 0.1453 17 H7 3.8687 0.3774 1.2659 H 1 UNK 0.1453 @BOND 1 7 8 2 2 8 3 1 3 8 9 am 4 3 4 1 5 3 2 1 6 4 5 1 7 2 1 1 8 5 1 1 9 1 6 1 10 2 10 1 11 4 11 1 12 5 12 1 13 6 13 1 14 6 14 1 15 6 15 1 16 9 16 1 17 9 17 1 @MOLECULE FDBF02408 23 24 0 0 0 SMALL GASTEIGER @ATOM 1 N -0.2820 0.8480 0.7720 N.4 1 UNK -0.3557 2 C 0.8920 1.4460 0.3950 C.3 1 UNK 0.0049 3 C1 1.7180 0.4690 -0.1160 C.3 1 UNK -0.0365 4 C2 1.0160 -0.7590 -0.0440 C.3 1 UNK -0.0004 5 C3 -0.2180 -0.4960 0.5080 C.3 1 UNK 0.0120 6 C4 -1.4200 1.5450 1.3590 C.3 1 UNK 0.0113 7 C5 1.4400 -2.0720 -0.4490 C.3 1 UNK -0.0165 8 C6 2.0980 -2.9030 0.4570 C.3 1 UNK -0.0540 9 C7 2.5090 -4.1760 0.0640 C.3 1 UNK -0.0612 10 C8 2.2630 -4.6190 -1.2350 C.3 1 UNK -0.0617 11 C9 1.6050 -3.7880 -2.1420 C.3 1 UNK -0.0612 12 C10 1.1930 -2.5140 -1.7490 C.3 1 UNK -0.0540 13 H 1.1173 2.4496 0.4789 H 1 UNK 0.0809 14 H1 2.6725 0.6066 -0.4836 H 1 UNK 0.0639 15 H2 -0.9621 -1.1874 0.6905 H 1 UNK 0.0815 16 H3 -1.1919 2.5864 1.4504 H 1 UNK 0.0455 17 H4 -1.6264 1.1387 2.3271 H 1 UNK 0.0455 18 H5 -2.2769 1.4214 0.7303 H 1 UNK 0.0455 19 H6 2.2808 -2.5757 1.4185 H 1 UNK 0.0624 20 H7 2.9956 -4.7908 0.7350 H 1 UNK 0.0618 21 H8 2.5676 -5.5613 -1.5254 H 1 UNK 0.0618 22 H9 1.4229 -4.1154 -3.1036 H 1 UNK 0.0618 23 H10 0.7059 -1.8991 -2.4196 H 1 UNK 0.0624 @BOND 1 11 12 1 2 11 10 1 3 12 7 1 4 10 9 1 5 7 4 1 6 7 8 1 7 3 4 1 8 3 2 1 9 4 5 1 10 9 8 1 11 2 1 1 12 5 1 1 13 1 6 1 14 2 13 1 15 3 14 1 16 5 15 1 17 6 16 1 18 6 17 1 19 6 18 1 20 8 19 1 21 9 20 1 22 10 21 1 23 11 22 1 24 12 23 1 @MOLECULE FDBF02409 26 26 0 0 0 SMALL GASTEIGER @ATOM 1 N -0.2820 0.8480 0.7720 N.4 1 UNK -0.3526 2 C 0.8920 1.4460 0.3950 C.3 1 UNK 0.0331 3 C1 1.7180 0.4690 -0.1160 C.3 1 UNK 0.0574 4 C2 1.0160 -0.7590 -0.0440 C.3 1 UNK -0.0318 5 C3 -0.2180 -0.4960 0.5080 C.3 1 UNK 0.0053 6 C4 -1.4200 1.5450 1.3590 C.3 1 UNK 0.0116 7 O 3.2500 0.9490 -1.8220 O.2 1 UNK -0.2704 8 C5 3.0440 0.7040 -0.6180 C.2 1 UNK 0.2433 9 N1 4.0790 0.5990 0.3300 N.am 1 UNK -0.3253 10 C6 1.1180 2.8990 0.5580 C.3 1 UNK -0.0055 11 C7 2.2850 3.2270 1.5180 C.3 1 UNK -0.0573 12 C8 1.3370 3.6320 -0.7860 C.3 1 UNK -0.0573 13 H 1.3649 -1.6811 -0.3490 H 1 UNK 0.0640 14 H1 -0.9621 -1.1874 0.6905 H 1 UNK 0.0809 15 H2 -1.1919 2.5864 1.4504 H 1 UNK 0.0456 16 H3 -1.6264 1.1387 2.3271 H 1 UNK 0.0456 17 H4 -2.2769 1.4214 0.7303 H 1 UNK 0.0456 18 H5 5.0133 0.7472 0.0572 H 1 UNK 0.1453 19 H6 3.8687 0.3774 1.2659 H 1 UNK 0.1453 20 H7 0.2107 3.2602 0.9953 H 1 UNK 0.0358 21 H8 3.2030 2.8730 1.0975 H 1 UNK 0.0236 22 H9 2.1167 2.7491 2.4604 H 1 UNK 0.0236 23 H10 2.3428 4.2859 1.6604 H 1 UNK 0.0236 24 H11 2.2414 3.2834 -1.2392 H 1 UNK 0.0236 25 H12 1.4090 4.6850 -0.6104 H 1 UNK 0.0236 26 H13 0.5121 3.4348 -1.4384 H 1 UNK 0.0236 @BOND 1 7 8 2 2 12 10 1 3 8 3 1 4 8 9 am 5 3 4 1 6 3 2 1 7 4 5 1 8 2 10 1 9 2 1 1 10 5 1 1 11 10 11 1 12 1 6 1 13 4 13 1 14 5 14 1 15 6 15 1 16 6 16 1 17 6 17 1 18 9 18 1 19 9 19 1 20 10 20 1 21 11 21 1 22 11 22 1 23 11 23 1 24 12 24 1 25 12 25 1 26 12 26 1 @MOLECULE FDBF02410 26 27 0 0 0 SMALL GASTEIGER @ATOM 1 N -0.2820 0.8480 0.7720 N.4 1 UNK -0.3469 2 C 0.8920 1.4460 0.3950 C.3 1 UNK 0.0051 3 C1 1.7180 0.4690 -0.1160 C.3 1 UNK -0.0436 4 C2 1.0160 -0.7590 -0.0440 C.3 1 UNK -0.0362 5 C3 -0.2180 -0.4960 0.5080 C.3 1 UNK 0.0490 6 C4 -1.4200 1.5450 1.3590 C.3 1 UNK 0.0205 7 F -4.4440 -3.9600 1.6320 F 1 UNK -0.2055 8 C5 -3.4300 -3.1280 1.3620 C.3 1 UNK 0.1234 9 C6 -3.3540 -2.5010 0.1180 C.3 1 UNK -0.0258 10 C7 -2.2970 -1.6350 -0.1620 C.3 1 UNK -0.0499 11 C8 -1.3170 -1.3950 0.8000 C.3 1 UNK -0.0014 12 C9 -1.3930 -2.0230 2.0440 C.3 1 UNK -0.0499 13 C10 -2.4490 -2.8890 2.3250 C.3 1 UNK -0.0258 14 C11 -2.4230 2.0670 0.3230 C.3 1 UNK -0.0471 15 H 1.1173 2.4496 0.4789 H 1 UNK 0.0809 16 H1 2.6725 0.6066 -0.4836 H 1 UNK 0.0633 17 H2 1.3649 -1.6811 -0.3490 H 1 UNK 0.0639 18 H3 -1.9302 0.8686 2.0125 H 1 UNK 0.0489 19 H4 -1.0321 2.3974 1.8766 H 1 UNK 0.0489 20 H5 -4.0793 -2.6778 -0.5945 H 1 UNK 0.0646 21 H6 -2.2404 -1.1714 -1.0823 H 1 UNK 0.0625 22 H7 -0.6673 -1.8463 2.7562 H 1 UNK 0.0625 23 H8 -2.5050 -3.3531 3.2450 H 1 UNK 0.0646 24 H9 -2.8367 1.2428 -0.2197 H 1 UNK 0.0247 25 H10 -1.9239 2.7265 -0.3559 H 1 UNK 0.0247 26 H11 -3.2082 2.5959 0.8217 H 1 UNK 0.0247 @BOND 1 10 9 1 2 10 11 1 3 3 4 1 4 3 2 1 5 4 5 1 6 9 8 1 7 14 6 1 8 2 1 1 9 5 1 1 10 5 11 1 11 1 6 1 12 11 12 1 13 8 7 1 14 8 13 1 15 12 13 1 16 2 15 1 17 3 16 1 18 4 17 1 19 6 18 1 20 6 19 1 21 9 20 1 22 10 21 1 23 12 22 1 24 13 23 1 25 14 24 1 26 14 25 1 27 14 26 1 @MOLECULE FDBF02411 20 20 0 0 0 SMALL GASTEIGER @ATOM 1 N -0.2820 0.8480 0.7720 N.4 1 UNK -0.3532 2 C 0.8920 1.4460 0.3950 C.3 1 UNK 0.0046 3 C1 1.7180 0.4690 -0.1160 C.3 1 UNK -0.0442 4 C2 1.0160 -0.7590 -0.0440 C.3 1 UNK -0.0442 5 C3 -0.2180 -0.4960 0.5080 C.3 1 UNK 0.0046 6 C4 -1.4200 1.5450 1.3590 C.3 1 UNK 0.0248 7 C5 -3.6330 2.7880 0.9350 C.3 1 UNK 0.0458 8 O -3.1840 3.9130 1.6930 O.3 1 UNK -0.3949 9 C6 -2.4230 2.0670 0.3230 C.3 1 UNK -0.0117 10 H 1.1173 2.4496 0.4789 H 1 UNK 0.0809 11 H1 2.6725 0.6066 -0.4836 H 1 UNK 0.0632 12 H2 1.3649 -1.6811 -0.3490 H 1 UNK 0.0632 13 H3 -0.9621 -1.1874 0.6905 H 1 UNK 0.0809 14 H4 -1.9302 0.8686 2.0125 H 1 UNK 0.0492 15 H5 -1.0321 2.3974 1.8766 H 1 UNK 0.0492 16 H6 -4.1627 2.1146 1.5759 H 1 UNK 0.0558 17 H7 -4.2826 3.1214 0.1528 H 1 UNK 0.0558 18 H8 -2.5951 3.6109 2.4021 H 1 UNK 0.2094 19 H9 -1.9143 2.7518 -0.3229 H 1 UNK 0.0304 20 H10 -2.8021 1.2134 -0.1991 H 1 UNK 0.0304 @BOND 1 3 4 1 2 3 2 1 3 4 5 1 4 9 7 1 5 9 6 1 6 2 1 1 7 5 1 1 8 1 6 1 9 7 8 1 10 2 10 1 11 3 11 1 12 4 12 1 13 5 13 1 14 6 14 1 15 6 15 1 16 7 16 1 17 7 17 1 18 8 18 1 19 9 19 1 20 9 20 1 @MOLECULE FDBF02412 20 20 0 0 0 SMALL GASTEIGER @ATOM 1 N -0.2820 0.8480 0.7720 N.4 1 UNK -0.3528 2 C 0.8920 1.4460 0.3950 C.3 1 UNK 0.0167 3 C1 1.7180 0.4690 -0.1160 C.3 1 UNK 0.0539 4 C2 1.0160 -0.7590 -0.0440 C.3 1 UNK -0.0321 5 C3 -0.2180 -0.4960 0.5080 C.3 1 UNK 0.0053 6 C4 -1.4200 1.5450 1.3590 C.3 1 UNK 0.0199 7 O 3.2500 0.9490 -1.8220 O.2 1 UNK -0.2704 8 C5 3.0440 0.7040 -0.6180 C.2 1 UNK 0.2430 9 N1 4.0790 0.5990 0.3300 N.am 1 UNK -0.3253 10 C6 -2.4230 2.0670 0.3230 C.3 1 UNK -0.0471 11 H 1.1173 2.4496 0.4789 H 1 UNK 0.0816 12 H1 1.3649 -1.6811 -0.3490 H 1 UNK 0.0640 13 H2 -0.9621 -1.1874 0.6905 H 1 UNK 0.0809 14 H3 -1.9302 0.8686 2.0125 H 1 UNK 0.0489 15 H4 -1.0321 2.3974 1.8766 H 1 UNK 0.0489 16 H5 5.0133 0.7472 0.0572 H 1 UNK 0.1453 17 H6 3.8687 0.3774 1.2659 H 1 UNK 0.1453 18 H7 -2.8367 1.2428 -0.2197 H 1 UNK 0.0247 19 H8 -1.9239 2.7265 -0.3559 H 1 UNK 0.0247 20 H9 -3.2082 2.5959 0.8217 H 1 UNK 0.0247 @BOND 1 7 8 2 2 8 3 1 3 8 9 am 4 3 4 1 5 3 2 1 6 4 5 1 7 10 6 1 8 2 1 1 9 5 1 1 10 1 6 1 11 2 11 1 12 4 12 1 13 5 13 1 14 6 14 1 15 6 15 1 16 9 16 1 17 9 17 1 18 10 18 1 19 10 19 1 20 10 20 1 @MOLECULE FDBF02413 26 27 0 0 0 SMALL GASTEIGER @ATOM 1 N -0.2820 0.8480 0.7720 N.4 1 UNK -0.3529 2 C 0.8920 1.4460 0.3950 C.3 1 UNK 0.0052 3 C1 1.7180 0.4690 -0.1160 C.3 1 UNK -0.0365 4 C2 1.0160 -0.7590 -0.0440 C.3 1 UNK -0.0004 5 C3 -0.2180 -0.4960 0.5080 C.3 1 UNK 0.0123 6 C4 -1.4200 1.5450 1.3590 C.3 1 UNK 0.0199 7 C5 1.4400 -2.0720 -0.4490 C.3 1 UNK -0.0165 8 C6 2.0980 -2.9030 0.4570 C.3 1 UNK -0.0540 9 C7 2.5090 -4.1760 0.0640 C.3 1 UNK -0.0612 10 C8 2.2630 -4.6190 -1.2350 C.3 1 UNK -0.0617 11 C9 1.6050 -3.7880 -2.1420 C.3 1 UNK -0.0612 12 C10 1.1930 -2.5140 -1.7490 C.3 1 UNK -0.0540 13 C11 -2.4230 2.0670 0.3230 C.3 1 UNK -0.0471 14 H 1.1173 2.4496 0.4789 H 1 UNK 0.0809 15 H1 2.6725 0.6066 -0.4836 H 1 UNK 0.0639 16 H2 -0.9621 -1.1874 0.6905 H 1 UNK 0.0815 17 H3 -1.9302 0.8686 2.0125 H 1 UNK 0.0489 18 H4 -1.0321 2.3974 1.8766 H 1 UNK 0.0489 19 H5 2.2808 -2.5757 1.4185 H 1 UNK 0.0624 20 H6 2.9956 -4.7908 0.7350 H 1 UNK 0.0618 21 H7 2.5676 -5.5613 -1.5254 H 1 UNK 0.0618 22 H8 1.4229 -4.1154 -3.1036 H 1 UNK 0.0618 23 H9 0.7059 -1.8991 -2.4196 H 1 UNK 0.0624 24 H10 -2.8367 1.2428 -0.2197 H 1 UNK 0.0247 25 H11 -1.9239 2.7265 -0.3559 H 1 UNK 0.0247 26 H12 -3.2082 2.5959 0.8217 H 1 UNK 0.0247 @BOND 1 11 12 1 2 11 10 1 3 12 7 1 4 10 9 1 5 7 4 1 6 7 8 1 7 3 4 1 8 3 2 1 9 4 5 1 10 9 8 1 11 13 6 1 12 2 1 1 13 5 1 1 14 1 6 1 15 2 14 1 16 3 15 1 17 5 16 1 18 6 17 1 19 6 18 1 20 8 19 1 21 9 20 1 22 10 21 1 23 11 22 1 24 12 23 1 25 13 24 1 26 13 25 1 27 13 26 1 @MOLECULE FDBF02414 27 28 0 0 0 SMALL GASTEIGER @ATOM 1 N -0.2820 0.8480 0.7720 N.4 1 UNK -0.3490 2 C 0.8920 1.4460 0.3950 C.3 1 UNK 0.0169 3 C1 1.7180 0.4690 -0.1160 C.3 1 UNK 0.0545 4 C2 1.0160 -0.7590 -0.0440 C.3 1 UNK -0.0241 5 C3 -0.2180 -0.4960 0.5080 C.3 1 UNK 0.0496 6 C4 -1.4200 1.5450 1.3590 C.3 1 UNK 0.0119 7 F -4.4440 -3.9600 1.6320 F 1 UNK -0.2055 8 C5 -3.4300 -3.1280 1.3620 C.3 1 UNK 0.1234 9 C6 -3.3540 -2.5010 0.1180 C.3 1 UNK -0.0258 10 C7 -2.2970 -1.6350 -0.1620 C.3 1 UNK -0.0499 11 C8 -1.3170 -1.3950 0.8000 C.3 1 UNK -0.0013 12 C9 -1.3930 -2.0230 2.0440 C.3 1 UNK -0.0499 13 C10 -2.4490 -2.8890 2.3250 C.3 1 UNK -0.0258 14 O 3.2500 0.9490 -1.8220 O.2 1 UNK -0.2704 15 C11 3.0440 0.7040 -0.6180 C.2 1 UNK 0.2430 16 N1 4.0790 0.5990 0.3300 N.am 1 UNK -0.3253 17 H 1.1173 2.4496 0.4789 H 1 UNK 0.0816 18 H1 1.3649 -1.6811 -0.3490 H 1 UNK 0.0646 19 H2 -1.1919 2.5864 1.4504 H 1 UNK 0.0456 20 H3 -1.6264 1.1387 2.3271 H 1 UNK 0.0456 21 H4 -2.2769 1.4214 0.7303 H 1 UNK 0.0456 22 H5 -4.0793 -2.6778 -0.5945 H 1 UNK 0.0646 23 H6 -2.2404 -1.1714 -1.0823 H 1 UNK 0.0625 24 H7 -0.6673 -1.8463 2.7562 H 1 UNK 0.0625 25 H8 -2.5050 -3.3531 3.2450 H 1 UNK 0.0646 26 H9 5.0133 0.7472 0.0572 H 1 UNK 0.1453 27 H10 3.8687 0.3774 1.2659 H 1 UNK 0.1453 @BOND 1 14 15 2 2 15 3 1 3 15 16 am 4 10 9 1 5 10 11 1 6 3 4 1 7 3 2 1 8 4 5 1 9 9 8 1 10 2 1 1 11 5 1 1 12 5 11 1 13 1 6 1 14 11 12 1 15 8 7 1 16 8 13 1 17 12 13 1 18 2 17 1 19 4 18 1 20 6 19 1 21 6 20 1 22 6 21 1 23 9 22 1 24 10 23 1 25 12 24 1 26 13 25 1 27 16 26 1 28 16 27 1 @MOLECULE FDBF02415 27 28 0 0 0 SMALL GASTEIGER @ATOM 1 N -0.2820 0.8480 0.7720 N.4 1 UNK -0.3549 2 C 0.8920 1.4460 0.3950 C.3 1 UNK 0.0170 3 C1 1.7180 0.4690 -0.1160 C.3 1 UNK 0.0616 4 C2 1.0160 -0.7590 -0.0440 C.3 1 UNK 0.0117 5 C3 -0.2180 -0.4960 0.5080 C.3 1 UNK 0.0127 6 C4 -1.4200 1.5450 1.3590 C.3 1 UNK 0.0114 7 C5 1.4400 -2.0720 -0.4490 C.3 1 UNK -0.0157 8 C6 2.0980 -2.9030 0.4570 C.3 1 UNK -0.0540 9 C7 2.5090 -4.1760 0.0640 C.3 1 UNK -0.0612 10 C8 2.2630 -4.6190 -1.2350 C.3 1 UNK -0.0617 11 C9 1.6050 -3.7880 -2.1420 C.3 1 UNK -0.0612 12 C10 1.1930 -2.5140 -1.7490 C.3 1 UNK -0.0540 13 O 3.2500 0.9490 -1.8220 O.2 1 UNK -0.2703 14 C11 3.0440 0.7040 -0.6180 C.2 1 UNK 0.2436 15 N1 4.0790 0.5990 0.3300 N.am 1 UNK -0.3253 16 H 1.1173 2.4496 0.4789 H 1 UNK 0.0816 17 H1 -0.9621 -1.1874 0.6905 H 1 UNK 0.0815 18 H2 -1.1919 2.5864 1.4504 H 1 UNK 0.0455 19 H3 -1.6264 1.1387 2.3271 H 1 UNK 0.0455 20 H4 -2.2769 1.4214 0.7303 H 1 UNK 0.0455 21 H5 2.2808 -2.5757 1.4185 H 1 UNK 0.0624 22 H6 2.9956 -4.7908 0.7350 H 1 UNK 0.0618 23 H7 2.5676 -5.5613 -1.5254 H 1 UNK 0.0618 24 H8 1.4229 -4.1154 -3.1036 H 1 UNK 0.0618 25 H9 0.7059 -1.8991 -2.4196 H 1 UNK 0.0624 26 H10 5.0133 0.7472 0.0572 H 1 UNK 0.1453 27 H11 3.8687 0.3774 1.2659 H 1 UNK 0.1453 @BOND 1 11 12 1 2 11 10 1 3 13 14 2 4 12 7 1 5 10 9 1 6 14 3 1 7 14 15 am 8 7 4 1 9 7 8 1 10 3 4 1 11 3 2 1 12 4 5 1 13 9 8 1 14 2 1 1 15 5 1 1 16 1 6 1 17 2 16 1 18 5 17 1 19 6 18 1 20 6 19 1 21 6 20 1 22 8 21 1 23 9 22 1 24 10 23 1 25 11 24 1 26 12 25 1 27 15 26 1 28 15 27 1 @MOLECULE FDBF02416 27 28 0 0 0 SMALL GASTEIGER @ATOM 1 N -0.2820 0.8480 0.7720 N.4 1 UNK -0.3555 2 C 0.8920 1.4460 0.3950 C.3 1 UNK 0.0164 3 C1 1.7180 0.4690 -0.1160 C.3 1 UNK 0.0544 4 C2 1.0160 -0.7590 -0.0440 C.3 1 UNK -0.0321 5 C3 -0.2180 -0.4960 0.5080 C.3 1 UNK 0.0050 6 C4 5.4770 0.7370 0.1400 C.3 1 UNK 0.0337 7 C5 5.9840 1.0170 -1.1290 C.3 1 UNK -0.0405 8 C6 7.3590 1.1540 -1.3170 C.3 1 UNK -0.0600 9 C7 8.2280 1.0120 -0.2350 C.3 1 UNK -0.0616 10 C8 7.7210 0.7320 1.0340 C.3 1 UNK -0.0600 11 C9 6.3460 0.5950 1.2220 C.3 1 UNK -0.0405 12 O 3.2500 0.9490 -1.8220 O.2 1 UNK -0.2698 13 C10 3.0440 0.7040 -0.6180 C.2 1 UNK 0.2497 14 N1 4.0790 0.5990 0.3300 N.am 1 UNK -0.2815 15 C11 -1.4200 1.5450 1.3590 C.3 1 UNK 0.0113 16 H 1.1173 2.4496 0.4789 H 1 UNK 0.0816 17 H1 1.3649 -1.6811 -0.3490 H 1 UNK 0.0640 18 H2 -0.9621 -1.1874 0.6905 H 1 UNK 0.0809 19 H3 5.3411 1.1228 -1.9293 H 1 UNK 0.0636 20 H4 7.7335 1.3604 -2.2562 H 1 UNK 0.0618 21 H5 9.2456 1.1141 -0.3733 H 1 UNK 0.0618 22 H6 8.3639 0.6262 1.8343 H 1 UNK 0.0618 23 H7 5.9715 0.3886 2.1612 H 1 UNK 0.0636 24 H8 3.7928 0.4028 1.2513 H 1 UNK 0.1551 25 H9 -1.1919 2.5864 1.4504 H 1 UNK 0.0455 26 H10 -1.6264 1.1387 2.3271 H 1 UNK 0.0455 27 H11 -2.2769 1.4214 0.7303 H 1 UNK 0.0455 @BOND 1 12 13 2 2 8 7 1 3 8 9 1 4 7 6 1 5 13 3 1 6 13 14 am 7 9 10 1 8 3 4 1 9 3 2 1 10 4 5 1 11 6 14 1 12 6 11 1 13 2 1 1 14 5 1 1 15 1 15 1 16 10 11 1 17 2 16 1 18 4 17 1 19 5 18 1 20 7 19 1 21 8 20 1 22 9 21 1 23 10 22 1 24 11 23 1 25 14 24 1 26 15 25 1 27 15 26 1 28 15 27 1 @MOLECULE FDBF02417 25 25 0 0 0 SMALL GASTEIGER @ATOM 1 N -0.2820 0.8480 0.7720 N.4 1 UNK -0.3505 2 C 0.8920 1.4460 0.3950 C.3 1 UNK 0.0212 3 C1 1.7180 0.4690 -0.1160 C.3 1 UNK -0.0407 4 C2 1.0160 -0.7590 -0.0440 C.3 1 UNK -0.0439 5 C3 -0.2180 -0.4960 0.5080 C.3 1 UNK 0.0048 6 C4 -1.4200 1.5450 1.3590 C.3 1 UNK 0.0202 7 C5 1.1180 2.8990 0.5580 C.3 1 UNK -0.0062 8 C6 2.2850 3.2270 1.5180 C.3 1 UNK -0.0573 9 C7 1.3370 3.6320 -0.7860 C.3 1 UNK -0.0573 10 C8 -2.4230 2.0670 0.3230 C.3 1 UNK -0.0471 11 H 2.6725 0.6066 -0.4836 H 1 UNK 0.0635 12 H1 1.3649 -1.6811 -0.3490 H 1 UNK 0.0633 13 H2 -0.9621 -1.1874 0.6905 H 1 UNK 0.0809 14 H3 -1.9302 0.8686 2.0125 H 1 UNK 0.0489 15 H4 -1.0321 2.3974 1.8766 H 1 UNK 0.0489 16 H5 0.2107 3.2602 0.9953 H 1 UNK 0.0358 17 H6 3.2030 2.8730 1.0975 H 1 UNK 0.0236 18 H7 2.1167 2.7491 2.4604 H 1 UNK 0.0236 19 H8 2.3428 4.2859 1.6604 H 1 UNK 0.0236 20 H9 2.2414 3.2834 -1.2392 H 1 UNK 0.0236 21 H10 1.4090 4.6850 -0.6104 H 1 UNK 0.0236 22 H11 0.5121 3.4348 -1.4384 H 1 UNK 0.0236 23 H12 -2.8367 1.2428 -0.2197 H 1 UNK 0.0247 24 H13 -1.9239 2.7265 -0.3559 H 1 UNK 0.0247 25 H14 -3.2082 2.5959 0.8217 H 1 UNK 0.0247 @BOND 1 9 7 1 2 3 4 1 3 3 2 1 4 4 5 1 5 10 6 1 6 2 7 1 7 2 1 1 8 5 1 1 9 7 8 1 10 1 6 1 11 3 11 1 12 4 12 1 13 5 13 1 14 6 14 1 15 6 15 1 16 7 16 1 17 8 17 1 18 8 18 1 19 8 19 1 20 9 20 1 21 9 21 1 22 9 22 1 23 10 23 1 24 10 24 1 25 10 25 1 @MOLECULE FDBF02418 30 31 0 0 0 SMALL GASTEIGER @ATOM 1 C 5.4770 0.7370 0.1400 C.ar 1 UNK 0.0337 2 C1 5.9840 1.0170 -1.1290 C.ar 1 UNK -0.0405 3 C2 7.3590 1.1540 -1.3170 C.ar 1 UNK -0.0600 4 C3 8.2280 1.0120 -0.2350 C.ar 1 UNK -0.0616 5 C4 7.7210 0.7320 1.0340 C.ar 1 UNK -0.0600 6 C5 6.3460 0.5950 1.2220 C.ar 1 UNK -0.0405 7 N -0.2820 0.8480 0.7720 N.4 1 UNK -0.3528 8 C6 0.8920 1.4460 0.3950 C.3 1 UNK 0.0167 9 C7 1.7180 0.4690 -0.1160 C.3 1 UNK 0.0545 10 C8 1.0160 -0.7590 -0.0440 C.3 1 UNK -0.0321 11 C9 -0.2180 -0.4960 0.5080 C.3 1 UNK 0.0053 12 C10 -1.4200 1.5450 1.3590 C.3 1 UNK 0.0199 13 O 3.2500 0.9490 -1.8220 O.2 1 UNK -0.2698 14 C11 3.0440 0.7040 -0.6180 C.2 1 UNK 0.2497 15 N1 4.0790 0.5990 0.3300 N.am 1 UNK -0.2815 16 C12 -2.4230 2.0670 0.3230 C.3 1 UNK -0.0471 17 H 5.3411 1.1228 -1.9293 H 1 UNK 0.0636 18 H1 7.7335 1.3604 -2.2562 H 1 UNK 0.0618 19 H2 9.2456 1.1141 -0.3733 H 1 UNK 0.0618 20 H3 8.3639 0.6262 1.8343 H 1 UNK 0.0618 21 H4 5.9715 0.3886 2.1612 H 1 UNK 0.0636 22 H5 1.1173 2.4496 0.4789 H 1 UNK 0.0816 23 H6 1.3649 -1.6811 -0.3490 H 1 UNK 0.0640 24 H7 -0.9621 -1.1874 0.6905 H 1 UNK 0.0809 25 H8 -1.9302 0.8686 2.0125 H 1 UNK 0.0489 26 H9 -1.0321 2.3974 1.8766 H 1 UNK 0.0489 27 H10 3.7928 0.4028 1.2513 H 1 UNK 0.1551 28 H11 -2.8367 1.2428 -0.2197 H 1 UNK 0.0247 29 H12 -1.9239 2.7265 -0.3559 H 1 UNK 0.0247 30 H13 -3.2082 2.5959 0.8217 H 1 UNK 0.0247 @BOND 1 13 14 2 2 3 2 ar 3 3 4 ar 4 2 1 ar 5 14 9 1 6 14 15 am 7 4 5 ar 8 9 10 1 9 9 8 1 10 10 11 1 11 1 15 1 12 1 6 ar 13 16 12 1 14 8 7 1 15 11 7 1 16 7 12 1 17 5 6 ar 18 2 17 1 19 3 18 1 20 4 19 1 21 5 20 1 22 6 21 1 23 8 22 1 24 10 23 1 25 11 24 1 26 12 25 1 27 12 26 1 28 15 27 1 29 16 28 1 30 16 29 1 31 16 30 1 @MOLECULE FDBF02419 37 39 0 0 0 SMALL GASTEIGER @ATOM 1 C 5.4770 0.7370 0.1400 C.ar 1 UNK 0.0337 2 C1 5.9840 1.0170 -1.1290 C.ar 1 UNK -0.0405 3 C2 7.3590 1.1540 -1.3170 C.ar 1 UNK -0.0600 4 C3 8.2280 1.0120 -0.2350 C.ar 1 UNK -0.0616 5 C4 7.7210 0.7320 1.0340 C.ar 1 UNK -0.0600 6 C5 6.3460 0.5950 1.2220 C.ar 1 UNK -0.0405 7 C6 1.4400 -2.0720 -0.4490 C.ar 1 UNK -0.0157 8 C7 2.0980 -2.9030 0.4570 C.ar 1 UNK -0.0540 9 C8 2.5090 -4.1760 0.0640 C.ar 1 UNK -0.0612 10 C9 2.2630 -4.6190 -1.2350 C.ar 1 UNK -0.0617 11 C10 1.6050 -3.7880 -2.1420 C.ar 1 UNK -0.0612 12 C11 1.1930 -2.5140 -1.7490 C.ar 1 UNK -0.0540 13 N -0.2820 0.8480 0.7720 N.4 1 UNK -0.3549 14 C12 0.8920 1.4460 0.3950 C.3 1 UNK 0.0170 15 C13 1.7180 0.4690 -0.1160 C.3 1 UNK 0.0621 16 C14 1.0160 -0.7590 -0.0440 C.3 1 UNK 0.0117 17 C15 -0.2180 -0.4960 0.5080 C.3 1 UNK 0.0127 18 C16 -1.4200 1.5450 1.3590 C.3 1 UNK 0.0114 19 O 3.2500 0.9490 -1.8220 O.2 1 UNK -0.2698 20 C17 3.0440 0.7040 -0.6180 C.2 1 UNK 0.2503 21 N1 4.0790 0.5990 0.3300 N.am 1 UNK -0.2814 22 H 5.3411 1.1228 -1.9293 H 1 UNK 0.0636 23 H1 7.7335 1.3604 -2.2562 H 1 UNK 0.0618 24 H2 9.2456 1.1141 -0.3733 H 1 UNK 0.0618 25 H3 8.3639 0.6262 1.8343 H 1 UNK 0.0618 26 H4 5.9715 0.3886 2.1612 H 1 UNK 0.0636 27 H5 2.2808 -2.5757 1.4185 H 1 UNK 0.0624 28 H6 2.9956 -4.7908 0.7350 H 1 UNK 0.0618 29 H7 2.5676 -5.5613 -1.5254 H 1 UNK 0.0618 30 H8 1.4229 -4.1154 -3.1036 H 1 UNK 0.0618 31 H9 0.7059 -1.8991 -2.4196 H 1 UNK 0.0624 32 H10 1.1173 2.4496 0.4789 H 1 UNK 0.0816 33 H11 -0.9621 -1.1874 0.6905 H 1 UNK 0.0815 34 H12 -1.1919 2.5864 1.4504 H 1 UNK 0.0455 35 H13 -1.6264 1.1387 2.3271 H 1 UNK 0.0455 36 H14 -2.2769 1.4214 0.7303 H 1 UNK 0.0455 37 H15 3.7928 0.4028 1.2513 H 1 UNK 0.1551 @BOND 1 11 12 ar 2 11 10 ar 3 19 20 2 4 12 7 ar 5 3 2 ar 6 3 4 ar 7 10 9 ar 8 2 1 ar 9 20 15 1 10 20 21 am 11 7 16 1 12 7 8 ar 13 4 5 ar 14 15 16 1 15 15 14 1 16 16 17 1 17 9 8 ar 18 1 21 1 19 1 6 ar 20 14 13 1 21 17 13 1 22 13 18 1 23 5 6 ar 24 2 22 1 25 3 23 1 26 4 24 1 27 5 25 1 28 6 26 1 29 8 27 1 30 9 28 1 31 10 29 1 32 11 30 1 33 12 31 1 34 14 32 1 35 17 33 1 36 18 34 1 37 18 35 1 38 18 36 1 39 21 37 1 @MOLECULE FDBF02420 29 29 0 0 0 SMALL GASTEIGER @ATOM 1 N -0.2820 0.8480 0.7720 N.4 1 UNK -0.3498 2 C 0.8920 1.4460 0.3950 C.3 1 UNK 0.0334 3 C1 1.7180 0.4690 -0.1160 C.3 1 UNK 0.0574 4 C2 1.0160 -0.7590 -0.0440 C.3 1 UNK -0.0318 5 C3 -0.2180 -0.4960 0.5080 C.3 1 UNK 0.0056 6 C4 -1.4200 1.5450 1.3590 C.3 1 UNK 0.0202 7 O 3.2500 0.9490 -1.8220 O.2 1 UNK -0.2704 8 C5 3.0440 0.7040 -0.6180 C.2 1 UNK 0.2433 9 N1 4.0790 0.5990 0.3300 N.am 1 UNK -0.3253 10 C6 1.1180 2.8990 0.5580 C.3 1 UNK -0.0055 11 C7 2.2850 3.2270 1.5180 C.3 1 UNK -0.0573 12 C8 1.3370 3.6320 -0.7860 C.3 1 UNK -0.0573 13 C9 -2.4230 2.0670 0.3230 C.3 1 UNK -0.0471 14 H 1.3649 -1.6811 -0.3490 H 1 UNK 0.0640 15 H1 -0.9621 -1.1874 0.6905 H 1 UNK 0.0809 16 H2 -1.9302 0.8686 2.0125 H 1 UNK 0.0489 17 H3 -1.0321 2.3974 1.8766 H 1 UNK 0.0489 18 H4 5.0133 0.7472 0.0572 H 1 UNK 0.1453 19 H5 3.8687 0.3774 1.2659 H 1 UNK 0.1453 20 H6 0.2107 3.2602 0.9953 H 1 UNK 0.0358 21 H7 3.2030 2.8730 1.0975 H 1 UNK 0.0236 22 H8 2.1167 2.7491 2.4604 H 1 UNK 0.0236 23 H9 2.3428 4.2859 1.6604 H 1 UNK 0.0236 24 H10 2.2414 3.2834 -1.2392 H 1 UNK 0.0236 25 H11 1.4090 4.6850 -0.6104 H 1 UNK 0.0236 26 H12 0.5121 3.4348 -1.4384 H 1 UNK 0.0236 27 H13 -2.8367 1.2428 -0.2197 H 1 UNK 0.0247 28 H14 -1.9239 2.7265 -0.3559 H 1 UNK 0.0247 29 H15 -3.2082 2.5959 0.8217 H 1 UNK 0.0247 @BOND 1 7 8 2 2 12 10 1 3 8 3 1 4 8 9 am 5 3 4 1 6 3 2 1 7 4 5 1 8 13 6 1 9 2 10 1 10 2 1 1 11 5 1 1 12 10 11 1 13 1 6 1 14 4 14 1 15 5 15 1 16 6 16 1 17 6 17 1 18 9 18 1 19 9 19 1 20 10 20 1 21 11 21 1 22 11 22 1 23 11 23 1 24 12 24 1 25 12 25 1 26 12 26 1 27 13 27 1 28 13 28 1 29 13 29 1 @MOLECULE FDBF02421 36 37 0 0 0 SMALL GASTEIGER @ATOM 1 C 5.4770 0.7370 0.1400 C.ar 1 UNK 0.0337 2 C1 5.9840 1.0170 -1.1290 C.ar 1 UNK -0.0405 3 C2 7.3590 1.1540 -1.3170 C.ar 1 UNK -0.0600 4 C3 8.2280 1.0120 -0.2350 C.ar 1 UNK -0.0616 5 C4 7.7210 0.7320 1.0340 C.ar 1 UNK -0.0600 6 C5 6.3460 0.5950 1.2220 C.ar 1 UNK -0.0405 7 N -0.2820 0.8480 0.7720 N.4 1 UNK -0.3526 8 C6 0.8920 1.4460 0.3950 C.3 1 UNK 0.0331 9 C7 1.7180 0.4690 -0.1160 C.3 1 UNK 0.0579 10 C8 1.0160 -0.7590 -0.0440 C.3 1 UNK -0.0318 11 C9 -0.2180 -0.4960 0.5080 C.3 1 UNK 0.0053 12 C10 -1.4200 1.5450 1.3590 C.3 1 UNK 0.0116 13 O 3.2500 0.9490 -1.8220 O.2 1 UNK -0.2698 14 C11 3.0440 0.7040 -0.6180 C.2 1 UNK 0.2500 15 N1 4.0790 0.5990 0.3300 N.am 1 UNK -0.2815 16 C12 1.1180 2.8990 0.5580 C.3 1 UNK -0.0055 17 C13 2.2850 3.2270 1.5180 C.3 1 UNK -0.0573 18 C14 1.3370 3.6320 -0.7860 C.3 1 UNK -0.0573 19 H 5.3411 1.1228 -1.9293 H 1 UNK 0.0636 20 H1 7.7335 1.3604 -2.2562 H 1 UNK 0.0618 21 H2 9.2456 1.1141 -0.3733 H 1 UNK 0.0618 22 H3 8.3639 0.6262 1.8343 H 1 UNK 0.0618 23 H4 5.9715 0.3886 2.1612 H 1 UNK 0.0636 24 H5 1.3649 -1.6811 -0.3490 H 1 UNK 0.0640 25 H6 -0.9621 -1.1874 0.6905 H 1 UNK 0.0809 26 H7 -1.1919 2.5864 1.4504 H 1 UNK 0.0456 27 H8 -1.6264 1.1387 2.3271 H 1 UNK 0.0456 28 H9 -2.2769 1.4214 0.7303 H 1 UNK 0.0456 29 H10 3.7928 0.4028 1.2513 H 1 UNK 0.1551 30 H11 0.2107 3.2602 0.9953 H 1 UNK 0.0358 31 H12 3.2030 2.8730 1.0975 H 1 UNK 0.0236 32 H13 2.1167 2.7491 2.4604 H 1 UNK 0.0236 33 H14 2.3428 4.2859 1.6604 H 1 UNK 0.0236 34 H15 2.2414 3.2834 -1.2392 H 1 UNK 0.0236 35 H16 1.4090 4.6850 -0.6104 H 1 UNK 0.0236 36 H17 0.5121 3.4348 -1.4384 H 1 UNK 0.0236 @BOND 1 13 14 2 2 3 2 ar 3 3 4 ar 4 2 1 ar 5 18 16 1 6 14 9 1 7 14 15 am 8 4 5 ar 9 9 10 1 10 9 8 1 11 10 11 1 12 1 15 1 13 1 6 ar 14 8 16 1 15 8 7 1 16 11 7 1 17 16 17 1 18 7 12 1 19 5 6 ar 20 2 19 1 21 3 20 1 22 4 21 1 23 5 22 1 24 6 23 1 25 10 24 1 26 11 25 1 27 12 26 1 28 12 27 1 29 12 28 1 30 15 29 1 31 16 30 1 32 17 31 1 33 17 32 1 34 17 33 1 35 18 34 1 36 18 35 1 37 18 36 1 @MOLECULE FDBF02422 36 37 0 0 0 SMALL GASTEIGER @ATOM 1 N -0.2820 0.8480 0.7720 N.4 1 UNK -0.3459 2 C 0.8920 1.4460 0.3950 C.3 1 UNK 0.0336 3 C1 1.7180 0.4690 -0.1160 C.3 1 UNK 0.0580 4 C2 1.0160 -0.7590 -0.0440 C.3 1 UNK -0.0238 5 C3 -0.2180 -0.4960 0.5080 C.3 1 UNK 0.0498 6 C4 -1.4200 1.5450 1.3590 C.3 1 UNK 0.0122 7 F -4.4440 -3.9600 1.6320 F 1 UNK -0.2055 8 C5 -3.4300 -3.1280 1.3620 C.3 1 UNK 0.1234 9 C6 -3.3540 -2.5010 0.1180 C.3 1 UNK -0.0258 10 C7 -2.2970 -1.6350 -0.1620 C.3 1 UNK -0.0499 11 C8 -1.3170 -1.3950 0.8000 C.3 1 UNK -0.0013 12 C9 -1.3930 -2.0230 2.0440 C.3 1 UNK -0.0499 13 C10 -2.4490 -2.8890 2.3250 C.3 1 UNK -0.0258 14 O 3.2500 0.9490 -1.8220 O.2 1 UNK -0.2704 15 C11 3.0440 0.7040 -0.6180 C.2 1 UNK 0.2433 16 N1 4.0790 0.5990 0.3300 N.am 1 UNK -0.3253 17 C12 1.1180 2.8990 0.5580 C.3 1 UNK -0.0055 18 C13 2.2850 3.2270 1.5180 C.3 1 UNK -0.0573 19 C14 1.3370 3.6320 -0.7860 C.3 1 UNK -0.0573 20 H 1.3649 -1.6811 -0.3490 H 1 UNK 0.0646 21 H1 -1.1919 2.5864 1.4504 H 1 UNK 0.0456 22 H2 -1.6264 1.1387 2.3271 H 1 UNK 0.0456 23 H3 -2.2769 1.4214 0.7303 H 1 UNK 0.0456 24 H4 -4.0793 -2.6778 -0.5945 H 1 UNK 0.0646 25 H5 -2.2404 -1.1714 -1.0823 H 1 UNK 0.0625 26 H6 -0.6673 -1.8463 2.7562 H 1 UNK 0.0625 27 H7 -2.5050 -3.3531 3.2450 H 1 UNK 0.0646 28 H8 5.0133 0.7472 0.0572 H 1 UNK 0.1453 29 H9 3.8687 0.3774 1.2659 H 1 UNK 0.1453 30 H10 0.2107 3.2602 0.9953 H 1 UNK 0.0358 31 H11 3.2030 2.8730 1.0975 H 1 UNK 0.0236 32 H12 2.1167 2.7491 2.4604 H 1 UNK 0.0236 33 H13 2.3428 4.2859 1.6604 H 1 UNK 0.0236 34 H14 2.2414 3.2834 -1.2392 H 1 UNK 0.0236 35 H15 1.4090 4.6850 -0.6104 H 1 UNK 0.0236 36 H16 0.5121 3.4348 -1.4384 H 1 UNK 0.0236 @BOND 1 14 15 2 2 19 17 1 3 15 3 1 4 15 16 am 5 10 9 1 6 10 11 1 7 3 4 1 8 3 2 1 9 4 5 1 10 9 8 1 11 2 17 1 12 2 1 1 13 5 1 1 14 5 11 1 15 17 18 1 16 1 6 1 17 11 12 1 18 8 7 1 19 8 13 1 20 12 13 1 21 4 20 1 22 6 21 1 23 6 22 1 24 6 23 1 25 9 24 1 26 10 25 1 27 12 26 1 28 13 27 1 29 16 28 1 30 16 29 1 31 17 30 1 32 18 31 1 33 18 32 1 34 18 33 1 35 19 34 1 36 19 35 1 37 19 36 1 @MOLECULE FDBF02423 36 37 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.4400 -2.0720 -0.4490 C.ar 1 UNK -0.0157 2 C1 2.0980 -2.9030 0.4570 C.ar 1 UNK -0.0540 3 C2 2.5090 -4.1760 0.0640 C.ar 1 UNK -0.0612 4 C3 2.2630 -4.6190 -1.2350 C.ar 1 UNK -0.0617 5 C4 1.6050 -3.7880 -2.1420 C.ar 1 UNK -0.0612 6 C5 1.1930 -2.5140 -1.7490 C.ar 1 UNK -0.0540 7 N -0.2820 0.8480 0.7720 N.4 1 UNK -0.3520 8 C6 0.8920 1.4460 0.3950 C.3 1 UNK 0.0337 9 C7 1.7180 0.4690 -0.1160 C.3 1 UNK 0.0651 10 C8 1.0160 -0.7590 -0.0440 C.3 1 UNK 0.0120 11 C9 -0.2180 -0.4960 0.5080 C.3 1 UNK 0.0130 12 C10 -1.4200 1.5450 1.3590 C.3 1 UNK 0.0116 13 O 3.2500 0.9490 -1.8220 O.2 1 UNK -0.2703 14 C11 3.0440 0.7040 -0.6180 C.2 1 UNK 0.2438 15 N1 4.0790 0.5990 0.3300 N.am 1 UNK -0.3253 16 C12 1.1180 2.8990 0.5580 C.3 1 UNK -0.0055 17 C13 2.2850 3.2270 1.5180 C.3 1 UNK -0.0573 18 C14 1.3370 3.6320 -0.7860 C.3 1 UNK -0.0573 19 H 2.2808 -2.5757 1.4185 H 1 UNK 0.0624 20 H1 2.9956 -4.7908 0.7350 H 1 UNK 0.0618 21 H2 2.5676 -5.5613 -1.5254 H 1 UNK 0.0618 22 H3 1.4229 -4.1154 -3.1036 H 1 UNK 0.0618 23 H4 0.7059 -1.8991 -2.4196 H 1 UNK 0.0624 24 H5 -0.9621 -1.1874 0.6905 H 1 UNK 0.0815 25 H6 -1.1919 2.5864 1.4504 H 1 UNK 0.0456 26 H7 -1.6264 1.1387 2.3271 H 1 UNK 0.0456 27 H8 -2.2769 1.4214 0.7303 H 1 UNK 0.0456 28 H9 5.0133 0.7472 0.0572 H 1 UNK 0.1453 29 H10 3.8687 0.3774 1.2659 H 1 UNK 0.1453 30 H11 0.2107 3.2602 0.9953 H 1 UNK 0.0358 31 H12 3.2030 2.8730 1.0975 H 1 UNK 0.0236 32 H13 2.1167 2.7491 2.4604 H 1 UNK 0.0236 33 H14 2.3428 4.2859 1.6604 H 1 UNK 0.0236 34 H15 2.2414 3.2834 -1.2392 H 1 UNK 0.0236 35 H16 1.4090 4.6850 -0.6104 H 1 UNK 0.0236 36 H17 0.5121 3.4348 -1.4384 H 1 UNK 0.0236 @BOND 1 5 6 ar 2 5 4 ar 3 13 14 2 4 6 1 ar 5 4 3 ar 6 18 16 1 7 14 9 1 8 14 15 am 9 1 10 1 10 1 2 ar 11 9 10 1 12 9 8 1 13 10 11 1 14 3 2 ar 15 8 16 1 16 8 7 1 17 11 7 1 18 16 17 1 19 7 12 1 20 2 19 1 21 3 20 1 22 4 21 1 23 5 22 1 24 6 23 1 25 11 24 1 26 12 25 1 27 12 26 1 28 12 27 1 29 15 28 1 30 15 29 1 31 16 30 1 32 17 31 1 33 17 32 1 34 17 33 1 35 18 34 1 36 18 35 1 37 18 36 1 @MOLECULE FDBF02424 30 31 0 0 0 SMALL GASTEIGER @ATOM 1 N -0.2820 0.8480 0.7720 N.4 1 UNK -0.3462 2 C 0.8920 1.4460 0.3950 C.3 1 UNK 0.0172 3 C1 1.7180 0.4690 -0.1160 C.3 1 UNK 0.0545 4 C2 1.0160 -0.7590 -0.0440 C.3 1 UNK -0.0241 5 C3 -0.2180 -0.4960 0.5080 C.3 1 UNK 0.0498 6 C4 -1.4200 1.5450 1.3590 C.3 1 UNK 0.0205 7 F -4.4440 -3.9600 1.6320 F 1 UNK -0.2055 8 C5 -3.4300 -3.1280 1.3620 C.3 1 UNK 0.1234 9 C6 -3.3540 -2.5010 0.1180 C.3 1 UNK -0.0258 10 C7 -2.2970 -1.6350 -0.1620 C.3 1 UNK -0.0499 11 C8 -1.3170 -1.3950 0.8000 C.3 1 UNK -0.0013 12 C9 -1.3930 -2.0230 2.0440 C.3 1 UNK -0.0499 13 C10 -2.4490 -2.8890 2.3250 C.3 1 UNK -0.0258 14 O 3.2500 0.9490 -1.8220 O.2 1 UNK -0.2704 15 C11 3.0440 0.7040 -0.6180 C.2 1 UNK 0.2430 16 N1 4.0790 0.5990 0.3300 N.am 1 UNK -0.3253 17 C12 -2.4230 2.0670 0.3230 C.3 1 UNK -0.0471 18 H 1.1173 2.4496 0.4789 H 1 UNK 0.0817 19 H1 1.3649 -1.6811 -0.3490 H 1 UNK 0.0646 20 H2 -1.9302 0.8686 2.0125 H 1 UNK 0.0489 21 H3 -1.0321 2.3974 1.8766 H 1 UNK 0.0489 22 H4 -4.0793 -2.6778 -0.5945 H 1 UNK 0.0646 23 H5 -2.2404 -1.1714 -1.0823 H 1 UNK 0.0625 24 H6 -0.6673 -1.8463 2.7562 H 1 UNK 0.0625 25 H7 -2.5050 -3.3531 3.2450 H 1 UNK 0.0646 26 H8 5.0133 0.7472 0.0572 H 1 UNK 0.1453 27 H9 3.8687 0.3774 1.2659 H 1 UNK 0.1453 28 H10 -2.8367 1.2428 -0.2197 H 1 UNK 0.0247 29 H11 -1.9239 2.7265 -0.3559 H 1 UNK 0.0247 30 H12 -3.2082 2.5959 0.8217 H 1 UNK 0.0247 @BOND 1 14 15 2 2 15 3 1 3 15 16 am 4 10 9 1 5 10 11 1 6 3 4 1 7 3 2 1 8 4 5 1 9 9 8 1 10 17 6 1 11 2 1 1 12 5 1 1 13 5 11 1 14 1 6 1 15 11 12 1 16 8 7 1 17 8 13 1 18 12 13 1 19 2 18 1 20 4 19 1 21 6 20 1 22 6 21 1 23 9 22 1 24 10 23 1 25 12 24 1 26 13 25 1 27 16 26 1 28 16 27 1 29 17 28 1 30 17 29 1 31 17 30 1 @MOLECULE FDBF02425 23 23 0 0 0 SMALL GASTEIGER @ATOM 1 N -0.2820 0.8480 0.7720 N.4 1 UNK -0.3532 2 C 0.8920 1.4460 0.3950 C.3 1 UNK 0.0046 3 C1 1.7180 0.4690 -0.1160 C.3 1 UNK -0.0442 4 C2 1.0160 -0.7590 -0.0440 C.3 1 UNK -0.0442 5 C3 -0.2180 -0.4960 0.5080 C.3 1 UNK 0.0046 6 C4 -1.4200 1.5450 1.3590 C.3 1 UNK 0.0251 7 C5 -3.6330 2.7880 0.9350 C.3 1 UNK 0.0541 8 O -3.1840 3.9130 1.6930 O.3 1 UNK -0.3920 9 C6 -4.6300 3.2990 -0.1130 C.3 1 UNK -0.0389 10 C7 -2.4230 2.0670 0.3230 C.3 1 UNK -0.0091 11 H 1.1173 2.4496 0.4789 H 1 UNK 0.0809 12 H1 2.6725 0.6066 -0.4836 H 1 UNK 0.0632 13 H2 1.3649 -1.6811 -0.3490 H 1 UNK 0.0632 14 H3 -0.9621 -1.1874 0.6905 H 1 UNK 0.0809 15 H4 -1.9302 0.8686 2.0125 H 1 UNK 0.0492 16 H5 -1.0321 2.3974 1.8766 H 1 UNK 0.0492 17 H6 -4.1342 2.0665 1.5459 H 1 UNK 0.0591 18 H7 -2.7366 4.5414 1.1049 H 1 UNK 0.2098 19 H8 -4.1508 4.0236 -0.7376 H 1 UNK 0.0254 20 H9 -5.4658 3.7499 0.3799 H 1 UNK 0.0254 21 H10 -4.9688 2.4798 -0.7122 H 1 UNK 0.0254 22 H11 -1.9143 2.7518 -0.3229 H 1 UNK 0.0307 23 H12 -2.8021 1.2134 -0.1991 H 1 UNK 0.0307 @BOND 1 3 4 1 2 3 2 1 3 9 7 1 4 4 5 1 5 10 7 1 6 10 6 1 7 2 1 1 8 5 1 1 9 1 6 1 10 7 8 1 11 2 11 1 12 3 12 1 13 4 13 1 14 5 14 1 15 6 15 1 16 6 16 1 17 7 17 1 18 8 18 1 19 9 19 1 20 9 20 1 21 9 21 1 22 10 22 1 23 10 23 1 @MOLECULE FDBF02426 30 31 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.4400 -2.0720 -0.4490 C.ar 1 UNK -0.0157 2 C1 2.0980 -2.9030 0.4570 C.ar 1 UNK -0.0540 3 C2 2.5090 -4.1760 0.0640 C.ar 1 UNK -0.0612 4 C3 2.2630 -4.6190 -1.2350 C.ar 1 UNK -0.0617 5 C4 1.6050 -3.7880 -2.1420 C.ar 1 UNK -0.0612 6 C5 1.1930 -2.5140 -1.7490 C.ar 1 UNK -0.0540 7 N -0.2820 0.8480 0.7720 N.4 1 UNK -0.3522 8 C6 0.8920 1.4460 0.3950 C.3 1 UNK 0.0173 9 C7 1.7180 0.4690 -0.1160 C.3 1 UNK 0.0616 10 C8 1.0160 -0.7590 -0.0440 C.3 1 UNK 0.0117 11 C9 -0.2180 -0.4960 0.5080 C.3 1 UNK 0.0130 12 C10 -1.4200 1.5450 1.3590 C.3 1 UNK 0.0200 13 O 3.2500 0.9490 -1.8220 O.2 1 UNK -0.2703 14 C11 3.0440 0.7040 -0.6180 C.2 1 UNK 0.2436 15 N1 4.0790 0.5990 0.3300 N.am 1 UNK -0.3253 16 C12 -2.4230 2.0670 0.3230 C.3 1 UNK -0.0471 17 H 2.2808 -2.5757 1.4185 H 1 UNK 0.0624 18 H1 2.9956 -4.7908 0.7350 H 1 UNK 0.0618 19 H2 2.5676 -5.5613 -1.5254 H 1 UNK 0.0618 20 H3 1.4229 -4.1154 -3.1036 H 1 UNK 0.0618 21 H4 0.7059 -1.8991 -2.4196 H 1 UNK 0.0624 22 H5 1.1173 2.4496 0.4789 H 1 UNK 0.0817 23 H6 -0.9621 -1.1874 0.6905 H 1 UNK 0.0815 24 H7 -1.9302 0.8686 2.0125 H 1 UNK 0.0489 25 H8 -1.0321 2.3974 1.8766 H 1 UNK 0.0489 26 H9 5.0133 0.7472 0.0572 H 1 UNK 0.1453 27 H10 3.8687 0.3774 1.2659 H 1 UNK 0.1453 28 H11 -2.8367 1.2428 -0.2197 H 1 UNK 0.0247 29 H12 -1.9239 2.7265 -0.3559 H 1 UNK 0.0247 30 H13 -3.2082 2.5959 0.8217 H 1 UNK 0.0247 @BOND 1 5 6 ar 2 5 4 ar 3 13 14 2 4 6 1 ar 5 4 3 ar 6 14 9 1 7 14 15 am 8 1 10 1 9 1 2 ar 10 9 10 1 11 9 8 1 12 10 11 1 13 3 2 ar 14 16 12 1 15 8 7 1 16 11 7 1 17 7 12 1 18 2 17 1 19 3 18 1 20 4 19 1 21 5 20 1 22 6 21 1 23 8 22 1 24 11 23 1 25 12 24 1 26 12 25 1 27 15 26 1 28 15 27 1 29 16 28 1 30 16 29 1 31 16 30 1 @MOLECULE FDBF02427 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 N -0.2820 0.8480 0.7720 N.4 1 UNK -0.3670 2 C 0.8920 1.4460 0.3950 C.3 1 UNK 0.0016 3 C1 1.7180 0.4690 -0.1160 C.3 1 UNK -0.0444 4 C2 1.0160 -0.7590 -0.0440 C.3 1 UNK -0.0444 5 C3 -0.2180 -0.4960 0.5080 C.3 1 UNK 0.0016 6 H -1.0530 1.3122 1.1711 H 1 UNK 0.1648 7 H1 1.1173 2.4496 0.4789 H 1 UNK 0.0807 8 H2 2.6725 0.6066 -0.4836 H 1 UNK 0.0632 9 H3 1.3649 -1.6811 -0.3490 H 1 UNK 0.0632 10 H4 -0.9621 -1.1874 0.6905 H 1 UNK 0.0807 @BOND 1 1 2 1 2 1 5 1 3 2 3 1 4 3 4 1 5 4 5 1 6 1 6 1 7 2 7 1 8 3 8 1 9 4 9 1 10 5 10 1 @MOLECULE FDBF02428 21 21 0 0 0 SMALL GASTEIGER @ATOM 1 C 9.6710 -8.5750 0.7930 C.3 1 UNK 0.1588 2 C1 8.8320 -8.6520 -0.4980 C.3 1 UNK 0.0243 3 C2 8.0400 -7.3380 -0.6410 C.3 1 UNK 0.0622 4 C3 7.1880 -7.1170 0.6270 C.3 1 UNK -0.0005 5 C4 8.1470 -7.1070 1.8350 C.3 1 UNK 0.0612 6 O 8.8310 -8.3630 1.9370 O.3 1 UNK -0.3484 7 C5 7.3510 -6.8470 3.1280 C.3 1 UNK -0.0385 8 O1 7.2410 -7.3600 -1.8270 O.3 1 UNK -0.3915 9 O2 10.4220 -9.7840 0.9430 O.3 1 UNK -0.3669 10 H 10.3428 -7.7453 0.7213 H 1 UNK 0.0908 11 H1 9.4776 -8.7787 -1.3418 H 1 UNK 0.0339 12 H2 8.1602 -9.4835 -0.4514 H 1 UNK 0.0339 13 H3 8.7172 -6.5152 -0.7375 H 1 UNK 0.0596 14 H4 6.4769 -7.9096 0.7318 H 1 UNK 0.0315 15 H5 6.6519 -6.1931 0.5641 H 1 UNK 0.0315 16 H6 8.8682 -6.3288 1.6962 H 1 UNK 0.0595 17 H7 6.6302 -7.6257 3.2658 H 1 UNK 0.0255 18 H8 6.8488 -5.9051 3.0543 H 1 UNK 0.0255 19 H9 8.0211 -6.8296 3.9620 H 1 UNK 0.0255 20 H10 6.6107 -8.0957 -1.7786 H 1 UNK 0.2098 21 H11 9.8135 -10.5366 1.0081 H 1 UNK 0.2125 @BOND 1 8 3 1 2 3 2 1 3 3 4 1 4 2 1 1 5 4 5 1 6 1 9 1 7 1 6 1 8 5 6 1 9 5 7 1 10 1 10 1 11 2 11 1 12 2 12 1 13 3 13 1 14 4 14 1 15 4 15 1 16 5 16 1 17 7 17 1 18 7 18 1 19 7 19 1 20 8 20 1 21 9 21 1 @MOLECULE FDBF02429 21 21 0 0 0 SMALL GASTEIGER @ATOM 1 C 9.6710 -8.5750 0.7930 C.3 1 UNK 0.0505 2 C1 8.8320 -8.6520 -0.4980 C.3 1 UNK -0.0008 3 C2 8.0400 -7.3380 -0.6410 C.3 1 UNK 0.0856 4 C3 7.1880 -7.1170 0.6270 C.3 1 UNK 0.1068 5 C4 8.1470 -7.1070 1.8350 C.3 1 UNK 0.0841 6 O 8.8310 -8.3630 1.9370 O.3 1 UNK -0.3741 7 C5 7.3510 -6.8470 3.1280 C.3 1 UNK -0.0362 8 O1 7.2410 -7.3600 -1.8270 O.3 1 UNK -0.3891 9 O2 6.2300 -8.1700 0.8120 O.3 1 UNK -0.3867 10 H 10.3645 -7.7642 0.7124 H 1 UNK 0.0561 11 H1 10.1921 -9.5011 0.9181 H 1 UNK 0.0561 12 H2 9.4776 -8.7787 -1.3418 H 1 UNK 0.0313 13 H3 8.1602 -9.4835 -0.4514 H 1 UNK 0.0313 14 H4 8.7172 -6.5152 -0.7375 H 1 UNK 0.0621 15 H5 6.6520 -6.1959 0.5311 H 1 UNK 0.0645 16 H6 8.8682 -6.3288 1.6962 H 1 UNK 0.0620 17 H7 6.6302 -7.6257 3.2658 H 1 UNK 0.0255 18 H8 6.8488 -5.9051 3.0543 H 1 UNK 0.0255 19 H9 8.0211 -6.8296 3.9620 H 1 UNK 0.0255 20 H10 6.6107 -8.0957 -1.7786 H 1 UNK 0.2099 21 H11 6.6939 -9.0171 0.9016 H 1 UNK 0.2100 @BOND 1 8 3 1 2 3 2 1 3 3 4 1 4 2 1 1 5 4 9 1 6 4 5 1 7 1 6 1 8 5 6 1 9 5 7 1 10 1 10 1 11 1 11 1 12 2 12 1 13 2 13 1 14 3 14 1 15 4 15 1 16 5 16 1 17 7 17 1 18 7 18 1 19 7 19 1 20 8 20 1 21 9 21 1 @MOLECULE FDBF02430 21 21 0 0 0 SMALL GASTEIGER @ATOM 1 C 13.8170 -10.3610 0.8350 C.3 1 UNK 0.1588 2 O 13.1800 -9.0860 0.6740 O.3 1 UNK -0.3484 3 C1 12.4610 -8.7330 1.8630 C.3 1 UNK 0.0612 4 C2 11.2900 -9.7170 2.0850 C.3 1 UNK -0.0005 5 C3 11.9090 -11.1110 2.3030 C.3 1 UNK 0.0622 6 C4 12.7760 -11.4750 1.0820 C.3 1 UNK 0.0243 7 O1 10.8740 -12.0840 2.4670 O.3 1 UNK -0.3915 8 C5 11.9790 -7.2720 1.7860 C.3 1 UNK -0.0385 9 O2 14.5680 -10.6500 -0.3500 O.3 1 UNK -0.3669 10 H 14.4649 -10.3238 1.6857 H 1 UNK 0.0908 11 H1 13.1140 -8.8083 2.7073 H 1 UNK 0.0595 12 H2 10.6517 -9.7285 1.2263 H 1 UNK 0.0315 13 H3 10.7000 -9.4248 2.9284 H 1 UNK 0.0315 14 H4 12.5150 -11.0982 3.1847 H 1 UNK 0.0596 15 H5 13.2813 -12.3998 1.2671 H 1 UNK 0.0339 16 H6 12.1508 -11.5747 0.2194 H 1 UNK 0.0339 17 H7 10.3189 -12.1028 1.6718 H 1 UNK 0.2098 18 H8 11.3208 -7.1571 0.9502 H 1 UNK 0.0255 19 H9 12.8222 -6.6240 1.6677 H 1 UNK 0.0255 20 H10 11.4591 -7.0200 2.6866 H 1 UNK 0.0255 21 H11 13.9694 -10.6808 -1.1127 H 1 UNK 0.2125 @BOND 1 9 1 1 2 2 1 1 3 2 3 1 4 1 6 1 5 6 5 1 6 8 3 1 7 3 4 1 8 4 5 1 9 5 7 1 10 1 10 1 11 3 11 1 12 4 12 1 13 4 13 1 14 5 14 1 15 6 15 1 16 6 16 1 17 7 17 1 18 8 18 1 19 8 19 1 20 8 20 1 21 9 21 1 @MOLECULE FDBF02431 21 21 0 0 0 SMALL GASTEIGER @ATOM 1 O 10.4220 -9.7840 0.9430 O.3 1 UNK -0.3867 2 C 13.8170 -10.3610 0.8350 C.3 1 UNK 0.0505 3 O1 13.1800 -9.0860 0.6740 O.3 1 UNK -0.3741 4 C1 12.4610 -8.7330 1.8630 C.3 1 UNK 0.0841 5 C2 11.2900 -9.7170 2.0850 C.3 1 UNK 0.1068 6 C3 11.9090 -11.1110 2.3030 C.3 1 UNK 0.0856 7 C4 12.7760 -11.4750 1.0820 C.3 1 UNK -0.0008 8 O2 10.8740 -12.0840 2.4670 O.3 1 UNK -0.3891 9 C5 11.9790 -7.2720 1.7860 C.3 1 UNK -0.0362 10 H 10.0220 -8.9138 0.7894 H 1 UNK 0.2100 11 H1 14.4847 -10.3152 1.6699 H 1 UNK 0.0561 12 H2 14.3527 -10.5892 -0.0627 H 1 UNK 0.0561 13 H3 13.1140 -8.8083 2.7073 H 1 UNK 0.0620 14 H4 10.7086 -9.3872 2.9205 H 1 UNK 0.0645 15 H5 12.5150 -11.0982 3.1847 H 1 UNK 0.0621 16 H6 13.2813 -12.3998 1.2671 H 1 UNK 0.0313 17 H7 12.1508 -11.5747 0.2194 H 1 UNK 0.0313 18 H8 10.3189 -12.1028 1.6718 H 1 UNK 0.2099 19 H9 11.3208 -7.1571 0.9502 H 1 UNK 0.0255 20 H10 12.8222 -6.6240 1.6677 H 1 UNK 0.0255 21 H11 11.4591 -7.0200 2.6866 H 1 UNK 0.0255 @BOND 1 3 2 1 2 3 4 1 3 2 7 1 4 1 5 1 5 7 6 1 6 9 4 1 7 4 5 1 8 5 6 1 9 6 8 1 10 1 10 1 11 2 11 1 12 2 12 1 13 4 13 1 14 5 14 1 15 6 15 1 16 7 16 1 17 7 17 1 18 8 18 1 19 9 19 1 20 9 20 1 21 9 21 1 @MOLECULE FDBF02432 21 21 0 0 0 SMALL GASTEIGER @ATOM 1 C 17.9520 -10.8460 -1.0700 C.3 1 UNK 0.0505 2 C1 17.4320 -10.4310 0.3250 C.3 1 UNK -0.0008 3 C2 16.4890 -11.5170 0.8780 C.3 1 UNK 0.0856 4 C3 15.3870 -11.8110 -0.1600 C.3 1 UNK 0.1068 5 C4 16.0560 -12.1830 -1.4990 C.3 1 UNK 0.0841 6 O 16.8600 -11.0920 -1.9660 O.3 1 UNK -0.3741 7 C5 14.9750 -12.5100 -2.5450 C.3 1 UNK -0.0362 8 O1 17.2290 -12.7090 1.1550 O.3 1 UNK -0.3891 9 O2 14.5680 -10.6500 -0.3500 O.3 1 UNK -0.3867 10 H 18.5608 -10.0602 -1.4659 H 1 UNK 0.0561 11 H1 18.5240 -11.7448 -0.9703 H 1 UNK 0.0561 12 H2 16.8996 -9.5064 0.2445 H 1 UNK 0.0313 13 H3 18.2622 -10.3138 0.9897 H 1 UNK 0.0313 14 H4 16.0399 -11.1712 1.7855 H 1 UNK 0.0621 15 H5 14.7748 -12.6168 0.1876 H 1 UNK 0.0645 16 H6 16.6797 -13.0396 -1.3503 H 1 UNK 0.0620 17 H7 14.3515 -11.6532 -2.6934 H 1 UNK 0.0255 18 H8 14.3795 -13.3287 -2.1985 H 1 UNK 0.0255 19 H9 15.4426 -12.7754 -3.4701 H 1 UNK 0.0255 20 H10 17.6407 -13.0312 0.3379 H 1 UNK 0.2099 21 H11 15.1170 -9.9151 -0.6653 H 1 UNK 0.2100 @BOND 1 7 5 1 2 6 5 1 3 6 1 1 4 5 4 1 5 1 2 1 6 9 4 1 7 4 3 1 8 2 3 1 9 3 8 1 10 1 10 1 11 1 11 1 12 2 12 1 13 2 13 1 14 3 14 1 15 4 15 1 16 5 16 1 17 7 17 1 18 7 18 1 19 7 19 1 20 8 20 1 21 9 21 1 @MOLECULE FDBF02433 20 20 0 0 0 SMALL GASTEIGER @ATOM 1 C 9.6710 -8.5750 0.7930 C.3 1 UNK 0.0503 2 C1 8.8320 -8.6520 -0.4980 C.3 1 UNK -0.0032 3 C2 8.0400 -7.3380 -0.6410 C.3 1 UNK 0.0597 4 C3 7.1880 -7.1170 0.6270 C.3 1 UNK -0.0007 5 C4 8.1470 -7.1070 1.8350 C.3 1 UNK 0.0582 6 O 8.8310 -8.3630 1.9370 O.3 1 UNK -0.3767 7 C5 7.3510 -6.8470 3.1280 C.3 1 UNK -0.0386 8 O1 7.2410 -7.3600 -1.8270 O.3 1 UNK -0.3916 9 H 10.3645 -7.7642 0.7124 H 1 UNK 0.0561 10 H1 10.1921 -9.5011 0.9181 H 1 UNK 0.0561 11 H2 8.1544 -9.4781 -0.4401 H 1 UNK 0.0312 12 H3 9.4713 -8.7905 -1.3448 H 1 UNK 0.0312 13 H4 8.7172 -6.5152 -0.7375 H 1 UNK 0.0595 14 H5 6.4769 -7.9096 0.7318 H 1 UNK 0.0315 15 H6 6.6519 -6.1931 0.5641 H 1 UNK 0.0315 16 H7 8.8682 -6.3288 1.6962 H 1 UNK 0.0594 17 H8 6.6302 -7.6257 3.2658 H 1 UNK 0.0255 18 H9 6.8488 -5.9051 3.0543 H 1 UNK 0.0255 19 H10 8.0211 -6.8296 3.9620 H 1 UNK 0.0255 20 H11 6.6107 -8.0957 -1.7786 H 1 UNK 0.2098 @BOND 1 1 2 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 5 7 1 9 1 9 1 10 1 10 1 11 2 11 1 12 2 12 1 13 3 13 1 14 4 14 1 15 4 15 1 16 5 16 1 17 7 17 1 18 7 18 1 19 7 19 1 20 8 20 1 @MOLECULE FDBF02434 20 20 0 0 0 SMALL GASTEIGER @ATOM 1 C 13.8170 -10.3610 0.8350 C.3 1 UNK 0.0503 2 O 13.1800 -9.0860 0.6740 O.3 1 UNK -0.3767 3 C1 12.4610 -8.7330 1.8630 C.3 1 UNK 0.0582 4 C2 11.2900 -9.7170 2.0850 C.3 1 UNK -0.0007 5 C3 11.9090 -11.1110 2.3030 C.3 1 UNK 0.0597 6 C4 12.7760 -11.4750 1.0820 C.3 1 UNK -0.0032 7 O1 10.8740 -12.0840 2.4670 O.3 1 UNK -0.3916 8 C5 11.9790 -7.2720 1.7860 C.3 1 UNK -0.0386 9 H 14.4847 -10.3152 1.6699 H 1 UNK 0.0561 10 H1 14.3527 -10.5892 -0.0627 H 1 UNK 0.0561 11 H2 13.1140 -8.8083 2.7073 H 1 UNK 0.0594 12 H3 10.6517 -9.7285 1.2263 H 1 UNK 0.0315 13 H4 10.7000 -9.4248 2.9284 H 1 UNK 0.0315 14 H5 12.5150 -11.0982 3.1847 H 1 UNK 0.0595 15 H6 13.2813 -12.3998 1.2671 H 1 UNK 0.0312 16 H7 12.1508 -11.5747 0.2194 H 1 UNK 0.0312 17 H8 10.3189 -12.1028 1.6718 H 1 UNK 0.2098 18 H9 11.3208 -7.1571 0.9502 H 1 UNK 0.0255 19 H10 12.8222 -6.6240 1.6677 H 1 UNK 0.0255 20 H11 11.4591 -7.0200 2.6866 H 1 UNK 0.0255 @BOND 1 1 2 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 5 7 1 9 1 9 1 10 1 10 1 11 3 11 1 12 4 12 1 13 4 13 1 14 5 14 1 15 6 15 1 16 6 16 1 17 7 17 1 18 8 18 1 19 8 19 1 20 8 20 1 @MOLECULE FDBF02435 15 14 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.7220 -0.9050 0.3100 C.2 1 UNK -0.0439 2 C1 -1.4910 -2.0690 -0.3090 C.2 1 UNK -0.0974 3 C2 -0.2830 1.1220 0.7660 C.3 1 UNK -0.0179 4 N -2.3980 1.2970 -0.5040 N.4 1 UNK 0.2234 5 C3 -1.2540 0.4290 -0.2110 C.3 1 UNK -0.0087 6 H -2.2515 -0.9222 1.1957 H 1 UNK 0.0622 7 H1 -0.9645 -2.0859 -1.1964 H 1 UNK 0.0534 8 H2 -1.8394 -2.9496 0.1012 H 1 UNK 0.0534 9 H3 0.0230 2.0625 0.3577 H 1 UNK 0.0287 10 H4 0.5759 0.5016 0.9154 H 1 UNK 0.0287 11 H5 -0.7741 1.2828 1.7029 H 1 UNK 0.0287 12 H6 -3.0281 0.8224 -1.1507 H 1 UNK 0.2000 13 H7 -2.0672 2.1644 -0.9266 H 1 UNK 0.2000 14 H8 -2.8949 1.5083 0.3614 H 1 UNK 0.2000 15 H9 -0.7168 0.2471 -1.1183 H 1 UNK 0.0894 @BOND 1 4 5 1 2 2 1 2 3 5 1 1 4 5 3 1 5 1 6 1 6 2 7 1 7 2 8 1 8 3 9 1 9 3 10 1 10 3 11 1 11 4 12 1 12 4 13 1 13 4 14 1 14 5 15 1 @MOLECULE FDBF02436 19 19 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.9190 0.7400 -0.4740 C.3 1 UNK -0.0454 2 C1 -3.3640 0.1240 -0.5750 C.3 1 UNK 0.0682 3 N -3.8940 -0.0850 -3.1700 N.1 1 UNK -0.1959 4 C2 -3.6630 -0.0030 -2.0350 C.1 1 UNK 0.0703 5 C3 -3.3730 -1.2300 0.1760 C.ar 1 UNK -0.0308 6 C4 -3.6430 -2.4100 -0.5160 C.ar 1 UNK -0.0573 7 C5 -3.6510 -3.6300 0.1610 C.ar 1 UNK -0.0615 8 C6 -3.3880 -3.6690 1.5300 C.ar 1 UNK -0.0617 9 C7 -3.1180 -2.4880 2.2230 C.ar 1 UNK -0.0615 10 C8 -3.1100 -1.2690 1.5460 C.ar 1 UNK -0.0573 11 H -1.8943 1.6779 -0.9885 H 1 UNK 0.0245 12 H1 -1.2137 0.0700 -0.9197 H 1 UNK 0.0245 13 H2 -1.6667 0.8909 0.5548 H 1 UNK 0.0245 14 H3 -4.1215 0.7281 -0.1210 H 1 UNK 0.0500 15 H4 -3.8370 -2.3810 -1.5292 H 1 UNK 0.0621 16 H5 -3.8515 -4.5032 -0.3512 H 1 UNK 0.0618 17 H6 -3.3930 -4.5713 2.0308 H 1 UNK 0.0618 18 H7 -2.9243 -2.5169 3.2362 H 1 UNK 0.0618 19 H8 -2.9096 -0.3957 2.0580 H 1 UNK 0.0621 @BOND 1 3 4 3 2 4 2 1 3 2 1 1 4 2 5 1 5 6 7 ar 6 6 5 ar 7 7 8 ar 8 5 10 ar 9 8 9 ar 10 10 9 ar 11 1 11 1 12 1 12 1 13 1 13 1 14 2 14 1 15 6 15 1 16 7 16 1 17 8 17 1 18 9 18 1 19 10 19 1 @MOLECULE FDBF02437 22 22 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.9190 0.7400 -0.4740 C.3 1 UNK -0.0361 2 C1 -3.3640 0.1240 -0.5750 C.3 1 UNK 0.0708 3 N -3.8940 -0.0850 -3.1700 N.1 1 UNK -0.1959 4 C2 -3.6630 -0.0030 -2.0350 C.1 1 UNK 0.0705 5 C3 -3.3730 -1.2300 0.1760 C.ar 1 UNK -0.0305 6 C4 -3.6430 -2.4100 -0.5160 C.ar 1 UNK -0.0573 7 C5 -3.6510 -3.6300 0.1610 C.ar 1 UNK -0.0615 8 C6 -3.3880 -3.6690 1.5300 C.ar 1 UNK -0.0617 9 C7 -3.1180 -2.4880 2.2230 C.ar 1 UNK -0.0615 10 C8 -3.1100 -1.2690 1.5460 C.ar 1 UNK -0.0573 11 C9 -0.7970 -0.1110 -1.0980 C.3 1 UNK -0.0638 12 H -1.9285 1.6888 -0.9686 H 1 UNK 0.0278 13 H1 -1.6964 0.8040 0.5706 H 1 UNK 0.0278 14 H2 -4.1215 0.7281 -0.1210 H 1 UNK 0.0503 15 H3 -3.8370 -2.3810 -1.5292 H 1 UNK 0.0621 16 H4 -3.8515 -4.5032 -0.3512 H 1 UNK 0.0618 17 H5 -3.3930 -4.5713 2.0308 H 1 UNK 0.0618 18 H6 -2.9243 -2.5169 3.2362 H 1 UNK 0.0618 19 H7 -2.9096 -0.3957 2.0580 H 1 UNK 0.0621 20 H8 -0.9675 -0.2102 -2.1497 H 1 UNK 0.0230 21 H9 -0.7904 -1.0802 -0.6448 H 1 UNK 0.0230 22 H10 0.1464 0.3663 -0.9331 H 1 UNK 0.0230 @BOND 1 3 4 3 2 4 2 1 3 11 1 1 4 2 1 1 5 2 5 1 6 6 7 ar 7 6 5 ar 8 7 8 ar 9 5 10 ar 10 8 9 ar 11 10 9 ar 12 1 12 1 13 1 13 1 14 2 14 1 15 6 15 1 16 7 16 1 17 8 17 1 18 9 18 1 19 10 19 1 20 11 20 1 21 11 21 1 22 11 22 1 @MOLECULE FDBF02438 19 19 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.0680 2.7990 -0.4830 O.3 1 UNK -0.3735 2 C -0.4850 1.4250 -0.5200 C.3 1 UNK 0.0512 3 C1 -1.8680 1.3830 0.1100 C.3 1 UNK 0.0087 4 C2 -2.4310 2.7430 -0.2590 C.3 1 UNK 0.1482 5 C3 -1.1900 3.6180 -0.0930 C.3 1 UNK 0.0912 6 O1 -2.8950 2.7650 -1.5950 O.3 1 UNK -0.3787 7 O2 -4.6770 3.4290 0.2550 O.2 1 UNK -0.2979 8 C4 -3.5410 3.1850 0.6470 C.2 1 UNK 0.1543 9 C5 -1.1720 4.8940 -0.9180 C.3 1 UNK -0.0356 10 H 0.1952 0.8160 0.0380 H 1 UNK 0.0561 11 H1 -0.5020 1.0501 -1.5220 H 1 UNK 0.0561 12 H2 -1.8071 1.2636 1.1716 H 1 UNK 0.0320 13 H3 -2.4685 0.5641 -0.2273 H 1 UNK 0.0320 14 H4 -1.1647 3.9498 0.9239 H 1 UNK 0.0626 15 H5 -2.1832 2.4803 -2.1892 H 1 UNK 0.2108 16 H6 -3.3382 3.2894 1.6535 H 1 UNK 0.1058 17 H7 -1.1956 4.6462 -1.9587 H 1 UNK 0.0256 18 H8 -0.2806 5.4453 -0.7028 H 1 UNK 0.0256 19 H9 -2.0271 5.4889 -0.6735 H 1 UNK 0.0256 @BOND 1 1 2 1 2 1 5 1 3 2 3 1 4 3 4 1 5 4 6 1 6 4 5 1 7 4 8 1 8 5 9 1 9 7 8 2 10 2 10 1 11 2 11 1 12 3 12 1 13 3 13 1 14 5 14 1 15 6 15 1 16 8 16 1 17 9 17 1 18 9 18 1 19 9 19 1 @MOLECULE FDBF02439 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 O 6.0700 -0.2210 -0.7480 O.3 1 UNK -0.4640 2 C 5.9950 -1.3490 0.1350 C.3 1 UNK 0.1025 3 C1 4.5040 -0.9990 0.4280 C.3 1 UNK 0.0791 4 C2 4.8270 0.1230 -0.5040 C.2 1 UNK 0.3104 5 O1 4.1680 1.0660 -0.9120 O.2 1 UNK -0.2507 6 H 6.6375 -1.2825 0.9880 H 1 UNK 0.0703 7 H1 6.2714 -2.3263 -0.2016 H 1 UNK 0.0703 8 H2 4.2762 -0.7214 1.4359 H 1 UNK 0.0411 9 H3 3.6808 -1.6734 0.3163 H 1 UNK 0.0411 @BOND 1 1 2 1 2 1 4 1 3 2 3 1 4 3 4 1 5 4 5 2 6 2 6 1 7 2 7 1 8 3 8 1 9 3 9 1 @MOLECULE FDBF02442 21 22 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.4260 -1.2130 -0.9160 C.3 1 UNK 0.0219 2 N -1.1390 -0.0770 -0.3740 N.ar 1 UNK -0.3304 3 C1 -0.5870 1.1010 0.0570 C.ar 1 UNK 0.0970 4 N1 -1.5090 1.9360 0.4940 N.ar 1 UNK -0.2357 5 C2 -2.7030 1.2700 0.3380 C.ar 1 UNK 0.0890 6 C3 -2.4970 0.0050 -0.2050 C.ar 1 UNK 0.0686 7 C4 -3.5320 -0.8920 -0.4720 C.ar 1 UNK -0.0361 8 C5 -4.8290 -0.4660 -0.1670 C.ar 1 UNK -0.0597 9 C6 -5.0670 0.7970 0.3790 C.ar 1 UNK -0.0596 10 C7 -4.0120 1.6810 0.6390 C.ar 1 UNK -0.0342 11 C8 -0.0090 -2.2070 0.1600 C.3 1 UNK -0.0470 12 H 0.4517 -0.8605 -1.4163 H 1 UNK 0.0489 13 H1 -1.0855 -1.7199 -1.5891 H 1 UNK 0.0489 14 H2 0.4238 1.3085 0.0414 H 1 UNK 0.1029 15 H3 -3.3495 -1.8244 -0.8749 H 1 UNK 0.0639 16 H4 -5.6250 -1.0971 -0.3489 H 1 UNK 0.0618 17 H5 -6.0348 1.0835 0.5942 H 1 UNK 0.0618 18 H6 -4.1924 2.6135 1.0427 H 1 UNK 0.0639 19 H7 0.6531 -1.7280 0.8507 H 1 UNK 0.0247 20 H8 0.4898 -3.0370 -0.2952 H 1 UNK 0.0247 21 H9 -0.8770 -2.5543 0.6804 H 1 UNK 0.0247 @BOND 1 1 2 1 2 1 11 1 3 7 6 ar 4 7 8 ar 5 2 6 ar 6 2 3 ar 7 6 5 ar 8 8 9 ar 9 3 4 ar 10 5 4 ar 11 5 10 ar 12 9 10 ar 13 1 12 1 14 1 13 1 15 3 14 1 16 7 15 1 17 8 16 1 18 9 17 1 19 10 18 1 20 11 19 1 21 11 20 1 22 11 21 1 @MOLECULE FDBF02443 22 23 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.4260 -1.2130 -0.9160 C.3 1 UNK 0.0478 2 N -1.1390 -0.0770 -0.3740 N.ar 1 UNK -0.3279 3 C1 -0.5870 1.1010 0.0570 C.ar 1 UNK 0.0971 4 N1 -1.5090 1.9360 0.4940 N.ar 1 UNK -0.2357 5 C2 -2.7030 1.2700 0.3380 C.ar 1 UNK 0.0890 6 C3 -2.4970 0.0050 -0.2050 C.ar 1 UNK 0.0687 7 C4 -3.5320 -0.8920 -0.4720 C.ar 1 UNK -0.0361 8 C5 -4.8290 -0.4660 -0.1670 C.ar 1 UNK -0.0597 9 C6 -5.0670 0.7970 0.3790 C.ar 1 UNK -0.0596 10 C7 -4.0120 1.6810 0.6390 C.ar 1 UNK -0.0342 11 O 0.7180 -3.2760 -0.4310 O.3 1 UNK -0.3933 12 C8 -0.0090 -2.2070 0.1600 C.3 1 UNK 0.0622 13 H 0.4517 -0.8605 -1.4163 H 1 UNK 0.0515 14 H1 -1.0855 -1.7199 -1.5891 H 1 UNK 0.0515 15 H2 0.4238 1.3085 0.0414 H 1 UNK 0.1029 16 H3 -3.3495 -1.8244 -0.8749 H 1 UNK 0.0639 17 H4 -5.6250 -1.0971 -0.3489 H 1 UNK 0.0618 18 H5 -6.0348 1.0835 0.5942 H 1 UNK 0.0618 19 H6 -4.1924 2.6135 1.0427 H 1 UNK 0.0639 20 H7 0.9818 -3.9069 0.2570 H 1 UNK 0.2095 21 H8 -0.8813 -2.5946 0.6434 H 1 UNK 0.0575 22 H9 0.6102 -1.7121 0.8787 H 1 UNK 0.0575 @BOND 1 1 2 1 2 1 12 1 3 7 6 ar 4 7 8 ar 5 11 12 1 6 2 6 ar 7 2 3 ar 8 6 5 ar 9 8 9 ar 10 3 4 ar 11 5 4 ar 12 5 10 ar 13 9 10 ar 14 1 13 1 15 1 14 1 16 3 15 1 17 7 16 1 18 8 17 1 19 9 18 1 20 10 19 1 21 11 20 1 22 12 21 1 23 12 22 1 @MOLECULE FDBF02447 15 15 0 0 0 SMALL GASTEIGER @ATOM 1 O -2.0770 1.8280 0.2930 O.3 1 UNK -0.4643 2 C -0.8200 1.5320 -0.3240 C.3 1 UNK 0.0955 3 C1 -0.4830 0.1310 0.1410 C.3 1 UNK 0.0005 4 C2 -1.8570 -0.5210 0.2560 C.3 1 UNK 0.0506 5 C3 -2.7210 0.6640 0.6100 C.2 1 UNK 0.3075 6 O1 -3.8460 0.6050 1.0830 O.2 1 UNK -0.2508 7 C4 0.5350 -0.5650 -0.7440 C.3 1 UNK -0.0588 8 H -0.9060 1.5651 -1.3900 H 1 UNK 0.0700 9 H1 -0.0625 2.2395 -0.0584 H 1 UNK 0.0700 10 H2 0.0363 0.0860 1.0755 H 1 UNK 0.0336 11 H3 -1.8749 -1.2625 1.0272 H 1 UNK 0.0381 12 H4 -2.1689 -1.0417 -0.6252 H 1 UNK 0.0381 13 H5 0.1651 -0.6084 -1.7471 H 1 UNK 0.0234 14 H6 0.7024 -1.5580 -0.3823 H 1 UNK 0.0234 15 H7 1.4552 -0.0192 -0.7265 H 1 UNK 0.0234 @BOND 1 7 3 1 2 2 3 1 3 2 1 1 4 3 4 1 5 4 5 1 6 1 5 1 7 5 6 2 8 2 8 1 9 2 9 1 10 3 10 1 11 4 11 1 12 4 12 1 13 7 13 1 14 7 14 1 15 7 15 1 @MOLECULE FDBF02448 18 18 0 0 0 SMALL GASTEIGER @ATOM 1 O -2.0770 1.8280 0.2930 O.3 1 UNK -0.4644 2 C -0.8200 1.5320 -0.3240 C.3 1 UNK 0.0932 3 C1 -0.4830 0.1310 0.1410 C.3 1 UNK -0.0056 4 C2 -1.8570 -0.5210 0.2560 C.3 1 UNK 0.0593 5 C3 -2.7210 0.6640 0.6100 C.2 1 UNK 0.3103 6 O1 -3.8460 0.6050 1.0830 O.2 1 UNK -0.2505 7 C4 -2.3910 -1.1850 -1.0050 C.3 1 UNK -0.0428 8 C5 -3.8290 -1.6450 -0.8320 C.3 1 UNK -0.0645 9 H -0.9060 1.5651 -1.3900 H 1 UNK 0.0697 10 H1 -0.0625 2.2395 -0.0584 H 1 UNK 0.0697 11 H2 0.0169 0.1478 1.0869 H 1 UNK 0.0306 12 H3 0.1805 -0.3882 -0.5186 H 1 UNK 0.0306 13 H4 -1.8333 -1.3313 0.9543 H 1 UNK 0.0414 14 H5 -2.3459 -0.4837 -1.8119 H 1 UNK 0.0270 15 H6 -1.7881 -2.0448 -1.2102 H 1 UNK 0.0270 16 H7 -4.4515 -0.7996 -0.6255 H 1 UNK 0.0230 17 H8 -3.8865 -2.3375 -0.0184 H 1 UNK 0.0230 18 H9 -4.1615 -2.1218 -1.7304 H 1 UNK 0.0230 @BOND 1 7 8 1 2 7 4 1 3 2 3 1 4 2 1 1 5 3 4 1 6 4 5 1 7 1 5 1 8 5 6 2 9 2 9 1 10 2 10 1 11 3 11 1 12 3 12 1 13 4 13 1 14 7 14 1 15 7 15 1 16 8 16 1 17 8 17 1 18 8 18 1 @MOLECULE FDBF02449 15 15 0 0 0 SMALL GASTEIGER @ATOM 1 N 2.7110 -0.7150 0.4820 N.ar 1 UNK -0.3373 2 C 1.9330 -0.1060 -0.4380 C.ar 1 UNK 0.0347 3 C1 2.6610 0.9140 -0.9550 C.ar 1 UNK 0.0483 4 N1 3.9010 0.9560 -0.3680 N.ar 1 UNK -0.2438 5 C2 3.8980 -0.0370 0.4930 C.ar 1 UNK 0.0959 6 C3 2.3850 -1.8550 1.3060 C.3 1 UNK 0.0130 7 C4 0.5350 -0.5650 -0.7440 C.3 1 UNK -0.0228 8 H 2.3306 1.5649 -1.6845 H 1 UNK 0.0848 9 H1 4.6951 -0.2759 1.1034 H 1 UNK 0.1029 10 H2 1.3898 -2.1809 1.0864 H 1 UNK 0.0456 11 H3 2.4506 -1.5797 2.3379 H 1 UNK 0.0456 12 H4 3.0730 -2.6493 1.1043 H 1 UNK 0.0456 13 H5 0.1115 0.0617 -1.5008 H 1 UNK 0.0292 14 H6 -0.0616 -0.5067 0.1423 H 1 UNK 0.0292 15 H7 0.5598 -1.5767 -1.0914 H 1 UNK 0.0292 @BOND 1 3 2 ar 2 3 4 ar 3 7 2 1 4 2 1 ar 5 4 5 ar 6 1 5 ar 7 1 6 1 8 3 8 1 9 5 9 1 10 6 10 1 11 6 11 1 12 6 12 1 13 7 13 1 14 7 14 1 15 7 15 1 @MOLECULE FDBF02450 21 21 0 0 0 SMALL GASTEIGER @ATOM 1 O -2.0770 1.8280 0.2930 O.3 1 UNK -0.4641 2 C -0.8200 1.5320 -0.3240 C.3 1 UNK 0.0958 3 C1 -0.4830 0.1310 0.1410 C.3 1 UNK 0.0034 4 C2 -1.8570 -0.5210 0.2560 C.3 1 UNK 0.0618 5 C3 -2.7210 0.6640 0.6100 C.2 1 UNK 0.3106 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 -0.0586 8 C5 -2.3910 -1.1850 -1.0050 C.3 1 UNK -0.0426 9 C6 -3.8290 -1.6450 -0.8320 C.3 1 UNK -0.0645 10 H -0.9060 1.5651 -1.3900 H 1 UNK 0.0700 11 H1 -0.0625 2.2395 -0.0584 H 1 UNK 0.0700 12 H2 0.0363 0.0860 1.0755 H 1 UNK 0.0339 13 H3 -1.8333 -1.3313 0.9543 H 1 UNK 0.0417 14 H4 0.1651 -0.6084 -1.7471 H 1 UNK 0.0234 15 H5 0.7024 -1.5580 -0.3823 H 1 UNK 0.0234 16 H6 1.4552 -0.0192 -0.7265 H 1 UNK 0.0234 17 H7 -2.3459 -0.4837 -1.8119 H 1 UNK 0.0271 18 H8 -1.7881 -2.0448 -1.2102 H 1 UNK 0.0271 19 H9 -4.4515 -0.7996 -0.6255 H 1 UNK 0.0230 20 H10 -3.8865 -2.3375 -0.0184 H 1 UNK 0.0230 21 H11 -4.1615 -2.1218 -1.7304 H 1 UNK 0.0230 @BOND 1 8 9 1 2 8 4 1 3 7 3 1 4 2 3 1 5 2 1 1 6 3 4 1 7 4 5 1 8 1 5 1 9 5 6 2 10 2 10 1 11 2 11 1 12 3 12 1 13 4 13 1 14 7 14 1 15 7 15 1 16 7 16 1 17 8 17 1 18 8 18 1 19 9 19 1 20 9 20 1 21 9 21 1 @MOLECULE FDBF02451 25 26 0 0 0 SMALL GASTEIGER @ATOM 1 O -2.0770 1.8280 0.2930 O.3 1 UNK -0.4643 2 C -0.8200 1.5320 -0.3240 C.3 1 UNK 0.0961 3 C1 -0.4830 0.1310 0.1410 C.3 1 UNK 0.0087 4 C2 -1.8570 -0.5210 0.2560 C.3 1 UNK 0.0512 5 C3 -2.7210 0.6640 0.6100 C.2 1 UNK 0.3075 6 O1 -3.8460 0.6050 1.0830 O.2 1 UNK -0.2508 7 N 2.7110 -0.7150 0.4820 N.ar 1 UNK -0.3370 8 C4 1.9330 -0.1060 -0.4380 C.ar 1 UNK 0.0381 9 C5 2.6610 0.9140 -0.9550 C.ar 1 UNK 0.0486 10 N1 3.9010 0.9560 -0.3680 N.ar 1 UNK -0.2438 11 C6 3.8980 -0.0370 0.4930 C.ar 1 UNK 0.0959 12 C7 2.3850 -1.8550 1.3060 C.3 1 UNK 0.0130 13 C8 0.5350 -0.5650 -0.7440 C.3 1 UNK -0.0044 14 H -0.9060 1.5651 -1.3900 H 1 UNK 0.0700 15 H1 -0.0625 2.2395 -0.0584 H 1 UNK 0.0700 16 H2 0.0363 0.0860 1.0755 H 1 UNK 0.0342 17 H3 -1.8749 -1.2625 1.0272 H 1 UNK 0.0381 18 H4 -2.1689 -1.0417 -0.6252 H 1 UNK 0.0381 19 H5 2.3306 1.5649 -1.6845 H 1 UNK 0.0848 20 H6 4.6951 -0.2759 1.1034 H 1 UNK 0.1029 21 H7 1.3898 -2.1809 1.0864 H 1 UNK 0.0456 22 H8 2.4506 -1.5797 2.3379 H 1 UNK 0.0456 23 H9 3.0730 -2.6493 1.1043 H 1 UNK 0.0456 24 H10 0.4722 -1.6209 -0.5828 H 1 UNK 0.0332 25 H11 0.3166 -0.3227 -1.7631 H 1 UNK 0.0332 @BOND 1 9 8 ar 2 9 10 ar 3 13 8 1 4 13 3 1 5 8 7 ar 6 10 11 ar 7 2 3 1 8 2 1 1 9 3 4 1 10 4 5 1 11 1 5 1 12 7 11 ar 13 7 12 1 14 5 6 2 15 2 14 1 16 2 15 1 17 3 16 1 18 4 17 1 19 4 18 1 20 9 19 1 21 11 20 1 22 12 21 1 23 12 22 1 24 12 23 1 25 13 24 1 26 13 25 1 @MOLECULE FDBF02452 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 O -2.0770 1.8280 0.2930 O.3 1 UNK -0.4646 2 C -0.8200 1.5320 -0.3240 C.3 1 UNK 0.0930 3 C1 -0.4830 0.1310 0.1410 C.3 1 UNK -0.0085 4 C2 -1.8570 -0.5210 0.2560 C.3 1 UNK 0.0480 5 C3 -2.7210 0.6640 0.6100 C.2 1 UNK 0.3072 6 O1 -3.8460 0.6050 1.0830 O.2 1 UNK -0.2509 7 H -0.0705 2.2258 -0.0049 H 1 UNK 0.0697 8 H1 -0.8660 1.6041 -1.3906 H 1 UNK 0.0697 9 H2 0.0169 0.1478 1.0869 H 1 UNK 0.0303 10 H3 0.1805 -0.3882 -0.5186 H 1 UNK 0.0303 11 H4 -1.8749 -1.2625 1.0272 H 1 UNK 0.0379 12 H5 -2.1689 -1.0417 -0.6252 H 1 UNK 0.0379 @BOND 1 1 2 1 2 1 5 1 3 2 3 1 4 3 4 1 5 4 5 1 6 5 6 2 7 2 7 1 8 2 8 1 9 3 9 1 10 3 10 1 11 4 11 1 12 4 12 1 @MOLECULE FDBF02453 19 20 0 0 0 SMALL GASTEIGER @ATOM 1 N -0.6560 2.1550 0.5200 N.ar 1 UNK -0.2531 2 C -1.1450 0.9420 0.2000 C.ar 1 UNK 0.0915 3 C1 -0.2920 -0.1770 0.2740 C.ar 1 UNK 0.0508 4 C2 -0.7990 -1.4540 -0.0610 C.ar 1 UNK -0.0389 5 C3 -2.1190 -1.6230 -0.4600 C.ar 1 UNK -0.0593 6 C4 -2.9620 -0.5170 -0.5330 C.ar 1 UNK -0.0524 7 C5 -2.4850 0.7630 -0.2060 C.ar 1 UNK 0.0022 8 C6 -3.3110 1.8930 -0.2700 C.ar 1 UNK -0.0511 9 C7 -2.8100 3.1440 0.0600 C.ar 1 UNK -0.0430 10 C8 -1.4870 3.2200 0.4450 C.ar 1 UNK 0.0283 11 N1 1.0280 -0.0520 0.6670 N.pl3 1 UNK -0.3563 12 H -0.1768 -2.2757 -0.0081 H 1 UNK 0.0637 13 H1 -2.4725 -2.5622 -0.7008 H 1 UNK 0.0618 14 H2 -3.9431 -0.6386 -0.8291 H 1 UNK 0.0624 15 H3 -4.2954 1.7944 -0.5636 H 1 UNK 0.0625 16 H4 -3.4047 3.9864 0.0191 H 1 UNK 0.0633 17 H5 -1.1076 4.1476 0.6912 H 1 UNK 0.0830 18 H6 1.6058 -0.8478 0.7115 H 1 UNK 0.1424 19 H7 1.3899 0.8328 0.9023 H 1 UNK 0.1424 @BOND 1 6 5 ar 2 6 7 ar 3 5 4 ar 4 8 7 ar 5 8 9 ar 6 7 2 ar 7 4 3 ar 8 9 10 ar 9 2 3 ar 10 2 1 ar 11 3 11 1 12 10 1 ar 13 4 12 1 14 5 13 1 15 6 14 1 16 8 15 1 17 9 16 1 18 10 17 1 19 11 18 1 20 11 19 1 @MOLECULE FDBF02454 23 24 0 0 0 SMALL GASTEIGER @ATOM 1 N -0.6560 2.1550 0.5200 N.ar 1 UNK -0.2531 2 C -1.1450 0.9420 0.2000 C.ar 1 UNK 0.0917 3 C1 -0.2920 -0.1770 0.2740 C.ar 1 UNK 0.0543 4 C2 -0.7990 -1.4540 -0.0610 C.ar 1 UNK 0.0028 5 C3 -2.1190 -1.6230 -0.4600 C.ar 1 UNK 0.1225 6 C4 -2.9620 -0.5170 -0.5330 C.ar 1 UNK -0.0107 7 C5 -2.4850 0.7630 -0.2060 C.ar 1 UNK 0.0056 8 C6 -3.3110 1.8930 -0.2700 C.ar 1 UNK -0.0510 9 C7 -2.8100 3.1440 0.0600 C.ar 1 UNK -0.0430 10 C8 -1.4870 3.2200 0.4450 C.ar 1 UNK 0.0283 11 O -2.5850 -2.8600 -0.7780 O.3 1 UNK -0.4950 12 C9 -1.6650 -3.9470 -0.6800 C.3 1 UNK 0.0788 13 N1 1.0280 -0.0520 0.6670 N.pl3 1 UNK -0.3562 14 H -0.1768 -2.2757 -0.0081 H 1 UNK 0.0673 15 H1 -3.9431 -0.6386 -0.8291 H 1 UNK 0.0661 16 H2 -4.2954 1.7944 -0.5636 H 1 UNK 0.0625 17 H3 -3.4047 3.9864 0.0191 H 1 UNK 0.0633 18 H4 -1.1076 4.1476 0.6912 H 1 UNK 0.0830 19 H5 -2.1566 -4.8564 -0.9561 H 1 UNK 0.0660 20 H6 -1.3105 -4.0246 0.3266 H 1 UNK 0.0660 21 H7 -0.8382 -3.7748 -1.3370 H 1 UNK 0.0660 22 H8 1.6058 -0.8478 0.7115 H 1 UNK 0.1424 23 H9 1.3899 0.8328 0.9023 H 1 UNK 0.1424 @BOND 1 11 12 1 2 11 5 1 3 6 5 ar 4 6 7 ar 5 5 4 ar 6 8 7 ar 7 8 9 ar 8 7 2 ar 9 4 3 ar 10 9 10 ar 11 2 3 ar 12 2 1 ar 13 3 13 1 14 10 1 ar 15 4 14 1 16 6 15 1 17 8 16 1 18 9 17 1 19 10 18 1 20 12 19 1 21 12 20 1 22 12 21 1 23 13 22 1 24 13 23 1 @MOLECULE FDBF02455 25 26 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.9460 -1.1690 0.7590 C.3 1 UNK 0.0063 2 C1 1.6570 -1.9310 2.0480 C.3 1 UNK -0.0496 3 N -0.6560 2.1550 0.5200 N.ar 1 UNK -0.2531 4 C2 -1.1450 0.9420 0.2000 C.ar 1 UNK 0.0917 5 C3 -0.2920 -0.1770 0.2740 C.ar 1 UNK 0.0534 6 C4 -0.7990 -1.4540 -0.0610 C.ar 1 UNK -0.0387 7 C5 -2.1190 -1.6230 -0.4600 C.ar 1 UNK -0.0593 8 C6 -2.9620 -0.5170 -0.5330 C.ar 1 UNK -0.0524 9 C7 -2.4850 0.7630 -0.2060 C.ar 1 UNK 0.0022 10 C8 -3.3110 1.8930 -0.2700 C.ar 1 UNK -0.0511 11 C9 -2.8100 3.1440 0.0600 C.ar 1 UNK -0.0430 12 C10 -1.4870 3.2200 0.4450 C.ar 1 UNK 0.0283 13 N1 1.0280 -0.0520 0.6670 N.pl3 1 UNK -0.3424 14 H 2.9531 -0.8078 0.7718 H 1 UNK 0.0458 15 H1 1.8206 -1.8158 -0.0841 H 1 UNK 0.0458 16 H2 1.7848 -1.2770 2.8852 H 1 UNK 0.0245 17 H3 2.3327 -2.7562 2.1336 H 1 UNK 0.0245 18 H4 0.6508 -2.2944 2.0296 H 1 UNK 0.0245 19 H5 -0.1768 -2.2757 -0.0081 H 1 UNK 0.0637 20 H6 -2.4725 -2.5622 -0.7008 H 1 UNK 0.0618 21 H7 -3.9431 -0.6386 -0.8291 H 1 UNK 0.0624 22 H8 -4.2954 1.7944 -0.5636 H 1 UNK 0.0625 23 H9 -3.4047 3.9864 0.0191 H 1 UNK 0.0633 24 H10 -1.1076 4.1476 0.6912 H 1 UNK 0.0830 25 H11 1.3621 0.8451 0.8968 H 1 UNK 0.1461 @BOND 1 8 7 ar 2 8 9 ar 3 7 6 ar 4 10 9 ar 5 10 11 ar 6 9 4 ar 7 6 5 ar 8 11 12 ar 9 4 5 ar 10 4 3 ar 11 5 13 1 12 12 3 ar 13 13 1 1 14 1 2 1 15 1 14 1 16 1 15 1 17 2 16 1 18 2 17 1 19 2 18 1 20 6 19 1 21 7 20 1 22 8 21 1 23 10 22 1 24 11 23 1 25 12 24 1 26 13 25 1 @MOLECULE FDBF02456 29 30 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.9460 -1.1690 0.7590 C.3 1 UNK 0.0063 2 C1 1.6570 -1.9310 2.0480 C.3 1 UNK -0.0496 3 N -0.6560 2.1550 0.5200 N.ar 1 UNK -0.2531 4 C2 -1.1450 0.9420 0.2000 C.ar 1 UNK 0.0919 5 C3 -0.2920 -0.1770 0.2740 C.ar 1 UNK 0.0569 6 C4 -0.7990 -1.4540 -0.0610 C.ar 1 UNK 0.0030 7 C5 -2.1190 -1.6230 -0.4600 C.ar 1 UNK 0.1225 8 C6 -2.9620 -0.5170 -0.5330 C.ar 1 UNK -0.0107 9 C7 -2.4850 0.7630 -0.2060 C.ar 1 UNK 0.0056 10 C8 -3.3110 1.8930 -0.2700 C.ar 1 UNK -0.0510 11 C9 -2.8100 3.1440 0.0600 C.ar 1 UNK -0.0430 12 C10 -1.4870 3.2200 0.4450 C.ar 1 UNK 0.0283 13 O -2.5850 -2.8600 -0.7780 O.3 1 UNK -0.4950 14 C11 -1.6650 -3.9470 -0.6800 C.3 1 UNK 0.0788 15 N1 1.0280 -0.0520 0.6670 N.pl3 1 UNK -0.3424 16 H 2.9531 -0.8078 0.7718 H 1 UNK 0.0458 17 H1 1.8206 -1.8158 -0.0841 H 1 UNK 0.0458 18 H2 1.7848 -1.2770 2.8852 H 1 UNK 0.0245 19 H3 2.3327 -2.7562 2.1336 H 1 UNK 0.0245 20 H4 0.6508 -2.2944 2.0296 H 1 UNK 0.0245 21 H5 -0.1768 -2.2757 -0.0081 H 1 UNK 0.0673 22 H6 -3.9431 -0.6386 -0.8291 H 1 UNK 0.0661 23 H7 -4.2954 1.7944 -0.5636 H 1 UNK 0.0625 24 H8 -3.4047 3.9864 0.0191 H 1 UNK 0.0633 25 H9 -1.1076 4.1476 0.6912 H 1 UNK 0.0830 26 H10 -2.1566 -4.8564 -0.9561 H 1 UNK 0.0660 27 H11 -1.3105 -4.0246 0.3266 H 1 UNK 0.0660 28 H12 -0.8382 -3.7748 -1.3370 H 1 UNK 0.0660 29 H13 1.3621 0.8451 0.8968 H 1 UNK 0.1461 @BOND 1 13 14 1 2 13 7 1 3 8 7 ar 4 8 9 ar 5 7 6 ar 6 10 9 ar 7 10 11 ar 8 9 4 ar 9 6 5 ar 10 11 12 ar 11 4 5 ar 12 4 3 ar 13 5 15 1 14 12 3 ar 15 15 1 1 16 1 2 1 17 1 16 1 18 1 17 1 19 2 18 1 20 2 19 1 21 2 20 1 22 6 21 1 23 8 22 1 24 10 23 1 25 11 24 1 26 12 25 1 27 14 26 1 28 14 27 1 29 14 28 1 30 15 29 1 @MOLECULE FDBF02457 28 29 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.9460 -1.1690 0.7590 C.3 1 UNK 0.0151 2 C1 1.6570 -1.9310 2.0480 C.3 1 UNK -0.0470 3 C2 3.3970 -0.6690 0.7310 C.3 1 UNK -0.0470 4 N -0.6560 2.1550 0.5200 N.ar 1 UNK -0.2531 5 C3 -1.1450 0.9420 0.2000 C.ar 1 UNK 0.0917 6 C4 -0.2920 -0.1770 0.2740 C.ar 1 UNK 0.0536 7 C5 -0.7990 -1.4540 -0.0610 C.ar 1 UNK -0.0387 8 C6 -2.1190 -1.6230 -0.4600 C.ar 1 UNK -0.0593 9 C7 -2.9620 -0.5170 -0.5330 C.ar 1 UNK -0.0524 10 C8 -2.4850 0.7630 -0.2060 C.ar 1 UNK 0.0022 11 C9 -3.3110 1.8930 -0.2700 C.ar 1 UNK -0.0511 12 C10 -2.8100 3.1440 0.0600 C.ar 1 UNK -0.0430 13 C11 -1.4870 3.2200 0.4450 C.ar 1 UNK 0.0283 14 N1 1.0280 -0.0520 0.6670 N.pl3 1 UNK -0.3399 15 H 1.8122 -1.8230 -0.0773 H 1 UNK 0.0492 16 H1 1.7903 -1.2786 2.8855 H 1 UNK 0.0247 17 H2 2.3290 -2.7595 2.1308 H 1 UNK 0.0247 18 H3 0.6490 -2.2895 2.0320 H 1 UNK 0.0247 19 H4 3.5633 -0.0103 1.5577 H 1 UNK 0.0247 20 H5 3.5760 -0.1447 -0.1844 H 1 UNK 0.0247 21 H6 4.0632 -1.5034 0.8002 H 1 UNK 0.0247 22 H7 -0.1768 -2.2757 -0.0081 H 1 UNK 0.0637 23 H8 -2.4725 -2.5622 -0.7008 H 1 UNK 0.0618 24 H9 -3.9431 -0.6386 -0.8291 H 1 UNK 0.0624 25 H10 -4.2954 1.7944 -0.5636 H 1 UNK 0.0625 26 H11 -3.4047 3.9864 0.0191 H 1 UNK 0.0633 27 H12 -1.1076 4.1476 0.6912 H 1 UNK 0.0830 28 H13 1.3621 0.8451 0.8968 H 1 UNK 0.1464 @BOND 1 9 8 ar 2 9 10 ar 3 8 7 ar 4 11 10 ar 5 11 12 ar 6 10 5 ar 7 7 6 ar 8 12 13 ar 9 5 6 ar 10 5 4 ar 11 6 14 1 12 13 4 ar 13 14 1 1 14 3 1 1 15 1 2 1 16 1 15 1 17 2 16 1 18 2 17 1 19 2 18 1 20 3 19 1 21 3 20 1 22 3 21 1 23 7 22 1 24 8 23 1 25 9 24 1 26 11 25 1 27 12 26 1 28 13 27 1 29 14 28 1 @MOLECULE FDBF02458 32 33 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.9460 -1.1690 0.7590 C.3 1 UNK 0.0151 2 C1 1.6570 -1.9310 2.0480 C.3 1 UNK -0.0470 3 C2 3.3970 -0.6690 0.7310 C.3 1 UNK -0.0470 4 N -0.6560 2.1550 0.5200 N.ar 1 UNK -0.2531 5 C3 -1.1450 0.9420 0.2000 C.ar 1 UNK 0.0919 6 C4 -0.2920 -0.1770 0.2740 C.ar 1 UNK 0.0571 7 C5 -0.7990 -1.4540 -0.0610 C.ar 1 UNK 0.0030 8 C6 -2.1190 -1.6230 -0.4600 C.ar 1 UNK 0.1225 9 C7 -2.9620 -0.5170 -0.5330 C.ar 1 UNK -0.0107 10 C8 -2.4850 0.7630 -0.2060 C.ar 1 UNK 0.0056 11 C9 -3.3110 1.8930 -0.2700 C.ar 1 UNK -0.0510 12 C10 -2.8100 3.1440 0.0600 C.ar 1 UNK -0.0430 13 C11 -1.4870 3.2200 0.4450 C.ar 1 UNK 0.0283 14 O -2.5850 -2.8600 -0.7780 O.3 1 UNK -0.4950 15 C12 -1.6650 -3.9470 -0.6800 C.3 1 UNK 0.0788 16 N1 1.0280 -0.0520 0.6670 N.pl3 1 UNK -0.3398 17 H 1.8122 -1.8230 -0.0773 H 1 UNK 0.0492 18 H1 1.7903 -1.2786 2.8855 H 1 UNK 0.0247 19 H2 2.3290 -2.7595 2.1308 H 1 UNK 0.0247 20 H3 0.6490 -2.2895 2.0320 H 1 UNK 0.0247 21 H4 3.5633 -0.0103 1.5577 H 1 UNK 0.0247 22 H5 3.5760 -0.1447 -0.1844 H 1 UNK 0.0247 23 H6 4.0632 -1.5034 0.8002 H 1 UNK 0.0247 24 H7 -0.1768 -2.2757 -0.0081 H 1 UNK 0.0673 25 H8 -3.9431 -0.6386 -0.8291 H 1 UNK 0.0661 26 H9 -4.2954 1.7944 -0.5636 H 1 UNK 0.0625 27 H10 -3.4047 3.9864 0.0191 H 1 UNK 0.0633 28 H11 -1.1076 4.1476 0.6912 H 1 UNK 0.0830 29 H12 -2.1566 -4.8564 -0.9561 H 1 UNK 0.0660 30 H13 -1.3105 -4.0246 0.3266 H 1 UNK 0.0660 31 H14 -0.8382 -3.7748 -1.3370 H 1 UNK 0.0660 32 H15 1.3621 0.8451 0.8968 H 1 UNK 0.1464 @BOND 1 14 15 1 2 14 8 1 3 9 8 ar 4 9 10 ar 5 8 7 ar 6 11 10 ar 7 11 12 ar 8 10 5 ar 9 7 6 ar 10 12 13 ar 11 5 6 ar 12 5 4 ar 13 6 16 1 14 13 4 ar 15 16 1 1 16 3 1 1 17 1 2 1 18 1 17 1 19 2 18 1 20 2 19 1 21 2 20 1 22 3 21 1 23 3 22 1 24 3 23 1 25 7 24 1 26 9 25 1 27 11 26 1 28 12 27 1 29 13 28 1 30 15 29 1 31 15 30 1 32 15 31 1 33 16 32 1 @MOLECULE FDBF02459 31 32 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.7120 0.1500 -0.5260 C.3 1 UNK -0.0636 2 C1 1.9460 -1.1690 0.7590 C.3 1 UNK 0.0176 3 C2 1.6570 -1.9310 2.0480 C.3 1 UNK -0.0467 4 C3 3.3970 -0.6690 0.7310 C.3 1 UNK -0.0377 5 N -0.6560 2.1550 0.5200 N.ar 1 UNK -0.2531 6 C4 -1.1450 0.9420 0.2000 C.ar 1 UNK 0.0917 7 C5 -0.2920 -0.1770 0.2740 C.ar 1 UNK 0.0536 8 C6 -0.7990 -1.4540 -0.0610 C.ar 1 UNK -0.0387 9 C7 -2.1190 -1.6230 -0.4600 C.ar 1 UNK -0.0593 10 C8 -2.9620 -0.5170 -0.5330 C.ar 1 UNK -0.0524 11 C9 -2.4850 0.7630 -0.2060 C.ar 1 UNK 0.0022 12 C10 -3.3110 1.8930 -0.2700 C.ar 1 UNK -0.0511 13 C11 -2.8100 3.1440 0.0600 C.ar 1 UNK -0.0430 14 C12 -1.4870 3.2200 0.4450 C.ar 1 UNK 0.0283 15 N1 1.0280 -0.0520 0.6670 N.pl3 1 UNK -0.3396 16 H 4.7317 0.4727 -0.4952 H 1 UNK 0.0230 17 H1 3.0687 1.0041 -0.5657 H 1 UNK 0.0230 18 H2 3.5555 -0.4551 -1.3945 H 1 UNK 0.0230 19 H3 1.8122 -1.8230 -0.0773 H 1 UNK 0.0494 20 H4 1.7903 -1.2786 2.8855 H 1 UNK 0.0247 21 H5 2.3290 -2.7595 2.1308 H 1 UNK 0.0247 22 H6 0.6490 -2.2895 2.0320 H 1 UNK 0.0247 23 H7 3.5651 -0.0554 1.5913 H 1 UNK 0.0280 24 H8 4.0363 -1.5270 0.7285 H 1 UNK 0.0280 25 H9 -0.1768 -2.2757 -0.0081 H 1 UNK 0.0637 26 H10 -2.4725 -2.5622 -0.7008 H 1 UNK 0.0618 27 H11 -3.9431 -0.6386 -0.8291 H 1 UNK 0.0624 28 H12 -4.2954 1.7944 -0.5636 H 1 UNK 0.0625 29 H13 -3.4047 3.9864 0.0191 H 1 UNK 0.0633 30 H14 -1.1076 4.1476 0.6912 H 1 UNK 0.0830 31 H15 1.3621 0.8451 0.8968 H 1 UNK 0.1464 @BOND 1 10 9 ar 2 10 11 ar 3 1 4 1 4 9 8 ar 5 12 11 ar 6 12 13 ar 7 11 6 ar 8 8 7 ar 9 13 14 ar 10 6 7 ar 11 6 5 ar 12 7 15 1 13 14 5 ar 14 15 2 1 15 4 2 1 16 2 3 1 17 1 16 1 18 1 17 1 19 1 18 1 20 2 19 1 21 3 20 1 22 3 21 1 23 3 22 1 24 4 23 1 25 4 24 1 26 8 25 1 27 9 26 1 28 10 27 1 29 12 28 1 30 13 29 1 31 14 30 1 32 15 31 1 @MOLECULE FDBF02460 28 29 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.5290 -1.1690 -0.0350 C.2 1 UNK -0.0853 2 C1 -3.0350 -0.6130 1.0760 C.2 1 UNK -0.1023 3 C2 -0.3120 -1.0930 -1.2490 C.3 1 UNK -0.0256 4 C3 0.8320 -2.0920 -1.4450 C.3 1 UNK -0.0313 5 C4 0.2270 -3.4700 -1.1690 C.3 1 UNK -0.0229 6 C5 -1.1350 -3.2160 -0.5070 C.3 1 UNK 0.0620 7 C6 -1.1470 -1.7310 -0.1290 C.3 1 UNK 0.0062 8 C7 1.8940 -1.6710 -0.4220 C.3 1 UNK -0.0288 9 C8 1.6760 -0.1920 -0.2810 C.2 1 UNK -0.0760 10 C9 0.3690 0.2260 -0.8950 C.3 1 UNK -0.0283 11 C10 2.5350 0.6470 0.3080 C.2 1 UNK -0.0994 12 O -1.2720 -4.0400 0.6410 O.3 1 UNK -0.3912 13 H -3.1288 -1.2112 -0.8737 H 1 UNK 0.0570 14 H1 -2.4609 -0.5554 1.9317 H 1 UNK 0.0532 15 H2 -3.9983 -0.2429 1.0751 H 1 UNK 0.0532 16 H3 -0.9580 -0.8907 -2.0776 H 1 UNK 0.0313 17 H4 1.2800 -2.1182 -2.4163 H 1 UNK 0.0308 18 H5 0.8604 -4.0281 -0.5116 H 1 UNK 0.0293 19 H6 0.1224 -4.0372 -2.0703 H 1 UNK 0.0293 20 H7 -1.9515 -3.4489 -1.1581 H 1 UNK 0.0599 21 H8 -0.7488 -1.5413 0.8458 H 1 UNK 0.0371 22 H9 2.8788 -1.8798 -0.7847 H 1 UNK 0.0313 23 H10 1.8099 -2.1956 0.5068 H 1 UNK 0.0313 24 H11 -0.2193 0.7818 -0.1951 H 1 UNK 0.0313 25 H12 0.4986 0.8633 -1.7447 H 1 UNK 0.0313 26 H13 2.3149 1.6535 0.3668 H 1 UNK 0.0534 27 H14 3.4179 0.2878 0.7037 H 1 UNK 0.0534 28 H15 -0.5466 -3.8574 1.2585 H 1 UNK 0.2098 @BOND 1 4 3 1 2 4 5 1 3 4 8 1 4 3 10 1 5 3 7 1 6 5 6 1 7 10 9 1 8 6 7 1 9 6 12 1 10 8 9 1 11 9 11 2 12 7 1 1 13 1 2 2 14 1 13 1 15 2 14 1 16 2 15 1 17 3 16 1 18 4 17 1 19 5 18 1 20 5 19 1 21 6 20 1 22 7 21 1 23 8 22 1 24 8 23 1 25 10 24 1 26 10 25 1 27 11 26 1 28 11 27 1 29 12 28 1 @MOLECULE FDBF02461 27 28 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.8430 0.2230 0.9110 C.3 1 UNK -0.0466 2 C1 -0.3120 -1.0930 -1.2490 C.3 1 UNK -0.0318 3 C2 0.8320 -2.0920 -1.4450 C.3 1 UNK -0.0318 4 C3 0.2270 -3.4700 -1.1690 C.3 1 UNK -0.0235 5 C4 -1.1350 -3.2160 -0.5070 C.3 1 UNK 0.0558 6 C5 -1.1470 -1.7310 -0.1290 C.3 1 UNK -0.0235 7 C6 1.8940 -1.6710 -0.4220 C.3 1 UNK -0.0286 8 C7 1.6760 -0.1920 -0.2810 C.2 1 UNK -0.0732 9 C8 0.3690 0.2260 -0.8950 C.3 1 UNK -0.0286 10 C9 2.5350 0.6470 0.3080 C.2 1 UNK -0.0878 11 O -1.2720 -4.0400 0.6410 O.3 1 UNK -0.3918 12 H 4.3424 1.0779 1.3168 H 1 UNK 0.0272 13 H1 4.4560 -0.2230 0.1559 H 1 UNK 0.0272 14 H2 3.6628 -0.4880 1.6900 H 1 UNK 0.0272 15 H3 -0.9580 -0.8907 -2.0776 H 1 UNK 0.0307 16 H4 1.2800 -2.1182 -2.4163 H 1 UNK 0.0307 17 H5 0.8604 -4.0281 -0.5116 H 1 UNK 0.0293 18 H6 0.1224 -4.0372 -2.0703 H 1 UNK 0.0293 19 H7 -1.9515 -3.4489 -1.1581 H 1 UNK 0.0593 20 H8 -2.1439 -1.3425 -0.1214 H 1 UNK 0.0293 21 H9 -0.7625 -1.5383 0.8508 H 1 UNK 0.0293 22 H10 2.8788 -1.8798 -0.7847 H 1 UNK 0.0313 23 H11 1.8099 -2.1956 0.5068 H 1 UNK 0.0313 24 H12 -0.2193 0.7818 -0.1951 H 1 UNK 0.0313 25 H13 0.4986 0.8633 -1.7447 H 1 UNK 0.0313 26 H14 2.2834 1.6470 0.3506 H 1 UNK 0.0569 27 H15 -0.5466 -3.8574 1.2585 H 1 UNK 0.2098 @BOND 1 3 2 1 2 3 4 1 3 3 7 1 4 2 9 1 5 2 6 1 6 4 5 1 7 9 8 1 8 5 6 1 9 5 11 1 10 7 8 1 11 8 10 2 12 10 1 1 13 1 12 1 14 1 13 1 15 1 14 1 16 2 15 1 17 3 16 1 18 4 17 1 19 4 18 1 20 5 19 1 21 6 20 1 22 6 21 1 23 7 22 1 24 7 23 1 25 9 24 1 26 9 25 1 27 10 26 1 28 11 27 1 @MOLECULE FDBF02462 10 9 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.5920 2.3540 0.6990 C.3 1 UNK -0.0026 2 C1 -4.0780 2.4080 -0.6880 C.1 1 UNK -0.1059 3 C2 -4.4710 2.4510 -1.8220 C.1 1 UNK -0.1059 4 C3 -4.9530 2.5000 -3.2020 C.3 1 UNK -0.0026 5 H -3.5053 3.3480 1.0855 H 1 UNK 0.0362 6 H1 -2.6344 1.8772 0.7231 H 1 UNK 0.0362 7 H2 -4.2827 1.7976 1.2975 H 1 UNK 0.0362 8 H3 -4.1289 2.3723 -3.8724 H 1 UNK 0.0362 9 H4 -5.4176 3.4465 -3.3841 H 1 UNK 0.0362 10 H5 -5.6652 1.7170 -3.3591 H 1 UNK 0.0362 @BOND 1 4 3 1 2 3 2 3 3 2 1 1 4 1 5 1 5 1 6 1 6 1 7 1 7 4 8 1 8 4 9 1 9 4 10 1 @MOLECULE FDBF02463 31 32 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.8430 0.2230 0.9110 C.3 1 UNK -0.0466 2 C1 -2.5290 -1.1690 -0.0350 C.2 1 UNK -0.0853 3 C2 -3.0350 -0.6130 1.0760 C.2 1 UNK -0.1023 4 C3 -0.3120 -1.0930 -1.2490 C.3 1 UNK -0.0256 5 C4 0.8320 -2.0920 -1.4450 C.3 1 UNK -0.0313 6 C5 0.2270 -3.4700 -1.1690 C.3 1 UNK -0.0229 7 C6 -1.1350 -3.2160 -0.5070 C.3 1 UNK 0.0620 8 C7 -1.1470 -1.7310 -0.1290 C.3 1 UNK 0.0062 9 C8 1.8940 -1.6710 -0.4220 C.3 1 UNK -0.0285 10 C9 1.6760 -0.1920 -0.2810 C.2 1 UNK -0.0731 11 C10 0.3690 0.2260 -0.8950 C.3 1 UNK -0.0280 12 C11 2.5350 0.6470 0.3080 C.2 1 UNK -0.0878 13 O -1.2720 -4.0400 0.6410 O.3 1 UNK -0.3912 14 H 4.3424 1.0779 1.3168 H 1 UNK 0.0272 15 H1 4.4560 -0.2230 0.1559 H 1 UNK 0.0272 16 H2 3.6628 -0.4880 1.6900 H 1 UNK 0.0272 17 H3 -3.1288 -1.2112 -0.8737 H 1 UNK 0.0570 18 H4 -2.4609 -0.5554 1.9317 H 1 UNK 0.0532 19 H5 -3.9983 -0.2429 1.0751 H 1 UNK 0.0532 20 H6 -0.9580 -0.8907 -2.0776 H 1 UNK 0.0313 21 H7 1.2800 -2.1182 -2.4163 H 1 UNK 0.0308 22 H8 0.8604 -4.0281 -0.5116 H 1 UNK 0.0293 23 H9 0.1224 -4.0372 -2.0703 H 1 UNK 0.0293 24 H10 -1.9515 -3.4489 -1.1581 H 1 UNK 0.0599 25 H11 -0.7488 -1.5413 0.8458 H 1 UNK 0.0371 26 H12 2.8788 -1.8798 -0.7847 H 1 UNK 0.0313 27 H13 1.8099 -2.1956 0.5068 H 1 UNK 0.0313 28 H14 -0.2193 0.7818 -0.1951 H 1 UNK 0.0313 29 H15 0.4986 0.8633 -1.7447 H 1 UNK 0.0313 30 H16 2.2834 1.6470 0.3506 H 1 UNK 0.0569 31 H17 -0.5466 -3.8574 1.2585 H 1 UNK 0.2098 @BOND 1 5 4 1 2 5 6 1 3 5 9 1 4 4 11 1 5 4 8 1 6 6 7 1 7 11 10 1 8 7 8 1 9 7 13 1 10 9 10 1 11 10 12 2 12 8 2 1 13 2 3 2 14 12 1 1 15 1 14 1 16 1 15 1 17 1 16 1 18 2 17 1 19 3 18 1 20 3 19 1 21 4 20 1 22 5 21 1 23 6 22 1 24 6 23 1 25 7 24 1 26 8 25 1 27 9 26 1 28 9 27 1 29 11 28 1 30 11 29 1 31 12 30 1 32 13 31 1 @MOLECULE FDBF02464 32 33 0 0 0 SMALL GASTEIGER @ATOM 1 C -4.4260 -0.0480 1.1700 C.3 1 UNK 0.0624 2 O -5.1240 -0.8460 2.1270 O.3 1 UNK -0.3910 3 C1 -2.5290 -1.1690 -0.0350 C.2 1 UNK -0.0800 4 C2 -3.0350 -0.6130 1.0760 C.2 1 UNK -0.0625 5 C3 -0.3120 -1.0930 -1.2490 C.3 1 UNK -0.0256 6 C4 0.8320 -2.0920 -1.4450 C.3 1 UNK -0.0313 7 C5 0.2270 -3.4700 -1.1690 C.3 1 UNK -0.0229 8 C6 -1.1350 -3.2160 -0.5070 C.3 1 UNK 0.0620 9 C7 -1.1470 -1.7310 -0.1290 C.3 1 UNK 0.0066 10 C8 1.8940 -1.6710 -0.4220 C.3 1 UNK -0.0288 11 C9 1.6760 -0.1920 -0.2810 C.2 1 UNK -0.0760 12 C10 0.3690 0.2260 -0.8950 C.3 1 UNK -0.0283 13 C11 2.5350 0.6470 0.3080 C.2 1 UNK -0.0994 14 O1 -1.2720 -4.0400 0.6410 O.3 1 UNK -0.3912 15 H -4.9122 -0.1024 0.2184 H 1 UNK 0.0601 16 H1 -4.4068 0.9806 1.4642 H 1 UNK 0.0601 17 H2 -5.1263 -1.7714 1.8362 H 1 UNK 0.2098 18 H3 -3.1288 -1.2112 -0.8737 H 1 UNK 0.0573 19 H4 -2.4353 -0.5704 1.9148 H 1 UNK 0.0592 20 H5 -0.9580 -0.8907 -2.0776 H 1 UNK 0.0313 21 H6 1.2800 -2.1182 -2.4163 H 1 UNK 0.0308 22 H7 0.8604 -4.0281 -0.5116 H 1 UNK 0.0293 23 H8 0.1224 -4.0372 -2.0703 H 1 UNK 0.0293 24 H9 -1.9515 -3.4489 -1.1581 H 1 UNK 0.0599 25 H10 -0.7488 -1.5413 0.8458 H 1 UNK 0.0371 26 H11 2.8788 -1.8798 -0.7847 H 1 UNK 0.0313 27 H12 1.8099 -2.1956 0.5068 H 1 UNK 0.0313 28 H13 -0.2193 0.7818 -0.1951 H 1 UNK 0.0313 29 H14 0.4986 0.8633 -1.7447 H 1 UNK 0.0313 30 H15 2.3149 1.6535 0.3668 H 1 UNK 0.0534 31 H16 3.4179 0.2878 0.7037 H 1 UNK 0.0534 32 H17 -0.5466 -3.8574 1.2585 H 1 UNK 0.2098 @BOND 1 6 5 1 2 6 7 1 3 6 10 1 4 5 12 1 5 5 9 1 6 7 8 1 7 12 11 1 8 8 9 1 9 8 14 1 10 10 11 1 11 11 13 2 12 9 3 1 13 3 4 2 14 4 1 1 15 1 2 1 16 1 15 1 17 1 16 1 18 2 17 1 19 3 18 1 20 4 19 1 21 5 20 1 22 6 21 1 23 7 22 1 24 7 23 1 25 8 24 1 26 9 25 1 27 10 26 1 28 10 27 1 29 12 28 1 30 12 29 1 31 13 30 1 32 13 31 1 33 14 32 1 @MOLECULE FDBF02465 16 15 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.5920 2.3540 0.6990 C.3 1 UNK 0.0089 2 C1 -4.4360 1.4380 1.6130 C.3 1 UNK -0.0450 3 C2 -5.8640 1.9830 1.7610 C.3 1 UNK -0.0644 4 C3 -4.0780 2.4080 -0.6880 C.1 1 UNK -0.1025 5 C4 -4.4710 2.4510 -1.8220 C.1 1 UNK -0.1056 6 C5 -4.9530 2.5000 -3.2020 C.3 1 UNK -0.0026 7 H -3.6100 3.3447 1.1029 H 1 UNK 0.0397 8 H1 -2.6036 1.9451 0.6703 H 1 UNK 0.0397 9 H2 -3.9778 1.3875 2.5786 H 1 UNK 0.0272 10 H3 -4.4842 0.4640 1.1726 H 1 UNK 0.0272 11 H4 -5.8299 2.9578 2.2008 H 1 UNK 0.0230 12 H5 -6.4324 1.3284 2.3882 H 1 UNK 0.0230 13 H6 -6.3247 2.0425 0.7971 H 1 UNK 0.0230 14 H7 -4.1326 2.6989 -3.8595 H 1 UNK 0.0362 15 H8 -5.6830 3.2765 -3.2975 H 1 UNK 0.0362 16 H9 -5.3961 1.5605 -3.4586 H 1 UNK 0.0362 @BOND 1 6 5 1 2 5 4 3 3 4 1 1 4 1 2 1 5 2 3 1 6 1 7 1 7 1 8 1 8 2 9 1 9 2 10 1 10 3 11 1 11 3 12 1 12 3 13 1 13 6 14 1 14 6 15 1 15 6 16 1 @MOLECULE FDBF02466 30 31 0 0 0 SMALL GASTEIGER @ATOM 1 C 5.0170 0.9680 0.2690 C.3 1 UNK -0.0618 2 C1 3.8430 0.2230 0.9110 C.3 1 UNK -0.0374 3 C2 -0.3120 -1.0930 -1.2490 C.3 1 UNK -0.0318 4 C3 0.8320 -2.0920 -1.4450 C.3 1 UNK -0.0318 5 C4 0.2270 -3.4700 -1.1690 C.3 1 UNK -0.0235 6 C5 -1.1350 -3.2160 -0.5070 C.3 1 UNK 0.0558 7 C6 -1.1470 -1.7310 -0.1290 C.3 1 UNK -0.0235 8 C7 1.8940 -1.6710 -0.4220 C.3 1 UNK -0.0286 9 C8 1.6760 -0.1920 -0.2810 C.2 1 UNK -0.0729 10 C9 0.3690 0.2260 -0.8950 C.3 1 UNK -0.0286 11 C10 2.5350 0.6470 0.3080 C.2 1 UNK -0.0850 12 O -1.2720 -4.0400 0.6410 O.3 1 UNK -0.3918 13 H 5.9328 0.6452 0.7184 H 1 UNK 0.0233 14 H1 4.8970 2.0205 0.4201 H 1 UNK 0.0233 15 H2 5.0414 0.7588 -0.7801 H 1 UNK 0.0233 16 H3 3.8281 0.4333 1.9600 H 1 UNK 0.0305 17 H4 3.9717 -0.8250 0.7378 H 1 UNK 0.0305 18 H5 -0.9580 -0.8907 -2.0776 H 1 UNK 0.0307 19 H6 1.2800 -2.1182 -2.4163 H 1 UNK 0.0307 20 H7 0.8604 -4.0281 -0.5116 H 1 UNK 0.0293 21 H8 0.1224 -4.0372 -2.0703 H 1 UNK 0.0293 22 H9 -1.9515 -3.4489 -1.1581 H 1 UNK 0.0593 23 H10 -2.1439 -1.3425 -0.1214 H 1 UNK 0.0293 24 H11 -0.7625 -1.5383 0.8508 H 1 UNK 0.0293 25 H12 2.8788 -1.8798 -0.7847 H 1 UNK 0.0313 26 H13 1.8099 -2.1956 0.5068 H 1 UNK 0.0313 27 H14 -0.2193 0.7818 -0.1951 H 1 UNK 0.0313 28 H15 0.4986 0.8633 -1.7447 H 1 UNK 0.0313 29 H16 2.2834 1.6470 0.3506 H 1 UNK 0.0572 30 H17 -0.5466 -3.8574 1.2585 H 1 UNK 0.2098 @BOND 1 4 3 1 2 4 5 1 3 4 8 1 4 3 10 1 5 3 7 1 6 5 6 1 7 10 9 1 8 6 7 1 9 6 12 1 10 8 9 1 11 9 11 2 12 1 2 1 13 11 2 1 14 1 13 1 15 1 14 1 16 1 15 1 17 2 16 1 18 2 17 1 19 3 18 1 20 4 19 1 21 5 20 1 22 5 21 1 23 6 22 1 24 7 23 1 25 7 24 1 26 8 25 1 27 8 26 1 28 10 27 1 29 10 28 1 30 11 29 1 31 12 30 1 @MOLECULE FDBF02467 35 36 0 0 0 SMALL GASTEIGER @ATOM 1 C -4.4260 -0.0480 1.1700 C.3 1 UNK 0.0624 2 O -5.1240 -0.8460 2.1270 O.3 1 UNK -0.3910 3 C1 3.8430 0.2230 0.9110 C.3 1 UNK -0.0466 4 C2 -2.5290 -1.1690 -0.0350 C.2 1 UNK -0.0800 5 C3 -3.0350 -0.6130 1.0760 C.2 1 UNK -0.0625 6 C4 -0.3120 -1.0930 -1.2490 C.3 1 UNK -0.0255 7 C5 0.8320 -2.0920 -1.4450 C.3 1 UNK -0.0313 8 C6 0.2270 -3.4700 -1.1690 C.3 1 UNK -0.0229 9 C7 -1.1350 -3.2160 -0.5070 C.3 1 UNK 0.0620 10 C8 -1.1470 -1.7310 -0.1290 C.3 1 UNK 0.0066 11 C9 1.8940 -1.6710 -0.4220 C.3 1 UNK -0.0285 12 C10 1.6760 -0.1920 -0.2810 C.2 1 UNK -0.0731 13 C11 0.3690 0.2260 -0.8950 C.3 1 UNK -0.0280 14 C12 2.5350 0.6470 0.3080 C.2 1 UNK -0.0878 15 O1 -1.2720 -4.0400 0.6410 O.3 1 UNK -0.3912 16 H -4.9122 -0.1024 0.2184 H 1 UNK 0.0601 17 H1 -4.4068 0.9806 1.4642 H 1 UNK 0.0601 18 H2 -5.1263 -1.7714 1.8362 H 1 UNK 0.2098 19 H3 4.3424 1.0779 1.3168 H 1 UNK 0.0272 20 H4 4.4560 -0.2230 0.1559 H 1 UNK 0.0272 21 H5 3.6628 -0.4880 1.6900 H 1 UNK 0.0272 22 H6 -3.1288 -1.2112 -0.8737 H 1 UNK 0.0573 23 H7 -2.4353 -0.5704 1.9148 H 1 UNK 0.0592 24 H8 -0.9580 -0.8907 -2.0776 H 1 UNK 0.0313 25 H9 1.2800 -2.1182 -2.4163 H 1 UNK 0.0308 26 H10 0.8604 -4.0281 -0.5116 H 1 UNK 0.0293 27 H11 0.1224 -4.0372 -2.0703 H 1 UNK 0.0293 28 H12 -1.9515 -3.4489 -1.1581 H 1 UNK 0.0599 29 H13 -0.7488 -1.5413 0.8458 H 1 UNK 0.0371 30 H14 2.8788 -1.8798 -0.7847 H 1 UNK 0.0313 31 H15 1.8099 -2.1956 0.5068 H 1 UNK 0.0313 32 H16 -0.2193 0.7818 -0.1951 H 1 UNK 0.0313 33 H17 0.4986 0.8633 -1.7447 H 1 UNK 0.0313 34 H18 2.2834 1.6470 0.3506 H 1 UNK 0.0569 35 H19 -0.5466 -3.8574 1.2585 H 1 UNK 0.2098 @BOND 1 7 6 1 2 7 8 1 3 7 11 1 4 6 13 1 5 6 10 1 6 8 9 1 7 13 12 1 8 9 10 1 9 9 15 1 10 11 12 1 11 12 14 2 12 10 4 1 13 4 5 2 14 14 3 1 15 5 1 1 16 1 2 1 17 1 16 1 18 1 17 1 19 2 18 1 20 3 19 1 21 3 20 1 22 3 21 1 23 4 22 1 24 5 23 1 25 6 24 1 26 7 25 1 27 8 26 1 28 8 27 1 29 9 28 1 30 10 29 1 31 11 30 1 32 11 31 1 33 13 32 1 34 13 33 1 35 14 34 1 36 15 35 1 @MOLECULE FDBF02468 34 35 0 0 0 SMALL GASTEIGER @ATOM 1 C 5.0170 0.9680 0.2690 C.3 1 UNK -0.0618 2 C1 3.8430 0.2230 0.9110 C.3 1 UNK -0.0374 3 C2 -2.5290 -1.1690 -0.0350 C.2 1 UNK -0.0853 4 C3 -3.0350 -0.6130 1.0760 C.2 1 UNK -0.1023 5 C4 -0.3120 -1.0930 -1.2490 C.3 1 UNK -0.0256 6 C5 0.8320 -2.0920 -1.4450 C.3 1 UNK -0.0313 7 C6 0.2270 -3.4700 -1.1690 C.3 1 UNK -0.0229 8 C7 -1.1350 -3.2160 -0.5070 C.3 1 UNK 0.0620 9 C8 -1.1470 -1.7310 -0.1290 C.3 1 UNK 0.0062 10 C9 1.8940 -1.6710 -0.4220 C.3 1 UNK -0.0285 11 C10 1.6760 -0.1920 -0.2810 C.2 1 UNK -0.0729 12 C11 0.3690 0.2260 -0.8950 C.3 1 UNK -0.0280 13 C12 2.5350 0.6470 0.3080 C.2 1 UNK -0.0850 14 O -1.2720 -4.0400 0.6410 O.3 1 UNK -0.3912 15 H 5.9328 0.6452 0.7184 H 1 UNK 0.0233 16 H1 4.8970 2.0205 0.4201 H 1 UNK 0.0233 17 H2 5.0414 0.7588 -0.7801 H 1 UNK 0.0233 18 H3 3.8281 0.4333 1.9600 H 1 UNK 0.0305 19 H4 3.9717 -0.8250 0.7378 H 1 UNK 0.0305 20 H5 -3.1288 -1.2112 -0.8737 H 1 UNK 0.0570 21 H6 -2.4609 -0.5554 1.9317 H 1 UNK 0.0532 22 H7 -3.9983 -0.2429 1.0751 H 1 UNK 0.0532 23 H8 -0.9580 -0.8907 -2.0776 H 1 UNK 0.0313 24 H9 1.2800 -2.1182 -2.4163 H 1 UNK 0.0308 25 H10 0.8604 -4.0281 -0.5116 H 1 UNK 0.0293 26 H11 0.1224 -4.0372 -2.0703 H 1 UNK 0.0293 27 H12 -1.9515 -3.4489 -1.1581 H 1 UNK 0.0599 28 H13 -0.7488 -1.5413 0.8458 H 1 UNK 0.0371 29 H14 2.8788 -1.8798 -0.7847 H 1 UNK 0.0313 30 H15 1.8099 -2.1956 0.5068 H 1 UNK 0.0313 31 H16 -0.2193 0.7818 -0.1951 H 1 UNK 0.0313 32 H17 0.4986 0.8633 -1.7447 H 1 UNK 0.0313 33 H18 2.2834 1.6470 0.3506 H 1 UNK 0.0572 34 H19 -0.5466 -3.8574 1.2585 H 1 UNK 0.2098 @BOND 1 6 5 1 2 6 7 1 3 6 10 1 4 5 12 1 5 5 9 1 6 7 8 1 7 12 11 1 8 8 9 1 9 8 14 1 10 10 11 1 11 11 13 2 12 9 3 1 13 3 4 2 14 1 2 1 15 13 2 1 16 1 15 1 17 1 16 1 18 1 17 1 19 2 18 1 20 2 19 1 21 3 20 1 22 4 21 1 23 4 22 1 24 5 23 1 25 6 24 1 26 7 25 1 27 7 26 1 28 8 27 1 29 9 28 1 30 10 29 1 31 10 30 1 32 12 31 1 33 12 32 1 34 13 33 1 35 14 34 1 @MOLECULE FDBF02469 19 18 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.5920 2.3540 0.6990 C.3 1 UNK -0.0600 2 C1 -4.4360 1.4380 1.6130 C.3 1 UNK -0.0170 3 C2 -5.8640 1.9830 1.7610 C.3 1 UNK -0.0600 4 C3 -4.4260 -0.0480 1.1700 C.3 1 UNK 0.0754 5 O -5.1240 -0.8460 2.1270 O.3 1 UNK -0.3875 6 C4 -2.5290 -1.1690 -0.0350 C.2 1 UNK -0.1002 7 C5 -3.0350 -0.6130 1.0760 C.2 1 UNK -0.0628 8 H -2.6029 1.9557 0.6104 H 1 UNK 0.0233 9 H1 -3.5447 3.3352 1.1231 H 1 UNK 0.0233 10 H2 -4.0439 2.4055 -0.2695 H 1 UNK 0.0233 11 H3 -3.9707 1.4509 2.5764 H 1 UNK 0.0323 12 H4 -6.3481 1.9786 0.8068 H 1 UNK 0.0233 13 H5 -5.8265 2.9839 2.1373 H 1 UNK 0.0233 14 H6 -6.4124 1.3662 2.4420 H 1 UNK 0.0233 15 H7 -4.8895 -0.0739 0.2060 H 1 UNK 0.0640 16 H8 -4.6712 -0.7938 2.9833 H 1 UNK 0.2102 17 H9 -1.5656 -1.5389 -0.0341 H 1 UNK 0.0533 18 H10 -3.1032 -1.2269 -0.8906 H 1 UNK 0.0533 19 H11 -2.4353 -0.5704 1.9148 H 1 UNK 0.0592 @BOND 1 6 7 2 2 1 2 1 3 7 4 1 4 4 2 1 5 4 5 1 6 2 3 1 7 1 8 1 8 1 9 1 9 1 10 1 10 2 11 1 11 3 12 1 12 3 13 1 13 3 14 1 14 4 15 1 15 5 16 1 16 6 17 1 17 6 18 1 18 7 19 1 @MOLECULE FDBF02470 20 19 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.5920 2.3540 0.6990 C.3 1 UNK 0.0138 2 C1 -4.4360 1.4380 1.6130 C.3 1 UNK -0.0098 3 C2 -5.8640 1.9830 1.7610 C.3 1 UNK -0.0595 4 C3 -4.4260 -0.0480 1.1700 C.3 1 UNK 0.0476 5 O -5.1240 -0.8460 2.1270 O.3 1 UNK -0.3947 6 C4 -4.0780 2.4080 -0.6880 C.1 1 UNK -0.1022 7 C5 -4.4710 2.4510 -1.8220 C.1 1 UNK -0.1056 8 C6 -4.9530 2.5000 -3.2020 C.3 1 UNK -0.0026 9 H -3.6100 3.3447 1.1029 H 1 UNK 0.0401 10 H1 -2.6036 1.9451 0.6703 H 1 UNK 0.0401 11 H2 -3.9707 1.4509 2.5764 H 1 UNK 0.0329 12 H3 -6.3481 1.9786 0.8068 H 1 UNK 0.0233 13 H4 -5.8265 2.9839 2.1373 H 1 UNK 0.0233 14 H5 -6.4124 1.3662 2.4420 H 1 UNK 0.0233 15 H6 -3.4145 -0.3887 1.0943 H 1 UNK 0.0560 16 H7 -4.9095 -0.1351 0.2194 H 1 UNK 0.0560 17 H8 -4.6888 -0.7698 2.9905 H 1 UNK 0.2094 18 H9 -5.3046 3.4863 -3.4222 H 1 UNK 0.0362 19 H10 -5.7530 1.8003 -3.3254 H 1 UNK 0.0362 20 H11 -4.1539 2.2493 -3.8680 H 1 UNK 0.0362 @BOND 1 8 7 1 2 7 6 3 3 6 1 1 4 1 2 1 5 4 2 1 6 4 5 1 7 2 3 1 8 1 9 1 9 1 10 1 10 2 11 1 11 3 12 1 12 3 13 1 13 3 14 1 14 4 15 1 15 4 16 1 16 5 17 1 17 8 18 1 18 8 19 1 19 8 20 1 @MOLECULE FDBF02471 38 39 0 0 0 SMALL GASTEIGER @ATOM 1 C -4.4360 1.4380 1.6130 C.3 1 UNK -0.0261 2 C1 -5.8640 1.9830 1.7610 C.3 1 UNK -0.0626 3 C2 -4.4260 -0.0480 1.1700 C.3 1 UNK 0.0731 4 O -5.1240 -0.8460 2.1270 O.3 1 UNK -0.3878 5 C3 -2.5290 -1.1690 -0.0350 C.2 1 UNK -0.0797 6 C4 -3.0350 -0.6130 1.0760 C.2 1 UNK -0.0595 7 C5 -0.3120 -1.0930 -1.2490 C.3 1 UNK -0.0256 8 C6 0.8320 -2.0920 -1.4450 C.3 1 UNK -0.0313 9 C7 0.2270 -3.4700 -1.1690 C.3 1 UNK -0.0229 10 C8 -1.1350 -3.2160 -0.5070 C.3 1 UNK 0.0620 11 C9 -1.1470 -1.7310 -0.1290 C.3 1 UNK 0.0066 12 C10 1.8940 -1.6710 -0.4220 C.3 1 UNK -0.0288 13 C11 1.6760 -0.1920 -0.2810 C.2 1 UNK -0.0760 14 C12 0.3690 0.2260 -0.8950 C.3 1 UNK -0.0283 15 C13 2.5350 0.6470 0.3080 C.2 1 UNK -0.0994 16 O1 -1.2720 -4.0400 0.6410 O.3 1 UNK -0.3912 17 H -3.9178 2.0207 0.8803 H 1 UNK 0.0291 18 H1 -3.9565 1.5022 2.5674 H 1 UNK 0.0291 19 H2 -6.3658 1.9294 0.8175 H 1 UNK 0.0231 20 H3 -5.8251 3.0014 2.0869 H 1 UNK 0.0231 21 H4 -6.3961 1.3980 2.4817 H 1 UNK 0.0231 22 H5 -4.8895 -0.0739 0.2060 H 1 UNK 0.0637 23 H6 -4.6712 -0.7938 2.9833 H 1 UNK 0.2102 24 H7 -3.1288 -1.2112 -0.8737 H 1 UNK 0.0573 25 H8 -2.4353 -0.5704 1.9148 H 1 UNK 0.0594 26 H9 -0.9580 -0.8907 -2.0776 H 1 UNK 0.0313 27 H10 1.2800 -2.1182 -2.4163 H 1 UNK 0.0308 28 H11 0.8604 -4.0281 -0.5116 H 1 UNK 0.0293 29 H12 0.1224 -4.0372 -2.0703 H 1 UNK 0.0293 30 H13 -1.9515 -3.4489 -1.1581 H 1 UNK 0.0599 31 H14 -0.7488 -1.5413 0.8458 H 1 UNK 0.0371 32 H15 2.8788 -1.8798 -0.7847 H 1 UNK 0.0313 33 H16 1.8099 -2.1956 0.5068 H 1 UNK 0.0313 34 H17 -0.2193 0.7818 -0.1951 H 1 UNK 0.0313 35 H18 0.4986 0.8633 -1.7447 H 1 UNK 0.0313 36 H19 2.3149 1.6535 0.3668 H 1 UNK 0.0534 37 H20 3.4179 0.2878 0.7037 H 1 UNK 0.0534 38 H21 -0.5466 -3.8574 1.2585 H 1 UNK 0.2098 @BOND 1 8 7 1 2 8 9 1 3 8 12 1 4 7 14 1 5 7 11 1 6 9 10 1 7 14 13 1 8 10 11 1 9 10 16 1 10 12 13 1 11 13 15 2 12 11 5 1 13 5 6 2 14 6 3 1 15 3 1 1 16 3 4 1 17 1 2 1 18 1 17 1 19 1 18 1 20 2 19 1 21 2 20 1 22 2 21 1 23 3 22 1 24 4 23 1 25 5 24 1 26 6 25 1 27 7 26 1 28 8 27 1 29 9 28 1 30 9 29 1 31 10 30 1 32 11 31 1 33 12 32 1 34 12 33 1 35 14 34 1 36 14 35 1 37 15 36 1 38 15 37 1 39 16 38 1 @MOLECULE FDBF02472 38 39 0 0 0 SMALL GASTEIGER @ATOM 1 C 5.0170 0.9680 0.2690 C.3 1 UNK -0.0618 2 C1 -4.4260 -0.0480 1.1700 C.3 1 UNK 0.0624 3 O -5.1240 -0.8460 2.1270 O.3 1 UNK -0.3910 4 C2 3.8430 0.2230 0.9110 C.3 1 UNK -0.0374 5 C3 -2.5290 -1.1690 -0.0350 C.2 1 UNK -0.0800 6 C4 -3.0350 -0.6130 1.0760 C.2 1 UNK -0.0625 7 C5 -0.3120 -1.0930 -1.2490 C.3 1 UNK -0.0255 8 C6 0.8320 -2.0920 -1.4450 C.3 1 UNK -0.0313 9 C7 0.2270 -3.4700 -1.1690 C.3 1 UNK -0.0229 10 C8 -1.1350 -3.2160 -0.5070 C.3 1 UNK 0.0620 11 C9 -1.1470 -1.7310 -0.1290 C.3 1 UNK 0.0066 12 C10 1.8940 -1.6710 -0.4220 C.3 1 UNK -0.0285 13 C11 1.6760 -0.1920 -0.2810 C.2 1 UNK -0.0729 14 C12 0.3690 0.2260 -0.8950 C.3 1 UNK -0.0280 15 C13 2.5350 0.6470 0.3080 C.2 1 UNK -0.0850 16 O1 -1.2720 -4.0400 0.6410 O.3 1 UNK -0.3912 17 H 5.9328 0.6452 0.7184 H 1 UNK 0.0233 18 H1 4.8970 2.0205 0.4201 H 1 UNK 0.0233 19 H2 5.0414 0.7588 -0.7801 H 1 UNK 0.0233 20 H3 -4.9122 -0.1024 0.2184 H 1 UNK 0.0601 21 H4 -4.4068 0.9806 1.4642 H 1 UNK 0.0601 22 H5 -5.1263 -1.7714 1.8362 H 1 UNK 0.2098 23 H6 3.8281 0.4333 1.9600 H 1 UNK 0.0305 24 H7 3.9717 -0.8250 0.7378 H 1 UNK 0.0305 25 H8 -3.1288 -1.2112 -0.8737 H 1 UNK 0.0573 26 H9 -2.4353 -0.5704 1.9148 H 1 UNK 0.0592 27 H10 -0.9580 -0.8907 -2.0776 H 1 UNK 0.0313 28 H11 1.2800 -2.1182 -2.4163 H 1 UNK 0.0308 29 H12 0.8604 -4.0281 -0.5116 H 1 UNK 0.0293 30 H13 0.1224 -4.0372 -2.0703 H 1 UNK 0.0293 31 H14 -1.9515 -3.4489 -1.1581 H 1 UNK 0.0599 32 H15 -0.7488 -1.5413 0.8458 H 1 UNK 0.0371 33 H16 2.8788 -1.8798 -0.7847 H 1 UNK 0.0313 34 H17 1.8099 -2.1956 0.5068 H 1 UNK 0.0313 35 H18 -0.2193 0.7818 -0.1951 H 1 UNK 0.0313 36 H19 0.4986 0.8633 -1.7447 H 1 UNK 0.0313 37 H20 2.2834 1.6470 0.3506 H 1 UNK 0.0572 38 H21 -0.5466 -3.8574 1.2585 H 1 UNK 0.2098 @BOND 1 8 7 1 2 8 9 1 3 8 12 1 4 7 14 1 5 7 11 1 6 9 10 1 7 14 13 1 8 10 11 1 9 10 16 1 10 12 13 1 11 13 15 2 12 11 5 1 13 5 6 2 14 1 4 1 15 15 4 1 16 6 2 1 17 2 3 1 18 1 17 1 19 1 18 1 20 1 19 1 21 2 20 1 22 2 21 1 23 3 22 1 24 4 23 1 25 4 24 1 26 5 25 1 27 6 26 1 28 7 27 1 29 8 28 1 30 9 29 1 31 9 30 1 32 10 31 1 33 11 32 1 34 12 33 1 35 12 34 1 36 14 35 1 37 14 36 1 38 15 37 1 39 16 38 1 @MOLECULE FDBF02473 41 42 0 0 0 SMALL GASTEIGER @ATOM 1 C -4.4360 1.4380 1.6130 C.3 1 UNK -0.0261 2 C1 -5.8640 1.9830 1.7610 C.3 1 UNK -0.0626 3 C2 -4.4260 -0.0480 1.1700 C.3 1 UNK 0.0731 4 O -5.1240 -0.8460 2.1270 O.3 1 UNK -0.3878 5 C3 3.8430 0.2230 0.9110 C.3 1 UNK -0.0466 6 C4 -2.5290 -1.1690 -0.0350 C.2 1 UNK -0.0797 7 C5 -3.0350 -0.6130 1.0760 C.2 1 UNK -0.0595 8 C6 -0.3120 -1.0930 -1.2490 C.3 1 UNK -0.0255 9 C7 0.8320 -2.0920 -1.4450 C.3 1 UNK -0.0313 10 C8 0.2270 -3.4700 -1.1690 C.3 1 UNK -0.0229 11 C9 -1.1350 -3.2160 -0.5070 C.3 1 UNK 0.0620 12 C10 -1.1470 -1.7310 -0.1290 C.3 1 UNK 0.0066 13 C11 1.8940 -1.6710 -0.4220 C.3 1 UNK -0.0285 14 C12 1.6760 -0.1920 -0.2810 C.2 1 UNK -0.0731 15 C13 0.3690 0.2260 -0.8950 C.3 1 UNK -0.0280 16 C14 2.5350 0.6470 0.3080 C.2 1 UNK -0.0878 17 O1 -1.2720 -4.0400 0.6410 O.3 1 UNK -0.3912 18 H -3.9178 2.0207 0.8803 H 1 UNK 0.0291 19 H1 -3.9565 1.5022 2.5674 H 1 UNK 0.0291 20 H2 -6.3658 1.9294 0.8175 H 1 UNK 0.0231 21 H3 -5.8251 3.0014 2.0869 H 1 UNK 0.0231 22 H4 -6.3961 1.3980 2.4817 H 1 UNK 0.0231 23 H5 -4.8895 -0.0739 0.2060 H 1 UNK 0.0637 24 H6 -4.6712 -0.7938 2.9833 H 1 UNK 0.2102 25 H7 4.3424 1.0779 1.3168 H 1 UNK 0.0272 26 H8 4.4560 -0.2230 0.1559 H 1 UNK 0.0272 27 H9 3.6628 -0.4880 1.6900 H 1 UNK 0.0272 28 H10 -3.1288 -1.2112 -0.8737 H 1 UNK 0.0573 29 H11 -2.4353 -0.5704 1.9148 H 1 UNK 0.0594 30 H12 -0.9580 -0.8907 -2.0776 H 1 UNK 0.0313 31 H13 1.2800 -2.1182 -2.4163 H 1 UNK 0.0308 32 H14 0.8604 -4.0281 -0.5116 H 1 UNK 0.0293 33 H15 0.1224 -4.0372 -2.0703 H 1 UNK 0.0293 34 H16 -1.9515 -3.4489 -1.1581 H 1 UNK 0.0599 35 H17 -0.7488 -1.5413 0.8458 H 1 UNK 0.0371 36 H18 2.8788 -1.8798 -0.7847 H 1 UNK 0.0313 37 H19 1.8099 -2.1956 0.5068 H 1 UNK 0.0313 38 H20 -0.2193 0.7818 -0.1951 H 1 UNK 0.0313 39 H21 0.4986 0.8633 -1.7447 H 1 UNK 0.0313 40 H22 2.2834 1.6470 0.3506 H 1 UNK 0.0569 41 H23 -0.5466 -3.8574 1.2585 H 1 UNK 0.2098 @BOND 1 9 8 1 2 9 10 1 3 9 13 1 4 8 15 1 5 8 12 1 6 10 11 1 7 15 14 1 8 11 12 1 9 11 17 1 10 13 14 1 11 14 16 2 12 12 6 1 13 6 7 2 14 16 5 1 15 7 3 1 16 3 1 1 17 3 4 1 18 1 2 1 19 1 18 1 20 1 19 1 21 2 20 1 22 2 21 1 23 2 22 1 24 3 23 1 25 4 24 1 26 5 25 1 27 5 26 1 28 5 27 1 29 6 28 1 30 7 29 1 31 8 30 1 32 9 31 1 33 10 32 1 34 10 33 1 35 11 34 1 36 12 35 1 37 13 36 1 38 13 37 1 39 15 38 1 40 15 39 1 41 16 40 1 42 17 41 1 @MOLECULE FDBF02474 41 42 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.5920 2.3540 0.6990 C.3 1 UNK -0.0600 2 C1 -4.4360 1.4380 1.6130 C.3 1 UNK -0.0170 3 C2 -5.8640 1.9830 1.7610 C.3 1 UNK -0.0600 4 C3 -4.4260 -0.0480 1.1700 C.3 1 UNK 0.0757 5 O -5.1240 -0.8460 2.1270 O.3 1 UNK -0.3875 6 C4 -2.5290 -1.1690 -0.0350 C.2 1 UNK -0.0797 7 C5 -3.0350 -0.6130 1.0760 C.2 1 UNK -0.0592 8 C6 -0.3120 -1.0930 -1.2490 C.3 1 UNK -0.0256 9 C7 0.8320 -2.0920 -1.4450 C.3 1 UNK -0.0313 10 C8 0.2270 -3.4700 -1.1690 C.3 1 UNK -0.0229 11 C9 -1.1350 -3.2160 -0.5070 C.3 1 UNK 0.0620 12 C10 -1.1470 -1.7310 -0.1290 C.3 1 UNK 0.0066 13 C11 1.8940 -1.6710 -0.4220 C.3 1 UNK -0.0288 14 C12 1.6760 -0.1920 -0.2810 C.2 1 UNK -0.0760 15 C13 0.3690 0.2260 -0.8950 C.3 1 UNK -0.0283 16 C14 2.5350 0.6470 0.3080 C.2 1 UNK -0.0994 17 O1 -1.2720 -4.0400 0.6410 O.3 1 UNK -0.3912 18 H -2.6029 1.9557 0.6104 H 1 UNK 0.0233 19 H1 -3.5447 3.3352 1.1231 H 1 UNK 0.0233 20 H2 -4.0439 2.4055 -0.2695 H 1 UNK 0.0233 21 H3 -3.9707 1.4509 2.5764 H 1 UNK 0.0323 22 H4 -6.3481 1.9786 0.8068 H 1 UNK 0.0233 23 H5 -5.8265 2.9839 2.1373 H 1 UNK 0.0233 24 H6 -6.4124 1.3662 2.4420 H 1 UNK 0.0233 25 H7 -4.8895 -0.0739 0.2060 H 1 UNK 0.0640 26 H8 -4.6712 -0.7938 2.9833 H 1 UNK 0.2102 27 H9 -3.1288 -1.2112 -0.8737 H 1 UNK 0.0573 28 H10 -2.4353 -0.5704 1.9148 H 1 UNK 0.0595 29 H11 -0.9580 -0.8907 -2.0776 H 1 UNK 0.0313 30 H12 1.2800 -2.1182 -2.4163 H 1 UNK 0.0308 31 H13 0.8604 -4.0281 -0.5116 H 1 UNK 0.0293 32 H14 0.1224 -4.0372 -2.0703 H 1 UNK 0.0293 33 H15 -1.9515 -3.4489 -1.1581 H 1 UNK 0.0599 34 H16 -0.7488 -1.5413 0.8458 H 1 UNK 0.0371 35 H17 2.8788 -1.8798 -0.7847 H 1 UNK 0.0313 36 H18 1.8099 -2.1956 0.5068 H 1 UNK 0.0313 37 H19 -0.2193 0.7818 -0.1951 H 1 UNK 0.0313 38 H20 0.4986 0.8633 -1.7447 H 1 UNK 0.0313 39 H21 2.3149 1.6535 0.3668 H 1 UNK 0.0534 40 H22 3.4179 0.2878 0.7037 H 1 UNK 0.0534 41 H23 -0.5466 -3.8574 1.2585 H 1 UNK 0.2098 @BOND 1 9 8 1 2 9 10 1 3 9 13 1 4 8 15 1 5 8 12 1 6 10 11 1 7 15 14 1 8 11 12 1 9 11 17 1 10 13 14 1 11 14 16 2 12 12 6 1 13 6 7 2 14 1 2 1 15 7 4 1 16 4 2 1 17 4 5 1 18 2 3 1 19 1 18 1 20 1 19 1 21 1 20 1 22 2 21 1 23 3 22 1 24 3 23 1 25 3 24 1 26 4 25 1 27 5 26 1 28 6 27 1 29 7 28 1 30 8 29 1 31 9 30 1 32 10 31 1 33 10 32 1 34 11 33 1 35 12 34 1 36 13 35 1 37 13 36 1 38 15 37 1 39 15 38 1 40 16 39 1 41 16 40 1 42 17 41 1 @MOLECULE FDBF02475 44 45 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.5920 2.3540 0.6990 C.3 1 UNK -0.0600 2 C1 -4.4360 1.4380 1.6130 C.3 1 UNK -0.0170 3 C2 -5.8640 1.9830 1.7610 C.3 1 UNK -0.0600 4 C3 -4.4260 -0.0480 1.1700 C.3 1 UNK 0.0757 5 O -5.1240 -0.8460 2.1270 O.3 1 UNK -0.3875 6 C4 3.8430 0.2230 0.9110 C.3 1 UNK -0.0466 7 C5 -2.5290 -1.1690 -0.0350 C.2 1 UNK -0.0797 8 C6 -3.0350 -0.6130 1.0760 C.2 1 UNK -0.0592 9 C7 -0.3120 -1.0930 -1.2490 C.3 1 UNK -0.0255 10 C8 0.8320 -2.0920 -1.4450 C.3 1 UNK -0.0313 11 C9 0.2270 -3.4700 -1.1690 C.3 1 UNK -0.0229 12 C10 -1.1350 -3.2160 -0.5070 C.3 1 UNK 0.0620 13 C11 -1.1470 -1.7310 -0.1290 C.3 1 UNK 0.0066 14 C12 1.8940 -1.6710 -0.4220 C.3 1 UNK -0.0285 15 C13 1.6760 -0.1920 -0.2810 C.2 1 UNK -0.0731 16 C14 0.3690 0.2260 -0.8950 C.3 1 UNK -0.0280 17 C15 2.5350 0.6470 0.3080 C.2 1 UNK -0.0878 18 O1 -1.2720 -4.0400 0.6410 O.3 1 UNK -0.3912 19 H -2.6029 1.9557 0.6104 H 1 UNK 0.0233 20 H1 -3.5447 3.3352 1.1231 H 1 UNK 0.0233 21 H2 -4.0439 2.4055 -0.2695 H 1 UNK 0.0233 22 H3 -3.9707 1.4509 2.5764 H 1 UNK 0.0323 23 H4 -6.3481 1.9786 0.8068 H 1 UNK 0.0233 24 H5 -5.8265 2.9839 2.1373 H 1 UNK 0.0233 25 H6 -6.4124 1.3662 2.4420 H 1 UNK 0.0233 26 H7 -4.8895 -0.0739 0.2060 H 1 UNK 0.0640 27 H8 -4.6712 -0.7938 2.9833 H 1 UNK 0.2102 28 H9 4.3424 1.0779 1.3168 H 1 UNK 0.0272 29 H10 4.4560 -0.2230 0.1559 H 1 UNK 0.0272 30 H11 3.6628 -0.4880 1.6900 H 1 UNK 0.0272 31 H12 -3.1288 -1.2112 -0.8737 H 1 UNK 0.0573 32 H13 -2.4353 -0.5704 1.9148 H 1 UNK 0.0595 33 H14 -0.9580 -0.8907 -2.0776 H 1 UNK 0.0313 34 H15 1.2800 -2.1182 -2.4163 H 1 UNK 0.0308 35 H16 0.8604 -4.0281 -0.5116 H 1 UNK 0.0293 36 H17 0.1224 -4.0372 -2.0703 H 1 UNK 0.0293 37 H18 -1.9515 -3.4489 -1.1581 H 1 UNK 0.0599 38 H19 -0.7488 -1.5413 0.8458 H 1 UNK 0.0371 39 H20 2.8788 -1.8798 -0.7847 H 1 UNK 0.0313 40 H21 1.8099 -2.1956 0.5068 H 1 UNK 0.0313 41 H22 -0.2193 0.7818 -0.1951 H 1 UNK 0.0313 42 H23 0.4986 0.8633 -1.7447 H 1 UNK 0.0313 43 H24 2.2834 1.6470 0.3506 H 1 UNK 0.0569 44 H25 -0.5466 -3.8574 1.2585 H 1 UNK 0.2098 @BOND 1 10 9 1 2 10 11 1 3 10 14 1 4 9 16 1 5 9 13 1 6 11 12 1 7 16 15 1 8 12 13 1 9 12 18 1 10 14 15 1 11 15 17 2 12 13 7 1 13 7 8 2 14 17 6 1 15 1 2 1 16 8 4 1 17 4 2 1 18 4 5 1 19 2 3 1 20 1 19 1 21 1 20 1 22 1 21 1 23 2 22 1 24 3 23 1 25 3 24 1 26 3 25 1 27 4 26 1 28 5 27 1 29 6 28 1 30 6 29 1 31 6 30 1 32 7 31 1 33 8 32 1 34 9 33 1 35 10 34 1 36 11 35 1 37 11 36 1 38 12 37 1 39 13 38 1 40 14 39 1 41 14 40 1 42 16 41 1 43 16 42 1 44 17 43 1 45 18 44 1 @MOLECULE FDBF02476 24 25 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.3120 -1.0930 -1.2490 C.3 1 UNK -0.0318 2 C1 0.8320 -2.0920 -1.4450 C.3 1 UNK -0.0318 3 C2 0.2270 -3.4700 -1.1690 C.3 1 UNK -0.0235 4 C3 -1.1350 -3.2160 -0.5070 C.3 1 UNK 0.0558 5 C4 -1.1470 -1.7310 -0.1290 C.3 1 UNK -0.0235 6 C5 1.8940 -1.6710 -0.4220 C.3 1 UNK -0.0288 7 C6 1.6760 -0.1920 -0.2810 C.2 1 UNK -0.0761 8 C7 0.3690 0.2260 -0.8950 C.3 1 UNK -0.0288 9 C8 2.5350 0.6470 0.3080 C.2 1 UNK -0.0994 10 O -1.2720 -4.0400 0.6410 O.3 1 UNK -0.3918 11 H -0.9580 -0.8907 -2.0776 H 1 UNK 0.0307 12 H1 1.2800 -2.1182 -2.4163 H 1 UNK 0.0307 13 H2 0.8604 -4.0281 -0.5116 H 1 UNK 0.0293 14 H3 0.1224 -4.0372 -2.0703 H 1 UNK 0.0293 15 H4 -1.9515 -3.4489 -1.1581 H 1 UNK 0.0593 16 H5 -2.1439 -1.3425 -0.1214 H 1 UNK 0.0293 17 H6 -0.7625 -1.5383 0.8508 H 1 UNK 0.0293 18 H7 2.8788 -1.8798 -0.7847 H 1 UNK 0.0313 19 H8 1.8099 -2.1956 0.5068 H 1 UNK 0.0313 20 H9 -0.2193 0.7818 -0.1951 H 1 UNK 0.0313 21 H10 0.4986 0.8633 -1.7447 H 1 UNK 0.0313 22 H11 3.4154 0.2870 0.7085 H 1 UNK 0.0534 23 H12 2.3175 1.6544 0.3620 H 1 UNK 0.0534 24 H13 -0.5466 -3.8574 1.2585 H 1 UNK 0.2098 @BOND 1 1 2 1 2 1 5 1 3 1 8 1 4 2 3 1 5 2 6 1 6 3 4 1 7 4 10 1 8 4 5 1 9 6 7 1 10 7 8 1 11 7 9 2 12 1 11 1 13 2 12 1 14 3 13 1 15 3 14 1 16 4 15 1 17 5 16 1 18 5 17 1 19 6 18 1 20 6 19 1 21 8 20 1 22 8 21 1 23 9 22 1 24 9 23 1 25 10 24 1 @MOLECULE FDBF02477 21 21 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.5170 -0.3420 0.8530 C.3 1 UNK -0.0415 2 N -3.7230 -0.4990 -0.0590 N.4 1 UNK 0.2390 3 C1 -5.0110 -0.6510 0.7760 C.3 1 UNK -0.0304 4 C2 -5.9990 0.3040 0.1370 C.3 1 UNK -0.0077 5 C3 -5.1250 1.4600 -0.2960 C.3 1 UNK -0.0077 6 C4 -3.9250 0.7690 -0.9130 C.3 1 UNK -0.0304 7 C5 -3.5200 -1.7120 -0.9540 C.3 1 UNK -0.0415 8 H -1.6325 -0.2378 0.2599 H 1 UNK 0.0778 9 H1 -2.4276 -1.2059 1.4780 H 1 UNK 0.0778 10 H2 -2.6420 0.5282 1.4630 H 1 UNK 0.0778 11 H3 -4.8330 -0.3827 1.7964 H 1 UNK 0.0815 12 H4 -5.3705 -1.6587 0.7856 H 1 UNK 0.0815 13 H5 -6.4823 -0.1485 -0.7036 H 1 UNK 0.0319 14 H6 -6.7887 0.5970 0.7969 H 1 UNK 0.0319 15 H7 -5.6271 2.0733 -1.0148 H 1 UNK 0.0319 16 H8 -4.8657 2.1165 0.5082 H 1 UNK 0.0319 17 H9 -3.0609 1.3983 -0.8648 H 1 UNK 0.0815 18 H10 -4.0761 0.5411 -1.9475 H 1 UNK 0.0815 19 H11 -4.3671 -1.8260 -1.5977 H 1 UNK 0.0778 20 H12 -3.4116 -2.5877 -0.3487 H 1 UNK 0.0778 21 H13 -2.6386 -1.5756 -1.5451 H 1 UNK 0.0778 @BOND 1 7 2 1 2 6 5 1 3 6 2 1 4 5 4 1 5 2 3 1 6 2 1 1 7 4 3 1 8 1 8 1 9 1 9 1 10 1 10 1 11 3 11 1 12 3 12 1 13 4 13 1 14 4 14 1 15 5 15 1 16 5 16 1 17 6 17 1 18 6 18 1 19 7 19 1 20 7 20 1 21 7 21 1 @MOLECULE FDBF02478 24 24 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.2680 -0.1620 0.0020 C.3 1 UNK -0.0244 2 C1 -2.5170 -0.3420 0.8530 C.3 1 UNK -0.0332 3 N -3.7230 -0.4990 -0.0590 N.4 1 UNK 0.2410 4 C2 -5.0110 -0.6510 0.7760 C.3 1 UNK -0.0302 5 C3 -5.9990 0.3040 0.1370 C.3 1 UNK -0.0077 6 C4 -5.1250 1.4600 -0.2960 C.3 1 UNK -0.0077 7 C5 -3.9250 0.7690 -0.9130 C.3 1 UNK -0.0302 8 C6 -3.5200 -1.7120 -0.9540 C.3 1 UNK -0.0413 9 H -0.4154 -0.0509 0.6389 H 1 UNK 0.0281 10 H1 -1.3743 0.7112 -0.6072 H 1 UNK 0.0281 11 H2 -1.1363 -1.0197 -0.6240 H 1 UNK 0.0281 12 H3 -2.4125 -1.2154 1.4622 H 1 UNK 0.0812 13 H4 -2.6503 0.5131 1.4823 H 1 UNK 0.0812 14 H5 -4.8330 -0.3827 1.7964 H 1 UNK 0.0815 15 H6 -5.3705 -1.6587 0.7856 H 1 UNK 0.0815 16 H7 -6.4823 -0.1485 -0.7036 H 1 UNK 0.0319 17 H8 -6.7887 0.5970 0.7969 H 1 UNK 0.0319 18 H9 -5.6271 2.0733 -1.0148 H 1 UNK 0.0319 19 H10 -4.8657 2.1165 0.5082 H 1 UNK 0.0319 20 H11 -3.0609 1.3983 -0.8648 H 1 UNK 0.0815 21 H12 -4.0761 0.5411 -1.9475 H 1 UNK 0.0815 22 H13 -4.3671 -1.8260 -1.5977 H 1 UNK 0.0778 23 H14 -3.4116 -2.5877 -0.3487 H 1 UNK 0.0778 24 H15 -2.6386 -1.5756 -1.5451 H 1 UNK 0.0778 @BOND 1 8 3 1 2 7 6 1 3 7 3 1 4 6 5 1 5 3 4 1 6 3 2 1 7 1 2 1 8 5 4 1 9 1 9 1 10 1 10 1 11 1 11 1 12 2 12 1 13 2 13 1 14 4 14 1 15 4 15 1 16 5 16 1 17 5 17 1 18 6 18 1 19 6 19 1 20 7 20 1 21 7 21 1 22 8 22 1 23 8 23 1 24 8 24 1 @MOLECULE FDBF02479 27 27 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.0190 -0.0460 0.8780 C.3 1 UNK -0.0605 2 C1 1.2360 0.1720 0.0280 C.3 1 UNK -0.0153 3 C2 2.5140 0.2840 0.8500 C.3 1 UNK -0.0306 4 N 3.7190 0.4890 -0.0550 N.4 1 UNK 0.2412 5 C3 3.9610 -0.7610 -0.9270 C.3 1 UNK -0.0302 6 C4 5.1780 -1.4260 -0.3150 C.3 1 UNK -0.0077 7 C5 6.0160 -0.2520 0.1390 C.3 1 UNK -0.0077 8 C6 4.9990 0.6650 0.7880 C.3 1 UNK -0.0302 9 C7 3.4850 1.7080 -0.9330 C.3 1 UNK -0.0413 10 H -0.8747 -0.1152 0.2394 H 1 UNK 0.0232 11 H1 -0.1416 0.7771 1.5506 H 1 UNK 0.0232 12 H2 0.0824 -0.9521 1.4379 H 1 UNK 0.0232 13 H3 1.3372 -0.6538 -0.6448 H 1 UNK 0.0314 14 H4 1.1102 1.1015 -0.4870 H 1 UNK 0.0314 15 H5 2.4305 1.1160 1.5175 H 1 UNK 0.0815 16 H6 2.6486 -0.6227 1.4020 H 1 UNK 0.0815 17 H7 3.1153 -1.4155 -0.8915 H 1 UNK 0.0815 18 H8 4.1095 -0.5138 -1.9574 H 1 UNK 0.0815 19 H9 5.7006 -2.0136 -1.0406 H 1 UNK 0.0319 20 H10 4.9347 -2.1017 0.4782 H 1 UNK 0.0319 21 H11 6.4893 0.2267 -0.6927 H 1 UNK 0.0319 22 H12 6.8109 -0.5323 0.7982 H 1 UNK 0.0319 23 H13 4.8247 0.3765 1.8035 H 1 UNK 0.0815 24 H14 5.3298 1.6823 0.8144 H 1 UNK 0.0815 25 H15 4.3310 1.8555 -1.5713 H 1 UNK 0.0778 26 H16 3.3491 2.5714 -0.3157 H 1 UNK 0.0778 27 H17 2.6102 1.5550 -1.5298 H 1 UNK 0.0778 @BOND 1 9 4 1 2 5 6 1 3 5 4 1 4 6 7 1 5 4 8 1 6 4 3 1 7 2 3 1 8 2 1 1 9 7 8 1 10 1 10 1 11 1 11 1 12 1 12 1 13 2 13 1 14 2 14 1 15 3 15 1 16 3 16 1 17 5 17 1 18 5 18 1 19 6 19 1 20 6 20 1 21 7 21 1 22 7 22 1 23 8 23 1 24 8 24 1 25 9 25 1 26 9 26 1 27 9 27 1 @MOLECULE FDBF02480 30 30 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.0190 -0.0460 0.8780 C.3 1 UNK -0.0511 2 C1 -1.2680 -0.1620 0.0020 C.3 1 UNK -0.0651 3 C2 1.2360 0.1720 0.0280 C.3 1 UNK -0.0127 4 C3 2.5140 0.2840 0.8500 C.3 1 UNK -0.0304 5 N 3.7190 0.4890 -0.0550 N.4 1 UNK 0.2412 6 C4 3.9610 -0.7610 -0.9270 C.3 1 UNK -0.0302 7 C5 5.1780 -1.4260 -0.3150 C.3 1 UNK -0.0077 8 C6 6.0160 -0.2520 0.1390 C.3 1 UNK -0.0077 9 C7 4.9990 0.6650 0.7880 C.3 1 UNK -0.0302 10 C8 3.4850 1.7080 -0.9330 C.3 1 UNK -0.0413 11 H 0.0951 -0.9468 1.4440 H 1 UNK 0.0264 12 H1 -0.1382 0.7957 1.5278 H 1 UNK 0.0264 13 H2 -1.1660 -1.0000 -0.6554 H 1 UNK 0.0230 14 H3 -1.3834 0.7318 -0.5748 H 1 UNK 0.0230 15 H4 -2.1281 -0.2989 0.6236 H 1 UNK 0.0230 16 H5 1.3372 -0.6538 -0.6448 H 1 UNK 0.0317 17 H6 1.1102 1.1015 -0.4870 H 1 UNK 0.0317 18 H7 2.4305 1.1160 1.5175 H 1 UNK 0.0815 19 H8 2.6486 -0.6227 1.4020 H 1 UNK 0.0815 20 H9 3.1153 -1.4155 -0.8915 H 1 UNK 0.0815 21 H10 4.1095 -0.5138 -1.9574 H 1 UNK 0.0815 22 H11 5.7006 -2.0136 -1.0406 H 1 UNK 0.0319 23 H12 4.9347 -2.1017 0.4782 H 1 UNK 0.0319 24 H13 6.4893 0.2267 -0.6927 H 1 UNK 0.0319 25 H14 6.8109 -0.5323 0.7982 H 1 UNK 0.0319 26 H15 4.8247 0.3765 1.8035 H 1 UNK 0.0815 27 H16 5.3298 1.6823 0.8144 H 1 UNK 0.0815 28 H17 4.3310 1.8555 -1.5713 H 1 UNK 0.0778 29 H18 3.3491 2.5714 -0.3157 H 1 UNK 0.0778 30 H19 2.6102 1.5550 -1.5298 H 1 UNK 0.0778 @BOND 1 10 5 1 2 6 7 1 3 6 5 1 4 7 8 1 5 5 9 1 6 5 4 1 7 2 1 1 8 3 4 1 9 3 1 1 10 8 9 1 11 1 11 1 12 1 12 1 13 2 13 1 14 2 14 1 15 2 15 1 16 3 16 1 17 3 17 1 18 4 18 1 19 4 19 1 20 6 20 1 21 6 21 1 22 7 22 1 23 7 23 1 24 8 24 1 25 8 25 1 26 9 26 1 27 9 27 1 28 10 28 1 29 10 29 1 30 10 30 1 @MOLECULE FDBF02482 25 26 0 0 0 SMALL GASTEIGER @ATOM 1 N 2.7530 0.8680 0.2170 N.4 1 UNK -0.3441 2 C 1.4450 0.5190 0.3290 C.3 1 UNK 0.0060 3 C1 1.3120 -0.8180 0.1150 C.3 1 UNK -0.0364 4 C2 2.6140 -1.3290 -0.1450 C.3 1 UNK -0.0001 5 C3 3.5000 -0.2520 -0.0760 C.3 1 UNK 0.0493 6 C4 4.8770 -0.3910 -0.2810 C.3 1 UNK -0.0376 7 C5 5.3620 -1.6710 -0.5670 C.3 1 UNK -0.0598 8 C6 4.5020 -2.7640 -0.6430 C.3 1 UNK -0.0611 9 C7 3.1260 -2.6100 -0.4350 C.3 1 UNK -0.0526 10 C8 3.3130 2.1970 0.3730 C.3 1 UNK 0.0289 11 C9 3.9560 2.7040 -0.9190 C.3 1 UNK -0.0445 12 C10 4.2820 2.2750 1.5540 C.3 1 UNK -0.0445 13 H 0.6716 1.1678 0.5433 H 1 UNK 0.0809 14 H1 0.4334 -1.3588 0.1371 H 1 UNK 0.0639 15 H2 5.5113 0.4210 -0.2233 H 1 UNK 0.0638 16 H3 6.3727 -1.8079 -0.7242 H 1 UNK 0.0618 17 H4 4.8838 -3.6990 -0.8553 H 1 UNK 0.0618 18 H5 2.4945 -3.4241 -0.4933 H 1 UNK 0.0624 19 H6 2.4951 2.8507 0.5936 H 1 UNK 0.0522 20 H7 4.7825 2.0752 -1.1767 H 1 UNK 0.0249 21 H8 4.3016 3.7065 -0.7759 H 1 UNK 0.0249 22 H9 3.2337 2.6850 -1.7082 H 1 UNK 0.0249 23 H10 5.1182 1.6326 1.3723 H 1 UNK 0.0249 24 H11 3.7813 1.9647 2.4473 H 1 UNK 0.0249 25 H12 4.6243 3.2823 1.6685 H 1 UNK 0.0249 @BOND 1 11 10 1 2 8 7 1 3 8 9 1 4 7 6 1 5 9 4 1 6 6 5 1 7 4 5 1 8 4 3 1 9 5 1 1 10 3 2 1 11 1 2 1 12 1 10 1 13 10 12 1 14 2 13 1 15 3 14 1 16 6 15 1 17 7 16 1 18 8 17 1 19 9 18 1 20 10 19 1 21 11 20 1 22 11 21 1 23 11 22 1 24 12 23 1 25 12 24 1 26 12 25 1 @MOLECULE FDBF02483 29 30 0 0 0 SMALL GASTEIGER @ATOM 1 N 2.7530 0.8680 0.2170 N.4 1 UNK -0.3377 2 C 1.4450 0.5190 0.3290 C.3 1 UNK 0.0425 3 C1 1.3120 -0.8180 0.1150 C.3 1 UNK -0.0291 4 C2 2.6140 -1.3290 -0.1450 C.3 1 UNK 0.0004 5 C3 3.5000 -0.2520 -0.0760 C.3 1 UNK 0.0497 6 C4 4.8770 -0.3910 -0.2810 C.3 1 UNK -0.0376 7 C5 5.3620 -1.6710 -0.5670 C.3 1 UNK -0.0598 8 C6 4.5020 -2.7640 -0.6430 C.3 1 UNK -0.0611 9 C7 3.1260 -2.6100 -0.4350 C.3 1 UNK -0.0526 10 C8 0.4960 1.5470 0.6330 C.2 1 UNK -0.0452 11 C9 -0.1780 2.2440 -0.2960 C.2 1 UNK -0.0967 12 C10 3.3130 2.1970 0.3730 C.3 1 UNK 0.0294 13 C11 3.9560 2.7040 -0.9190 C.3 1 UNK -0.0445 14 C12 4.2820 2.2750 1.5540 C.3 1 UNK -0.0445 15 H 0.4334 -1.3588 0.1371 H 1 UNK 0.0645 16 H1 5.5113 0.4210 -0.2233 H 1 UNK 0.0638 17 H2 6.3727 -1.8079 -0.7242 H 1 UNK 0.0618 18 H3 4.8838 -3.6990 -0.8553 H 1 UNK 0.0618 19 H4 2.4945 -3.4241 -0.4933 H 1 UNK 0.0624 20 H5 0.3193 1.7655 1.6260 H 1 UNK 0.0632 21 H6 -0.0249 2.0506 -1.2981 H 1 UNK 0.0535 22 H7 -0.8491 2.9731 -0.0079 H 1 UNK 0.0535 23 H8 2.4951 2.8507 0.5936 H 1 UNK 0.0522 24 H9 4.7825 2.0752 -1.1767 H 1 UNK 0.0249 25 H10 4.3016 3.7065 -0.7759 H 1 UNK 0.0249 26 H11 3.2337 2.6850 -1.7082 H 1 UNK 0.0249 27 H12 5.1182 1.6326 1.3723 H 1 UNK 0.0249 28 H13 3.7813 1.9647 2.4473 H 1 UNK 0.0249 29 H14 4.6243 3.2823 1.6685 H 1 UNK 0.0249 @BOND 1 13 12 1 2 8 7 1 3 8 9 1 4 7 6 1 5 9 4 1 6 11 10 2 7 6 5 1 8 4 5 1 9 4 3 1 10 5 1 1 11 3 2 1 12 1 2 1 13 1 12 1 14 2 10 1 15 12 14 1 16 3 15 1 17 6 16 1 18 7 17 1 19 8 18 1 20 9 19 1 21 10 20 1 22 11 21 1 23 11 22 1 24 12 23 1 25 13 24 1 26 13 25 1 27 13 26 1 28 14 27 1 29 14 28 1 30 14 29 1 @MOLECULE FDBF02484 24 25 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.1860 3.3090 0.0460 C.3 1 UNK 0.0627 2 O -0.6930 4.5410 -0.4750 O.3 1 UNK -0.3910 3 N 2.7530 0.8680 0.2170 N.4 1 UNK -0.3546 4 C1 1.4450 0.5190 0.3290 C.3 1 UNK 0.0400 5 C2 1.3120 -0.8180 0.1150 C.3 1 UNK -0.0293 6 C3 2.6140 -1.3290 -0.1450 C.3 1 UNK 0.0002 7 C4 3.5000 -0.2520 -0.0760 C.3 1 UNK 0.0469 8 C5 4.8770 -0.3910 -0.2810 C.3 1 UNK -0.0378 9 C6 5.3620 -1.6710 -0.5670 C.3 1 UNK -0.0598 10 C7 4.5020 -2.7640 -0.6430 C.3 1 UNK -0.0611 11 C8 3.1260 -2.6100 -0.4350 C.3 1 UNK -0.0526 12 C9 0.4960 1.5470 0.6330 C.2 1 UNK -0.0401 13 C10 -0.1780 2.2440 -0.2960 C.2 1 UNK -0.0570 14 H -2.1309 3.0753 -0.3984 H 1 UNK 0.0601 15 H1 -1.3249 3.3736 1.1050 H 1 UNK 0.0601 16 H2 -0.5741 4.4618 -1.4344 H 1 UNK 0.2098 17 H3 3.1110 1.7784 0.3278 H 1 UNK 0.1659 18 H4 0.4334 -1.3588 0.1371 H 1 UNK 0.0645 19 H5 5.5113 0.4210 -0.2233 H 1 UNK 0.0638 20 H6 6.3727 -1.8079 -0.7242 H 1 UNK 0.0618 21 H7 4.8838 -3.6990 -0.8553 H 1 UNK 0.0618 22 H8 2.4945 -3.4241 -0.4933 H 1 UNK 0.0624 23 H9 0.3193 1.7655 1.6260 H 1 UNK 0.0636 24 H10 0.0034 2.0401 -1.2913 H 1 UNK 0.0595 @BOND 1 10 9 1 2 10 11 1 3 9 8 1 4 2 1 1 5 11 6 1 6 13 1 1 7 13 12 2 8 8 7 1 9 6 7 1 10 6 5 1 11 7 3 1 12 5 4 1 13 3 4 1 14 4 12 1 15 1 14 1 16 1 15 1 17 2 16 1 18 3 17 1 19 5 18 1 20 8 19 1 21 9 20 1 22 10 21 1 23 11 22 1 24 12 23 1 25 13 24 1 @MOLECULE FDBF02485 33 34 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.1860 3.3090 0.0460 C.3 1 UNK 0.0627 2 O -0.6930 4.5410 -0.4750 O.3 1 UNK -0.3910 3 N 2.7530 0.8680 0.2170 N.4 1 UNK -0.3377 4 C1 1.4450 0.5190 0.3290 C.3 1 UNK 0.0428 5 C2 1.3120 -0.8180 0.1150 C.3 1 UNK -0.0291 6 C3 2.6140 -1.3290 -0.1450 C.3 1 UNK 0.0004 7 C4 3.5000 -0.2520 -0.0760 C.3 1 UNK 0.0497 8 C5 4.8770 -0.3910 -0.2810 C.3 1 UNK -0.0376 9 C6 5.3620 -1.6710 -0.5670 C.3 1 UNK -0.0598 10 C7 4.5020 -2.7640 -0.6430 C.3 1 UNK -0.0611 11 C8 3.1260 -2.6100 -0.4350 C.3 1 UNK -0.0526 12 C9 0.4960 1.5470 0.6330 C.2 1 UNK -0.0399 13 C10 -0.1780 2.2440 -0.2960 C.2 1 UNK -0.0570 14 C11 3.3130 2.1970 0.3730 C.3 1 UNK 0.0294 15 C12 3.9560 2.7040 -0.9190 C.3 1 UNK -0.0445 16 C13 4.2820 2.2750 1.5540 C.3 1 UNK -0.0445 17 H -2.1309 3.0753 -0.3984 H 1 UNK 0.0601 18 H1 -1.3249 3.3736 1.1050 H 1 UNK 0.0601 19 H2 -0.5741 4.4618 -1.4344 H 1 UNK 0.2098 20 H3 0.4334 -1.3588 0.1371 H 1 UNK 0.0645 21 H4 5.5113 0.4210 -0.2233 H 1 UNK 0.0638 22 H5 6.3727 -1.8079 -0.7242 H 1 UNK 0.0618 23 H6 4.8838 -3.6990 -0.8553 H 1 UNK 0.0618 24 H7 2.4945 -3.4241 -0.4933 H 1 UNK 0.0624 25 H8 0.3193 1.7655 1.6260 H 1 UNK 0.0636 26 H9 0.0034 2.0401 -1.2913 H 1 UNK 0.0595 27 H10 2.4951 2.8507 0.5936 H 1 UNK 0.0522 28 H11 4.7825 2.0752 -1.1767 H 1 UNK 0.0249 29 H12 4.3016 3.7065 -0.7759 H 1 UNK 0.0249 30 H13 3.2337 2.6850 -1.7082 H 1 UNK 0.0249 31 H14 5.1182 1.6326 1.3723 H 1 UNK 0.0249 32 H15 3.7813 1.9647 2.4473 H 1 UNK 0.0249 33 H16 4.6243 3.2823 1.6685 H 1 UNK 0.0249 @BOND 1 15 14 1 2 10 9 1 3 10 11 1 4 9 8 1 5 2 1 1 6 11 6 1 7 13 1 1 8 13 12 2 9 8 7 1 10 6 7 1 11 6 5 1 12 7 3 1 13 5 4 1 14 3 4 1 15 3 14 1 16 4 12 1 17 14 16 1 18 1 17 1 19 1 18 1 20 2 19 1 21 5 20 1 22 8 21 1 23 9 22 1 24 10 23 1 25 11 24 1 26 12 25 1 27 13 26 1 28 14 27 1 29 15 28 1 30 15 29 1 31 15 30 1 32 16 31 1 33 16 32 1 34 16 33 1 @MOLECULE FDBF02486 17 16 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.5520 2.9800 -0.5790 C.3 1 UNK 0.0000 2 C1 -1.1860 3.3090 0.0460 C.3 1 UNK 0.0752 3 O -0.6930 4.5410 -0.4750 O.3 1 UNK -0.3877 4 C2 -3.1230 1.6290 -0.1220 C.3 1 UNK 0.0468 5 O1 -3.2710 1.6400 1.2960 O.3 1 UNK -0.3949 6 C3 0.4960 1.5470 0.6330 C.2 1 UNK -0.1002 7 C4 -0.1780 2.2440 -0.2960 C.2 1 UNK -0.0629 8 H -3.2436 3.7499 -0.3071 H 1 UNK 0.0315 9 H1 -2.4086 2.9203 -1.6377 H 1 UNK 0.0315 10 H2 -1.3207 3.3695 1.1058 H 1 UNK 0.0638 11 H3 -0.5787 4.4634 -1.4351 H 1 UNK 0.2102 12 H4 -2.4548 0.8431 -0.4063 H 1 UNK 0.0558 13 H5 -4.0751 1.4661 -0.5823 H 1 UNK 0.0558 14 H6 -2.4064 1.7878 1.7102 H 1 UNK 0.2094 15 H7 1.1768 0.8270 0.3447 H 1 UNK 0.0533 16 H8 0.3332 1.7314 1.6353 H 1 UNK 0.0533 17 H9 0.0034 2.0401 -1.2913 H 1 UNK 0.0592 @BOND 1 1 4 1 2 1 2 1 3 3 2 1 4 7 2 1 5 7 6 2 6 4 5 1 7 1 8 1 8 1 9 1 9 2 10 1 10 3 11 1 11 4 12 1 12 4 13 1 13 5 14 1 14 6 15 1 15 6 16 1 16 7 17 1 @MOLECULE FDBF02487 36 37 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.5520 2.9800 -0.5790 C.3 1 UNK -0.0353 2 C1 -1.1860 3.3090 0.0460 C.3 1 UNK 0.0709 3 O -0.6930 4.5410 -0.4750 O.3 1 UNK -0.3880 4 N 2.7530 0.8680 0.2170 N.4 1 UNK -0.3377 5 C2 1.4450 0.5190 0.3290 C.3 1 UNK 0.0429 6 C3 1.3120 -0.8180 0.1150 C.3 1 UNK -0.0291 7 C4 2.6140 -1.3290 -0.1450 C.3 1 UNK 0.0004 8 C5 3.5000 -0.2520 -0.0760 C.3 1 UNK 0.0497 9 C6 4.8770 -0.3910 -0.2810 C.3 1 UNK -0.0376 10 C7 5.3620 -1.6710 -0.5670 C.3 1 UNK -0.0598 11 C8 4.5020 -2.7640 -0.6430 C.3 1 UNK -0.0611 12 C9 3.1260 -2.6100 -0.4350 C.3 1 UNK -0.0526 13 C10 0.4960 1.5470 0.6330 C.2 1 UNK -0.0397 14 C11 -0.1780 2.2440 -0.2960 C.2 1 UNK -0.0542 15 C12 3.3130 2.1970 0.3730 C.3 1 UNK 0.0294 16 C13 3.9560 2.7040 -0.9190 C.3 1 UNK -0.0445 17 C14 4.2820 2.2750 1.5540 C.3 1 UNK -0.0445 18 H -3.2541 3.7466 -0.3256 H 1 UNK 0.0258 19 H1 -2.8990 2.0401 -0.2033 H 1 UNK 0.0258 20 H2 -2.4533 2.9243 -1.6430 H 1 UNK 0.0258 21 H3 -1.3207 3.3695 1.1058 H 1 UNK 0.0635 22 H4 -0.5787 4.4634 -1.4351 H 1 UNK 0.2102 23 H5 0.4334 -1.3588 0.1371 H 1 UNK 0.0645 24 H6 5.5113 0.4210 -0.2233 H 1 UNK 0.0638 25 H7 6.3727 -1.8079 -0.7242 H 1 UNK 0.0618 26 H8 4.8838 -3.6990 -0.8553 H 1 UNK 0.0618 27 H9 2.4945 -3.4241 -0.4933 H 1 UNK 0.0624 28 H10 0.3193 1.7655 1.6260 H 1 UNK 0.0636 29 H11 0.0034 2.0401 -1.2913 H 1 UNK 0.0598 30 H12 2.4951 2.8507 0.5936 H 1 UNK 0.0522 31 H13 4.7825 2.0752 -1.1767 H 1 UNK 0.0249 32 H14 4.3016 3.7065 -0.7759 H 1 UNK 0.0249 33 H15 3.2337 2.6850 -1.7082 H 1 UNK 0.0249 34 H16 5.1182 1.6326 1.3723 H 1 UNK 0.0249 35 H17 3.7813 1.9647 2.4473 H 1 UNK 0.0249 36 H18 4.6243 3.2823 1.6685 H 1 UNK 0.0249 @BOND 1 16 15 1 2 11 10 1 3 11 12 1 4 1 2 1 5 10 9 1 6 3 2 1 7 12 7 1 8 14 2 1 9 14 13 2 10 9 8 1 11 7 8 1 12 7 6 1 13 8 4 1 14 6 5 1 15 4 5 1 16 4 15 1 17 5 13 1 18 15 17 1 19 1 18 1 20 1 19 1 21 1 20 1 22 2 21 1 23 3 22 1 24 6 23 1 25 9 24 1 26 10 25 1 27 11 26 1 28 12 27 1 29 13 28 1 30 14 29 1 31 15 30 1 32 16 31 1 33 16 32 1 34 16 33 1 35 17 34 1 36 17 35 1 37 17 36 1 @MOLECULE FDBF02488 26 27 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 0.0565 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 -0.3410 5 C -2.0730 -0.8810 -1.1790 C.3 1 UNK 0.0181 6 C1 -1.8860 0.4710 -1.8740 C.3 1 UNK -0.0308 7 C2 -0.9700 1.4020 -1.0810 C.3 1 UNK -0.0243 8 C3 0.2940 0.6950 -0.6590 C.ar 1 UNK -0.0263 9 C4 0.3240 -0.7110 -0.5640 C.ar 1 UNK 0.0327 10 C5 1.5180 -1.3320 -0.1670 C.ar 1 UNK -0.0103 11 C6 2.6470 -0.5770 0.1570 C.ar 1 UNK 0.1280 12 C7 2.6000 0.8120 0.0850 C.ar 1 UNK -0.0311 13 C8 1.4270 1.4470 -0.3190 C.ar 1 UNK -0.0547 14 C9 -2.8970 -0.7860 0.1040 C.3 1 UNK -0.0467 15 H -0.6889 -2.4656 -0.9241 H 1 UNK 0.1463 16 H1 -2.6207 -1.4976 -1.8607 H 1 UNK 0.0495 17 H2 -2.8424 0.9383 -1.9830 H 1 UNK 0.0286 18 H3 -1.4309 0.2925 -2.8258 H 1 UNK 0.0286 19 H4 -1.4881 1.7411 -0.2084 H 1 UNK 0.0314 20 H5 -0.7032 2.2281 -1.7065 H 1 UNK 0.0314 21 H6 1.5624 -2.3617 -0.1137 H 1 UNK 0.0659 22 H7 3.4322 1.3708 0.3303 H 1 UNK 0.0640 23 H8 1.3924 2.4772 -0.3681 H 1 UNK 0.0622 24 H9 -2.3811 -0.1748 0.8148 H 1 UNK 0.0247 25 H10 -3.0373 -1.7655 0.5111 H 1 UNK 0.0247 26 H11 -3.8497 -0.3511 -0.1154 H 1 UNK 0.0247 @BOND 1 6 5 1 2 6 7 1 3 5 4 1 4 5 14 1 5 7 8 1 6 4 9 1 7 8 9 ar 8 8 13 ar 9 9 10 ar 10 13 12 ar 11 10 11 ar 12 12 11 ar 13 11 2 1 14 2 1 2 15 2 3 2 16 4 15 1 17 5 16 1 18 6 17 1 19 6 18 1 20 7 19 1 21 7 20 1 22 10 21 1 23 12 22 1 24 13 23 1 25 14 24 1 26 14 25 1 27 14 26 1 @MOLECULE FDBF02489 23 24 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 0.0565 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 -0.3436 5 C -2.0730 -0.8810 -1.1790 C.3 1 UNK 0.0094 6 C1 -1.8860 0.4710 -1.8740 C.3 1 UNK -0.0334 7 C2 -0.9700 1.4020 -1.0810 C.3 1 UNK -0.0245 8 C3 0.2940 0.6950 -0.6590 C.ar 1 UNK -0.0264 9 C4 0.3240 -0.7110 -0.5640 C.ar 1 UNK 0.0325 10 C5 1.5180 -1.3320 -0.1670 C.ar 1 UNK -0.0103 11 C6 2.6470 -0.5770 0.1570 C.ar 1 UNK 0.1280 12 C7 2.6000 0.8120 0.0850 C.ar 1 UNK -0.0311 13 C8 1.4270 1.4470 -0.3190 C.ar 1 UNK -0.0547 14 H -0.6889 -2.4656 -0.9241 H 1 UNK 0.1461 15 H1 -2.6077 -0.7358 -0.2636 H 1 UNK 0.0461 16 H2 -2.6228 -1.5311 -1.8270 H 1 UNK 0.0461 17 H3 -2.8424 0.9383 -1.9830 H 1 UNK 0.0283 18 H4 -1.4309 0.2925 -2.8258 H 1 UNK 0.0283 19 H5 -1.4881 1.7411 -0.2084 H 1 UNK 0.0314 20 H6 -0.7032 2.2281 -1.7065 H 1 UNK 0.0314 21 H7 1.5624 -2.3617 -0.1137 H 1 UNK 0.0659 22 H8 3.4322 1.3708 0.3303 H 1 UNK 0.0640 23 H9 1.3924 2.4772 -0.3681 H 1 UNK 0.0622 @BOND 1 1 2 2 2 2 3 2 3 2 11 1 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 4 14 1 16 5 15 1 17 5 16 1 18 6 17 1 19 6 18 1 20 7 19 1 21 7 20 1 22 10 21 1 23 12 22 1 24 13 23 1 @MOLECULE FDBF02490 19 19 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.4550 -0.4200 -0.0250 C.ar 1 UNK 0.0332 2 C1 -0.9910 0.8680 -0.0040 C.ar 1 UNK -0.0400 3 C2 -2.3750 1.0460 0.0090 C.ar 1 UNK -0.0484 4 C3 -3.2210 -0.0620 0.0010 C.ar 1 UNK 0.0549 5 C4 -2.6840 -1.3500 -0.0210 C.ar 1 UNK -0.0484 6 C5 -1.3010 -1.5280 -0.0330 C.ar 1 UNK -0.0400 7 O 1.7340 1.5960 -0.0130 O.2 1 UNK -0.2792 8 C6 1.9350 0.3850 -0.0310 C.2 1 UNK 0.2041 9 N 0.9290 -0.5980 -0.0370 N.am 1 UNK -0.2881 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 0.4174 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 -0.3646 1.6881 0.0019 H 1 UNK 0.0636 15 H1 -2.7724 1.9983 0.0245 H 1 UNK 0.0624 16 H2 -3.3102 -2.1703 -0.0284 H 1 UNK 0.0624 17 H3 -0.9036 -2.4803 -0.0478 H 1 UNK 0.0636 18 H4 2.9158 0.0642 -0.0426 H 1 UNK 0.1255 19 H5 1.2414 -1.5315 -0.0515 H 1 UNK 0.1545 @BOND 1 12 11 1 2 9 8 am 3 9 1 1 4 6 1 ar 5 6 5 ar 6 8 7 2 7 1 2 ar 8 5 4 ar 9 2 3 ar 10 4 3 ar 11 4 11 1 12 11 10 1 13 11 13 1 14 2 14 1 15 3 15 1 16 5 16 1 17 6 17 1 18 8 18 1 19 9 19 1 @MOLECULE FDBF02491 25 26 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.4550 -0.4200 -0.0250 C.ar 1 UNK 0.0337 2 C1 -0.9910 0.8680 -0.0040 C.ar 1 UNK -0.0405 3 C2 -2.3750 1.0460 0.0090 C.ar 1 UNK -0.0600 4 C3 -3.2210 -0.0620 0.0010 C.ar 1 UNK -0.0616 5 C4 -2.6840 -1.3500 -0.0210 C.ar 1 UNK -0.0600 6 C5 -1.3010 -1.5280 -0.0330 C.ar 1 UNK -0.0405 7 O 1.7340 1.5960 -0.0130 O.2 1 UNK -0.2697 8 C6 1.9350 0.3850 -0.0310 C.2 1 UNK 0.2531 9 N 0.9290 -0.5980 -0.0370 N.am 1 UNK -0.2814 10 O1 5.5000 -0.2090 0.0290 O.2 1 UNK -0.3592 11 N1 5.0620 -1.5280 0.0350 N.ar 1 UNK -0.0857 12 C7 3.7280 -1.4500 0.0140 C.ar 1 UNK 0.0825 13 C8 3.3120 -0.1360 -0.0050 C.ar 1 UNK 0.0984 14 C9 4.4250 0.6200 0.0050 C.ar 1 UNK 0.1463 15 C10 4.7150 2.0600 -0.0040 C.3 1 UNK -0.0029 16 H -0.3646 1.6881 0.0019 H 1 UNK 0.0636 17 H1 -2.7724 1.9983 0.0245 H 1 UNK 0.0618 18 H2 -4.2444 0.0702 0.0113 H 1 UNK 0.0618 19 H3 -3.3102 -2.1703 -0.0284 H 1 UNK 0.0618 20 H4 -0.9036 -2.4803 -0.0478 H 1 UNK 0.0636 21 H5 1.2414 -1.5315 -0.0515 H 1 UNK 0.1551 22 H6 3.0942 -2.2645 0.0122 H 1 UNK 0.0872 23 H7 3.7966 2.6087 -0.0230 H 1 UNK 0.0309 24 H8 5.2931 2.3020 -0.8713 H 1 UNK 0.0309 25 H9 5.2666 2.3182 0.8757 H 1 UNK 0.0309 @BOND 1 9 8 am 2 9 1 1 3 6 1 ar 4 6 5 ar 5 8 7 2 6 8 13 1 7 1 2 ar 8 5 4 ar 9 13 14 ar 10 13 12 ar 11 2 3 ar 12 15 14 1 13 4 3 ar 14 14 10 ar 15 12 11 ar 16 10 11 ar 17 2 16 1 18 3 17 1 19 4 18 1 20 5 19 1 21 6 20 1 22 9 21 1 23 12 22 1 24 15 23 1 25 15 24 1 26 15 25 1 @MOLECULE FDBF02492 19 19 0 0 0 SMALL GASTEIGER @ATOM 1 N -3.3240 1.0410 0.1660 N.ar 1 UNK -0.2401 2 C -2.1740 1.7350 0.2880 C.ar 1 UNK 0.0470 3 C1 -0.9520 1.1520 0.5570 C.ar 1 UNK -0.0220 4 C2 -0.9630 -0.2210 0.6990 C.ar 1 UNK 0.0310 5 N1 -2.0760 -0.9760 0.5890 N.ar 1 UNK -0.2437 6 C3 -3.2050 -0.2910 0.3250 C.ar 1 UNK 0.1162 7 C4 -2.2980 3.2130 0.1100 C.3 1 UNK -0.0042 8 C5 -3.2060 3.8570 1.1730 C.3 1 UNK -0.0572 9 C6 -2.7870 3.5940 -1.2990 C.3 1 UNK -0.0572 10 H -0.0863 1.7067 0.6462 H 1 UNK 0.0651 11 H1 -0.0697 -0.6969 0.9006 H 1 UNK 0.0830 12 H2 -4.0707 -0.8455 0.2350 H 1 UNK 0.1047 13 H3 -1.3089 3.6010 0.2366 H 1 UNK 0.0358 14 H4 -4.2025 3.4826 1.0650 H 1 UNK 0.0236 15 H5 -3.2081 4.9192 1.0441 H 1 UNK 0.0236 16 H6 -2.8386 3.6168 2.1488 H 1 UNK 0.0236 17 H7 -3.7766 3.2151 -1.4477 H 1 UNK 0.0236 18 H8 -2.1300 3.1723 -2.0307 H 1 UNK 0.0236 19 H9 -2.7944 4.6594 -1.3980 H 1 UNK 0.0236 @BOND 1 9 7 1 2 7 2 1 3 7 8 1 4 1 2 ar 5 1 6 ar 6 2 3 ar 7 6 5 ar 8 3 4 ar 9 5 4 ar 10 3 10 1 11 4 11 1 12 6 12 1 13 7 13 1 14 8 14 1 15 8 15 1 16 8 16 1 17 9 17 1 18 9 18 1 19 9 19 1 @MOLECULE FDBF02493 14 14 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.2790 1.9520 0.6800 C.2 1 UNK -0.0588 2 C1 1.1160 2.2330 -0.3320 C.2 1 UNK -0.0980 3 N -3.3240 1.0410 0.1660 N.ar 1 UNK -0.2431 4 C2 -2.1740 1.7350 0.2880 C.ar 1 UNK 0.0379 5 C3 -0.9520 1.1520 0.5570 C.ar 1 UNK 0.0107 6 C4 -0.9630 -0.2210 0.6990 C.ar 1 UNK 0.0379 7 N1 -2.0760 -0.9760 0.5890 N.ar 1 UNK -0.2431 8 C5 -3.2050 -0.2910 0.3250 C.ar 1 UNK 0.1159 9 H 0.5157 2.3241 1.6130 H 1 UNK 0.0619 10 H1 0.9155 1.8798 -1.2807 H 1 UNK 0.0535 11 H2 1.9597 2.8021 -0.1609 H 1 UNK 0.0535 12 H3 -2.2096 2.7600 0.1738 H 1 UNK 0.0836 13 H4 -0.0697 -0.6969 0.9006 H 1 UNK 0.0836 14 H5 -4.0707 -0.8455 0.2350 H 1 UNK 0.1047 @BOND 1 2 1 2 2 3 4 ar 3 3 8 ar 4 4 5 ar 5 8 7 ar 6 5 1 1 7 5 6 ar 8 7 6 ar 9 1 9 1 10 2 10 1 11 2 11 1 12 4 12 1 13 6 13 1 14 8 14 1 @MOLECULE FDBF02494 20 21 0 0 0 SMALL GASTEIGER @ATOM 1 N -3.3240 1.0410 0.1660 N.ar 1 UNK -0.2437 2 C -2.1740 1.7350 0.2880 C.ar 1 UNK 0.0313 3 C1 -0.9520 1.1520 0.5570 C.ar 1 UNK -0.0175 4 C2 -0.9630 -0.2210 0.6990 C.ar 1 UNK 0.0741 5 N1 -2.0760 -0.9760 0.5890 N.ar 1 UNK -0.2354 6 C3 -3.2050 -0.2910 0.3250 C.ar 1 UNK 0.1166 7 F 3.6430 -3.1720 1.7820 F 1 UNK -0.2055 8 C4 2.5360 -2.4630 1.5220 C.ar 1 UNK 0.1234 9 C5 1.8070 -2.7100 0.3590 C.ar 1 UNK -0.0258 10 C6 0.6550 -1.9720 0.0870 C.ar 1 UNK -0.0499 11 C7 0.2330 -0.9860 0.9790 C.ar 1 UNK 0.0006 12 C8 0.9620 -0.7390 2.1430 C.ar 1 UNK -0.0499 13 C9 2.1140 -1.4780 2.4140 C.ar 1 UNK -0.0258 14 H -2.2096 2.7600 0.1738 H 1 UNK 0.0831 15 H1 -0.0863 1.7067 0.6462 H 1 UNK 0.0654 16 H2 -4.0707 -0.8455 0.2350 H 1 UNK 0.1047 17 H3 2.1200 -3.4392 -0.3008 H 1 UNK 0.0646 18 H4 0.1154 -2.1553 -0.7734 H 1 UNK 0.0625 19 H5 0.6492 -0.0100 2.8031 H 1 UNK 0.0625 20 H6 2.6536 -1.2956 3.2745 H 1 UNK 0.0646 @BOND 1 10 9 ar 2 10 11 ar 3 1 2 ar 4 1 6 ar 5 2 3 ar 6 6 5 ar 7 9 8 ar 8 3 4 ar 9 5 4 ar 10 4 11 1 11 11 12 ar 12 8 7 1 13 8 13 ar 14 12 13 ar 15 2 14 1 16 3 15 1 17 6 16 1 18 9 17 1 19 10 18 1 20 12 19 1 21 13 20 1 @MOLECULE FDBF02495 18 18 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.2790 1.9520 0.6800 C.2 1 UNK -0.0535 2 C1 1.1160 2.2330 -0.3320 C.2 1 UNK -0.0583 3 C2 2.3870 3.0450 -0.2370 C.3 1 UNK 0.0627 4 O 2.2660 4.0650 0.7490 O.3 1 UNK -0.3910 5 N -3.3240 1.0410 0.1660 N.ar 1 UNK -0.2431 6 C3 -2.1740 1.7350 0.2880 C.ar 1 UNK 0.0379 7 C4 -0.9520 1.1520 0.5570 C.ar 1 UNK 0.0110 8 C5 -0.9630 -0.2210 0.6990 C.ar 1 UNK 0.0379 9 N1 -2.0760 -0.9760 0.5890 N.ar 1 UNK -0.2431 10 C6 -3.2050 -0.2910 0.3250 C.ar 1 UNK 0.1159 11 H 0.5157 2.3241 1.6130 H 1 UNK 0.0622 12 H1 0.8680 1.8595 -1.2615 H 1 UNK 0.0595 13 H2 2.5856 3.4972 -1.1862 H 1 UNK 0.0601 14 H3 3.1887 2.3935 0.0418 H 1 UNK 0.0601 15 H4 1.5416 4.6634 0.5080 H 1 UNK 0.2098 16 H5 -2.2096 2.7600 0.1738 H 1 UNK 0.0836 17 H6 -0.0697 -0.6969 0.9006 H 1 UNK 0.0836 18 H7 -4.0707 -0.8455 0.2350 H 1 UNK 0.1047 @BOND 1 2 3 1 2 2 1 2 3 3 4 1 4 5 6 ar 5 5 10 ar 6 6 7 ar 7 10 9 ar 8 7 1 1 9 7 8 ar 10 9 8 ar 11 1 11 1 12 2 12 1 13 3 13 1 14 3 14 1 15 4 15 1 16 6 16 1 17 8 17 1 18 10 18 1 @MOLECULE FDBF02496 23 23 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.2790 1.9520 0.6800 C.2 1 UNK -0.0585 2 C1 1.1160 2.2330 -0.3320 C.2 1 UNK -0.0980 3 N -3.3240 1.0410 0.1660 N.ar 1 UNK -0.2395 4 C2 -2.1740 1.7350 0.2880 C.ar 1 UNK 0.0541 5 C3 -0.9520 1.1520 0.5570 C.ar 1 UNK 0.0141 6 C4 -0.9630 -0.2210 0.6990 C.ar 1 UNK 0.0381 7 N1 -2.0760 -0.9760 0.5890 N.ar 1 UNK -0.2431 8 C5 -3.2050 -0.2910 0.3250 C.ar 1 UNK 0.1162 9 C6 -2.2980 3.2130 0.1100 C.3 1 UNK -0.0036 10 C7 -3.2060 3.8570 1.1730 C.3 1 UNK -0.0572 11 C8 -2.7870 3.5940 -1.2990 C.3 1 UNK -0.0572 12 H 0.5157 2.3241 1.6130 H 1 UNK 0.0619 13 H1 0.9155 1.8798 -1.2807 H 1 UNK 0.0535 14 H2 1.9597 2.8021 -0.1609 H 1 UNK 0.0535 15 H3 -0.0697 -0.6969 0.9006 H 1 UNK 0.0837 16 H4 -4.0707 -0.8455 0.2350 H 1 UNK 0.1047 17 H5 -1.3089 3.6010 0.2366 H 1 UNK 0.0359 18 H6 -4.2025 3.4826 1.0650 H 1 UNK 0.0236 19 H7 -3.2081 4.9192 1.0441 H 1 UNK 0.0236 20 H8 -2.8386 3.6168 2.1488 H 1 UNK 0.0236 21 H9 -3.7766 3.2151 -1.4477 H 1 UNK 0.0236 22 H10 -2.1300 3.1723 -2.0307 H 1 UNK 0.0236 23 H11 -2.7944 4.6594 -1.3980 H 1 UNK 0.0236 @BOND 1 11 9 1 2 2 1 2 3 9 4 1 4 9 10 1 5 3 4 ar 6 3 8 ar 7 4 5 ar 8 8 7 ar 9 5 1 1 10 5 6 ar 11 7 6 ar 12 1 12 1 13 2 13 1 14 2 14 1 15 6 15 1 16 8 16 1 17 9 17 1 18 10 18 1 19 10 19 1 20 10 20 1 21 11 21 1 22 11 22 1 23 11 23 1 @MOLECULE FDBF02497 27 27 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.2790 1.9520 0.6800 C.2 1 UNK -0.0532 2 C1 1.1160 2.2330 -0.3320 C.2 1 UNK -0.0583 3 C2 2.3870 3.0450 -0.2370 C.3 1 UNK 0.0627 4 O 2.2660 4.0650 0.7490 O.3 1 UNK -0.3910 5 N -3.3240 1.0410 0.1660 N.ar 1 UNK -0.2395 6 C3 -2.1740 1.7350 0.2880 C.ar 1 UNK 0.0541 7 C4 -0.9520 1.1520 0.5570 C.ar 1 UNK 0.0144 8 C5 -0.9630 -0.2210 0.6990 C.ar 1 UNK 0.0382 9 N1 -2.0760 -0.9760 0.5890 N.ar 1 UNK -0.2431 10 C6 -3.2050 -0.2910 0.3250 C.ar 1 UNK 0.1162 11 C7 -2.2980 3.2130 0.1100 C.3 1 UNK -0.0036 12 C8 -3.2060 3.8570 1.1730 C.3 1 UNK -0.0572 13 C9 -2.7870 3.5940 -1.2990 C.3 1 UNK -0.0572 14 H 0.5157 2.3241 1.6130 H 1 UNK 0.0622 15 H1 0.8680 1.8595 -1.2615 H 1 UNK 0.0595 16 H2 2.5856 3.4972 -1.1862 H 1 UNK 0.0601 17 H3 3.1887 2.3935 0.0418 H 1 UNK 0.0601 18 H4 1.5416 4.6634 0.5080 H 1 UNK 0.2098 19 H5 -0.0697 -0.6969 0.9006 H 1 UNK 0.0837 20 H6 -4.0707 -0.8455 0.2350 H 1 UNK 0.1047 21 H7 -1.3089 3.6010 0.2366 H 1 UNK 0.0359 22 H8 -4.2025 3.4826 1.0650 H 1 UNK 0.0236 23 H9 -3.2081 4.9192 1.0441 H 1 UNK 0.0236 24 H10 -2.8386 3.6168 2.1488 H 1 UNK 0.0236 25 H11 -3.7766 3.2151 -1.4477 H 1 UNK 0.0236 26 H12 -2.1300 3.1723 -2.0307 H 1 UNK 0.0236 27 H13 -2.7944 4.6594 -1.3980 H 1 UNK 0.0236 @BOND 1 13 11 1 2 2 3 1 3 2 1 2 4 3 4 1 5 11 6 1 6 11 12 1 7 5 6 ar 8 5 10 ar 9 6 7 ar 10 10 9 ar 11 7 1 1 12 7 8 ar 13 9 8 ar 14 1 14 1 15 2 15 1 16 3 16 1 17 3 17 1 18 4 18 1 19 8 19 1 20 10 20 1 21 11 21 1 22 12 22 1 23 12 23 1 24 12 24 1 25 13 25 1 26 13 26 1 27 13 27 1 @MOLECULE FDBF02498 21 21 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.2790 1.9520 0.6800 C.2 1 UNK -0.0532 2 C1 1.1160 2.2330 -0.3320 C.2 1 UNK -0.0555 3 C2 3.5810 2.1330 0.0950 C.3 1 UNK -0.0353 4 C3 2.3870 3.0450 -0.2370 C.3 1 UNK 0.0709 5 O 2.2660 4.0650 0.7490 O.3 1 UNK -0.3880 6 N -3.3240 1.0410 0.1660 N.ar 1 UNK -0.2431 7 C4 -2.1740 1.7350 0.2880 C.ar 1 UNK 0.0379 8 C5 -0.9520 1.1520 0.5570 C.ar 1 UNK 0.0110 9 C6 -0.9630 -0.2210 0.6990 C.ar 1 UNK 0.0379 10 N1 -2.0760 -0.9760 0.5890 N.ar 1 UNK -0.2431 11 C7 -3.2050 -0.2910 0.3250 C.ar 1 UNK 0.1159 12 H 0.5157 2.3241 1.6130 H 1 UNK 0.0622 13 H1 0.8680 1.8595 -1.2615 H 1 UNK 0.0598 14 H2 3.6649 1.3698 -0.6502 H 1 UNK 0.0258 15 H3 3.4291 1.6810 1.0529 H 1 UNK 0.0258 16 H4 4.4793 2.7140 0.1132 H 1 UNK 0.0258 17 H5 2.5555 3.5094 -1.1861 H 1 UNK 0.0635 18 H6 2.1127 3.6594 1.6167 H 1 UNK 0.2102 19 H7 -2.2096 2.7600 0.1738 H 1 UNK 0.0836 20 H8 -0.0697 -0.6969 0.9006 H 1 UNK 0.0836 21 H9 -4.0707 -0.8455 0.2350 H 1 UNK 0.1047 @BOND 1 2 4 1 2 2 1 2 3 4 3 1 4 4 5 1 5 6 7 ar 6 6 11 ar 7 7 8 ar 8 11 10 ar 9 8 1 1 10 8 9 ar 11 10 9 ar 12 1 12 1 13 2 13 1 14 3 14 1 15 3 15 1 16 3 16 1 17 4 17 1 18 5 18 1 19 7 19 1 20 9 20 1 21 11 21 1 @MOLECULE FDBF02499 30 30 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.2790 1.9520 0.6800 C.2 1 UNK -0.0530 2 C1 1.1160 2.2330 -0.3320 C.2 1 UNK -0.0555 3 C2 3.5810 2.1330 0.0950 C.3 1 UNK -0.0353 4 C3 2.3870 3.0450 -0.2370 C.3 1 UNK 0.0709 5 O 2.2660 4.0650 0.7490 O.3 1 UNK -0.3880 6 N -3.3240 1.0410 0.1660 N.ar 1 UNK -0.2395 7 C4 -2.1740 1.7350 0.2880 C.ar 1 UNK 0.0541 8 C5 -0.9520 1.1520 0.5570 C.ar 1 UNK 0.0144 9 C6 -0.9630 -0.2210 0.6990 C.ar 1 UNK 0.0382 10 N1 -2.0760 -0.9760 0.5890 N.ar 1 UNK -0.2431 11 C7 -3.2050 -0.2910 0.3250 C.ar 1 UNK 0.1162 12 C8 -2.2980 3.2130 0.1100 C.3 1 UNK -0.0036 13 C9 -3.2060 3.8570 1.1730 C.3 1 UNK -0.0572 14 C10 -2.7870 3.5940 -1.2990 C.3 1 UNK -0.0572 15 H 0.5157 2.3241 1.6130 H 1 UNK 0.0622 16 H1 0.8680 1.8595 -1.2615 H 1 UNK 0.0598 17 H2 3.6649 1.3698 -0.6502 H 1 UNK 0.0258 18 H3 3.4291 1.6810 1.0529 H 1 UNK 0.0258 19 H4 4.4793 2.7140 0.1132 H 1 UNK 0.0258 20 H5 2.5555 3.5094 -1.1861 H 1 UNK 0.0635 21 H6 2.1127 3.6594 1.6167 H 1 UNK 0.2102 22 H7 -0.0697 -0.6969 0.9006 H 1 UNK 0.0837 23 H8 -4.0707 -0.8455 0.2350 H 1 UNK 0.1047 24 H9 -1.3089 3.6010 0.2366 H 1 UNK 0.0359 25 H10 -4.2025 3.4826 1.0650 H 1 UNK 0.0236 26 H11 -3.2081 4.9192 1.0441 H 1 UNK 0.0236 27 H12 -2.8386 3.6168 2.1488 H 1 UNK 0.0236 28 H13 -3.7766 3.2151 -1.4477 H 1 UNK 0.0236 29 H14 -2.1300 3.1723 -2.0307 H 1 UNK 0.0236 30 H15 -2.7944 4.6594 -1.3980 H 1 UNK 0.0236 @BOND 1 14 12 1 2 2 4 1 3 2 1 2 4 4 3 1 5 4 5 1 6 12 7 1 7 12 13 1 8 6 7 ar 9 6 11 ar 10 7 8 ar 11 11 10 ar 12 8 1 1 13 8 9 ar 14 10 9 ar 15 1 15 1 16 2 16 1 17 3 17 1 18 3 18 1 19 3 19 1 20 4 20 1 21 5 21 1 22 9 22 1 23 11 23 1 24 12 24 1 25 13 25 1 26 13 26 1 27 13 27 1 28 14 28 1 29 14 29 1 30 14 30 1 @MOLECULE FDBF02500 32 34 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.7710 -2.1520 -1.1570 O.2 1 UNK -0.2465 2 C 3.8110 -1.5230 -1.0200 C.ar 1 UNK 0.3278 3 N 4.1090 -0.5250 -0.0530 N.ar 1 UNK -0.2888 4 C1 5.4160 -0.0640 -0.2560 C.ar 1 UNK 0.0700 5 C2 5.9490 -0.7580 -1.3400 C.ar 1 UNK 0.0670 6 N1 4.9860 -1.6490 -1.8160 N.ar 1 UNK -0.3059 7 C3 7.2280 -0.5390 -1.8020 C.ar 1 UNK -0.0362 8 C4 7.9850 0.4240 -1.1290 C.ar 1 UNK -0.0597 9 C5 7.4510 1.1310 -0.0310 C.ar 1 UNK -0.0597 10 C6 6.1490 0.8900 0.4200 C.ar 1 UNK -0.0360 11 N2 0.5970 -0.1760 2.2850 N.4 1 UNK 0.2271 12 C7 0.9520 0.9700 1.4370 C.3 1 UNK -0.0318 13 C8 1.9590 0.5670 0.3580 C.3 1 UNK 0.0086 14 C9 3.2090 -0.0620 0.9730 C.3 1 UNK 0.0490 15 C10 2.8190 -1.1990 1.9170 C.3 1 UNK 0.0086 16 C11 1.7840 -0.7370 2.9450 C.3 1 UNK -0.0318 17 H 5.0999 -2.2635 -2.5767 H 1 UNK 0.1704 18 H1 7.6091 -1.0610 -2.6066 H 1 UNK 0.0639 19 H2 8.9492 0.6209 -1.4399 H 1 UNK 0.0618 20 H3 8.0308 1.8380 0.4475 H 1 UNK 0.0618 21 H4 5.7538 1.4033 1.2233 H 1 UNK 0.0639 22 H5 0.1661 -0.8971 1.7064 H 1 UNK 0.2013 23 H6 -0.0517 0.1434 3.0044 H 1 UNK 0.2013 24 H7 0.0667 1.3438 0.9664 H 1 UNK 0.0814 25 H8 1.3976 1.7229 2.0530 H 1 UNK 0.0814 26 H9 1.5002 -0.1410 -0.3001 H 1 UNK 0.0337 27 H10 2.2514 1.4464 -0.1769 H 1 UNK 0.0337 28 H11 3.7220 0.6857 1.5411 H 1 UNK 0.0533 29 H12 3.6929 -1.5404 2.4314 H 1 UNK 0.0337 30 H13 2.3894 -1.9883 1.3361 H 1 UNK 0.0337 31 H14 2.2229 0.0120 3.5705 H 1 UNK 0.0814 32 H15 1.4817 -1.5827 3.5267 H 1 UNK 0.0814 @BOND 1 6 5 ar 2 6 2 ar 3 7 5 ar 4 7 8 ar 5 5 4 ar 6 1 2 2 7 8 9 ar 8 2 3 ar 9 4 3 ar 10 4 10 ar 11 3 14 1 12 9 10 ar 13 13 14 1 14 13 12 1 15 14 15 1 16 12 11 1 17 15 16 1 18 11 16 1 19 6 17 1 20 7 18 1 21 8 19 1 22 9 20 1 23 10 21 1 24 11 22 1 25 11 23 1 26 12 24 1 27 12 25 1 28 13 26 1 29 13 27 1 30 14 28 1 31 15 29 1 32 15 30 1 33 16 31 1 34 16 32 1 @MOLECULE FDBF02501 35 37 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.4040 0.2140 3.2790 C.3 1 UNK -0.0431 2 O 2.7710 -2.1520 -1.1570 O.2 1 UNK -0.2465 3 C1 3.8110 -1.5230 -1.0200 C.ar 1 UNK 0.3278 4 N 4.1090 -0.5250 -0.0530 N.ar 1 UNK -0.2888 5 C2 5.4160 -0.0640 -0.2560 C.ar 1 UNK 0.0700 6 C3 5.9490 -0.7580 -1.3400 C.ar 1 UNK 0.0670 7 N1 4.9860 -1.6490 -1.8160 N.ar 1 UNK -0.3059 8 C4 7.2280 -0.5390 -1.8020 C.ar 1 UNK -0.0362 9 C5 7.9850 0.4240 -1.1290 C.ar 1 UNK -0.0597 10 C6 7.4510 1.1310 -0.0310 C.ar 1 UNK -0.0597 11 C7 6.1490 0.8900 0.4200 C.ar 1 UNK -0.0360 12 N2 0.5970 -0.1760 2.2850 N.4 1 UNK 0.2332 13 C8 0.9520 0.9700 1.4370 C.3 1 UNK -0.0302 14 C9 1.9590 0.5670 0.3580 C.3 1 UNK 0.0086 15 C10 3.2090 -0.0620 0.9730 C.3 1 UNK 0.0490 16 C11 2.8190 -1.1990 1.9170 C.3 1 UNK 0.0086 17 C12 1.7840 -0.7370 2.9450 C.3 1 UNK -0.0302 18 H -1.2605 0.6199 2.7824 H 1 UNK 0.0777 19 H1 0.0117 0.9515 3.9334 H 1 UNK 0.0777 20 H2 -0.6950 -0.6443 3.8479 H 1 UNK 0.0777 21 H3 5.0999 -2.2635 -2.5767 H 1 UNK 0.1704 22 H4 7.6091 -1.0610 -2.6066 H 1 UNK 0.0639 23 H5 8.9492 0.6209 -1.4399 H 1 UNK 0.0618 24 H6 8.0308 1.8380 0.4475 H 1 UNK 0.0618 25 H7 5.7538 1.4033 1.2233 H 1 UNK 0.0639 26 H8 0.1994 -0.8991 1.6855 H 1 UNK 0.2030 27 H9 0.0667 1.3438 0.9664 H 1 UNK 0.0815 28 H10 1.3976 1.7229 2.0530 H 1 UNK 0.0815 29 H11 1.5002 -0.1410 -0.3001 H 1 UNK 0.0337 30 H12 2.2514 1.4464 -0.1769 H 1 UNK 0.0337 31 H13 3.7220 0.6857 1.5411 H 1 UNK 0.0533 32 H14 3.6929 -1.5404 2.4314 H 1 UNK 0.0337 33 H15 2.3894 -1.9883 1.3361 H 1 UNK 0.0337 34 H16 2.2229 0.0120 3.5705 H 1 UNK 0.0815 35 H17 1.4817 -1.5827 3.5267 H 1 UNK 0.0815 @BOND 1 7 6 ar 2 7 3 ar 3 8 6 ar 4 8 9 ar 5 6 5 ar 6 2 3 2 7 9 10 ar 8 3 4 ar 9 5 4 ar 10 5 11 ar 11 4 15 1 12 10 11 ar 13 14 15 1 14 14 13 1 15 15 16 1 16 13 12 1 17 16 17 1 18 12 17 1 19 12 1 1 20 1 18 1 21 1 19 1 22 1 20 1 23 7 21 1 24 8 22 1 25 9 23 1 26 10 24 1 27 11 25 1 28 12 26 1 29 13 27 1 30 13 28 1 31 14 29 1 32 14 30 1 33 15 31 1 34 16 32 1 35 16 33 1 36 17 34 1 37 17 35 1 @MOLECULE FDBF02502 38 40 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.4040 0.2140 3.2790 C.3 1 UNK -0.0348 2 C1 -1.6510 0.7640 2.5880 C.3 1 UNK -0.0245 3 O 2.7710 -2.1520 -1.1570 O.2 1 UNK -0.2465 4 C2 3.8110 -1.5230 -1.0200 C.ar 1 UNK 0.3278 5 N 4.1090 -0.5250 -0.0530 N.ar 1 UNK -0.2888 6 C3 5.4160 -0.0640 -0.2560 C.ar 1 UNK 0.0700 7 C4 5.9490 -0.7580 -1.3400 C.ar 1 UNK 0.0670 8 N1 4.9860 -1.6490 -1.8160 N.ar 1 UNK -0.3059 9 C5 7.2280 -0.5390 -1.8020 C.ar 1 UNK -0.0362 10 C6 7.9850 0.4240 -1.1290 C.ar 1 UNK -0.0597 11 C7 7.4510 1.1310 -0.0310 C.ar 1 UNK -0.0597 12 C8 6.1490 0.8900 0.4200 C.ar 1 UNK -0.0360 13 N2 0.5970 -0.1760 2.2850 N.4 1 UNK 0.2351 14 C9 0.9520 0.9700 1.4370 C.3 1 UNK -0.0300 15 C10 1.9590 0.5670 0.3580 C.3 1 UNK 0.0087 16 C11 3.2090 -0.0620 0.9730 C.3 1 UNK 0.0490 17 C12 2.8190 -1.1990 1.9170 C.3 1 UNK 0.0087 18 C13 1.7840 -0.7370 2.9450 C.3 1 UNK -0.0300 19 H 0.0074 0.9678 3.9173 H 1 UNK 0.0812 20 H1 -0.6758 -0.6457 3.8552 H 1 UNK 0.0812 21 H2 -1.3878 1.6246 2.0092 H 1 UNK 0.0281 22 H3 -2.3758 1.0384 3.3257 H 1 UNK 0.0281 23 H4 -2.0626 0.0141 1.9452 H 1 UNK 0.0281 24 H5 5.0999 -2.2635 -2.5767 H 1 UNK 0.1704 25 H6 7.6091 -1.0610 -2.6066 H 1 UNK 0.0639 26 H7 8.9492 0.6209 -1.4399 H 1 UNK 0.0618 27 H8 8.0308 1.8380 0.4475 H 1 UNK 0.0618 28 H9 5.7538 1.4033 1.2233 H 1 UNK 0.0639 29 H10 0.1994 -0.8991 1.6855 H 1 UNK 0.2033 30 H11 0.0667 1.3438 0.9664 H 1 UNK 0.0815 31 H12 1.3976 1.7229 2.0530 H 1 UNK 0.0815 32 H13 1.5002 -0.1410 -0.3001 H 1 UNK 0.0337 33 H14 2.2514 1.4464 -0.1769 H 1 UNK 0.0337 34 H15 3.7220 0.6857 1.5411 H 1 UNK 0.0533 35 H16 3.6929 -1.5404 2.4314 H 1 UNK 0.0337 36 H17 2.3894 -1.9883 1.3361 H 1 UNK 0.0337 37 H18 2.2229 0.0120 3.5705 H 1 UNK 0.0815 38 H19 1.4817 -1.5827 3.5267 H 1 UNK 0.0815 @BOND 1 8 7 ar 2 8 4 ar 3 9 7 ar 4 9 10 ar 5 7 6 ar 6 3 4 2 7 10 11 ar 8 4 5 ar 9 6 5 ar 10 6 12 ar 11 5 16 1 12 11 12 ar 13 15 16 1 14 15 14 1 15 16 17 1 16 14 13 1 17 17 18 1 18 13 18 1 19 13 1 1 20 2 1 1 21 1 19 1 22 1 20 1 23 2 21 1 24 2 22 1 25 2 23 1 26 8 24 1 27 9 25 1 28 10 26 1 29 11 27 1 30 12 28 1 31 13 29 1 32 14 30 1 33 14 31 1 34 15 32 1 35 15 33 1 36 16 34 1 37 17 35 1 38 17 36 1 39 18 37 1 40 18 38 1 @MOLECULE FDBF02503 41 43 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.4040 0.2140 3.2790 C.3 1 UNK -0.0322 2 C1 -1.6510 0.7640 2.5880 C.3 1 UNK -0.0153 3 C2 -2.2660 -0.2810 1.6450 C.3 1 UNK -0.0605 4 O 2.7710 -2.1520 -1.1570 O.2 1 UNK -0.2465 5 C3 3.8110 -1.5230 -1.0200 C.ar 1 UNK 0.3278 6 N 4.1090 -0.5250 -0.0530 N.ar 1 UNK -0.2888 7 C4 5.4160 -0.0640 -0.2560 C.ar 1 UNK 0.0700 8 C5 5.9490 -0.7580 -1.3400 C.ar 1 UNK 0.0670 9 N1 4.9860 -1.6490 -1.8160 N.ar 1 UNK -0.3059 10 C6 7.2280 -0.5390 -1.8020 C.ar 1 UNK -0.0362 11 C7 7.9850 0.4240 -1.1290 C.ar 1 UNK -0.0597 12 C8 7.4510 1.1310 -0.0310 C.ar 1 UNK -0.0597 13 C9 6.1490 0.8900 0.4200 C.ar 1 UNK -0.0360 14 N2 0.5970 -0.1760 2.2850 N.4 1 UNK 0.2353 15 C10 0.9520 0.9700 1.4370 C.3 1 UNK -0.0300 16 C11 1.9590 0.5670 0.3580 C.3 1 UNK 0.0087 17 C12 3.2090 -0.0620 0.9730 C.3 1 UNK 0.0490 18 C13 2.8190 -1.1990 1.9170 C.3 1 UNK 0.0087 19 C14 1.7840 -0.7370 2.9450 C.3 1 UNK -0.0300 20 H 0.0074 0.9678 3.9173 H 1 UNK 0.0814 21 H1 -0.6758 -0.6457 3.8552 H 1 UNK 0.0814 22 H2 -2.3728 1.0322 3.3310 H 1 UNK 0.0314 23 H3 -1.3703 1.6200 2.0105 H 1 UNK 0.0314 24 H4 -2.5524 -1.1447 2.2079 H 1 UNK 0.0232 25 H5 -1.5461 -0.5606 0.9044 H 1 UNK 0.0232 26 H6 -3.1278 0.1344 1.1658 H 1 UNK 0.0232 27 H7 5.0999 -2.2635 -2.5767 H 1 UNK 0.1704 28 H8 7.6091 -1.0610 -2.6066 H 1 UNK 0.0639 29 H9 8.9492 0.6209 -1.4399 H 1 UNK 0.0618 30 H10 8.0308 1.8380 0.4475 H 1 UNK 0.0618 31 H11 5.7538 1.4033 1.2233 H 1 UNK 0.0639 32 H12 0.1994 -0.8991 1.6855 H 1 UNK 0.2033 33 H13 0.0667 1.3438 0.9664 H 1 UNK 0.0815 34 H14 1.3976 1.7229 2.0530 H 1 UNK 0.0815 35 H15 1.5002 -0.1410 -0.3001 H 1 UNK 0.0337 36 H16 2.2514 1.4464 -0.1769 H 1 UNK 0.0337 37 H17 3.7220 0.6857 1.5411 H 1 UNK 0.0533 38 H18 3.6929 -1.5404 2.4314 H 1 UNK 0.0337 39 H19 2.3894 -1.9883 1.3361 H 1 UNK 0.0337 40 H20 2.2229 0.0120 3.5705 H 1 UNK 0.0815 41 H21 1.4817 -1.5827 3.5267 H 1 UNK 0.0815 @BOND 1 9 8 ar 2 9 5 ar 3 10 8 ar 4 10 11 ar 5 8 7 ar 6 4 5 2 7 11 12 ar 8 5 6 ar 9 7 6 ar 10 7 13 ar 11 6 17 1 12 12 13 ar 13 16 17 1 14 16 15 1 15 17 18 1 16 15 14 1 17 3 2 1 18 18 19 1 19 14 19 1 20 14 1 1 21 2 1 1 22 1 20 1 23 1 21 1 24 2 22 1 25 2 23 1 26 3 24 1 27 3 25 1 28 3 26 1 29 9 27 1 30 10 28 1 31 11 29 1 32 12 30 1 33 13 31 1 34 14 32 1 35 15 33 1 36 15 34 1 37 16 35 1 38 16 36 1 39 17 37 1 40 18 38 1 41 18 39 1 42 19 40 1 43 19 41 1 @MOLECULE FDBF02504 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 F -0.1420 -2.6900 -0.1560 F 1 UNK -0.2024 2 C -0.6250 -1.4530 0.0370 C.ar 1 UNK 0.1575 3 C1 -1.9180 -1.1610 0.1350 C.ar 1 UNK 0.0431 4 N -2.3600 0.1420 0.3340 N.ar 1 UNK -0.3102 5 C2 -1.4090 1.1990 0.4380 C.ar 1 UNK 0.3460 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 -0.1986 8 C3 0.3040 -0.3270 0.1510 C.ar 1 UNK 0.0696 9 H -2.6119 -1.9213 0.0615 H 1 UNK 0.0838 10 H1 -3.3233 0.3335 0.4026 H 1 UNK 0.1700 11 H2 1.3138 -0.5272 0.0779 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 6 2 7 5 7 ar 8 7 8 ar 9 3 9 1 10 4 10 1 11 8 11 1 @MOLECULE FDBF02505 22 22 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.9190 0.4350 -0.0820 C.3 1 UNK -0.0519 2 C1 -1.6570 1.2880 -0.2270 C.3 1 UNK -0.0650 3 C2 -5.4330 0.4540 -0.0850 C.ar 1 UNK -0.0471 4 C3 -5.9990 -0.1690 -1.1860 C.ar 1 UNK -0.0551 5 C4 -7.1560 -0.9310 -1.0230 C.ar 1 UNK -0.0199 6 C5 -7.7330 -1.0610 0.2400 C.ar 1 UNK 0.1169 7 C6 -7.1540 -0.4290 1.3400 C.ar 1 UNK -0.0199 8 C7 -5.9970 0.3340 1.1770 C.ar 1 UNK -0.0551 9 O -8.8610 -1.8060 0.3990 O.3 1 UNK -0.5068 10 C8 -4.1830 1.2790 -0.2610 C.3 1 UNK -0.0279 11 H -2.9062 -0.3356 -0.8242 H 1 UNK 0.0266 12 H1 -2.9307 0.0129 0.9011 H 1 UNK 0.0266 13 H2 -1.6284 1.7190 -1.2059 H 1 UNK 0.0230 14 H3 -0.7928 0.6739 -0.0823 H 1 UNK 0.0230 15 H4 -1.6673 2.0676 0.5058 H 1 UNK 0.0230 16 H5 -5.5682 -0.0700 -2.1185 H 1 UNK 0.0621 17 H6 -7.5850 -1.3985 -1.8369 H 1 UNK 0.0654 18 H7 -7.5811 -0.5255 2.2745 H 1 UNK 0.0654 19 H8 -5.5649 0.8046 1.9875 H 1 UNK 0.0621 20 H9 -9.2500 -2.2307 -0.3401 H 1 UNK 0.2921 21 H10 -4.1810 2.0650 0.4650 H 1 UNK 0.0313 22 H11 -4.1818 1.6756 -1.2548 H 1 UNK 0.0313 @BOND 1 4 5 ar 2 4 3 ar 3 5 6 ar 4 10 3 1 5 10 1 1 6 2 1 1 7 3 8 ar 8 6 9 1 9 6 7 ar 10 8 7 ar 11 1 11 1 12 1 12 1 13 2 13 1 14 2 14 1 15 2 15 1 16 4 16 1 17 5 17 1 18 7 18 1 19 8 19 1 20 9 20 1 21 10 21 1 22 10 22 1 @MOLECULE FDBF02506 28 29 0 0 0 SMALL GASTEIGER @ATOM 1 N 2.7890 1.7870 -1.0200 N.4 1 UNK 0.2303 2 C 3.2760 3.1400 -0.8090 C.3 1 UNK -0.0443 3 C1 0.2340 0.1240 1.2080 C.3 1 UNK -0.0270 4 C2 0.7140 1.5900 1.2170 C.3 1 UNK -0.0436 5 C3 2.2280 1.6700 1.3760 C.3 1 UNK -0.0051 6 C4 2.9400 0.9880 0.2010 C.3 1 UNK 0.0032 7 C5 2.4230 -0.4200 -0.0140 C.ar 1 UNK 0.0033 8 C6 1.1480 -0.8230 0.4350 C.ar 1 UNK -0.0389 9 C7 0.7540 -2.1600 0.2360 C.ar 1 UNK -0.0581 10 C8 1.5800 -3.0630 -0.4350 C.ar 1 UNK -0.0615 11 C9 2.8210 -2.6530 -0.9030 C.ar 1 UNK -0.0613 12 C10 3.2420 -1.3410 -0.6910 C.ar 1 UNK -0.0530 13 H 3.3222 1.3524 -1.7732 H 1 UNK 0.2017 14 H1 1.8000 1.8280 -1.2661 H 1 UNK 0.2017 15 H2 4.3137 3.1092 -0.5499 H 1 UNK 0.0777 16 H3 2.7237 3.5982 -0.0153 H 1 UNK 0.0777 17 H4 3.1491 3.7087 -1.7064 H 1 UNK 0.0777 18 H5 0.1748 -0.2170 2.2205 H 1 UNK 0.0313 19 H6 -0.7147 0.1116 0.7133 H 1 UNK 0.0313 20 H7 0.2492 2.1050 2.0316 H 1 UNK 0.0270 21 H8 0.4455 2.0416 0.2848 H 1 UNK 0.0270 22 H9 2.5221 2.6981 1.4145 H 1 UNK 0.0323 23 H10 2.5032 1.1677 2.2798 H 1 UNK 0.0323 24 H11 3.9808 0.9192 0.4395 H 1 UNK 0.0903 25 H12 -0.1610 -2.4776 0.5923 H 1 UNK 0.0620 26 H13 1.2682 -4.0355 -0.5833 H 1 UNK 0.0618 27 H14 3.4299 -3.3172 -1.4062 H 1 UNK 0.0618 28 H15 4.1675 -1.0416 -1.0357 H 1 UNK 0.0622 @BOND 1 1 2 1 2 1 6 1 3 11 12 ar 4 11 10 ar 5 12 7 ar 6 10 9 ar 7 7 6 1 8 7 8 ar 9 6 5 1 10 9 8 ar 11 8 3 1 12 3 4 1 13 4 5 1 14 1 13 1 15 1 14 1 16 2 15 1 17 2 16 1 18 2 17 1 19 3 18 1 20 3 19 1 21 4 20 1 22 4 21 1 23 5 22 1 24 5 23 1 25 6 24 1 26 9 25 1 27 10 26 1 28 11 27 1 29 12 28 1 @MOLECULE FDBF02507 24 24 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.3050 0.1430 0.2850 C.3 1 UNK -0.0295 2 C1 0.3180 -1.0170 0.1400 C.3 1 UNK -0.0008 3 C2 0.7010 -1.9620 -1.0180 C.3 1 UNK -0.0454 4 C3 0.3440 -3.1320 -0.0790 C.3 1 UNK -0.0522 5 C4 0.6480 -2.1810 1.0970 C.3 1 UNK -0.0454 6 N 1.0910 1.0920 -0.8070 N.4 1 UNK 0.2311 7 C5 -0.2740 1.6150 -0.7700 C.3 1 UNK -0.0433 8 C6 1.3590 0.4560 -2.0970 C.3 1 UNK -0.0433 9 H 1.1462 0.6336 1.2225 H 1 UNK 0.0817 10 H1 2.3074 -0.2295 0.2480 H 1 UNK 0.0817 11 H2 -0.6192 -0.5016 0.1699 H 1 UNK 0.0352 12 H3 0.0812 -1.8799 -1.8863 H 1 UNK 0.0270 13 H4 1.6497 -1.8997 -1.5089 H 1 UNK 0.0270 14 H5 0.9955 -3.9778 -0.1504 H 1 UNK 0.0266 15 H6 -0.5857 -3.6560 -0.1567 H 1 UNK 0.0266 16 H7 1.6609 -2.2042 1.4410 H 1 UNK 0.0270 17 H8 0.1681 -2.2853 2.0476 H 1 UNK 0.0270 18 H9 1.7390 1.8709 -0.6892 H 1 UNK 0.2028 19 H10 -0.9679 0.8098 -0.8923 H 1 UNK 0.0777 20 H11 -0.4062 2.3231 -1.5612 H 1 UNK 0.0777 21 H12 -0.4467 2.0949 0.1706 H 1 UNK 0.0777 22 H13 0.6866 -0.3646 -2.2366 H 1 UNK 0.0777 23 H14 2.3672 0.0982 -2.1156 H 1 UNK 0.0777 24 H15 1.2191 1.1693 -2.8822 H 1 UNK 0.0777 @BOND 1 8 6 1 2 3 4 1 3 3 2 1 4 6 7 1 5 6 1 1 6 4 5 1 7 2 1 1 8 2 5 1 9 1 9 1 10 1 10 1 11 2 11 1 12 3 12 1 13 3 13 1 14 4 14 1 15 4 15 1 16 5 16 1 17 5 17 1 18 6 18 1 19 7 19 1 20 7 20 1 21 7 21 1 22 8 22 1 23 8 23 1 24 8 24 1 @MOLECULE FDBF02508 18 18 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.3050 0.1430 0.2850 C.3 1 UNK -0.0531 2 C1 0.3180 -1.0170 0.1400 C.3 1 UNK -0.0413 3 C2 0.7010 -1.9620 -1.0180 C.3 1 UNK -0.0502 4 C3 0.3440 -3.1320 -0.0790 C.3 1 UNK -0.0526 5 C4 0.6480 -2.1810 1.0970 C.3 1 UNK -0.0502 6 C5 2.7400 -0.4180 0.2730 C.3 1 UNK -0.0650 7 H 1.1265 0.6531 1.2085 H 1 UNK 0.0265 8 H1 1.1778 0.8305 -0.5250 H 1 UNK 0.0265 9 H2 -0.6192 -0.5016 0.1699 H 1 UNK 0.0301 10 H3 0.0812 -1.8799 -1.8863 H 1 UNK 0.0268 11 H4 1.6497 -1.8997 -1.5089 H 1 UNK 0.0268 12 H5 0.9955 -3.9778 -0.1504 H 1 UNK 0.0265 13 H6 -0.5857 -3.6560 -0.1567 H 1 UNK 0.0265 14 H7 1.6609 -2.2042 1.4410 H 1 UNK 0.0268 15 H8 0.1681 -2.2853 2.0476 H 1 UNK 0.0268 16 H9 2.8613 -1.1045 1.0847 H 1 UNK 0.0230 17 H10 3.4382 0.3860 0.3785 H 1 UNK 0.0230 18 H11 2.9170 -0.9250 -0.6525 H 1 UNK 0.0230 @BOND 1 3 4 1 2 3 2 1 3 4 5 1 4 2 1 1 5 2 5 1 6 6 1 1 7 1 7 1 8 1 8 1 9 2 9 1 10 3 10 1 11 3 11 1 12 4 12 1 13 4 13 1 14 5 14 1 15 5 15 1 16 6 16 1 17 6 17 1 18 6 18 1 @MOLECULE FDBF02509 27 27 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.3050 0.1430 0.2850 C.3 1 UNK -0.0214 2 C1 0.3180 -1.0170 0.1400 C.3 1 UNK 0.0018 3 C2 0.7010 -1.9620 -1.0180 C.3 1 UNK -0.0451 4 C3 0.3440 -3.1320 -0.0790 C.3 1 UNK -0.0522 5 C4 0.6480 -2.1810 1.0970 C.3 1 UNK -0.0451 6 N 1.0910 1.0920 -0.8070 N.4 1 UNK 0.2331 7 C5 -0.2740 1.6150 -0.7700 C.3 1 UNK -0.0431 8 C6 1.3590 0.4560 -2.0970 C.3 1 UNK -0.0431 9 C7 2.7400 -0.4180 0.2730 C.3 1 UNK -0.0213 10 H 1.1526 0.6587 1.2101 H 1 UNK 0.0851 11 H1 -0.6192 -0.5016 0.1699 H 1 UNK 0.0355 12 H2 0.0812 -1.8799 -1.8863 H 1 UNK 0.0270 13 H3 1.6497 -1.8997 -1.5089 H 1 UNK 0.0270 14 H4 0.9955 -3.9778 -0.1504 H 1 UNK 0.0266 15 H5 -0.5857 -3.6560 -0.1567 H 1 UNK 0.0266 16 H6 1.6609 -2.2042 1.4410 H 1 UNK 0.0270 17 H7 0.1681 -2.2853 2.0476 H 1 UNK 0.0270 18 H8 1.7390 1.8709 -0.6892 H 1 UNK 0.2030 19 H9 -0.9679 0.8098 -0.8923 H 1 UNK 0.0777 20 H10 -0.4062 2.3231 -1.5612 H 1 UNK 0.0777 21 H11 -0.4467 2.0949 0.1706 H 1 UNK 0.0777 22 H12 0.6866 -0.3646 -2.2366 H 1 UNK 0.0777 23 H13 2.3672 0.0982 -2.1156 H 1 UNK 0.0777 24 H14 1.2191 1.1693 -2.8822 H 1 UNK 0.0777 25 H15 2.9119 -0.9382 -0.6461 H 1 UNK 0.0284 26 H16 2.8660 -1.0928 1.0938 H 1 UNK 0.0284 27 H17 3.4386 0.3875 0.3630 H 1 UNK 0.0284 @BOND 1 8 6 1 2 3 4 1 3 3 2 1 4 6 7 1 5 6 1 1 6 4 5 1 7 2 1 1 8 2 5 1 9 9 1 1 10 1 10 1 11 2 11 1 12 3 12 1 13 3 13 1 14 4 14 1 15 4 15 1 16 5 16 1 17 5 17 1 18 6 18 1 19 7 19 1 20 7 20 1 21 7 21 1 22 8 22 1 23 8 23 1 24 8 24 1 25 9 25 1 26 9 26 1 27 9 27 1 @MOLECULE FDBF02510 26 25 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.3050 0.1430 0.2850 C.3 1 UNK -0.0322 2 N 1.0910 1.0920 -0.8070 N.4 1 UNK 0.2309 3 C1 -0.2740 1.6150 -0.7700 C.3 1 UNK -0.0433 4 C2 1.3590 0.4560 -2.0970 C.3 1 UNK -0.0433 5 C3 3.8700 0.6110 0.4800 C.3 1 UNK -0.0419 6 C4 3.6550 1.3540 1.8020 C.3 1 UNK -0.0625 7 C5 3.9620 1.6180 -0.6670 C.3 1 UNK -0.0625 8 C6 2.7400 -0.4180 0.2730 C.3 1 UNK -0.0102 9 H 0.6141 -0.6674 0.1817 H 1 UNK 0.0814 10 H1 1.1535 0.6572 1.2110 H 1 UNK 0.0814 11 H2 1.7390 1.8709 -0.6892 H 1 UNK 0.2028 12 H3 -0.9679 0.8098 -0.8923 H 1 UNK 0.0777 13 H4 -0.4062 2.3231 -1.5612 H 1 UNK 0.0777 14 H5 -0.4467 2.0949 0.1706 H 1 UNK 0.0777 15 H6 0.6866 -0.3646 -2.2366 H 1 UNK 0.0777 16 H7 2.3672 0.0982 -2.1156 H 1 UNK 0.0777 17 H8 1.2191 1.1693 -2.8822 H 1 UNK 0.0777 18 H9 4.7929 0.0701 0.5041 H 1 UNK 0.0297 19 H10 2.7296 1.8898 1.7636 H 1 UNK 0.0232 20 H11 4.4592 2.0420 1.9593 H 1 UNK 0.0232 21 H12 3.6260 0.6492 2.6066 H 1 UNK 0.0232 22 H13 3.0530 2.1798 -0.7222 H 1 UNK 0.0232 23 H14 4.1152 1.0961 -1.5884 H 1 UNK 0.0232 24 H15 4.7822 2.2828 -0.4930 H 1 UNK 0.0232 25 H16 2.8982 -0.8921 -0.6731 H 1 UNK 0.0319 26 H17 2.7973 -1.0816 1.1104 H 1 UNK 0.0319 @BOND 1 4 2 1 2 2 3 1 3 2 1 1 4 7 5 1 5 8 1 1 6 8 5 1 7 5 6 1 8 1 9 1 9 1 10 1 10 2 11 1 11 3 12 1 12 3 13 1 13 3 14 1 14 4 15 1 15 4 16 1 16 4 17 1 17 5 18 1 18 6 19 1 19 6 20 1 20 6 21 1 21 7 22 1 22 7 23 1 23 7 24 1 24 8 25 1 25 8 26 1 @MOLECULE FDBF02511 27 27 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.3050 0.1430 0.2850 C.3 1 UNK -0.0500 2 C1 0.3180 -1.0170 0.1400 C.3 1 UNK -0.0410 3 C2 0.7010 -1.9620 -1.0180 C.3 1 UNK -0.0502 4 C3 0.3440 -3.1320 -0.0790 C.3 1 UNK -0.0526 5 C4 0.6480 -2.1810 1.0970 C.3 1 UNK -0.0502 6 C5 3.8700 0.6110 0.4800 C.3 1 UNK -0.0467 7 C6 3.6550 1.3540 1.8020 C.3 1 UNK -0.0627 8 C7 3.9620 1.6180 -0.6670 C.3 1 UNK -0.0627 9 C8 2.7400 -0.4180 0.2730 C.3 1 UNK -0.0505 10 H 1.1265 0.6531 1.2085 H 1 UNK 0.0268 11 H1 1.1778 0.8305 -0.5250 H 1 UNK 0.0268 12 H2 -0.6192 -0.5016 0.1699 H 1 UNK 0.0301 13 H3 0.0812 -1.8799 -1.8863 H 1 UNK 0.0268 14 H4 1.6497 -1.8997 -1.5089 H 1 UNK 0.0268 15 H5 0.9955 -3.9778 -0.1504 H 1 UNK 0.0265 16 H6 -0.5857 -3.6560 -0.1567 H 1 UNK 0.0265 17 H7 1.6609 -2.2042 1.4410 H 1 UNK 0.0268 18 H8 0.1681 -2.2853 2.0476 H 1 UNK 0.0268 19 H9 4.7929 0.0701 0.5041 H 1 UNK 0.0295 20 H10 2.7296 1.8898 1.7636 H 1 UNK 0.0232 21 H11 4.4592 2.0420 1.9593 H 1 UNK 0.0232 22 H12 3.6260 0.6492 2.6066 H 1 UNK 0.0232 23 H13 3.0530 2.1798 -0.7222 H 1 UNK 0.0232 24 H14 4.1152 1.0961 -1.5884 H 1 UNK 0.0232 25 H15 4.7822 2.2828 -0.4930 H 1 UNK 0.0232 26 H16 2.8982 -0.8921 -0.6731 H 1 UNK 0.0268 27 H17 2.7973 -1.0816 1.1104 H 1 UNK 0.0268 @BOND 1 3 4 1 2 3 2 1 3 8 6 1 4 4 5 1 5 2 1 1 6 2 5 1 7 9 1 1 8 9 6 1 9 6 7 1 10 1 10 1 11 1 11 1 12 2 12 1 13 3 13 1 14 3 14 1 15 4 15 1 16 4 16 1 17 5 17 1 18 5 18 1 19 6 19 1 20 7 20 1 21 7 21 1 22 7 22 1 23 8 23 1 24 8 24 1 25 8 25 1 26 9 26 1 27 9 27 1 @MOLECULE FDBF02512 33 34 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.4370 4.7130 0.1960 C.ar 1 UNK -0.0351 2 C1 5.5390 3.8650 0.0470 C.ar 1 UNK -0.0577 3 C2 6.7720 4.2050 0.6080 C.ar 1 UNK -0.0615 4 C3 6.9100 5.3990 1.3210 C.ar 1 UNK -0.0617 5 C4 5.8120 6.2490 1.4740 C.ar 1 UNK -0.0615 6 C5 4.5800 5.9050 0.9130 C.ar 1 UNK -0.0577 7 N 3.2990 1.4450 -0.2920 N.4 1 UNK 0.2272 8 C6 2.9070 2.1860 0.9240 C.3 1 UNK -0.0299 9 C7 2.2500 3.5470 0.6170 C.3 1 UNK 0.0112 10 C8 3.0830 4.3390 -0.4200 C.3 1 UNK 0.0471 11 C9 3.3090 3.4870 -1.6900 C.3 1 UNK 0.0026 12 C10 2.7720 2.0510 -1.5280 C.3 1 UNK -0.0325 13 C11 2.0580 4.3420 1.9240 C.3 1 UNK -0.0564 14 O 1.1130 5.6760 -0.6060 O.co2 1 UNK -0.5489 15 C12 2.3390 5.5680 -0.8790 C.2 1 UNK 0.0528 16 O1 2.9840 6.4490 -1.5100 O.co2 1 UNK -0.5489 17 H 5.4406 2.9833 -0.4803 H 1 UNK 0.0621 18 H1 7.5813 3.5745 0.4960 H 1 UNK 0.0618 19 H2 7.8213 5.6523 1.7337 H 1 UNK 0.0618 20 H3 5.9111 7.1306 2.0012 H 1 UNK 0.0618 21 H4 3.7703 6.5344 1.0284 H 1 UNK 0.0621 22 H5 4.3173 1.4260 -0.3474 H 1 UNK 0.2013 23 H6 2.9052 0.5069 -0.2190 H 1 UNK 0.2013 24 H7 3.7818 2.3559 1.5162 H 1 UNK 0.0817 25 H8 2.1830 1.5913 1.4408 H 1 UNK 0.0817 26 H9 1.2857 3.3808 0.1841 H 1 UNK 0.0362 27 H10 2.8064 3.9527 -2.5118 H 1 UNK 0.0329 28 H11 4.3632 3.4270 -1.8633 H 1 UNK 0.0329 29 H12 3.0778 1.4628 -2.3679 H 1 UNK 0.0814 30 H13 1.7039 2.0827 -1.4725 H 1 UNK 0.0814 31 H14 3.0112 4.5206 2.3761 H 1 UNK 0.0235 32 H15 1.4440 3.7800 2.5964 H 1 UNK 0.0235 33 H16 1.5855 5.2771 1.7066 H 1 UNK 0.0235 @BOND 1 11 12 1 2 11 10 1 3 12 7 1 4 16 15 ar 5 15 14 ar 6 15 10 1 7 10 1 1 8 10 9 1 9 7 8 1 10 2 1 ar 11 2 3 ar 12 1 6 ar 13 3 4 ar 14 9 8 1 15 9 13 1 16 6 5 ar 17 4 5 ar 18 2 17 1 19 3 18 1 20 4 19 1 21 5 20 1 22 6 21 1 23 7 22 1 24 7 23 1 25 8 24 1 26 8 25 1 27 9 26 1 28 11 27 1 29 11 28 1 30 12 29 1 31 12 30 1 32 13 31 1 33 13 32 1 34 13 33 1 @MOLECULE FDBF02513 23 23 0 0 0 SMALL GASTEIGER @ATOM 1 N 3.2990 1.4450 -0.2920 N.4 1 UNK 0.2272 2 C 2.9070 2.1860 0.9240 C.3 1 UNK -0.0304 3 C1 2.2500 3.5470 0.6170 C.3 1 UNK 0.0044 4 C2 3.0830 4.3390 -0.4200 C.3 1 UNK 0.0107 5 C3 3.3090 3.4870 -1.6900 C.3 1 UNK -0.0042 6 C4 2.7720 2.0510 -1.5280 C.3 1 UNK -0.0331 7 C5 2.0580 4.3420 1.9240 C.3 1 UNK -0.0570 8 O 1.1130 5.6760 -0.6060 O.co2 1 UNK -0.5495 9 C6 2.3390 5.5680 -0.8790 C.2 1 UNK 0.0455 10 O1 2.9840 6.4490 -1.5100 O.co2 1 UNK -0.5495 11 H 2.9445 0.4913 -0.2204 H 1 UNK 0.2013 12 H1 4.3171 1.4683 -0.3497 H 1 UNK 0.2013 13 H2 3.7818 2.3559 1.5162 H 1 UNK 0.0817 14 H3 2.1830 1.5913 1.4408 H 1 UNK 0.0817 15 H4 1.2857 3.3808 0.1841 H 1 UNK 0.0356 16 H5 4.0061 4.5974 0.0555 H 1 UNK 0.0367 17 H6 4.3586 3.4420 -1.8930 H 1 UNK 0.0323 18 H7 2.7772 3.9488 -2.4955 H 1 UNK 0.0323 19 H8 1.7034 2.0768 -1.4808 H 1 UNK 0.0814 20 H9 3.0875 1.4645 -2.3655 H 1 UNK 0.0814 21 H10 3.0112 4.5206 2.3761 H 1 UNK 0.0234 22 H11 1.4440 3.7800 2.5964 H 1 UNK 0.0234 23 H12 1.5855 5.2771 1.7066 H 1 UNK 0.0234 @BOND 1 1 2 1 2 1 6 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 8 9 ar 10 9 10 ar 11 1 11 1 12 1 12 1 13 2 13 1 14 2 14 1 15 3 15 1 16 4 16 1 17 5 17 1 18 5 18 1 19 6 19 1 20 6 20 1 21 7 21 1 22 7 22 1 23 7 23 1 @MOLECULE FDBF02514 19 19 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.8450 0.0470 -0.1910 C.3 1 UNK -0.0530 2 C1 3.2600 -0.7620 -1.4370 C.3 1 UNK -0.0519 3 C2 2.6780 -2.1860 -1.3370 C.3 1 UNK -0.0374 4 C3 3.1950 -2.9050 -0.0700 C.3 1 UNK 0.0462 5 C4 2.8580 -2.0630 1.1810 C.3 1 UNK -0.0374 6 C5 3.4340 -0.6370 1.0590 C.3 1 UNK -0.0519 7 N 5.7870 -3.2150 -0.2460 N.1 1 UNK -0.1963 8 C6 4.6400 -3.0780 -0.1680 C.1 1 UNK 0.0659 9 H 1.7778 0.0740 -0.1179 H 1 UNK 0.0265 10 H1 3.2130 1.0489 -0.2667 H 1 UNK 0.0265 11 H2 4.3274 -0.8150 -1.4895 H 1 UNK 0.0266 12 H3 2.8850 -0.2825 -2.3170 H 1 UNK 0.0266 13 H4 2.9700 -2.7454 -2.2011 H 1 UNK 0.0278 14 H5 1.6118 -2.1165 -1.2798 H 1 UNK 0.0278 15 H6 2.7245 -3.8624 0.0129 H 1 UNK 0.0454 16 H7 3.2761 -2.5366 2.0446 H 1 UNK 0.0278 17 H8 1.7939 -1.9945 1.2694 H 1 UNK 0.0278 18 H9 3.1761 -0.0719 1.9303 H 1 UNK 0.0266 19 H10 4.4991 -0.6877 0.9707 H 1 UNK 0.0266 @BOND 1 1 2 1 2 1 6 1 3 2 3 1 4 3 4 1 5 4 5 1 6 4 8 1 7 5 6 1 8 7 8 3 9 1 9 1 10 1 10 1 11 2 11 1 12 2 12 1 13 3 13 1 14 3 14 1 15 4 15 1 16 5 16 1 17 5 17 1 18 6 18 1 19 6 19 1 @MOLECULE FDBF02515 24 24 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.6110 0.7020 -1.3920 C.3 1 UNK -0.0379 2 C1 1.1960 1.2980 -1.2630 C.3 1 UNK -0.0642 3 O 1.9860 -0.0990 1.9500 O.2 1 UNK -0.2963 4 C2 2.3560 -0.4430 0.8390 C.2 1 UNK 0.1494 5 C3 3.2530 0.4140 -0.0150 C.3 1 UNK 0.0937 6 C4 4.4810 -0.4280 -0.2480 C.2 1 UNK 0.2233 7 O1 5.5930 0.0560 -0.1100 O.2 1 UNK -0.2751 8 N 4.3150 -1.7230 -0.5940 N.am 1 UNK -0.3141 9 C5 2.9770 -2.2660 -0.7750 C.3 1 UNK 0.0209 10 C6 1.9550 -1.7780 0.2760 C.3 1 UNK 0.0310 11 C7 0.5720 -1.6690 -0.3900 C.3 1 UNK -0.0542 12 H 3.2297 1.3956 -1.9221 H 1 UNK 0.0274 13 H1 2.5288 -0.2272 -1.9162 H 1 UNK 0.0274 14 H2 1.2480 2.2307 -0.7412 H 1 UNK 0.0230 15 H3 0.5715 0.6198 -0.7199 H 1 UNK 0.0230 16 H4 0.7858 1.4574 -2.2383 H 1 UNK 0.0230 17 H5 3.4482 1.3520 0.4613 H 1 UNK 0.0472 18 H6 5.1012 -2.3011 -0.7241 H 1 UNK 0.1487 19 H7 3.0359 -3.3328 -0.7174 H 1 UNK 0.0469 20 H8 2.6297 -1.9241 -1.7276 H 1 UNK 0.0469 21 H9 1.9228 -2.4803 1.0826 H 1 UNK 0.0390 22 H10 0.6178 -0.9644 -1.1940 H 1 UNK 0.0237 23 H11 -0.1465 -1.3405 0.3316 H 1 UNK 0.0237 24 H12 0.2830 -2.6263 -0.7708 H 1 UNK 0.0237 @BOND 1 1 2 1 2 1 5 1 3 9 8 1 4 9 10 1 5 8 6 am 6 11 10 1 7 6 7 2 8 6 5 1 9 5 4 1 10 10 4 1 11 4 3 2 12 1 12 1 13 1 13 1 14 2 14 1 15 2 15 1 16 2 16 1 17 5 17 1 18 8 18 1 19 9 19 1 20 9 20 1 21 10 21 1 22 11 22 1 23 11 23 1 24 11 24 1 @MOLECULE FDBF02516 24 24 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.9860 -0.0990 1.9500 O.2 1 UNK -0.2963 2 C 2.3560 -0.4430 0.8390 C.2 1 UNK 0.1494 3 C1 3.2530 0.4140 -0.0150 C.3 1 UNK 0.0937 4 C2 4.4810 -0.4280 -0.2480 C.2 1 UNK 0.2233 5 O1 5.5930 0.0560 -0.1100 O.2 1 UNK -0.2751 6 N 4.3150 -1.7230 -0.5940 N.am 1 UNK -0.3141 7 C3 2.9770 -2.2660 -0.7750 C.3 1 UNK 0.0209 8 C4 1.9550 -1.7780 0.2760 C.3 1 UNK 0.0310 9 C5 0.5720 -1.6690 -0.3900 C.3 1 UNK -0.0542 10 C6 3.6470 1.7390 0.6820 C.3 1 UNK -0.0379 11 C7 2.4230 2.6060 1.0400 C.3 1 UNK -0.0642 12 H 2.7565 0.6989 -0.9190 H 1 UNK 0.0472 13 H1 5.1012 -2.3011 -0.7241 H 1 UNK 0.1487 14 H2 3.0359 -3.3328 -0.7174 H 1 UNK 0.0469 15 H3 2.6297 -1.9241 -1.7276 H 1 UNK 0.0469 16 H4 1.9228 -2.4803 1.0826 H 1 UNK 0.0390 17 H5 0.6178 -0.9644 -1.1940 H 1 UNK 0.0237 18 H6 -0.1465 -1.3405 0.3316 H 1 UNK 0.0237 19 H7 0.2830 -2.6263 -0.7708 H 1 UNK 0.0237 20 H8 4.2818 2.2964 0.0253 H 1 UNK 0.0274 21 H9 4.1463 1.4896 1.5949 H 1 UNK 0.0274 22 H10 1.9008 2.8727 0.1450 H 1 UNK 0.0230 23 H11 2.7489 3.4936 1.5408 H 1 UNK 0.0230 24 H12 1.7700 2.0532 1.6826 H 1 UNK 0.0230 @BOND 1 7 6 1 2 7 8 1 3 6 4 am 4 9 8 1 5 4 5 2 6 4 3 1 7 3 10 1 8 3 2 1 9 8 2 1 10 10 11 1 11 2 1 2 12 3 12 1 13 6 13 1 14 7 14 1 15 7 15 1 16 8 16 1 17 9 17 1 18 9 18 1 19 9 19 1 20 10 20 1 21 10 21 1 22 11 22 1 23 11 23 1 24 11 24 1 @MOLECULE FDBF02517 18 18 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.9860 -0.0990 1.9500 O.2 1 UNK -0.2966 2 C 2.3560 -0.4430 0.8390 C.2 1 UNK 0.1463 3 C1 3.2530 0.4140 -0.0150 C.3 1 UNK 0.0827 4 C2 4.4810 -0.4280 -0.2480 C.2 1 UNK 0.2202 5 O1 5.5930 0.0560 -0.1100 O.2 1 UNK -0.2754 6 N 4.3150 -1.7230 -0.5940 N.am 1 UNK -0.3143 7 C3 2.9770 -2.2660 -0.7750 C.3 1 UNK 0.0209 8 C4 1.9550 -1.7780 0.2760 C.3 1 UNK 0.0307 9 C5 0.5720 -1.6690 -0.3900 C.3 1 UNK -0.0542 10 H 3.5078 1.3190 0.4958 H 1 UNK 0.0436 11 H1 2.7822 0.7042 -0.9310 H 1 UNK 0.0436 12 H2 5.1012 -2.3011 -0.7241 H 1 UNK 0.1487 13 H3 3.0359 -3.3328 -0.7174 H 1 UNK 0.0469 14 H4 2.6297 -1.9241 -1.7276 H 1 UNK 0.0469 15 H5 1.9228 -2.4803 1.0826 H 1 UNK 0.0390 16 H6 0.6178 -0.9644 -1.1940 H 1 UNK 0.0237 17 H7 -0.1465 -1.3405 0.3316 H 1 UNK 0.0237 18 H8 0.2830 -2.6263 -0.7708 H 1 UNK 0.0237 @BOND 1 1 2 2 2 2 3 1 3 2 8 1 4 3 4 1 5 4 5 2 6 4 6 am 7 6 7 1 8 7 8 1 9 8 9 1 10 3 10 1 11 3 11 1 12 6 12 1 13 7 13 1 14 7 14 1 15 8 15 1 16 9 16 1 17 9 17 1 18 9 18 1 @MOLECULE FDBF02518 21 22 0 0 0 SMALL GASTEIGER @ATOM 1 N 0.4370 -1.3590 0.3750 N.ar 1 UNK -0.2626 2 C -0.3080 -0.2390 0.2380 C.ar 1 UNK 0.0354 3 C1 -1.7010 -0.2240 0.1450 C.ar 1 UNK 0.0037 4 C2 -2.3710 -1.4640 0.1990 C.ar 1 UNK -0.0148 5 C3 -3.7720 -1.4880 0.1090 C.ar 1 UNK -0.0505 6 C4 -4.4950 -0.3020 -0.0320 C.ar 1 UNK -0.0194 7 C5 -3.8300 0.9210 -0.0850 C.ar 1 UNK 0.1207 8 C6 -2.4390 0.9630 0.0030 C.ar 1 UNK -0.0108 9 C7 -1.6170 -2.6350 0.3400 C.ar 1 UNK -0.0359 10 C8 -0.2380 -2.5280 0.4220 C.ar 1 UNK 0.0281 11 O -4.5280 2.0830 -0.2220 O.3 1 UNK -0.4951 12 C9 -4.9420 2.7350 0.9770 C.3 1 UNK 0.0788 13 H 0.1865 0.6660 0.1996 H 1 UNK 0.0836 14 H1 -4.2716 -2.3902 0.1474 H 1 UNK 0.0625 15 H2 -5.5245 -0.3314 -0.0971 H 1 UNK 0.0654 16 H3 -1.9492 1.8705 -0.0364 H 1 UNK 0.0661 17 H4 -2.0780 -3.5574 0.3819 H 1 UNK 0.0639 18 H5 0.3085 -3.3973 0.5256 H 1 UNK 0.0830 19 H6 -5.4764 3.6287 0.7308 H 1 UNK 0.0660 20 H7 -4.0820 2.9837 1.5630 H 1 UNK 0.0660 21 H8 -5.5783 2.0818 1.5368 H 1 UNK 0.0660 @BOND 1 11 7 1 2 11 12 1 3 7 6 ar 4 7 8 ar 5 6 5 ar 6 8 3 ar 7 5 4 ar 8 3 4 ar 9 3 2 ar 10 4 9 ar 11 2 1 ar 12 9 10 ar 13 1 10 ar 14 2 13 1 15 5 14 1 16 6 15 1 17 8 16 1 18 9 17 1 19 10 18 1 20 12 19 1 21 12 20 1 22 12 21 1 @MOLECULE FDBF02519 21 22 0 0 0 SMALL GASTEIGER @ATOM 1 N 0.4370 -1.3590 0.3750 N.ar 1 UNK -0.2626 2 C -0.3080 -0.2390 0.2380 C.ar 1 UNK 0.0353 3 C1 -1.7010 -0.2240 0.1450 C.ar 1 UNK 0.0004 4 C2 -2.3710 -1.4640 0.1990 C.ar 1 UNK -0.0116 5 C3 -3.7720 -1.4880 0.1090 C.ar 1 UNK -0.0122 6 C4 -4.4950 -0.3020 -0.0320 C.ar 1 UNK 0.1207 7 C5 -3.8300 0.9210 -0.0850 C.ar 1 UNK -0.0193 8 C6 -2.4390 0.9630 0.0030 C.ar 1 UNK -0.0491 9 C7 -1.6170 -2.6350 0.3400 C.ar 1 UNK -0.0358 10 C8 -0.2380 -2.5280 0.4220 C.ar 1 UNK 0.0281 11 O -5.8540 -0.3550 -0.1170 O.3 1 UNK -0.4951 12 C9 -6.4180 -0.4790 -1.4210 C.3 1 UNK 0.0788 13 H 0.1865 0.6660 0.1996 H 1 UNK 0.0836 14 H1 -4.2716 -2.3902 0.1474 H 1 UNK 0.0660 15 H2 -4.3670 1.7961 -0.1894 H 1 UNK 0.0654 16 H3 -1.9492 1.8705 -0.0364 H 1 UNK 0.0625 17 H4 -2.0780 -3.5574 0.3819 H 1 UNK 0.0639 18 H5 0.3085 -3.3973 0.5256 H 1 UNK 0.0830 19 H6 -7.4850 -0.5093 -1.3467 H 1 UNK 0.0660 20 H7 -6.0665 -1.3807 -1.8774 H 1 UNK 0.0660 21 H8 -6.1256 0.3600 -2.0173 H 1 UNK 0.0660 @BOND 1 12 11 1 2 11 6 1 3 7 6 ar 4 7 8 ar 5 6 5 ar 6 8 3 ar 7 5 4 ar 8 3 4 ar 9 3 2 ar 10 4 9 ar 11 2 1 ar 12 9 10 ar 13 1 10 ar 14 2 13 1 15 5 14 1 16 7 15 1 17 8 16 1 18 9 17 1 19 10 18 1 20 12 19 1 21 12 20 1 22 12 21 1 @MOLECULE FDBF02520 20 21 0 0 0 SMALL GASTEIGER @ATOM 1 N 0.4370 -1.3590 0.3750 N.ar 1 UNK -0.2595 2 C -0.3080 -0.2390 0.2380 C.ar 1 UNK 0.0459 3 C1 -1.7010 -0.2240 0.1450 C.ar 1 UNK 0.0031 4 C2 -2.3710 -1.4640 0.1990 C.ar 1 UNK -0.0148 5 C3 -3.7720 -1.4880 0.1090 C.ar 1 UNK -0.0539 6 C4 -4.4950 -0.3020 -0.0320 C.ar 1 UNK -0.0612 7 C5 -3.8300 0.9210 -0.0850 C.ar 1 UNK -0.0611 8 C6 -2.4390 0.9630 0.0030 C.ar 1 UNK -0.0523 9 C7 -1.6170 -2.6350 0.3400 C.ar 1 UNK -0.0359 10 C8 -0.2380 -2.5280 0.4220 C.ar 1 UNK 0.0285 11 C9 0.4870 1.0270 0.1900 C.3 1 UNK -0.0218 12 H -4.2716 -2.3902 0.1474 H 1 UNK 0.0624 13 H1 -5.5245 -0.3314 -0.0971 H 1 UNK 0.0618 14 H2 -4.3670 1.7961 -0.1894 H 1 UNK 0.0618 15 H3 -1.9492 1.8705 -0.0364 H 1 UNK 0.0624 16 H4 -2.0780 -3.5574 0.3819 H 1 UNK 0.0639 17 H5 0.3085 -3.3973 0.5256 H 1 UNK 0.0830 18 H6 -0.1754 1.8602 0.0810 H 1 UNK 0.0293 19 H7 1.1593 0.9947 -0.6418 H 1 UNK 0.0293 20 H8 1.0458 1.1318 1.0964 H 1 UNK 0.0293 @BOND 1 7 6 ar 2 7 8 ar 3 6 5 ar 4 8 3 ar 5 5 4 ar 6 3 4 ar 7 3 2 ar 8 11 2 1 9 4 9 ar 10 2 1 ar 11 9 10 ar 12 1 10 ar 13 5 12 1 14 6 13 1 15 7 14 1 16 8 15 1 17 9 16 1 18 10 17 1 19 11 18 1 20 11 19 1 21 11 20 1 @MOLECULE FDBF02521 25 26 0 0 0 SMALL GASTEIGER @ATOM 1 N 0.4370 -1.3590 0.3750 N.ar 1 UNK -0.2626 2 C -0.3080 -0.2390 0.2380 C.ar 1 UNK 0.0354 3 C1 -1.7010 -0.2240 0.1450 C.ar 1 UNK 0.0039 4 C2 -2.3710 -1.4640 0.1990 C.ar 1 UNK -0.0113 5 C3 -3.7720 -1.4880 0.1090 C.ar 1 UNK -0.0085 6 C4 -4.4950 -0.3020 -0.0320 C.ar 1 UNK 0.1621 7 C5 -3.8300 0.9210 -0.0850 C.ar 1 UNK 0.1621 8 C6 -2.4390 0.9630 0.0030 C.ar 1 UNK -0.0071 9 C7 -1.6170 -2.6350 0.3400 C.ar 1 UNK -0.0358 10 C8 -0.2380 -2.5280 0.4220 C.ar 1 UNK 0.0281 11 O -4.5280 2.0830 -0.2220 O.3 1 UNK -0.4914 12 C9 -4.9420 2.7350 0.9770 C.3 1 UNK 0.0790 13 O1 -5.8540 -0.3550 -0.1170 O.3 1 UNK -0.4914 14 C10 -6.4180 -0.4790 -1.4210 C.3 1 UNK 0.0790 15 H 0.1865 0.6660 0.1996 H 1 UNK 0.0836 16 H1 -4.2716 -2.3902 0.1474 H 1 UNK 0.0661 17 H2 -1.9492 1.8705 -0.0364 H 1 UNK 0.0662 18 H3 -2.0780 -3.5574 0.3819 H 1 UNK 0.0639 19 H4 0.3085 -3.3973 0.5256 H 1 UNK 0.0830 20 H5 -5.4764 3.6287 0.7308 H 1 UNK 0.0660 21 H6 -4.0820 2.9837 1.5630 H 1 UNK 0.0660 22 H7 -5.5783 2.0818 1.5368 H 1 UNK 0.0660 23 H8 -7.4850 -0.5093 -1.3467 H 1 UNK 0.0660 24 H9 -6.0665 -1.3807 -1.8774 H 1 UNK 0.0660 25 H10 -6.1256 0.3600 -2.0173 H 1 UNK 0.0660 @BOND 1 14 13 1 2 11 7 1 3 11 12 1 4 13 6 1 5 7 6 ar 6 7 8 ar 7 6 5 ar 8 8 3 ar 9 5 4 ar 10 3 4 ar 11 3 2 ar 12 4 9 ar 13 2 1 ar 14 9 10 ar 15 1 10 ar 16 2 15 1 17 5 16 1 18 8 17 1 19 9 18 1 20 10 19 1 21 12 20 1 22 12 21 1 23 12 22 1 24 14 23 1 25 14 24 1 26 14 25 1 @MOLECULE FDBF02522 24 25 0 0 0 SMALL GASTEIGER @ATOM 1 N 0.4370 -1.3590 0.3750 N.ar 1 UNK -0.2595 2 C -0.3080 -0.2390 0.2380 C.ar 1 UNK 0.0460 3 C1 -1.7010 -0.2240 0.1450 C.ar 1 UNK 0.0066 4 C2 -2.3710 -1.4640 0.1990 C.ar 1 UNK -0.0145 5 C3 -3.7720 -1.4880 0.1090 C.ar 1 UNK -0.0505 6 C4 -4.4950 -0.3020 -0.0320 C.ar 1 UNK -0.0194 7 C5 -3.8300 0.9210 -0.0850 C.ar 1 UNK 0.1207 8 C6 -2.4390 0.9630 0.0030 C.ar 1 UNK -0.0105 9 C7 -1.6170 -2.6350 0.3400 C.ar 1 UNK -0.0359 10 C8 -0.2380 -2.5280 0.4220 C.ar 1 UNK 0.0285 11 C9 0.4870 1.0270 0.1900 C.3 1 UNK -0.0218 12 O -4.5280 2.0830 -0.2220 O.3 1 UNK -0.4951 13 C10 -4.9420 2.7350 0.9770 C.3 1 UNK 0.0788 14 H -4.2716 -2.3902 0.1474 H 1 UNK 0.0625 15 H1 -5.5245 -0.3314 -0.0971 H 1 UNK 0.0654 16 H2 -1.9492 1.8705 -0.0364 H 1 UNK 0.0661 17 H3 -2.0780 -3.5574 0.3819 H 1 UNK 0.0639 18 H4 0.3085 -3.3973 0.5256 H 1 UNK 0.0830 19 H5 -0.1754 1.8602 0.0810 H 1 UNK 0.0293 20 H6 1.1593 0.9947 -0.6418 H 1 UNK 0.0293 21 H7 1.0458 1.1318 1.0964 H 1 UNK 0.0293 22 H8 -5.4764 3.6287 0.7308 H 1 UNK 0.0660 23 H9 -4.0820 2.9837 1.5630 H 1 UNK 0.0660 24 H10 -5.5783 2.0818 1.5368 H 1 UNK 0.0660 @BOND 1 12 7 1 2 12 13 1 3 7 6 ar 4 7 8 ar 5 6 5 ar 6 8 3 ar 7 5 4 ar 8 3 4 ar 9 3 2 ar 10 11 2 1 11 4 9 ar 12 2 1 ar 13 9 10 ar 14 1 10 ar 15 5 14 1 16 6 15 1 17 8 16 1 18 9 17 1 19 10 18 1 20 11 19 1 21 11 20 1 22 11 21 1 23 13 22 1 24 13 23 1 25 13 24 1 @MOLECULE FDBF02523 24 25 0 0 0 SMALL GASTEIGER @ATOM 1 N 0.4370 -1.3590 0.3750 N.ar 1 UNK -0.2595 2 C -0.3080 -0.2390 0.2380 C.ar 1 UNK 0.0459 3 C1 -1.7010 -0.2240 0.1450 C.ar 1 UNK 0.0034 4 C2 -2.3710 -1.4640 0.1990 C.ar 1 UNK -0.0113 5 C3 -3.7720 -1.4880 0.1090 C.ar 1 UNK -0.0121 6 C4 -4.4950 -0.3020 -0.0320 C.ar 1 UNK 0.1207 7 C5 -3.8300 0.9210 -0.0850 C.ar 1 UNK -0.0193 8 C6 -2.4390 0.9630 0.0030 C.ar 1 UNK -0.0489 9 C7 -1.6170 -2.6350 0.3400 C.ar 1 UNK -0.0357 10 C8 -0.2380 -2.5280 0.4220 C.ar 1 UNK 0.0285 11 C9 0.4870 1.0270 0.1900 C.3 1 UNK -0.0218 12 O -5.8540 -0.3550 -0.1170 O.3 1 UNK -0.4951 13 C10 -6.4180 -0.4790 -1.4210 C.3 1 UNK 0.0788 14 H -4.2716 -2.3902 0.1474 H 1 UNK 0.0660 15 H1 -4.3670 1.7961 -0.1894 H 1 UNK 0.0654 16 H2 -1.9492 1.8705 -0.0364 H 1 UNK 0.0625 17 H3 -2.0780 -3.5574 0.3819 H 1 UNK 0.0639 18 H4 0.3085 -3.3973 0.5256 H 1 UNK 0.0830 19 H5 -0.1754 1.8602 0.0810 H 1 UNK 0.0293 20 H6 1.1593 0.9947 -0.6418 H 1 UNK 0.0293 21 H7 1.0458 1.1318 1.0964 H 1 UNK 0.0293 22 H8 -7.4850 -0.5093 -1.3467 H 1 UNK 0.0660 23 H9 -6.0665 -1.3807 -1.8774 H 1 UNK 0.0660 24 H10 -6.1256 0.3600 -2.0173 H 1 UNK 0.0660 @BOND 1 13 12 1 2 12 6 1 3 7 6 ar 4 7 8 ar 5 6 5 ar 6 8 3 ar 7 5 4 ar 8 3 4 ar 9 3 2 ar 10 11 2 1 11 4 9 ar 12 2 1 ar 13 9 10 ar 14 1 10 ar 15 5 14 1 16 7 15 1 17 8 16 1 18 9 17 1 19 10 18 1 20 11 19 1 21 11 20 1 22 11 21 1 23 13 22 1 24 13 23 1 25 13 24 1 @MOLECULE FDBF02524 28 29 0 0 0 SMALL GASTEIGER @ATOM 1 N 0.4370 -1.3590 0.3750 N.ar 1 UNK -0.2595 2 C -0.3080 -0.2390 0.2380 C.ar 1 UNK 0.0460 3 C1 -1.7010 -0.2240 0.1450 C.ar 1 UNK 0.0068 4 C2 -2.3710 -1.4640 0.1990 C.ar 1 UNK -0.0111 5 C3 -3.7720 -1.4880 0.1090 C.ar 1 UNK -0.0085 6 C4 -4.4950 -0.3020 -0.0320 C.ar 1 UNK 0.1621 7 C5 -3.8300 0.9210 -0.0850 C.ar 1 UNK 0.1621 8 C6 -2.4390 0.9630 0.0030 C.ar 1 UNK -0.0069 9 C7 -1.6170 -2.6350 0.3400 C.ar 1 UNK -0.0357 10 C8 -0.2380 -2.5280 0.4220 C.ar 1 UNK 0.0285 11 C9 0.4870 1.0270 0.1900 C.3 1 UNK -0.0218 12 O -4.5280 2.0830 -0.2220 O.3 1 UNK -0.4914 13 C10 -4.9420 2.7350 0.9770 C.3 1 UNK 0.0790 14 O1 -5.8540 -0.3550 -0.1170 O.3 1 UNK -0.4914 15 C11 -6.4180 -0.4790 -1.4210 C.3 1 UNK 0.0790 16 H -4.2716 -2.3902 0.1474 H 1 UNK 0.0661 17 H1 -1.9492 1.8705 -0.0364 H 1 UNK 0.0662 18 H2 -2.0780 -3.5574 0.3819 H 1 UNK 0.0639 19 H3 0.3085 -3.3973 0.5256 H 1 UNK 0.0830 20 H4 -0.1754 1.8602 0.0810 H 1 UNK 0.0293 21 H5 1.1593 0.9947 -0.6418 H 1 UNK 0.0293 22 H6 1.0458 1.1318 1.0964 H 1 UNK 0.0293 23 H7 -5.4764 3.6287 0.7308 H 1 UNK 0.0660 24 H8 -4.0820 2.9837 1.5630 H 1 UNK 0.0660 25 H9 -5.5783 2.0818 1.5368 H 1 UNK 0.0660 26 H10 -7.4850 -0.5093 -1.3467 H 1 UNK 0.0660 27 H11 -6.0665 -1.3807 -1.8774 H 1 UNK 0.0660 28 H12 -6.1256 0.3600 -2.0173 H 1 UNK 0.0660 @BOND 1 15 14 1 2 12 7 1 3 12 13 1 4 14 6 1 5 7 6 ar 6 7 8 ar 7 6 5 ar 8 8 3 ar 9 5 4 ar 10 3 4 ar 11 3 2 ar 12 11 2 1 13 4 9 ar 14 2 1 ar 15 9 10 ar 16 1 10 ar 17 5 16 1 18 8 17 1 19 9 18 1 20 10 19 1 21 11 20 1 22 11 21 1 23 11 22 1 24 13 23 1 25 13 24 1 26 13 25 1 27 15 26 1 28 15 27 1 29 15 28 1 @MOLECULE FDBF02525 17 18 0 0 0 SMALL GASTEIGER @ATOM 1 N 0.4370 -1.3590 0.3750 N.ar 1 UNK -0.2626 2 C -0.3080 -0.2390 0.2380 C.ar 1 UNK 0.0352 3 C1 -1.7010 -0.2240 0.1450 C.ar 1 UNK 0.0002 4 C2 -2.3710 -1.4640 0.1990 C.ar 1 UNK -0.0150 5 C3 -3.7720 -1.4880 0.1090 C.ar 1 UNK -0.0539 6 C4 -4.4950 -0.3020 -0.0320 C.ar 1 UNK -0.0612 7 C5 -3.8300 0.9210 -0.0850 C.ar 1 UNK -0.0611 8 C6 -2.4390 0.9630 0.0030 C.ar 1 UNK -0.0526 9 C7 -1.6170 -2.6350 0.3400 C.ar 1 UNK -0.0359 10 C8 -0.2380 -2.5280 0.4220 C.ar 1 UNK 0.0281 11 H 0.1865 0.6660 0.1996 H 1 UNK 0.0836 12 H1 -4.2716 -2.3902 0.1474 H 1 UNK 0.0624 13 H2 -5.5245 -0.3314 -0.0971 H 1 UNK 0.0618 14 H3 -4.3670 1.7961 -0.1894 H 1 UNK 0.0618 15 H4 -1.9492 1.8705 -0.0364 H 1 UNK 0.0624 16 H5 -2.0780 -3.5574 0.3819 H 1 UNK 0.0639 17 H6 0.3085 -3.3973 0.5256 H 1 UNK 0.0830 @BOND 1 1 2 ar 2 1 10 ar 3 2 3 ar 4 3 4 ar 5 3 8 ar 6 4 5 ar 7 4 9 ar 8 5 6 ar 9 6 7 ar 10 7 8 ar 11 9 10 ar 12 2 11 1 13 5 12 1 14 6 13 1 15 7 14 1 16 8 15 1 17 9 16 1 18 10 17 1 @MOLECULE FDBF02526 28 30 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.3540 -0.6990 -1.0990 C.3 1 UNK 0.0050 2 S -0.5200 3.7930 -0.5080 S.3 1 UNK -0.2015 3 C1 -1.7690 2.4280 -0.5100 C.3 1 UNK 0.0171 4 C2 -1.1380 1.1740 0.1280 C.3 1 UNK 0.0573 5 N -1.1540 0.0580 -0.8120 N.am 1 UNK -0.2828 6 C3 0.0780 -0.0630 -1.4900 C.2 1 UNK 0.3026 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 -0.2938 9 C4 0.3610 1.4060 0.3350 C.3 1 UNK 0.0524 10 C5 0.5900 2.8770 0.6030 C.3 1 UNK 0.0056 11 C6 -2.9830 2.9500 0.2580 C.3 1 UNK -0.0394 12 C7 -2.4450 3.7870 1.4060 C.3 1 UNK -0.0437 13 C8 -1.4270 4.7250 0.7800 C.3 1 UNK -0.0146 14 H -2.1308 -1.4643 -1.8127 H 1 UNK 0.0429 15 H1 -3.1009 -0.0454 -1.4988 H 1 UNK 0.0429 16 H2 -2.7173 -1.1468 -0.1977 H 1 UNK 0.0429 17 H3 -2.0799 2.1428 -1.4933 H 1 UNK 0.0423 18 H4 -1.6831 0.9790 1.0278 H 1 UNK 0.0530 19 H5 1.8558 1.0810 -1.2084 H 1 UNK 0.1506 20 H6 0.8101 0.9317 1.1825 H 1 UNK 0.0525 21 H7 0.3610 3.1055 1.6229 H 1 UNK 0.0387 22 H8 1.6117 3.1440 0.4303 H 1 UNK 0.0387 23 H9 -3.5598 2.1321 0.6364 H 1 UNK 0.0276 24 H10 -3.6200 3.5302 -0.3764 H 1 UNK 0.0276 25 H11 -1.9775 3.1619 2.1379 H 1 UNK 0.0273 26 H12 -3.2242 4.3228 1.9067 H 1 UNK 0.0273 27 H13 -1.9269 5.5619 0.3389 H 1 UNK 0.0369 28 H14 -0.7490 5.0889 1.5236 H 1 UNK 0.0369 @BOND 1 7 6 2 2 6 8 am 3 6 5 am 4 1 5 1 5 8 9 1 6 5 4 1 7 3 2 1 8 3 4 1 9 3 11 1 10 2 10 1 11 2 13 1 12 4 9 1 13 11 12 1 14 9 10 1 15 13 12 1 16 1 14 1 17 1 15 1 18 1 16 1 19 3 17 1 20 4 18 1 21 8 19 1 22 9 20 1 23 10 21 1 24 10 22 1 25 11 23 1 26 11 24 1 27 12 25 1 28 12 26 1 29 13 27 1 30 13 28 1 @MOLECULE FDBF02527 28 30 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.3700 0.9740 -1.1800 C.3 1 UNK 0.0050 2 S -0.5200 3.7930 -0.5080 S.3 1 UNK -0.2015 3 C1 -1.7690 2.4280 -0.5100 C.3 1 UNK 0.0169 4 C2 -1.1380 1.1740 0.1280 C.3 1 UNK 0.0549 5 N -1.1540 0.0580 -0.8120 N.am 1 UNK -0.2936 6 C3 0.0780 -0.0630 -1.4900 C.2 1 UNK 0.3026 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 -0.2831 9 C4 0.3610 1.4060 0.3350 C.3 1 UNK 0.0548 10 C5 0.5900 2.8770 0.6030 C.3 1 UNK 0.0058 11 C6 -2.9830 2.9500 0.2580 C.3 1 UNK -0.0394 12 C7 -2.4450 3.7870 1.4060 C.3 1 UNK -0.0437 13 C8 -1.4270 4.7250 0.7800 C.3 1 UNK -0.0146 14 H 2.5743 0.4903 -2.1123 H 1 UNK 0.0429 15 H1 2.9464 0.5132 -0.4053 H 1 UNK 0.0429 16 H2 2.6307 2.0094 -1.2507 H 1 UNK 0.0429 17 H3 -2.0799 2.1428 -1.4933 H 1 UNK 0.0423 18 H4 -1.6831 0.9790 1.0278 H 1 UNK 0.0528 19 H5 -1.9264 -0.5354 -0.9552 H 1 UNK 0.1506 20 H6 0.8101 0.9317 1.1825 H 1 UNK 0.0527 21 H7 0.3610 3.1055 1.6229 H 1 UNK 0.0387 22 H8 1.6117 3.1440 0.4303 H 1 UNK 0.0387 23 H9 -3.5598 2.1321 0.6364 H 1 UNK 0.0276 24 H10 -3.6200 3.5302 -0.3764 H 1 UNK 0.0276 25 H11 -1.9775 3.1619 2.1379 H 1 UNK 0.0273 26 H12 -3.2242 4.3228 1.9067 H 1 UNK 0.0273 27 H13 -1.9269 5.5619 0.3389 H 1 UNK 0.0369 28 H14 -0.7490 5.0889 1.5236 H 1 UNK 0.0369 @BOND 1 7 6 2 2 6 8 am 3 6 5 am 4 1 8 1 5 8 9 1 6 5 4 1 7 3 2 1 8 3 4 1 9 3 11 1 10 2 10 1 11 2 13 1 12 4 9 1 13 11 12 1 14 9 10 1 15 13 12 1 16 1 14 1 17 1 15 1 18 1 16 1 19 3 17 1 20 4 18 1 21 5 19 1 22 9 20 1 23 10 21 1 24 10 22 1 25 11 23 1 26 11 24 1 27 12 25 1 28 12 26 1 29 13 27 1 30 13 28 1 @MOLECULE FDBF02528 31 33 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.3700 0.9740 -1.1800 C.3 1 UNK 0.0050 2 C1 -2.3540 -0.6990 -1.0990 C.3 1 UNK 0.0050 3 S -0.5200 3.7930 -0.5080 S.3 1 UNK -0.2015 4 C2 -1.7690 2.4280 -0.5100 C.3 1 UNK 0.0171 5 C3 -1.1380 1.1740 0.1280 C.3 1 UNK 0.0575 6 N -1.1540 0.0580 -0.8120 N.am 1 UNK -0.2827 7 C4 0.0780 -0.0630 -1.4900 C.2 1 UNK 0.3049 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 -0.2829 10 C5 0.3610 1.4060 0.3350 C.3 1 UNK 0.0550 11 C6 0.5900 2.8770 0.6030 C.3 1 UNK 0.0058 12 C7 -2.9830 2.9500 0.2580 C.3 1 UNK -0.0394 13 C8 -2.4450 3.7870 1.4060 C.3 1 UNK -0.0437 14 C9 -1.4270 4.7250 0.7800 C.3 1 UNK -0.0146 15 H 2.5743 0.4903 -2.1123 H 1 UNK 0.0429 16 H1 2.9464 0.5132 -0.4053 H 1 UNK 0.0429 17 H2 2.6307 2.0094 -1.2507 H 1 UNK 0.0429 18 H3 -2.1308 -1.4643 -1.8127 H 1 UNK 0.0429 19 H4 -3.1009 -0.0454 -1.4988 H 1 UNK 0.0429 20 H5 -2.7173 -1.1468 -0.1977 H 1 UNK 0.0429 21 H6 -2.0799 2.1428 -1.4933 H 1 UNK 0.0423 22 H7 -1.6831 0.9790 1.0278 H 1 UNK 0.0530 23 H8 0.8101 0.9317 1.1825 H 1 UNK 0.0527 24 H9 0.3610 3.1055 1.6229 H 1 UNK 0.0387 25 H10 1.6117 3.1440 0.4303 H 1 UNK 0.0387 26 H11 -3.5598 2.1321 0.6364 H 1 UNK 0.0276 27 H12 -3.6200 3.5302 -0.3764 H 1 UNK 0.0276 28 H13 -1.9775 3.1619 2.1379 H 1 UNK 0.0273 29 H14 -3.2242 4.3228 1.9067 H 1 UNK 0.0273 30 H15 -1.9269 5.5619 0.3389 H 1 UNK 0.0369 31 H16 -0.7490 5.0889 1.5236 H 1 UNK 0.0369 @BOND 1 8 7 2 2 7 9 am 3 7 6 am 4 1 9 1 5 2 6 1 6 9 10 1 7 6 5 1 8 4 3 1 9 4 5 1 10 4 12 1 11 3 11 1 12 3 14 1 13 5 10 1 14 12 13 1 15 10 11 1 16 14 13 1 17 1 15 1 18 1 16 1 19 1 17 1 20 2 18 1 21 2 19 1 22 2 20 1 23 4 21 1 24 5 22 1 25 10 23 1 26 11 24 1 27 11 25 1 28 12 26 1 29 12 27 1 30 13 28 1 31 13 29 1 32 14 30 1 33 14 31 1 @MOLECULE FDBF02529 38 41 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.4150 -1.9750 -0.3030 C.ar 1 UNK -0.0300 2 C1 -1.8650 -3.1360 -0.8280 C.ar 1 UNK -0.0571 3 C2 -1.9220 -4.3180 -0.0900 C.ar 1 UNK -0.0615 4 C3 -2.5300 -4.3280 1.1650 C.ar 1 UNK -0.0617 5 C4 -3.0800 -3.1550 1.6830 C.ar 1 UNK -0.0615 6 C5 -3.0220 -1.9730 0.9450 C.ar 1 UNK -0.0571 7 C6 -2.3540 -0.6990 -1.0990 C.3 1 UNK 0.0416 8 S -0.5200 3.7930 -0.5080 S.3 1 UNK -0.2015 9 C7 -1.7690 2.4280 -0.5100 C.3 1 UNK 0.0171 10 C8 -1.1380 1.1740 0.1280 C.3 1 UNK 0.0580 11 N -1.1540 0.0580 -0.8120 N.am 1 UNK -0.2755 12 C9 0.0780 -0.0630 -1.4900 C.2 1 UNK 0.3031 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 -0.2938 15 C10 0.3610 1.4060 0.3350 C.3 1 UNK 0.0524 16 C11 0.5900 2.8770 0.6030 C.3 1 UNK 0.0056 17 C12 -2.9830 2.9500 0.2580 C.3 1 UNK -0.0394 18 C13 -2.4450 3.7870 1.4060 C.3 1 UNK -0.0437 19 C14 -1.4270 4.7250 0.7800 C.3 1 UNK -0.0146 20 H -1.4171 -3.1248 -1.7577 H 1 UNK 0.0621 21 H1 -1.5142 -5.1853 -0.4727 H 1 UNK 0.0618 22 H2 -2.5731 -5.2029 1.7106 H 1 UNK 0.0618 23 H3 -3.5296 -3.1620 2.6119 H 1 UNK 0.0618 24 H4 -3.4276 -1.1031 1.3242 H 1 UNK 0.0621 25 H5 -2.3701 -0.9402 -2.1413 H 1 UNK 0.0514 26 H6 -3.1978 -0.0987 -0.8295 H 1 UNK 0.0514 27 H7 -2.0799 2.1428 -1.4933 H 1 UNK 0.0423 28 H8 -1.6831 0.9790 1.0278 H 1 UNK 0.0530 29 H9 1.8558 1.0810 -1.2084 H 1 UNK 0.1506 30 H10 0.8101 0.9317 1.1825 H 1 UNK 0.0525 31 H11 0.3610 3.1055 1.6229 H 1 UNK 0.0387 32 H12 1.6117 3.1440 0.4303 H 1 UNK 0.0387 33 H13 -3.5598 2.1321 0.6364 H 1 UNK 0.0276 34 H14 -3.6200 3.5302 -0.3764 H 1 UNK 0.0276 35 H15 -1.9775 3.1619 2.1379 H 1 UNK 0.0273 36 H16 -3.2242 4.3228 1.9067 H 1 UNK 0.0273 37 H17 -1.9269 5.5619 0.3389 H 1 UNK 0.0369 38 H18 -0.7490 5.0889 1.5236 H 1 UNK 0.0369 @BOND 1 13 12 2 2 12 14 am 3 12 11 am 4 7 11 1 5 7 1 1 6 14 15 1 7 2 1 ar 8 2 3 ar 9 11 10 1 10 9 8 1 11 9 10 1 12 9 17 1 13 8 16 1 14 8 19 1 15 1 6 ar 16 3 4 ar 17 10 15 1 18 17 18 1 19 15 16 1 20 19 18 1 21 6 5 ar 22 4 5 ar 23 2 20 1 24 3 21 1 25 4 22 1 26 5 23 1 27 6 24 1 28 7 25 1 29 7 26 1 30 9 27 1 31 10 28 1 32 14 29 1 33 15 30 1 34 16 31 1 35 16 32 1 36 17 33 1 37 17 34 1 38 18 35 1 39 18 36 1 40 19 37 1 41 19 38 1 @MOLECULE FDBF02530 38 41 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.3700 0.9740 -1.1800 C.3 1 UNK 0.0416 2 S -0.5200 3.7930 -0.5080 S.3 1 UNK -0.2015 3 C1 -1.7690 2.4280 -0.5100 C.3 1 UNK 0.0169 4 C2 -1.1380 1.1740 0.1280 C.3 1 UNK 0.0550 5 N -1.1540 0.0580 -0.8120 N.am 1 UNK -0.2935 6 C3 0.0780 -0.0630 -1.4900 C.2 1 UNK 0.3031 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 -0.2757 9 C4 0.3610 1.4060 0.3350 C.3 1 UNK 0.0554 10 C5 0.5900 2.8770 0.6030 C.3 1 UNK 0.0058 11 C6 -2.9830 2.9500 0.2580 C.3 1 UNK -0.0394 12 C7 -2.4450 3.7870 1.4060 C.3 1 UNK -0.0437 13 C8 -1.4270 4.7250 0.7800 C.3 1 UNK -0.0146 14 C9 3.2130 0.0700 -0.3210 C.ar 1 UNK -0.0300 15 C10 3.7010 0.5390 0.8910 C.ar 1 UNK -0.0571 16 C11 4.4830 -0.2980 1.6870 C.ar 1 UNK -0.0615 17 C12 4.7690 -1.5960 1.2620 C.ar 1 UNK -0.0617 18 C13 4.2740 -2.0560 0.0420 C.ar 1 UNK -0.0615 19 C14 3.4920 -1.2190 -0.7530 C.ar 1 UNK -0.0571 20 H 2.6728 1.9873 -1.0173 H 1 UNK 0.0514 21 H1 2.5121 0.6887 -2.2014 H 1 UNK 0.0514 22 H2 -2.0799 2.1428 -1.4933 H 1 UNK 0.0423 23 H3 -1.6831 0.9790 1.0278 H 1 UNK 0.0528 24 H4 -1.9264 -0.5354 -0.9552 H 1 UNK 0.1506 25 H5 0.8101 0.9317 1.1825 H 1 UNK 0.0527 26 H6 0.3610 3.1055 1.6229 H 1 UNK 0.0387 27 H7 1.6117 3.1440 0.4303 H 1 UNK 0.0387 28 H8 -3.5598 2.1321 0.6364 H 1 UNK 0.0276 29 H9 -3.6200 3.5302 -0.3764 H 1 UNK 0.0276 30 H10 -1.9775 3.1619 2.1379 H 1 UNK 0.0273 31 H11 -3.2242 4.3228 1.9067 H 1 UNK 0.0273 32 H12 -1.9269 5.5619 0.3389 H 1 UNK 0.0369 33 H13 -0.7490 5.0889 1.5236 H 1 UNK 0.0369 34 H14 3.4868 1.4998 1.2008 H 1 UNK 0.0621 35 H15 4.8498 0.0424 2.5896 H 1 UNK 0.0618 36 H16 5.3471 -2.2159 1.8507 H 1 UNK 0.0618 37 H17 4.4865 -3.0157 -0.2723 H 1 UNK 0.0618 38 H18 3.1233 -1.5556 -1.6562 H 1 UNK 0.0621 @BOND 1 7 6 2 2 6 8 am 3 6 5 am 4 1 8 1 5 1 14 1 6 8 9 1 7 5 4 1 8 19 14 ar 9 19 18 ar 10 3 2 1 11 3 4 1 12 3 11 1 13 2 10 1 14 2 13 1 15 14 15 ar 16 18 17 ar 17 4 9 1 18 11 12 1 19 9 10 1 20 13 12 1 21 15 16 ar 22 17 16 ar 23 1 20 1 24 1 21 1 25 3 22 1 26 4 23 1 27 5 24 1 28 9 25 1 29 10 26 1 30 10 27 1 31 11 28 1 32 11 29 1 33 12 30 1 34 12 31 1 35 13 32 1 36 13 33 1 37 15 34 1 38 16 35 1 39 17 36 1 40 18 37 1 41 19 38 1 @MOLECULE FDBF02531 41 44 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.4150 -1.9750 -0.3030 C.ar 1 UNK -0.0300 2 C1 -1.8650 -3.1360 -0.8280 C.ar 1 UNK -0.0571 3 C2 -1.9220 -4.3180 -0.0900 C.ar 1 UNK -0.0615 4 C3 -2.5300 -4.3280 1.1650 C.ar 1 UNK -0.0617 5 C4 -3.0800 -3.1550 1.6830 C.ar 1 UNK -0.0615 6 C5 -3.0220 -1.9730 0.9450 C.ar 1 UNK -0.0571 7 C6 2.3700 0.9740 -1.1800 C.3 1 UNK 0.0050 8 C7 -2.3540 -0.6990 -1.0990 C.3 1 UNK 0.0416 9 S -0.5200 3.7930 -0.5080 S.3 1 UNK -0.2015 10 C8 -1.7690 2.4280 -0.5100 C.3 1 UNK 0.0171 11 C9 -1.1380 1.1740 0.1280 C.3 1 UNK 0.0582 12 N -1.1540 0.0580 -0.8120 N.am 1 UNK -0.2753 13 C10 0.0780 -0.0630 -1.4900 C.2 1 UNK 0.3055 14 O 0.3330 -0.8170 -2.4210 O.2 1 UNK -0.2524 15 N1 0.9600 0.8510 -0.8710 N.am 1 UNK -0.2829 16 C11 0.3610 1.4060 0.3350 C.3 1 UNK 0.0550 17 C12 0.5900 2.8770 0.6030 C.3 1 UNK 0.0058 18 C13 -2.9830 2.9500 0.2580 C.3 1 UNK -0.0394 19 C14 -2.4450 3.7870 1.4060 C.3 1 UNK -0.0437 20 C15 -1.4270 4.7250 0.7800 C.3 1 UNK -0.0146 21 H -1.4171 -3.1248 -1.7577 H 1 UNK 0.0621 22 H1 -1.5142 -5.1853 -0.4727 H 1 UNK 0.0618 23 H2 -2.5731 -5.2029 1.7106 H 1 UNK 0.0618 24 H3 -3.5296 -3.1620 2.6119 H 1 UNK 0.0618 25 H4 -3.4276 -1.1031 1.3242 H 1 UNK 0.0621 26 H5 2.5743 0.4903 -2.1123 H 1 UNK 0.0429 27 H6 2.9464 0.5132 -0.4053 H 1 UNK 0.0429 28 H7 2.6307 2.0094 -1.2507 H 1 UNK 0.0429 29 H8 -2.3701 -0.9402 -2.1413 H 1 UNK 0.0514 30 H9 -3.1978 -0.0987 -0.8295 H 1 UNK 0.0514 31 H10 -2.0799 2.1428 -1.4933 H 1 UNK 0.0423 32 H11 -1.6831 0.9790 1.0278 H 1 UNK 0.0530 33 H12 0.8101 0.9317 1.1825 H 1 UNK 0.0527 34 H13 0.3610 3.1055 1.6229 H 1 UNK 0.0387 35 H14 1.6117 3.1440 0.4303 H 1 UNK 0.0387 36 H15 -3.5598 2.1321 0.6364 H 1 UNK 0.0276 37 H16 -3.6200 3.5302 -0.3764 H 1 UNK 0.0276 38 H17 -1.9775 3.1619 2.1379 H 1 UNK 0.0273 39 H18 -3.2242 4.3228 1.9067 H 1 UNK 0.0273 40 H19 -1.9269 5.5619 0.3389 H 1 UNK 0.0369 41 H20 -0.7490 5.0889 1.5236 H 1 UNK 0.0369 @BOND 1 14 13 2 2 13 15 am 3 13 12 am 4 7 15 1 5 8 12 1 6 8 1 1 7 15 16 1 8 2 1 ar 9 2 3 ar 10 12 11 1 11 10 9 1 12 10 11 1 13 10 18 1 14 9 17 1 15 9 20 1 16 1 6 ar 17 3 4 ar 18 11 16 1 19 18 19 1 20 16 17 1 21 20 19 1 22 6 5 ar 23 4 5 ar 24 2 21 1 25 3 22 1 26 4 23 1 27 5 24 1 28 6 25 1 29 7 26 1 30 7 27 1 31 7 28 1 32 8 29 1 33 8 30 1 34 10 31 1 35 11 32 1 36 16 33 1 37 17 34 1 38 17 35 1 39 18 36 1 40 18 37 1 41 19 38 1 42 19 39 1 43 20 40 1 44 20 41 1 @MOLECULE FDBF02532 41 44 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.3700 0.9740 -1.1800 C.3 1 UNK 0.0416 2 C1 -2.3540 -0.6990 -1.0990 C.3 1 UNK 0.0050 3 S -0.5200 3.7930 -0.5080 S.3 1 UNK -0.2015 4 C2 -1.7690 2.4280 -0.5100 C.3 1 UNK 0.0171 5 C3 -1.1380 1.1740 0.1280 C.3 1 UNK 0.0575 6 N -1.1540 0.0580 -0.8120 N.am 1 UNK -0.2826 7 C4 0.0780 -0.0630 -1.4900 C.2 1 UNK 0.3055 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 -0.2755 10 C5 0.3610 1.4060 0.3350 C.3 1 UNK 0.0556 11 C6 0.5900 2.8770 0.6030 C.3 1 UNK 0.0059 12 C7 -2.9830 2.9500 0.2580 C.3 1 UNK -0.0394 13 C8 -2.4450 3.7870 1.4060 C.3 1 UNK -0.0437 14 C9 -1.4270 4.7250 0.7800 C.3 1 UNK -0.0146 15 C10 3.2130 0.0700 -0.3210 C.ar 1 UNK -0.0300 16 C11 3.7010 0.5390 0.8910 C.ar 1 UNK -0.0571 17 C12 4.4830 -0.2980 1.6870 C.ar 1 UNK -0.0615 18 C13 4.7690 -1.5960 1.2620 C.ar 1 UNK -0.0617 19 C14 4.2740 -2.0560 0.0420 C.ar 1 UNK -0.0615 20 C15 3.4920 -1.2190 -0.7530 C.ar 1 UNK -0.0571 21 H 2.6728 1.9873 -1.0173 H 1 UNK 0.0514 22 H1 2.5121 0.6887 -2.2014 H 1 UNK 0.0514 23 H2 -2.1308 -1.4643 -1.8127 H 1 UNK 0.0429 24 H3 -3.1009 -0.0454 -1.4988 H 1 UNK 0.0429 25 H4 -2.7173 -1.1468 -0.1977 H 1 UNK 0.0429 26 H5 -2.0799 2.1428 -1.4933 H 1 UNK 0.0423 27 H6 -1.6831 0.9790 1.0278 H 1 UNK 0.0530 28 H7 0.8101 0.9317 1.1825 H 1 UNK 0.0528 29 H8 0.3610 3.1055 1.6229 H 1 UNK 0.0387 30 H9 1.6117 3.1440 0.4303 H 1 UNK 0.0387 31 H10 -3.5598 2.1321 0.6364 H 1 UNK 0.0276 32 H11 -3.6200 3.5302 -0.3764 H 1 UNK 0.0276 33 H12 -1.9775 3.1619 2.1379 H 1 UNK 0.0273 34 H13 -3.2242 4.3228 1.9067 H 1 UNK 0.0273 35 H14 -1.9269 5.5619 0.3389 H 1 UNK 0.0369 36 H15 -0.7490 5.0889 1.5236 H 1 UNK 0.0369 37 H16 3.4868 1.4998 1.2008 H 1 UNK 0.0621 38 H17 4.8498 0.0424 2.5896 H 1 UNK 0.0618 39 H18 5.3471 -2.2159 1.8507 H 1 UNK 0.0618 40 H19 4.4865 -3.0157 -0.2723 H 1 UNK 0.0618 41 H20 3.1233 -1.5556 -1.6562 H 1 UNK 0.0621 @BOND 1 8 7 2 2 7 9 am 3 7 6 am 4 1 9 1 5 1 15 1 6 2 6 1 7 9 10 1 8 6 5 1 9 20 15 ar 10 20 19 ar 11 4 3 1 12 4 5 1 13 4 12 1 14 3 11 1 15 3 14 1 16 15 16 ar 17 19 18 ar 18 5 10 1 19 12 13 1 20 10 11 1 21 14 13 1 22 16 17 ar 23 18 17 ar 24 1 21 1 25 1 22 1 26 2 23 1 27 2 24 1 28 2 25 1 29 4 26 1 30 5 27 1 31 10 28 1 32 11 29 1 33 11 30 1 34 12 31 1 35 12 32 1 36 13 33 1 37 13 34 1 38 14 35 1 39 14 36 1 40 16 37 1 41 17 38 1 42 18 39 1 43 19 40 1 44 20 41 1 @MOLECULE FDBF02533 25 27 0 0 0 SMALL GASTEIGER @ATOM 1 S -0.5200 3.7930 -0.5080 S.3 1 UNK -0.2015 2 C -1.7690 2.4280 -0.5100 C.3 1 UNK 0.0169 3 C1 -1.1380 1.1740 0.1280 C.3 1 UNK 0.0547 4 N -1.1540 0.0580 -0.8120 N.am 1 UNK -0.2937 5 C2 0.0780 -0.0630 -1.4900 C.2 1 UNK 0.3002 6 O 0.3330 -0.8170 -2.4210 O.2 1 UNK -0.2528 7 N1 0.9600 0.8510 -0.8710 N.am 1 UNK -0.2940 8 C3 0.3610 1.4060 0.3350 C.3 1 UNK 0.0522 9 C4 0.5900 2.8770 0.6030 C.3 1 UNK 0.0056 10 C5 -2.9830 2.9500 0.2580 C.3 1 UNK -0.0394 11 C6 -2.4450 3.7870 1.4060 C.3 1 UNK -0.0437 12 C7 -1.4270 4.7250 0.7800 C.3 1 UNK -0.0146 13 H -2.0799 2.1428 -1.4933 H 1 UNK 0.0423 14 H1 -1.6831 0.9790 1.0278 H 1 UNK 0.0528 15 H2 -1.9264 -0.5354 -0.9552 H 1 UNK 0.1506 16 H3 1.8558 1.0810 -1.2084 H 1 UNK 0.1506 17 H4 0.8101 0.9317 1.1825 H 1 UNK 0.0525 18 H5 0.3610 3.1055 1.6229 H 1 UNK 0.0387 19 H6 1.6117 3.1440 0.4303 H 1 UNK 0.0387 20 H7 -3.5598 2.1321 0.6364 H 1 UNK 0.0276 21 H8 -3.6200 3.5302 -0.3764 H 1 UNK 0.0276 22 H9 -1.9775 3.1619 2.1379 H 1 UNK 0.0273 23 H10 -3.2242 4.3228 1.9067 H 1 UNK 0.0273 24 H11 -1.9269 5.5619 0.3389 H 1 UNK 0.0369 25 H12 -0.7490 5.0889 1.5236 H 1 UNK 0.0369 @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 5 6 2 10 5 7 am 11 7 8 1 12 8 9 1 13 10 11 1 14 11 12 1 15 2 13 1 16 3 14 1 17 4 15 1 18 7 16 1 19 8 17 1 20 9 18 1 21 9 19 1 22 10 20 1 23 10 21 1 24 11 22 1 25 11 23 1 26 12 24 1 27 12 25 1 @MOLECULE FDBF02534 19 20 0 0 0 SMALL GASTEIGER @ATOM 1 C 17.1730 -9.1440 0.1320 C.3 1 UNK 0.0768 2 C1 16.0030 -10.0060 -0.1320 C.2 1 UNK 0.1714 3 C2 14.6150 -9.4090 -0.1390 C.ar 1 UNK 0.0287 4 C3 14.4610 -8.0420 0.1050 C.ar 1 UNK 0.0357 5 C4 15.6880 -7.2010 0.3700 C.2 1 UNK 0.2292 6 C5 17.0190 -7.8350 0.3650 C.2 1 UNK 0.2103 7 O 18.0390 -7.1130 0.5890 O.2 1 UNK -0.2882 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 -0.0501 10 C7 12.0650 -8.2670 -0.1440 C.ar 1 UNK -0.0610 11 C8 12.2190 -9.6340 -0.3890 C.ar 1 UNK -0.0611 12 C9 13.4940 -10.2060 -0.3860 C.ar 1 UNK -0.0506 13 O2 16.1530 -11.1990 -0.3440 O.2 1 UNK -0.2916 14 H 17.8139 -9.2293 -0.7205 H 1 UNK 0.0427 15 H1 17.5336 -9.5122 1.0697 H 1 UNK 0.0427 16 H2 13.0710 -6.4614 0.2840 H 1 UNK 0.0625 17 H3 11.1230 -7.8456 -0.1456 H 1 UNK 0.0618 18 H4 11.3906 -10.2216 -0.5723 H 1 UNK 0.0618 19 H5 13.6076 -11.2158 -0.5660 H 1 UNK 0.0625 @BOND 1 1 2 1 2 1 6 1 3 2 3 1 4 2 13 2 5 3 4 ar 6 3 12 ar 7 4 5 1 8 4 9 ar 9 5 6 1 10 5 8 2 11 6 7 2 12 9 10 ar 13 10 11 ar 14 11 12 ar 15 1 14 1 16 1 15 1 17 9 16 1 18 10 17 1 19 11 18 1 20 12 19 1 @MOLECULE FDBF02535 18 19 0 0 0 SMALL GASTEIGER @ATOM 1 C -5.2350 0.4790 1.0670 C.3 1 UNK -0.0063 2 O -4.5060 -1.7410 0.5250 O.2 1 UNK -0.4600 3 C1 -4.1960 -0.4180 0.5400 C.ar 1 UNK 0.1033 4 C2 -2.9310 -0.2080 0.0410 C.ar 1 UNK -0.0132 5 C3 -2.4210 -1.4870 -0.3070 C.ar 1 UNK 0.0204 6 C4 -3.4260 -2.3940 0.0100 C.ar 1 UNK 0.1352 7 C5 -3.3250 -3.7710 -0.1790 C.ar 1 UNK -0.0188 8 C6 -2.1240 -4.2370 -0.7240 C.ar 1 UNK -0.0582 9 C7 -1.0900 -3.3580 -1.0560 C.ar 1 UNK -0.0610 10 C8 -1.2220 -1.9770 -0.8540 C.ar 1 UNK -0.0510 11 H -4.8852 1.4896 1.0317 H 1 UNK 0.0308 12 H1 -5.4556 0.2131 2.0797 H 1 UNK 0.0308 13 H2 -6.1203 0.3871 0.4731 H 1 UNK 0.0308 14 H3 -2.4487 0.6987 -0.0603 H 1 UNK 0.0658 15 H4 -4.0945 -4.4121 0.0696 H 1 UNK 0.0654 16 H5 -1.9994 -5.2489 -0.8838 H 1 UNK 0.0619 17 H6 -0.2151 -3.7313 -1.4563 H 1 UNK 0.0618 18 H7 -0.4546 -1.3330 -1.1018 H 1 UNK 0.0625 @BOND 1 9 10 ar 2 9 8 ar 3 10 5 ar 4 8 7 ar 5 5 6 ar 6 5 4 ar 7 7 6 ar 8 6 2 ar 9 4 3 ar 10 2 3 ar 11 3 1 1 12 1 11 1 13 1 12 1 14 1 13 1 15 4 14 1 16 7 15 1 17 8 16 1 18 9 17 1 19 10 18 1 @MOLECULE FDBF02536 17 18 0 0 0 SMALL GASTEIGER @ATOM 1 O -4.5060 -1.7410 0.5250 O.2 1 UNK -0.4622 2 C -4.1960 -0.4180 0.5400 C.ar 1 UNK 0.1033 3 C1 -2.9310 -0.2080 0.0410 C.ar 1 UNK 0.0596 4 C2 -2.4210 -1.4870 -0.3070 C.ar 1 UNK 0.0304 5 C3 -3.4260 -2.3940 0.0100 C.ar 1 UNK 0.1355 6 C4 -3.3250 -3.7710 -0.1790 C.ar 1 UNK -0.0187 7 C5 -2.1240 -4.2370 -0.7240 C.ar 1 UNK -0.0582 8 C6 -1.0900 -3.3580 -1.0560 C.ar 1 UNK -0.0610 9 C7 -1.2220 -1.9770 -0.8540 C.ar 1 UNK -0.0503 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 0.1538 12 H -4.8237 0.3275 0.8794 H 1 UNK 0.1037 13 H1 -4.0945 -4.4121 0.0696 H 1 UNK 0.0654 14 H2 -1.9994 -5.2489 -0.8838 H 1 UNK 0.0619 15 H3 -0.2151 -3.7313 -1.4563 H 1 UNK 0.0618 16 H4 -0.4546 -1.3330 -1.1018 H 1 UNK 0.0625 17 H5 -1.2664 1.1155 -0.0012 H 1 UNK 0.1083 @BOND 1 8 9 ar 2 8 7 ar 3 9 4 ar 4 7 6 ar 5 4 5 ar 6 4 3 ar 7 10 11 2 8 6 5 ar 9 11 3 1 10 5 1 ar 11 3 2 ar 12 1 2 ar 13 2 12 1 14 6 13 1 15 7 14 1 16 8 15 1 17 9 16 1 18 11 17 1 @MOLECULE FDBF02537 15 16 0 0 0 SMALL GASTEIGER @ATOM 1 O -4.5060 -1.7410 0.5250 O.2 1 UNK -0.4629 2 C -4.1960 -0.4180 0.5400 C.ar 1 UNK 0.0931 3 C1 -2.9310 -0.2080 0.0410 C.ar 1 UNK -0.0161 4 C2 -2.4210 -1.4870 -0.3070 C.ar 1 UNK 0.0201 5 C3 -3.4260 -2.3940 0.0100 C.ar 1 UNK 0.1348 6 C4 -3.3250 -3.7710 -0.1790 C.ar 1 UNK -0.0188 7 C5 -2.1240 -4.2370 -0.7240 C.ar 1 UNK -0.0582 8 C6 -1.0900 -3.3580 -1.0560 C.ar 1 UNK -0.0610 9 C7 -1.2220 -1.9770 -0.8540 C.ar 1 UNK -0.0510 10 H -4.8237 0.3275 0.8794 H 1 UNK 0.1029 11 H1 -2.4487 0.6987 -0.0603 H 1 UNK 0.0655 12 H2 -4.0945 -4.4121 0.0696 H 1 UNK 0.0654 13 H3 -1.9994 -5.2489 -0.8838 H 1 UNK 0.0619 14 H4 -0.2151 -3.7313 -1.4563 H 1 UNK 0.0618 15 H5 -0.4546 -1.3330 -1.1018 H 1 UNK 0.0625 @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 2 10 1 12 3 11 1 13 6 12 1 14 7 13 1 15 8 14 1 16 9 15 1 @MOLECULE FDBF02538 21 22 0 0 0 SMALL GASTEIGER @ATOM 1 Cl 4.3020 -0.5650 -0.0010 Cl 1 UNK -0.0835 2 C 2.6910 0.0400 -0.0000 C.ar 1 UNK 0.0432 3 C1 1.6150 -0.8430 -0.0000 C.ar 1 UNK -0.0105 4 C2 0.3170 -0.3290 0.0000 C.ar 1 UNK 0.1802 5 S -1.0360 -1.4620 0.0010 S.O2 1 UNK 0.1824 6 O -0.9420 -2.1780 -1.2590 O.2 1 UNK -0.1250 7 O1 -0.9430 -2.1740 1.2620 O.2 1 UNK -0.1250 8 N -2.3980 -0.5700 -0.0020 N.2 1 UNK 0.0902 9 C3 -2.3560 0.7270 -0.0010 C.2 1 UNK 0.3148 10 N1 -1.2450 1.5390 0.0010 N.pl3 1 UNK -0.2012 11 C4 0.0610 1.0410 0.0010 C.ar 1 UNK 0.1476 12 C5 1.1570 1.9130 0.0010 C.ar 1 UNK -0.0136 13 C6 2.4630 1.4160 0.0000 C.ar 1 UNK -0.0395 14 C7 -3.6880 1.4450 -0.0010 C.3 1 UNK 0.0415 15 H 1.7744 -1.8626 0.0000 H 1 UNK 0.0654 16 H1 -1.3760 2.5147 0.0025 H 1 UNK 0.2982 17 H2 0.9985 2.9328 0.0017 H 1 UNK 0.0659 18 H3 3.2618 2.0695 -0.0007 H 1 UNK 0.0633 19 H4 -4.4806 0.7262 -0.0026 H 1 UNK 0.0352 20 H5 -3.7620 2.0595 -0.8738 H 1 UNK 0.0352 21 H6 -3.7633 2.0570 0.8735 H 1 UNK 0.0352 @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 5 7 2 9 5 8 1 10 8 9 2 11 9 10 1 12 9 14 1 13 10 11 1 14 11 12 ar 15 12 13 ar 16 3 15 1 17 10 16 1 18 12 17 1 19 13 18 1 20 14 19 1 21 14 20 1 22 14 21 1 @MOLECULE FDBF02539 22 23 0 0 0 SMALL GASTEIGER @ATOM 1 N 2.5820 0.2540 -0.4290 N.4 1 UNK 0.2274 2 C 3.7290 1.1590 -0.5290 C.3 1 UNK -0.0303 3 C1 4.9400 0.2240 -0.4600 C.3 1 UNK 0.0068 4 C2 4.4100 -1.1380 -0.9560 C.3 1 UNK 0.0068 5 C3 4.6420 -2.1200 0.2000 C.3 1 UNK -0.0449 6 C4 4.7240 -1.2610 1.4500 C.3 1 UNK -0.0522 7 C5 5.4570 -0.0220 0.9620 C.3 1 UNK -0.0449 8 C6 2.9340 -0.8880 -1.2740 C.3 1 UNK -0.0303 9 H 1.7352 0.7075 -0.7719 H 1 UNK 0.2014 10 H1 2.3922 -0.0230 0.5341 H 1 UNK 0.2014 11 H2 3.7377 1.8545 0.2841 H 1 UNK 0.0817 12 H3 3.7130 1.7499 -1.4209 H 1 UNK 0.0817 13 H4 5.7396 0.6580 -1.0232 H 1 UNK 0.0357 14 H5 4.8814 -1.5453 -1.8259 H 1 UNK 0.0357 15 H6 5.5551 -2.6588 0.0557 H 1 UNK 0.0270 16 H7 3.8594 -2.8465 0.2676 H 1 UNK 0.0270 17 H8 5.2757 -1.7558 2.2218 H 1 UNK 0.0266 18 H9 3.7675 -1.0452 1.8784 H 1 UNK 0.0266 19 H10 5.2362 0.8153 1.5906 H 1 UNK 0.0270 20 H11 6.5186 -0.1544 0.9818 H 1 UNK 0.0270 21 H12 2.8021 -0.6510 -2.3091 H 1 UNK 0.0817 22 H13 2.3203 -1.7445 -1.0879 H 1 UNK 0.0817 @BOND 1 1 2 1 2 1 8 1 3 2 3 1 4 3 4 1 5 3 7 1 6 4 5 1 7 4 8 1 8 5 6 1 9 6 7 1 10 1 9 1 11 1 10 1 12 2 11 1 13 2 12 1 14 3 13 1 15 4 14 1 16 5 15 1 17 5 16 1 18 6 17 1 19 6 18 1 20 7 19 1 21 7 20 1 22 8 21 1 23 8 22 1 @MOLECULE FDBF02540 18 18 0 0 0 SMALL GASTEIGER @ATOM 1 Cl 9.0840 4.6420 -3.0690 Cl 1 UNK -0.0831 2 C 8.9800 5.7780 -1.7410 C.ar 1 UNK 0.0492 3 C1 9.1100 5.3400 -0.4190 C.ar 1 UNK 0.0152 4 C2 9.0410 6.2610 0.6290 C.ar 1 UNK -0.0521 5 C3 8.8260 7.6150 0.3610 C.ar 1 UNK -0.0612 6 C4 8.6860 8.0510 -0.9580 C.ar 1 UNK -0.0604 7 C5 8.7650 7.1330 -2.0080 C.ar 1 UNK -0.0429 8 N 8.0880 3.1610 0.2700 N.4 1 UNK 0.2219 9 C6 9.3310 3.8590 -0.1120 C.3 1 UNK -0.0080 10 H 9.1492 5.9402 1.6039 H 1 UNK 0.0623 11 H1 8.7707 8.2926 1.1374 H 1 UNK 0.0618 12 H2 8.5243 9.0506 -1.1571 H 1 UNK 0.0618 13 H3 8.6644 7.4560 -2.9830 H 1 UNK 0.0632 14 H4 8.2940 2.1808 0.4627 H 1 UNK 0.1997 15 H5 7.4147 3.2232 -0.4937 H 1 UNK 0.1997 16 H6 7.6963 3.5966 1.1050 H 1 UNK 0.1997 17 H7 10.0299 3.7778 0.6941 H 1 UNK 0.0866 18 H8 9.6980 3.3969 -1.0046 H 1 UNK 0.0866 @BOND 1 1 2 1 2 7 2 ar 3 7 6 ar 4 2 3 ar 5 6 5 ar 6 3 9 1 7 3 4 ar 8 9 8 1 9 5 4 ar 10 4 10 1 11 5 11 1 12 6 12 1 13 7 13 1 14 8 14 1 15 8 15 1 16 8 16 1 17 9 17 1 18 9 18 1 @MOLECULE FDBF02541 16 15 0 0 0 SMALL GASTEIGER @ATOM 1 C 5.6870 2.8500 -0.4760 C.3 1 UNK 0.0005 2 O 5.5240 1.3950 1.8190 O.2 1 UNK -0.2652 3 C1 5.5470 0.7840 0.7620 C.2 1 UNK 0.2987 4 N 5.6180 1.4010 -0.4340 N.am 1 UNK -0.3107 5 C2 5.5020 -0.6870 0.7860 C.2 1 UNK 0.2987 6 O1 5.4540 -1.2600 1.8630 O.2 1 UNK -0.2652 7 N1 5.5130 -1.3450 -0.3900 N.am 1 UNK -0.3107 8 C3 5.4630 -2.7960 -0.3860 C.3 1 UNK 0.0005 9 H 5.7381 3.1753 -1.4941 H 1 UNK 0.0426 10 H1 6.5590 3.1809 0.0484 H 1 UNK 0.0426 11 H2 4.8147 3.2622 -0.0133 H 1 UNK 0.0426 12 H3 5.6230 0.8764 -1.2671 H 1 UNK 0.1488 13 H4 5.5543 -0.8490 -1.2394 H 1 UNK 0.1488 14 H5 5.4220 -3.1487 0.6234 H 1 UNK 0.0426 15 H6 6.3378 -3.1843 -0.8643 H 1 UNK 0.0426 16 H7 4.5923 -3.1243 -0.9142 H 1 UNK 0.0426 @BOND 1 1 4 1 2 4 3 am 3 7 8 1 4 7 5 am 5 3 5 1 6 3 2 2 7 5 6 2 8 1 9 1 9 1 10 1 10 1 11 1 11 4 12 1 12 7 13 1 13 8 14 1 14 8 15 1 15 8 16 1 @MOLECULE FDBF02542 21 21 0 0 0 SMALL GASTEIGER @ATOM 1 Cl 9.0840 4.6420 -3.0690 Cl 1 UNK -0.0831 2 C 8.9800 5.7780 -1.7410 C.ar 1 UNK 0.0492 3 C1 9.1100 5.3400 -0.4190 C.ar 1 UNK 0.0153 4 C2 9.0410 6.2610 0.6290 C.ar 1 UNK -0.0521 5 C3 8.8260 7.6150 0.3610 C.ar 1 UNK -0.0612 6 C4 8.6860 8.0510 -0.9580 C.ar 1 UNK -0.0604 7 C5 8.7650 7.1330 -2.0080 C.ar 1 UNK -0.0429 8 N 8.0880 3.1610 0.2700 N.4 1 UNK 0.2281 9 C6 7.1160 3.3130 -0.8310 C.3 1 UNK -0.0445 10 C7 9.3310 3.8590 -0.1120 C.3 1 UNK -0.0066 11 H 9.1492 5.9402 1.6039 H 1 UNK 0.0623 12 H1 8.7707 8.2926 1.1374 H 1 UNK 0.0618 13 H2 8.5243 9.0506 -1.1571 H 1 UNK 0.0618 14 H3 8.6644 7.4560 -2.9830 H 1 UNK 0.0632 15 H4 8.2815 2.1717 0.4256 H 1 UNK 0.2014 16 H5 7.7108 3.5588 1.1302 H 1 UNK 0.2014 17 H6 7.5230 2.8923 -1.7267 H 1 UNK 0.0777 18 H7 6.9119 4.3519 -0.9857 H 1 UNK 0.0777 19 H8 6.2088 2.8050 -0.5785 H 1 UNK 0.0777 20 H9 10.0299 3.7778 0.6941 H 1 UNK 0.0867 21 H10 9.6980 3.3969 -1.0046 H 1 UNK 0.0867 @BOND 1 1 2 1 2 7 2 ar 3 7 6 ar 4 2 3 ar 5 6 5 ar 6 9 8 1 7 3 10 1 8 3 4 ar 9 10 8 1 10 5 4 ar 11 4 11 1 12 5 12 1 13 6 13 1 14 7 14 1 15 8 15 1 16 8 16 1 17 9 17 1 18 9 18 1 19 9 19 1 20 10 20 1 21 10 21 1 @MOLECULE FDBF02544 19 18 0 0 0 SMALL GASTEIGER @ATOM 1 C 5.6870 2.8500 -0.4760 C.3 1 UNK 0.0092 2 O 5.5240 1.3950 1.8190 O.2 1 UNK -0.2652 3 C1 5.5470 0.7840 0.7620 C.2 1 UNK 0.2989 4 N 5.6180 1.4010 -0.4340 N.am 1 UNK -0.3078 5 C2 5.5020 -0.6870 0.7860 C.2 1 UNK 0.2987 6 O1 5.4540 -1.2600 1.8630 O.2 1 UNK -0.2652 7 N1 5.5130 -1.3450 -0.3900 N.am 1 UNK -0.3107 8 C3 7.1160 3.3130 -0.8310 C.3 1 UNK -0.0495 9 C4 5.4630 -2.7960 -0.3860 C.3 1 UNK 0.0005 10 H 5.0050 3.2137 -1.2159 H 1 UNK 0.0459 11 H1 5.4271 3.2369 0.4871 H 1 UNK 0.0459 12 H2 5.6230 0.8764 -1.2671 H 1 UNK 0.1491 13 H3 5.5543 -0.8490 -1.2394 H 1 UNK 0.1488 14 H4 7.3859 2.9310 -1.7934 H 1 UNK 0.0245 15 H5 7.8024 2.9466 -0.0965 H 1 UNK 0.0245 16 H6 7.1503 4.3823 -0.8492 H 1 UNK 0.0245 17 H7 5.4220 -3.1487 0.6234 H 1 UNK 0.0426 18 H8 6.3378 -3.1843 -0.8643 H 1 UNK 0.0426 19 H9 4.5923 -3.1243 -0.9142 H 1 UNK 0.0426 @BOND 1 8 1 1 2 1 4 1 3 4 3 am 4 7 9 1 5 7 5 am 6 3 5 1 7 3 2 2 8 5 6 2 9 1 10 1 10 1 11 1 11 4 12 1 12 7 13 1 13 8 14 1 14 8 15 1 15 8 16 1 16 9 17 1 17 9 18 1 18 9 19 1 @MOLECULE FDBF02545 27 27 0 0 0 SMALL GASTEIGER @ATOM 1 Cl 9.0840 4.6420 -3.0690 Cl 1 UNK -0.0831 2 C 8.9800 5.7780 -1.7410 C.ar 1 UNK 0.0492 3 C1 9.1100 5.3400 -0.4190 C.ar 1 UNK 0.0153 4 C2 9.0410 6.2610 0.6290 C.ar 1 UNK -0.0521 5 C3 8.8260 7.6150 0.3610 C.ar 1 UNK -0.0612 6 C4 8.6860 8.0510 -0.9580 C.ar 1 UNK -0.0604 7 C5 8.7650 7.1330 -2.0080 C.ar 1 UNK -0.0429 8 C6 8.3720 1.7200 0.4090 C.3 1 UNK -0.0347 9 C7 9.5170 1.4010 1.3910 C.3 1 UNK -0.0245 10 N 8.0880 3.1610 0.2700 N.4 1 UNK 0.2362 11 C8 7.1160 3.3130 -0.8310 C.3 1 UNK -0.0428 12 C9 9.3310 3.8590 -0.1120 C.3 1 UNK -0.0048 13 H 9.1492 5.9402 1.6039 H 1 UNK 0.0623 14 H1 8.7707 8.2926 1.1374 H 1 UNK 0.0618 15 H2 8.5243 9.0506 -1.1571 H 1 UNK 0.0618 16 H3 8.6644 7.4560 -2.9830 H 1 UNK 0.0632 17 H4 8.6363 1.3343 -0.5534 H 1 UNK 0.0812 18 H5 7.4877 1.2658 0.8048 H 1 UNK 0.0812 19 H6 10.4258 1.8380 1.0333 H 1 UNK 0.0281 20 H7 9.6368 0.3404 1.4667 H 1 UNK 0.0281 21 H8 9.2830 1.8032 2.3545 H 1 UNK 0.0281 22 H9 7.7270 3.5455 1.1431 H 1 UNK 0.2034 23 H10 7.5265 2.9001 -1.7287 H 1 UNK 0.0778 24 H11 6.9052 4.3514 -0.9799 H 1 UNK 0.0778 25 H12 6.2119 2.7976 -0.5823 H 1 UNK 0.0778 26 H13 10.0299 3.7778 0.6941 H 1 UNK 0.0867 27 H14 9.6980 3.3969 -1.0046 H 1 UNK 0.0867 @BOND 1 1 2 1 2 7 2 ar 3 7 6 ar 4 2 3 ar 5 6 5 ar 6 11 10 1 7 3 12 1 8 3 4 ar 9 12 10 1 10 10 8 1 11 5 4 ar 12 8 9 1 13 4 13 1 14 5 14 1 15 6 15 1 16 7 16 1 17 8 17 1 18 8 18 1 19 9 19 1 20 9 20 1 21 9 21 1 22 10 22 1 23 11 23 1 24 11 24 1 25 11 25 1 26 12 26 1 27 12 27 1 @MOLECULE FDBF02546 22 21 0 0 0 SMALL GASTEIGER @ATOM 1 C 5.4630 -2.7960 -0.3860 C.3 1 UNK 0.0092 2 C1 5.6870 2.8500 -0.4760 C.3 1 UNK 0.0092 3 O 5.5240 1.3950 1.8190 O.2 1 UNK -0.2652 4 C2 5.5470 0.7840 0.7620 C.2 1 UNK 0.2990 5 N 5.6180 1.4010 -0.4340 N.am 1 UNK -0.3078 6 C3 5.5020 -0.6870 0.7860 C.2 1 UNK 0.2990 7 O1 5.4540 -1.2600 1.8630 O.2 1 UNK -0.2652 8 N1 5.5130 -1.3450 -0.3900 N.am 1 UNK -0.3078 9 C4 7.1160 3.3130 -0.8310 C.3 1 UNK -0.0495 10 C5 4.0580 -3.2930 -0.7880 C.3 1 UNK -0.0495 11 H 6.1822 -3.1744 -1.0820 H 1 UNK 0.0459 12 H1 5.6830 -3.1457 0.6010 H 1 UNK 0.0459 13 H2 5.0050 3.2137 -1.2159 H 1 UNK 0.0459 14 H3 5.4271 3.2369 0.4871 H 1 UNK 0.0459 15 H4 5.6230 0.8764 -1.2671 H 1 UNK 0.1491 16 H5 5.5543 -0.8490 -1.2394 H 1 UNK 0.1491 17 H6 7.3859 2.9310 -1.7934 H 1 UNK 0.0245 18 H7 7.8024 2.9466 -0.0965 H 1 UNK 0.0245 19 H8 7.1503 4.3823 -0.8492 H 1 UNK 0.0245 20 H9 3.8267 -2.9490 -1.7745 H 1 UNK 0.0245 21 H10 3.3340 -2.9118 -0.0985 H 1 UNK 0.0245 22 H11 4.0393 -4.3627 -0.7697 H 1 UNK 0.0245 @BOND 1 9 2 1 2 10 1 1 3 2 5 1 4 5 4 am 5 8 1 1 6 8 6 am 7 4 6 1 8 4 3 2 9 6 7 2 10 1 11 1 11 1 12 1 12 2 13 1 13 2 14 1 14 5 15 1 15 8 16 1 16 9 17 1 17 9 18 1 18 9 19 1 19 10 20 1 20 10 21 1 21 10 22 1 @MOLECULE FDBF02547 26 25 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.8360 -3.8930 -0.1410 C.3 1 UNK -0.0413 2 C1 5.4630 -2.7960 -0.3860 C.3 1 UNK -0.0244 3 C2 3.5990 -3.7070 1.5380 C.3 1 UNK -0.0333 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 -0.0333 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 0.2406 8 C6 4.0580 -3.2930 -0.7880 C.3 1 UNK -0.0333 9 H 1.4654 -3.4732 -1.0528 H 1 UNK 0.0778 10 H1 1.0878 -3.8107 0.6195 H 1 UNK 0.0778 11 H2 2.0762 -4.9243 -0.2949 H 1 UNK 0.0778 12 H3 6.1351 -2.9228 -1.2088 H 1 UNK 0.0281 13 H4 5.8148 -3.3606 0.4521 H 1 UNK 0.0281 14 H5 5.4131 -1.7601 -0.1226 H 1 UNK 0.0281 15 H6 4.3883 -3.0638 1.8668 H 1 UNK 0.0812 16 H7 3.9410 -4.6985 1.3261 H 1 UNK 0.0812 17 H8 2.1910 -2.8483 2.9169 H 1 UNK 0.0281 18 H9 3.0219 -4.2558 3.5347 H 1 UNK 0.0281 19 H10 1.7497 -4.4416 2.3514 H 1 UNK 0.0281 20 H11 2.4804 -1.3528 -0.5666 H 1 UNK 0.0812 21 H12 3.5840 -1.2522 0.8268 H 1 UNK 0.0812 22 H13 0.6547 -1.8950 0.9657 H 1 UNK 0.0281 23 H14 1.3932 -0.3774 1.4180 H 1 UNK 0.0281 24 H15 1.7545 -1.8285 2.3218 H 1 UNK 0.0281 25 H16 4.1309 -4.3257 -1.0585 H 1 UNK 0.0812 26 H17 3.7318 -2.6769 -1.5998 H 1 UNK 0.0812 @BOND 1 8 2 1 2 8 7 1 3 1 7 1 4 7 5 1 5 7 3 1 6 5 6 1 7 3 4 1 8 1 9 1 9 1 10 1 10 1 11 1 11 2 12 1 12 2 13 1 13 2 14 1 14 3 15 1 15 3 16 1 16 4 17 1 17 4 18 1 18 4 19 1 19 5 20 1 20 5 21 1 21 6 22 1 22 6 23 1 23 6 24 1 24 8 25 1 25 8 26 1 @MOLECULE FDBF02548 19 19 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.6590 0.4520 0.3140 C.ar 1 UNK 0.0449 2 C1 -4.0760 1.7680 0.4410 C.ar 1 UNK 0.0759 3 C2 -5.3390 2.1320 -0.0240 C.ar 1 UNK -0.0483 4 C3 -6.1700 1.1770 -0.6100 C.ar 1 UNK -0.0611 5 C4 -5.7360 -0.1430 -0.7320 C.ar 1 UNK -0.0600 6 C5 -4.4730 -0.5080 -0.2670 C.ar 1 UNK -0.0399 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 0.4191 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 -0.2792 12 C7 -1.8120 -1.2040 0.7270 C.2 1 UNK 0.2041 13 N -2.3800 0.0630 0.7780 N.am 1 UNK -0.2876 14 H -5.6594 3.1089 0.0654 H 1 UNK 0.0624 15 H1 -7.1052 1.4469 -0.9530 H 1 UNK 0.0618 16 H2 -6.3498 -0.8497 -1.1665 H 1 UNK 0.0618 17 H3 -4.1474 -1.4834 -0.3546 H 1 UNK 0.0636 18 H4 -0.8634 -1.2898 1.1242 H 1 UNK 0.1255 19 H5 -1.8295 0.7714 1.1835 H 1 UNK 0.1546 @BOND 1 5 4 ar 2 5 6 ar 3 4 3 ar 4 6 1 ar 5 3 2 ar 6 11 12 2 7 1 2 ar 8 1 13 1 9 10 8 1 10 2 8 1 11 12 13 am 12 8 7 1 13 8 9 1 14 3 14 1 15 4 15 1 16 5 16 1 17 6 17 1 18 12 18 1 19 13 19 1 @MOLECULE FDBF02549 19 19 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.6590 0.4520 0.3140 C.ar 1 UNK 0.0337 2 C1 -4.0760 1.7680 0.4410 C.ar 1 UNK -0.0405 3 C2 -5.3390 2.1320 -0.0240 C.ar 1 UNK -0.0595 4 C3 -6.1700 1.1770 -0.6100 C.ar 1 UNK -0.0500 5 C4 -5.7360 -0.1430 -0.7320 C.ar 1 UNK 0.0566 6 C5 -4.4730 -0.5080 -0.2670 C.ar 1 UNK -0.0289 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 0.4175 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 -0.2792 12 C7 -1.8120 -1.2040 0.7270 C.2 1 UNK 0.2041 13 N -2.3800 0.0630 0.7780 N.am 1 UNK -0.2881 14 H -3.4579 2.4711 0.8753 H 1 UNK 0.0636 15 H1 -5.6594 3.1089 0.0654 H 1 UNK 0.0618 16 H2 -7.1052 1.4469 -0.9530 H 1 UNK 0.0623 17 H3 -4.1474 -1.4834 -0.3546 H 1 UNK 0.0642 18 H4 -0.8634 -1.2898 1.1242 H 1 UNK 0.1255 19 H5 -1.8295 0.7714 1.1835 H 1 UNK 0.1545 @BOND 1 9 8 1 2 7 8 1 3 8 5 1 4 8 10 1 5 5 4 ar 6 5 6 ar 7 4 3 ar 8 6 1 ar 9 3 2 ar 10 11 12 2 11 1 2 ar 12 1 13 1 13 12 13 am 14 2 14 1 15 3 15 1 16 4 16 1 17 6 17 1 18 12 18 1 19 13 19 1 @MOLECULE FDBF02550 16 16 0 0 0 SMALL GASTEIGER @ATOM 1 S 2.9020 0.9320 -0.6540 S.3 1 UNK -0.0684 2 O 3.7390 2.0190 -1.1260 O.3 1 UNK -0.2765 3 O1 1.7500 0.5030 -1.4270 O.3 1 UNK -0.2765 4 F 6.4010 -3.7220 0.1280 F 1 UNK -0.2055 5 C 5.6030 -2.6610 -0.0500 C.ar 1 UNK 0.1235 6 C1 4.2420 -2.8450 -0.2940 C.ar 1 UNK -0.0247 7 C2 3.4120 -1.7400 -0.4790 C.ar 1 UNK -0.0346 8 C3 3.9540 -0.4680 -0.4180 C.ar 1 UNK 0.0808 9 C4 5.3030 -0.2670 -0.1780 C.ar 1 UNK -0.0346 10 C5 6.1330 -1.3720 0.0080 C.ar 1 UNK -0.0247 11 H 3.1939 2.8088 -1.2676 H 1 UNK 0.2421 12 H1 1.1570 1.2573 -1.5692 H 1 UNK 0.2421 13 H2 3.8496 -3.7985 -0.3376 H 1 UNK 0.0647 14 H3 2.4042 -1.8693 -0.6595 H 1 UNK 0.0637 15 H4 5.6894 0.6891 -0.1373 H 1 UNK 0.0637 16 H5 7.1399 -1.2361 0.1887 H 1 UNK 0.0647 @BOND 1 3 1 1 2 2 1 1 3 1 8 1 4 7 8 ar 5 7 6 ar 6 8 9 ar 7 6 5 ar 8 9 10 ar 9 5 10 ar 10 5 4 1 11 2 11 1 12 3 12 1 13 6 13 1 14 7 14 1 15 9 15 1 16 10 16 1 @MOLECULE FDBF02551 17 17 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.9240 0.8330 0.1710 C.ar 1 UNK 0.0332 2 C1 -2.5750 -0.2160 0.7980 C.ar 1 UNK -0.0393 3 C2 -3.7950 -0.6630 0.2900 C.ar 1 UNK -0.0426 4 C3 -4.3460 -0.0540 -0.8380 C.ar 1 UNK 0.0519 5 C4 -3.6770 1.0010 -1.4580 C.ar 1 UNK -0.0426 6 C5 -2.4570 1.4480 -0.9500 C.ar 1 UNK -0.0393 7 N -6.6070 -0.8540 -1.8180 N.1 1 UNK -0.1909 8 C6 -5.5950 -0.4960 -1.3800 C.1 1 UNK 0.0992 9 O -0.1260 3.0260 -0.7790 O.2 1 UNK -0.2792 10 C7 0.1100 2.3170 0.1980 C.2 1 UNK 0.2041 11 N1 -0.6860 1.2870 0.6860 N.am 1 UNK -0.2881 12 H -2.1622 -0.6623 1.6320 H 1 UNK 0.0636 13 H1 -4.2899 -1.4440 0.7484 H 1 UNK 0.0631 14 H2 -4.0844 1.4510 -2.2926 H 1 UNK 0.0631 15 H3 -1.9571 2.2282 -1.4043 H 1 UNK 0.0636 16 H4 0.9877 2.5058 0.7069 H 1 UNK 0.1255 17 H5 -0.3491 0.8182 1.4835 H 1 UNK 0.1545 @BOND 1 7 8 3 2 5 6 ar 3 5 4 ar 4 8 4 1 5 6 1 ar 6 4 3 ar 7 9 10 2 8 1 11 1 9 1 2 ar 10 10 11 am 11 3 2 ar 12 2 12 1 13 3 13 1 14 5 14 1 15 6 15 1 16 10 16 1 17 11 17 1 @MOLECULE FDBF02552 16 16 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.9240 0.8330 0.1710 C.ar 1 UNK -0.0612 2 C1 -2.5750 -0.2160 0.7980 C.ar 1 UNK -0.0489 3 C2 -3.7950 -0.6630 0.2900 C.ar 1 UNK 0.0721 4 C3 -4.3460 -0.0540 -0.8380 C.ar 1 UNK 0.0634 5 C4 -3.6770 1.0010 -1.4580 C.ar 1 UNK -0.0438 6 C5 -2.4570 1.4480 -0.9500 C.ar 1 UNK -0.0605 7 N -6.6070 -0.8540 -1.8180 N.1 1 UNK -0.1909 8 C6 -5.5950 -0.4960 -1.3800 C.1 1 UNK 0.0997 9 F -3.7860 -2.2510 2.0530 F 1 UNK -0.1659 10 C7 -4.4830 -1.7980 0.9790 C.3 1 UNK 0.4186 11 F1 -5.7150 -1.4580 1.4380 F 1 UNK -0.1659 12 F2 -4.6510 -2.8540 0.1440 F 1 UNK -0.1659 13 H -1.0218 1.1640 0.5471 H 1 UNK 0.0618 14 H1 -2.1622 -0.6623 1.6320 H 1 UNK 0.0623 15 H2 -4.0844 1.4510 -2.2926 H 1 UNK 0.0630 16 H3 -1.9571 2.2282 -1.4043 H 1 UNK 0.0618 @BOND 1 7 8 3 2 5 6 ar 3 5 4 ar 4 8 4 1 5 6 1 ar 6 4 3 ar 7 12 10 1 8 1 2 ar 9 3 2 ar 10 3 10 1 11 10 11 1 12 10 9 1 13 1 13 1 14 2 14 1 15 5 15 1 16 6 16 1 @MOLECULE FDBF02553 25 25 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.3940 2.5240 1.0240 C.3 1 UNK 0.0721 2 O 2.0920 3.6430 0.4780 O.3 1 UNK -0.3904 3 C1 2.3390 1.3190 0.9780 C.3 1 UNK 0.0965 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 -0.0007 6 O1 3.7390 2.0190 -1.1260 O.2 1 UNK -0.1693 7 O2 1.7500 0.5030 -1.4270 O.2 1 UNK -0.1693 8 F 6.4010 -3.7220 0.1280 F 1 UNK -0.2055 9 C3 5.6030 -2.6610 -0.0500 C.ar 1 UNK 0.1235 10 C4 4.2420 -2.8450 -0.2940 C.ar 1 UNK -0.0247 11 C5 3.4120 -1.7400 -0.4790 C.ar 1 UNK -0.0342 12 C6 3.9540 -0.4680 -0.4180 C.ar 1 UNK 0.0884 13 C7 5.3030 -0.2670 -0.1780 C.ar 1 UNK -0.0342 14 C8 6.1330 -1.3720 0.0080 C.ar 1 UNK -0.0247 15 H 0.5004 2.2987 0.4803 H 1 UNK 0.0607 16 H1 2.8923 3.8108 0.9998 H 1 UNK 0.2098 17 H2 3.1909 1.5321 1.5894 H 1 UNK 0.0530 18 H3 1.7896 0.4720 1.3325 H 1 UNK 0.0530 19 H4 1.9460 3.0919 3.0140 H 1 UNK 0.0255 20 H5 0.5577 2.0339 2.9340 H 1 UNK 0.0255 21 H6 0.3988 3.7183 2.4973 H 1 UNK 0.0255 22 H7 3.8496 -3.7985 -0.3376 H 1 UNK 0.0647 23 H8 2.4042 -1.8693 -0.6595 H 1 UNK 0.0637 24 H9 5.6894 0.6891 -0.1373 H 1 UNK 0.0637 25 H10 7.1399 -1.2361 0.1887 H 1 UNK 0.0647 @BOND 1 7 5 2 2 6 5 2 3 5 12 1 4 5 3 1 5 11 12 ar 6 11 10 ar 7 12 13 ar 8 10 9 ar 9 13 14 ar 10 9 14 ar 11 9 8 1 12 2 1 1 13 3 1 1 14 1 4 1 15 1 15 1 16 2 16 1 17 3 17 1 18 3 18 1 19 4 19 1 20 4 20 1 21 4 21 1 22 10 22 1 23 11 23 1 24 13 24 1 25 14 25 1 @MOLECULE FDBF02554 20 20 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.9240 0.8330 0.1710 C.ar 1 UNK 0.0338 2 C1 -2.5750 -0.2160 0.7980 C.ar 1 UNK -0.0276 3 C2 -3.7950 -0.6630 0.2900 C.ar 1 UNK 0.0739 4 C3 -4.3460 -0.0540 -0.8380 C.ar 1 UNK 0.0635 5 C4 -3.6770 1.0010 -1.4580 C.ar 1 UNK -0.0421 6 C5 -2.4570 1.4480 -0.9500 C.ar 1 UNK -0.0392 7 N -6.6070 -0.8540 -1.8180 N.1 1 UNK -0.1909 8 C6 -5.5950 -0.4960 -1.3800 C.1 1 UNK 0.0997 9 F -3.7860 -2.2510 2.0530 F 1 UNK -0.1659 10 C7 -4.4830 -1.7980 0.9790 C.3 1 UNK 0.4187 11 F1 -5.7150 -1.4580 1.4380 F 1 UNK -0.1659 12 F2 -4.6510 -2.8540 0.1440 F 1 UNK -0.1659 13 O -0.1260 3.0260 -0.7790 O.2 1 UNK -0.2792 14 C8 0.1100 2.3170 0.1980 C.2 1 UNK 0.2041 15 N1 -0.6860 1.2870 0.6860 N.am 1 UNK -0.2881 16 H -2.1622 -0.6623 1.6320 H 1 UNK 0.0642 17 H1 -4.0844 1.4510 -2.2926 H 1 UNK 0.0631 18 H2 -1.9571 2.2282 -1.4043 H 1 UNK 0.0636 19 H3 0.9877 2.5058 0.7069 H 1 UNK 0.1255 20 H4 -0.3491 0.8182 1.4835 H 1 UNK 0.1545 @BOND 1 7 8 3 2 5 6 ar 3 5 4 ar 4 8 4 1 5 6 1 ar 6 4 3 ar 7 13 14 2 8 12 10 1 9 1 15 1 10 1 2 ar 11 14 15 am 12 3 2 ar 13 3 10 1 14 10 11 1 15 10 9 1 16 2 16 1 17 5 17 1 18 6 18 1 19 14 19 1 20 15 20 1 @MOLECULE FDBF02555 21 21 0 0 0 SMALL GASTEIGER @ATOM 1 O -4.0110 -0.5600 -0.7900 O.3 1 UNK -0.4919 2 N -0.8220 -2.4290 1.1120 N.ar 1 UNK -0.2628 3 C -0.6860 -1.2330 0.5040 C.ar 1 UNK 0.0339 4 C1 -1.7050 -0.5610 -0.1430 C.ar 1 UNK 0.0093 5 C2 -2.9590 -1.1620 -0.1690 C.ar 1 UNK 0.1262 6 C3 -3.1460 -2.3950 0.4450 C.ar 1 UNK -0.0016 7 C4 -2.0550 -2.9820 1.0670 C.ar 1 UNK 0.0310 8 C5 -1.4800 0.7590 -0.7980 C.3 1 UNK -0.0348 9 C6 -5.8460 0.9660 -0.5680 C.3 1 UNK -0.0307 10 C7 -5.1490 -0.2540 0.0130 C.3 1 UNK 0.0868 11 H 0.2451 -0.7883 0.5234 H 1 UNK 0.0833 12 H1 -4.0679 -2.8588 0.4380 H 1 UNK 0.0669 13 H2 -2.1923 -3.8972 1.5237 H 1 UNK 0.0830 14 H3 -2.3945 1.1002 -1.2363 H 1 UNK 0.0279 15 H4 -0.7357 0.6569 -1.5598 H 1 UNK 0.0279 16 H5 -1.1483 1.4675 -0.0680 H 1 UNK 0.0279 17 H6 -6.7024 1.2048 0.0274 H 1 UNK 0.0262 18 H7 -6.1558 0.7561 -1.5704 H 1 UNK 0.0262 19 H8 -5.1703 1.7957 -0.5699 H 1 UNK 0.0262 20 H9 -4.8365 -0.0463 1.0150 H 1 UNK 0.0694 21 H10 -5.8213 -1.0863 0.0223 H 1 UNK 0.0694 @BOND 1 8 4 1 2 1 5 1 3 1 10 1 4 9 10 1 5 5 4 ar 6 5 6 ar 7 4 3 ar 8 6 7 ar 9 3 2 ar 10 7 2 ar 11 3 11 1 12 6 12 1 13 7 13 1 14 8 14 1 15 8 15 1 16 8 16 1 17 9 17 1 18 9 18 1 19 9 19 1 20 10 20 1 21 10 21 1 @MOLECULE FDBF02556 24 24 0 0 0 SMALL GASTEIGER @ATOM 1 O -4.0110 -0.5600 -0.7900 O.3 1 UNK -0.4919 2 C 0.6890 -0.6330 0.5660 C.3 1 UNK -0.0220 3 N -0.8220 -2.4290 1.1120 N.ar 1 UNK -0.2597 4 C1 -0.6860 -1.2330 0.5040 C.ar 1 UNK 0.0446 5 C2 -1.7050 -0.5610 -0.1430 C.ar 1 UNK 0.0122 6 C3 -2.9590 -1.1620 -0.1690 C.ar 1 UNK 0.1265 7 C4 -3.1460 -2.3950 0.4450 C.ar 1 UNK -0.0015 8 C5 -2.0550 -2.9820 1.0670 C.ar 1 UNK 0.0313 9 C6 -1.4800 0.7590 -0.7980 C.3 1 UNK -0.0345 10 C7 -5.8460 0.9660 -0.5680 C.3 1 UNK -0.0307 11 C8 -5.1490 -0.2540 0.0130 C.3 1 UNK 0.0868 12 H 0.6905 0.3086 0.0577 H 1 UNK 0.0293 13 H1 1.3877 -1.2932 0.0960 H 1 UNK 0.0293 14 H2 0.9686 -0.4868 1.5884 H 1 UNK 0.0293 15 H3 -4.0679 -2.8588 0.4380 H 1 UNK 0.0669 16 H4 -2.1923 -3.8972 1.5237 H 1 UNK 0.0831 17 H5 -2.3945 1.1002 -1.2363 H 1 UNK 0.0279 18 H6 -0.7357 0.6569 -1.5598 H 1 UNK 0.0279 19 H7 -1.1483 1.4675 -0.0680 H 1 UNK 0.0279 20 H8 -6.7024 1.2048 0.0274 H 1 UNK 0.0262 21 H9 -6.1558 0.7561 -1.5704 H 1 UNK 0.0262 22 H10 -5.1703 1.7957 -0.5699 H 1 UNK 0.0262 23 H11 -4.8365 -0.0463 1.0150 H 1 UNK 0.0694 24 H12 -5.8213 -1.0863 0.0223 H 1 UNK 0.0694 @BOND 1 9 5 1 2 1 6 1 3 1 11 1 4 10 11 1 5 6 5 ar 6 6 7 ar 7 5 4 ar 8 7 8 ar 9 4 2 1 10 4 3 ar 11 8 3 ar 12 2 12 1 13 2 13 1 14 2 14 1 15 7 15 1 16 8 16 1 17 9 17 1 18 9 18 1 19 9 19 1 20 10 20 1 21 10 21 1 22 10 22 1 23 11 23 1 24 11 24 1 @MOLECULE FDBF02557 24 24 0 0 0 SMALL GASTEIGER @ATOM 1 O -4.0110 -0.5600 -0.7900 O.3 1 UNK -0.4916 2 N -0.8220 -2.4290 1.1120 N.ar 1 UNK -0.2628 3 C -0.6860 -1.2330 0.5040 C.ar 1 UNK 0.0339 4 C1 -1.7050 -0.5610 -0.1430 C.ar 1 UNK 0.0093 5 C2 -2.9590 -1.1620 -0.1690 C.ar 1 UNK 0.1263 6 C3 -3.1460 -2.3950 0.4450 C.ar 1 UNK -0.0016 7 C4 -2.0550 -2.9820 1.0670 C.ar 1 UNK 0.0310 8 C5 -1.4800 0.7590 -0.7980 C.3 1 UNK -0.0348 9 C6 -5.8460 0.9660 -0.5680 C.3 1 UNK -0.0215 10 C7 -5.1490 -0.2540 0.0130 C.3 1 UNK 0.0893 11 C8 -7.0670 1.3660 0.2460 C.3 1 UNK -0.0622 12 H 0.2451 -0.7883 0.5234 H 1 UNK 0.0833 13 H1 -4.0679 -2.8588 0.4380 H 1 UNK 0.0669 14 H2 -2.1923 -3.8972 1.5237 H 1 UNK 0.0830 15 H3 -2.3945 1.1002 -1.2363 H 1 UNK 0.0279 16 H4 -0.7357 0.6569 -1.5598 H 1 UNK 0.0279 17 H5 -1.1483 1.4675 -0.0680 H 1 UNK 0.0279 18 H6 -6.1551 0.7437 -1.5680 H 1 UNK 0.0295 19 H7 -5.1543 1.7821 -0.5491 H 1 UNK 0.0295 20 H8 -4.8365 -0.0463 1.0150 H 1 UNK 0.0696 21 H9 -5.8213 -1.0863 0.0223 H 1 UNK 0.0696 22 H10 -7.7760 0.5646 0.2428 H 1 UNK 0.0231 23 H11 -7.5127 2.2382 -0.1847 H 1 UNK 0.0231 24 H12 -6.7713 1.5766 1.2525 H 1 UNK 0.0231 @BOND 1 8 4 1 2 1 5 1 3 1 10 1 4 9 10 1 5 9 11 1 6 5 4 ar 7 5 6 ar 8 4 3 ar 9 6 7 ar 10 3 2 ar 11 7 2 ar 12 3 12 1 13 6 13 1 14 7 14 1 15 8 15 1 16 8 16 1 17 8 17 1 18 9 18 1 19 9 19 1 20 10 20 1 21 10 21 1 22 11 22 1 23 11 23 1 24 11 24 1 @MOLECULE FDBF02558 16 15 0 0 0 SMALL GASTEIGER @ATOM 1 O -4.0110 -0.5600 -0.7900 O.3 1 UNK -0.3949 2 O1 -7.6700 2.5190 -0.3250 O.3 1 UNK -0.3829 3 C -8.8300 2.9120 0.3960 C.3 1 UNK 0.0364 4 C1 -5.8460 0.9660 -0.5680 C.3 1 UNK -0.0062 5 C2 -5.1490 -0.2540 0.0130 C.3 1 UNK 0.0463 6 C3 -7.0670 1.3660 0.2460 C.3 1 UNK 0.0494 7 H -3.5590 -1.3378 -0.4272 H 1 UNK 0.2094 8 H1 -9.2566 3.7806 -0.0607 H 1 UNK 0.0523 9 H2 -8.5624 3.1359 1.4075 H 1 UNK 0.0523 10 H3 -9.5443 2.1155 0.3840 H 1 UNK 0.0523 11 H4 -6.1551 0.7437 -1.5680 H 1 UNK 0.0309 12 H5 -5.1543 1.7821 -0.5491 H 1 UNK 0.0309 13 H6 -4.8365 -0.0463 1.0150 H 1 UNK 0.0558 14 H7 -5.8213 -1.0863 0.0223 H 1 UNK 0.0558 15 H8 -6.7689 1.5818 1.2507 H 1 UNK 0.0560 16 H9 -7.7720 0.5611 0.2439 H 1 UNK 0.0560 @BOND 1 1 5 1 2 4 5 1 3 4 6 1 4 2 6 1 5 2 3 1 6 1 7 1 7 3 8 1 8 3 9 1 9 3 10 1 10 4 11 1 11 4 12 1 12 5 13 1 13 5 14 1 14 6 15 1 15 6 16 1 @MOLECULE FDBF02559 27 27 0 0 0 SMALL GASTEIGER @ATOM 1 O -4.0110 -0.5600 -0.7900 O.3 1 UNK -0.4916 2 C 0.6890 -0.6330 0.5660 C.3 1 UNK -0.0220 3 N -0.8220 -2.4290 1.1120 N.ar 1 UNK -0.2597 4 C1 -0.6860 -1.2330 0.5040 C.ar 1 UNK 0.0446 5 C2 -1.7050 -0.5610 -0.1430 C.ar 1 UNK 0.0122 6 C3 -2.9590 -1.1620 -0.1690 C.ar 1 UNK 0.1265 7 C4 -3.1460 -2.3950 0.4450 C.ar 1 UNK -0.0015 8 C5 -2.0550 -2.9820 1.0670 C.ar 1 UNK 0.0313 9 C6 -1.4800 0.7590 -0.7980 C.3 1 UNK -0.0345 10 C7 -5.8460 0.9660 -0.5680 C.3 1 UNK -0.0215 11 C8 -5.1490 -0.2540 0.0130 C.3 1 UNK 0.0893 12 C9 -7.0670 1.3660 0.2460 C.3 1 UNK -0.0622 13 H 0.6905 0.3086 0.0577 H 1 UNK 0.0293 14 H1 1.3877 -1.2932 0.0960 H 1 UNK 0.0293 15 H2 0.9686 -0.4868 1.5884 H 1 UNK 0.0293 16 H3 -4.0679 -2.8588 0.4380 H 1 UNK 0.0669 17 H4 -2.1923 -3.8972 1.5237 H 1 UNK 0.0831 18 H5 -2.3945 1.1002 -1.2363 H 1 UNK 0.0279 19 H6 -0.7357 0.6569 -1.5598 H 1 UNK 0.0279 20 H7 -1.1483 1.4675 -0.0680 H 1 UNK 0.0279 21 H8 -6.1551 0.7437 -1.5680 H 1 UNK 0.0295 22 H9 -5.1543 1.7821 -0.5491 H 1 UNK 0.0295 23 H10 -4.8365 -0.0463 1.0150 H 1 UNK 0.0696 24 H11 -5.8213 -1.0863 0.0223 H 1 UNK 0.0696 25 H12 -7.7760 0.5646 0.2428 H 1 UNK 0.0231 26 H13 -7.5127 2.2382 -0.1847 H 1 UNK 0.0231 27 H14 -6.7713 1.5766 1.2525 H 1 UNK 0.0231 @BOND 1 9 5 1 2 1 6 1 3 1 11 1 4 10 11 1 5 10 12 1 6 6 5 ar 7 6 7 ar 8 5 4 ar 9 7 8 ar 10 4 2 1 11 4 3 ar 12 8 3 ar 13 2 13 1 14 2 14 1 15 2 15 1 16 7 16 1 17 8 17 1 18 9 18 1 19 9 19 1 20 9 20 1 21 10 21 1 22 10 22 1 23 11 23 1 24 11 24 1 25 12 25 1 26 12 26 1 27 12 27 1 @MOLECULE FDBF02560 11 10 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.8830 -3.5590 1.9100 C.3 1 UNK 0.0881 2 C1 -3.7890 -3.9780 3.3620 C.3 1 UNK -0.0306 3 O -1.7390 -1.3010 0.2360 O.co2 1 UNK -0.5151 4 C2 -2.7900 -2.1670 0.3430 C.2 1 UNK 0.2330 5 O1 -2.8300 -2.6330 1.6230 O.3 1 UNK -0.4778 6 O2 -3.5620 -2.4690 -0.5570 O.co2 1 UNK -0.5151 7 H -3.7854 -4.4193 1.2813 H 1 UNK 0.0694 8 H1 -4.8306 -3.0966 1.7278 H 1 UNK 0.0694 9 H2 -2.8401 -4.4397 3.5393 H 1 UNK 0.0262 10 H3 -4.5711 -4.6737 3.5838 H 1 UNK 0.0262 11 H4 -3.8893 -3.1167 3.9890 H 1 UNK 0.0262 @BOND 1 6 4 ar 2 3 4 ar 3 4 5 1 4 5 1 1 5 1 2 1 6 1 7 1 7 1 8 1 8 2 9 1 9 2 10 1 10 2 11 1 @MOLECULE FDBF02561 16 15 0 0 0 SMALL GASTEIGER @ATOM 1 N 2.7480 0.3080 -1.9420 N.pl3 1 UNK -0.3494 2 N1 2.9430 -0.6460 0.2450 N.2 1 UNK -0.2742 3 C 2.2700 -0.0930 -0.7140 C.2 1 UNK 0.0735 4 C1 4.3670 -0.8600 0.0260 C.3 1 UNK 0.0466 5 C2 5.1280 0.3770 0.4790 C.3 1 UNK -0.0429 6 C3 4.8030 -2.1020 0.7900 C.3 1 UNK -0.0429 7 H 2.1389 0.7198 -2.5967 H 1 UNK 0.1431 8 H1 3.6987 0.1828 -2.1650 H 1 UNK 0.1431 9 H2 1.2653 0.0644 -0.5386 H 1 UNK 0.0991 10 H3 4.5756 -1.0172 -1.0116 H 1 UNK 0.0539 11 H4 4.9346 0.5548 1.5162 H 1 UNK 0.0250 12 H5 4.8078 1.2223 -0.0935 H 1 UNK 0.0250 13 H6 6.1769 0.2239 0.3329 H 1 UNK 0.0250 14 H7 4.6037 -1.9676 1.8327 H 1 UNK 0.0250 15 H8 5.8512 -2.2604 0.6448 H 1 UNK 0.0250 16 H9 4.2606 -2.9511 0.4297 H 1 UNK 0.0250 @BOND 1 1 3 1 2 2 4 1 3 2 3 2 4 4 5 1 5 4 6 1 6 1 7 1 7 1 8 1 8 3 9 1 9 4 10 1 10 5 11 1 11 5 12 1 12 5 13 1 13 6 14 1 14 6 15 1 15 6 16 1 @MOLECULE FDBF02562 17 17 0 0 0 SMALL GASTEIGER @ATOM 1 C 6.1090 -2.5560 0.2590 C.3 1 UNK -0.0291 2 C1 5.0820 -3.6490 0.5530 C.3 1 UNK -0.0612 3 N 4.4520 0.5300 -1.1300 N.ar 1 UNK -0.2630 4 C2 4.3700 1.2570 -0.0020 C.ar 1 UNK 0.0276 5 C3 4.8110 0.8530 1.2390 C.ar 1 UNK -0.0433 6 C4 5.3870 -0.4090 1.3310 C.ar 1 UNK -0.0557 7 C5 5.4960 -1.2020 0.1940 C.ar 1 UNK -0.0295 8 C6 5.0170 -0.6910 -1.0020 C.ar 1 UNK 0.0307 9 H 6.8475 -2.5617 1.0332 H 1 UNK 0.0311 10 H1 6.5409 -2.7640 -0.6976 H 1 UNK 0.0311 11 H2 4.6314 -3.4678 1.5064 H 1 UNK 0.0233 12 H3 5.5685 -4.6019 0.5637 H 1 UNK 0.0233 13 H4 4.3271 -3.6424 -0.2053 H 1 UNK 0.0233 14 H5 3.9420 2.1935 -0.0715 H 1 UNK 0.0829 15 H6 4.7176 1.4623 2.0667 H 1 UNK 0.0633 16 H7 5.7323 -0.7559 2.2396 H 1 UNK 0.0621 17 H8 5.0967 -1.2789 -1.8465 H 1 UNK 0.0832 @BOND 1 3 8 ar 2 3 4 ar 3 8 7 ar 4 4 5 ar 5 7 1 1 6 7 6 ar 7 1 2 1 8 5 6 ar 9 1 9 1 10 1 10 1 11 2 11 1 12 2 12 1 13 2 13 1 14 4 14 1 15 5 15 1 16 6 16 1 17 8 17 1 @MOLECULE FDBF02563 20 20 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.7380 2.6210 -0.1400 C.3 1 UNK -0.0224 2 C1 6.1090 -2.5560 0.2590 C.3 1 UNK -0.0291 3 C2 5.0820 -3.6490 0.5530 C.3 1 UNK -0.0612 4 N 4.4520 0.5300 -1.1300 N.ar 1 UNK -0.2599 5 C3 4.3700 1.2570 -0.0020 C.ar 1 UNK 0.0382 6 C4 4.8110 0.8530 1.2390 C.ar 1 UNK -0.0404 7 C5 5.3870 -0.4090 1.3310 C.ar 1 UNK -0.0555 8 C6 5.4960 -1.2020 0.1940 C.ar 1 UNK -0.0295 9 C7 5.0170 -0.6910 -1.0020 C.ar 1 UNK 0.0310 10 H 3.4522 2.7802 -1.1587 H 1 UNK 0.0292 11 H1 4.4415 3.3715 0.1545 H 1 UNK 0.0292 12 H2 2.8724 2.6780 0.4864 H 1 UNK 0.0292 13 H3 6.8475 -2.5617 1.0332 H 1 UNK 0.0311 14 H4 6.5409 -2.7640 -0.6976 H 1 UNK 0.0311 15 H5 4.6314 -3.4678 1.5064 H 1 UNK 0.0233 16 H6 5.5685 -4.6019 0.5637 H 1 UNK 0.0233 17 H7 4.3271 -3.6424 -0.2053 H 1 UNK 0.0233 18 H8 4.7176 1.4623 2.0667 H 1 UNK 0.0635 19 H9 5.7323 -0.7559 2.2396 H 1 UNK 0.0621 20 H10 5.0967 -1.2789 -1.8465 H 1 UNK 0.0832 @BOND 1 4 9 ar 2 4 5 ar 3 9 8 ar 4 1 5 1 5 5 6 ar 6 8 2 1 7 8 7 ar 8 2 3 1 9 6 7 ar 10 1 10 1 11 1 11 1 12 1 12 1 13 2 13 1 14 2 14 1 15 3 15 1 16 3 16 1 17 3 17 1 18 6 18 1 19 7 19 1 20 9 20 1 @MOLECULE FDBF02564 18 18 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.7380 2.6210 -0.1400 C.3 1 UNK 0.0128 2 C1 2.2290 2.5850 0.0760 C.3 1 UNK 0.0496 3 O 1.6200 1.7560 -0.9120 O.3 1 UNK -0.3946 4 N 4.4520 0.5300 -1.1300 N.ar 1 UNK -0.2598 5 C2 4.3700 1.2570 -0.0020 C.ar 1 UNK 0.0434 6 C3 4.8110 0.8530 1.2390 C.ar 1 UNK -0.0403 7 C4 5.3870 -0.4090 1.3310 C.ar 1 UNK -0.0586 8 C5 5.4960 -1.2020 0.1940 C.ar 1 UNK -0.0436 9 C6 5.0170 -0.6910 -1.0020 C.ar 1 UNK 0.0279 10 H 3.9359 2.9939 -1.1232 H 1 UNK 0.0350 11 H1 4.1608 3.2548 0.6112 H 1 UNK 0.0350 12 H2 2.0185 2.1919 1.0486 H 1 UNK 0.0561 13 H3 1.8365 3.5772 -0.0041 H 1 UNK 0.0561 14 H4 1.9741 0.8557 -0.8416 H 1 UNK 0.2094 15 H5 4.7176 1.4623 2.0667 H 1 UNK 0.0635 16 H6 5.7323 -0.7559 2.2396 H 1 UNK 0.0619 17 H7 5.9203 -2.1417 0.2393 H 1 UNK 0.0633 18 H8 5.0967 -1.2789 -1.8465 H 1 UNK 0.0829 @BOND 1 4 9 ar 2 4 5 ar 3 9 8 ar 4 3 2 1 5 1 5 1 6 1 2 1 7 5 6 ar 8 8 7 ar 9 6 7 ar 10 1 10 1 11 1 11 1 12 2 12 1 13 2 13 1 14 3 14 1 15 6 15 1 16 7 16 1 17 8 17 1 18 9 18 1 @MOLECULE FDBF02565 23 23 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.7380 2.6210 -0.1400 C.3 1 UNK -0.0132 2 C1 6.1090 -2.5560 0.2590 C.3 1 UNK -0.0291 3 C2 5.0820 -3.6490 0.5530 C.3 1 UNK -0.0612 4 C3 2.2290 2.5850 0.0760 C.3 1 UNK -0.0598 5 N 4.4520 0.5300 -1.1300 N.ar 1 UNK -0.2596 6 C4 4.3700 1.2570 -0.0020 C.ar 1 UNK 0.0410 7 C5 4.8110 0.8530 1.2390 C.ar 1 UNK -0.0401 8 C6 5.3870 -0.4090 1.3310 C.ar 1 UNK -0.0555 9 C7 5.4960 -1.2020 0.1940 C.ar 1 UNK -0.0295 10 C8 5.0170 -0.6910 -1.0020 C.ar 1 UNK 0.0310 11 H 3.9359 2.9939 -1.1232 H 1 UNK 0.0326 12 H1 4.1608 3.2548 0.6112 H 1 UNK 0.0326 13 H2 6.8475 -2.5617 1.0332 H 1 UNK 0.0311 14 H3 6.5409 -2.7640 -0.6976 H 1 UNK 0.0311 15 H4 4.6314 -3.4678 1.5064 H 1 UNK 0.0233 16 H5 5.5685 -4.6019 0.5637 H 1 UNK 0.0233 17 H6 4.3271 -3.6424 -0.2053 H 1 UNK 0.0233 18 H7 1.7778 1.9566 -0.6632 H 1 UNK 0.0233 19 H8 1.8330 3.5755 -0.0080 H 1 UNK 0.0233 20 H9 2.0174 2.1977 1.0507 H 1 UNK 0.0233 21 H10 4.7176 1.4623 2.0667 H 1 UNK 0.0636 22 H11 5.7323 -0.7559 2.2396 H 1 UNK 0.0621 23 H12 5.0967 -1.2789 -1.8465 H 1 UNK 0.0832 @BOND 1 5 10 ar 2 5 6 ar 3 10 9 ar 4 1 6 1 5 1 4 1 6 6 7 ar 7 9 2 1 8 9 8 ar 9 2 3 1 10 7 8 ar 11 1 11 1 12 1 12 1 13 2 13 1 14 2 14 1 15 3 15 1 16 3 16 1 17 3 17 1 18 4 18 1 19 4 19 1 20 4 20 1 21 7 21 1 22 8 22 1 23 10 23 1 @MOLECULE FDBF02566 24 24 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.7380 2.6210 -0.1400 C.3 1 UNK 0.0128 2 C1 6.1090 -2.5560 0.2590 C.3 1 UNK -0.0291 3 C2 5.0820 -3.6490 0.5530 C.3 1 UNK -0.0612 4 C3 2.2290 2.5850 0.0760 C.3 1 UNK 0.0496 5 O 1.6200 1.7560 -0.9120 O.3 1 UNK -0.3946 6 N 4.4520 0.5300 -1.1300 N.ar 1 UNK -0.2595 7 C4 4.3700 1.2570 -0.0020 C.ar 1 UNK 0.0435 8 C5 4.8110 0.8530 1.2390 C.ar 1 UNK -0.0401 9 C6 5.3870 -0.4090 1.3310 C.ar 1 UNK -0.0555 10 C7 5.4960 -1.2020 0.1940 C.ar 1 UNK -0.0295 11 C8 5.0170 -0.6910 -1.0020 C.ar 1 UNK 0.0310 12 H 3.9359 2.9939 -1.1232 H 1 UNK 0.0350 13 H1 4.1608 3.2548 0.6112 H 1 UNK 0.0350 14 H2 6.8475 -2.5617 1.0332 H 1 UNK 0.0311 15 H3 6.5409 -2.7640 -0.6976 H 1 UNK 0.0311 16 H4 4.6314 -3.4678 1.5064 H 1 UNK 0.0233 17 H5 5.5685 -4.6019 0.5637 H 1 UNK 0.0233 18 H6 4.3271 -3.6424 -0.2053 H 1 UNK 0.0233 19 H7 2.0185 2.1919 1.0486 H 1 UNK 0.0561 20 H8 1.8365 3.5772 -0.0041 H 1 UNK 0.0561 21 H9 1.9741 0.8557 -0.8416 H 1 UNK 0.2094 22 H10 4.7176 1.4623 2.0667 H 1 UNK 0.0636 23 H11 5.7323 -0.7559 2.2396 H 1 UNK 0.0621 24 H12 5.0967 -1.2789 -1.8465 H 1 UNK 0.0832 @BOND 1 6 11 ar 2 6 7 ar 3 11 10 ar 4 5 4 1 5 1 7 1 6 1 4 1 7 7 8 ar 8 10 2 1 9 10 9 ar 10 2 3 1 11 8 9 ar 12 1 12 1 13 1 13 1 14 2 14 1 15 2 15 1 16 3 16 1 17 3 17 1 18 3 18 1 19 4 19 1 20 4 20 1 21 5 21 1 22 8 22 1 23 9 23 1 24 11 24 1 @MOLECULE FDBF02567 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 Cl 5.3720 -0.1950 0.6320 Cl 1 UNK -0.0835 2 C 3.7470 0.1800 0.2090 C.ar 1 UNK 0.0410 3 C1 2.9060 0.7840 1.1440 C.ar 1 UNK -0.0424 4 C2 1.5890 1.0910 0.8010 C.ar 1 UNK -0.0472 5 C3 1.1170 0.7920 -0.4750 C.ar 1 UNK 0.0048 6 C4 1.9550 0.1890 -1.4100 C.ar 1 UNK -0.0472 7 C5 3.2720 -0.1180 -1.0670 C.ar 1 UNK -0.0424 8 S -0.5690 1.1840 -0.9140 S.3 1 UNK -0.1426 9 H 3.2579 1.0036 2.0890 H 1 UNK 0.0632 10 H1 0.9658 1.5386 1.4911 H 1 UNK 0.0629 11 H2 1.6023 -0.0303 -2.3548 H 1 UNK 0.0629 12 H3 3.8943 -0.5656 -1.7579 H 1 UNK 0.0632 13 H4 -0.8028 0.8045 -2.1989 H 1 UNK 0.1071 @BOND 1 6 7 ar 2 6 5 ar 3 7 2 ar 4 8 5 1 5 5 4 ar 6 2 1 1 7 2 3 ar 8 4 3 ar 9 3 9 1 10 4 10 1 11 6 11 1 12 7 12 1 13 8 13 1 @MOLECULE FDBF02569 21 20 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.1700 2.0420 -1.0280 C.3 1 UNK -0.0245 2 C1 1.9550 2.8590 -1.4380 C.3 1 UNK -0.0365 3 C2 -1.2190 3.7750 0.3360 C.3 1 UNK 0.0920 4 O -2.3640 4.4750 -0.1600 O.3 1 UNK -0.3868 5 N 0.9030 2.7540 -0.4350 N.4 1 UNK 0.2286 6 C3 -0.2800 3.5010 -0.8410 C.3 1 UNK -0.0073 7 C4 -1.6930 2.5050 1.0400 C.3 1 UNK -0.0339 8 H 3.9295 2.1322 -1.7763 H 1 UNK 0.0281 9 H1 2.8906 1.0142 -0.9255 H 1 UNK 0.0281 10 H2 3.5449 2.4046 -0.0937 H 1 UNK 0.0281 11 H3 1.5860 2.4946 -2.3739 H 1 UNK 0.0811 12 H4 2.2442 3.8852 -1.5279 H 1 UNK 0.0811 13 H5 -0.6727 4.3479 1.0558 H 1 UNK 0.0644 14 H6 -2.8270 3.9201 -0.8070 H 1 UNK 0.2100 15 H7 1.2466 3.1280 0.4496 H 1 UNK 0.2014 16 H8 0.6483 1.7717 -0.3320 H 1 UNK 0.2014 17 H9 -0.8085 2.9356 -1.5798 H 1 UNK 0.0839 18 H10 0.0430 4.4434 -1.2315 H 1 UNK 0.0839 19 H11 -2.2464 1.9010 0.3516 H 1 UNK 0.0256 20 H12 -2.3191 2.7681 1.8669 H 1 UNK 0.0256 21 H13 -0.8456 1.9563 1.3946 H 1 UNK 0.0256 @BOND 1 2 1 1 2 2 5 1 3 6 5 1 4 6 3 1 5 4 3 1 6 3 7 1 7 1 8 1 8 1 9 1 9 1 10 1 10 2 11 1 11 2 12 1 12 3 13 1 13 4 14 1 14 5 15 1 15 5 16 1 16 6 17 1 17 6 18 1 18 7 19 1 19 7 20 1 20 7 21 1 @MOLECULE FDBF02570 14 14 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.0460 -0.5340 -0.5910 C.ar 1 UNK 0.0352 2 C1 4.4410 0.7460 -0.2210 C.ar 1 UNK -0.0462 3 C2 4.7740 1.6770 -1.2050 C.ar 1 UNK -0.0607 4 C3 4.7110 1.3200 -2.5520 C.ar 1 UNK -0.0617 5 C4 4.3140 0.0330 -2.9150 C.ar 1 UNK -0.0607 6 C5 3.9800 -0.8980 -1.9310 C.ar 1 UNK -0.0462 7 S 3.6150 -1.7370 0.6820 S.3 1 UNK 0.0256 8 O 4.2390 -1.2510 1.9530 O.3 1 UNK -0.3244 9 H 4.4877 1.0064 0.7765 H 1 UNK 0.0629 10 H1 5.0668 2.6295 -0.9365 H 1 UNK 0.0618 11 H2 4.9582 2.0082 -3.2802 H 1 UNK 0.0618 12 H3 4.2673 -0.2306 -3.9117 H 1 UNK 0.0618 13 H4 3.6858 -1.8509 -2.1963 H 1 UNK 0.0629 14 H5 4.0334 -1.8696 2.6713 H 1 UNK 0.2277 @BOND 1 5 4 ar 2 5 6 ar 3 4 3 ar 4 6 1 ar 5 3 2 ar 6 1 2 ar 7 1 7 1 8 7 8 1 9 2 9 1 10 3 10 1 11 4 11 1 12 5 12 1 13 6 13 1 14 8 14 1 @MOLECULE FDBF02571 21 21 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.0460 -0.5340 -0.5910 C.ar 1 UNK 0.0233 2 C1 4.4410 0.7460 -0.2210 C.ar 1 UNK -0.0470 3 C2 4.7740 1.6770 -1.2050 C.ar 1 UNK -0.0607 4 C3 4.7110 1.3200 -2.5520 C.ar 1 UNK -0.0617 5 C4 4.3140 0.0330 -2.9150 C.ar 1 UNK -0.0607 6 C5 3.9800 -0.8980 -1.9310 C.ar 1 UNK -0.0470 7 C6 1.8430 -1.3350 0.7720 C.3 1 UNK 0.0102 8 C7 1.1360 -2.2330 1.7780 C.3 1 UNK -0.0546 9 S 3.6150 -1.7370 0.6820 S.3 1 UNK -0.0535 10 O 4.2390 -1.2510 1.9530 O.3 1 UNK -0.3356 11 H 4.4877 1.0064 0.7765 H 1 UNK 0.0629 12 H1 5.0668 2.6295 -0.9365 H 1 UNK 0.0618 13 H2 4.9582 2.0082 -3.2802 H 1 UNK 0.0618 14 H3 4.2673 -0.2306 -3.9117 H 1 UNK 0.0618 15 H4 3.6858 -1.8509 -2.1963 H 1 UNK 0.0629 16 H5 1.4022 -1.4740 -0.1930 H 1 UNK 0.0390 17 H6 1.7373 -0.3177 1.0863 H 1 UNK 0.0390 18 H7 1.2342 -3.2545 1.4750 H 1 UNK 0.0238 19 H8 0.0992 -1.9721 1.8220 H 1 UNK 0.0238 20 H9 1.5777 -2.1034 2.7439 H 1 UNK 0.0238 21 H10 5.1887 -1.4481 1.9429 H 1 UNK 0.2267 @BOND 1 5 4 ar 2 5 6 ar 3 4 3 ar 4 6 1 ar 5 3 2 ar 6 1 2 ar 7 1 9 1 8 9 7 1 9 9 10 1 10 7 8 1 11 2 11 1 12 3 12 1 13 4 13 1 14 5 14 1 15 6 15 1 16 7 16 1 17 7 17 1 18 8 18 1 19 8 19 1 20 8 20 1 21 10 21 1 @MOLECULE FDBF02572 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 N 1.4570 -2.9730 -0.3410 N.ar 1 UNK -0.2632 2 C 1.8200 -2.3980 -1.5090 C.ar 1 UNK 0.0286 3 C1 2.9570 -1.6230 -1.6720 C.ar 1 UNK -0.0304 4 C2 3.7740 -1.4270 -0.5640 C.ar 1 UNK 0.0076 5 C3 3.4350 -2.0030 0.6550 C.ar 1 UNK -0.0304 6 C4 2.2760 -2.7600 0.7130 C.ar 1 UNK 0.0286 7 S 5.2600 -0.4370 -0.7080 S.3 1 UNK -0.1425 8 H 1.2127 -2.5453 -2.3303 H 1 UNK 0.0830 9 H1 3.1900 -1.2047 -2.5862 H 1 UNK 0.0644 10 H2 4.0274 -1.8710 1.4897 H 1 UNK 0.0644 11 H3 2.0222 -3.1878 1.6172 H 1 UNK 0.0830 12 H4 5.3806 0.0167 -1.9844 H 1 UNK 0.1071 @BOND 1 3 2 ar 2 3 4 ar 3 2 1 ar 4 7 4 1 5 4 5 ar 6 1 6 ar 7 5 6 ar 8 2 8 1 9 3 9 1 10 5 10 1 11 6 11 1 12 7 12 1 @MOLECULE FDBF02573 15 15 0 0 0 SMALL GASTEIGER @ATOM 1 N 1.4570 -2.9730 -0.3410 N.ar 1 UNK -0.2632 2 C 1.8200 -2.3980 -1.5090 C.ar 1 UNK 0.0286 3 C1 2.9570 -1.6230 -1.6720 C.ar 1 UNK -0.0302 4 C2 3.7740 -1.4270 -0.5640 C.ar 1 UNK 0.0105 5 C3 3.4350 -2.0030 0.6550 C.ar 1 UNK -0.0302 6 C4 2.2760 -2.7600 0.7130 C.ar 1 UNK 0.0286 7 C5 4.5870 1.1600 -1.2250 C.3 1 UNK -0.0135 8 S 5.2600 -0.4370 -0.7080 S.3 1 UNK -0.1285 9 H 1.2127 -2.5453 -2.3303 H 1 UNK 0.0830 10 H1 3.1900 -1.2047 -2.5862 H 1 UNK 0.0644 11 H2 4.0274 -1.8710 1.4897 H 1 UNK 0.0644 12 H3 2.0222 -3.1878 1.6172 H 1 UNK 0.0830 13 H4 5.3863 1.8602 -1.3502 H 1 UNK 0.0344 14 H5 3.9106 1.5206 -0.4784 H 1 UNK 0.0344 15 H6 4.0659 1.0441 -2.1523 H 1 UNK 0.0344 @BOND 1 3 2 ar 2 3 4 ar 3 2 1 ar 4 7 8 1 5 8 4 1 6 4 5 ar 7 1 6 ar 8 5 6 ar 9 2 9 1 10 3 10 1 11 5 11 1 12 6 12 1 13 7 13 1 14 7 14 1 15 7 15 1 @MOLECULE FDBF02574 18 19 0 0 0 SMALL GASTEIGER @ATOM 1 N 11.3630 1.2000 -1.7940 N.ar 1 UNK -0.0784 2 C 11.5140 0.9530 -0.4800 C.ar 1 UNK 0.1133 3 C1 12.8650 0.9670 -0.1530 C.ar 1 UNK 0.0050 4 C2 13.4890 1.2450 -1.3660 C.ar 1 UNK 0.1248 5 O 12.5980 1.3950 -2.3920 O.2 1 UNK -0.3624 6 C3 8.3230 0.2380 2.3000 C.ar 1 UNK -0.0617 7 C4 8.0500 0.4410 0.9450 C.ar 1 UNK -0.0611 8 C5 9.0840 0.6770 0.0350 C.ar 1 UNK -0.0525 9 C6 10.4100 0.7060 0.4740 C.ar 1 UNK 0.0036 10 C7 10.6920 0.5010 1.8270 C.ar 1 UNK -0.0525 11 C8 9.6530 0.2730 2.7310 C.ar 1 UNK -0.0611 12 H 13.3012 0.8090 0.7688 H 1 UNK 0.0671 13 H1 14.5115 1.3286 -1.4783 H 1 UNK 0.1057 14 H2 7.5576 0.0654 2.9703 H 1 UNK 0.0618 15 H3 7.0734 0.4164 0.6122 H 1 UNK 0.0618 16 H4 8.8678 0.8300 -0.9624 H 1 UNK 0.0624 17 H5 11.6692 0.5182 2.1583 H 1 UNK 0.0624 18 H6 9.8690 0.1285 3.7297 H 1 UNK 0.0618 @BOND 1 5 1 ar 2 5 4 ar 3 1 2 ar 4 4 3 ar 5 2 3 ar 6 2 9 1 7 8 9 ar 8 8 7 ar 9 9 10 ar 10 7 6 ar 11 10 11 ar 12 6 11 ar 13 3 12 1 14 4 13 1 15 6 14 1 16 7 15 1 17 8 16 1 18 10 17 1 19 11 18 1 @MOLECULE FDBF02575 18 19 0 0 0 SMALL GASTEIGER @ATOM 1 N 11.3630 1.2000 -1.7940 N.ar 1 UNK -0.0861 2 C 11.5140 0.9530 -0.4800 C.ar 1 UNK 0.0706 3 C1 12.8650 0.9670 -0.1530 C.ar 1 UNK 0.0051 4 C2 13.4890 1.2450 -1.3660 C.ar 1 UNK 0.1672 5 O 12.5980 1.3950 -2.3920 O.2 1 UNK -0.3547 6 C3 14.9570 1.3660 -1.5280 C.ar 1 UNK 0.0199 7 C4 15.5000 1.6720 -2.7790 C.ar 1 UNK -0.0510 8 C5 16.8840 1.7790 -2.9350 C.ar 1 UNK -0.0611 9 C6 17.7360 1.5810 -1.8440 C.ar 1 UNK -0.0617 10 C7 17.1890 1.2850 -0.5910 C.ar 1 UNK -0.0611 11 C8 15.8050 1.1770 -0.4340 C.ar 1 UNK -0.0510 12 H 10.7436 0.7795 0.1844 H 1 UNK 0.0864 13 H1 13.3012 0.8090 0.7688 H 1 UNK 0.0672 14 H2 14.8774 1.8191 -3.5888 H 1 UNK 0.0625 15 H3 17.2800 2.0055 -3.8607 H 1 UNK 0.0618 16 H4 18.7587 1.6526 -1.9621 H 1 UNK 0.0618 17 H5 17.8105 1.1458 0.2210 H 1 UNK 0.0618 18 H6 15.4079 0.9570 0.4928 H 1 UNK 0.0625 @BOND 1 8 7 ar 2 8 9 ar 3 7 6 ar 4 5 1 ar 5 5 4 ar 6 9 10 ar 7 1 2 ar 8 6 4 1 9 6 11 ar 10 4 3 ar 11 10 11 ar 12 2 3 ar 13 2 12 1 14 3 13 1 15 7 14 1 16 8 15 1 17 9 16 1 18 10 17 1 19 11 18 1 @MOLECULE FDBF02576 19 20 0 0 0 SMALL GASTEIGER @ATOM 1 O 19.1170 1.6800 -2.0240 O.3 1 UNK -0.5068 2 N 11.3630 1.2000 -1.7940 N.ar 1 UNK -0.0861 3 C 11.5140 0.9530 -0.4800 C.ar 1 UNK 0.0706 4 C1 12.8650 0.9670 -0.1530 C.ar 1 UNK 0.0051 5 C2 13.4890 1.2450 -1.3660 C.ar 1 UNK 0.1672 6 O1 12.5980 1.3950 -2.3920 O.2 1 UNK -0.3547 7 C3 14.9570 1.3660 -1.5280 C.ar 1 UNK 0.0202 8 C4 15.5000 1.6720 -2.7790 C.ar 1 UNK -0.0475 9 C5 16.8840 1.7790 -2.9350 C.ar 1 UNK -0.0195 10 C6 17.7360 1.5810 -1.8440 C.ar 1 UNK 0.1169 11 C7 17.1890 1.2850 -0.5910 C.ar 1 UNK -0.0195 12 C8 15.8050 1.1770 -0.4340 C.ar 1 UNK -0.0475 13 H 19.4661 1.8791 -2.8705 H 1 UNK 0.2921 14 H1 10.7436 0.7795 0.1844 H 1 UNK 0.0864 15 H2 13.3012 0.8090 0.7688 H 1 UNK 0.0672 16 H3 14.8774 1.8191 -3.5888 H 1 UNK 0.0626 17 H4 17.2800 2.0055 -3.8607 H 1 UNK 0.0654 18 H5 17.8105 1.1458 0.2210 H 1 UNK 0.0654 19 H6 15.4079 0.9570 0.4928 H 1 UNK 0.0626 @BOND 1 9 8 ar 2 9 10 ar 3 8 7 ar 4 6 2 ar 5 6 5 ar 6 1 10 1 7 10 11 ar 8 2 3 ar 9 7 5 1 10 7 12 ar 11 5 4 ar 12 11 12 ar 13 3 4 ar 14 1 13 1 15 3 14 1 16 4 15 1 17 8 16 1 18 9 17 1 19 11 18 1 20 12 19 1 @MOLECULE FDBF02577 22 23 0 0 0 SMALL GASTEIGER @ATOM 1 O 19.1170 1.6800 -2.0240 O.3 1 UNK -0.4951 2 N 11.3630 1.2000 -1.7940 N.ar 1 UNK -0.0861 3 C 11.5140 0.9530 -0.4800 C.ar 1 UNK 0.0706 4 C1 12.8650 0.9670 -0.1530 C.ar 1 UNK 0.0051 5 C2 13.4890 1.2450 -1.3660 C.ar 1 UNK 0.1672 6 O1 12.5980 1.3950 -2.3920 O.2 1 UNK -0.3547 7 C3 14.9570 1.3660 -1.5280 C.ar 1 UNK 0.0202 8 C4 15.5000 1.6720 -2.7790 C.ar 1 UNK -0.0475 9 C5 16.8840 1.7790 -2.9350 C.ar 1 UNK -0.0193 10 C6 17.7360 1.5810 -1.8440 C.ar 1 UNK 0.1201 11 C7 17.1890 1.2850 -0.5910 C.ar 1 UNK -0.0193 12 C8 15.8050 1.1770 -0.4340 C.ar 1 UNK -0.0475 13 C9 19.9070 1.4110 -0.8580 C.3 1 UNK 0.0788 14 H 10.7436 0.7795 0.1844 H 1 UNK 0.0864 15 H1 13.3012 0.8090 0.7688 H 1 UNK 0.0672 16 H2 14.8774 1.8191 -3.5888 H 1 UNK 0.0626 17 H3 17.2800 2.0055 -3.8607 H 1 UNK 0.0654 18 H4 17.8105 1.1458 0.2210 H 1 UNK 0.0654 19 H5 15.4079 0.9570 0.4928 H 1 UNK 0.0626 20 H6 20.9446 1.5125 -1.0990 H 1 UNK 0.0660 21 H7 19.7153 0.4142 -0.5195 H 1 UNK 0.0660 22 H8 19.6506 2.1055 -0.0855 H 1 UNK 0.0660 @BOND 1 9 8 ar 2 9 10 ar 3 8 7 ar 4 6 2 ar 5 6 5 ar 6 1 10 1 7 1 13 1 8 10 11 ar 9 2 3 ar 10 7 5 1 11 7 12 ar 12 5 4 ar 13 11 12 ar 14 3 4 ar 15 3 14 1 16 4 15 1 17 8 16 1 18 9 17 1 19 11 18 1 20 12 19 1 21 13 20 1 22 13 21 1 23 13 22 1 @MOLECULE FDBF02578 25 26 0 0 0 SMALL GASTEIGER @ATOM 1 N 11.3630 1.2000 -1.7940 N.ar 1 UNK -0.0861 2 C 11.5140 0.9530 -0.4800 C.ar 1 UNK 0.0706 3 C1 12.8650 0.9670 -0.1530 C.ar 1 UNK 0.0051 4 C2 13.4890 1.2450 -1.3660 C.ar 1 UNK 0.1672 5 O 12.5980 1.3950 -2.3920 O.2 1 UNK -0.3547 6 O1 19.1170 1.6800 -2.0240 O.3 1 UNK -0.4922 7 C3 14.9570 1.3660 -1.5280 C.ar 1 UNK 0.0202 8 C4 15.5000 1.6720 -2.7790 C.ar 1 UNK -0.0475 9 C5 16.8840 1.7790 -2.9350 C.ar 1 UNK -0.0193 10 C6 17.7360 1.5810 -1.8440 C.ar 1 UNK 0.1205 11 C7 17.1890 1.2850 -0.5910 C.ar 1 UNK -0.0193 12 C8 15.8050 1.1770 -0.4340 C.ar 1 UNK -0.0475 13 C9 21.4010 1.5390 -1.2060 C.3 1 UNK -0.0307 14 C10 19.9070 1.4110 -0.8580 C.3 1 UNK 0.0868 15 H 10.7436 0.7795 0.1844 H 1 UNK 0.0864 16 H1 13.3012 0.8090 0.7688 H 1 UNK 0.0672 17 H2 14.8774 1.8191 -3.5888 H 1 UNK 0.0626 18 H3 17.2800 2.0055 -3.8607 H 1 UNK 0.0654 19 H4 17.8105 1.1458 0.2210 H 1 UNK 0.0654 20 H5 15.4079 0.9570 0.4928 H 1 UNK 0.0626 21 H6 21.9887 1.3379 -0.3347 H 1 UNK 0.0262 22 H7 21.6030 2.5314 -1.5513 H 1 UNK 0.0262 23 H8 21.6498 0.8366 -1.9739 H 1 UNK 0.0262 24 H9 19.7056 0.4185 -0.5125 H 1 UNK 0.0694 25 H10 19.6592 2.1144 -0.0907 H 1 UNK 0.0694 @BOND 1 9 8 ar 2 9 10 ar 3 8 7 ar 4 5 1 ar 5 5 4 ar 6 6 10 1 7 6 14 1 8 10 11 ar 9 1 2 ar 10 7 4 1 11 7 12 ar 12 4 3 ar 13 13 14 1 14 11 12 ar 15 2 3 ar 16 2 15 1 17 3 16 1 18 8 17 1 19 9 18 1 20 11 19 1 21 12 20 1 22 13 21 1 23 13 22 1 24 13 23 1 25 14 24 1 26 14 25 1 @MOLECULE FDBF02579 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 N 11.3630 1.2000 -1.7940 N.ar 1 UNK -0.0868 2 C 11.5140 0.9530 -0.4800 C.ar 1 UNK 0.0700 3 C1 12.8650 0.9670 -0.1530 C.ar 1 UNK -0.0030 4 C2 13.4890 1.2450 -1.3660 C.ar 1 UNK 0.1242 5 O 12.5980 1.3950 -2.3920 O.2 1 UNK -0.3630 6 H 10.7436 0.7795 0.1844 H 1 UNK 0.0864 7 H1 13.3012 0.8090 0.7688 H 1 UNK 0.0665 8 H2 14.5115 1.3286 -1.4783 H 1 UNK 0.1057 @BOND 1 1 2 ar 2 1 5 ar 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 2 6 1 7 3 7 1 8 4 8 1 @MOLECULE FDBF02580 15 14 0 0 0 SMALL GASTEIGER @ATOM 1 S 2.3080 -1.0840 0.0330 S.3 1 UNK -0.1730 2 N -1.5450 0.1870 -0.0110 N.4 1 UNK 0.2254 3 C -2.8080 -0.5390 0.0030 C.3 1 UNK -0.0448 4 C1 0.8900 0.0520 0.0220 C.3 1 UNK 0.0308 5 C2 -0.4160 -0.7330 -0.0020 C.3 1 UNK -0.0249 6 H 3.4633 -0.3668 0.0544 H 1 UNK 0.1018 7 H1 -1.5000 0.7625 -0.8519 H 1 UNK 0.2011 8 H2 -1.4958 0.7711 0.8238 H 1 UNK 0.2011 9 H3 -2.8739 -1.1569 -0.8680 H 1 UNK 0.0777 10 H4 -3.6199 0.1579 0.0082 H 1 UNK 0.0777 11 H5 -2.8578 -1.1512 0.8792 H 1 UNK 0.0777 12 H6 0.9193 0.6617 0.9008 H 1 UNK 0.0426 13 H7 0.9430 0.6666 -0.8523 H 1 UNK 0.0426 14 H8 -0.4477 -1.3428 -0.8807 H 1 UNK 0.0822 15 H9 -0.4719 -1.3521 0.8689 H 1 UNK 0.0822 @BOND 1 2 5 1 2 2 3 1 3 5 4 1 4 4 1 1 5 1 6 1 6 2 7 1 7 2 8 1 8 3 9 1 9 3 10 1 10 3 11 1 11 4 12 1 12 4 13 1 13 5 14 1 14 5 15 1 @MOLECULE FDBF02581 18 17 0 0 0 SMALL GASTEIGER @ATOM 1 S 2.3080 -1.0840 0.0330 S.3 1 UNK -0.1730 2 N -1.5450 0.1870 -0.0110 N.4 1 UNK 0.2274 3 C -4.0130 0.4050 -0.0170 C.3 1 UNK -0.0245 4 C1 -2.8080 -0.5390 0.0030 C.3 1 UNK -0.0365 5 C2 0.8900 0.0520 0.0220 C.3 1 UNK 0.0308 6 C3 -0.4160 -0.7330 -0.0020 C.3 1 UNK -0.0247 7 H 3.4633 -0.3668 0.0544 H 1 UNK 0.1018 8 H1 -1.5000 0.7625 -0.8519 H 1 UNK 0.2014 9 H2 -1.4958 0.7711 0.8238 H 1 UNK 0.2014 10 H3 -4.9160 -0.1690 -0.0059 H 1 UNK 0.0281 11 H4 -3.9821 1.0041 -0.9030 H 1 UNK 0.0281 12 H5 -3.9832 1.0397 0.8439 H 1 UNK 0.0281 13 H6 -2.8515 -1.1729 -0.8579 H 1 UNK 0.0811 14 H7 -2.8507 -1.1100 0.9069 H 1 UNK 0.0811 15 H8 0.9193 0.6617 0.9008 H 1 UNK 0.0426 16 H9 0.9430 0.6666 -0.8523 H 1 UNK 0.0426 17 H10 -0.4477 -1.3428 -0.8807 H 1 UNK 0.0822 18 H11 -0.4719 -1.3521 0.8689 H 1 UNK 0.0822 @BOND 1 3 4 1 2 2 6 1 3 2 4 1 4 6 5 1 5 5 1 1 6 1 7 1 7 2 8 1 8 2 9 1 9 3 10 1 10 3 11 1 11 3 12 1 12 4 13 1 13 4 14 1 14 5 15 1 15 5 16 1 16 6 17 1 17 6 18 1 @MOLECULE FDBF02582 25 26 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.4080 1.7270 0.1710 C.ar 1 UNK 0.0936 2 C1 -2.1150 1.3200 -0.9610 C.ar 1 UNK -0.0365 3 C2 -3.2400 0.5050 -0.8250 C.ar 1 UNK -0.0599 4 C3 -3.6570 0.0970 0.4420 C.ar 1 UNK -0.0616 5 C4 -2.9500 0.5040 1.5730 C.ar 1 UNK -0.0599 6 C5 -1.8250 1.3190 1.4380 C.ar 1 UNK -0.0365 7 C6 1.4260 1.7100 -0.1720 C.ar 1 UNK 0.0936 8 C7 2.1120 1.3170 0.9620 C.ar 1 UNK -0.0365 9 C8 3.2350 0.5020 0.8260 C.ar 1 UNK -0.0599 10 C9 3.6520 0.0940 -0.4420 C.ar 1 UNK -0.0616 11 C10 2.9450 0.5030 -1.5730 C.ar 1 UNK -0.0599 12 C11 1.8220 1.3180 -1.4370 C.ar 1 UNK -0.0365 13 S -0.0010 2.7460 0.0010 S.O2 1 UNK 0.0251 14 O -0.1730 3.4780 -1.2460 O.2 1 UNK -0.1643 15 O1 0.2110 3.4760 1.2440 O.2 1 UNK -0.1643 16 H -1.8063 1.6214 -1.8985 H 1 UNK 0.0637 17 H1 -3.7634 0.2042 -1.6620 H 1 UNK 0.0618 18 H2 -4.4885 -0.5059 0.5424 H 1 UNK 0.0618 19 H3 -3.2588 0.2024 2.5104 H 1 UNK 0.0618 20 H4 -1.3019 1.6196 2.2753 H 1 UNK 0.0637 21 H5 1.7973 1.6226 1.8961 H 1 UNK 0.0637 22 H6 3.7580 0.2004 1.6630 H 1 UNK 0.0618 23 H7 4.4828 -0.5098 -0.5428 H 1 UNK 0.0618 24 H8 3.2534 0.2021 -2.5108 H 1 UNK 0.0618 25 H9 1.2939 1.6243 -2.2690 H 1 UNK 0.0637 @BOND 1 11 12 ar 2 11 10 ar 3 12 7 ar 4 14 13 2 5 2 3 ar 6 2 1 ar 7 3 4 ar 8 10 9 ar 9 7 13 1 10 7 8 ar 11 13 1 1 12 13 15 2 13 1 6 ar 14 4 5 ar 15 9 8 ar 16 6 5 ar 17 2 16 1 18 3 17 1 19 4 18 1 20 5 19 1 21 6 20 1 22 8 21 1 23 9 22 1 24 10 23 1 25 11 24 1 26 12 25 1 @MOLECULE FDBF02583 21 21 0 0 0 SMALL GASTEIGER @ATOM 1 C 5.5490 -1.1800 0.5480 C.3 1 UNK -0.0024 2 C1 1.4260 1.7100 -0.1720 C.ar 1 UNK 0.0807 3 C2 2.1120 1.3170 0.9620 C.ar 1 UNK -0.0355 4 C3 3.2350 0.5020 0.8260 C.ar 1 UNK -0.0391 5 C4 3.6520 0.0940 -0.4420 C.ar 1 UNK 0.0270 6 C5 2.9450 0.5030 -1.5730 C.ar 1 UNK -0.0391 7 C6 1.8220 1.3180 -1.4370 C.ar 1 UNK -0.0355 8 N 4.7870 -0.7310 -0.5790 N.pl3 1 UNK -0.3469 9 S -0.0010 2.7460 0.0010 S.3 1 UNK -0.0684 10 O -0.1730 3.4780 -1.2460 O.3 1 UNK -0.2765 11 O1 0.2110 3.4760 1.2440 O.3 1 UNK -0.2765 12 H 6.3602 -1.7903 0.2098 H 1 UNK 0.0425 13 H1 4.9204 -1.7510 1.1989 H 1 UNK 0.0425 14 H2 5.9356 -0.3341 1.0770 H 1 UNK 0.0425 15 H3 1.7973 1.6226 1.8961 H 1 UNK 0.0637 16 H4 3.7580 0.2004 1.6630 H 1 UNK 0.0636 17 H5 3.2534 0.2021 -2.5108 H 1 UNK 0.0636 18 H6 1.2939 1.6243 -2.2690 H 1 UNK 0.0637 19 H7 5.0659 -1.0085 -1.4815 H 1 UNK 0.1457 20 H8 -0.3027 2.8504 -1.9741 H 1 UNK 0.2421 21 H9 -0.5402 4.0687 1.4030 H 1 UNK 0.2421 @BOND 1 6 7 ar 2 6 5 ar 3 7 2 ar 4 10 9 1 5 8 5 1 6 8 1 1 7 5 4 ar 8 2 9 1 9 2 3 ar 10 9 11 1 11 4 3 ar 12 1 12 1 13 1 13 1 14 1 14 1 15 3 15 1 16 4 16 1 17 6 17 1 18 7 18 1 19 8 19 1 20 10 20 1 21 11 21 1 @MOLECULE FDBF02584 21 21 0 0 0 SMALL GASTEIGER @ATOM 1 C 5.5490 -1.1800 0.5480 C.3 1 UNK 0.1205 2 C1 1.4260 1.7100 -0.1720 C.ar 1 UNK -0.0616 3 C2 2.1120 1.3170 0.9620 C.ar 1 UNK -0.0600 4 C3 3.2350 0.5020 0.8260 C.ar 1 UNK -0.0408 5 C4 3.6520 0.0940 -0.4420 C.ar 1 UNK 0.0283 6 C5 2.9450 0.5030 -1.5730 C.ar 1 UNK -0.0408 7 C6 1.8220 1.3180 -1.4370 C.ar 1 UNK -0.0600 8 N 4.7870 -0.7310 -0.5790 N.pl3 1 UNK -0.3259 9 S 6.8650 -2.2470 -0.1120 S.3 1 UNK -0.0845 10 O 6.2140 -3.3910 -0.8320 O.3 1 UNK -0.2795 11 O1 7.2880 -2.7720 1.3490 O.3 1 UNK -0.2795 12 H 4.9258 -1.7335 1.2189 H 1 UNK 0.0700 13 H1 5.9566 -0.3547 1.0935 H 1 UNK 0.0700 14 H2 0.5947 2.3131 -0.0713 H 1 UNK 0.0618 15 H3 1.7973 1.6226 1.8961 H 1 UNK 0.0618 16 H4 3.7580 0.2004 1.6630 H 1 UNK 0.0636 17 H5 3.2534 0.2021 -2.5108 H 1 UNK 0.0636 18 H6 1.2939 1.6243 -2.2690 H 1 UNK 0.0618 19 H7 5.0659 -1.0085 -1.4815 H 1 UNK 0.1476 20 H8 5.9469 -3.1045 -1.7194 H 1 UNK 0.2418 21 H9 8.0233 -3.3993 1.2668 H 1 UNK 0.2418 @BOND 1 6 7 ar 2 6 5 ar 3 7 2 ar 4 10 9 1 5 8 5 1 6 8 1 1 7 5 4 ar 8 2 3 ar 9 9 1 1 10 9 11 1 11 4 3 ar 12 1 12 1 13 1 13 1 14 2 14 1 15 3 15 1 16 4 16 1 17 6 17 1 18 7 18 1 19 8 19 1 20 10 20 1 21 11 21 1 @MOLECULE FDBF02585 30 31 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.4080 1.7270 0.1710 C.ar 1 UNK 0.0937 2 C1 -2.1150 1.3200 -0.9610 C.ar 1 UNK -0.0347 3 C2 -3.2400 0.5050 -0.8250 C.ar 1 UNK -0.0391 4 C3 -3.6570 0.0970 0.4420 C.ar 1 UNK 0.0270 5 C4 -2.9500 0.5040 1.5730 C.ar 1 UNK -0.0391 6 C5 -1.8250 1.3190 1.4380 C.ar 1 UNK -0.0347 7 C6 1.4260 1.7100 -0.1720 C.ar 1 UNK 0.0936 8 C7 2.1120 1.3170 0.9620 C.ar 1 UNK -0.0365 9 C8 3.2350 0.5020 0.8260 C.ar 1 UNK -0.0599 10 C9 3.6520 0.0940 -0.4420 C.ar 1 UNK -0.0616 11 C10 2.9450 0.5030 -1.5730 C.ar 1 UNK -0.0599 12 C11 1.8220 1.3180 -1.4370 C.ar 1 UNK -0.0365 13 N -4.7930 -0.7280 0.5800 N.pl3 1 UNK -0.3469 14 S -0.0010 2.7460 0.0010 S.O2 1 UNK 0.0251 15 O -0.1730 3.4780 -1.2460 O.2 1 UNK -0.1643 16 O1 0.2110 3.4760 1.2440 O.2 1 UNK -0.1643 17 C12 -5.5550 -1.1750 -0.5480 C.3 1 UNK -0.0024 18 H -1.8063 1.6214 -1.8985 H 1 UNK 0.0637 19 H1 -3.7634 0.2042 -1.6620 H 1 UNK 0.0637 20 H2 -3.2588 0.2024 2.5104 H 1 UNK 0.0637 21 H3 -1.3019 1.6196 2.2753 H 1 UNK 0.0637 22 H4 1.7973 1.6226 1.8961 H 1 UNK 0.0637 23 H5 3.7580 0.2004 1.6630 H 1 UNK 0.0618 24 H6 4.4828 -0.5098 -0.5428 H 1 UNK 0.0618 25 H7 3.2534 0.2021 -2.5108 H 1 UNK 0.0618 26 H8 1.2939 1.6243 -2.2690 H 1 UNK 0.0637 27 H9 -5.0717 -1.0061 1.4823 H 1 UNK 0.1457 28 H10 -5.1227 -0.7873 -1.4467 H 1 UNK 0.0425 29 H11 -6.5629 -0.8271 -0.4581 H 1 UNK 0.0425 30 H12 -5.5485 -2.2445 -0.5816 H 1 UNK 0.0425 @BOND 1 11 12 ar 2 11 10 ar 3 12 7 ar 4 15 14 2 5 2 3 ar 6 2 1 ar 7 3 4 ar 8 17 13 1 9 10 9 ar 10 7 14 1 11 7 8 ar 12 14 1 1 13 14 16 2 14 1 6 ar 15 4 13 1 16 4 5 ar 17 9 8 ar 18 6 5 ar 19 2 18 1 20 3 19 1 21 5 20 1 22 6 21 1 23 8 22 1 24 9 23 1 25 10 24 1 26 11 25 1 27 12 26 1 28 13 27 1 29 17 28 1 30 17 29 1 31 17 30 1 @MOLECULE FDBF02586 25 25 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.5710 0.1260 0.2720 C.3 1 UNK 0.0368 2 O 0.4780 0.3990 -0.6460 O.3 1 UNK -0.3794 3 N 4.6010 0.7260 -0.0040 N.4 1 UNK 0.2332 4 C1 3.7220 1.1000 1.1130 C.3 1 UNK -0.0298 5 C2 2.2870 1.3190 0.6340 C.3 1 UNK 0.0139 6 C3 1.7500 0.0900 -0.0920 C.3 1 UNK 0.0680 7 C4 2.7130 -0.3330 -1.1980 C.3 1 UNK 0.0139 8 C5 4.1340 -0.5020 -0.6620 C.3 1 UNK -0.0298 9 C6 5.9790 0.5660 0.4610 C.3 1 UNK -0.0431 10 H -1.5109 0.3698 -0.1776 H 1 UNK 0.0524 11 H1 -0.4346 0.7149 1.1549 H 1 UNK 0.0524 12 H2 -0.5578 -0.9123 0.5302 H 1 UNK 0.0524 13 H3 4.5727 1.4793 -0.6911 H 1 UNK 0.2030 14 H4 4.0846 2.0042 1.5555 H 1 UNK 0.0815 15 H5 3.7240 0.3043 1.8284 H 1 UNK 0.0815 16 H6 1.6647 1.5233 1.4801 H 1 UNK 0.0342 17 H7 2.2815 2.1430 -0.0486 H 1 UNK 0.0342 18 H8 1.6543 -0.7198 0.6008 H 1 UNK 0.0599 19 H9 2.3830 -1.2635 -1.6104 H 1 UNK 0.0342 20 H10 2.7232 0.4307 -1.9474 H 1 UNK 0.0342 21 H11 4.7892 -0.7332 -1.4757 H 1 UNK 0.0815 22 H12 4.1337 -1.2940 0.0575 H 1 UNK 0.0815 23 H13 6.0224 -0.2223 1.1833 H 1 UNK 0.0777 24 H14 6.3126 1.4788 0.9087 H 1 UNK 0.0777 25 H15 6.6097 0.3245 -0.3689 H 1 UNK 0.0777 @BOND 1 7 8 1 2 7 6 1 3 8 3 1 4 2 6 1 5 2 1 1 6 6 5 1 7 3 9 1 8 3 4 1 9 5 4 1 10 1 10 1 11 1 11 1 12 1 12 1 13 3 13 1 14 4 14 1 15 4 15 1 16 5 16 1 17 5 17 1 18 6 18 1 19 7 19 1 20 7 20 1 21 8 21 1 22 8 22 1 23 9 23 1 24 9 24 1 25 9 25 1 @MOLECULE FDBF02587 35 36 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.5710 0.1260 0.2720 C.3 1 UNK 0.0731 2 C1 -1.6940 1.1260 0.0920 C.ar 1 UNK -0.0219 3 C2 -2.4730 1.4690 1.1830 C.ar 1 UNK -0.0564 4 C3 -3.5070 2.3900 1.0170 C.ar 1 UNK -0.0614 5 C4 -3.7460 2.9530 -0.2370 C.ar 1 UNK -0.0617 6 C5 -2.9500 2.5950 -1.3250 C.ar 1 UNK -0.0614 7 C6 -1.9160 1.6730 -1.1590 C.ar 1 UNK -0.0564 8 O 0.4780 0.3990 -0.6460 O.3 1 UNK -0.3716 9 N 4.6010 0.7260 -0.0040 N.4 1 UNK 0.2332 10 C7 3.7220 1.1000 1.1130 C.3 1 UNK -0.0298 11 C8 2.2870 1.3190 0.6340 C.3 1 UNK 0.0140 12 C9 1.7500 0.0900 -0.0920 C.3 1 UNK 0.0687 13 C10 2.7130 -0.3330 -1.1980 C.3 1 UNK 0.0140 14 C11 4.1340 -0.5020 -0.6620 C.3 1 UNK -0.0298 15 C12 5.9790 0.5660 0.4610 C.3 1 UNK -0.0431 16 H -0.1936 0.1938 1.2709 H 1 UNK 0.0610 17 H1 -0.9472 -0.8592 0.0908 H 1 UNK 0.0610 18 H2 -2.2911 1.0486 2.1078 H 1 UNK 0.0621 19 H3 -4.0956 2.6552 1.8221 H 1 UNK 0.0618 20 H4 -4.5115 3.6341 -0.3595 H 1 UNK 0.0618 21 H5 -3.1258 3.0120 -2.2525 H 1 UNK 0.0618 22 H6 -1.3240 1.4024 -1.9598 H 1 UNK 0.0621 23 H7 4.5727 1.4793 -0.6911 H 1 UNK 0.2030 24 H8 4.0846 2.0042 1.5555 H 1 UNK 0.0815 25 H9 3.7240 0.3043 1.8284 H 1 UNK 0.0815 26 H10 1.6647 1.5233 1.4801 H 1 UNK 0.0342 27 H11 2.2815 2.1430 -0.0486 H 1 UNK 0.0342 28 H12 1.6543 -0.7198 0.6008 H 1 UNK 0.0600 29 H13 2.3830 -1.2635 -1.6104 H 1 UNK 0.0342 30 H14 2.7232 0.4307 -1.9474 H 1 UNK 0.0342 31 H15 4.7892 -0.7332 -1.4757 H 1 UNK 0.0815 32 H16 4.1337 -1.2940 0.0575 H 1 UNK 0.0815 33 H17 6.0224 -0.2223 1.1833 H 1 UNK 0.0777 34 H18 6.3126 1.4788 0.9087 H 1 UNK 0.0777 35 H19 6.6097 0.3245 -0.3689 H 1 UNK 0.0777 @BOND 1 6 7 ar 2 6 5 ar 3 13 14 1 4 13 12 1 5 7 2 ar 6 14 9 1 7 8 12 1 8 8 1 1 9 5 4 ar 10 12 11 1 11 9 15 1 12 9 10 1 13 2 1 1 14 2 3 ar 15 11 10 1 16 4 3 ar 17 1 16 1 18 1 17 1 19 3 18 1 20 4 19 1 21 5 20 1 22 6 21 1 23 7 22 1 24 9 23 1 25 10 24 1 26 10 25 1 27 11 26 1 28 11 27 1 29 12 28 1 30 13 29 1 31 13 30 1 32 14 31 1 33 14 32 1 34 15 33 1 35 15 34 1 36 15 35 1 @MOLECULE FDBF02590 20 21 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.8380 -0.0460 0.1650 O.2 1 UNK -0.4624 2 C 1.5320 -1.3800 0.1260 C.ar 1 UNK 0.1384 3 C1 0.2070 -1.7380 0.3760 C.ar 1 UNK -0.0186 4 C2 -0.1650 -3.0820 0.3500 C.ar 1 UNK -0.0582 5 C3 0.7850 -4.0650 0.0740 C.ar 1 UNK -0.0609 6 C4 2.1100 -3.7080 -0.1770 C.ar 1 UNK -0.0474 7 C5 2.4800 -2.3600 -0.1490 C.ar 1 UNK 0.0642 8 C6 3.8700 -1.9550 -0.4080 C.ar 1 UNK 0.1953 9 O1 4.7340 -2.7860 -0.6550 O.2 1 UNK -0.2868 10 C7 4.1660 -0.4940 -0.3550 C.ar 1 UNK 0.0317 11 C8 3.1430 0.3420 -0.0830 C.ar 1 UNK 0.0990 12 C9 5.5960 -0.1100 -0.6050 C.3 1 UNK -0.0331 13 H -0.4960 -1.0104 0.5796 H 1 UNK 0.0654 14 H1 -1.1444 -3.3493 0.5352 H 1 UNK 0.0619 15 H2 0.5072 -5.0587 0.0554 H 1 UNK 0.0618 16 H3 2.8132 -4.4349 -0.3822 H 1 UNK 0.0626 17 H4 3.3503 1.3527 -0.0578 H 1 UNK 0.1033 18 H5 6.1741 -0.9905 -0.7929 H 1 UNK 0.0280 19 H6 5.9850 0.3954 0.2541 H 1 UNK 0.0280 20 H7 5.6478 0.5387 -1.4543 H 1 UNK 0.0280 @BOND 1 1 2 ar 2 1 11 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 9 2 11 8 10 ar 12 10 11 ar 13 10 12 1 14 3 13 1 15 4 14 1 16 5 15 1 17 6 16 1 18 11 17 1 19 12 18 1 20 12 19 1 21 12 20 1 @MOLECULE FDBF02591 12 12 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 0.3437 3 N 3.4250 -1.9780 0.5400 N.ar 1 UNK -0.2165 4 N1 3.5350 -2.0380 -0.8240 N.ar 1 UNK -0.1577 5 C1 4.1540 -0.9390 -1.1430 C.ar 1 UNK 0.1179 6 N2 4.4750 -0.1440 -0.1000 N.ar 1 UNK -0.2960 7 C2 2.7880 -3.0250 1.2910 C.3 1 UNK 0.0354 8 H 4.3823 -0.6936 -2.1191 H 1 UNK 0.1046 9 H1 4.9445 0.7207 -0.1339 H 1 UNK 0.1714 10 H2 2.4484 -3.7879 0.6220 H 1 UNK 0.0474 11 H3 1.9535 -2.6228 1.8265 H 1 UNK 0.0474 12 H4 3.4879 -3.4437 1.9836 H 1 UNK 0.0474 @BOND 1 5 4 ar 2 5 6 ar 3 4 3 ar 4 6 2 ar 5 3 2 ar 6 3 7 1 7 2 1 2 8 5 8 1 9 6 9 1 10 7 10 1 11 7 11 1 12 7 12 1 @MOLECULE FDBF02592 12 12 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 0.3437 3 N 3.4250 -1.9780 0.5400 N.ar 1 UNK -0.2269 4 N1 3.5350 -2.0380 -0.8240 N.ar 1 UNK -0.1600 5 C1 4.1540 -0.9390 -1.1430 C.ar 1 UNK 0.1200 6 N2 4.4750 -0.1440 -0.1000 N.ar 1 UNK -0.2851 7 C2 5.1640 1.1320 -0.1200 C.3 1 UNK 0.0176 8 H 2.9981 -2.6659 1.1001 H 1 UNK 0.1937 9 H1 4.3823 -0.6936 -2.1191 H 1 UNK 0.1048 10 H2 5.4074 1.3901 -1.1295 H 1 UNK 0.0457 11 H3 6.0626 1.0612 0.4566 H 1 UNK 0.0457 12 H4 4.5304 1.8861 0.2981 H 1 UNK 0.0457 @BOND 1 5 4 ar 2 5 6 ar 3 4 3 ar 4 7 6 1 5 6 2 ar 6 3 2 ar 7 2 1 2 8 3 8 1 9 5 9 1 10 7 10 1 11 7 11 1 12 7 12 1 @MOLECULE FDBF02593 15 15 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 0.3439 3 N 3.4250 -1.9780 0.5400 N.ar 1 UNK -0.2136 4 N1 3.5350 -2.0380 -0.8240 N.ar 1 UNK -0.1575 5 C1 4.1540 -0.9390 -1.1430 C.ar 1 UNK 0.1179 6 N2 4.4750 -0.1440 -0.1000 N.ar 1 UNK -0.2960 7 C2 2.7880 -3.0250 1.2910 C.3 1 UNK 0.0439 8 C3 1.2890 -2.7880 1.4690 C.3 1 UNK -0.0453 9 H 4.3823 -0.6936 -2.1191 H 1 UNK 0.1046 10 H1 4.9445 0.7207 -0.1339 H 1 UNK 0.1714 11 H2 3.2439 -3.0803 2.2574 H 1 UNK 0.0508 12 H3 2.9106 -3.9374 0.7456 H 1 UNK 0.0508 13 H4 1.1336 -1.8797 2.0128 H 1 UNK 0.0247 14 H5 0.8604 -3.6055 2.0103 H 1 UNK 0.0247 15 H6 0.8233 -2.7129 0.5086 H 1 UNK 0.0247 @BOND 1 5 4 ar 2 5 6 ar 3 4 3 ar 4 6 2 ar 5 3 2 ar 6 3 7 1 7 2 1 2 8 7 8 1 9 5 9 1 10 6 10 1 11 7 11 1 12 7 12 1 13 8 13 1 14 8 14 1 15 8 15 1 @MOLECULE FDBF02594 18 18 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 0.3439 3 N 3.4250 -1.9780 0.5400 N.ar 1 UNK -0.2162 4 N1 3.5350 -2.0380 -0.8240 N.ar 1 UNK -0.1542 5 C1 4.1540 -0.9390 -1.1430 C.ar 1 UNK 0.1312 6 N2 4.4750 -0.1440 -0.1000 N.ar 1 UNK -0.2934 7 C2 4.5040 -0.5660 -2.5440 C.3 1 UNK 0.0044 8 C3 5.8750 -1.0970 -2.9090 C.3 1 UNK -0.0584 9 C4 2.7880 -3.0250 1.2910 C.3 1 UNK 0.0354 10 H 4.9445 0.7207 -0.1339 H 1 UNK 0.1716 11 H1 3.7771 -0.9808 -3.2106 H 1 UNK 0.0341 12 H2 4.5137 0.5009 -2.6254 H 1 UNK 0.0341 13 H3 5.8766 -2.1641 -2.8309 H 1 UNK 0.0234 14 H4 6.6048 -0.6895 -2.2410 H 1 UNK 0.0234 15 H5 6.1120 -0.8125 -3.9129 H 1 UNK 0.0234 16 H6 2.4484 -3.7879 0.6220 H 1 UNK 0.0474 17 H7 1.9535 -2.6228 1.8265 H 1 UNK 0.0474 18 H8 3.4879 -3.4437 1.9836 H 1 UNK 0.0474 @BOND 1 8 7 1 2 7 5 1 3 5 4 ar 4 5 6 ar 5 4 3 ar 6 6 2 ar 7 3 2 ar 8 3 9 1 9 2 1 2 10 6 10 1 11 7 11 1 12 7 12 1 13 8 13 1 14 8 14 1 15 8 15 1 16 9 16 1 17 9 17 1 18 9 18 1 @MOLECULE FDBF02595 18 18 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 0.3439 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 -0.1565 5 C1 4.1540 -0.9390 -1.1430 C.ar 1 UNK 0.1334 6 N2 4.4750 -0.1440 -0.1000 N.ar 1 UNK -0.2826 7 C2 4.5040 -0.5660 -2.5440 C.3 1 UNK 0.0046 8 C3 5.8750 -1.0970 -2.9090 C.3 1 UNK -0.0584 9 C4 5.1640 1.1320 -0.1200 C.3 1 UNK 0.0178 10 H 2.9981 -2.6659 1.1001 H 1 UNK 0.1937 11 H1 3.7771 -0.9808 -3.2106 H 1 UNK 0.0341 12 H2 4.5137 0.5009 -2.6254 H 1 UNK 0.0341 13 H3 5.8766 -2.1641 -2.8309 H 1 UNK 0.0234 14 H4 6.6048 -0.6895 -2.2410 H 1 UNK 0.0234 15 H5 6.1120 -0.8125 -3.9129 H 1 UNK 0.0234 16 H6 5.4074 1.3901 -1.1295 H 1 UNK 0.0458 17 H7 6.0626 1.0612 0.4566 H 1 UNK 0.0458 18 H8 4.5304 1.8861 0.2981 H 1 UNK 0.0458 @BOND 1 8 7 1 2 7 5 1 3 5 4 ar 4 5 6 ar 5 4 3 ar 6 9 6 1 7 6 2 ar 8 3 2 ar 9 2 1 2 10 3 10 1 11 7 11 1 12 7 12 1 13 8 13 1 14 8 14 1 15 8 15 1 16 9 16 1 17 9 17 1 18 9 18 1 @MOLECULE FDBF02596 15 15 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.1910 2.2890 -0.2560 C.3 1 UNK -0.0469 2 C1 5.1640 1.1320 -0.1200 C.3 1 UNK 0.0262 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 0.3439 5 N 3.4250 -1.9780 0.5400 N.ar 1 UNK -0.2269 6 N1 3.5350 -2.0380 -0.8240 N.ar 1 UNK -0.1600 7 C3 4.1540 -0.9390 -1.1430 C.ar 1 UNK 0.1202 8 N2 4.4750 -0.1440 -0.1000 N.ar 1 UNK -0.2823 9 H 4.7331 3.2115 -0.2672 H 1 UNK 0.0247 10 H1 3.5128 2.2839 0.5716 H 1 UNK 0.0247 11 H2 3.6412 2.1873 -1.1683 H 1 UNK 0.0247 12 H3 5.7128 1.2449 0.7916 H 1 UNK 0.0491 13 H4 5.8206 1.1452 -0.9648 H 1 UNK 0.0491 14 H5 2.9981 -2.6659 1.1001 H 1 UNK 0.1937 15 H6 4.3823 -0.6936 -2.1191 H 1 UNK 0.1048 @BOND 1 7 6 ar 2 7 8 ar 3 6 5 ar 4 1 2 1 5 2 8 1 6 8 4 ar 7 5 4 ar 8 4 3 2 9 1 9 1 10 1 10 1 11 1 11 1 12 2 12 1 13 2 13 1 14 5 14 1 15 7 15 1 @MOLECULE FDBF02597 18 18 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 0.3439 3 N 3.4250 -1.9780 0.5400 N.ar 1 UNK -0.2134 4 N1 3.5350 -2.0380 -0.8240 N.ar 1 UNK -0.1574 5 C1 4.1540 -0.9390 -1.1430 C.ar 1 UNK 0.1179 6 N2 4.4750 -0.1440 -0.1000 N.ar 1 UNK -0.2960 7 C2 2.7880 -3.0250 1.2910 C.3 1 UNK 0.0465 8 C3 1.2890 -2.7880 1.4690 C.3 1 UNK -0.0360 9 C4 0.5080 -2.6640 0.1570 C.3 1 UNK -0.0636 10 H 4.3823 -0.6936 -2.1191 H 1 UNK 0.1046 11 H1 4.9445 0.7207 -0.1339 H 1 UNK 0.1714 12 H2 3.2439 -3.0803 2.2574 H 1 UNK 0.0510 13 H3 2.9106 -3.9374 0.7456 H 1 UNK 0.0510 14 H4 0.8839 -3.6086 2.0234 H 1 UNK 0.0280 15 H5 1.1859 -1.8512 1.9756 H 1 UNK 0.0280 16 H6 0.5808 -3.5811 -0.3895 H 1 UNK 0.0230 17 H7 0.9173 -1.8669 -0.4278 H 1 UNK 0.0230 18 H8 -0.5197 -2.4574 0.3718 H 1 UNK 0.0230 @BOND 1 5 4 ar 2 5 6 ar 3 4 3 ar 4 6 2 ar 5 9 8 1 6 3 2 ar 7 3 7 1 8 2 1 2 9 7 8 1 10 5 10 1 11 6 11 1 12 7 12 1 13 7 13 1 14 8 14 1 15 8 15 1 16 9 16 1 17 9 17 1 18 9 18 1 @MOLECULE FDBF02598 21 21 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 0.3441 3 N 3.4250 -1.9780 0.5400 N.ar 1 UNK -0.2134 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 0.1313 6 N2 4.4750 -0.1440 -0.1000 N.ar 1 UNK -0.2934 7 C2 4.5040 -0.5660 -2.5440 C.3 1 UNK 0.0044 8 C3 5.8750 -1.0970 -2.9090 C.3 1 UNK -0.0584 9 C4 2.7880 -3.0250 1.2910 C.3 1 UNK 0.0439 10 C5 1.2890 -2.7880 1.4690 C.3 1 UNK -0.0453 11 H 4.9445 0.7207 -0.1339 H 1 UNK 0.1716 12 H1 3.7771 -0.9808 -3.2106 H 1 UNK 0.0341 13 H2 4.5137 0.5009 -2.6254 H 1 UNK 0.0341 14 H3 5.8766 -2.1641 -2.8309 H 1 UNK 0.0234 15 H4 6.6048 -0.6895 -2.2410 H 1 UNK 0.0234 16 H5 6.1120 -0.8125 -3.9129 H 1 UNK 0.0234 17 H6 3.2439 -3.0803 2.2574 H 1 UNK 0.0508 18 H7 2.9106 -3.9374 0.7456 H 1 UNK 0.0508 19 H8 1.1336 -1.8797 2.0128 H 1 UNK 0.0247 20 H9 0.8604 -3.6055 2.0103 H 1 UNK 0.0247 21 H10 0.8233 -2.7129 0.5086 H 1 UNK 0.0247 @BOND 1 8 7 1 2 7 5 1 3 5 4 ar 4 5 6 ar 5 4 3 ar 6 6 2 ar 7 3 2 ar 8 3 9 1 9 2 1 2 10 9 10 1 11 6 11 1 12 7 12 1 13 7 13 1 14 8 14 1 15 8 15 1 16 8 16 1 17 9 17 1 18 9 18 1 19 10 19 1 20 10 20 1 21 10 21 1 @MOLECULE FDBF02599 21 21 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.1910 2.2890 -0.2560 C.3 1 UNK -0.0469 2 C1 4.5040 -0.5660 -2.5440 C.3 1 UNK 0.0046 3 C2 5.8750 -1.0970 -2.9090 C.3 1 UNK -0.0584 4 C3 5.1640 1.1320 -0.1200 C.3 1 UNK 0.0264 5 O 4.0810 -0.4330 2.1910 O.2 1 UNK -0.2450 6 C4 4.0070 -0.7970 1.0260 C.ar 1 UNK 0.3441 7 N 3.4250 -1.9780 0.5400 N.ar 1 UNK -0.2266 8 N1 3.5350 -2.0380 -0.8240 N.ar 1 UNK -0.1565 9 C5 4.1540 -0.9390 -1.1430 C.ar 1 UNK 0.1336 10 N2 4.4750 -0.1440 -0.1000 N.ar 1 UNK -0.2797 11 H 4.7331 3.2115 -0.2672 H 1 UNK 0.0247 12 H1 3.5128 2.2839 0.5716 H 1 UNK 0.0247 13 H2 3.6412 2.1873 -1.1683 H 1 UNK 0.0247 14 H3 3.7771 -0.9808 -3.2106 H 1 UNK 0.0341 15 H4 4.5137 0.5009 -2.6254 H 1 UNK 0.0341 16 H5 5.8766 -2.1641 -2.8309 H 1 UNK 0.0234 17 H6 6.6048 -0.6895 -2.2410 H 1 UNK 0.0234 18 H7 6.1120 -0.8125 -3.9129 H 1 UNK 0.0234 19 H8 5.7128 1.2449 0.7916 H 1 UNK 0.0491 20 H9 5.8206 1.1452 -0.9648 H 1 UNK 0.0491 21 H10 2.9981 -2.6659 1.1001 H 1 UNK 0.1937 @BOND 1 3 2 1 2 2 9 1 3 9 8 ar 4 9 10 ar 5 8 7 ar 6 1 4 1 7 4 10 1 8 10 6 ar 9 7 6 ar 10 6 5 2 11 1 11 1 12 1 12 1 13 1 13 1 14 2 14 1 15 2 15 1 16 3 16 1 17 3 17 1 18 3 18 1 19 4 19 1 20 4 20 1 21 7 21 1 @MOLECULE FDBF02600 24 24 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.5040 -0.5660 -2.5440 C.3 1 UNK 0.0044 2 C1 5.8750 -1.0970 -2.9090 C.3 1 UNK -0.0584 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 0.3441 5 N 3.4250 -1.9780 0.5400 N.ar 1 UNK -0.2131 6 N1 3.5350 -2.0380 -0.8240 N.ar 1 UNK -0.1539 7 C3 4.1540 -0.9390 -1.1430 C.ar 1 UNK 0.1313 8 N2 4.4750 -0.1440 -0.1000 N.ar 1 UNK -0.2934 9 C4 2.7880 -3.0250 1.2910 C.3 1 UNK 0.0465 10 C5 1.2890 -2.7880 1.4690 C.3 1 UNK -0.0360 11 C6 0.5080 -2.6640 0.1570 C.3 1 UNK -0.0636 12 H 3.7771 -0.9808 -3.2106 H 1 UNK 0.0341 13 H1 4.5137 0.5009 -2.6254 H 1 UNK 0.0341 14 H2 5.8766 -2.1641 -2.8309 H 1 UNK 0.0234 15 H3 6.6048 -0.6895 -2.2410 H 1 UNK 0.0234 16 H4 6.1120 -0.8125 -3.9129 H 1 UNK 0.0234 17 H5 4.9445 0.7207 -0.1339 H 1 UNK 0.1716 18 H6 3.2439 -3.0803 2.2574 H 1 UNK 0.0510 19 H7 2.9106 -3.9374 0.7456 H 1 UNK 0.0510 20 H8 0.8839 -3.6086 2.0234 H 1 UNK 0.0280 21 H9 1.1859 -1.8512 1.9756 H 1 UNK 0.0280 22 H10 0.5808 -3.5811 -0.3895 H 1 UNK 0.0230 23 H11 0.9173 -1.8669 -0.4278 H 1 UNK 0.0230 24 H12 -0.5197 -2.4574 0.3718 H 1 UNK 0.0230 @BOND 1 2 1 1 2 1 7 1 3 7 6 ar 4 7 8 ar 5 6 5 ar 6 8 4 ar 7 11 10 1 8 5 4 ar 9 5 9 1 10 4 3 2 11 9 10 1 12 1 12 1 13 1 13 1 14 2 14 1 15 2 15 1 16 2 16 1 17 8 17 1 18 9 18 1 19 9 19 1 20 10 20 1 21 10 21 1 22 11 22 1 23 11 23 1 24 11 24 1 @MOLECULE FDBF02602 14 14 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 0.1502 3 Cl -3.0770 2.9470 -0.1110 Cl 1 UNK -0.0835 4 C1 -2.8480 1.2430 -0.0390 C.ar 1 UNK 0.0416 5 C2 -1.5600 0.7150 0.0590 C.ar 1 UNK -0.0332 6 C3 -1.4110 -0.6520 0.1140 C.ar 1 UNK 0.0156 7 C4 -2.4780 -1.5200 0.0780 C.ar 1 UNK -0.0515 8 C5 -3.7660 -0.9920 -0.0190 C.ar 1 UNK -0.0597 9 C6 -3.9500 0.3900 -0.0780 C.ar 1 UNK -0.0433 10 H 0.7732 -0.7160 -0.1847 H 1 UNK 0.1081 11 H1 -0.7367 1.3365 0.0896 H 1 UNK 0.0639 12 H2 -2.3288 -2.5402 0.1218 H 1 UNK 0.0624 13 H3 -4.5820 -1.6232 -0.0471 H 1 UNK 0.0618 14 H4 -4.9024 0.7808 -0.1505 H 1 UNK 0.0632 @BOND 1 3 4 1 2 9 4 ar 3 9 8 ar 4 4 5 ar 5 8 7 ar 6 5 6 ar 7 7 6 ar 8 6 2 1 9 2 1 2 10 2 10 1 11 5 11 1 12 7 12 1 13 8 13 1 14 9 14 1 @MOLECULE FDBF02603 23 22 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.1370 -0.4630 -0.4020 C.3 1 UNK -0.0361 2 C1 1.8690 -1.3510 -1.4010 C.3 1 UNK -0.0245 3 C2 3.1950 0.6380 0.1580 C.3 1 UNK -0.0204 4 C3 3.6900 1.6010 1.2430 C.3 1 UNK -0.0193 5 C4 4.2970 -0.3670 -0.1950 C.3 1 UNK -0.0193 6 C5 2.7780 1.4230 -1.0920 C.3 1 UNK -0.0193 7 N 2.0390 -0.0990 0.6780 N.4 1 UNK 0.2305 8 H 0.2980 -0.9932 -0.0020 H 1 UNK 0.0811 9 H1 0.7977 0.4234 -0.8960 H 1 UNK 0.0811 10 H2 2.2087 -2.2378 -0.9079 H 1 UNK 0.0281 11 H3 2.7084 -0.8214 -1.8008 H 1 UNK 0.0281 12 H4 1.2039 -1.6174 -2.1957 H 1 UNK 0.0281 13 H5 4.5347 2.1466 0.8773 H 1 UNK 0.0287 14 H6 3.9738 1.0442 2.1115 H 1 UNK 0.0287 15 H7 2.9070 2.2844 1.4976 H 1 UNK 0.0287 16 H8 3.9420 -1.0341 -0.9525 H 1 UNK 0.0287 17 H9 4.5621 -0.9267 0.6775 H 1 UNK 0.0287 18 H10 5.1563 0.1582 -0.5565 H 1 UNK 0.0287 19 H11 2.4344 0.7422 -1.8426 H 1 UNK 0.0287 20 H12 3.6175 1.9714 -1.4653 H 1 UNK 0.0287 21 H13 1.9912 2.1030 -0.8401 H 1 UNK 0.0287 22 H14 2.3635 -0.9464 1.1438 H 1 UNK 0.2018 23 H15 1.5388 0.4966 1.3379 H 1 UNK 0.2018 @BOND 1 2 1 1 2 6 3 1 3 1 7 1 4 5 3 1 5 3 7 1 6 3 4 1 7 1 8 1 8 1 9 1 9 2 10 1 10 2 11 1 11 2 12 1 12 4 13 1 13 4 14 1 14 4 15 1 15 5 16 1 16 5 17 1 17 5 18 1 18 6 19 1 19 6 20 1 20 6 21 1 21 7 22 1 22 7 23 1 @MOLECULE FDBF02604 13 12 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.1370 -0.4630 -0.4020 C.3 1 UNK 0.0291 2 C1 1.8690 -1.3510 -1.4010 C.3 1 UNK -0.0149 3 N 2.0390 -0.0990 0.6780 N.4 1 UNK 0.2257 4 O 0.1190 -2.2960 0.7910 O.2 1 UNK -0.2951 5 C2 -0.0340 -1.2180 0.2170 C.2 1 UNK 0.1672 6 H 0.7876 0.4056 -0.9200 H 1 UNK 0.0926 7 H1 2.2277 -2.2275 -0.9031 H 1 UNK 0.0288 8 H2 2.6955 -0.8137 -1.8171 H 1 UNK 0.0288 9 H3 1.1977 -1.6352 -2.1843 H 1 UNK 0.0288 10 H4 2.3568 -0.9430 1.1546 H 1 UNK 0.2001 11 H5 1.5501 0.5023 1.3412 H 1 UNK 0.2001 12 H6 2.8430 0.3991 0.2962 H 1 UNK 0.2001 13 H7 -0.9814 -0.8139 0.1529 H 1 UNK 0.1086 @BOND 1 2 1 1 2 1 5 1 3 1 3 1 4 5 4 2 5 1 6 1 6 2 7 1 7 2 8 1 8 2 9 1 9 3 10 1 10 3 11 1 11 3 12 1 12 5 13 1 @MOLECULE FDBF02605 25 24 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.1370 -0.4630 -0.4020 C.3 1 UNK 0.0313 2 C1 1.8690 -1.3510 -1.4010 C.3 1 UNK -0.0148 3 C2 3.1950 0.6380 0.1580 C.3 1 UNK -0.0197 4 C3 3.6900 1.6010 1.2430 C.3 1 UNK -0.0193 5 C4 4.2970 -0.3670 -0.1950 C.3 1 UNK -0.0193 6 C5 2.7780 1.4230 -1.0920 C.3 1 UNK -0.0193 7 N 2.0390 -0.0990 0.6780 N.4 1 UNK 0.2379 8 O 0.1190 -2.2960 0.7910 O.2 1 UNK -0.2951 9 C6 -0.0340 -1.2180 0.2170 C.2 1 UNK 0.1673 10 H 0.7876 0.4056 -0.9200 H 1 UNK 0.0927 11 H1 2.2277 -2.2275 -0.9031 H 1 UNK 0.0288 12 H2 2.6955 -0.8137 -1.8171 H 1 UNK 0.0288 13 H3 1.1977 -1.6352 -2.1843 H 1 UNK 0.0288 14 H4 4.5347 2.1466 0.8773 H 1 UNK 0.0287 15 H5 3.9738 1.0442 2.1115 H 1 UNK 0.0287 16 H6 2.9070 2.2844 1.4976 H 1 UNK 0.0287 17 H7 3.9420 -1.0341 -0.9525 H 1 UNK 0.0287 18 H8 4.5621 -0.9267 0.6775 H 1 UNK 0.0287 19 H9 5.1563 0.1582 -0.5565 H 1 UNK 0.0287 20 H10 2.4344 0.7422 -1.8426 H 1 UNK 0.0287 21 H11 3.6175 1.9714 -1.4653 H 1 UNK 0.0287 22 H12 1.9912 2.1030 -0.8401 H 1 UNK 0.0287 23 H13 2.3635 -0.9464 1.1438 H 1 UNK 0.2026 24 H14 1.5388 0.4966 1.3379 H 1 UNK 0.2026 25 H15 -0.9814 -0.8139 0.1529 H 1 UNK 0.1086 @BOND 1 2 1 1 2 6 3 1 3 1 9 1 4 1 7 1 5 5 3 1 6 3 7 1 7 3 4 1 8 9 8 2 9 1 10 1 10 2 11 1 11 2 12 1 12 2 13 1 13 4 14 1 14 4 15 1 15 4 16 1 16 5 17 1 17 5 18 1 18 5 19 1 19 6 20 1 20 6 21 1 21 6 22 1 22 7 23 1 23 7 24 1 24 9 25 1 @MOLECULE FDBF02606 23 23 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.1370 -0.4630 -0.4020 C.3 1 UNK 0.0368 2 C1 1.8690 -1.3510 -1.4010 C.3 1 UNK -0.0143 3 N 2.0390 -0.0990 0.6780 N.4 1 UNK 0.2262 4 O 0.1190 -2.2960 0.7910 O.2 1 UNK -0.2860 5 C2 -0.0340 -1.2180 0.2170 C.2 1 UNK 0.2100 6 Cl -3.0770 2.9470 -0.1110 Cl 1 UNK -0.0835 7 C3 -2.8480 1.2430 -0.0390 C.ar 1 UNK 0.0416 8 C4 -1.5600 0.7150 0.0590 C.ar 1 UNK -0.0327 9 C5 -1.4110 -0.6520 0.1140 C.ar 1 UNK 0.0245 10 C6 -2.4780 -1.5200 0.0780 C.ar 1 UNK -0.0510 11 C7 -3.7660 -0.9920 -0.0190 C.ar 1 UNK -0.0597 12 C8 -3.9500 0.3900 -0.0780 C.ar 1 UNK -0.0433 13 H 0.7876 0.4056 -0.9200 H 1 UNK 0.0932 14 H1 2.2277 -2.2275 -0.9031 H 1 UNK 0.0289 15 H2 2.6955 -0.8137 -1.8171 H 1 UNK 0.0289 16 H3 1.1977 -1.6352 -2.1843 H 1 UNK 0.0289 17 H4 2.3568 -0.9430 1.1546 H 1 UNK 0.2001 18 H5 1.5501 0.5023 1.3412 H 1 UNK 0.2001 19 H6 2.8430 0.3991 0.2962 H 1 UNK 0.2001 20 H7 -0.7367 1.3365 0.0896 H 1 UNK 0.0639 21 H8 -2.3288 -2.5402 0.1218 H 1 UNK 0.0625 22 H9 -4.5820 -1.6232 -0.0471 H 1 UNK 0.0618 23 H10 -4.9024 0.7808 -0.1505 H 1 UNK 0.0632 @BOND 1 2 1 1 2 1 5 1 3 1 3 1 4 6 7 1 5 12 7 ar 6 12 11 ar 7 7 8 ar 8 11 10 ar 9 8 9 ar 10 10 9 ar 11 9 5 1 12 5 4 2 13 1 13 1 14 2 14 1 15 2 15 1 16 2 16 1 17 3 17 1 18 3 18 1 19 3 19 1 20 8 20 1 21 10 21 1 22 11 22 1 23 12 23 1 @MOLECULE FDBF02607 18 18 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.0390 -0.1650 -0.3310 C.ar 1 UNK 0.0248 2 C1 2.7790 -1.3610 -0.2610 C.ar 1 UNK -0.0376 3 C2 4.1640 -1.3400 -0.0980 C.ar 1 UNK -0.0182 4 C3 4.8350 -0.1210 -0.0030 C.ar 1 UNK 0.1202 5 C4 4.1220 1.0760 -0.0700 C.ar 1 UNK -0.0182 6 C5 2.7370 1.0540 -0.2330 C.ar 1 UNK -0.0376 7 O 6.1900 -0.1000 0.1560 O.3 1 UNK -0.4951 8 C6 6.9800 -0.0720 -1.0300 C.3 1 UNK 0.0788 9 N 0.6640 -0.1870 -0.4920 N.pl3 1 UNK -0.3580 10 H 2.2892 -2.2666 -0.3314 H 1 UNK 0.0637 11 H1 4.6917 -2.2254 -0.0477 H 1 UNK 0.0655 12 H2 4.6191 1.9776 0.0010 H 1 UNK 0.0655 13 H3 2.2164 1.9437 -0.2825 H 1 UNK 0.0637 14 H4 8.0172 -0.0577 -0.7674 H 1 UNK 0.0660 15 H5 6.7431 0.8048 -1.5957 H 1 UNK 0.0660 16 H6 6.7727 -0.9421 -1.6172 H 1 UNK 0.0660 17 H7 0.1899 -1.0472 -0.5590 H 1 UNK 0.1423 18 H8 0.1604 0.6576 -0.5395 H 1 UNK 0.1423 @BOND 1 8 7 1 2 9 1 1 3 1 2 ar 4 1 6 ar 5 2 3 ar 6 6 5 ar 7 3 4 ar 8 5 4 ar 9 4 7 1 10 2 10 1 11 3 11 1 12 5 12 1 13 6 13 1 14 8 14 1 15 8 15 1 16 8 16 1 17 9 17 1 18 9 18 1 @MOLECULE FDBF02608 18 18 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.0390 -0.1650 -0.3310 C.ar 1 UNK 0.0280 2 C1 2.7790 -1.3610 -0.2610 C.ar 1 UNK -0.0408 3 C2 4.1640 -1.3400 -0.0980 C.ar 1 UNK -0.0566 4 C3 4.8350 -0.1210 -0.0030 C.ar 1 UNK -0.0198 5 C4 4.1220 1.0760 -0.0700 C.ar 1 UNK 0.1218 6 C5 2.7370 1.0540 -0.2330 C.ar 1 UNK 0.0007 7 O 4.7660 2.2730 0.0220 O.3 1 UNK -0.4951 8 C6 4.9250 2.8250 1.3270 C.3 1 UNK 0.0788 9 N 0.6640 -0.1870 -0.4920 N.pl3 1 UNK -0.3579 10 H 2.2892 -2.2666 -0.3314 H 1 UNK 0.0636 11 H1 4.6917 -2.2254 -0.0477 H 1 UNK 0.0619 12 H2 5.8599 -0.1046 0.1170 H 1 UNK 0.0654 13 H3 2.2164 1.9437 -0.2825 H 1 UNK 0.0672 14 H4 5.4428 3.7589 1.2586 H 1 UNK 0.0660 15 H5 5.4889 2.1482 1.9343 H 1 UNK 0.0660 16 H6 3.9626 2.9822 1.7675 H 1 UNK 0.0660 17 H7 0.1899 -1.0472 -0.5590 H 1 UNK 0.1423 18 H8 0.1604 0.6576 -0.5395 H 1 UNK 0.1423 @BOND 1 9 1 1 2 1 2 ar 3 1 6 ar 4 2 3 ar 5 6 5 ar 6 3 4 ar 7 5 4 ar 8 5 7 1 9 7 8 1 10 2 10 1 11 3 11 1 12 4 12 1 13 6 13 1 14 8 14 1 15 8 15 1 16 8 16 1 17 9 17 1 18 9 18 1 @MOLECULE FDBF02609 22 22 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.0390 -0.1650 -0.3310 C.ar 1 UNK 0.0283 2 C1 2.7790 -1.3610 -0.2610 C.ar 1 UNK 0.0044 3 C2 4.1640 -1.3400 -0.0980 C.ar 1 UNK 0.1632 4 C3 4.8350 -0.1210 -0.0030 C.ar 1 UNK 0.1616 5 C4 4.1220 1.0760 -0.0700 C.ar 1 UNK -0.0146 6 C5 2.7370 1.0540 -0.2330 C.ar 1 UNK -0.0374 7 O 4.8490 -2.5160 -0.0340 O.3 1 UNK -0.4914 8 C6 5.0270 -3.0930 1.2580 C.3 1 UNK 0.0790 9 O1 6.1900 -0.1000 0.1560 O.3 1 UNK -0.4915 10 C7 6.9800 -0.0720 -1.0300 C.3 1 UNK 0.0790 11 N 0.6640 -0.1870 -0.4920 N.pl3 1 UNK -0.3579 12 H 2.2892 -2.2666 -0.3314 H 1 UNK 0.0674 13 H1 4.6191 1.9776 0.0010 H 1 UNK 0.0656 14 H2 2.2164 1.9437 -0.2825 H 1 UNK 0.0637 15 H3 5.5767 -4.0066 1.1680 H 1 UNK 0.0660 16 H4 4.0706 -3.2937 1.6939 H 1 UNK 0.0660 17 H5 5.5673 -2.4117 1.8815 H 1 UNK 0.0660 18 H6 8.0172 -0.0577 -0.7674 H 1 UNK 0.0660 19 H7 6.7431 0.8048 -1.5957 H 1 UNK 0.0660 20 H8 6.7727 -0.9421 -1.6172 H 1 UNK 0.0660 21 H9 0.1899 -1.0472 -0.5590 H 1 UNK 0.1423 22 H10 0.1604 0.6576 -0.5395 H 1 UNK 0.1423 @BOND 1 10 9 1 2 11 1 1 3 1 2 ar 4 1 6 ar 5 2 3 ar 6 6 5 ar 7 3 7 1 8 3 4 ar 9 5 4 ar 10 7 8 1 11 4 9 1 12 2 12 1 13 5 13 1 14 6 14 1 15 8 15 1 16 8 16 1 17 8 17 1 18 10 18 1 19 10 19 1 20 10 20 1 21 11 21 1 22 11 22 1 @MOLECULE FDBF02610 21 21 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.1520 1.0040 -0.5720 C.3 1 UNK -0.0024 2 C1 2.0390 -0.1650 -0.3310 C.ar 1 UNK 0.0304 3 C2 2.7790 -1.3610 -0.2610 C.ar 1 UNK 0.0009 4 C3 4.1640 -1.3400 -0.0980 C.ar 1 UNK 0.1218 5 C4 4.8350 -0.1210 -0.0030 C.ar 1 UNK -0.0198 6 C5 4.1220 1.0760 -0.0700 C.ar 1 UNK -0.0566 7 C6 2.7370 1.0540 -0.2330 C.ar 1 UNK -0.0406 8 O 4.8490 -2.5160 -0.0340 O.3 1 UNK -0.4951 9 C7 5.0270 -3.0930 1.2580 C.3 1 UNK 0.0788 10 N 0.6640 -0.1870 -0.4920 N.pl3 1 UNK -0.3468 11 H -1.1778 0.7259 -0.6955 H 1 UNK 0.0425 12 H1 0.1604 1.5949 -1.4075 H 1 UNK 0.0425 13 H2 -0.0424 1.5725 0.3278 H 1 UNK 0.0425 14 H3 2.2892 -2.2666 -0.3314 H 1 UNK 0.0673 15 H4 5.8599 -0.1046 0.1170 H 1 UNK 0.0654 16 H5 4.6191 1.9776 0.0010 H 1 UNK 0.0619 17 H6 2.2164 1.9437 -0.2825 H 1 UNK 0.0636 18 H7 5.5767 -4.0066 1.1680 H 1 UNK 0.0660 19 H8 4.0706 -3.2937 1.6939 H 1 UNK 0.0660 20 H9 5.5673 -2.4117 1.8815 H 1 UNK 0.0660 21 H10 0.2172 -1.0620 -0.5555 H 1 UNK 0.1457 @BOND 1 1 10 1 2 10 2 1 3 2 3 ar 4 2 7 ar 5 3 4 ar 6 7 6 ar 7 4 8 1 8 4 5 ar 9 6 5 ar 10 8 9 1 11 1 11 1 12 1 12 1 13 1 13 1 14 3 14 1 15 5 15 1 16 6 16 1 17 7 17 1 18 9 18 1 19 9 19 1 20 9 20 1 21 10 21 1 @MOLECULE FDBF02611 21 21 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.1520 1.0040 -0.5720 C.3 1 UNK -0.0024 2 C1 2.0390 -0.1650 -0.3310 C.ar 1 UNK 0.0271 3 C2 2.7790 -1.3610 -0.2610 C.ar 1 UNK -0.0374 4 C3 4.1640 -1.3400 -0.0980 C.ar 1 UNK -0.0182 5 C4 4.8350 -0.1210 -0.0030 C.ar 1 UNK 0.1202 6 C5 4.1220 1.0760 -0.0700 C.ar 1 UNK -0.0182 7 C6 2.7370 1.0540 -0.2330 C.ar 1 UNK -0.0374 8 O 6.1900 -0.1000 0.1560 O.3 1 UNK -0.4951 9 C7 6.9800 -0.0720 -1.0300 C.3 1 UNK 0.0788 10 N 0.6640 -0.1870 -0.4920 N.pl3 1 UNK -0.3469 11 H -1.1778 0.7259 -0.6955 H 1 UNK 0.0425 12 H1 0.1604 1.5949 -1.4075 H 1 UNK 0.0425 13 H2 -0.0424 1.5725 0.3278 H 1 UNK 0.0425 14 H3 2.2892 -2.2666 -0.3314 H 1 UNK 0.0637 15 H4 4.6917 -2.2254 -0.0477 H 1 UNK 0.0655 16 H5 4.6191 1.9776 0.0010 H 1 UNK 0.0655 17 H6 2.2164 1.9437 -0.2825 H 1 UNK 0.0637 18 H7 8.0172 -0.0577 -0.7674 H 1 UNK 0.0660 19 H8 6.7431 0.8048 -1.5957 H 1 UNK 0.0660 20 H9 6.7727 -0.9421 -1.6172 H 1 UNK 0.0660 21 H10 0.2172 -1.0620 -0.5555 H 1 UNK 0.1457 @BOND 1 9 8 1 2 1 10 1 3 10 2 1 4 2 3 ar 5 2 7 ar 6 3 4 ar 7 7 6 ar 8 4 5 ar 9 6 5 ar 10 5 8 1 11 1 11 1 12 1 12 1 13 1 13 1 14 3 14 1 15 4 15 1 16 6 16 1 17 7 17 1 18 9 18 1 19 9 19 1 20 9 20 1 21 10 21 1 @MOLECULE FDBF02612 22 22 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.0390 -0.1650 -0.3310 C.ar 1 UNK 0.0315 2 C1 2.7790 -1.3610 -0.2610 C.ar 1 UNK 0.0009 3 C2 4.1640 -1.3400 -0.0980 C.ar 1 UNK 0.1253 4 C3 4.8350 -0.1210 -0.0030 C.ar 1 UNK 0.0219 5 C4 4.1220 1.0760 -0.0700 C.ar 1 UNK 0.1253 6 C5 2.7370 1.0540 -0.2330 C.ar 1 UNK 0.0009 7 O 4.7660 2.2730 0.0220 O.3 1 UNK -0.4949 8 C6 4.9250 2.8250 1.3270 C.3 1 UNK 0.0788 9 O1 4.8490 -2.5160 -0.0340 O.3 1 UNK -0.4949 10 C7 5.0270 -3.0930 1.2580 C.3 1 UNK 0.0788 11 N 0.6640 -0.1870 -0.4920 N.pl3 1 UNK -0.3578 12 H 2.2892 -2.2666 -0.3314 H 1 UNK 0.0673 13 H1 5.8599 -0.1046 0.1170 H 1 UNK 0.0691 14 H2 2.2164 1.9437 -0.2825 H 1 UNK 0.0673 15 H3 5.4428 3.7589 1.2586 H 1 UNK 0.0660 16 H4 5.4889 2.1482 1.9343 H 1 UNK 0.0660 17 H5 3.9626 2.9822 1.7675 H 1 UNK 0.0660 18 H6 5.5767 -4.0066 1.1680 H 1 UNK 0.0660 19 H7 4.0706 -3.2937 1.6939 H 1 UNK 0.0660 20 H8 5.5673 -2.4117 1.8815 H 1 UNK 0.0660 21 H9 0.1899 -1.0472 -0.5590 H 1 UNK 0.1423 22 H10 0.1604 0.6576 -0.5395 H 1 UNK 0.1423 @BOND 1 11 1 1 2 1 2 ar 3 1 6 ar 4 2 3 ar 5 6 5 ar 6 3 9 1 7 3 4 ar 8 5 4 ar 9 5 7 1 10 9 10 1 11 7 8 1 12 2 12 1 13 4 13 1 14 6 14 1 15 8 15 1 16 8 16 1 17 8 17 1 18 10 18 1 19 10 19 1 20 10 20 1 21 11 21 1 22 11 22 1 @MOLECULE FDBF02613 25 25 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.1520 1.0040 -0.5720 C.3 1 UNK -0.0024 2 C1 2.0390 -0.1650 -0.3310 C.ar 1 UNK 0.0306 3 C2 2.7790 -1.3610 -0.2610 C.ar 1 UNK 0.0045 4 C3 4.1640 -1.3400 -0.0980 C.ar 1 UNK 0.1632 5 C4 4.8350 -0.1210 -0.0030 C.ar 1 UNK 0.1616 6 C5 4.1220 1.0760 -0.0700 C.ar 1 UNK -0.0146 7 C6 2.7370 1.0540 -0.2330 C.ar 1 UNK -0.0372 8 O 4.8490 -2.5160 -0.0340 O.3 1 UNK -0.4914 9 C7 5.0270 -3.0930 1.2580 C.3 1 UNK 0.0790 10 O1 6.1900 -0.1000 0.1560 O.3 1 UNK -0.4915 11 C8 6.9800 -0.0720 -1.0300 C.3 1 UNK 0.0790 12 N 0.6640 -0.1870 -0.4920 N.pl3 1 UNK -0.3468 13 H -1.1778 0.7259 -0.6955 H 1 UNK 0.0425 14 H1 0.1604 1.5949 -1.4075 H 1 UNK 0.0425 15 H2 -0.0424 1.5725 0.3278 H 1 UNK 0.0425 16 H3 2.2892 -2.2666 -0.3314 H 1 UNK 0.0674 17 H4 4.6191 1.9776 0.0010 H 1 UNK 0.0656 18 H5 2.2164 1.9437 -0.2825 H 1 UNK 0.0637 19 H6 5.5767 -4.0066 1.1680 H 1 UNK 0.0660 20 H7 4.0706 -3.2937 1.6939 H 1 UNK 0.0660 21 H8 5.5673 -2.4117 1.8815 H 1 UNK 0.0660 22 H9 8.0172 -0.0577 -0.7674 H 1 UNK 0.0660 23 H10 6.7431 0.8048 -1.5957 H 1 UNK 0.0660 24 H11 6.7727 -0.9421 -1.6172 H 1 UNK 0.0660 25 H12 0.2172 -1.0620 -0.5555 H 1 UNK 0.1457 @BOND 1 11 10 1 2 1 12 1 3 12 2 1 4 2 3 ar 5 2 7 ar 6 3 4 ar 7 7 6 ar 8 4 8 1 9 4 5 ar 10 6 5 ar 11 8 9 1 12 5 10 1 13 1 13 1 14 1 14 1 15 1 15 1 16 3 16 1 17 6 17 1 18 7 18 1 19 9 19 1 20 9 20 1 21 9 21 1 22 11 22 1 23 11 23 1 24 11 24 1 25 12 25 1 @MOLECULE FDBF02614 26 26 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.0390 -0.1650 -0.3310 C.ar 1 UNK 0.0317 2 C1 2.7790 -1.3610 -0.2610 C.ar 1 UNK 0.0046 3 C2 4.1640 -1.3400 -0.0980 C.ar 1 UNK 0.1669 4 C3 4.8350 -0.1210 -0.0030 C.ar 1 UNK 0.2036 5 C4 4.1220 1.0760 -0.0700 C.ar 1 UNK 0.1669 6 C5 2.7370 1.0540 -0.2330 C.ar 1 UNK 0.0046 7 O 4.7660 2.2730 0.0220 O.3 1 UNK -0.4913 8 C6 4.9250 2.8250 1.3270 C.3 1 UNK 0.0790 9 O1 4.8490 -2.5160 -0.0340 O.3 1 UNK -0.4913 10 C7 5.0270 -3.0930 1.2580 C.3 1 UNK 0.0790 11 O2 6.1900 -0.1000 0.1560 O.3 1 UNK -0.4885 12 C8 6.9800 -0.0720 -1.0300 C.3 1 UNK 0.0791 13 N 0.6640 -0.1870 -0.4920 N.pl3 1 UNK -0.3578 14 H 2.2892 -2.2666 -0.3314 H 1 UNK 0.0674 15 H1 2.2164 1.9437 -0.2825 H 1 UNK 0.0674 16 H2 5.4428 3.7589 1.2586 H 1 UNK 0.0660 17 H3 5.4889 2.1482 1.9343 H 1 UNK 0.0660 18 H4 3.9626 2.9822 1.7675 H 1 UNK 0.0660 19 H5 5.5767 -4.0066 1.1680 H 1 UNK 0.0660 20 H6 4.0706 -3.2937 1.6939 H 1 UNK 0.0660 21 H7 5.5673 -2.4117 1.8815 H 1 UNK 0.0660 22 H8 8.0172 -0.0577 -0.7674 H 1 UNK 0.0660 23 H9 6.7431 0.8048 -1.5957 H 1 UNK 0.0660 24 H10 6.7727 -0.9421 -1.6172 H 1 UNK 0.0660 25 H11 0.1899 -1.0472 -0.5590 H 1 UNK 0.1423 26 H12 0.1604 0.6576 -0.5395 H 1 UNK 0.1423 @BOND 1 12 11 1 2 13 1 1 3 1 2 ar 4 1 6 ar 5 2 3 ar 6 6 5 ar 7 3 9 1 8 3 4 ar 9 5 4 ar 10 5 7 1 11 9 10 1 12 4 11 1 13 7 8 1 14 2 14 1 15 6 15 1 16 8 16 1 17 8 17 1 18 8 18 1 19 10 19 1 20 10 20 1 21 10 21 1 22 12 22 1 23 12 23 1 24 12 24 1 25 13 25 1 26 13 26 1 @MOLECULE FDBF02615 25 25 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.1520 1.0040 -0.5720 C.3 1 UNK -0.0024 2 C1 2.0390 -0.1650 -0.3310 C.ar 1 UNK 0.0338 3 C2 2.7790 -1.3610 -0.2610 C.ar 1 UNK 0.0011 4 C3 4.1640 -1.3400 -0.0980 C.ar 1 UNK 0.1253 5 C4 4.8350 -0.1210 -0.0030 C.ar 1 UNK 0.0219 6 C5 4.1220 1.0760 -0.0700 C.ar 1 UNK 0.1253 7 C6 2.7370 1.0540 -0.2330 C.ar 1 UNK 0.0011 8 O 4.7660 2.2730 0.0220 O.3 1 UNK -0.4949 9 C7 4.9250 2.8250 1.3270 C.3 1 UNK 0.0788 10 O1 4.8490 -2.5160 -0.0340 O.3 1 UNK -0.4949 11 C8 5.0270 -3.0930 1.2580 C.3 1 UNK 0.0788 12 N 0.6640 -0.1870 -0.4920 N.pl3 1 UNK -0.3467 13 H -1.1778 0.7259 -0.6955 H 1 UNK 0.0425 14 H1 0.1604 1.5949 -1.4075 H 1 UNK 0.0425 15 H2 -0.0424 1.5725 0.3278 H 1 UNK 0.0425 16 H3 2.2892 -2.2666 -0.3314 H 1 UNK 0.0673 17 H4 5.8599 -0.1046 0.1170 H 1 UNK 0.0691 18 H5 2.2164 1.9437 -0.2825 H 1 UNK 0.0673 19 H6 5.4428 3.7589 1.2586 H 1 UNK 0.0660 20 H7 5.4889 2.1482 1.9343 H 1 UNK 0.0660 21 H8 3.9626 2.9822 1.7675 H 1 UNK 0.0660 22 H9 5.5767 -4.0066 1.1680 H 1 UNK 0.0660 23 H10 4.0706 -3.2937 1.6939 H 1 UNK 0.0660 24 H11 5.5673 -2.4117 1.8815 H 1 UNK 0.0660 25 H12 0.2172 -1.0620 -0.5555 H 1 UNK 0.1457 @BOND 1 1 12 1 2 12 2 1 3 2 3 ar 4 2 7 ar 5 3 4 ar 6 7 6 ar 7 4 10 1 8 4 5 ar 9 6 5 ar 10 6 8 1 11 10 11 1 12 8 9 1 13 1 13 1 14 1 14 1 15 1 15 1 16 3 16 1 17 5 17 1 18 7 18 1 19 9 19 1 20 9 20 1 21 9 21 1 22 11 22 1 23 11 23 1 24 11 24 1 25 12 25 1 @MOLECULE FDBF02616 24 24 0 0 0 SMALL GASTEIGER @ATOM 1 N 1.8080 -0.4190 0.2390 N.4 1 UNK 0.2342 2 C 1.6440 -1.6380 -0.6580 C.3 1 UNK -0.0430 3 C1 3.1250 -0.5200 0.9950 C.3 1 UNK -0.0430 4 Br -0.3940 2.6050 0.6730 Br 1 UNK -0.0498 5 C2 -1.2640 0.9690 0.2680 C.ar 1 UNK 0.0261 6 C3 -0.6870 -0.2610 0.5690 C.ar 1 UNK 0.0110 7 C4 -1.3510 -1.4450 0.2590 C.ar 1 UNK -0.0525 8 C5 -2.6010 -1.3980 -0.3570 C.ar 1 UNK -0.0613 9 C6 -3.1830 -0.1670 -0.6600 C.ar 1 UNK -0.0607 10 C7 -2.5140 1.0160 -0.3480 C.ar 1 UNK -0.0473 11 C8 0.6560 -0.3610 1.2320 C.3 1 UNK -0.0054 12 H 1.8073 0.4263 -0.3319 H 1 UNK 0.2031 13 H1 1.6448 -2.5245 -0.0588 H 1 UNK 0.0778 14 H2 2.4539 -1.6787 -1.3561 H 1 UNK 0.0778 15 H3 0.7180 -1.5677 -1.1896 H 1 UNK 0.0778 16 H4 3.1254 -1.4068 1.5938 H 1 UNK 0.0778 17 H5 3.2407 0.3364 1.6259 H 1 UNK 0.0778 18 H6 3.9348 -0.5607 0.2968 H 1 UNK 0.0778 19 H7 -0.9192 -2.3548 0.4845 H 1 UNK 0.0622 20 H8 -3.0955 -2.2737 -0.5887 H 1 UNK 0.0618 21 H9 -4.1086 -0.1318 -1.1150 H 1 UNK 0.0618 22 H10 -2.9442 1.9266 -0.5731 H 1 UNK 0.0629 23 H11 0.7904 0.4947 1.8602 H 1 UNK 0.0867 24 H12 0.6694 -1.2735 1.7906 H 1 UNK 0.0867 @BOND 1 9 8 ar 2 9 10 ar 3 2 1 1 4 8 7 ar 5 10 5 ar 6 1 3 1 7 1 11 1 8 7 6 ar 9 5 6 ar 10 5 4 1 11 6 11 1 12 1 12 1 13 2 13 1 14 2 14 1 15 2 15 1 16 3 16 1 17 3 17 1 18 3 18 1 19 7 19 1 20 8 20 1 21 9 21 1 22 10 22 1 23 11 23 1 24 11 24 1 @MOLECULE FDBF02617 5 4 0 0 0 SMALL GASTEIGER @ATOM 1 Br 1.8250 -1.4120 -0.0430 Br 1 UNK -0.0746 2 C 0.7440 0.1020 0.5300 C.3 1 UNK 0.0780 3 Cl 1.4930 1.6010 -0.0490 Cl 1 UNK -0.1132 4 H 0.6883 0.1186 1.5984 H 1 UNK 0.0549 5 H1 -0.2433 0.0132 0.1273 H 1 UNK 0.0549 @BOND 1 1 2 1 2 2 3 1 3 2 4 1 4 2 5 1 @MOLECULE FDBF02618 20 20 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.9780 -2.9530 0.3180 O.3 1 UNK -0.3914 2 C 5.0300 -1.9970 0.4650 C.3 1 UNK 0.0602 3 C1 5.1490 -1.1520 -0.8150 C.3 1 UNK -0.0154 4 C2 6.6380 -0.7690 -0.8900 C.3 1 UNK -0.0218 5 C3 7.3590 -2.0330 -0.3850 C.3 1 UNK 0.0579 6 O1 7.5950 -2.9090 -1.4900 O.3 1 UNK -0.3917 7 C4 6.3860 -2.7190 0.5990 C.3 1 UNK -0.0005 8 C5 4.2200 0.0770 -0.7710 C.3 1 UNK -0.0600 9 H 3.1297 -2.4900 0.2345 H 1 UNK 0.2098 10 H1 4.8063 -1.4009 1.3249 H 1 UNK 0.0597 11 H2 4.8399 -1.6868 -1.6887 H 1 UNK 0.0324 12 H3 6.8496 0.0697 -0.2601 H 1 UNK 0.0293 13 H4 6.9450 -0.4782 -1.8729 H 1 UNK 0.0293 14 H5 8.2935 -1.7964 0.0794 H 1 UNK 0.0594 15 H6 6.7511 -3.1274 -1.9155 H 1 UNK 0.2098 16 H7 6.7525 -2.6307 1.6004 H 1 UNK 0.0315 17 H8 6.2885 -3.7612 0.3770 H 1 UNK 0.0315 18 H9 4.4613 0.6761 0.0821 H 1 UNK 0.0233 19 H10 3.2026 -0.2472 -0.7029 H 1 UNK 0.0233 20 H11 4.3512 0.6553 -1.6616 H 1 UNK 0.0233 @BOND 1 6 5 1 2 4 3 1 3 4 5 1 4 3 8 1 5 3 2 1 6 5 7 1 7 1 2 1 8 2 7 1 9 1 9 1 10 2 10 1 11 3 11 1 12 4 12 1 13 4 13 1 14 5 14 1 15 6 15 1 16 7 16 1 17 7 17 1 18 8 18 1 19 8 19 1 20 8 20 1 @MOLECULE FDBF02619 24 24 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.9780 -2.9530 0.3180 O.3 1 UNK -0.3914 2 C 5.0300 -1.9970 0.4650 C.3 1 UNK 0.0608 3 C1 5.1490 -1.1520 -0.8150 C.3 1 UNK -0.0091 4 C2 6.6380 -0.7690 -0.8900 C.3 1 UNK 0.0079 5 C3 7.3590 -2.0330 -0.3850 C.3 1 UNK 0.0641 6 O1 7.5950 -2.9090 -1.4900 O.3 1 UNK -0.3911 7 C4 6.3860 -2.7190 0.5990 C.3 1 UNK 0.0001 8 C5 6.9600 0.3670 0.0390 C.2 1 UNK -0.0852 9 C6 7.0980 1.6090 -0.4280 C.2 1 UNK -0.1023 10 C7 4.2200 0.0770 -0.7710 C.3 1 UNK -0.0595 11 H 3.1297 -2.4900 0.2345 H 1 UNK 0.2098 12 H1 4.8063 -1.4009 1.3249 H 1 UNK 0.0597 13 H2 4.8399 -1.6868 -1.6887 H 1 UNK 0.0329 14 H3 6.9199 -0.4590 -1.8745 H 1 UNK 0.0371 15 H4 8.2935 -1.7964 0.0794 H 1 UNK 0.0600 16 H5 6.7511 -3.1274 -1.9155 H 1 UNK 0.2098 17 H6 6.7525 -2.6307 1.6004 H 1 UNK 0.0315 18 H7 6.2885 -3.7612 0.3770 H 1 UNK 0.0315 19 H8 7.0755 0.1848 1.0482 H 1 UNK 0.0570 20 H9 6.9835 1.7968 -1.4363 H 1 UNK 0.0532 21 H10 7.3192 2.3819 0.2190 H 1 UNK 0.0532 22 H11 4.4613 0.6761 0.0821 H 1 UNK 0.0233 23 H12 3.2026 -0.2472 -0.7029 H 1 UNK 0.0233 24 H13 4.3512 0.6553 -1.6616 H 1 UNK 0.0233 @BOND 1 6 5 1 2 4 3 1 3 4 5 1 4 4 8 1 5 3 10 1 6 3 2 1 7 9 8 2 8 5 7 1 9 1 2 1 10 2 7 1 11 1 11 1 12 2 12 1 13 3 13 1 14 4 14 1 15 5 15 1 16 6 16 1 17 7 17 1 18 7 18 1 19 8 19 1 20 9 20 1 21 9 21 1 22 10 22 1 23 10 23 1 24 10 24 1 @MOLECULE FDBF02620 24 24 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.9780 -2.9530 0.3180 O.3 1 UNK -0.3914 2 C 5.0300 -1.9970 0.4650 C.3 1 UNK 0.0608 3 C1 5.1490 -1.1520 -0.8150 C.3 1 UNK -0.0091 4 C2 6.6380 -0.7690 -0.8900 C.3 1 UNK -0.0213 5 C3 7.3590 -2.0330 -0.3850 C.3 1 UNK 0.0579 6 O1 7.5950 -2.9090 -1.4900 O.3 1 UNK -0.3917 7 C4 6.3860 -2.7190 0.5990 C.3 1 UNK -0.0005 8 C5 2.8020 -0.3530 -1.0060 C.2 1 UNK -0.0908 9 C6 1.9440 -0.4710 0.0100 C.2 1 UNK -0.1026 10 C7 4.2200 0.0770 -0.7710 C.3 1 UNK -0.0297 11 H 3.1297 -2.4900 0.2345 H 1 UNK 0.2098 12 H1 4.8063 -1.4009 1.3249 H 1 UNK 0.0597 13 H2 4.8399 -1.6868 -1.6887 H 1 UNK 0.0329 14 H3 6.8496 0.0697 -0.2601 H 1 UNK 0.0294 15 H4 6.9450 -0.4782 -1.8729 H 1 UNK 0.0294 16 H5 8.2935 -1.7964 0.0794 H 1 UNK 0.0594 17 H6 6.7511 -3.1274 -1.9155 H 1 UNK 0.2098 18 H7 6.7525 -2.6307 1.6004 H 1 UNK 0.0315 19 H8 6.2885 -3.7612 0.3770 H 1 UNK 0.0315 20 H9 2.4855 -0.5604 -1.9661 H 1 UNK 0.0566 21 H10 2.2531 -0.2654 0.9729 H 1 UNK 0.0532 22 H11 0.9717 -0.7679 -0.1675 H 1 UNK 0.0532 23 H12 4.2953 0.5458 0.1879 H 1 UNK 0.0311 24 H13 4.5115 0.7693 -1.5330 H 1 UNK 0.0311 @BOND 1 6 5 1 2 8 10 1 3 8 9 2 4 4 3 1 5 4 5 1 6 3 10 1 7 3 2 1 8 5 7 1 9 1 2 1 10 2 7 1 11 1 11 1 12 2 12 1 13 3 13 1 14 4 14 1 15 4 15 1 16 5 16 1 17 6 17 1 18 7 18 1 19 7 19 1 20 8 20 1 21 9 21 1 22 9 22 1 23 10 23 1 24 10 24 1 @MOLECULE FDBF02621 28 28 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.9780 -2.9530 0.3180 O.3 1 UNK -0.3914 2 C 5.0300 -1.9970 0.4650 C.3 1 UNK 0.0613 3 C1 5.1490 -1.1520 -0.8150 C.3 1 UNK -0.0029 4 C2 6.6380 -0.7690 -0.8900 C.3 1 UNK 0.0084 5 C3 7.3590 -2.0330 -0.3850 C.3 1 UNK 0.0641 6 O1 7.5950 -2.9090 -1.4900 O.3 1 UNK -0.3911 7 C4 6.3860 -2.7190 0.5990 C.3 1 UNK 0.0001 8 C5 6.9600 0.3670 0.0390 C.2 1 UNK -0.0852 9 C6 7.0980 1.6090 -0.4280 C.2 1 UNK -0.1023 10 C7 2.8020 -0.3530 -1.0060 C.2 1 UNK -0.0907 11 C8 1.9440 -0.4710 0.0100 C.2 1 UNK -0.1026 12 C9 4.2200 0.0770 -0.7710 C.3 1 UNK -0.0292 13 H 3.1297 -2.4900 0.2345 H 1 UNK 0.2098 14 H1 4.8063 -1.4009 1.3249 H 1 UNK 0.0597 15 H2 4.8399 -1.6868 -1.6887 H 1 UNK 0.0335 16 H3 6.9199 -0.4590 -1.8745 H 1 UNK 0.0371 17 H4 8.2935 -1.7964 0.0794 H 1 UNK 0.0600 18 H5 6.7511 -3.1274 -1.9155 H 1 UNK 0.2098 19 H6 6.7525 -2.6307 1.6004 H 1 UNK 0.0315 20 H7 6.2885 -3.7612 0.3770 H 1 UNK 0.0315 21 H8 7.0755 0.1848 1.0482 H 1 UNK 0.0570 22 H9 6.9835 1.7968 -1.4363 H 1 UNK 0.0532 23 H10 7.3192 2.3819 0.2190 H 1 UNK 0.0532 24 H11 2.4855 -0.5604 -1.9661 H 1 UNK 0.0566 25 H12 2.2531 -0.2654 0.9729 H 1 UNK 0.0532 26 H13 0.9717 -0.7679 -0.1675 H 1 UNK 0.0532 27 H14 4.2953 0.5458 0.1879 H 1 UNK 0.0311 28 H15 4.5115 0.7693 -1.5330 H 1 UNK 0.0311 @BOND 1 6 5 1 2 10 12 1 3 10 11 2 4 4 3 1 5 4 5 1 6 4 8 1 7 3 12 1 8 3 2 1 9 9 8 2 10 5 7 1 11 1 2 1 12 2 7 1 13 1 13 1 14 2 14 1 15 3 15 1 16 4 16 1 17 5 17 1 18 6 18 1 19 7 19 1 20 7 20 1 21 8 21 1 22 9 22 1 23 9 23 1 24 10 24 1 25 11 25 1 26 11 26 1 27 12 27 1 28 12 28 1 @MOLECULE FDBF02622 27 27 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.9780 -2.9530 0.3180 O.3 1 UNK -0.3914 2 C 5.0300 -1.9970 0.4650 C.3 1 UNK 0.0608 3 C1 5.1490 -1.1520 -0.8150 C.3 1 UNK -0.0091 4 C2 6.6380 -0.7690 -0.8900 C.3 1 UNK -0.0213 5 C3 7.3590 -2.0330 -0.3850 C.3 1 UNK 0.0579 6 O1 7.5950 -2.9090 -1.4900 O.3 1 UNK -0.3917 7 C4 6.3860 -2.7190 0.5990 C.3 1 UNK -0.0005 8 C5 0.5270 -0.9010 -0.2280 C.3 1 UNK -0.0468 9 C6 2.8020 -0.3530 -1.0060 C.2 1 UNK -0.0878 10 C7 1.9440 -0.4710 0.0100 C.2 1 UNK -0.0910 11 C8 4.2200 0.0770 -0.7710 C.3 1 UNK -0.0295 12 H 3.1297 -2.4900 0.2345 H 1 UNK 0.2098 13 H1 4.8063 -1.4009 1.3249 H 1 UNK 0.0597 14 H2 4.8399 -1.6868 -1.6887 H 1 UNK 0.0329 15 H3 6.8496 0.0697 -0.2601 H 1 UNK 0.0294 16 H4 6.9450 -0.4782 -1.8729 H 1 UNK 0.0294 17 H5 8.2935 -1.7964 0.0794 H 1 UNK 0.0594 18 H6 6.7511 -3.1274 -1.9155 H 1 UNK 0.2098 19 H7 6.7525 -2.6307 1.6004 H 1 UNK 0.0315 20 H8 6.2885 -3.7612 0.3770 H 1 UNK 0.0315 21 H9 0.0031 -0.9348 0.7044 H 1 UNK 0.0272 22 H10 0.5196 -1.8724 -0.6766 H 1 UNK 0.0272 23 H11 0.0473 -0.2026 -0.8815 H 1 UNK 0.0272 24 H12 2.4855 -0.5604 -1.9661 H 1 UNK 0.0569 25 H13 2.2595 -0.2639 0.9705 H 1 UNK 0.0566 26 H14 4.2953 0.5458 0.1879 H 1 UNK 0.0311 27 H15 4.5115 0.7693 -1.5330 H 1 UNK 0.0311 @BOND 1 6 5 1 2 9 11 1 3 9 10 2 4 4 3 1 5 4 5 1 6 3 11 1 7 3 2 1 8 5 7 1 9 8 10 1 10 1 2 1 11 2 7 1 12 1 12 1 13 2 13 1 14 3 14 1 15 4 15 1 16 4 16 1 17 5 17 1 18 6 18 1 19 7 19 1 20 7 20 1 21 8 21 1 22 8 22 1 23 8 23 1 24 9 24 1 25 10 25 1 26 11 26 1 27 11 27 1 @MOLECULE FDBF02623 16 15 0 0 0 SMALL GASTEIGER @ATOM 1 C 8.9670 4.6940 0.8760 C.3 1 UNK -0.0626 2 C1 8.5290 3.6080 -0.1240 C.3 1 UNK -0.0261 3 O 6.2370 3.5420 0.6820 O.3 1 UNK -0.3878 4 C2 7.4130 2.7480 0.4960 C.3 1 UNK 0.0729 5 C3 6.9600 0.3670 0.0390 C.2 1 UNK -0.1002 6 C4 7.0980 1.6090 -0.4280 C.2 1 UNK -0.0630 7 H 9.7425 5.2885 0.4400 H 1 UNK 0.0231 8 H1 9.3321 4.2305 1.7687 H 1 UNK 0.0231 9 H2 8.1308 5.3176 1.1142 H 1 UNK 0.0231 10 H3 8.1650 4.0728 -1.0164 H 1 UNK 0.0291 11 H4 9.3666 2.9847 -0.3581 H 1 UNK 0.0291 12 H5 5.5368 2.9962 1.0727 H 1 UNK 0.2102 13 H6 7.7397 2.3707 1.4425 H 1 UNK 0.0637 14 H7 6.7432 -0.4067 -0.6087 H 1 UNK 0.0533 15 H8 7.0700 0.1799 1.0479 H 1 UNK 0.0533 16 H9 6.9866 1.7886 -1.4381 H 1 UNK 0.0592 @BOND 1 6 5 2 2 6 4 1 3 2 4 1 4 2 1 1 5 4 3 1 6 1 7 1 7 1 8 1 8 1 9 1 9 2 10 1 10 2 11 1 11 3 12 1 12 4 13 1 13 5 14 1 14 5 15 1 15 6 16 1 @MOLECULE FDBF02624 31 31 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.5270 -0.9010 -0.2280 C.3 1 UNK -0.0468 2 O 3.9780 -2.9530 0.3180 O.3 1 UNK -0.3914 3 C1 5.0300 -1.9970 0.4650 C.3 1 UNK 0.0613 4 C2 5.1490 -1.1520 -0.8150 C.3 1 UNK -0.0029 5 C3 6.6380 -0.7690 -0.8900 C.3 1 UNK 0.0084 6 C4 7.3590 -2.0330 -0.3850 C.3 1 UNK 0.0641 7 O1 7.5950 -2.9090 -1.4900 O.3 1 UNK -0.3911 8 C5 6.3860 -2.7190 0.5990 C.3 1 UNK 0.0001 9 C6 6.9600 0.3670 0.0390 C.2 1 UNK -0.0852 10 C7 7.0980 1.6090 -0.4280 C.2 1 UNK -0.1023 11 C8 2.8020 -0.3530 -1.0060 C.2 1 UNK -0.0878 12 C9 1.9440 -0.4710 0.0100 C.2 1 UNK -0.0910 13 C10 4.2200 0.0770 -0.7710 C.3 1 UNK -0.0290 14 H 0.0031 -0.9348 0.7044 H 1 UNK 0.0272 15 H1 0.5196 -1.8724 -0.6766 H 1 UNK 0.0272 16 H2 0.0473 -0.2026 -0.8815 H 1 UNK 0.0272 17 H3 3.1297 -2.4900 0.2345 H 1 UNK 0.2098 18 H4 4.8063 -1.4009 1.3249 H 1 UNK 0.0597 19 H5 4.8399 -1.6868 -1.6887 H 1 UNK 0.0335 20 H6 6.9199 -0.4590 -1.8745 H 1 UNK 0.0371 21 H7 8.2935 -1.7964 0.0794 H 1 UNK 0.0600 22 H8 6.7511 -3.1274 -1.9155 H 1 UNK 0.2098 23 H9 6.7525 -2.6307 1.6004 H 1 UNK 0.0315 24 H10 6.2885 -3.7612 0.3770 H 1 UNK 0.0315 25 H11 7.0755 0.1848 1.0482 H 1 UNK 0.0570 26 H12 6.9835 1.7968 -1.4363 H 1 UNK 0.0532 27 H13 7.3192 2.3819 0.2190 H 1 UNK 0.0532 28 H14 2.4855 -0.5604 -1.9661 H 1 UNK 0.0569 29 H15 2.2595 -0.2639 0.9705 H 1 UNK 0.0566 30 H16 4.2953 0.5458 0.1879 H 1 UNK 0.0311 31 H17 4.5115 0.7693 -1.5330 H 1 UNK 0.0311 @BOND 1 7 6 1 2 11 13 1 3 11 12 2 4 5 4 1 5 5 6 1 6 5 9 1 7 4 13 1 8 4 3 1 9 10 9 2 10 6 8 1 11 1 12 1 12 2 3 1 13 3 8 1 14 1 14 1 15 1 15 1 16 1 16 1 17 2 17 1 18 3 18 1 19 4 19 1 20 5 20 1 21 6 21 1 22 7 22 1 23 8 23 1 24 8 24 1 25 9 25 1 26 10 26 1 27 10 27 1 28 11 28 1 29 12 29 1 30 13 30 1 31 13 31 1 @MOLECULE FDBF02625 19 18 0 0 0 SMALL GASTEIGER @ATOM 1 C 8.9670 4.6940 0.8760 C.3 1 UNK -0.0533 2 C1 10.0230 5.6010 0.2170 C.3 1 UNK -0.0652 3 O 6.2370 3.5420 0.6820 O.3 1 UNK -0.3878 4 C2 7.4130 2.7480 0.4960 C.3 1 UNK 0.0731 5 C3 6.9600 0.3670 0.0390 C.2 1 UNK -0.1002 6 C4 7.0980 1.6090 -0.4280 C.2 1 UNK -0.0630 7 C5 8.5290 3.6080 -0.1240 C.3 1 UNK -0.0235 8 H 9.3863 4.2310 1.7447 H 1 UNK 0.0264 9 H1 8.1188 5.2812 1.1598 H 1 UNK 0.0264 10 H2 10.8710 5.0133 -0.0666 H 1 UNK 0.0230 11 H3 10.3283 6.3557 0.9113 H 1 UNK 0.0230 12 H4 9.6034 6.0641 -0.6515 H 1 UNK 0.0230 13 H5 5.5368 2.9962 1.0727 H 1 UNK 0.2102 14 H6 7.7397 2.3707 1.4425 H 1 UNK 0.0637 15 H7 6.7432 -0.4067 -0.6087 H 1 UNK 0.0533 16 H8 7.0700 0.1799 1.0479 H 1 UNK 0.0533 17 H9 6.9866 1.7886 -1.4381 H 1 UNK 0.0592 18 H10 8.1650 4.0728 -1.0164 H 1 UNK 0.0293 19 H11 9.3666 2.9847 -0.3581 H 1 UNK 0.0293 @BOND 1 6 5 2 2 6 4 1 3 7 4 1 4 7 1 1 5 2 1 1 6 4 3 1 7 1 8 1 8 1 9 1 9 2 10 1 10 2 11 1 11 2 12 1 12 3 13 1 13 4 14 1 14 5 15 1 15 5 16 1 16 6 17 1 17 7 18 1 18 7 19 1 @MOLECULE FDBF02626 30 30 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.4240 0.2480 0.1560 C.3 1 UNK -0.0618 2 C1 0.5270 -0.9010 -0.2280 C.3 1 UNK -0.0376 3 O 3.9780 -2.9530 0.3180 O.3 1 UNK -0.3914 4 C2 5.0300 -1.9970 0.4650 C.3 1 UNK 0.0608 5 C3 5.1490 -1.1520 -0.8150 C.3 1 UNK -0.0091 6 C4 6.6380 -0.7690 -0.8900 C.3 1 UNK -0.0213 7 C5 7.3590 -2.0330 -0.3850 C.3 1 UNK 0.0579 8 O1 7.5950 -2.9090 -1.4900 O.3 1 UNK -0.3917 9 C6 6.3860 -2.7190 0.5990 C.3 1 UNK -0.0005 10 C7 2.8020 -0.3530 -1.0060 C.2 1 UNK -0.0876 11 C8 1.9440 -0.4710 0.0100 C.2 1 UNK -0.0882 12 C9 4.2200 0.0770 -0.7710 C.3 1 UNK -0.0295 13 H -1.4362 -0.0553 -0.0126 H 1 UNK 0.0233 14 H1 -0.2049 1.1075 -0.4425 H 1 UNK 0.0233 15 H2 -0.2917 0.4901 1.1898 H 1 UNK 0.0233 16 H3 0.3089 -1.7608 0.3704 H 1 UNK 0.0305 17 H4 0.3951 -1.1458 -1.2612 H 1 UNK 0.0305 18 H5 3.1297 -2.4900 0.2345 H 1 UNK 0.2098 19 H6 4.8063 -1.4009 1.3249 H 1 UNK 0.0597 20 H7 4.8399 -1.6868 -1.6887 H 1 UNK 0.0329 21 H8 6.8496 0.0697 -0.2601 H 1 UNK 0.0294 22 H9 6.9450 -0.4782 -1.8729 H 1 UNK 0.0294 23 H10 8.2935 -1.7964 0.0794 H 1 UNK 0.0594 24 H11 6.7511 -3.1274 -1.9155 H 1 UNK 0.2098 25 H12 6.7525 -2.6307 1.6004 H 1 UNK 0.0315 26 H13 6.2885 -3.7612 0.3770 H 1 UNK 0.0315 27 H14 2.4855 -0.5604 -1.9661 H 1 UNK 0.0569 28 H15 2.2595 -0.2639 0.9705 H 1 UNK 0.0569 29 H16 4.2953 0.5458 0.1879 H 1 UNK 0.0311 30 H17 4.5115 0.7693 -1.5330 H 1 UNK 0.0311 @BOND 1 8 7 1 2 10 12 1 3 10 11 2 4 6 5 1 5 6 7 1 6 5 12 1 7 5 4 1 8 7 9 1 9 2 11 1 10 2 1 1 11 3 4 1 12 4 9 1 13 1 13 1 14 1 14 1 15 1 15 1 16 2 16 1 17 2 17 1 18 3 18 1 19 4 19 1 20 5 20 1 21 6 21 1 22 6 22 1 23 7 23 1 24 8 24 1 25 9 25 1 26 9 26 1 27 10 27 1 28 11 28 1 29 12 29 1 30 12 30 1 @MOLECULE FDBF02627 20 20 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.3600 0.0440 -0.1680 O.3 1 UNK -0.4644 2 C 0.6200 -0.7360 -0.7030 C.2 1 UNK 0.3403 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 0.0820 5 N 5.7040 1.3830 0.5900 N.pl3 1 UNK -0.3579 6 Cl 2.4890 -2.5840 0.8950 Cl 1 UNK -0.0826 7 C2 2.8590 -0.9810 0.3700 C.ar 1 UNK 0.0567 8 C3 1.9630 -0.2120 -0.3460 C.ar 1 UNK 0.0773 9 C4 2.2680 1.0710 -0.7620 C.ar 1 UNK -0.0446 10 C5 3.5190 1.6030 -0.4490 C.ar 1 UNK -0.0402 11 C6 4.4390 0.8440 0.2730 C.ar 1 UNK 0.0260 12 C7 4.1090 -0.4480 0.6830 C.ar 1 UNK -0.0219 13 H -2.3761 0.3224 0.0269 H 1 UNK 0.0661 14 H1 -1.8569 -1.3440 -0.0543 H 1 UNK 0.0661 15 H2 -1.8604 -0.3587 -1.4973 H 1 UNK 0.0661 16 H3 5.9371 2.2947 0.3008 H 1 UNK 0.1423 17 H4 6.3535 0.8473 1.1004 H 1 UNK 0.1423 18 H5 1.5810 1.6262 -1.2956 H 1 UNK 0.0627 19 H6 3.7636 2.5587 -0.7520 H 1 UNK 0.0636 20 H7 4.7900 -1.0093 1.2180 H 1 UNK 0.0651 @BOND 1 3 2 2 2 9 10 ar 3 9 8 ar 4 2 8 1 5 2 1 1 6 10 11 ar 7 4 1 1 8 8 7 ar 9 11 5 1 10 11 12 ar 11 7 12 ar 12 7 6 1 13 4 13 1 14 4 14 1 15 4 15 1 16 5 16 1 17 5 17 1 18 9 18 1 19 10 19 1 20 12 20 1 @MOLECULE FDBF02628 23 23 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.3600 0.0440 -0.1680 O.3 1 UNK -0.4614 2 C 0.6200 -0.7360 -0.7030 C.2 1 UNK 0.3406 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 0.0900 5 C2 -2.6470 0.6200 0.2310 C.3 1 UNK -0.0306 6 N 5.7040 1.3830 0.5900 N.pl3 1 UNK -0.3579 7 Cl 2.4890 -2.5840 0.8950 Cl 1 UNK -0.0826 8 C3 2.8590 -0.9810 0.3700 C.ar 1 UNK 0.0567 9 C4 1.9630 -0.2120 -0.3460 C.ar 1 UNK 0.0774 10 C5 2.2680 1.0710 -0.7620 C.ar 1 UNK -0.0446 11 C6 3.5190 1.6030 -0.4490 C.ar 1 UNK -0.0402 12 C7 4.4390 0.8440 0.2730 C.ar 1 UNK 0.0260 13 C8 4.1090 -0.4480 0.6830 C.ar 1 UNK -0.0219 14 H -1.8609 -1.3432 -0.0538 H 1 UNK 0.0695 15 H1 -1.8665 -0.3669 -1.4963 H 1 UNK 0.0695 16 H2 -2.4705 0.6222 1.2863 H 1 UNK 0.0262 17 H3 -3.6573 0.3244 0.0389 H 1 UNK 0.0262 18 H4 -2.4823 1.6022 -0.1602 H 1 UNK 0.0262 19 H5 5.9371 2.2947 0.3008 H 1 UNK 0.1423 20 H6 6.3535 0.8473 1.1004 H 1 UNK 0.1423 21 H7 1.5810 1.6262 -1.2956 H 1 UNK 0.0627 22 H8 3.7636 2.5587 -0.7520 H 1 UNK 0.0636 23 H9 4.7900 -1.0093 1.2180 H 1 UNK 0.0651 @BOND 1 3 2 2 2 10 11 ar 3 10 9 ar 4 2 9 1 5 2 1 1 6 11 12 ar 7 4 1 1 8 4 5 1 9 9 8 ar 10 12 6 1 11 12 13 ar 12 8 13 ar 13 8 7 1 14 4 14 1 15 4 15 1 16 5 16 1 17 5 17 1 18 5 18 1 19 6 19 1 20 6 20 1 21 10 21 1 22 11 22 1 23 13 23 1 @MOLECULE FDBF02629 14 14 0 0 0 SMALL GASTEIGER @ATOM 1 N 5.7040 1.3830 0.5900 N.pl3 1 UNK -0.3579 2 Cl 2.4890 -2.5840 0.8950 Cl 1 UNK -0.0835 3 C 2.8590 -0.9810 0.3700 C.ar 1 UNK 0.0427 4 C1 1.9630 -0.2120 -0.3460 C.ar 1 UNK -0.0433 5 C2 2.2680 1.0710 -0.7620 C.ar 1 UNK -0.0586 6 C3 3.5190 1.6030 -0.4490 C.ar 1 UNK -0.0410 7 C4 4.4390 0.8440 0.2730 C.ar 1 UNK 0.0259 8 C5 4.1090 -0.4480 0.6830 C.ar 1 UNK -0.0227 9 H 5.9371 2.2947 0.3008 H 1 UNK 0.1423 10 H1 6.3535 0.8473 1.1004 H 1 UNK 0.1423 11 H2 1.0380 -0.6066 -0.5776 H 1 UNK 0.0632 12 H3 1.5810 1.6262 -1.2956 H 1 UNK 0.0619 13 H4 3.7636 2.5587 -0.7520 H 1 UNK 0.0636 14 H5 4.7900 -1.0093 1.2180 H 1 UNK 0.0650 @BOND 1 1 7 1 2 2 3 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 1 9 1 10 1 10 1 11 4 11 1 12 5 12 1 13 6 13 1 14 8 14 1 @MOLECULE FDBF02630 30 31 0 0 0 SMALL GASTEIGER @ATOM 1 O 6.9270 -0.2150 -1.2300 O.3 1 UNK -0.3674 2 C 5.7260 -0.7380 -0.6550 C.3 1 UNK 0.1346 3 C1 6.1190 -1.8910 0.2480 C.3 1 UNK -0.0159 4 C2 7.5420 -1.5470 0.6190 C.3 1 UNK -0.0266 5 C3 8.0470 -0.8940 -0.6480 C.3 1 UNK 0.0487 6 O1 5.8050 1.2460 0.6280 O.2 1 UNK -0.2728 7 C4 5.0930 0.3900 0.0990 C.2 1 UNK 0.2448 8 N 3.6980 0.3870 0.1560 N.am 1 UNK -0.2892 9 C5 2.8540 -0.6310 -0.4730 C.3 1 UNK 0.0550 10 C6 1.4600 -0.7120 0.1500 C.3 1 UNK -0.0174 11 N1 0.8120 0.6020 0.1450 N.4 1 UNK 0.2292 12 C7 1.6620 1.7930 0.2270 C.3 1 UNK -0.0174 13 C8 3.0050 1.4550 0.8700 C.3 1 UNK 0.0550 14 H 5.0273 -1.1087 -1.3757 H 1 UNK 0.0693 15 H1 6.0703 -2.8241 -0.2733 H 1 UNK 0.0296 16 H2 5.4746 -2.0083 1.0941 H 1 UNK 0.0296 17 H3 7.5753 -0.8688 1.4460 H 1 UNK 0.0288 18 H4 8.1226 -2.3897 0.9314 H 1 UNK 0.0288 19 H5 8.8246 -0.1955 -0.4193 H 1 UNK 0.0560 20 H6 8.4527 -1.6193 -1.3220 H 1 UNK 0.0560 21 H7 2.7512 -0.3958 -1.5117 H 1 UNK 0.0517 22 H8 3.3283 -1.5788 -0.3259 H 1 UNK 0.0517 23 H9 1.5461 -1.0571 1.1592 H 1 UNK 0.0829 24 H10 0.8655 -1.3903 -0.4256 H 1 UNK 0.0829 25 H11 0.1760 0.6287 0.9420 H 1 UNK 0.2015 26 H12 0.3757 0.6654 -0.7748 H 1 UNK 0.2015 27 H13 1.1680 2.5371 0.8162 H 1 UNK 0.0829 28 H14 1.8373 2.1591 -0.7630 H 1 UNK 0.0829 29 H15 3.6206 2.3302 0.8652 H 1 UNK 0.0517 30 H16 2.8188 1.1191 1.8687 H 1 UNK 0.0517 @BOND 1 1 2 1 2 1 5 1 3 2 7 1 4 2 3 1 5 5 4 1 6 9 10 1 7 9 8 1 8 7 8 am 9 7 6 2 10 11 10 1 11 11 12 1 12 8 13 1 13 12 13 1 14 3 4 1 15 2 14 1 16 3 15 1 17 3 16 1 18 4 17 1 19 4 18 1 20 5 19 1 21 5 20 1 22 9 21 1 23 9 22 1 24 10 23 1 25 10 24 1 26 11 25 1 27 11 26 1 28 12 27 1 29 12 28 1 30 13 29 1 31 13 30 1 @MOLECULE FDBF02631 21 22 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.0790 -2.1920 -0.7340 O.3 1 UNK -0.5068 2 O1 6.6720 1.1350 0.5840 O.2 1 UNK -0.2755 3 C 5.5450 0.7710 0.2510 C.2 1 UNK 0.2175 4 N 4.8590 -0.2390 0.8970 N.am 1 UNK -0.2852 5 C1 3.6060 -0.7250 0.4810 C.ar 1 UNK 0.0368 6 C2 3.0700 -0.3190 -0.7480 C.ar 1 UNK -0.0223 7 C3 3.8810 0.5690 -1.6470 C.3 1 UNK -0.0175 8 C4 4.7730 1.4950 -0.8340 C.3 1 UNK 0.0283 9 C5 1.8340 -0.8290 -1.1580 C.ar 1 UNK -0.0152 10 C6 1.1380 -1.7230 -0.3430 C.ar 1 UNK 0.1172 11 C7 1.6810 -2.1270 0.8760 C.ar 1 UNK -0.0184 12 C8 2.9200 -1.6350 1.2880 C.ar 1 UNK -0.0368 13 H -0.4445 -1.9209 -1.5531 H 1 UNK 0.2921 14 H1 5.2709 -0.6423 1.6951 H 1 UNK 0.1548 15 H2 4.4922 -0.0387 -2.2810 H 1 UNK 0.0318 16 H3 3.2125 1.1651 -2.2323 H 1 UNK 0.0318 17 H4 4.1603 2.2429 -0.3755 H 1 UNK 0.0362 18 H5 5.4884 1.9217 -1.5056 H 1 UNK 0.0362 19 H6 1.4353 -0.5434 -2.0660 H 1 UNK 0.0657 20 H7 1.1656 -2.7911 1.4746 H 1 UNK 0.0655 21 H8 3.3275 -1.9422 2.1850 H 1 UNK 0.0637 @BOND 1 7 8 1 2 7 6 1 3 9 6 ar 4 9 10 ar 5 8 3 1 6 6 5 ar 7 1 10 1 8 10 11 ar 9 3 2 2 10 3 4 am 11 5 4 1 12 5 12 ar 13 11 12 ar 14 1 13 1 15 4 14 1 16 7 15 1 17 7 16 1 18 8 17 1 19 8 18 1 20 9 19 1 21 11 20 1 22 12 21 1 @MOLECULE FDBF02632 23 24 0 0 0 SMALL GASTEIGER @ATOM 1 N -3.6730 0.8400 0.0780 N.ar 1 UNK -0.2290 2 N1 -4.6810 1.7010 -0.1180 N.ar 1 UNK -0.0438 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 0.1384 6 C1 -2.2750 1.2850 0.0240 C.3 1 UNK 0.0561 7 C2 -1.7280 1.6600 1.4120 C.3 1 UNK -0.0304 8 C3 -0.2640 2.0900 1.3350 C.3 1 UNK -0.0511 9 C4 -0.0600 3.2170 0.3260 C.3 1 UNK -0.0529 10 C5 -0.5970 2.8440 -1.0540 C.3 1 UNK -0.0511 11 C6 -2.0630 2.4200 -0.9930 C.3 1 UNK -0.0304 12 H -3.6308 -1.2222 0.4865 H 1 UNK 0.1063 13 H1 -1.7073 0.4458 -0.3201 H 1 UNK 0.0546 14 H2 -1.8084 0.8116 2.0590 H 1 UNK 0.0286 15 H3 -2.3012 2.4806 1.7901 H 1 UNK 0.0286 16 H4 0.0496 2.4279 2.3006 H 1 UNK 0.0266 17 H5 0.3150 1.2482 1.0171 H 1 UNK 0.0266 18 H6 -0.5722 4.0900 0.6730 H 1 UNK 0.0265 19 H7 0.9907 3.3987 0.2370 H 1 UNK 0.0265 20 H8 -0.5075 3.6910 -1.7017 H 1 UNK 0.0266 21 H9 -0.0255 2.0179 -1.4226 H 1 UNK 0.0266 22 H10 -2.3686 2.0821 -1.9611 H 1 UNK 0.0286 23 H11 -2.6457 3.2628 -0.6847 H 1 UNK 0.0286 @BOND 1 10 11 1 2 10 9 1 3 11 6 1 4 2 3 ar 5 2 1 ar 6 3 4 ar 7 6 1 1 8 6 7 1 9 1 5 ar 10 4 5 ar 11 9 8 1 12 8 7 1 13 5 12 1 14 6 13 1 15 7 14 1 16 7 15 1 17 8 16 1 18 8 17 1 19 9 18 1 20 9 19 1 21 10 20 1 22 10 21 1 23 11 22 1 24 11 23 1 @MOLECULE FDBF02633 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 N -3.6730 0.8400 0.0780 N.ar 1 UNK -0.2946 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 -0.2946 5 C -4.1900 -0.3740 0.3050 C.ar 1 UNK 0.0112 6 C1 -3.3260 -1.5830 0.5640 C.3 1 UNK -0.0488 7 H -2.2952 -1.2978 0.5336 H 1 UNK 0.0211 8 H1 -3.5136 -2.3228 -0.1860 H 1 UNK 0.0211 9 H2 -3.5563 -1.9861 1.5281 H 1 UNK 0.0211 @BOND 1 2 3 ar 2 2 1 ar 3 3 4 ar 4 1 5 ar 5 4 5 ar 6 5 6 1 7 6 7 1 8 6 8 1 9 6 9 1 @MOLECULE FDBF02634 24 25 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.0790 -2.1920 -0.7340 O.3 1 UNK -0.4951 2 O1 6.6720 1.1350 0.5840 O.2 1 UNK -0.2755 3 C 5.5450 0.7710 0.2510 C.2 1 UNK 0.2175 4 N 4.8590 -0.2390 0.8970 N.am 1 UNK -0.2852 5 C1 3.6060 -0.7250 0.4810 C.ar 1 UNK 0.0368 6 C2 3.0700 -0.3190 -0.7480 C.ar 1 UNK -0.0223 7 C3 3.8810 0.5690 -1.6470 C.3 1 UNK -0.0175 8 C4 4.7730 1.4950 -0.8340 C.3 1 UNK 0.0283 9 C5 1.8340 -0.8290 -1.1580 C.ar 1 UNK -0.0150 10 C6 1.1380 -1.7230 -0.3430 C.ar 1 UNK 0.1205 11 C7 1.6810 -2.1270 0.8760 C.ar 1 UNK -0.0182 12 C8 2.9200 -1.6350 1.2880 C.ar 1 UNK -0.0368 13 C9 -0.7430 -3.0910 0.1520 C.3 1 UNK 0.0788 14 H 5.2709 -0.6423 1.6951 H 1 UNK 0.1548 15 H1 4.4922 -0.0387 -2.2810 H 1 UNK 0.0318 16 H2 3.2125 1.1651 -2.2323 H 1 UNK 0.0318 17 H3 4.1603 2.2429 -0.3755 H 1 UNK 0.0362 18 H4 5.4884 1.9217 -1.5056 H 1 UNK 0.0362 19 H5 1.4353 -0.5434 -2.0660 H 1 UNK 0.0657 20 H6 1.1656 -2.7911 1.4746 H 1 UNK 0.0655 21 H7 3.3275 -1.9422 2.1850 H 1 UNK 0.0637 22 H8 -1.6816 -3.3812 -0.2718 H 1 UNK 0.0660 23 H9 -0.9102 -2.6073 1.0916 H 1 UNK 0.0660 24 H10 -0.1353 -3.9590 0.3009 H 1 UNK 0.0660 @BOND 1 7 8 1 2 7 6 1 3 9 6 ar 4 9 10 ar 5 8 3 1 6 6 5 ar 7 1 10 1 8 1 13 1 9 10 11 ar 10 3 2 2 11 3 4 am 12 5 4 1 13 5 12 ar 14 11 12 ar 15 4 14 1 16 7 15 1 17 7 16 1 18 8 17 1 19 8 18 1 20 9 19 1 21 11 20 1 22 12 21 1 23 13 22 1 24 13 23 1 25 13 24 1 @MOLECULE FDBF02635 26 27 0 0 0 SMALL GASTEIGER @ATOM 1 N -3.6730 0.8400 0.0780 N.ar 1 UNK -0.2264 2 N1 -4.6810 1.7010 -0.1180 N.ar 1 UNK -0.0436 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 -0.1137 5 C -4.1900 -0.3740 0.3050 C.ar 1 UNK 0.1486 6 C1 -2.2750 1.2850 0.0240 C.3 1 UNK 0.0563 7 C2 -1.7280 1.6600 1.4120 C.3 1 UNK -0.0304 8 C3 -0.2640 2.0900 1.3350 C.3 1 UNK -0.0511 9 C4 -0.0600 3.2170 0.3260 C.3 1 UNK -0.0529 10 C5 -0.5970 2.8440 -1.0540 C.3 1 UNK -0.0511 11 C6 -2.0630 2.4200 -0.9930 C.3 1 UNK -0.0304 12 C7 -3.3260 -1.5830 0.5640 C.3 1 UNK -0.0030 13 H -1.7073 0.4458 -0.3201 H 1 UNK 0.0546 14 H1 -1.8084 0.8116 2.0590 H 1 UNK 0.0286 15 H2 -2.3012 2.4806 1.7901 H 1 UNK 0.0286 16 H3 0.0496 2.4279 2.3006 H 1 UNK 0.0266 17 H4 0.3150 1.2482 1.0171 H 1 UNK 0.0266 18 H5 -0.5722 4.0900 0.6730 H 1 UNK 0.0265 19 H6 0.9907 3.3987 0.2370 H 1 UNK 0.0265 20 H7 -0.5075 3.6910 -1.7017 H 1 UNK 0.0266 21 H8 -0.0255 2.0179 -1.4226 H 1 UNK 0.0266 22 H9 -2.3686 2.0821 -1.9611 H 1 UNK 0.0286 23 H10 -2.6457 3.2628 -0.6847 H 1 UNK 0.0286 24 H11 -2.2952 -1.2978 0.5336 H 1 UNK 0.0308 25 H12 -3.5136 -2.3228 -0.1860 H 1 UNK 0.0308 26 H13 -3.5563 -1.9861 1.5281 H 1 UNK 0.0308 @BOND 1 10 11 1 2 10 9 1 3 11 6 1 4 2 3 ar 5 2 1 ar 6 3 4 ar 7 6 1 1 8 6 7 1 9 1 5 ar 10 4 5 ar 11 5 12 1 12 9 8 1 13 8 7 1 14 6 13 1 15 7 14 1 16 7 15 1 17 8 16 1 18 8 17 1 19 9 18 1 20 9 19 1 21 10 20 1 22 10 21 1 23 11 22 1 24 11 23 1 25 12 24 1 26 12 25 1 27 12 26 1 @MOLECULE FDBF02636 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 N -3.6730 0.8400 0.0780 N.ar 1 UNK -0.2943 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 -0.2943 5 C -4.1900 -0.3740 0.3050 C.ar 1 UNK 0.0140 6 C1 -3.3260 -1.5830 0.5640 C.3 1 UNK -0.0395 7 C2 -2.9700 -2.3070 -0.7370 C.3 1 UNK -0.0664 8 H -2.4235 -1.2688 1.0452 H 1 UNK 0.0244 9 H1 -3.8735 -2.2599 1.1860 H 1 UNK 0.0244 10 H2 -2.4210 -1.6458 -1.3744 H 1 UNK 0.0227 11 H3 -3.8678 -2.6149 -1.2310 H 1 UNK 0.0227 12 H4 -2.3724 -3.1663 -0.5149 H 1 UNK 0.0227 @BOND 1 7 6 1 2 2 3 ar 3 2 1 ar 4 3 4 ar 5 1 5 ar 6 4 5 ar 7 5 6 1 8 6 8 1 9 6 9 1 10 7 10 1 11 7 11 1 12 7 12 1 @MOLECULE FDBF02637 29 30 0 0 0 SMALL GASTEIGER @ATOM 1 N -3.6730 0.8400 0.0780 N.ar 1 UNK -0.2262 2 N1 -4.6810 1.7010 -0.1180 N.ar 1 UNK -0.0436 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 -0.1134 5 C -4.1900 -0.3740 0.3050 C.ar 1 UNK 0.1514 6 C1 -2.2750 1.2850 0.0240 C.3 1 UNK 0.0563 7 C2 -1.7280 1.6600 1.4120 C.3 1 UNK -0.0304 8 C3 -0.2640 2.0900 1.3350 C.3 1 UNK -0.0511 9 C4 -0.0600 3.2170 0.3260 C.3 1 UNK -0.0529 10 C5 -0.5970 2.8440 -1.0540 C.3 1 UNK -0.0511 11 C6 -2.0630 2.4200 -0.9930 C.3 1 UNK -0.0304 12 C7 -3.3260 -1.5830 0.5640 C.3 1 UNK 0.0060 13 C8 -2.9700 -2.3070 -0.7370 C.3 1 UNK -0.0583 14 H -1.7073 0.4458 -0.3201 H 1 UNK 0.0546 15 H1 -1.8084 0.8116 2.0590 H 1 UNK 0.0286 16 H2 -2.3012 2.4806 1.7901 H 1 UNK 0.0286 17 H3 0.0496 2.4279 2.3006 H 1 UNK 0.0266 18 H4 0.3150 1.2482 1.0171 H 1 UNK 0.0266 19 H5 -0.5722 4.0900 0.6730 H 1 UNK 0.0265 20 H6 0.9907 3.3987 0.2370 H 1 UNK 0.0265 21 H7 -0.5075 3.6910 -1.7017 H 1 UNK 0.0266 22 H8 -0.0255 2.0179 -1.4226 H 1 UNK 0.0266 23 H9 -2.3686 2.0821 -1.9611 H 1 UNK 0.0286 24 H10 -2.6457 3.2628 -0.6847 H 1 UNK 0.0286 25 H11 -2.4235 -1.2688 1.0452 H 1 UNK 0.0342 26 H12 -3.8735 -2.2599 1.1860 H 1 UNK 0.0342 27 H13 -2.4210 -1.6458 -1.3744 H 1 UNK 0.0234 28 H14 -3.8678 -2.6149 -1.2310 H 1 UNK 0.0234 29 H15 -2.3724 -3.1663 -0.5149 H 1 UNK 0.0234 @BOND 1 10 11 1 2 10 9 1 3 11 6 1 4 13 12 1 5 2 3 ar 6 2 1 ar 7 3 4 ar 8 6 1 1 9 6 7 1 10 1 5 ar 11 4 5 ar 12 5 12 1 13 9 8 1 14 8 7 1 15 6 14 1 16 7 15 1 17 7 16 1 18 8 17 1 19 8 18 1 20 9 19 1 21 9 20 1 22 10 21 1 23 10 22 1 24 11 23 1 25 11 24 1 26 12 25 1 27 12 26 1 28 13 27 1 29 13 28 1 30 13 29 1 @MOLECULE FDBF02638 15 15 0 0 0 SMALL GASTEIGER @ATOM 1 N -3.6730 0.8400 0.0780 N.ar 1 UNK -0.2943 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 -0.2943 5 C -4.1900 -0.3740 0.3050 C.ar 1 UNK 0.0143 6 C1 -3.3260 -1.5830 0.5640 C.3 1 UNK -0.0369 7 C2 -2.9700 -2.3070 -0.7370 C.3 1 UNK -0.0570 8 C3 -2.0660 -3.5100 -0.4720 C.3 1 UNK -0.0655 9 H -2.4235 -1.2688 1.0452 H 1 UNK 0.0247 10 H1 -3.8735 -2.2599 1.1860 H 1 UNK 0.0247 11 H2 -3.8706 -2.6441 -1.2062 H 1 UNK 0.0260 12 H3 -2.4460 -1.6235 -1.3720 H 1 UNK 0.0260 13 H4 -2.5746 -4.2054 0.1626 H 1 UNK 0.0230 14 H5 -1.1670 -3.1820 0.0066 H 1 UNK 0.0230 15 H6 -1.8234 -3.9850 -1.3996 H 1 UNK 0.0230 @BOND 1 7 8 1 2 7 6 1 3 2 3 ar 4 2 1 ar 5 3 4 ar 6 1 5 ar 7 4 5 ar 8 5 6 1 9 6 9 1 10 6 10 1 11 7 11 1 12 7 12 1 13 8 13 1 14 8 14 1 15 8 15 1 @MOLECULE FDBF02639 27 28 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.0790 -2.1920 -0.7340 O.3 1 UNK -0.4922 2 O1 6.6720 1.1350 0.5840 O.2 1 UNK -0.2755 3 C 5.5450 0.7710 0.2510 C.2 1 UNK 0.2175 4 N 4.8590 -0.2390 0.8970 N.am 1 UNK -0.2852 5 C1 3.6060 -0.7250 0.4810 C.ar 1 UNK 0.0368 6 C2 3.0700 -0.3190 -0.7480 C.ar 1 UNK -0.0223 7 C3 3.8810 0.5690 -1.6470 C.3 1 UNK -0.0175 8 C4 4.7730 1.4950 -0.8340 C.3 1 UNK 0.0283 9 C5 1.8340 -0.8290 -1.1580 C.ar 1 UNK -0.0150 10 C6 1.1380 -1.7230 -0.3430 C.ar 1 UNK 0.1209 11 C7 1.6810 -2.1270 0.8760 C.ar 1 UNK -0.0182 12 C8 2.9200 -1.6350 1.2880 C.ar 1 UNK -0.0368 13 C9 -2.0660 -3.5100 -0.4720 C.3 1 UNK -0.0307 14 C10 -0.7430 -3.0910 0.1520 C.3 1 UNK 0.0868 15 H 5.2709 -0.6423 1.6951 H 1 UNK 0.1548 16 H1 4.4922 -0.0387 -2.2810 H 1 UNK 0.0318 17 H2 3.2125 1.1651 -2.2323 H 1 UNK 0.0318 18 H3 4.1603 2.2429 -0.3755 H 1 UNK 0.0362 19 H4 5.4884 1.9217 -1.5056 H 1 UNK 0.0362 20 H5 1.4353 -0.5434 -2.0660 H 1 UNK 0.0657 21 H6 1.1656 -2.7911 1.4746 H 1 UNK 0.0655 22 H7 3.3275 -1.9422 2.1850 H 1 UNK 0.0637 23 H8 -2.5725 -4.1853 0.1856 H 1 UNK 0.0262 24 H9 -1.8813 -3.9947 -1.4079 H 1 UNK 0.0262 25 H10 -2.6746 -2.6447 -0.6325 H 1 UNK 0.0262 26 H11 -0.9251 -2.6045 1.0875 H 1 UNK 0.0694 27 H12 -0.1317 -3.9531 0.3192 H 1 UNK 0.0694 @BOND 1 7 8 1 2 7 6 1 3 9 6 ar 4 9 10 ar 5 8 3 1 6 6 5 ar 7 1 10 1 8 1 14 1 9 13 14 1 10 10 11 ar 11 3 2 2 12 3 4 am 13 5 4 1 14 5 12 ar 15 11 12 ar 16 4 15 1 17 7 16 1 18 7 17 1 19 8 18 1 20 8 19 1 21 9 20 1 22 11 21 1 23 12 22 1 24 13 23 1 25 13 24 1 26 13 25 1 27 14 26 1 28 14 27 1 @MOLECULE FDBF02640 32 33 0 0 0 SMALL GASTEIGER @ATOM 1 N -3.6730 0.8400 0.0780 N.ar 1 UNK -0.2262 2 N1 -4.6810 1.7010 -0.1180 N.ar 1 UNK -0.0436 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 -0.1134 5 C -4.1900 -0.3740 0.3050 C.ar 1 UNK 0.1516 6 C1 -2.2750 1.2850 0.0240 C.3 1 UNK 0.0563 7 C2 -1.7280 1.6600 1.4120 C.3 1 UNK -0.0304 8 C3 -0.2640 2.0900 1.3350 C.3 1 UNK -0.0511 9 C4 -0.0600 3.2170 0.3260 C.3 1 UNK -0.0529 10 C5 -0.5970 2.8440 -1.0540 C.3 1 UNK -0.0511 11 C6 -2.0630 2.4200 -0.9930 C.3 1 UNK -0.0304 12 C7 -3.3260 -1.5830 0.5640 C.3 1 UNK 0.0086 13 C8 -2.9700 -2.3070 -0.7370 C.3 1 UNK -0.0490 14 C9 -2.0660 -3.5100 -0.4720 C.3 1 UNK -0.0649 15 H -1.7073 0.4458 -0.3201 H 1 UNK 0.0546 16 H1 -1.8084 0.8116 2.0590 H 1 UNK 0.0286 17 H2 -2.3012 2.4806 1.7901 H 1 UNK 0.0286 18 H3 0.0496 2.4279 2.3006 H 1 UNK 0.0266 19 H4 0.3150 1.2482 1.0171 H 1 UNK 0.0266 20 H5 -0.5722 4.0900 0.6730 H 1 UNK 0.0265 21 H6 0.9907 3.3987 0.2370 H 1 UNK 0.0265 22 H7 -0.5075 3.6910 -1.7017 H 1 UNK 0.0266 23 H8 -0.0255 2.0179 -1.4226 H 1 UNK 0.0266 24 H9 -2.3686 2.0821 -1.9611 H 1 UNK 0.0286 25 H10 -2.6457 3.2628 -0.6847 H 1 UNK 0.0286 26 H11 -2.4235 -1.2688 1.0452 H 1 UNK 0.0344 27 H12 -3.8735 -2.2599 1.1860 H 1 UNK 0.0344 28 H13 -3.8706 -2.6441 -1.2062 H 1 UNK 0.0267 29 H14 -2.4460 -1.6235 -1.3720 H 1 UNK 0.0267 30 H15 -2.5746 -4.2054 0.1626 H 1 UNK 0.0230 31 H16 -1.1670 -3.1820 0.0066 H 1 UNK 0.0230 32 H17 -1.8234 -3.9850 -1.3996 H 1 UNK 0.0230 @BOND 1 10 11 1 2 10 9 1 3 11 6 1 4 13 14 1 5 13 12 1 6 2 3 ar 7 2 1 ar 8 3 4 ar 9 6 1 1 10 6 7 1 11 1 5 ar 12 4 5 ar 13 5 12 1 14 9 8 1 15 8 7 1 16 6 15 1 17 7 16 1 18 7 17 1 19 8 18 1 20 8 19 1 21 9 20 1 22 9 21 1 23 10 22 1 24 10 23 1 25 11 24 1 26 11 25 1 27 12 26 1 28 12 27 1 29 13 28 1 30 13 29 1 31 14 30 1 32 14 31 1 33 14 32 1 @MOLECULE FDBF02641 18 18 0 0 0 SMALL GASTEIGER @ATOM 1 N -3.6730 0.8400 0.0780 N.ar 1 UNK -0.2943 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 -0.2943 5 C -4.1900 -0.3740 0.3050 C.ar 1 UNK 0.0143 6 C1 -3.3260 -1.5830 0.5640 C.3 1 UNK -0.0366 7 C2 -2.9700 -2.3070 -0.7370 C.3 1 UNK -0.0544 8 C3 -2.0660 -3.5100 -0.4720 C.3 1 UNK -0.0561 9 C4 -0.7430 -3.0910 0.1520 C.3 1 UNK -0.0653 10 H -2.4235 -1.2688 1.0452 H 1 UNK 0.0247 11 H1 -3.8735 -2.2599 1.1860 H 1 UNK 0.0247 12 H2 -3.8706 -2.6441 -1.2062 H 1 UNK 0.0263 13 H3 -2.4460 -1.6235 -1.3720 H 1 UNK 0.0263 14 H4 -1.8704 -4.0080 -1.3986 H 1 UNK 0.0263 15 H5 -2.5677 -4.1606 0.2135 H 1 UNK 0.0263 16 H6 -0.2234 -2.4384 -0.5181 H 1 UNK 0.0230 17 H7 -0.1461 -3.9591 0.3390 H 1 UNK 0.0230 18 H8 -0.9292 -2.5808 1.0739 H 1 UNK 0.0230 @BOND 1 7 8 1 2 7 6 1 3 8 9 1 4 2 3 ar 5 2 1 ar 6 3 4 ar 7 1 5 ar 8 4 5 ar 9 5 6 1 10 6 10 1 11 6 11 1 12 7 12 1 13 7 13 1 14 8 14 1 15 8 15 1 16 9 16 1 17 9 17 1 18 9 18 1 @MOLECULE FDBF02642 30 31 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.0790 -2.1920 -0.7340 O.3 1 UNK -0.4920 2 O1 6.6720 1.1350 0.5840 O.2 1 UNK -0.2755 3 C 5.5450 0.7710 0.2510 C.2 1 UNK 0.2175 4 N 4.8590 -0.2390 0.8970 N.am 1 UNK -0.2852 5 C1 3.6060 -0.7250 0.4810 C.ar 1 UNK 0.0368 6 C2 3.0700 -0.3190 -0.7480 C.ar 1 UNK -0.0223 7 C3 3.8810 0.5690 -1.6470 C.3 1 UNK -0.0175 8 C4 4.7730 1.4950 -0.8340 C.3 1 UNK 0.0283 9 C5 1.8340 -0.8290 -1.1580 C.ar 1 UNK -0.0150 10 C6 1.1380 -1.7230 -0.3430 C.ar 1 UNK 0.1209 11 C7 1.6810 -2.1270 0.8760 C.ar 1 UNK -0.0182 12 C8 2.9200 -1.6350 1.2880 C.ar 1 UNK -0.0368 13 C9 -2.9700 -2.3070 -0.7370 C.3 1 UNK -0.0622 14 C10 -2.0660 -3.5100 -0.4720 C.3 1 UNK -0.0215 15 C11 -0.7430 -3.0910 0.1520 C.3 1 UNK 0.0893 16 H 5.2709 -0.6423 1.6951 H 1 UNK 0.1548 17 H1 4.4922 -0.0387 -2.2810 H 1 UNK 0.0318 18 H2 3.2125 1.1651 -2.2323 H 1 UNK 0.0318 19 H3 4.1603 2.2429 -0.3755 H 1 UNK 0.0362 20 H4 5.4884 1.9217 -1.5056 H 1 UNK 0.0362 21 H5 1.4353 -0.5434 -2.0660 H 1 UNK 0.0657 22 H6 1.1656 -2.7911 1.4746 H 1 UNK 0.0655 23 H7 3.3275 -1.9422 2.1850 H 1 UNK 0.0637 24 H8 -3.8879 -2.6401 -1.1745 H 1 UNK 0.0231 25 H9 -2.4792 -1.6329 -1.4076 H 1 UNK 0.0231 26 H10 -3.1759 -1.8055 0.1855 H 1 UNK 0.0231 27 H11 -1.8704 -4.0080 -1.3986 H 1 UNK 0.0295 28 H12 -2.5677 -4.1606 0.2135 H 1 UNK 0.0295 29 H13 -0.9251 -2.6045 1.0875 H 1 UNK 0.0696 30 H14 -0.1317 -3.9531 0.3192 H 1 UNK 0.0696 @BOND 1 7 8 1 2 7 6 1 3 9 6 ar 4 9 10 ar 5 8 3 1 6 6 5 ar 7 13 14 1 8 1 10 1 9 1 15 1 10 14 15 1 11 10 11 ar 12 3 2 2 13 3 4 am 14 5 4 1 15 5 12 ar 16 11 12 ar 17 4 16 1 18 7 17 1 19 7 18 1 20 8 19 1 21 8 20 1 22 9 21 1 23 11 22 1 24 12 23 1 25 13 24 1 26 13 25 1 27 13 26 1 28 14 27 1 29 14 28 1 30 15 29 1 31 15 30 1 @MOLECULE FDBF02643 19 20 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.2 1 UNK 0.3485 3 N 9.4020 -0.4100 -0.1290 N.am 1 UNK -0.2503 4 C1 10.3570 -1.0620 0.5650 C.3 1 UNK 0.1249 5 N1 11.5740 -0.8330 0.1880 N.3 1 UNK -0.1596 6 N2 11.4390 0.0460 -0.8450 N.am 1 UNK -0.2266 7 C2 5.2600 -0.5960 0.4450 C.ar 1 UNK -0.0616 8 C3 6.1120 -1.3430 1.2590 C.ar 1 UNK -0.0598 9 C4 7.4920 -1.2810 1.0680 C.ar 1 UNK -0.0377 10 C5 8.0210 -0.4720 0.0620 C.ar 1 UNK 0.0524 11 C6 7.1700 0.2750 -0.7520 C.ar 1 UNK -0.0377 12 C7 5.7900 0.2120 -0.5610 C.ar 1 UNK -0.0598 13 H 10.1327 -1.7005 1.3441 H 1 UNK 0.1052 14 H1 12.1883 0.4247 -1.3591 H 1 UNK 0.1937 15 H2 4.2388 -0.6412 0.5870 H 1 UNK 0.0618 16 H3 5.7207 -1.9418 2.0029 H 1 UNK 0.0618 17 H4 8.1218 -1.8334 1.6707 H 1 UNK 0.0638 18 H5 7.5613 0.8742 -1.4955 H 1 UNK 0.0638 19 H6 5.1603 0.7637 -1.1645 H 1 UNK 0.0618 @BOND 1 1 2 2 2 2 6 am 3 2 3 am 4 6 5 1 5 11 12 ar 6 11 10 ar 7 12 7 ar 8 3 10 1 9 3 4 1 10 10 9 ar 11 5 4 1 12 7 8 ar 13 9 8 ar 14 4 13 1 15 6 14 1 16 7 15 1 17 8 16 1 18 9 17 1 19 11 18 1 20 12 19 1 @MOLECULE FDBF02644 36 38 0 0 0 SMALL GASTEIGER @ATOM 1 C 5.2600 -0.5960 0.4450 C.ar 1 UNK 0.0298 2 C1 6.1120 -1.3430 1.2590 C.ar 1 UNK -0.0407 3 C2 7.4920 -1.2810 1.0680 C.ar 1 UNK -0.0600 4 C3 8.0210 -0.4720 0.0620 C.ar 1 UNK -0.0616 5 C4 7.1700 0.2750 -0.7520 C.ar 1 UNK -0.0600 6 C5 5.7900 0.2120 -0.5610 C.ar 1 UNK -0.0407 7 C6 -0.3440 -0.8490 1.2170 C.ar 1 UNK 0.0298 8 C7 -0.9650 0.0230 2.1120 C.ar 1 UNK -0.0407 9 C8 -2.3450 -0.0380 2.3000 C.ar 1 UNK -0.0600 10 C9 -3.1050 -0.9700 1.5930 C.ar 1 UNK -0.0616 11 C10 -2.4840 -1.8410 0.6990 C.ar 1 UNK -0.0600 12 C11 -1.1030 -1.7800 0.5100 C.ar 1 UNK -0.0407 13 N 1.0340 -0.7870 1.0280 N.pl3 1 UNK -0.3269 14 C12 1.8000 -1.9800 0.6670 C.3 1 UNK 0.0280 15 C13 3.2470 -1.8690 1.1540 C.3 1 UNK 0.0280 16 N1 3.8830 -0.6580 0.6350 N.pl3 1 UNK -0.3269 17 C14 3.0260 0.4860 0.3230 C.3 1 UNK 0.0280 18 C15 1.7600 0.4740 1.1840 C.3 1 UNK 0.0280 19 H 5.7207 -1.9418 2.0029 H 1 UNK 0.0636 20 H1 8.1218 -1.8334 1.6707 H 1 UNK 0.0618 21 H2 9.0422 -0.4264 -0.0798 H 1 UNK 0.0618 22 H3 7.5613 0.8742 -1.4955 H 1 UNK 0.0618 23 H4 5.1603 0.7637 -1.1645 H 1 UNK 0.0636 24 H5 -0.4029 0.7129 2.6346 H 1 UNK 0.0636 25 H6 -2.8044 0.6064 2.9623 H 1 UNK 0.0618 26 H7 -4.1267 -1.0147 1.7317 H 1 UNK 0.0618 27 H8 -3.0461 -2.5312 0.1768 H 1 UNK 0.0618 28 H9 -0.6437 -2.4239 -0.1529 H 1 UNK 0.0636 29 H10 1.7962 -2.0898 -0.3973 H 1 UNK 0.0479 30 H11 1.3472 -2.8304 1.1325 H 1 UNK 0.0479 31 H12 3.2549 -1.8376 2.2235 H 1 UNK 0.0479 32 H13 3.7921 -2.7190 0.8001 H 1 UNK 0.0479 33 H14 2.7476 0.4434 -0.7093 H 1 UNK 0.0479 34 H15 3.5692 1.3848 0.5279 H 1 UNK 0.0479 35 H16 1.1258 1.2825 0.8857 H 1 UNK 0.0479 36 H17 2.0436 0.5804 2.2102 H 1 UNK 0.0479 @BOND 1 5 6 ar 2 5 4 ar 3 6 1 ar 4 4 3 ar 5 17 16 1 6 17 18 1 7 1 16 1 8 1 2 ar 9 12 11 ar 10 12 7 ar 11 16 15 1 12 14 13 1 13 14 15 1 14 11 10 ar 15 13 18 1 16 13 7 1 17 3 2 ar 18 7 8 ar 19 10 9 ar 20 8 9 ar 21 2 19 1 22 3 20 1 23 4 21 1 24 5 22 1 25 6 23 1 26 8 24 1 27 9 25 1 28 10 26 1 29 11 27 1 30 12 28 1 31 14 29 1 32 14 30 1 33 15 31 1 34 15 32 1 35 17 33 1 36 17 34 1 37 18 35 1 38 18 36 1 @MOLECULE FDBF02646 25 26 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.2 1 UNK 0.3510 3 N 9.4020 -0.4100 -0.1290 N.am 1 UNK -0.2501 4 C1 10.3570 -1.0620 0.5650 C.3 1 UNK 0.1251 5 N1 11.5740 -0.8330 0.1880 N.3 1 UNK -0.1569 6 N2 11.4390 0.0460 -0.8450 N.am 1 UNK -0.2132 7 C2 5.2600 -0.5960 0.4450 C.ar 1 UNK -0.0616 8 C3 6.1120 -1.3430 1.2590 C.ar 1 UNK -0.0598 9 C4 7.4920 -1.2810 1.0680 C.ar 1 UNK -0.0377 10 C5 8.0210 -0.4720 0.0620 C.ar 1 UNK 0.0524 11 C6 7.1700 0.2750 -0.7520 C.ar 1 UNK -0.0377 12 C7 5.7900 0.2120 -0.5610 C.ar 1 UNK -0.0598 13 C8 12.5340 0.6000 -1.5960 C.3 1 UNK 0.0439 14 C9 13.2850 -0.5190 -2.3110 C.3 1 UNK -0.0453 15 H 10.1327 -1.7005 1.3441 H 1 UNK 0.1052 16 H1 4.2388 -0.6412 0.5870 H 1 UNK 0.0618 17 H2 5.7207 -1.9418 2.0029 H 1 UNK 0.0618 18 H3 8.1218 -1.8334 1.6707 H 1 UNK 0.0638 19 H4 7.5613 0.8742 -1.4955 H 1 UNK 0.0638 20 H5 5.1603 0.7637 -1.1645 H 1 UNK 0.0618 21 H6 12.1555 1.2926 -2.3185 H 1 UNK 0.0508 22 H7 13.2013 1.1052 -0.9294 H 1 UNK 0.0508 23 H8 12.6194 -1.0256 -2.9783 H 1 UNK 0.0247 24 H9 13.6629 -1.2127 -1.5893 H 1 UNK 0.0247 25 H10 14.0994 -0.1035 -2.8669 H 1 UNK 0.0247 @BOND 1 14 13 1 2 1 2 2 3 13 6 1 4 2 6 am 5 2 3 am 6 6 5 1 7 11 12 ar 8 11 10 ar 9 12 7 ar 10 3 10 1 11 3 4 1 12 10 9 ar 13 5 4 1 14 7 8 ar 15 9 8 ar 16 4 15 1 17 7 16 1 18 8 17 1 19 9 18 1 20 11 19 1 21 12 20 1 22 13 21 1 23 13 22 1 24 14 23 1 25 14 24 1 26 14 25 1 @MOLECULE FDBF02647 21 21 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.2 1 UNK 0.3442 3 N 9.4020 -0.4100 -0.1290 N.am 1 UNK -0.2960 4 C1 10.3570 -1.0620 0.5650 C.3 1 UNK 0.1179 5 N1 11.5740 -0.8330 0.1880 N.3 1 UNK -0.1572 6 N2 11.4390 0.0460 -0.8450 N.am 1 UNK -0.2105 7 C2 13.4800 1.4030 -0.6950 C.3 1 UNK -0.0334 8 C3 12.7730 2.5340 0.0410 C.3 1 UNK -0.0634 9 C4 12.5340 0.6000 -1.5960 C.3 1 UNK 0.0548 10 C5 13.2850 -0.5190 -2.3110 C.3 1 UNK -0.0424 11 H 8.4282 -0.4559 0.0083 H 1 UNK 0.1714 12 H1 10.1327 -1.7005 1.3441 H 1 UNK 0.1046 13 H2 14.2563 1.8216 -1.3008 H 1 UNK 0.0283 14 H3 13.8706 0.7327 0.0419 H 1 UNK 0.0283 15 H4 12.3694 3.2246 -0.6697 H 1 UNK 0.0230 16 H5 13.4724 3.0404 0.6729 H 1 UNK 0.0230 17 H6 11.9806 2.1314 0.6368 H 1 UNK 0.0230 18 H7 12.1383 1.2763 -2.3246 H 1 UNK 0.0544 19 H8 13.6837 -1.1996 -1.5880 H 1 UNK 0.0250 20 H9 14.0845 -0.1011 -2.8864 H 1 UNK 0.0250 21 H10 12.6135 -1.0412 -2.9601 H 1 UNK 0.0250 @BOND 1 10 9 1 2 1 2 2 3 9 6 1 4 9 7 1 5 2 6 am 6 2 3 am 7 6 5 1 8 7 8 1 9 3 4 1 10 5 4 1 11 3 11 1 12 4 12 1 13 7 13 1 14 7 14 1 15 8 15 1 16 8 16 1 17 8 17 1 18 9 18 1 19 10 19 1 20 10 20 1 21 10 21 1 @MOLECULE FDBF02648 40 42 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.2 1 UNK 0.3510 3 N 9.4020 -0.4100 -0.1290 N.am 1 UNK -0.2501 4 C1 10.3570 -1.0620 0.5650 C.3 1 UNK 0.1251 5 N1 11.5740 -0.8330 0.1880 N.3 1 UNK -0.1569 6 N2 11.4390 0.0460 -0.8450 N.am 1 UNK -0.2132 7 C2 5.2600 -0.5960 0.4450 C.ar 1 UNK 0.0301 8 C3 6.1120 -1.3430 1.2590 C.ar 1 UNK -0.0387 9 C4 7.4920 -1.2810 1.0680 C.ar 1 UNK -0.0359 10 C5 8.0210 -0.4720 0.0620 C.ar 1 UNK 0.0525 11 C6 7.1700 0.2750 -0.7520 C.ar 1 UNK -0.0359 12 C7 5.7900 0.2120 -0.5610 C.ar 1 UNK -0.0387 13 C8 12.5340 0.6000 -1.5960 C.3 1 UNK 0.0439 14 C9 13.2850 -0.5190 -2.3110 C.3 1 UNK -0.0453 15 N3 1.0340 -0.7870 1.0280 N.4 1 UNK 0.2292 16 C10 1.8000 -1.9800 0.6670 C.3 1 UNK -0.0175 17 C11 3.2470 -1.8690 1.1540 C.3 1 UNK 0.0524 18 N4 3.8830 -0.6580 0.6350 N.pl3 1 UNK -0.3198 19 C12 3.0260 0.4860 0.3230 C.3 1 UNK 0.0524 20 C13 1.7600 0.4740 1.1840 C.3 1 UNK -0.0175 21 H 10.1327 -1.7005 1.3441 H 1 UNK 0.1052 22 H1 5.7207 -1.9418 2.0029 H 1 UNK 0.0637 23 H2 8.1218 -1.8334 1.6707 H 1 UNK 0.0639 24 H3 7.5613 0.8742 -1.4955 H 1 UNK 0.0639 25 H4 5.1603 0.7637 -1.1645 H 1 UNK 0.0637 26 H5 12.1555 1.2926 -2.3185 H 1 UNK 0.0508 27 H6 13.2013 1.1052 -0.9294 H 1 UNK 0.0508 28 H7 12.6194 -1.0256 -2.9783 H 1 UNK 0.0247 29 H8 13.6629 -1.2127 -1.5893 H 1 UNK 0.0247 30 H9 14.0994 -0.1035 -2.8669 H 1 UNK 0.0247 31 H10 0.5697 -0.9815 1.9151 H 1 UNK 0.2015 32 H11 0.4173 -0.6292 0.2310 H 1 UNK 0.2015 33 H12 1.7962 -2.0898 -0.3973 H 1 UNK 0.0829 34 H13 1.3472 -2.8304 1.1325 H 1 UNK 0.0829 35 H14 3.2549 -1.8376 2.2235 H 1 UNK 0.0516 36 H15 3.7921 -2.7190 0.8001 H 1 UNK 0.0516 37 H16 2.7476 0.4434 -0.7093 H 1 UNK 0.0516 38 H17 3.5692 1.3848 0.5279 H 1 UNK 0.0516 39 H18 1.1258 1.2825 0.8857 H 1 UNK 0.0829 40 H19 2.0436 0.5804 2.2102 H 1 UNK 0.0829 @BOND 1 14 13 1 2 1 2 2 3 13 6 1 4 2 6 am 5 2 3 am 6 6 5 1 7 11 12 ar 8 11 10 ar 9 12 7 ar 10 3 10 1 11 3 4 1 12 10 9 ar 13 5 4 1 14 19 18 1 15 19 20 1 16 7 18 1 17 7 8 ar 18 18 17 1 19 16 15 1 20 16 17 1 21 15 20 1 22 9 8 ar 23 4 21 1 24 8 22 1 25 9 23 1 26 11 24 1 27 12 25 1 28 13 26 1 29 13 27 1 30 14 28 1 31 14 29 1 32 14 30 1 33 15 31 1 34 15 32 1 35 16 33 1 36 16 34 1 37 17 35 1 38 17 36 1 39 19 37 1 40 19 38 1 41 20 39 1 42 20 40 1 @MOLECULE FDBF02649 31 32 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.2 1 UNK 0.3513 3 N 9.4020 -0.4100 -0.1290 N.am 1 UNK -0.2501 4 C1 10.3570 -1.0620 0.5650 C.3 1 UNK 0.1251 5 N1 11.5740 -0.8330 0.1880 N.3 1 UNK -0.1566 6 N2 11.4390 0.0460 -0.8450 N.am 1 UNK -0.2101 7 C2 13.4800 1.4030 -0.6950 C.3 1 UNK -0.0334 8 C3 12.7730 2.5340 0.0410 C.3 1 UNK -0.0634 9 C4 12.5340 0.6000 -1.5960 C.3 1 UNK 0.0548 10 C5 13.2850 -0.5190 -2.3110 C.3 1 UNK -0.0424 11 C6 5.2600 -0.5960 0.4450 C.ar 1 UNK -0.0616 12 C7 6.1120 -1.3430 1.2590 C.ar 1 UNK -0.0598 13 C8 7.4920 -1.2810 1.0680 C.ar 1 UNK -0.0377 14 C9 8.0210 -0.4720 0.0620 C.ar 1 UNK 0.0524 15 C10 7.1700 0.2750 -0.7520 C.ar 1 UNK -0.0377 16 C11 5.7900 0.2120 -0.5610 C.ar 1 UNK -0.0598 17 H 10.1327 -1.7005 1.3441 H 1 UNK 0.1052 18 H1 14.2563 1.8216 -1.3008 H 1 UNK 0.0283 19 H2 13.8706 0.7327 0.0419 H 1 UNK 0.0283 20 H3 12.3694 3.2246 -0.6697 H 1 UNK 0.0230 21 H4 13.4724 3.0404 0.6729 H 1 UNK 0.0230 22 H5 11.9806 2.1314 0.6368 H 1 UNK 0.0230 23 H6 12.1383 1.2763 -2.3246 H 1 UNK 0.0544 24 H7 13.6837 -1.1996 -1.5880 H 1 UNK 0.0250 25 H8 14.0845 -0.1011 -2.8864 H 1 UNK 0.0250 26 H9 12.6135 -1.0412 -2.9601 H 1 UNK 0.0250 27 H10 4.2388 -0.6412 0.5870 H 1 UNK 0.0618 28 H11 5.7207 -1.9418 2.0029 H 1 UNK 0.0618 29 H12 8.1218 -1.8334 1.6707 H 1 UNK 0.0638 30 H13 7.5613 0.8742 -1.4955 H 1 UNK 0.0638 31 H14 5.1603 0.7637 -1.1645 H 1 UNK 0.0618 @BOND 1 10 9 1 2 1 2 2 3 9 6 1 4 9 7 1 5 2 6 am 6 2 3 am 7 6 5 1 8 15 16 ar 9 15 14 ar 10 7 8 1 11 16 11 ar 12 3 14 1 13 3 4 1 14 14 13 ar 15 5 4 1 16 11 12 ar 17 13 12 ar 18 4 17 1 19 7 18 1 20 7 19 1 21 8 20 1 22 8 21 1 23 8 22 1 24 9 23 1 25 10 24 1 26 10 25 1 27 10 26 1 28 11 27 1 29 12 28 1 30 13 29 1 31 15 30 1 32 16 31 1 @MOLECULE FDBF02650 37 39 0 0 0 SMALL GASTEIGER @ATOM 1 O -4.4630 -1.0300 1.7780 O.3 1 UNK -0.5068 2 C 5.2600 -0.5960 0.4450 C.ar 1 UNK 0.0298 3 C1 6.1120 -1.3430 1.2590 C.ar 1 UNK -0.0407 4 C2 7.4920 -1.2810 1.0680 C.ar 1 UNK -0.0600 5 C3 8.0210 -0.4720 0.0620 C.ar 1 UNK -0.0616 6 C4 7.1700 0.2750 -0.7520 C.ar 1 UNK -0.0600 7 C5 5.7900 0.2120 -0.5610 C.ar 1 UNK -0.0407 8 C6 -0.3440 -0.8490 1.2170 C.ar 1 UNK 0.0300 9 C7 -0.9650 0.0230 2.1120 C.ar 1 UNK -0.0372 10 C8 -2.3450 -0.0380 2.3000 C.ar 1 UNK -0.0184 11 C9 -3.1050 -0.9700 1.5930 C.ar 1 UNK 0.1170 12 C10 -2.4840 -1.8410 0.6990 C.ar 1 UNK -0.0184 13 C11 -1.1030 -1.7800 0.5100 C.ar 1 UNK -0.0372 14 N 1.0340 -0.7870 1.0280 N.pl3 1 UNK -0.3269 15 C12 1.8000 -1.9800 0.6670 C.3 1 UNK 0.0280 16 C13 3.2470 -1.8690 1.1540 C.3 1 UNK 0.0280 17 N1 3.8830 -0.6580 0.6350 N.pl3 1 UNK -0.3269 18 C14 3.0260 0.4860 0.3230 C.3 1 UNK 0.0280 19 C15 1.7600 0.4740 1.1840 C.3 1 UNK 0.0280 20 H -4.9733 -1.6561 1.3030 H 1 UNK 0.2921 21 H1 5.7207 -1.9418 2.0029 H 1 UNK 0.0636 22 H2 8.1218 -1.8334 1.6707 H 1 UNK 0.0618 23 H3 9.0422 -0.4264 -0.0798 H 1 UNK 0.0618 24 H4 7.5613 0.8742 -1.4955 H 1 UNK 0.0618 25 H5 5.1603 0.7637 -1.1645 H 1 UNK 0.0636 26 H6 -0.4029 0.7129 2.6346 H 1 UNK 0.0637 27 H7 -2.8044 0.6064 2.9623 H 1 UNK 0.0655 28 H8 -3.0461 -2.5312 0.1768 H 1 UNK 0.0655 29 H9 -0.6437 -2.4239 -0.1529 H 1 UNK 0.0637 30 H10 1.7962 -2.0898 -0.3973 H 1 UNK 0.0479 31 H11 1.3472 -2.8304 1.1325 H 1 UNK 0.0479 32 H12 3.2549 -1.8376 2.2235 H 1 UNK 0.0479 33 H13 3.7921 -2.7190 0.8001 H 1 UNK 0.0479 34 H14 2.7476 0.4434 -0.7093 H 1 UNK 0.0479 35 H15 3.5692 1.3848 0.5279 H 1 UNK 0.0479 36 H16 1.1258 1.2825 0.8857 H 1 UNK 0.0479 37 H17 2.0436 0.5804 2.2102 H 1 UNK 0.0479 @BOND 1 6 7 ar 2 6 5 ar 3 7 2 ar 4 5 4 ar 5 18 17 1 6 18 19 1 7 2 17 1 8 2 3 ar 9 13 12 ar 10 13 8 ar 11 17 16 1 12 15 14 1 13 15 16 1 14 12 11 ar 15 14 19 1 16 14 8 1 17 4 3 ar 18 8 9 ar 19 11 1 1 20 11 10 ar 21 9 10 ar 22 1 20 1 23 3 21 1 24 4 22 1 25 5 23 1 26 6 24 1 27 7 25 1 28 9 26 1 29 10 27 1 30 12 28 1 31 13 29 1 32 15 30 1 33 15 31 1 34 16 32 1 35 16 33 1 36 18 34 1 37 18 35 1 38 19 36 1 39 19 37 1 @MOLECULE FDBF02651 40 42 0 0 0 SMALL GASTEIGER @ATOM 1 O -4.4630 -1.0300 1.7780 O.3 1 UNK -0.4951 2 C -5.1170 0.1810 2.1260 C.3 1 UNK 0.0788 3 N 1.0340 -0.7870 1.0280 N.pl3 1 UNK -0.3269 4 C1 1.8000 -1.9800 0.6670 C.3 1 UNK 0.0280 5 C2 3.2470 -1.8690 1.1540 C.3 1 UNK 0.0280 6 N1 3.8830 -0.6580 0.6350 N.pl3 1 UNK -0.3269 7 C3 3.0260 0.4860 0.3230 C.3 1 UNK 0.0280 8 C4 1.7600 0.4740 1.1840 C.3 1 UNK 0.0280 9 C5 5.2600 -0.5960 0.4450 C.ar 1 UNK 0.0298 10 C6 6.1120 -1.3430 1.2590 C.ar 1 UNK -0.0407 11 C7 7.4920 -1.2810 1.0680 C.ar 1 UNK -0.0600 12 C8 8.0210 -0.4720 0.0620 C.ar 1 UNK -0.0616 13 C9 7.1700 0.2750 -0.7520 C.ar 1 UNK -0.0600 14 C10 5.7900 0.2120 -0.5610 C.ar 1 UNK -0.0407 15 C11 -0.3440 -0.8490 1.2170 C.ar 1 UNK 0.0300 16 C12 -0.9650 0.0230 2.1120 C.ar 1 UNK -0.0372 17 C13 -2.3450 -0.0380 2.3000 C.ar 1 UNK -0.0182 18 C14 -3.1050 -0.9700 1.5930 C.ar 1 UNK 0.1202 19 C15 -2.4840 -1.8410 0.6990 C.ar 1 UNK -0.0182 20 C16 -1.1030 -1.7800 0.5100 C.ar 1 UNK -0.0372 21 H -6.1653 0.0000 2.2407 H 1 UNK 0.0660 22 H1 -4.9625 0.9047 1.3531 H 1 UNK 0.0660 23 H2 -4.7162 0.5511 3.0465 H 1 UNK 0.0660 24 H3 1.7962 -2.0898 -0.3973 H 1 UNK 0.0479 25 H4 1.3472 -2.8304 1.1325 H 1 UNK 0.0479 26 H5 3.2549 -1.8376 2.2235 H 1 UNK 0.0479 27 H6 3.7921 -2.7190 0.8001 H 1 UNK 0.0479 28 H7 2.7476 0.4434 -0.7093 H 1 UNK 0.0479 29 H8 3.5692 1.3848 0.5279 H 1 UNK 0.0479 30 H9 1.1258 1.2825 0.8857 H 1 UNK 0.0479 31 H10 2.0436 0.5804 2.2102 H 1 UNK 0.0479 32 H11 5.7207 -1.9418 2.0029 H 1 UNK 0.0636 33 H12 8.1218 -1.8334 1.6707 H 1 UNK 0.0618 34 H13 9.0422 -0.4264 -0.0798 H 1 UNK 0.0618 35 H14 7.5613 0.8742 -1.4955 H 1 UNK 0.0618 36 H15 5.1603 0.7637 -1.1645 H 1 UNK 0.0636 37 H16 -0.4029 0.7129 2.6346 H 1 UNK 0.0637 38 H17 -2.8044 0.6064 2.9623 H 1 UNK 0.0655 39 H18 -3.0461 -2.5312 0.1768 H 1 UNK 0.0655 40 H19 -0.6437 -2.4239 -0.1529 H 1 UNK 0.0637 @BOND 1 13 14 ar 2 13 12 ar 3 14 9 ar 4 12 11 ar 5 7 6 1 6 7 8 1 7 9 6 1 8 9 10 ar 9 20 19 ar 10 20 15 ar 11 6 5 1 12 4 3 1 13 4 5 1 14 19 18 ar 15 3 8 1 16 3 15 1 17 11 10 ar 18 15 16 ar 19 18 1 1 20 18 17 ar 21 1 2 1 22 16 17 ar 23 2 21 1 24 2 22 1 25 2 23 1 26 4 24 1 27 4 25 1 28 5 26 1 29 5 27 1 30 7 28 1 31 7 29 1 32 8 30 1 33 8 31 1 34 10 32 1 35 11 33 1 36 12 34 1 37 13 35 1 38 14 36 1 39 16 37 1 40 17 38 1 41 19 39 1 42 20 40 1 @MOLECULE FDBF02652 25 25 0 0 0 SMALL GASTEIGER @ATOM 1 C -4.4090 -0.6320 -0.2980 C.3 1 UNK 0.0178 2 C1 -5.1300 -0.3610 1.0190 C.3 1 UNK -0.0469 3 C2 -4.7670 -2.0100 -0.8450 C.3 1 UNK -0.0469 4 O -2.8040 1.7140 -0.5460 O.2 1 UNK -0.2702 5 C3 -2.2520 0.6540 -0.2530 C.2 1 UNK 0.2443 6 N -2.9620 -0.5440 -0.1110 N.am 1 UNK -0.3090 7 C4 1.9250 0.4580 0.4710 C.ar 1 UNK -0.0617 8 C5 1.4110 1.4280 -0.3900 C.ar 1 UNK -0.0610 9 C6 0.0380 1.4920 -0.6280 C.ar 1 UNK -0.0496 10 C7 -0.8060 0.5860 -0.0030 C.ar 1 UNK 0.0367 11 C8 -0.3070 -0.3830 0.8560 C.ar 1 UNK -0.0496 12 C9 1.0660 -0.4480 1.0940 C.ar 1 UNK -0.0610 13 H -4.7238 0.1093 -1.0024 H 1 UNK 0.0493 14 H1 -4.8334 -1.0895 1.7444 H 1 UNK 0.0247 15 H2 -6.1873 -0.4203 0.8656 H 1 UNK 0.0247 16 H3 -4.8749 0.6169 1.3706 H 1 UNK 0.0247 17 H4 -4.4572 -2.7615 -0.1492 H 1 UNK 0.0247 18 H5 -4.2697 -2.1628 -1.7800 H 1 UNK 0.0247 19 H6 -5.8253 -2.0724 -0.9896 H 1 UNK 0.0247 20 H7 -2.4662 -1.3612 0.1246 H 1 UNK 0.1493 21 H8 2.9408 0.4106 0.6471 H 1 UNK 0.0618 22 H9 2.0464 2.0980 -0.8507 H 1 UNK 0.0618 23 H10 -0.3468 2.2078 -1.2641 H 1 UNK 0.0625 24 H11 -0.9466 -1.0502 1.3151 H 1 UNK 0.0625 25 H12 1.4462 -1.1658 1.7305 H 1 UNK 0.0618 @BOND 1 3 1 1 2 9 8 ar 3 9 10 ar 4 4 5 2 5 8 7 ar 6 1 6 1 7 1 2 1 8 5 6 am 9 5 10 1 10 10 11 ar 11 7 12 ar 12 11 12 ar 13 1 13 1 14 2 14 1 15 2 15 1 16 2 16 1 17 3 17 1 18 3 18 1 19 3 19 1 20 6 20 1 21 7 21 1 22 8 22 1 23 9 23 1 24 11 24 1 25 12 25 1 @MOLECULE FDBF02653 12 11 0 0 0 SMALL GASTEIGER @ATOM 1 N 5.4540 -0.4930 0.0500 N.3 1 UNK -0.2599 2 C 6.1090 -1.3650 -0.9160 C.3 1 UNK -0.0009 3 N1 4.0430 -0.4850 -0.2270 N.3 1 UNK -0.2599 4 C1 3.3930 0.3890 0.7250 C.3 1 UNK -0.0009 5 H 5.8263 0.4530 -0.0324 H 1 UNK 0.1402 6 H1 5.7156 -2.3560 -0.8261 H 1 UNK 0.0402 7 H2 7.1619 -1.3806 -0.7259 H 1 UNK 0.0402 8 H3 5.9306 -0.9988 -1.9054 H 1 UNK 0.0402 9 H4 3.6695 -1.4299 -0.1373 H 1 UNK 0.1402 10 H5 3.7876 1.3788 0.6277 H 1 UNK 0.0402 11 H6 3.5704 0.0303 1.7174 H 1 UNK 0.0402 12 H7 2.3403 0.4043 0.5341 H 1 UNK 0.0402 @BOND 1 2 1 1 2 3 1 1 3 3 4 1 4 1 5 1 5 2 6 1 6 2 7 1 7 2 8 1 8 3 9 1 9 4 10 1 10 4 11 1 11 4 12 1 @MOLECULE FDBF02654 28 28 0 0 0 SMALL GASTEIGER @ATOM 1 C -4.4090 -0.6320 -0.2980 C.3 1 UNK 0.0178 2 C1 -5.1300 -0.3610 1.0190 C.3 1 UNK -0.0469 3 C2 -4.7670 -2.0100 -0.8450 C.3 1 UNK -0.0469 4 O -2.8040 1.7140 -0.5460 O.2 1 UNK -0.2702 5 C3 -2.2520 0.6540 -0.2530 C.2 1 UNK 0.2443 6 N -2.9620 -0.5440 -0.1110 N.am 1 UNK -0.3090 7 C4 1.9250 0.4580 0.4710 C.ar 1 UNK -0.0504 8 C5 1.4110 1.4280 -0.3900 C.ar 1 UNK -0.0581 9 C6 0.0380 1.4920 -0.6280 C.ar 1 UNK -0.0494 10 C7 -0.8060 0.5860 -0.0030 C.ar 1 UNK 0.0367 11 C8 -0.3070 -0.3830 0.8560 C.ar 1 UNK -0.0494 12 C9 1.0660 -0.4480 1.0940 C.ar 1 UNK -0.0581 13 C10 3.3930 0.3890 0.7250 C.3 1 UNK -0.0397 14 H -4.7238 0.1093 -1.0024 H 1 UNK 0.0493 15 H1 -4.8334 -1.0895 1.7444 H 1 UNK 0.0247 16 H2 -6.1873 -0.4203 0.8656 H 1 UNK 0.0247 17 H3 -4.8749 0.6169 1.3706 H 1 UNK 0.0247 18 H4 -4.4572 -2.7615 -0.1492 H 1 UNK 0.0247 19 H5 -4.2697 -2.1628 -1.7800 H 1 UNK 0.0247 20 H6 -5.8253 -2.0724 -0.9896 H 1 UNK 0.0247 21 H7 -2.4662 -1.3612 0.1246 H 1 UNK 0.1493 22 H8 2.0464 2.0980 -0.8507 H 1 UNK 0.0620 23 H9 -0.3468 2.2078 -1.2641 H 1 UNK 0.0625 24 H10 -0.9466 -1.0502 1.3151 H 1 UNK 0.0625 25 H11 1.4462 -1.1658 1.7305 H 1 UNK 0.0620 26 H12 3.8880 1.1558 0.1665 H 1 UNK 0.0278 27 H13 3.7628 -0.5682 0.4219 H 1 UNK 0.0278 28 H14 3.5814 0.5300 1.7688 H 1 UNK 0.0278 @BOND 1 3 1 1 2 9 8 ar 3 9 10 ar 4 4 5 2 5 8 7 ar 6 1 6 1 7 1 2 1 8 5 6 am 9 5 10 1 10 10 11 ar 11 7 13 1 12 7 12 ar 13 11 12 ar 14 1 14 1 15 2 15 1 16 2 16 1 17 2 17 1 18 3 18 1 19 3 19 1 20 3 20 1 21 6 21 1 22 8 22 1 23 9 23 1 24 11 24 1 25 12 25 1 26 13 26 1 27 13 27 1 28 13 28 1 @MOLECULE FDBF02655 22 22 0 0 0 SMALL GASTEIGER @ATOM 1 N 5.4540 -0.4930 0.0500 N.3 1 UNK -0.2594 2 C 6.1090 -1.3650 -0.9160 C.3 1 UNK -0.0009 3 N1 4.0430 -0.4850 -0.2270 N.3 1 UNK -0.2525 4 C1 1.9250 0.4580 0.4710 C.ar 1 UNK -0.0322 5 C2 1.4110 1.4280 -0.3900 C.ar 1 UNK -0.0573 6 C3 0.0380 1.4920 -0.6280 C.ar 1 UNK -0.0615 7 C4 -0.8060 0.5860 -0.0030 C.ar 1 UNK -0.0617 8 C5 -0.3070 -0.3830 0.8560 C.ar 1 UNK -0.0615 9 C6 1.0660 -0.4480 1.0940 C.ar 1 UNK -0.0573 10 C7 3.3930 0.3890 0.7250 C.3 1 UNK 0.0357 11 H 5.8263 0.4530 -0.0324 H 1 UNK 0.1402 12 H1 5.7156 -2.3560 -0.8261 H 1 UNK 0.0402 13 H2 7.1619 -1.3806 -0.7259 H 1 UNK 0.0402 14 H3 5.9306 -0.9988 -1.9054 H 1 UNK 0.0402 15 H4 3.6695 -1.4299 -0.1373 H 1 UNK 0.1409 16 H5 2.0464 2.0980 -0.8507 H 1 UNK 0.0621 17 H6 -0.3468 2.2078 -1.2641 H 1 UNK 0.0618 18 H7 -1.8217 0.6333 -0.1797 H 1 UNK 0.0618 19 H8 -0.9466 -1.0502 1.3151 H 1 UNK 0.0618 20 H9 1.4462 -1.1658 1.7305 H 1 UNK 0.0621 21 H10 3.8095 1.3709 0.6397 H 1 UNK 0.0487 22 H11 3.5509 -0.0008 1.7089 H 1 UNK 0.0487 @BOND 1 2 1 1 2 6 5 ar 3 6 7 ar 4 5 4 ar 5 3 1 1 6 3 10 1 7 7 8 ar 8 4 10 1 9 4 9 ar 10 8 9 ar 11 1 11 1 12 2 12 1 13 2 13 1 14 2 14 1 15 3 15 1 16 5 16 1 17 6 17 1 18 7 18 1 19 8 19 1 20 9 20 1 21 10 21 1 22 10 22 1 @MOLECULE FDBF02657 27 27 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.5220 1.2000 0.1900 C.3 1 UNK -0.0431 2 N -0.8290 0.6390 0.2010 N.4 1 UNK 0.2331 3 C1 -1.0120 -0.2960 1.3170 C.3 1 UNK -0.0322 4 C2 -1.4450 -1.6770 0.8140 C.3 1 UNK -0.0125 5 C3 -2.8260 -1.7690 0.1540 C.3 1 UNK -0.0482 6 C4 -2.9620 -0.9860 -1.1530 C.3 1 UNK -0.0527 7 C5 -3.6820 0.3610 -1.0300 C.3 1 UNK -0.0482 8 C6 -3.2910 1.2620 0.1420 C.3 1 UNK -0.0125 9 C7 -1.8260 1.7140 0.1690 C.3 1 UNK -0.0322 10 H 0.6210 1.8755 -0.6339 H 1 UNK 0.0777 11 H1 1.2358 0.4091 0.0905 H 1 UNK 0.0777 12 H2 0.6974 1.7257 1.1053 H 1 UNK 0.0777 13 H3 -0.9665 0.0849 -0.6443 H 1 UNK 0.2030 14 H4 -1.7636 0.0878 1.9748 H 1 UNK 0.0814 15 H5 -0.0792 -0.3985 1.8310 H 1 UNK 0.0814 16 H6 -0.7208 -2.0023 0.0967 H 1 UNK 0.0317 17 H7 -1.5118 -2.2868 1.6907 H 1 UNK 0.0317 18 H8 -3.0294 -2.7992 -0.0517 H 1 UNK 0.0267 19 H9 -3.5199 -1.3327 0.8418 H 1 UNK 0.0267 20 H10 -1.9790 -0.8032 -1.5340 H 1 UNK 0.0265 21 H11 -3.5640 -1.5884 -1.8008 H 1 UNK 0.0265 22 H12 -4.7292 0.1588 -0.9443 H 1 UNK 0.0267 23 H13 -3.3934 0.9070 -1.9038 H 1 UNK 0.0267 24 H14 -3.4876 0.7278 1.0480 H 1 UNK 0.0317 25 H15 -3.8711 2.1544 0.0319 H 1 UNK 0.0317 26 H16 -1.6848 2.3193 1.0400 H 1 UNK 0.0814 27 H17 -1.6644 2.2342 -0.7520 H 1 UNK 0.0814 @BOND 1 6 7 1 2 6 5 1 3 7 8 1 4 8 9 1 5 5 4 1 6 9 2 1 7 1 2 1 8 2 3 1 9 4 3 1 10 1 10 1 11 1 11 1 12 1 12 1 13 2 13 1 14 3 14 1 15 3 15 1 16 4 16 1 17 4 17 1 18 5 18 1 19 5 19 1 20 6 20 1 21 6 21 1 22 7 22 1 23 7 23 1 24 8 24 1 25 8 25 1 26 9 26 1 27 9 27 1 @MOLECULE FDBF02658 24 24 0 0 0 SMALL GASTEIGER @ATOM 1 N -0.8290 0.6390 0.2010 N.4 1 UNK 0.2270 2 C -1.0120 -0.2960 1.3170 C.3 1 UNK -0.0337 3 C1 -1.4450 -1.6770 0.8140 C.3 1 UNK -0.0126 4 C2 -2.8260 -1.7690 0.1540 C.3 1 UNK -0.0482 5 C3 -2.9620 -0.9860 -1.1530 C.3 1 UNK -0.0527 6 C4 -3.6820 0.3610 -1.0300 C.3 1 UNK -0.0482 7 C5 -3.2910 1.2620 0.1420 C.3 1 UNK -0.0126 8 C6 -1.8260 1.7140 0.1690 C.3 1 UNK -0.0337 9 H -0.8906 0.1155 -0.6722 H 1 UNK 0.2013 10 H1 0.0828 1.0791 0.3247 H 1 UNK 0.2013 11 H2 -1.7636 0.0878 1.9748 H 1 UNK 0.0814 12 H3 -0.0792 -0.3985 1.8310 H 1 UNK 0.0814 13 H4 -1.4412 -2.3427 1.6517 H 1 UNK 0.0317 14 H5 -0.7476 -1.9257 0.0415 H 1 UNK 0.0317 15 H6 -3.5515 -1.3933 0.8449 H 1 UNK 0.0267 16 H7 -2.9752 -2.7993 -0.0934 H 1 UNK 0.0267 17 H8 -3.5068 -1.5912 -1.8472 H 1 UNK 0.0265 18 H9 -1.9655 -0.7639 -1.4732 H 1 UNK 0.0265 19 H10 -4.7292 0.1588 -0.9443 H 1 UNK 0.0267 20 H11 -3.3934 0.9070 -1.9038 H 1 UNK 0.0267 21 H12 -3.4876 0.7278 1.0480 H 1 UNK 0.0317 22 H13 -3.8711 2.1544 0.0319 H 1 UNK 0.0317 23 H14 -1.6473 2.3021 -0.7069 H 1 UNK 0.0814 24 H15 -1.7038 2.2523 1.0856 H 1 UNK 0.0814 @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 6 7 1 8 7 8 1 9 1 9 1 10 1 10 1 11 2 11 1 12 2 12 1 13 3 13 1 14 3 14 1 15 4 15 1 16 4 16 1 17 5 17 1 18 5 18 1 19 6 19 1 20 6 20 1 21 7 21 1 22 7 22 1 23 8 23 1 24 8 24 1 @MOLECULE FDBF02659 19 19 0 0 0 SMALL GASTEIGER @ATOM 1 Cl 6.7440 0.4910 0.9850 Cl 1 UNK -0.0835 2 C 5.1210 0.2300 0.4790 C.ar 1 UNK 0.0410 3 C1 4.6430 -1.0700 0.3100 C.ar 1 UNK -0.0427 4 C2 3.3270 -1.2810 -0.1010 C.ar 1 UNK -0.0483 5 C3 2.5180 -0.1880 -0.3330 C.ar 1 UNK 0.0368 6 C4 2.9660 1.1070 -0.1730 C.ar 1 UNK -0.0483 7 C5 4.2820 1.3180 0.2370 C.ar 1 UNK -0.0427 8 O 0.8310 -1.4490 -1.3650 O.2 1 UNK -0.2702 9 C6 1.1150 -0.4130 -0.7700 C.2 1 UNK 0.2438 10 N 0.2250 0.5860 -0.4370 N.am 1 UNK -0.3144 11 C7 -1.1910 0.5000 -0.7730 C.3 1 UNK 0.0004 12 H 5.2631 -1.8752 0.4891 H 1 UNK 0.0632 13 H1 2.9646 -2.2387 -0.2294 H 1 UNK 0.0625 14 H2 2.3380 1.9058 -0.3536 H 1 UNK 0.0625 15 H3 4.6355 2.2795 0.3615 H 1 UNK 0.0632 16 H4 0.5553 1.3804 0.0416 H 1 UNK 0.1487 17 H5 -1.3804 -0.4191 -1.2870 H 1 UNK 0.0426 18 H6 -1.4587 1.3226 -1.4028 H 1 UNK 0.0426 19 H7 -1.7731 0.5335 0.1242 H 1 UNK 0.0426 @BOND 1 8 9 2 2 11 10 1 3 9 10 am 4 9 5 1 5 5 6 ar 6 5 4 ar 7 6 7 ar 8 4 3 ar 9 7 2 ar 10 3 2 ar 11 2 1 1 12 3 12 1 13 4 13 1 14 6 14 1 15 7 15 1 16 10 16 1 17 11 17 1 18 11 18 1 19 11 19 1 @MOLECULE FDBF02660 26 26 0 0 0 SMALL GASTEIGER @ATOM 1 O -6.1250 0.3430 0.5230 O.3 1 UNK -0.3693 2 C -5.4150 1.0470 -0.4970 C.3 1 UNK 0.0878 3 C1 -3.9300 1.1260 -0.1530 C.3 1 UNK -0.0078 4 N -3.3840 -0.2280 0.0110 N.4 1 UNK 0.2396 5 C2 -4.1410 -0.9550 1.0390 C.3 1 UNK -0.0078 6 C3 -5.6210 -0.9860 0.6660 C.3 1 UNK 0.0878 7 O1 0.8310 -1.4490 -1.3650 O.2 1 UNK -0.2795 8 C4 1.1150 -0.4130 -0.7700 C.2 1 UNK 0.2001 9 N1 0.2250 0.5860 -0.4370 N.am 1 UNK -0.3128 10 C5 -1.9640 -0.1760 0.3520 C.3 1 UNK -0.0158 11 C6 -1.1910 0.5000 -0.7730 C.3 1 UNK 0.0514 12 H -5.5345 0.5338 -1.4282 H 1 UNK 0.0613 13 H1 -5.8076 2.0396 -0.5716 H 1 UNK 0.0613 14 H2 -3.8052 1.6721 0.7587 H 1 UNK 0.0837 15 H3 -3.4100 1.6229 -0.9452 H 1 UNK 0.0837 16 H4 -3.4754 -0.7263 -0.8743 H 1 UNK 0.2036 17 H5 -4.0225 -0.4631 1.9818 H 1 UNK 0.0837 18 H6 -3.7725 -1.9573 1.1065 H 1 UNK 0.0837 19 H7 -5.7408 -1.5102 -0.2591 H 1 UNK 0.0613 20 H8 -6.1649 -1.4825 1.4423 H 1 UNK 0.0613 21 H9 2.1011 -0.2791 -0.4967 H 1 UNK 0.1251 22 H10 0.5553 1.3804 0.0416 H 1 UNK 0.1486 23 H11 -1.8355 0.3808 1.2566 H 1 UNK 0.0830 24 H12 -1.5952 -1.1712 0.4876 H 1 UNK 0.0830 25 H13 -1.3061 -0.0695 -1.6715 H 1 UNK 0.0515 26 H14 -1.5751 1.4889 -0.9124 H 1 UNK 0.0515 @BOND 1 7 8 2 2 11 9 1 3 11 10 1 4 8 9 am 5 2 3 1 6 2 1 1 7 3 4 1 8 4 10 1 9 4 5 1 10 1 6 1 11 6 5 1 12 2 12 1 13 2 13 1 14 3 14 1 15 3 15 1 16 4 16 1 17 5 17 1 18 5 18 1 19 6 19 1 20 6 20 1 21 8 21 1 22 9 22 1 23 10 23 1 24 10 24 1 25 11 25 1 26 11 26 1 @MOLECULE FDBF02661 22 22 0 0 0 SMALL GASTEIGER @ATOM 1 Cl 6.7440 0.4910 0.9850 Cl 1 UNK -0.0835 2 C 5.1210 0.2300 0.4790 C.ar 1 UNK 0.0410 3 C1 4.6430 -1.0700 0.3100 C.ar 1 UNK -0.0427 4 C2 3.3270 -1.2810 -0.1010 C.ar 1 UNK -0.0483 5 C3 2.5180 -0.1880 -0.3330 C.ar 1 UNK 0.0368 6 C4 2.9660 1.1070 -0.1730 C.ar 1 UNK -0.0483 7 C5 4.2820 1.3180 0.2370 C.ar 1 UNK -0.0427 8 O 0.8310 -1.4490 -1.3650 O.2 1 UNK -0.2702 9 C6 1.1150 -0.4130 -0.7700 C.2 1 UNK 0.2441 10 N 0.2250 0.5860 -0.4370 N.am 1 UNK -0.3116 11 C7 -1.9640 -0.1760 0.3520 C.3 1 UNK -0.0495 12 C8 -1.1910 0.5000 -0.7730 C.3 1 UNK 0.0091 13 H 5.2631 -1.8752 0.4891 H 1 UNK 0.0632 14 H1 2.9646 -2.2387 -0.2294 H 1 UNK 0.0625 15 H2 2.3380 1.9058 -0.3536 H 1 UNK 0.0625 16 H3 4.6355 2.2795 0.3615 H 1 UNK 0.0632 17 H4 0.5553 1.3804 0.0416 H 1 UNK 0.1490 18 H5 -3.0000 -0.2311 0.0900 H 1 UNK 0.0245 19 H6 -1.8535 0.3919 1.2521 H 1 UNK 0.0245 20 H7 -1.5816 -1.1637 0.5042 H 1 UNK 0.0245 21 H8 -1.3061 -0.0695 -1.6715 H 1 UNK 0.0459 22 H9 -1.5751 1.4889 -0.9124 H 1 UNK 0.0459 @BOND 1 8 9 2 2 12 10 1 3 12 11 1 4 9 10 am 5 9 5 1 6 5 6 ar 7 5 4 ar 8 6 7 ar 9 4 3 ar 10 7 2 ar 11 3 2 ar 12 2 1 1 13 3 13 1 14 4 14 1 15 6 15 1 16 7 16 1 17 10 17 1 18 11 18 1 19 11 19 1 20 11 20 1 21 12 21 1 22 12 22 1 @MOLECULE FDBF02662 19 19 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.4200 0.2970 0.5080 C.3 1 UNK 0.0695 2 C1 -0.2780 -1.1180 -0.0180 C.ar 1 UNK -0.0193 3 C2 0.0470 -2.1510 0.8430 C.ar 1 UNK -0.0451 4 C3 0.1720 -3.4440 0.3370 C.ar 1 UNK -0.0585 5 C4 -0.0300 -3.6840 -1.0230 C.ar 1 UNK -0.0615 6 C5 -0.3570 -2.6310 -1.8760 C.ar 1 UNK -0.0614 7 C6 -0.4820 -1.3370 -1.3700 C.ar 1 UNK -0.0561 8 C7 0.2690 -1.9180 2.3010 C.3 1 UNK -0.0394 9 O 0.5760 1.1600 -0.0240 O.3 1 UNK -0.3904 10 H -1.3845 0.6723 0.2365 H 1 UNK 0.0607 11 H1 -0.3034 0.2700 1.5713 H 1 UNK 0.0607 12 H2 0.4139 -4.2238 0.9681 H 1 UNK 0.0620 13 H3 0.0627 -4.6413 -1.3972 H 1 UNK 0.0618 14 H4 -0.5066 -2.8087 -2.8815 H 1 UNK 0.0618 15 H5 -0.7235 -0.5526 -1.9956 H 1 UNK 0.0621 16 H6 0.1352 -0.8794 2.5206 H 1 UNK 0.0278 17 H7 1.2641 -2.2124 2.5618 H 1 UNK 0.0278 18 H8 -0.4332 -2.4953 2.8654 H 1 UNK 0.0278 19 H9 0.4880 1.1990 -0.9892 H 1 UNK 0.2098 @BOND 1 6 7 ar 2 6 5 ar 3 7 2 ar 4 5 4 ar 5 9 1 1 6 2 1 1 7 2 3 ar 8 4 3 ar 9 3 8 1 10 1 10 1 11 1 11 1 12 4 12 1 13 5 13 1 14 6 14 1 15 7 15 1 16 8 16 1 17 8 17 1 18 8 18 1 19 9 19 1 @MOLECULE FDBF02663 22 22 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.8830 0.6400 0.1860 C.3 1 UNK 0.0369 2 C1 -0.4200 0.2970 0.5080 C.3 1 UNK 0.0726 3 C2 -0.2780 -1.1180 -0.0180 C.ar 1 UNK -0.0190 4 C3 0.0470 -2.1510 0.8430 C.ar 1 UNK -0.0451 5 C4 0.1720 -3.4440 0.3370 C.ar 1 UNK -0.0585 6 C5 -0.0300 -3.6840 -1.0230 C.ar 1 UNK -0.0615 7 C6 -0.3570 -2.6310 -1.8760 C.ar 1 UNK -0.0614 8 C7 -0.4820 -1.3370 -1.3700 C.ar 1 UNK -0.0561 9 C8 0.2690 -1.9180 2.3010 C.3 1 UNK -0.0394 10 O 0.5760 1.1600 -0.0240 O.3 1 UNK -0.3784 11 H 2.6052 1.3135 -0.2260 H 1 UNK 0.0524 12 H1 1.9692 -0.3126 -0.2937 H 1 UNK 0.0524 13 H2 2.0579 0.5279 1.2356 H 1 UNK 0.0524 14 H3 -1.3845 0.6723 0.2365 H 1 UNK 0.0610 15 H4 -0.3034 0.2700 1.5713 H 1 UNK 0.0610 16 H5 0.4139 -4.2238 0.9681 H 1 UNK 0.0620 17 H6 0.0627 -4.6413 -1.3972 H 1 UNK 0.0618 18 H7 -0.5066 -2.8087 -2.8815 H 1 UNK 0.0618 19 H8 -0.7235 -0.5526 -1.9956 H 1 UNK 0.0621 20 H9 0.1352 -0.8794 2.5206 H 1 UNK 0.0278 21 H10 1.2641 -2.2124 2.5618 H 1 UNK 0.0278 22 H11 -0.4332 -2.4953 2.8654 H 1 UNK 0.0278 @BOND 1 7 8 ar 2 7 6 ar 3 8 3 ar 4 6 5 ar 5 10 1 1 6 10 2 1 7 3 2 1 8 3 4 ar 9 5 4 ar 10 4 9 1 11 1 11 1 12 1 12 1 13 1 13 1 14 2 14 1 15 2 15 1 16 5 16 1 17 6 17 1 18 7 18 1 19 8 19 1 20 9 20 1 21 9 21 1 22 9 22 1 @MOLECULE FDBF02664 25 25 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.8940 1.6090 -0.4050 C.3 1 UNK -0.0416 2 C1 1.8830 0.6400 0.1860 C.3 1 UNK 0.0453 3 C2 -0.4200 0.2970 0.5080 C.3 1 UNK 0.0729 4 C3 -0.2780 -1.1180 -0.0180 C.ar 1 UNK -0.0190 5 C4 0.0470 -2.1510 0.8430 C.ar 1 UNK -0.0451 6 C5 0.1720 -3.4440 0.3370 C.ar 1 UNK -0.0585 7 C6 -0.0300 -3.6840 -1.0230 C.ar 1 UNK -0.0615 8 C7 -0.3570 -2.6310 -1.8760 C.ar 1 UNK -0.0614 9 C8 -0.4820 -1.3370 -1.3700 C.ar 1 UNK -0.0561 10 C9 0.2690 -1.9180 2.3010 C.3 1 UNK -0.0394 11 O 0.5760 1.1600 -0.0240 O.3 1 UNK -0.3754 12 H 3.8828 1.2292 -0.2536 H 1 UNK 0.0252 13 H1 2.7998 2.5601 0.0760 H 1 UNK 0.0252 14 H2 2.7112 1.7198 -1.4534 H 1 UNK 0.0252 15 H3 2.0618 0.5285 1.2350 H 1 UNK 0.0557 16 H4 1.9752 -0.3158 -0.2860 H 1 UNK 0.0557 17 H5 -1.3845 0.6723 0.2365 H 1 UNK 0.0610 18 H6 -0.3034 0.2700 1.5713 H 1 UNK 0.0610 19 H7 0.4139 -4.2238 0.9681 H 1 UNK 0.0620 20 H8 0.0627 -4.6413 -1.3972 H 1 UNK 0.0618 21 H9 -0.5066 -2.8087 -2.8815 H 1 UNK 0.0618 22 H10 -0.7235 -0.5526 -1.9956 H 1 UNK 0.0621 23 H11 0.1352 -0.8794 2.5206 H 1 UNK 0.0278 24 H12 1.2641 -2.2124 2.5618 H 1 UNK 0.0278 25 H13 -0.4332 -2.4953 2.8654 H 1 UNK 0.0278 @BOND 1 8 9 ar 2 8 7 ar 3 9 4 ar 4 7 6 ar 5 1 2 1 6 11 2 1 7 11 3 1 8 4 3 1 9 4 5 ar 10 6 5 ar 11 5 10 1 12 1 12 1 13 1 13 1 14 1 14 1 15 2 15 1 16 2 16 1 17 3 17 1 18 3 18 1 19 6 19 1 20 7 20 1 21 8 21 1 22 9 22 1 23 10 23 1 24 10 24 1 25 10 25 1 @MOLECULE FDBF02665 19 19 0 0 0 SMALL GASTEIGER @ATOM 1 S -1.3250 1.7260 0.0780 S.O2 1 UNK -0.0144 2 O -1.7200 2.7220 -0.9000 O.2 1 UNK -0.1728 3 O1 -0.4270 2.0750 1.1630 O.2 1 UNK -0.1728 4 C -0.7020 0.2900 -0.8070 C.3 1 UNK 0.1326 5 N -1.5210 -0.9380 -0.7510 N.am 1 UNK -0.2851 6 C1 -2.3440 -1.3040 0.3150 C.2 1 UNK 0.2181 7 O2 -2.8940 -2.4030 0.4220 O.2 1 UNK -0.2755 8 C2 -2.5420 -0.2710 1.4030 C.3 1 UNK 0.0436 9 C3 -2.8080 1.0980 0.8190 C.3 1 UNK 0.0757 10 C4 -1.3420 -1.8770 -1.8560 C.3 1 UNK 0.0047 11 H 0.2608 0.0548 -0.4039 H 1 UNK 0.0707 12 H1 -0.7008 0.5771 -1.8378 H 1 UNK 0.0707 13 H2 -1.6596 -0.2270 2.0066 H 1 UNK 0.0374 14 H3 -3.3888 -0.5577 1.9908 H 1 UNK 0.0374 15 H4 -3.5744 1.0255 0.0759 H 1 UNK 0.0505 16 H5 -3.1252 1.7609 1.5967 H 1 UNK 0.0505 17 H6 -0.6875 -1.4483 -2.5859 H 1 UNK 0.0429 18 H7 -2.2907 -2.0839 -2.3055 H 1 UNK 0.0429 19 H8 -0.9167 -2.7864 -1.4859 H 1 UNK 0.0429 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 9 1 5 4 5 1 6 5 6 am 7 5 10 1 8 6 7 2 9 6 8 1 10 8 9 1 11 4 11 1 12 4 12 1 13 8 13 1 14 8 14 1 15 9 15 1 16 9 16 1 17 10 17 1 18 10 18 1 19 10 19 1 @MOLECULE FDBF02666 18 18 0 0 0 SMALL GASTEIGER @ATOM 1 C -6.5180 -0.2960 -0.5740 C.ar 1 UNK -0.0250 2 C1 -6.7740 0.4720 0.5620 C.ar 1 UNK -0.0546 3 C2 -8.0240 0.4120 1.1780 C.ar 1 UNK -0.0612 4 C3 -9.0190 -0.4150 0.6570 C.ar 1 UNK -0.0617 5 C4 -8.7640 -1.1830 -0.4790 C.ar 1 UNK -0.0612 6 C5 -7.5130 -1.1230 -1.0950 C.ar 1 UNK -0.0546 7 O -1.8330 0.6900 -0.5640 O.co2 1 UNK -0.5452 8 C6 -2.8040 0.2070 -1.3870 C.2 1 UNK 0.0646 9 O1 -2.6670 -0.1590 -2.5440 O.co2 1 UNK -0.5452 10 C7 -4.0770 0.2020 -0.6300 C.2 1 UNK -0.0388 11 C8 -5.1970 -0.2330 -1.2240 C.2 1 UNK -0.0529 12 H -6.0382 1.0848 0.9468 H 1 UNK 0.0623 13 H1 -8.2126 0.9794 2.0191 H 1 UNK 0.0618 14 H2 -9.9442 -0.4587 1.1122 H 1 UNK 0.0618 15 H3 -9.5001 -1.7954 -0.8639 H 1 UNK 0.0618 16 H4 -7.3242 -1.6906 -1.9360 H 1 UNK 0.0623 17 H5 -4.1015 0.5311 0.3478 H 1 UNK 0.0635 18 H6 -5.1295 -0.5457 -2.2052 H 1 UNK 0.0624 @BOND 1 9 8 ar 2 8 10 1 3 8 7 ar 4 11 10 2 5 11 1 1 6 6 1 ar 7 6 5 ar 8 1 2 ar 9 5 4 ar 10 2 3 ar 11 4 3 ar 12 2 12 1 13 3 13 1 14 4 14 1 15 5 15 1 16 6 16 1 17 10 17 1 18 11 18 1 @MOLECULE FDBF02667 22 22 0 0 0 SMALL GASTEIGER @ATOM 1 O -9.7260 -1.9950 -0.9980 O.3 1 UNK -0.4951 2 C -9.7770 -3.3340 -0.5090 C.3 1 UNK 0.0788 3 C1 -6.5180 -0.2960 -0.5740 C.ar 1 UNK -0.0215 4 C2 -6.7740 0.4720 0.5620 C.ar 1 UNK -0.0544 5 C3 -8.0240 0.4120 1.1780 C.ar 1 UNK -0.0577 6 C4 -9.0190 -0.4150 0.6570 C.ar 1 UNK -0.0199 7 C5 -8.7640 -1.1830 -0.4790 C.ar 1 UNK 0.1207 8 C6 -7.5130 -1.1230 -1.0950 C.ar 1 UNK -0.0128 9 O1 -1.8330 0.6900 -0.5640 O.co2 1 UNK -0.5452 10 C7 -2.8040 0.2070 -1.3870 C.2 1 UNK 0.0646 11 O2 -2.6670 -0.1590 -2.5440 O.co2 1 UNK -0.5452 12 C8 -4.0770 0.2020 -0.6300 C.2 1 UNK -0.0388 13 C9 -5.1970 -0.2330 -1.2240 C.2 1 UNK -0.0528 14 H -10.5714 -3.8611 -0.9948 H 1 UNK 0.0660 15 H1 -9.9503 -3.3218 0.5468 H 1 UNK 0.0660 16 H2 -8.8475 -3.8236 -0.7122 H 1 UNK 0.0660 17 H3 -6.0382 1.0848 0.9468 H 1 UNK 0.0623 18 H4 -8.2126 0.9794 2.0191 H 1 UNK 0.0619 19 H5 -9.9442 -0.4587 1.1122 H 1 UNK 0.0654 20 H6 -7.3242 -1.6906 -1.9360 H 1 UNK 0.0660 21 H7 -4.1015 0.5311 0.3478 H 1 UNK 0.0635 22 H8 -5.1295 -0.5457 -2.2052 H 1 UNK 0.0624 @BOND 1 11 10 ar 2 10 12 1 3 10 9 ar 4 13 12 2 5 13 3 1 6 8 3 ar 7 8 7 ar 8 1 2 1 9 1 7 1 10 3 4 ar 11 7 6 ar 12 4 5 ar 13 6 5 ar 14 2 14 1 15 2 15 1 16 2 16 1 17 4 17 1 18 5 18 1 19 6 19 1 20 8 20 1 21 12 21 1 22 13 22 1 @MOLECULE FDBF02668 22 22 0 0 0 SMALL GASTEIGER @ATOM 1 O -10.2410 -0.4740 1.2590 O.3 1 UNK -0.4951 2 C -11.2290 0.4500 0.8090 C.3 1 UNK 0.0788 3 C1 -6.5180 -0.2960 -0.5740 C.ar 1 UNK -0.0248 4 C2 -6.7740 0.4720 0.5620 C.ar 1 UNK -0.0511 5 C3 -8.0240 0.4120 1.1780 C.ar 1 UNK -0.0194 6 C4 -9.0190 -0.4150 0.6570 C.ar 1 UNK 0.1201 7 C5 -8.7640 -1.1830 -0.4790 C.ar 1 UNK -0.0194 8 C6 -7.5130 -1.1230 -1.0950 C.ar 1 UNK -0.0511 9 O1 -1.8330 0.6900 -0.5640 O.co2 1 UNK -0.5452 10 C7 -2.8040 0.2070 -1.3870 C.2 1 UNK 0.0646 11 O2 -2.6670 -0.1590 -2.5440 O.co2 1 UNK -0.5452 12 C8 -4.0770 0.2020 -0.6300 C.2 1 UNK -0.0388 13 C9 -5.1970 -0.2330 -1.2240 C.2 1 UNK -0.0529 14 H -12.1348 0.2993 1.3583 H 1 UNK 0.0660 15 H1 -11.4140 0.2948 -0.2334 H 1 UNK 0.0660 16 H2 -10.8797 1.4494 0.9643 H 1 UNK 0.0660 17 H3 -6.0382 1.0848 0.9468 H 1 UNK 0.0625 18 H4 -8.2126 0.9794 2.0191 H 1 UNK 0.0654 19 H5 -9.5001 -1.7954 -0.8639 H 1 UNK 0.0654 20 H6 -7.3242 -1.6906 -1.9360 H 1 UNK 0.0625 21 H7 -4.1015 0.5311 0.3478 H 1 UNK 0.0635 22 H8 -5.1295 -0.5457 -2.2052 H 1 UNK 0.0624 @BOND 1 11 10 ar 2 10 12 1 3 10 9 ar 4 13 12 2 5 13 3 1 6 8 3 ar 7 8 7 ar 8 3 4 ar 9 7 6 ar 10 4 5 ar 11 6 5 ar 12 6 1 1 13 2 1 1 14 2 14 1 15 2 15 1 16 2 16 1 17 4 17 1 18 5 18 1 19 7 19 1 20 8 20 1 21 12 21 1 22 13 22 1 @MOLECULE FDBF02669 18 18 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.0410 1.0690 0.6660 C.3 1 UNK -0.0049 2 P -0.1730 -0.3020 -0.6920 P.3 1 UNK 0.2576 3 O 0.0200 -1.8850 -1.0360 O.3 1 UNK -0.3212 4 C1 -0.2290 -2.8380 -0.0100 C.3 1 UNK 0.0566 5 C2 -1.6410 -2.6680 0.5370 C.3 1 UNK -0.0158 6 C3 -1.8690 -1.2790 1.1440 C.3 1 UNK 0.0085 7 N -1.6130 -0.2300 0.1490 N.3 1 UNK -0.2396 8 O1 -0.1480 0.5010 -1.9710 O.3 1 UNK -0.3372 9 H -1.8499 1.8250 -0.0667 H 1 UNK 0.0395 10 H1 -1.4980 1.2935 1.5602 H 1 UNK 0.0395 11 H2 -3.0884 1.0391 0.8828 H 1 UNK 0.0395 12 H3 0.4761 -2.6963 0.7823 H 1 UNK 0.0565 13 H4 -0.1292 -3.8225 -0.4172 H 1 UNK 0.0565 14 H5 -1.8073 -3.4055 1.2942 H 1 UNK 0.0300 15 H6 -2.3232 -2.7835 -0.2792 H 1 UNK 0.0300 16 H7 -2.8820 -1.2045 1.4803 H 1 UNK 0.0432 17 H8 -1.1950 -1.1470 1.9645 H 1 UNK 0.0432 18 H9 0.7189 0.4058 -2.3957 H 1 UNK 0.2182 @BOND 1 8 2 1 2 3 2 1 3 3 4 1 4 2 7 1 5 4 5 1 6 7 1 1 7 7 6 1 8 5 6 1 9 1 9 1 10 1 10 1 11 1 11 1 12 4 12 1 13 4 13 1 14 5 14 1 15 5 15 1 16 6 16 1 17 6 17 1 18 8 18 1 @MOLECULE FDBF02670 20 20 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.0410 1.0690 0.6660 C.3 1 UNK -0.0032 2 N 1.0490 0.0760 0.3700 N.3 1 UNK -0.2465 3 P -0.1730 -0.3020 -0.6920 P.3 1 UNK 0.3429 4 O 0.0200 -1.8850 -1.0360 O.3 1 UNK -0.3054 5 C1 -0.2290 -2.8380 -0.0100 C.3 1 UNK 0.0584 6 C2 -1.6410 -2.6680 0.5370 C.3 1 UNK -0.0156 7 C3 -1.8690 -1.2790 1.1440 C.3 1 UNK 0.0102 8 N1 -1.6130 -0.2300 0.1490 N.3 1 UNK -0.2221 9 O1 -0.1480 0.5010 -1.9710 O.2 1 UNK -0.2545 10 H -1.8499 1.8250 -0.0667 H 1 UNK 0.0396 11 H1 -1.4980 1.2935 1.5602 H 1 UNK 0.0396 12 H2 -3.0884 1.0391 0.8828 H 1 UNK 0.0396 13 H3 1.9450 0.0404 -0.1161 H 1 UNK 0.1288 14 H4 1.0519 -0.5953 1.1379 H 1 UNK 0.1288 15 H5 0.4761 -2.6963 0.7823 H 1 UNK 0.0565 16 H6 -0.1292 -3.8225 -0.4172 H 1 UNK 0.0565 17 H7 -1.8073 -3.4055 1.2942 H 1 UNK 0.0300 18 H8 -2.3232 -2.7835 -0.2792 H 1 UNK 0.0300 19 H9 -2.8820 -1.2045 1.4803 H 1 UNK 0.0432 20 H10 -1.1950 -1.1470 1.9645 H 1 UNK 0.0432 @BOND 1 9 3 2 2 4 3 1 3 4 5 1 4 3 8 1 5 3 2 1 6 5 6 1 7 8 1 1 8 8 7 1 9 6 7 1 10 1 10 1 11 1 11 1 12 1 12 1 13 2 13 1 14 2 14 1 15 5 15 1 16 5 16 1 17 6 17 1 18 6 18 1 19 7 19 1 20 7 20 1 @MOLECULE FDBF02671 20 20 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.4130 0.0810 -0.1330 C.3 1 UNK -0.0063 2 N 1.0490 0.0760 0.3700 N.3 1 UNK -0.2358 3 P -0.1730 -0.3020 -0.6920 P.3 1 UNK 0.3429 4 O 0.0200 -1.8850 -1.0360 O.3 1 UNK -0.3054 5 C1 -0.2290 -2.8380 -0.0100 C.3 1 UNK 0.0584 6 C2 -1.6410 -2.6680 0.5370 C.3 1 UNK -0.0159 7 C3 -1.8690 -1.2790 1.1440 C.3 1 UNK 0.0074 8 N1 -1.6130 -0.2300 0.1490 N.3 1 UNK -0.2326 9 O1 -0.1480 0.5010 -1.9710 O.2 1 UNK -0.2545 10 H 3.0842 0.3401 0.6589 H 1 UNK 0.0393 11 H1 2.4993 0.7979 -0.9226 H 1 UNK 0.0393 12 H2 2.6593 -0.8913 -0.5055 H 1 UNK 0.0393 13 H3 1.0091 -0.6011 1.1318 H 1 UNK 0.1323 14 H4 0.4761 -2.6963 0.7823 H 1 UNK 0.0565 15 H5 -0.1292 -3.8225 -0.4172 H 1 UNK 0.0565 16 H6 -1.8073 -3.4055 1.2942 H 1 UNK 0.0300 17 H7 -2.3232 -2.7835 -0.2792 H 1 UNK 0.0300 18 H8 -2.8820 -1.2045 1.4803 H 1 UNK 0.0430 19 H9 -1.1950 -1.1470 1.9645 H 1 UNK 0.0430 20 H10 -2.3687 -0.2665 -0.5351 H 1 UNK 0.1326 @BOND 1 9 3 2 2 4 3 1 3 4 5 1 4 3 8 1 5 3 2 1 6 1 2 1 7 5 6 1 8 8 7 1 9 6 7 1 10 1 10 1 11 1 11 1 12 1 12 1 13 2 13 1 14 5 14 1 15 5 15 1 16 6 16 1 17 6 17 1 18 7 18 1 19 7 19 1 20 8 20 1 @MOLECULE FDBF02672 21 21 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.0410 1.0690 0.6660 C.3 1 UNK 0.0201 2 P -0.1730 -0.3020 -0.6920 P.3 1 UNK 0.2578 3 O 0.0200 -1.8850 -1.0360 O.3 1 UNK -0.3212 4 C1 -0.2290 -2.8380 -0.0100 C.3 1 UNK 0.0566 5 C2 -1.6410 -2.6680 0.5370 C.3 1 UNK -0.0158 6 C3 -1.8690 -1.2790 1.1440 C.3 1 UNK 0.0088 7 N -1.6130 -0.2300 0.1490 N.3 1 UNK -0.2354 8 O1 -0.1480 0.5010 -1.9710 O.3 1 UNK -0.3372 9 Cl -2.2990 3.7380 0.2520 Cl 1 UNK -0.1241 10 C4 -1.7980 2.1500 -0.3770 C.3 1 UNK 0.0358 11 H -3.0843 1.0308 0.9003 H 1 UNK 0.0443 12 H1 -1.4793 1.2986 1.5473 H 1 UNK 0.0443 13 H2 0.4761 -2.6963 0.7823 H 1 UNK 0.0565 14 H3 -0.1292 -3.8225 -0.4172 H 1 UNK 0.0565 15 H4 -1.8073 -3.4055 1.2942 H 1 UNK 0.0300 16 H5 -2.3232 -2.7835 -0.2792 H 1 UNK 0.0300 17 H6 -2.8820 -1.2045 1.4803 H 1 UNK 0.0432 18 H7 -1.1950 -1.1470 1.9645 H 1 UNK 0.0432 19 H8 0.7189 0.4058 -2.3957 H 1 UNK 0.2182 20 H9 -0.7562 2.1789 -0.6195 H 1 UNK 0.0442 21 H10 -2.3715 1.9251 -1.2519 H 1 UNK 0.0442 @BOND 1 8 2 1 2 3 2 1 3 3 4 1 4 2 7 1 5 10 9 1 6 10 1 1 7 4 5 1 8 7 1 1 9 7 6 1 10 5 6 1 11 1 11 1 12 1 12 1 13 4 13 1 14 4 14 1 15 5 15 1 16 5 16 1 17 6 17 1 18 6 18 1 19 8 19 1 20 10 20 1 21 10 21 1 @MOLECULE FDBF02673 23 23 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.4130 0.0810 -0.1330 C.3 1 UNK -0.0063 2 C1 -2.0410 1.0690 0.6660 C.3 1 UNK -0.0032 3 N 1.0490 0.0760 0.3700 N.3 1 UNK -0.2356 4 P -0.1730 -0.3020 -0.6920 P.3 1 UNK 0.3452 5 O 0.0200 -1.8850 -1.0360 O.3 1 UNK -0.3053 6 C2 -0.2290 -2.8380 -0.0100 C.3 1 UNK 0.0584 7 C3 -1.6410 -2.6680 0.5370 C.3 1 UNK -0.0156 8 C4 -1.8690 -1.2790 1.1440 C.3 1 UNK 0.0102 9 N1 -1.6130 -0.2300 0.1490 N.3 1 UNK -0.2219 10 O1 -0.1480 0.5010 -1.9710 O.2 1 UNK -0.2543 11 H 3.0842 0.3401 0.6589 H 1 UNK 0.0393 12 H1 2.4993 0.7979 -0.9226 H 1 UNK 0.0393 13 H2 2.6593 -0.8913 -0.5055 H 1 UNK 0.0393 14 H3 -1.8499 1.8250 -0.0667 H 1 UNK 0.0396 15 H4 -1.4980 1.2935 1.5602 H 1 UNK 0.0396 16 H5 -3.0884 1.0391 0.8828 H 1 UNK 0.0396 17 H6 1.0091 -0.6011 1.1318 H 1 UNK 0.1323 18 H7 0.4761 -2.6963 0.7823 H 1 UNK 0.0565 19 H8 -0.1292 -3.8225 -0.4172 H 1 UNK 0.0565 20 H9 -1.8073 -3.4055 1.2942 H 1 UNK 0.0300 21 H10 -2.3232 -2.7835 -0.2792 H 1 UNK 0.0300 22 H11 -2.8820 -1.2045 1.4803 H 1 UNK 0.0432 23 H12 -1.1950 -1.1470 1.9645 H 1 UNK 0.0432 @BOND 1 10 4 2 2 5 4 1 3 5 6 1 4 4 9 1 5 4 3 1 6 1 3 1 7 6 7 1 8 9 2 1 9 9 8 1 10 7 8 1 11 1 11 1 12 1 12 1 13 1 13 1 14 2 14 1 15 2 15 1 16 2 16 1 17 3 17 1 18 6 18 1 19 6 19 1 20 7 20 1 21 7 21 1 22 8 22 1 23 8 23 1 @MOLECULE FDBF02674 23 23 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.0410 1.0690 0.6660 C.3 1 UNK 0.0218 2 N 1.0490 0.0760 0.3700 N.3 1 UNK -0.2465 3 P -0.1730 -0.3020 -0.6920 P.3 1 UNK 0.3431 4 O 0.0200 -1.8850 -1.0360 O.3 1 UNK -0.3054 5 C1 -0.2290 -2.8380 -0.0100 C.3 1 UNK 0.0584 6 C2 -1.6410 -2.6680 0.5370 C.3 1 UNK -0.0156 7 C3 -1.8690 -1.2790 1.1440 C.3 1 UNK 0.0105 8 N1 -1.6130 -0.2300 0.1490 N.3 1 UNK -0.2179 9 O1 -0.1480 0.5010 -1.9710 O.2 1 UNK -0.2545 10 Cl -2.2990 3.7380 0.2520 Cl 1 UNK -0.1241 11 C4 -1.7980 2.1500 -0.3770 C.3 1 UNK 0.0358 12 H -3.0843 1.0308 0.9003 H 1 UNK 0.0443 13 H1 -1.4793 1.2986 1.5473 H 1 UNK 0.0443 14 H2 1.9450 0.0404 -0.1161 H 1 UNK 0.1288 15 H3 1.0519 -0.5953 1.1379 H 1 UNK 0.1288 16 H4 0.4761 -2.6963 0.7823 H 1 UNK 0.0565 17 H5 -0.1292 -3.8225 -0.4172 H 1 UNK 0.0565 18 H6 -1.8073 -3.4055 1.2942 H 1 UNK 0.0300 19 H7 -2.3232 -2.7835 -0.2792 H 1 UNK 0.0300 20 H8 -2.8820 -1.2045 1.4803 H 1 UNK 0.0432 21 H9 -1.1950 -1.1470 1.9645 H 1 UNK 0.0432 22 H10 -0.7562 2.1789 -0.6195 H 1 UNK 0.0442 23 H11 -2.3715 1.9251 -1.2519 H 1 UNK 0.0442 @BOND 1 9 3 2 2 4 3 1 3 4 5 1 4 3 8 1 5 3 2 1 6 11 10 1 7 11 1 1 8 5 6 1 9 8 1 1 10 8 7 1 11 6 7 1 12 1 12 1 13 1 13 1 14 2 14 1 15 2 15 1 16 5 16 1 17 5 17 1 18 6 18 1 19 6 19 1 20 7 20 1 21 7 21 1 22 11 22 1 23 11 23 1 @MOLECULE FDBF02675 23 23 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.4130 0.0810 -0.1330 C.3 1 UNK 0.0188 2 N 1.0490 0.0760 0.3700 N.3 1 UNK -0.2316 3 P -0.1730 -0.3020 -0.6920 P.3 1 UNK 0.3432 4 O 0.0200 -1.8850 -1.0360 O.3 1 UNK -0.3054 5 C1 -0.2290 -2.8380 -0.0100 C.3 1 UNK 0.0584 6 C2 -1.6410 -2.6680 0.5370 C.3 1 UNK -0.0159 7 C3 -1.8690 -1.2790 1.1440 C.3 1 UNK 0.0074 8 N1 -1.6130 -0.2300 0.1490 N.3 1 UNK -0.2326 9 O1 -0.1480 0.5010 -1.9710 O.2 1 UNK -0.2545 10 Cl 5.0000 0.8070 0.2410 Cl 1 UNK -0.1241 11 C4 3.3300 0.7800 0.8580 C.3 1 UNK 0.0356 12 H 2.4435 0.5978 -1.0694 H 1 UNK 0.0441 13 H1 2.7425 -0.9284 -0.2648 H 1 UNK 0.0441 14 H2 1.0091 -0.6011 1.1318 H 1 UNK 0.1326 15 H3 0.4761 -2.6963 0.7823 H 1 UNK 0.0565 16 H4 -0.1292 -3.8225 -0.4172 H 1 UNK 0.0565 17 H5 -1.8073 -3.4055 1.2942 H 1 UNK 0.0300 18 H6 -2.3232 -2.7835 -0.2792 H 1 UNK 0.0300 19 H7 -2.8820 -1.2045 1.4803 H 1 UNK 0.0430 20 H8 -1.1950 -1.1470 1.9645 H 1 UNK 0.0430 21 H9 -2.3687 -0.2665 -0.5351 H 1 UNK 0.1326 22 H10 3.3067 0.2562 1.7907 H 1 UNK 0.0442 23 H11 2.9929 1.7863 0.9944 H 1 UNK 0.0442 @BOND 1 9 3 2 2 4 3 1 3 4 5 1 4 3 8 1 5 3 2 1 6 1 2 1 7 1 11 1 8 5 6 1 9 8 7 1 10 10 11 1 11 6 7 1 12 1 12 1 13 1 13 1 14 2 14 1 15 5 15 1 16 5 16 1 17 6 17 1 18 6 18 1 19 7 19 1 20 7 20 1 21 8 21 1 22 11 22 1 23 11 23 1 @MOLECULE FDBF02676 26 26 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.4130 0.0810 -0.1330 C.3 1 UNK -0.0063 2 C1 -2.0410 1.0690 0.6660 C.3 1 UNK 0.0218 3 N 1.0490 0.0760 0.3700 N.3 1 UNK -0.2356 4 P -0.1730 -0.3020 -0.6920 P.3 1 UNK 0.3455 5 O 0.0200 -1.8850 -1.0360 O.3 1 UNK -0.3053 6 C2 -0.2290 -2.8380 -0.0100 C.3 1 UNK 0.0584 7 C3 -1.6410 -2.6680 0.5370 C.3 1 UNK -0.0156 8 C4 -1.8690 -1.2790 1.1440 C.3 1 UNK 0.0105 9 N1 -1.6130 -0.2300 0.1490 N.3 1 UNK -0.2178 10 O1 -0.1480 0.5010 -1.9710 O.2 1 UNK -0.2543 11 Cl -2.2990 3.7380 0.2520 Cl 1 UNK -0.1241 12 C5 -1.7980 2.1500 -0.3770 C.3 1 UNK 0.0358 13 H 3.0842 0.3401 0.6589 H 1 UNK 0.0393 14 H1 2.4993 0.7979 -0.9226 H 1 UNK 0.0393 15 H2 2.6593 -0.8913 -0.5055 H 1 UNK 0.0393 16 H3 -3.0843 1.0308 0.9003 H 1 UNK 0.0443 17 H4 -1.4793 1.2986 1.5473 H 1 UNK 0.0443 18 H5 1.0091 -0.6011 1.1318 H 1 UNK 0.1323 19 H6 0.4761 -2.6963 0.7823 H 1 UNK 0.0565 20 H7 -0.1292 -3.8225 -0.4172 H 1 UNK 0.0565 21 H8 -1.8073 -3.4055 1.2942 H 1 UNK 0.0300 22 H9 -2.3232 -2.7835 -0.2792 H 1 UNK 0.0300 23 H10 -2.8820 -1.2045 1.4803 H 1 UNK 0.0432 24 H11 -1.1950 -1.1470 1.9645 H 1 UNK 0.0432 25 H12 -0.7562 2.1789 -0.6195 H 1 UNK 0.0442 26 H13 -2.3715 1.9251 -1.2519 H 1 UNK 0.0442 @BOND 1 10 4 2 2 5 4 1 3 5 6 1 4 4 9 1 5 4 3 1 6 12 11 1 7 12 2 1 8 1 3 1 9 6 7 1 10 9 2 1 11 9 8 1 12 7 8 1 13 1 13 1 14 1 14 1 15 1 15 1 16 2 16 1 17 2 17 1 18 3 18 1 19 6 19 1 20 6 20 1 21 7 21 1 22 7 22 1 23 8 23 1 24 8 24 1 25 12 25 1 26 12 26 1 @MOLECULE FDBF02677 26 26 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.4130 0.0810 -0.1330 C.3 1 UNK 0.0188 2 C1 -2.0410 1.0690 0.6660 C.3 1 UNK -0.0032 3 N 1.0490 0.0760 0.3700 N.3 1 UNK -0.2314 4 P -0.1730 -0.3020 -0.6920 P.3 1 UNK 0.3455 5 O 0.0200 -1.8850 -1.0360 O.3 1 UNK -0.3053 6 C2 -0.2290 -2.8380 -0.0100 C.3 1 UNK 0.0584 7 C3 -1.6410 -2.6680 0.5370 C.3 1 UNK -0.0156 8 C4 -1.8690 -1.2790 1.1440 C.3 1 UNK 0.0102 9 N1 -1.6130 -0.2300 0.1490 N.3 1 UNK -0.2219 10 O1 -0.1480 0.5010 -1.9710 O.2 1 UNK -0.2543 11 Cl 5.0000 0.8070 0.2410 Cl 1 UNK -0.1241 12 C5 3.3300 0.7800 0.8580 C.3 1 UNK 0.0356 13 H 2.4435 0.5978 -1.0694 H 1 UNK 0.0441 14 H1 2.7425 -0.9284 -0.2648 H 1 UNK 0.0441 15 H2 -1.8499 1.8250 -0.0667 H 1 UNK 0.0396 16 H3 -1.4980 1.2935 1.5602 H 1 UNK 0.0396 17 H4 -3.0884 1.0391 0.8828 H 1 UNK 0.0396 18 H5 1.0091 -0.6011 1.1318 H 1 UNK 0.1326 19 H6 0.4761 -2.6963 0.7823 H 1 UNK 0.0565 20 H7 -0.1292 -3.8225 -0.4172 H 1 UNK 0.0565 21 H8 -1.8073 -3.4055 1.2942 H 1 UNK 0.0300 22 H9 -2.3232 -2.7835 -0.2792 H 1 UNK 0.0300 23 H10 -2.8820 -1.2045 1.4803 H 1 UNK 0.0432 24 H11 -1.1950 -1.1470 1.9645 H 1 UNK 0.0432 25 H12 3.3067 0.2562 1.7907 H 1 UNK 0.0442 26 H13 2.9929 1.7863 0.9944 H 1 UNK 0.0442 @BOND 1 10 4 2 2 5 4 1 3 5 6 1 4 4 9 1 5 4 3 1 6 1 3 1 7 1 12 1 8 6 7 1 9 9 2 1 10 9 8 1 11 11 12 1 12 7 8 1 13 1 13 1 14 1 14 1 15 2 15 1 16 2 16 1 17 2 17 1 18 3 18 1 19 6 19 1 20 6 20 1 21 7 21 1 22 7 22 1 23 8 23 1 24 8 24 1 25 12 25 1 26 12 26 1 @MOLECULE FDBF02678 15 15 0 0 0 SMALL GASTEIGER @ATOM 1 P -0.1730 -0.3020 -0.6920 P.3 1 UNK 0.2550 2 O 0.0200 -1.8850 -1.0360 O.3 1 UNK -0.3213 3 C -0.2290 -2.8380 -0.0100 C.3 1 UNK 0.0566 4 C1 -1.6410 -2.6680 0.5370 C.3 1 UNK -0.0160 5 C2 -1.8690 -1.2790 1.1440 C.3 1 UNK 0.0057 6 N -1.6130 -0.2300 0.1490 N.3 1 UNK -0.2503 7 O1 -0.1480 0.5010 -1.9710 O.3 1 UNK -0.3373 8 H 0.4761 -2.6963 0.7823 H 1 UNK 0.0565 9 H1 -0.1292 -3.8225 -0.4172 H 1 UNK 0.0565 10 H2 -1.8073 -3.4055 1.2942 H 1 UNK 0.0300 11 H3 -2.3232 -2.7835 -0.2792 H 1 UNK 0.0300 12 H4 -1.2069 -1.1452 1.9738 H 1 UNK 0.0429 13 H5 -2.8868 -1.2069 1.4661 H 1 UNK 0.0429 14 H6 -2.3687 -0.2665 -0.5351 H 1 UNK 0.1308 15 H7 0.7189 0.4058 -2.3957 H 1 UNK 0.2182 @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 3 8 1 9 3 9 1 10 4 10 1 11 4 11 1 12 5 12 1 13 5 13 1 14 6 14 1 15 7 15 1 @MOLECULE FDBF02679 15 15 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.4240 -1.8710 0.2600 C.ar 1 UNK 0.0555 2 C1 2.7020 -1.3670 0.0210 C.ar 1 UNK 0.1270 3 C2 3.6820 -2.1870 -0.5390 C.ar 1 UNK -0.0195 4 C3 3.3830 -3.5110 -0.8610 C.ar 1 UNK -0.0583 5 C4 2.1050 -4.0150 -0.6210 C.ar 1 UNK -0.0609 6 C5 1.1250 -3.1960 -0.0610 C.ar 1 UNK -0.0480 7 O 3.0140 -0.0690 0.3280 O.3 1 UNK -0.5061 8 O1 0.6800 -0.1080 1.6260 O.2 1 UNK -0.2956 9 C6 0.3860 -1.0320 0.8430 C.2 1 UNK 0.1537 10 H 4.6280 -1.8141 -0.7150 H 1 UNK 0.0654 11 H1 4.1073 -4.1173 -1.2767 H 1 UNK 0.0619 12 H2 1.8843 -4.9949 -0.8580 H 1 UNK 0.0618 13 H3 0.1793 -3.5694 0.1160 H 1 UNK 0.0626 14 H4 3.8766 0.2573 0.1624 H 1 UNK 0.2922 15 H5 -0.6033 -1.2044 0.6052 H 1 UNK 0.1083 @BOND 1 4 5 ar 2 4 3 ar 3 5 6 ar 4 3 2 ar 5 6 1 ar 6 2 1 ar 7 2 7 1 8 1 9 1 9 9 8 2 10 3 10 1 11 4 11 1 12 5 12 1 13 6 13 1 14 7 14 1 15 9 15 1 @MOLECULE FDBF02680 20 20 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.3940 -0.3130 0.2200 C.ar 1 UNK -0.0470 2 C1 -3.8280 -0.2260 -1.1030 C.ar 1 UNK -0.0586 3 C2 -5.1600 -0.4950 -1.4190 C.ar 1 UNK -0.0615 4 C3 -6.0570 -0.8520 -0.4120 C.ar 1 UNK -0.0617 5 C4 -5.6230 -0.9390 0.9100 C.ar 1 UNK -0.0615 6 C5 -4.2910 -0.6690 1.2260 C.ar 1 UNK -0.0586 7 C6 -1.9550 -0.0230 0.5600 C.3 1 UNK -0.0213 8 O 0.6800 -0.1080 1.6260 O.2 1 UNK -0.3010 9 C7 0.3860 -1.0320 0.8430 C.2 1 UNK 0.1206 10 C8 -1.0910 -1.2840 0.4920 C.3 1 UNK 0.0068 11 H -3.1639 0.0373 -1.8478 H 1 UNK 0.0620 12 H1 -5.4816 -0.4299 -2.3974 H 1 UNK 0.0618 13 H2 -7.0421 -1.0518 -0.6457 H 1 UNK 0.0618 14 H3 -6.2868 -1.2031 1.6548 H 1 UNK 0.0618 15 H4 -3.9698 -0.7329 2.2047 H 1 UNK 0.0620 16 H5 -1.9069 0.3770 1.5513 H 1 UNK 0.0317 17 H6 -1.5784 0.6778 -0.1555 H 1 UNK 0.0317 18 H7 1.1265 -1.6229 0.4337 H 1 UNK 0.1026 19 H8 -1.1413 -1.6765 -0.5022 H 1 UNK 0.0342 20 H9 -1.4756 -1.9701 1.2174 H 1 UNK 0.0342 @BOND 1 3 2 ar 2 3 4 ar 3 2 1 ar 4 4 5 ar 5 1 7 1 6 1 6 ar 7 10 7 1 8 10 9 1 9 9 8 2 10 5 6 ar 11 2 11 1 12 3 12 1 13 4 13 1 14 5 14 1 15 6 15 1 16 7 16 1 17 7 17 1 18 9 18 1 19 10 19 1 20 10 20 1 @MOLECULE FDBF02681 18 18 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.4240 -1.8710 0.2600 C.ar 1 UNK 0.0585 2 C1 2.7020 -1.3670 0.0210 C.ar 1 UNK 0.1273 3 C2 3.6820 -2.1870 -0.5390 C.ar 1 UNK -0.0195 4 C3 3.3830 -3.5110 -0.8610 C.ar 1 UNK -0.0583 5 C4 2.1050 -4.0150 -0.6210 C.ar 1 UNK -0.0609 6 C5 1.1250 -3.1960 -0.0610 C.ar 1 UNK -0.0478 7 O 3.0140 -0.0690 0.3280 O.3 1 UNK -0.5061 8 O1 0.6800 -0.1080 1.6260 O.2 1 UNK -0.2922 9 C6 0.3860 -1.0320 0.8430 C.2 1 UNK 0.1636 10 C7 -1.0910 -1.2840 0.4920 C.3 1 UNK -0.0013 11 H 4.6280 -1.8141 -0.7150 H 1 UNK 0.0654 12 H1 4.1073 -4.1173 -1.2767 H 1 UNK 0.0619 13 H2 1.8843 -4.9949 -0.8580 H 1 UNK 0.0618 14 H3 0.1793 -3.5694 0.1160 H 1 UNK 0.0626 15 H4 3.8766 0.2573 0.1624 H 1 UNK 0.2922 16 H5 -1.1606 -2.1079 -0.1872 H 1 UNK 0.0309 17 H6 -1.5032 -0.4089 0.0347 H 1 UNK 0.0309 18 H7 -1.6361 -1.5105 1.3845 H 1 UNK 0.0309 @BOND 1 4 5 ar 2 4 3 ar 3 5 6 ar 4 3 2 ar 5 6 1 ar 6 2 1 ar 7 2 7 1 8 1 9 1 9 10 9 1 10 9 8 2 11 3 11 1 12 4 12 1 13 5 13 1 14 6 14 1 15 7 15 1 16 10 16 1 17 10 17 1 18 10 18 1 @MOLECULE FDBF02682 18 18 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.4240 -1.8710 0.2600 C.ar 1 UNK 0.0558 2 C1 2.7020 -1.3670 0.0210 C.ar 1 UNK 0.1303 3 C2 3.6820 -2.1870 -0.5390 C.ar 1 UNK -0.0193 4 C3 3.3830 -3.5110 -0.8610 C.ar 1 UNK -0.0583 5 C4 2.1050 -4.0150 -0.6210 C.ar 1 UNK -0.0609 6 C5 1.1250 -3.1960 -0.0610 C.ar 1 UNK -0.0480 7 O 3.0140 -0.0690 0.3280 O.3 1 UNK -0.4944 8 O1 0.6800 -0.1080 1.6260 O.2 1 UNK -0.2956 9 C6 0.3860 -1.0320 0.8430 C.2 1 UNK 0.1537 10 C7 3.4390 0.7590 -0.7510 C.3 1 UNK 0.0788 11 H 4.6280 -1.8141 -0.7150 H 1 UNK 0.0654 12 H1 4.1073 -4.1173 -1.2767 H 1 UNK 0.0619 13 H2 1.8843 -4.9949 -0.8580 H 1 UNK 0.0618 14 H3 0.1793 -3.5694 0.1160 H 1 UNK 0.0626 15 H4 -0.6033 -1.2044 0.6052 H 1 UNK 0.1083 16 H5 3.6514 1.7415 -0.3844 H 1 UNK 0.0660 17 H6 2.6636 0.8126 -1.4863 H 1 UNK 0.0660 18 H7 4.3212 0.3446 -1.1925 H 1 UNK 0.0660 @BOND 1 4 5 ar 2 4 3 ar 3 10 7 1 4 5 6 ar 5 3 2 ar 6 6 1 ar 7 2 1 ar 8 2 7 1 9 1 9 1 10 9 8 2 11 3 11 1 12 4 12 1 13 5 13 1 14 6 14 1 15 9 15 1 16 10 16 1 17 10 17 1 18 10 18 1 @MOLECULE FDBF02683 21 21 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.4240 -1.8710 0.2600 C.ar 1 UNK 0.0587 2 C1 2.7020 -1.3670 0.0210 C.ar 1 UNK 0.1273 3 C2 3.6820 -2.1870 -0.5390 C.ar 1 UNK -0.0195 4 C3 3.3830 -3.5110 -0.8610 C.ar 1 UNK -0.0583 5 C4 2.1050 -4.0150 -0.6210 C.ar 1 UNK -0.0609 6 C5 1.1250 -3.1960 -0.0610 C.ar 1 UNK -0.0477 7 C6 -1.9550 -0.0230 0.5600 C.3 1 UNK -0.0582 8 O 3.0140 -0.0690 0.3280 O.3 1 UNK -0.5061 9 O1 0.6800 -0.1080 1.6260 O.2 1 UNK -0.2919 10 C7 0.3860 -1.0320 0.8430 C.2 1 UNK 0.1664 11 C8 -1.0910 -1.2840 0.4920 C.3 1 UNK 0.0077 12 H 4.6280 -1.8141 -0.7150 H 1 UNK 0.0654 13 H1 4.1073 -4.1173 -1.2767 H 1 UNK 0.0619 14 H2 1.8843 -4.9949 -0.8580 H 1 UNK 0.0618 15 H3 0.1793 -3.5694 0.1160 H 1 UNK 0.0626 16 H4 -2.9650 -0.2685 0.3058 H 1 UNK 0.0234 17 H5 -1.5801 0.7038 -0.1300 H 1 UNK 0.0234 18 H6 -1.9241 0.3775 1.5517 H 1 UNK 0.0234 19 H7 3.8766 0.2573 0.1624 H 1 UNK 0.2922 20 H8 -1.1413 -1.6765 -0.5022 H 1 UNK 0.0342 21 H9 -1.4756 -1.9701 1.2174 H 1 UNK 0.0342 @BOND 1 4 5 ar 2 4 3 ar 3 5 6 ar 4 3 2 ar 5 6 1 ar 6 2 1 ar 7 2 8 1 8 1 10 1 9 11 7 1 10 11 10 1 11 10 9 2 12 3 12 1 13 4 13 1 14 5 14 1 15 6 15 1 16 7 16 1 17 7 17 1 18 7 18 1 19 8 19 1 20 11 20 1 21 11 21 1 @MOLECULE FDBF02684 21 21 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.4240 -1.8710 0.2600 C.ar 1 UNK 0.0587 2 C1 2.7020 -1.3670 0.0210 C.ar 1 UNK 0.1305 3 C2 3.6820 -2.1870 -0.5390 C.ar 1 UNK -0.0193 4 C3 3.3830 -3.5110 -0.8610 C.ar 1 UNK -0.0583 5 C4 2.1050 -4.0150 -0.6210 C.ar 1 UNK -0.0609 6 C5 1.1250 -3.1960 -0.0610 C.ar 1 UNK -0.0477 7 O 3.0140 -0.0690 0.3280 O.3 1 UNK -0.4944 8 O1 0.6800 -0.1080 1.6260 O.2 1 UNK -0.2922 9 C6 0.3860 -1.0320 0.8430 C.2 1 UNK 0.1636 10 C7 -1.0910 -1.2840 0.4920 C.3 1 UNK -0.0013 11 C8 3.4390 0.7590 -0.7510 C.3 1 UNK 0.0788 12 H 4.6280 -1.8141 -0.7150 H 1 UNK 0.0654 13 H1 4.1073 -4.1173 -1.2767 H 1 UNK 0.0619 14 H2 1.8843 -4.9949 -0.8580 H 1 UNK 0.0618 15 H3 0.1793 -3.5694 0.1160 H 1 UNK 0.0626 16 H4 -1.1606 -2.1079 -0.1872 H 1 UNK 0.0309 17 H5 -1.5032 -0.4089 0.0347 H 1 UNK 0.0309 18 H6 -1.6361 -1.5105 1.3845 H 1 UNK 0.0309 19 H7 3.6514 1.7415 -0.3844 H 1 UNK 0.0660 20 H8 2.6636 0.8126 -1.4863 H 1 UNK 0.0660 21 H9 4.3212 0.3446 -1.1925 H 1 UNK 0.0660 @BOND 1 4 5 ar 2 4 3 ar 3 11 7 1 4 5 6 ar 5 3 2 ar 6 6 1 ar 7 2 1 ar 8 2 7 1 9 1 9 1 10 10 9 1 11 9 8 2 12 3 12 1 13 4 13 1 14 5 14 1 15 6 15 1 16 10 16 1 17 10 17 1 18 10 18 1 19 11 19 1 20 11 20 1 21 11 21 1 @MOLECULE FDBF02685 24 24 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.4240 -1.8710 0.2600 C.ar 1 UNK 0.0590 2 C1 2.7020 -1.3670 0.0210 C.ar 1 UNK 0.1305 3 C2 3.6820 -2.1870 -0.5390 C.ar 1 UNK -0.0193 4 C3 3.3830 -3.5110 -0.8610 C.ar 1 UNK -0.0583 5 C4 2.1050 -4.0150 -0.6210 C.ar 1 UNK -0.0609 6 C5 1.1250 -3.1960 -0.0610 C.ar 1 UNK -0.0477 7 C6 -1.9550 -0.0230 0.5600 C.3 1 UNK -0.0582 8 O 3.0140 -0.0690 0.3280 O.3 1 UNK -0.4944 9 O1 0.6800 -0.1080 1.6260 O.2 1 UNK -0.2919 10 C7 0.3860 -1.0320 0.8430 C.2 1 UNK 0.1664 11 C8 -1.0910 -1.2840 0.4920 C.3 1 UNK 0.0077 12 C9 3.4390 0.7590 -0.7510 C.3 1 UNK 0.0788 13 H 4.6280 -1.8141 -0.7150 H 1 UNK 0.0654 14 H1 4.1073 -4.1173 -1.2767 H 1 UNK 0.0619 15 H2 1.8843 -4.9949 -0.8580 H 1 UNK 0.0618 16 H3 0.1793 -3.5694 0.1160 H 1 UNK 0.0626 17 H4 -2.9650 -0.2685 0.3058 H 1 UNK 0.0234 18 H5 -1.5801 0.7038 -0.1300 H 1 UNK 0.0234 19 H6 -1.9241 0.3775 1.5517 H 1 UNK 0.0234 20 H7 -1.1413 -1.6765 -0.5022 H 1 UNK 0.0342 21 H8 -1.4756 -1.9701 1.2174 H 1 UNK 0.0342 22 H9 3.6514 1.7415 -0.3844 H 1 UNK 0.0660 23 H10 2.6636 0.8126 -1.4863 H 1 UNK 0.0660 24 H11 4.3212 0.3446 -1.1925 H 1 UNK 0.0660 @BOND 1 4 5 ar 2 4 3 ar 3 12 8 1 4 5 6 ar 5 3 2 ar 6 6 1 ar 7 2 1 ar 8 2 8 1 9 1 10 1 10 11 7 1 11 11 10 1 12 10 9 2 13 3 13 1 14 4 14 1 15 5 15 1 16 6 16 1 17 7 17 1 18 7 18 1 19 7 19 1 20 11 20 1 21 11 21 1 22 12 22 1 23 12 23 1 24 12 24 1 @MOLECULE FDBF02686 32 34 0 0 0 SMALL GASTEIGER @ATOM 1 Cl -8.6830 1.2500 1.0790 Cl 1 UNK -0.0835 2 C -7.0640 0.7970 0.6950 C.ar 1 UNK 0.0430 3 C1 -6.4890 1.2430 -0.4980 C.ar 1 UNK -0.0179 4 C2 -5.1940 0.8480 -0.7490 C.ar 1 UNK 0.0684 5 N -4.3850 1.1420 -1.8470 N.ar 1 UNK -0.3059 6 C3 -3.1200 0.5130 -1.6670 C.ar 1 UNK 0.3278 7 O -2.1700 0.5590 -2.4360 O.2 1 UNK -0.2465 8 N1 -3.2040 -0.1670 -0.4220 N.ar 1 UNK -0.2888 9 C4 -4.4740 0.0430 0.1320 C.ar 1 UNK 0.0700 10 C5 -5.0260 -0.4050 1.3140 C.ar 1 UNK -0.0346 11 C6 -6.3410 -0.0180 1.5910 C.ar 1 UNK -0.0413 12 N2 0.5400 -2.0590 0.1480 N.4 1 UNK 0.2271 13 C7 -0.6220 -2.9300 -0.0790 C.3 1 UNK -0.0318 14 C8 -1.7900 -2.1460 -0.6800 C.3 1 UNK 0.0086 15 C9 -2.1680 -0.9540 0.1990 C.3 1 UNK 0.0490 16 C10 -0.9330 -0.1030 0.4950 C.3 1 UNK 0.0086 17 C11 0.2060 -0.9550 1.0580 C.3 1 UNK -0.0318 18 H -7.0100 1.8399 -1.1593 H 1 UNK 0.0653 19 H1 -4.6458 1.6938 -2.6195 H 1 UNK 0.1705 20 H2 -4.4915 -1.0002 1.9660 H 1 UNK 0.0639 21 H3 -6.7897 -0.3338 2.4651 H 1 UNK 0.0633 22 H4 0.8462 -1.6731 -0.7451 H 1 UNK 0.2013 23 H5 1.2824 -2.6147 0.5728 H 1 UNK 0.2013 24 H6 -0.3446 -3.7142 -0.7521 H 1 UNK 0.0814 25 H7 -0.9326 -3.3338 0.8620 H 1 UNK 0.0814 26 H8 -2.6359 -2.7950 -0.7702 H 1 UNK 0.0337 27 H9 -1.4921 -1.7777 -1.6394 H 1 UNK 0.0337 28 H10 -2.5525 -1.3227 1.1270 H 1 UNK 0.0533 29 H11 -1.1915 0.6499 1.2099 H 1 UNK 0.0337 30 H12 -0.6019 0.3421 -0.4199 H 1 UNK 0.0337 31 H13 1.0704 -0.3386 1.1918 H 1 UNK 0.0814 32 H14 -0.1091 -1.3687 1.9931 H 1 UNK 0.0814 @BOND 1 7 6 2 2 5 6 ar 3 5 4 ar 4 6 8 ar 5 4 3 ar 6 4 9 ar 7 14 13 1 8 14 15 1 9 3 2 ar 10 8 9 ar 11 8 15 1 12 13 12 1 13 9 10 ar 14 12 17 1 15 15 16 1 16 16 17 1 17 2 1 1 18 2 11 ar 19 10 11 ar 20 3 18 1 21 5 19 1 22 10 20 1 23 11 21 1 24 12 22 1 25 12 23 1 26 13 24 1 27 13 25 1 28 14 26 1 29 14 27 1 30 15 28 1 31 16 29 1 32 16 30 1 33 17 31 1 34 17 32 1 @MOLECULE FDBF02687 19 20 0 0 0 SMALL GASTEIGER @ATOM 1 O 6.3420 -2.1030 -0.5830 O.2 1 UNK -0.2465 2 C 5.9390 -0.9730 -0.3440 C.ar 1 UNK 0.3273 3 N 4.5870 -0.5270 -0.2700 N.ar 1 UNK -0.2952 4 C1 4.5820 0.8460 0.0280 C.ar 1 UNK 0.0693 5 C2 5.9050 1.2680 0.1420 C.ar 1 UNK 0.0670 6 N1 6.7410 0.1730 -0.0820 N.ar 1 UNK -0.3060 7 C3 6.2430 2.5710 0.4300 C.ar 1 UNK -0.0362 8 C4 5.1890 3.4720 0.6070 C.ar 1 UNK -0.0597 9 C5 3.8470 3.0510 0.4940 C.ar 1 UNK -0.0597 10 C6 3.5290 1.7210 0.2000 C.ar 1 UNK -0.0360 11 C7 3.4220 -1.3460 -0.4670 C.3 1 UNK 0.0167 12 H 7.7251 0.1906 -0.0620 H 1 UNK 0.1704 13 H1 7.2278 2.8685 0.5114 H 1 UNK 0.0639 14 H2 5.3954 4.4597 0.8235 H 1 UNK 0.0618 15 H3 3.0873 3.7360 0.6306 H 1 UNK 0.0618 16 H4 2.5493 1.4077 0.1154 H 1 UNK 0.0639 17 H5 3.7238 -2.3502 -0.6800 H 1 UNK 0.0457 18 H6 2.8516 -0.9634 -1.2874 H 1 UNK 0.0457 19 H7 2.8235 -1.3340 0.4199 H 1 UNK 0.0457 @BOND 1 1 2 2 2 11 3 1 3 2 3 ar 4 2 6 ar 5 3 4 ar 6 6 5 ar 7 4 5 ar 8 4 10 ar 9 5 7 ar 10 10 9 ar 11 7 8 ar 12 9 8 ar 13 6 12 1 14 7 13 1 15 8 14 1 16 9 15 1 17 10 16 1 18 11 17 1 19 11 18 1 20 11 19 1 @MOLECULE FDBF02688 35 37 0 0 0 SMALL GASTEIGER @ATOM 1 Cl -8.6830 1.2500 1.0790 Cl 1 UNK -0.0835 2 C -7.0640 0.7970 0.6950 C.ar 1 UNK 0.0430 3 C1 -6.4890 1.2430 -0.4980 C.ar 1 UNK -0.0179 4 C2 -5.1940 0.8480 -0.7490 C.ar 1 UNK 0.0684 5 N -4.3850 1.1420 -1.8470 N.ar 1 UNK -0.3059 6 C3 -3.1200 0.5130 -1.6670 C.ar 1 UNK 0.3278 7 O -2.1700 0.5590 -2.4360 O.2 1 UNK -0.2465 8 N1 -3.2040 -0.1670 -0.4220 N.ar 1 UNK -0.2888 9 C4 -4.4740 0.0430 0.1320 C.ar 1 UNK 0.0700 10 C5 -5.0260 -0.4050 1.3140 C.ar 1 UNK -0.0346 11 C6 -6.3410 -0.0180 1.5910 C.ar 1 UNK -0.0413 12 N2 0.5400 -2.0590 0.1480 N.4 1 UNK 0.2332 13 C7 -0.6220 -2.9300 -0.0790 C.3 1 UNK -0.0302 14 C8 -1.7900 -2.1460 -0.6800 C.3 1 UNK 0.0086 15 C9 -2.1680 -0.9540 0.1990 C.3 1 UNK 0.0490 16 C10 -0.9330 -0.1030 0.4950 C.3 1 UNK 0.0086 17 C11 0.2060 -0.9550 1.0580 C.3 1 UNK -0.0302 18 C12 1.6640 -2.8340 0.6760 C.3 1 UNK -0.0431 19 H -7.0100 1.8399 -1.1593 H 1 UNK 0.0653 20 H1 -4.6458 1.6938 -2.6195 H 1 UNK 0.1705 21 H2 -4.4915 -1.0002 1.9660 H 1 UNK 0.0639 22 H3 -6.7897 -0.3338 2.4651 H 1 UNK 0.0633 23 H4 0.8116 -1.6564 -0.7490 H 1 UNK 0.2030 24 H5 -0.3446 -3.7142 -0.7521 H 1 UNK 0.0815 25 H6 -0.9326 -3.3338 0.8620 H 1 UNK 0.0815 26 H7 -2.6359 -2.7950 -0.7702 H 1 UNK 0.0337 27 H8 -1.4921 -1.7777 -1.6394 H 1 UNK 0.0337 28 H9 -2.5525 -1.3227 1.1270 H 1 UNK 0.0533 29 H10 -1.1915 0.6499 1.2099 H 1 UNK 0.0337 30 H11 -0.6019 0.3421 -0.4199 H 1 UNK 0.0337 31 H12 1.0704 -0.3386 1.1918 H 1 UNK 0.0815 32 H13 -0.1091 -1.3687 1.9931 H 1 UNK 0.0815 33 H14 1.3910 -3.2619 1.6179 H 1 UNK 0.0777 34 H15 2.5095 -2.1916 0.8077 H 1 UNK 0.0777 35 H16 1.9131 -3.6150 -0.0117 H 1 UNK 0.0777 @BOND 1 7 6 2 2 5 6 ar 3 5 4 ar 4 6 8 ar 5 4 3 ar 6 4 9 ar 7 14 13 1 8 14 15 1 9 3 2 ar 10 8 9 ar 11 8 15 1 12 13 12 1 13 9 10 ar 14 12 18 1 15 12 17 1 16 15 16 1 17 16 17 1 18 2 1 1 19 2 11 ar 20 10 11 ar 21 3 19 1 22 5 20 1 23 10 21 1 24 11 22 1 25 12 23 1 26 13 24 1 27 13 25 1 28 14 26 1 29 14 27 1 30 15 28 1 31 16 29 1 32 16 30 1 33 17 31 1 34 17 32 1 35 18 33 1 36 18 34 1 37 18 35 1 @MOLECULE FDBF02689 22 23 0 0 0 SMALL GASTEIGER @ATOM 1 O 6.3420 -2.1030 -0.5830 O.2 1 UNK -0.2465 2 C 5.9390 -0.9730 -0.3440 C.ar 1 UNK 0.3276 3 N 4.5870 -0.5270 -0.2700 N.ar 1 UNK -0.2925 4 C1 4.5820 0.8460 0.0280 C.ar 1 UNK 0.0696 5 C2 5.9050 1.2680 0.1420 C.ar 1 UNK 0.0670 6 N1 6.7410 0.1730 -0.0820 N.ar 1 UNK -0.3060 7 C3 6.2430 2.5710 0.4300 C.ar 1 UNK -0.0362 8 C4 5.1890 3.4720 0.6070 C.ar 1 UNK -0.0597 9 C5 3.8470 3.0510 0.4940 C.ar 1 UNK -0.0597 10 C6 3.5290 1.7210 0.2000 C.ar 1 UNK -0.0360 11 C7 2.9250 -1.9790 0.8310 C.3 1 UNK -0.0469 12 C8 3.4220 -1.3460 -0.4670 C.3 1 UNK 0.0253 13 H 7.7251 0.1906 -0.0620 H 1 UNK 0.1704 14 H1 7.2278 2.8685 0.5114 H 1 UNK 0.0639 15 H2 5.3954 4.4597 0.8235 H 1 UNK 0.0618 16 H3 3.0873 3.7360 0.6306 H 1 UNK 0.0618 17 H4 2.5493 1.4077 0.1154 H 1 UNK 0.0639 18 H5 2.0601 -2.5755 0.6286 H 1 UNK 0.0247 19 H6 2.6716 -1.2088 1.5292 H 1 UNK 0.0247 20 H7 3.6951 -2.5961 1.2446 H 1 UNK 0.0247 21 H8 3.6640 -2.1260 -1.1583 H 1 UNK 0.0491 22 H9 2.6418 -0.7164 -0.8409 H 1 UNK 0.0491 @BOND 1 1 2 2 2 12 3 1 3 12 11 1 4 2 3 ar 5 2 6 ar 6 3 4 ar 7 6 5 ar 8 4 5 ar 9 4 10 ar 10 5 7 ar 11 10 9 ar 12 7 8 ar 13 9 8 ar 14 6 13 1 15 7 14 1 16 8 15 1 17 9 16 1 18 10 17 1 19 11 18 1 20 11 19 1 21 11 20 1 22 12 21 1 23 12 22 1 @MOLECULE FDBF02690 38 40 0 0 0 SMALL GASTEIGER @ATOM 1 Cl -8.6830 1.2500 1.0790 Cl 1 UNK -0.0835 2 C -7.0640 0.7970 0.6950 C.ar 1 UNK 0.0430 3 C1 -6.4890 1.2430 -0.4980 C.ar 1 UNK -0.0179 4 C2 -5.1940 0.8480 -0.7490 C.ar 1 UNK 0.0684 5 N -4.3850 1.1420 -1.8470 N.ar 1 UNK -0.3059 6 C3 -3.1200 0.5130 -1.6670 C.ar 1 UNK 0.3278 7 O -2.1700 0.5590 -2.4360 O.2 1 UNK -0.2465 8 N1 -3.2040 -0.1670 -0.4220 N.ar 1 UNK -0.2888 9 C4 -4.4740 0.0430 0.1320 C.ar 1 UNK 0.0700 10 C5 -5.0260 -0.4050 1.3140 C.ar 1 UNK -0.0346 11 C6 -6.3410 -0.0180 1.5910 C.ar 1 UNK -0.0413 12 N2 0.5400 -2.0590 0.1480 N.4 1 UNK 0.2351 13 C7 -0.6220 -2.9300 -0.0790 C.3 1 UNK -0.0300 14 C8 -1.7900 -2.1460 -0.6800 C.3 1 UNK 0.0087 15 C9 -2.1680 -0.9540 0.1990 C.3 1 UNK 0.0490 16 C10 -0.9330 -0.1030 0.4950 C.3 1 UNK 0.0087 17 C11 0.2060 -0.9550 1.0580 C.3 1 UNK -0.0300 18 C12 1.6640 -2.8340 0.6760 C.3 1 UNK -0.0348 19 C13 2.9250 -1.9790 0.8310 C.3 1 UNK -0.0245 20 H -7.0100 1.8399 -1.1593 H 1 UNK 0.0653 21 H1 -4.6458 1.6938 -2.6195 H 1 UNK 0.1705 22 H2 -4.4915 -1.0002 1.9660 H 1 UNK 0.0639 23 H3 -6.7897 -0.3338 2.4651 H 1 UNK 0.0633 24 H4 0.8116 -1.6564 -0.7490 H 1 UNK 0.2033 25 H5 -0.3446 -3.7142 -0.7521 H 1 UNK 0.0815 26 H6 -0.9326 -3.3338 0.8620 H 1 UNK 0.0815 27 H7 -2.6359 -2.7950 -0.7702 H 1 UNK 0.0337 28 H8 -1.4921 -1.7777 -1.6394 H 1 UNK 0.0337 29 H9 -2.5525 -1.3227 1.1270 H 1 UNK 0.0533 30 H10 -1.1915 0.6499 1.2099 H 1 UNK 0.0337 31 H11 -0.6019 0.3421 -0.4199 H 1 UNK 0.0337 32 H12 1.0704 -0.3386 1.1918 H 1 UNK 0.0815 33 H13 -0.1091 -1.3687 1.9931 H 1 UNK 0.0815 34 H14 1.8734 -3.6407 0.0049 H 1 UNK 0.0812 35 H15 1.3897 -3.1984 1.6439 H 1 UNK 0.0812 36 H16 3.2201 -1.6020 -0.1259 H 1 UNK 0.0281 37 H17 3.7137 -2.5771 1.2374 H 1 UNK 0.0281 38 H18 2.7223 -1.1606 1.4898 H 1 UNK 0.0281 @BOND 1 7 6 2 2 5 6 ar 3 5 4 ar 4 6 8 ar 5 4 3 ar 6 4 9 ar 7 14 13 1 8 14 15 1 9 3 2 ar 10 8 9 ar 11 8 15 1 12 13 12 1 13 9 10 ar 14 12 18 1 15 12 17 1 16 15 16 1 17 16 17 1 18 18 19 1 19 2 1 1 20 2 11 ar 21 10 11 ar 22 3 20 1 23 5 21 1 24 10 22 1 25 11 23 1 26 12 24 1 27 13 25 1 28 13 26 1 29 14 27 1 30 14 28 1 31 15 29 1 32 16 30 1 33 16 31 1 34 17 32 1 35 17 33 1 36 18 34 1 37 18 35 1 38 19 36 1 39 19 37 1 40 19 38 1 @MOLECULE FDBF02691 25 26 0 0 0 SMALL GASTEIGER @ATOM 1 O 6.3420 -2.1030 -0.5830 O.2 1 UNK -0.2465 2 C 5.9390 -0.9730 -0.3440 C.ar 1 UNK 0.3276 3 N 4.5870 -0.5270 -0.2700 N.ar 1 UNK -0.2922 4 C1 4.5820 0.8460 0.0280 C.ar 1 UNK 0.0696 5 C2 5.9050 1.2680 0.1420 C.ar 1 UNK 0.0670 6 N1 6.7410 0.1730 -0.0820 N.ar 1 UNK -0.3060 7 C3 6.2430 2.5710 0.4300 C.ar 1 UNK -0.0362 8 C4 5.1890 3.4720 0.6070 C.ar 1 UNK -0.0597 9 C5 3.8470 3.0510 0.4940 C.ar 1 UNK -0.0597 10 C6 3.5290 1.7210 0.2000 C.ar 1 UNK -0.0360 11 C7 1.6640 -2.8340 0.6760 C.3 1 UNK -0.0637 12 C8 2.9250 -1.9790 0.8310 C.3 1 UNK -0.0376 13 C9 3.4220 -1.3460 -0.4670 C.3 1 UNK 0.0279 14 H 7.7251 0.1906 -0.0620 H 1 UNK 0.1704 15 H1 7.2278 2.8685 0.5114 H 1 UNK 0.0639 16 H2 5.3954 4.4597 0.8235 H 1 UNK 0.0618 17 H3 3.0873 3.7360 0.6306 H 1 UNK 0.0618 18 H4 2.5493 1.4077 0.1154 H 1 UNK 0.0639 19 H5 1.3869 -3.2366 1.6278 H 1 UNK 0.0230 20 H6 1.8575 -3.6344 -0.0072 H 1 UNK 0.0230 21 H7 0.8665 -2.2283 0.2991 H 1 UNK 0.0230 22 H8 2.7135 -1.1939 1.5266 H 1 UNK 0.0280 23 H9 3.7000 -2.6361 1.1664 H 1 UNK 0.0280 24 H10 3.6640 -2.1260 -1.1583 H 1 UNK 0.0493 25 H11 2.6418 -0.7164 -0.8409 H 1 UNK 0.0493 @BOND 1 1 2 2 2 13 3 1 3 13 12 1 4 2 3 ar 5 2 6 ar 6 3 4 ar 7 6 5 ar 8 4 5 ar 9 4 10 ar 10 5 7 ar 11 10 9 ar 12 7 8 ar 13 9 8 ar 14 11 12 1 15 6 14 1 16 7 15 1 17 8 16 1 18 9 17 1 19 10 18 1 20 11 19 1 21 11 20 1 22 11 21 1 23 12 22 1 24 12 23 1 25 13 24 1 26 13 25 1 @MOLECULE FDBF02693 16 17 0 0 0 SMALL GASTEIGER @ATOM 1 Cl -8.6830 1.2500 1.0790 Cl 1 UNK -0.0835 2 C -7.0640 0.7970 0.6950 C.ar 1 UNK 0.0430 3 C1 -6.4890 1.2430 -0.4980 C.ar 1 UNK -0.0179 4 C2 -5.1940 0.8480 -0.7490 C.ar 1 UNK 0.0682 5 N -4.3850 1.1420 -1.8470 N.ar 1 UNK -0.3061 6 C3 -3.1200 0.5130 -1.6670 C.ar 1 UNK 0.3250 7 O -2.1700 0.5590 -2.4360 O.2 1 UNK -0.2468 8 N1 -3.2040 -0.1670 -0.4220 N.ar 1 UNK -0.3061 9 C4 -4.4740 0.0430 0.1320 C.ar 1 UNK 0.0669 10 C5 -5.0260 -0.4050 1.3140 C.ar 1 UNK -0.0349 11 C6 -6.3410 -0.0180 1.5910 C.ar 1 UNK -0.0413 12 H -7.0100 1.8399 -1.1593 H 1 UNK 0.0653 13 H1 -4.6458 1.6938 -2.6195 H 1 UNK 0.1704 14 H2 -2.4845 -0.7007 -0.0137 H 1 UNK 0.1704 15 H3 -4.4915 -1.0002 1.9660 H 1 UNK 0.0639 16 H4 -6.7897 -0.3338 2.4651 H 1 UNK 0.0633 @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 9 10 ar 12 10 11 ar 13 3 12 1 14 5 13 1 15 8 14 1 16 10 15 1 17 11 16 1 @MOLECULE FDBF02694 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 I -5.1740 0.6040 -2.8930 I 1 UNK -0.0438 2 C -5.3720 0.9710 -0.8430 C.ar 1 UNK 0.0134 3 C1 -5.1360 -0.0200 0.1110 C.ar 1 UNK -0.0486 4 C2 -5.2770 0.2700 1.4680 C.ar 1 UNK -0.0608 5 C3 -5.6560 1.5510 1.8710 C.ar 1 UNK -0.0617 6 C4 -5.8920 2.5410 0.9180 C.ar 1 UNK -0.0608 7 C5 -5.7500 2.2510 -0.4390 C.ar 1 UNK -0.0486 8 H -4.8571 -0.9676 -0.1877 H 1 UNK 0.0628 9 H1 -5.1011 -0.4624 2.1735 H 1 UNK 0.0618 10 H2 -5.7617 1.7657 2.8749 H 1 UNK 0.0618 11 H3 -6.1718 3.4884 1.2166 H 1 UNK 0.0618 12 H4 -5.9247 2.9839 -1.1442 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 6 ar 7 6 7 ar 8 3 8 1 9 4 9 1 10 5 10 1 11 6 11 1 12 7 12 1 @MOLECULE FDBF02695 16 16 0 0 0 SMALL GASTEIGER @ATOM 1 O -3.3030 1.8780 0.0360 O.2 1 UNK -0.2647 2 C -2.4980 0.9500 0.0210 C.ar 1 UNK 0.2834 3 N -1.1280 1.0750 -0.0080 N.ar 1 UNK -0.1544 4 C1 -0.2150 0.0460 0.0060 C.ar 1 UNK 0.0482 5 C2 -0.6800 -1.2160 0.0030 C.ar 1 UNK -0.0391 6 C3 -2.1090 -1.4770 -0.0060 C.ar 1 UNK -0.0438 7 C4 -2.9880 -0.4610 0.0030 C.ar 1 UNK 0.0088 8 O1 -0.6120 2.3800 -0.0560 O.3 1 UNK -0.4236 9 C5 -2.5350 -2.9130 -0.0230 C.3 1 UNK -0.0395 10 H 0.7991 0.2372 0.0185 H 1 UNK 0.0845 11 H1 -0.0158 -2.0058 0.0071 H 1 UNK 0.0636 12 H2 -4.0015 -0.6553 -0.0025 H 1 UNK 0.0675 13 H3 -1.1944 3.1139 -0.0672 H 1 UNK 0.3258 14 H4 -1.6693 -3.5418 -0.0277 H 1 UNK 0.0278 15 H5 -3.1178 -3.1018 -0.9003 H 1 UNK 0.0278 16 H6 -3.1222 -3.1211 0.8469 H 1 UNK 0.0278 @BOND 1 1 2 2 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 6 9 1 10 4 10 1 11 5 11 1 12 7 12 1 13 8 13 1 14 9 14 1 15 9 15 1 16 9 16 1 @MOLECULE FDBF02696 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.7650 0.4460 0.2110 O.3 1 UNK -0.3655 2 F 0.2060 -1.5420 0.6360 F 1 UNK -0.2186 3 C 0.2400 -0.4720 -0.2020 C.3 1 UNK 0.1868 4 H -0.7577 1.2187 -0.3753 H 1 UNK 0.2125 5 H1 1.2009 -0.0037 -0.1532 H 1 UNK 0.0924 6 H2 0.0638 -0.7852 -1.2098 H 1 UNK 0.0924 @BOND 1 3 1 1 2 3 2 1 3 1 4 1 4 3 5 1 5 3 6 1 @MOLECULE FDBF02697 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 F 1.6750 1.2530 -0.9050 F 1 UNK -0.1679 2 C 1.5900 0.1850 -0.0830 C.3 1 UNK 0.4176 3 F1 2.5780 -0.6710 -0.4200 F 1 UNK -0.1679 4 F2 1.8190 0.6120 1.1770 F 1 UNK -0.1679 5 F3 0.2060 -1.5420 0.6360 F 1 UNK -0.2397 6 C1 0.2400 -0.4720 -0.2020 C.3 1 UNK 0.1847 7 H 0.0844 -0.7973 -1.2094 H 1 UNK 0.0706 8 H1 -0.5305 0.2230 0.0592 H 1 UNK 0.0706 @BOND 1 1 2 1 2 3 2 1 3 6 2 1 4 6 5 1 5 2 4 1 6 6 7 1 7 6 8 1 @MOLECULE FDBF02698 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.7650 0.4460 0.2110 O.3 1 UNK -0.2908 2 F -2.9700 0.8150 0.5100 F 1 UNK -0.1782 3 C -2.0580 -0.1310 0.1780 C.3 1 UNK 0.3487 4 F1 -2.3150 -0.4950 -1.1020 F 1 UNK -0.1782 5 F2 0.2060 -1.5420 0.6360 F 1 UNK -0.2182 6 C1 0.2400 -0.4720 -0.2020 C.3 1 UNK 0.1950 7 H -2.1081 -0.9624 0.8497 H 1 UNK 0.1361 8 H1 1.2009 -0.0037 -0.1532 H 1 UNK 0.0928 9 H2 0.0638 -0.7852 -1.2098 H 1 UNK 0.0928 @BOND 1 4 3 1 2 6 1 1 3 6 5 1 4 3 1 1 5 3 2 1 6 3 7 1 7 6 8 1 8 6 9 1 @MOLECULE FDBF02699 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.7650 0.4460 0.2110 O.3 1 UNK -0.3568 2 F 1.6750 1.2530 -0.9050 F 1 UNK -0.1654 3 C 1.5900 0.1850 -0.0830 C.3 1 UNK 0.4458 4 F1 2.5780 -0.6710 -0.4200 F 1 UNK -0.1654 5 F2 1.8190 0.6120 1.1770 F 1 UNK -0.1654 6 F3 0.2060 -1.5420 0.6360 F 1 UNK -0.2050 7 C1 0.2400 -0.4720 -0.2020 C.3 1 UNK 0.2935 8 H -0.7577 1.2187 -0.3753 H 1 UNK 0.2130 9 H1 0.0707 -0.7745 -1.2143 H 1 UNK 0.1058 @BOND 1 2 3 1 2 4 3 1 3 7 3 1 4 7 1 1 5 7 6 1 6 3 5 1 7 1 8 1 8 7 9 1 @MOLECULE FDBF02700 22 22 0 0 0 SMALL GASTEIGER @ATOM 1 N 3.5330 -1.7740 -0.4980 N.4 1 UNK 0.2418 2 C 2.4700 -1.1560 0.3030 C.3 1 UNK 0.0564 3 C1 2.7960 0.3380 0.3490 C.3 1 UNK 0.0038 4 C2 4.0380 0.4850 -0.5290 C.3 1 UNK -0.0069 5 C3 4.6930 -0.8840 -0.4100 C.3 1 UNK -0.0312 6 C4 3.8490 -3.1330 -0.0800 C.3 1 UNK -0.0424 7 O 1.1340 -1.5750 -1.6270 O.2 1 UNK -0.2698 8 C5 1.1810 -1.4110 -0.4100 C.2 1 UNK 0.2588 9 N1 0.0980 -1.4130 0.4510 N.am 1 UNK -0.3247 10 H 3.2249 -1.8776 -1.4648 H 1 UNK 0.2038 11 H1 2.3946 -1.5418 1.2982 H 1 UNK 0.0950 12 H2 1.9847 0.9145 -0.0437 H 1 UNK 0.0327 13 H3 2.9588 0.6887 1.3467 H 1 UNK 0.0327 14 H4 3.7711 0.6986 -1.5429 H 1 UNK 0.0319 15 H5 4.6770 1.2898 -0.2308 H 1 UNK 0.0319 16 H6 5.1997 -0.9944 0.5259 H 1 UNK 0.0814 17 H7 5.4438 -1.0731 -1.1486 H 1 UNK 0.0814 18 H8 4.1857 -3.1246 0.9356 H 1 UNK 0.0778 19 H9 4.6195 -3.5293 -0.7079 H 1 UNK 0.0778 20 H10 2.9740 -3.7435 -0.1606 H 1 UNK 0.0778 21 H11 -0.8087 -1.5703 0.1012 H 1 UNK 0.1451 22 H12 0.2341 -1.2571 1.4135 H 1 UNK 0.1451 @BOND 1 7 8 2 2 4 5 1 3 4 3 1 4 1 5 1 5 1 6 1 6 1 2 1 7 8 2 1 8 8 9 am 9 2 3 1 10 1 10 1 11 2 11 1 12 3 12 1 13 3 13 1 14 4 14 1 15 4 15 1 16 5 16 1 17 5 17 1 18 6 18 1 19 6 19 1 20 6 20 1 21 9 21 1 22 9 22 1 @MOLECULE FDBF02701 11 10 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.2640 -1.6150 0.0080 C.3 1 UNK -0.0491 2 Cl -2.1530 -2.7250 2.3840 Cl 1 UNK -0.1223 3 C1 -1.8920 -2.8850 0.6180 C.3 1 UNK 0.0284 4 C2 -1.0600 -4.1370 0.3520 C.3 1 UNK -0.0491 5 H -1.1267 -1.7549 -1.0439 H 1 UNK 0.0244 6 H1 -0.3169 -1.4284 0.4696 H 1 UNK 0.0244 7 H2 -1.9128 -0.7807 0.1751 H 1 UNK 0.0244 8 H3 -2.8382 -2.9935 0.1304 H 1 UNK 0.0460 9 H4 -0.1095 -4.0427 0.8342 H 1 UNK 0.0244 10 H5 -0.9154 -4.2519 -0.7019 H 1 UNK 0.0244 11 H6 -1.5720 -4.9940 0.7373 H 1 UNK 0.0244 @BOND 1 1 3 1 2 4 3 1 3 3 2 1 4 1 5 1 5 1 6 1 6 1 7 1 7 3 8 1 8 4 9 1 9 4 10 1 10 4 11 1 @MOLECULE FDBF02702 25 25 0 0 0 SMALL GASTEIGER @ATOM 1 N 3.5330 -1.7740 -0.4980 N.4 1 UNK 0.2420 2 C 2.4700 -1.1560 0.3030 C.3 1 UNK 0.0566 3 C1 2.7960 0.3380 0.3490 C.3 1 UNK 0.0064 4 C2 4.0380 0.4850 -0.5290 C.3 1 UNK 0.0020 5 C3 4.6930 -0.8840 -0.4100 C.3 1 UNK -0.0286 6 C4 3.8490 -3.1330 -0.0800 C.3 1 UNK -0.0423 7 C5 4.9470 1.6270 -0.1070 C.3 1 UNK -0.0574 8 O 1.1340 -1.5750 -1.6270 O.2 1 UNK -0.2698 9 C6 1.1810 -1.4110 -0.4100 C.2 1 UNK 0.2588 10 N1 0.0980 -1.4130 0.4510 N.am 1 UNK -0.3247 11 H 3.2249 -1.8776 -1.4648 H 1 UNK 0.2039 12 H1 2.3946 -1.5418 1.2982 H 1 UNK 0.0950 13 H2 1.9847 0.9145 -0.0437 H 1 UNK 0.0329 14 H3 2.9588 0.6887 1.3467 H 1 UNK 0.0329 15 H4 3.8038 0.7497 -1.5389 H 1 UNK 0.0352 16 H5 5.1997 -0.9944 0.5259 H 1 UNK 0.0817 17 H6 5.4438 -1.0731 -1.1486 H 1 UNK 0.0817 18 H7 4.1857 -3.1246 0.9356 H 1 UNK 0.0778 19 H8 4.6195 -3.5293 -0.7079 H 1 UNK 0.0778 20 H9 2.9740 -3.7435 -0.1606 H 1 UNK 0.0778 21 H10 5.2583 1.4794 0.9060 H 1 UNK 0.0234 22 H11 4.4165 2.5529 -0.1858 H 1 UNK 0.0234 23 H12 5.8063 1.6529 -0.7440 H 1 UNK 0.0234 24 H13 -0.8087 -1.5703 0.1012 H 1 UNK 0.1451 25 H14 0.2341 -1.2571 1.4135 H 1 UNK 0.1451 @BOND 1 8 9 2 2 4 5 1 3 4 7 1 4 4 3 1 5 1 5 1 6 1 6 1 7 1 2 1 8 9 2 1 9 9 10 am 10 2 3 1 11 1 11 1 12 2 12 1 13 3 13 1 14 3 14 1 15 4 15 1 16 5 16 1 17 5 17 1 18 6 18 1 19 6 19 1 20 6 20 1 21 7 21 1 22 7 22 1 23 7 23 1 24 10 24 1 25 10 25 1 @MOLECULE FDBF02703 27 27 0 0 0 SMALL GASTEIGER @ATOM 1 N 3.5330 -1.7740 -0.4980 N.4 1 UNK 0.2333 2 C 2.4700 -1.1560 0.3030 C.3 1 UNK -0.0317 3 C1 2.7960 0.3380 0.3490 C.3 1 UNK -0.0049 4 C2 4.0380 0.4850 -0.5290 C.3 1 UNK 0.0040 5 C3 4.6930 -0.8840 -0.4100 C.3 1 UNK -0.0291 6 C4 3.8490 -3.1330 -0.0800 C.3 1 UNK -0.0431 7 C5 4.2110 2.9660 -0.1260 C.3 1 UNK -0.0555 8 C6 5.1280 4.1120 0.2690 C.3 1 UNK -0.0653 9 C7 4.9470 1.6270 -0.1070 C.3 1 UNK -0.0455 10 H 3.2249 -1.8776 -1.4648 H 1 UNK 0.2031 11 H1 2.4622 -1.5660 1.2913 H 1 UNK 0.0814 12 H2 1.5038 -1.3349 -0.1206 H 1 UNK 0.0814 13 H3 1.9847 0.9145 -0.0437 H 1 UNK 0.0321 14 H4 2.9588 0.6887 1.3467 H 1 UNK 0.0321 15 H5 3.8038 0.7497 -1.5389 H 1 UNK 0.0354 16 H6 5.1997 -0.9944 0.5259 H 1 UNK 0.0817 17 H7 5.4438 -1.0731 -1.1486 H 1 UNK 0.0817 18 H8 4.1857 -3.1246 0.9356 H 1 UNK 0.0777 19 H9 4.6195 -3.5293 -0.7079 H 1 UNK 0.0777 20 H10 2.9740 -3.7435 -0.1606 H 1 UNK 0.0777 21 H11 3.3927 2.9226 0.5620 H 1 UNK 0.0263 22 H12 3.8626 3.1432 -1.1220 H 1 UNK 0.0263 23 H13 5.4882 3.9539 1.2641 H 1 UNK 0.0230 24 H14 4.5854 5.0333 0.2283 H 1 UNK 0.0230 25 H15 5.9560 4.1556 -0.4073 H 1 UNK 0.0230 26 H16 5.7773 1.6772 -0.7801 H 1 UNK 0.0270 27 H17 5.2778 1.4403 0.8933 H 1 UNK 0.0270 @BOND 1 4 5 1 2 4 9 1 3 4 3 1 4 1 5 1 5 1 6 1 6 1 2 1 7 7 9 1 8 7 8 1 9 2 3 1 10 1 10 1 11 2 11 1 12 2 12 1 13 3 13 1 14 3 14 1 15 4 15 1 16 5 16 1 17 5 17 1 18 6 18 1 19 6 19 1 20 6 20 1 21 7 21 1 22 7 22 1 23 8 23 1 24 8 24 1 25 8 25 1 26 9 26 1 27 9 27 1 @MOLECULE FDBF02704 25 25 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.2640 -1.6150 0.0080 C.3 1 UNK 0.0002 2 N 3.5330 -1.7740 -0.4980 N.4 1 UNK 0.2418 3 C1 2.4700 -1.1560 0.3030 C.3 1 UNK 0.0566 4 C2 2.7960 0.3380 0.3490 C.3 1 UNK 0.0038 5 C3 4.0380 0.4850 -0.5290 C.3 1 UNK -0.0069 6 C4 4.6930 -0.8840 -0.4100 C.3 1 UNK -0.0312 7 C5 3.8490 -3.1330 -0.0800 C.3 1 UNK -0.0424 8 O 1.1340 -1.5750 -1.6270 O.2 1 UNK -0.2696 9 C6 1.1810 -1.4110 -0.4100 C.2 1 UNK 0.2611 10 N1 0.0980 -1.4130 0.4510 N.am 1 UNK -0.3138 11 H -1.9227 -1.5746 0.8502 H 1 UNK 0.0426 12 H1 -1.3473 -2.5715 -0.4643 H 1 UNK 0.0426 13 H2 -1.5296 -0.8484 -0.6896 H 1 UNK 0.0426 14 H3 3.2249 -1.8776 -1.4648 H 1 UNK 0.2038 15 H4 2.3946 -1.5418 1.2982 H 1 UNK 0.0950 16 H5 1.9847 0.9145 -0.0437 H 1 UNK 0.0327 17 H6 2.9588 0.6887 1.3467 H 1 UNK 0.0327 18 H7 3.7711 0.6986 -1.5429 H 1 UNK 0.0319 19 H8 4.6770 1.2898 -0.2308 H 1 UNK 0.0319 20 H9 5.1997 -0.9944 0.5259 H 1 UNK 0.0814 21 H10 5.4438 -1.0731 -1.1486 H 1 UNK 0.0814 22 H11 4.1857 -3.1246 0.9356 H 1 UNK 0.0778 23 H12 4.6195 -3.5293 -0.7079 H 1 UNK 0.0778 24 H13 2.9740 -3.7435 -0.1606 H 1 UNK 0.0778 25 H14 0.2623 -1.2701 1.4111 H 1 UNK 0.1485 @BOND 1 8 9 2 2 5 6 1 3 5 4 1 4 2 6 1 5 2 7 1 6 2 3 1 7 9 3 1 8 9 10 am 9 1 10 1 10 3 4 1 11 1 11 1 12 1 12 1 13 1 13 1 14 2 14 1 15 3 15 1 16 4 16 1 17 4 17 1 18 5 18 1 19 5 19 1 20 6 20 1 21 6 21 1 22 7 22 1 23 7 23 1 24 7 24 1 25 10 25 1 @MOLECULE FDBF02705 15 14 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.2640 -1.6150 0.0080 C.3 1 UNK 0.0274 2 Cl -2.1530 -2.7250 2.3840 Cl 1 UNK -0.1204 3 C1 -1.8920 -2.8850 0.6180 C.3 1 UNK 0.0466 4 C2 -1.0600 -4.1370 0.3520 C.3 1 UNK -0.0474 5 O 1.1340 -1.5750 -1.6270 O.2 1 UNK -0.2795 6 C3 1.1810 -1.4110 -0.4100 C.2 1 UNK 0.2000 7 N 0.0980 -1.4130 0.4510 N.am 1 UNK -0.3165 8 H -1.2699 -1.7055 -1.0582 H 1 UNK 0.0476 9 H1 -1.8427 -0.7747 0.3303 H 1 UNK 0.0476 10 H2 -2.8382 -2.9935 0.1304 H 1 UNK 0.0478 11 H3 -0.1095 -4.0427 0.8342 H 1 UNK 0.0244 12 H4 -0.9154 -4.2519 -0.7019 H 1 UNK 0.0244 13 H5 -1.5720 -4.9940 0.7373 H 1 UNK 0.0244 14 H6 2.1123 -1.2580 0.0074 H 1 UNK 0.1251 15 H7 0.2623 -1.2701 1.4111 H 1 UNK 0.1485 @BOND 1 5 6 2 2 6 7 am 3 1 7 1 4 1 3 1 5 4 3 1 6 3 2 1 7 1 8 1 8 1 9 1 9 3 10 1 10 4 11 1 11 4 12 1 12 4 13 1 13 6 14 1 14 7 15 1 @MOLECULE FDBF02706 28 28 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.2640 -1.6150 0.0080 C.3 1 UNK 0.0002 2 N 3.5330 -1.7740 -0.4980 N.4 1 UNK 0.2420 3 C1 2.4700 -1.1560 0.3030 C.3 1 UNK 0.0568 4 C2 2.7960 0.3380 0.3490 C.3 1 UNK 0.0064 5 C3 4.0380 0.4850 -0.5290 C.3 1 UNK 0.0020 6 C4 4.6930 -0.8840 -0.4100 C.3 1 UNK -0.0286 7 C5 3.8490 -3.1330 -0.0800 C.3 1 UNK -0.0423 8 C6 4.9470 1.6270 -0.1070 C.3 1 UNK -0.0574 9 O 1.1340 -1.5750 -1.6270 O.2 1 UNK -0.2696 10 C7 1.1810 -1.4110 -0.4100 C.2 1 UNK 0.2611 11 N1 0.0980 -1.4130 0.4510 N.am 1 UNK -0.3138 12 H -1.9227 -1.5746 0.8502 H 1 UNK 0.0426 13 H1 -1.3473 -2.5715 -0.4643 H 1 UNK 0.0426 14 H2 -1.5296 -0.8484 -0.6896 H 1 UNK 0.0426 15 H3 3.2249 -1.8776 -1.4648 H 1 UNK 0.2039 16 H4 2.3946 -1.5418 1.2982 H 1 UNK 0.0950 17 H5 1.9847 0.9145 -0.0437 H 1 UNK 0.0329 18 H6 2.9588 0.6887 1.3467 H 1 UNK 0.0329 19 H7 3.8038 0.7497 -1.5389 H 1 UNK 0.0352 20 H8 5.1997 -0.9944 0.5259 H 1 UNK 0.0817 21 H9 5.4438 -1.0731 -1.1486 H 1 UNK 0.0817 22 H10 4.1857 -3.1246 0.9356 H 1 UNK 0.0778 23 H11 4.6195 -3.5293 -0.7079 H 1 UNK 0.0778 24 H12 2.9740 -3.7435 -0.1606 H 1 UNK 0.0778 25 H13 5.2583 1.4794 0.9060 H 1 UNK 0.0234 26 H14 4.4165 2.5529 -0.1858 H 1 UNK 0.0234 27 H15 5.8063 1.6529 -0.7440 H 1 UNK 0.0234 28 H16 0.2623 -1.2701 1.4111 H 1 UNK 0.1485 @BOND 1 9 10 2 2 5 6 1 3 5 8 1 4 5 4 1 5 2 6 1 6 2 7 1 7 2 3 1 8 10 3 1 9 10 11 am 10 1 11 1 11 3 4 1 12 1 12 1 13 1 13 1 14 1 14 1 15 2 15 1 16 3 16 1 17 4 17 1 18 4 18 1 19 5 19 1 20 6 20 1 21 6 21 1 22 7 22 1 23 7 23 1 24 7 24 1 25 8 25 1 26 8 26 1 27 8 27 1 28 11 28 1 @MOLECULE FDBF02707 31 31 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.2640 -1.6150 0.0080 C.3 1 UNK 0.0278 2 N 3.5330 -1.7740 -0.4980 N.4 1 UNK 0.2418 3 C1 2.4700 -1.1560 0.3030 C.3 1 UNK 0.0566 4 C2 2.7960 0.3380 0.3490 C.3 1 UNK 0.0038 5 C3 4.0380 0.4850 -0.5290 C.3 1 UNK -0.0069 6 C4 4.6930 -0.8840 -0.4100 C.3 1 UNK -0.0312 7 C5 3.8490 -3.1330 -0.0800 C.3 1 UNK -0.0424 8 Cl -2.1530 -2.7250 2.3840 Cl 1 UNK -0.1204 9 C6 -1.8920 -2.8850 0.6180 C.3 1 UNK 0.0466 10 C7 -1.0600 -4.1370 0.3520 C.3 1 UNK -0.0474 11 O 1.1340 -1.5750 -1.6270 O.2 1 UNK -0.2696 12 C8 1.1810 -1.4110 -0.4100 C.2 1 UNK 0.2613 13 N1 0.0980 -1.4130 0.4510 N.am 1 UNK -0.3093 14 H -1.2699 -1.7055 -1.0582 H 1 UNK 0.0476 15 H1 -1.8427 -0.7747 0.3303 H 1 UNK 0.0476 16 H2 3.2249 -1.8776 -1.4648 H 1 UNK 0.2038 17 H3 2.3946 -1.5418 1.2982 H 1 UNK 0.0950 18 H4 1.9847 0.9145 -0.0437 H 1 UNK 0.0327 19 H5 2.9588 0.6887 1.3467 H 1 UNK 0.0327 20 H6 3.7711 0.6986 -1.5429 H 1 UNK 0.0319 21 H7 4.6770 1.2898 -0.2308 H 1 UNK 0.0319 22 H8 5.1997 -0.9944 0.5259 H 1 UNK 0.0814 23 H9 5.4438 -1.0731 -1.1486 H 1 UNK 0.0814 24 H10 4.1857 -3.1246 0.9356 H 1 UNK 0.0778 25 H11 4.6195 -3.5293 -0.7079 H 1 UNK 0.0778 26 H12 2.9740 -3.7435 -0.1606 H 1 UNK 0.0778 27 H13 -2.8382 -2.9935 0.1304 H 1 UNK 0.0478 28 H14 -0.1095 -4.0427 0.8342 H 1 UNK 0.0244 29 H15 -0.9154 -4.2519 -0.7019 H 1 UNK 0.0244 30 H16 -1.5720 -4.9940 0.7373 H 1 UNK 0.0244 31 H17 0.2623 -1.2701 1.4111 H 1 UNK 0.1489 @BOND 1 11 12 2 2 5 6 1 3 5 4 1 4 2 6 1 5 2 7 1 6 2 3 1 7 12 3 1 8 12 13 am 9 1 13 1 10 1 9 1 11 3 4 1 12 10 9 1 13 9 8 1 14 1 14 1 15 1 15 1 16 2 16 1 17 3 17 1 18 4 18 1 19 4 19 1 20 5 20 1 21 5 21 1 22 6 22 1 23 6 23 1 24 7 24 1 25 7 25 1 26 7 26 1 27 9 27 1 28 10 28 1 29 10 29 1 30 10 30 1 31 13 31 1 @MOLECULE FDBF02708 31 31 0 0 0 SMALL GASTEIGER @ATOM 1 N 3.5330 -1.7740 -0.4980 N.4 1 UNK 0.2420 2 C 2.4700 -1.1560 0.3030 C.3 1 UNK 0.0566 3 C1 2.7960 0.3380 0.3490 C.3 1 UNK 0.0066 4 C2 4.0380 0.4850 -0.5290 C.3 1 UNK 0.0048 5 C3 4.6930 -0.8840 -0.4100 C.3 1 UNK -0.0283 6 C4 3.8490 -3.1330 -0.0800 C.3 1 UNK -0.0423 7 C5 4.2110 2.9660 -0.1260 C.3 1 UNK -0.0555 8 C6 5.1280 4.1120 0.2690 C.3 1 UNK -0.0653 9 C7 4.9470 1.6270 -0.1070 C.3 1 UNK -0.0454 10 O 1.1340 -1.5750 -1.6270 O.2 1 UNK -0.2698 11 C8 1.1810 -1.4110 -0.4100 C.2 1 UNK 0.2588 12 N1 0.0980 -1.4130 0.4510 N.am 1 UNK -0.3247 13 H 3.2249 -1.8776 -1.4648 H 1 UNK 0.2039 14 H1 2.3946 -1.5418 1.2982 H 1 UNK 0.0950 15 H2 1.9847 0.9145 -0.0437 H 1 UNK 0.0329 16 H3 2.9588 0.6887 1.3467 H 1 UNK 0.0329 17 H4 3.8038 0.7497 -1.5389 H 1 UNK 0.0354 18 H5 5.1997 -0.9944 0.5259 H 1 UNK 0.0817 19 H6 5.4438 -1.0731 -1.1486 H 1 UNK 0.0817 20 H7 4.1857 -3.1246 0.9356 H 1 UNK 0.0778 21 H8 4.6195 -3.5293 -0.7079 H 1 UNK 0.0778 22 H9 2.9740 -3.7435 -0.1606 H 1 UNK 0.0778 23 H10 3.3927 2.9226 0.5620 H 1 UNK 0.0263 24 H11 3.8626 3.1432 -1.1220 H 1 UNK 0.0263 25 H12 5.4882 3.9539 1.2641 H 1 UNK 0.0230 26 H13 4.5854 5.0333 0.2283 H 1 UNK 0.0230 27 H14 5.9560 4.1556 -0.4073 H 1 UNK 0.0230 28 H15 5.7773 1.6772 -0.7801 H 1 UNK 0.0270 29 H16 5.2778 1.4403 0.8933 H 1 UNK 0.0270 30 H17 -0.8087 -1.5703 0.1012 H 1 UNK 0.1451 31 H18 0.2341 -1.2571 1.4135 H 1 UNK 0.1451 @BOND 1 10 11 2 2 4 5 1 3 4 9 1 4 4 3 1 5 1 5 1 6 1 6 1 7 1 2 1 8 11 2 1 9 11 12 am 10 7 9 1 11 7 8 1 12 2 3 1 13 1 13 1 14 2 14 1 15 3 15 1 16 3 16 1 17 4 17 1 18 5 18 1 19 5 19 1 20 6 20 1 21 6 21 1 22 6 22 1 23 7 23 1 24 7 24 1 25 8 25 1 26 8 26 1 27 8 27 1 28 9 28 1 29 9 29 1 30 12 30 1 31 12 31 1 @MOLECULE FDBF02709 34 34 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.2640 -1.6150 0.0080 C.3 1 UNK 0.0278 2 N 3.5330 -1.7740 -0.4980 N.4 1 UNK 0.2420 3 C1 2.4700 -1.1560 0.3030 C.3 1 UNK 0.0568 4 C2 2.7960 0.3380 0.3490 C.3 1 UNK 0.0064 5 C3 4.0380 0.4850 -0.5290 C.3 1 UNK 0.0020 6 C4 4.6930 -0.8840 -0.4100 C.3 1 UNK -0.0286 7 C5 3.8490 -3.1330 -0.0800 C.3 1 UNK -0.0423 8 C6 4.9470 1.6270 -0.1070 C.3 1 UNK -0.0574 9 Cl -2.1530 -2.7250 2.3840 Cl 1 UNK -0.1204 10 C7 -1.8920 -2.8850 0.6180 C.3 1 UNK 0.0466 11 C8 -1.0600 -4.1370 0.3520 C.3 1 UNK -0.0474 12 O 1.1340 -1.5750 -1.6270 O.2 1 UNK -0.2696 13 C9 1.1810 -1.4110 -0.4100 C.2 1 UNK 0.2613 14 N1 0.0980 -1.4130 0.4510 N.am 1 UNK -0.3093 15 H -1.2699 -1.7055 -1.0582 H 1 UNK 0.0476 16 H1 -1.8427 -0.7747 0.3303 H 1 UNK 0.0476 17 H2 3.2249 -1.8776 -1.4648 H 1 UNK 0.2039 18 H3 2.3946 -1.5418 1.2982 H 1 UNK 0.0950 19 H4 1.9847 0.9145 -0.0437 H 1 UNK 0.0329 20 H5 2.9588 0.6887 1.3467 H 1 UNK 0.0329 21 H6 3.8038 0.7497 -1.5389 H 1 UNK 0.0352 22 H7 5.1997 -0.9944 0.5259 H 1 UNK 0.0817 23 H8 5.4438 -1.0731 -1.1486 H 1 UNK 0.0817 24 H9 4.1857 -3.1246 0.9356 H 1 UNK 0.0778 25 H10 4.6195 -3.5293 -0.7079 H 1 UNK 0.0778 26 H11 2.9740 -3.7435 -0.1606 H 1 UNK 0.0778 27 H12 5.2583 1.4794 0.9060 H 1 UNK 0.0234 28 H13 4.4165 2.5529 -0.1858 H 1 UNK 0.0234 29 H14 5.8063 1.6529 -0.7440 H 1 UNK 0.0234 30 H15 -2.8382 -2.9935 0.1304 H 1 UNK 0.0478 31 H16 -0.1095 -4.0427 0.8342 H 1 UNK 0.0244 32 H17 -0.9154 -4.2519 -0.7019 H 1 UNK 0.0244 33 H18 -1.5720 -4.9940 0.7373 H 1 UNK 0.0244 34 H19 0.2623 -1.2701 1.4111 H 1 UNK 0.1489 @BOND 1 12 13 2 2 5 6 1 3 5 8 1 4 5 4 1 5 2 6 1 6 2 7 1 7 2 3 1 8 13 3 1 9 13 14 am 10 1 14 1 11 1 10 1 12 3 4 1 13 11 10 1 14 10 9 1 15 1 15 1 16 1 16 1 17 2 17 1 18 3 18 1 19 4 19 1 20 4 20 1 21 5 21 1 22 6 22 1 23 6 23 1 24 7 24 1 25 7 25 1 26 7 26 1 27 8 27 1 28 8 28 1 29 8 29 1 30 10 30 1 31 11 31 1 32 11 32 1 33 11 33 1 34 14 34 1 @MOLECULE FDBF02710 34 34 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.2640 -1.6150 0.0080 C.3 1 UNK 0.0002 2 N 3.5330 -1.7740 -0.4980 N.4 1 UNK 0.2420 3 C1 2.4700 -1.1560 0.3030 C.3 1 UNK 0.0568 4 C2 2.7960 0.3380 0.3490 C.3 1 UNK 0.0066 5 C3 4.0380 0.4850 -0.5290 C.3 1 UNK 0.0048 6 C4 4.6930 -0.8840 -0.4100 C.3 1 UNK -0.0283 7 C5 3.8490 -3.1330 -0.0800 C.3 1 UNK -0.0423 8 C6 4.2110 2.9660 -0.1260 C.3 1 UNK -0.0555 9 C7 5.1280 4.1120 0.2690 C.3 1 UNK -0.0653 10 C8 4.9470 1.6270 -0.1070 C.3 1 UNK -0.0454 11 O 1.1340 -1.5750 -1.6270 O.2 1 UNK -0.2696 12 C9 1.1810 -1.4110 -0.4100 C.2 1 UNK 0.2611 13 N1 0.0980 -1.4130 0.4510 N.am 1 UNK -0.3138 14 H -1.9227 -1.5746 0.8502 H 1 UNK 0.0426 15 H1 -1.3473 -2.5715 -0.4643 H 1 UNK 0.0426 16 H2 -1.5296 -0.8484 -0.6896 H 1 UNK 0.0426 17 H3 3.2249 -1.8776 -1.4648 H 1 UNK 0.2039 18 H4 2.3946 -1.5418 1.2982 H 1 UNK 0.0950 19 H5 1.9847 0.9145 -0.0437 H 1 UNK 0.0329 20 H6 2.9588 0.6887 1.3467 H 1 UNK 0.0329 21 H7 3.8038 0.7497 -1.5389 H 1 UNK 0.0354 22 H8 5.1997 -0.9944 0.5259 H 1 UNK 0.0817 23 H9 5.4438 -1.0731 -1.1486 H 1 UNK 0.0817 24 H10 4.1857 -3.1246 0.9356 H 1 UNK 0.0778 25 H11 4.6195 -3.5293 -0.7079 H 1 UNK 0.0778 26 H12 2.9740 -3.7435 -0.1606 H 1 UNK 0.0778 27 H13 3.3927 2.9226 0.5620 H 1 UNK 0.0263 28 H14 3.8626 3.1432 -1.1220 H 1 UNK 0.0263 29 H15 5.4882 3.9539 1.2641 H 1 UNK 0.0230 30 H16 4.5854 5.0333 0.2283 H 1 UNK 0.0230 31 H17 5.9560 4.1556 -0.4073 H 1 UNK 0.0230 32 H18 5.7773 1.6772 -0.7801 H 1 UNK 0.0270 33 H19 5.2778 1.4403 0.8933 H 1 UNK 0.0270 34 H20 0.2623 -1.2701 1.4111 H 1 UNK 0.1485 @BOND 1 11 12 2 2 5 6 1 3 5 10 1 4 5 4 1 5 2 6 1 6 2 7 1 7 2 3 1 8 12 3 1 9 12 13 am 10 8 10 1 11 8 9 1 12 1 13 1 13 3 4 1 14 1 14 1 15 1 15 1 16 1 16 1 17 2 17 1 18 3 18 1 19 4 19 1 20 4 20 1 21 5 21 1 22 6 22 1 23 6 23 1 24 7 24 1 25 7 25 1 26 7 26 1 27 8 27 1 28 8 28 1 29 9 29 1 30 9 30 1 31 9 31 1 32 10 32 1 33 10 33 1 34 13 34 1 @MOLECULE FDBF02711 24 24 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.4710 0.1020 -0.1300 C.3 1 UNK -0.0232 2 C1 2.0140 -1.2200 -0.7460 C.3 1 UNK -0.0214 3 C2 1.5070 0.6120 0.9570 C.3 1 UNK 0.0152 4 N 3.8030 -0.0960 0.4510 N.4 1 UNK 0.2208 5 C3 0.1130 0.8870 0.4480 C.ar 1 UNK -0.0421 6 C4 -0.8310 -0.1280 0.4710 C.ar 1 UNK -0.0584 7 C5 -2.1200 0.1270 0.0020 C.ar 1 UNK -0.0615 8 C6 -2.4470 1.3930 -0.4850 C.ar 1 UNK -0.0617 9 C7 -1.4860 2.4040 -0.5020 C.ar 1 UNK -0.0615 10 C8 -0.1980 2.1490 -0.0330 C.ar 1 UNK -0.0584 11 H 2.4896 0.8416 -0.9031 H 1 UNK 0.0850 12 H1 1.9879 -1.9760 0.0108 H 1 UNK 0.0284 13 H2 2.6979 -1.5099 -1.5162 H 1 UNK 0.0284 14 H3 1.0363 -1.0997 -1.1639 H 1 UNK 0.0284 15 H4 1.9040 1.5191 1.3626 H 1 UNK 0.0368 16 H5 1.4257 -0.1613 1.6920 H 1 UNK 0.0368 17 H6 3.7528 -0.8048 1.1828 H 1 UNK 0.1997 18 H7 4.1337 0.7823 0.8505 H 1 UNK 0.1997 19 H8 4.4489 -0.4033 -0.2762 H 1 UNK 0.1997 20 H9 -0.5828 -1.0626 0.8314 H 1 UNK 0.0620 21 H10 -2.8314 -0.6205 0.0153 H 1 UNK 0.0618 22 H11 -3.4002 1.5815 -0.8328 H 1 UNK 0.0618 23 H12 -1.7283 3.3405 -0.8616 H 1 UNK 0.0618 24 H13 0.5171 2.8930 -0.0439 H 1 UNK 0.0620 @BOND 1 2 1 1 2 9 8 ar 3 9 10 ar 4 8 7 ar 5 1 4 1 6 1 3 1 7 10 5 ar 8 7 6 ar 9 5 6 ar 10 5 3 1 11 1 11 1 12 2 12 1 13 2 13 1 14 2 14 1 15 3 15 1 16 3 16 1 17 4 17 1 18 4 18 1 19 4 19 1 20 6 20 1 21 7 21 1 22 8 22 1 23 9 23 1 24 10 24 1 @MOLECULE FDBF02713 17 17 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.9620 1.3890 0.7220 O.3 1 UNK -0.5068 2 C 0.6700 1.0810 0.4120 C.ar 1 UNK 0.1170 3 C1 0.2390 1.0560 -0.9140 C.ar 1 UNK -0.0184 4 C2 -1.0860 0.7380 -1.2110 C.ar 1 UNK -0.0370 5 C3 -1.9800 0.4440 -0.1810 C.ar 1 UNK 0.0334 6 C4 -1.5480 0.4690 1.1450 C.ar 1 UNK -0.0370 7 C5 -0.2230 0.7870 1.4420 C.ar 1 UNK -0.0184 8 O1 -4.2580 -0.2760 1.6360 O.2 1 UNK -0.2792 9 C6 -4.3420 -0.1970 0.4150 C.2 1 UNK 0.2041 10 N -3.3250 0.1200 -0.4810 N.am 1 UNK -0.2881 11 H 2.5726 1.5886 0.0399 H 1 UNK 0.2921 12 H1 0.9007 1.2729 -1.6757 H 1 UNK 0.0655 13 H2 -1.4051 0.7202 -2.1923 H 1 UNK 0.0637 14 H3 -2.2094 0.2520 1.9069 H 1 UNK 0.0637 15 H4 0.0964 0.8047 2.4232 H 1 UNK 0.0655 16 H5 -5.2704 -0.3867 0.0062 H 1 UNK 0.1255 17 H6 -3.5696 0.1187 -1.4346 H 1 UNK 0.1545 @BOND 1 4 3 ar 2 4 5 ar 3 3 2 ar 4 10 5 1 5 10 9 am 6 5 6 ar 7 2 1 1 8 2 7 ar 9 9 8 2 10 6 7 ar 11 1 11 1 12 3 12 1 13 4 13 1 14 6 14 1 15 7 15 1 16 9 16 1 17 10 17 1 @MOLECULE FDBF02714 21 21 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.6700 1.0810 0.4120 C.ar 1 UNK -0.0512 2 C1 0.2390 1.0560 -0.9140 C.ar 1 UNK 0.0189 3 C2 -1.0860 0.7380 -1.2110 C.ar 1 UNK -0.0300 4 C3 -1.9800 0.4440 -0.1810 C.ar 1 UNK 0.0338 5 C4 -1.5480 0.4690 1.1450 C.ar 1 UNK -0.0404 6 C5 -0.2230 0.7870 1.4420 C.ar 1 UNK -0.0593 7 O 2.1120 2.1440 -1.8480 O.2 1 UNK -0.2924 8 C6 1.1560 1.3600 -2.0040 C.2 1 UNK 0.1602 9 C7 0.9610 0.7180 -3.3720 C.3 1 UNK -0.0014 10 O1 -4.2580 -0.2760 1.6360 O.2 1 UNK -0.2792 11 C8 -4.3420 -0.1970 0.4150 C.2 1 UNK 0.2041 12 N -3.3250 0.1200 -0.4810 N.am 1 UNK -0.2881 13 H 1.6504 1.3172 0.6312 H 1 UNK 0.0625 14 H1 -1.4051 0.7202 -2.1923 H 1 UNK 0.0643 15 H2 -2.2094 0.2520 1.9069 H 1 UNK 0.0636 16 H3 0.0964 0.8047 2.4232 H 1 UNK 0.0618 17 H4 1.7256 1.0590 -4.0383 H 1 UNK 0.0309 18 H5 0.0019 0.9904 -3.7604 H 1 UNK 0.0309 19 H6 1.0185 -0.3463 -3.2780 H 1 UNK 0.0309 20 H7 -5.2704 -0.3867 0.0062 H 1 UNK 0.1255 21 H8 -3.5696 0.1187 -1.4346 H 1 UNK 0.1545 @BOND 1 9 8 1 2 8 7 2 3 8 2 1 4 3 2 ar 5 3 4 ar 6 2 1 ar 7 12 4 1 8 12 11 am 9 4 5 ar 10 1 6 ar 11 11 10 2 12 5 6 ar 13 1 13 1 14 3 14 1 15 5 15 1 16 6 16 1 17 9 17 1 18 9 18 1 19 9 19 1 20 11 20 1 21 12 21 1 @MOLECULE FDBF02715 24 24 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.6700 1.0810 0.4120 C.ar 1 UNK -0.0512 2 C1 0.2390 1.0560 -0.9140 C.ar 1 UNK 0.0189 3 C2 -1.0860 0.7380 -1.2110 C.ar 1 UNK -0.0300 4 C3 -1.9800 0.4440 -0.1810 C.ar 1 UNK 0.0340 5 C4 -1.5480 0.4690 1.1450 C.ar 1 UNK -0.0404 6 C5 -0.2230 0.7870 1.4420 C.ar 1 UNK -0.0593 7 C6 -5.6410 -0.4810 -0.3290 C.3 1 UNK 0.0125 8 O -4.2580 -0.2760 1.6360 O.2 1 UNK -0.2758 9 C7 -4.3420 -0.1970 0.4150 C.2 1 UNK 0.2141 10 N -3.3250 0.1200 -0.4810 N.am 1 UNK -0.2857 11 O1 2.1120 2.1440 -1.8480 O.2 1 UNK -0.2924 12 C8 1.1560 1.3600 -2.0040 C.2 1 UNK 0.1602 13 C9 0.9610 0.7180 -3.3720 C.3 1 UNK -0.0014 14 H 1.6504 1.3172 0.6312 H 1 UNK 0.0625 15 H1 -1.4051 0.7202 -2.1923 H 1 UNK 0.0643 16 H2 -2.2094 0.2520 1.9069 H 1 UNK 0.0636 17 H3 0.0964 0.8047 2.4232 H 1 UNK 0.0618 18 H4 -5.4856 -0.3524 -1.3798 H 1 UNK 0.0323 19 H5 -6.3988 0.1965 0.0050 H 1 UNK 0.0323 20 H6 -5.9508 -1.4866 -0.1347 H 1 UNK 0.0323 21 H7 -3.5696 0.1187 -1.4346 H 1 UNK 0.1548 22 H8 1.7256 1.0590 -4.0383 H 1 UNK 0.0309 23 H9 0.0019 0.9904 -3.7604 H 1 UNK 0.0309 24 H10 1.0185 -0.3463 -3.2780 H 1 UNK 0.0309 @BOND 1 13 12 1 2 12 11 2 3 12 2 1 4 3 2 ar 5 3 4 ar 6 2 1 ar 7 10 4 1 8 10 9 am 9 7 9 1 10 4 5 ar 11 1 6 ar 12 9 8 2 13 5 6 ar 14 1 14 1 15 3 15 1 16 5 16 1 17 6 17 1 18 7 18 1 19 7 19 1 20 7 20 1 21 10 21 1 22 13 22 1 23 13 23 1 24 13 24 1 @MOLECULE FDBF02716 25 25 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.6700 1.0810 0.4120 C.ar 1 UNK -0.0616 2 C1 0.2390 1.0560 -0.9140 C.ar 1 UNK -0.0600 3 C2 -1.0860 0.7380 -1.2110 C.ar 1 UNK -0.0405 4 C3 -1.9800 0.4440 -0.1810 C.ar 1 UNK 0.0334 5 C4 -1.5480 0.4690 1.1450 C.ar 1 UNK -0.0405 6 C5 -0.2230 0.7870 1.4420 C.ar 1 UNK -0.0600 7 C6 -5.6410 -0.4810 -0.3290 C.3 1 UNK 0.0240 8 C7 -6.8120 -0.8380 0.5850 C.3 1 UNK -0.0476 9 C8 -8.0930 -1.1150 -0.1890 C.3 1 UNK -0.0648 10 O -4.2580 -0.2760 1.6360 O.2 1 UNK -0.2755 11 C9 -4.3420 -0.1970 0.4150 C.2 1 UNK 0.2172 12 N -3.3250 0.1200 -0.4810 N.am 1 UNK -0.2855 13 H 1.6504 1.3172 0.6312 H 1 UNK 0.0618 14 H1 0.9007 1.2729 -1.6757 H 1 UNK 0.0618 15 H2 -1.4051 0.7202 -2.1923 H 1 UNK 0.0636 16 H3 -2.2094 0.2520 1.9069 H 1 UNK 0.0636 17 H4 0.0964 0.8047 2.4232 H 1 UNK 0.0618 18 H5 -5.4742 -1.2992 -0.9981 H 1 UNK 0.0358 19 H6 -5.9094 0.4196 -0.8406 H 1 UNK 0.0358 20 H7 -6.9856 -0.0218 1.2548 H 1 UNK 0.0267 21 H8 -6.5515 -1.7317 1.1126 H 1 UNK 0.0267 22 H9 -8.3804 -0.2371 -0.7290 H 1 UNK 0.0230 23 H10 -8.8713 -1.3843 0.4941 H 1 UNK 0.0230 24 H11 -7.9278 -1.9183 -0.8762 H 1 UNK 0.0230 25 H12 -3.5696 0.1187 -1.4346 H 1 UNK 0.1548 @BOND 1 3 2 ar 2 3 4 ar 3 2 1 ar 4 12 4 1 5 12 11 am 6 7 11 1 7 7 8 1 8 9 8 1 9 4 5 ar 10 1 6 ar 11 11 10 2 12 5 6 ar 13 1 13 1 14 2 14 1 15 3 15 1 16 5 16 1 17 6 17 1 18 7 18 1 19 7 19 1 20 8 20 1 21 8 21 1 22 9 22 1 23 9 23 1 24 9 24 1 25 12 25 1 @MOLECULE FDBF02717 20 20 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.9620 1.3890 0.7220 O.3 1 UNK -0.4951 2 C 2.5050 0.7940 1.8980 C.3 1 UNK 0.0788 3 C1 0.6700 1.0810 0.4120 C.ar 1 UNK 0.1202 4 C2 0.2390 1.0560 -0.9140 C.ar 1 UNK -0.0182 5 C3 -1.0860 0.7380 -1.2110 C.ar 1 UNK -0.0370 6 C4 -1.9800 0.4440 -0.1810 C.ar 1 UNK 0.0334 7 C5 -1.5480 0.4690 1.1450 C.ar 1 UNK -0.0370 8 C6 -0.2230 0.7870 1.4420 C.ar 1 UNK -0.0182 9 O1 -4.2580 -0.2760 1.6360 O.2 1 UNK -0.2792 10 C7 -4.3420 -0.1970 0.4150 C.2 1 UNK 0.2041 11 N -3.3250 0.1200 -0.4810 N.am 1 UNK -0.2881 12 H 3.5176 1.1154 2.0254 H 1 UNK 0.0660 13 H1 2.4782 -0.2715 1.8036 H 1 UNK 0.0660 14 H2 1.9268 1.0914 2.7478 H 1 UNK 0.0660 15 H3 0.9007 1.2729 -1.6757 H 1 UNK 0.0655 16 H4 -1.4051 0.7202 -2.1923 H 1 UNK 0.0637 17 H5 -2.2094 0.2520 1.9069 H 1 UNK 0.0637 18 H6 0.0964 0.8047 2.4232 H 1 UNK 0.0655 19 H7 -5.2704 -0.3867 0.0062 H 1 UNK 0.1255 20 H8 -3.5696 0.1187 -1.4346 H 1 UNK 0.1545 @BOND 1 5 4 ar 2 5 6 ar 3 4 3 ar 4 11 6 1 5 11 10 am 6 6 7 ar 7 3 1 1 8 3 8 ar 9 10 9 2 10 1 2 1 11 7 8 ar 12 2 12 1 13 2 13 1 14 2 14 1 15 4 15 1 16 5 16 1 17 7 17 1 18 8 18 1 19 10 19 1 20 11 20 1 @MOLECULE FDBF02718 20 20 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.9620 1.3890 0.7220 O.3 1 UNK -0.5068 2 C 0.6700 1.0810 0.4120 C.ar 1 UNK 0.1170 3 C1 0.2390 1.0560 -0.9140 C.ar 1 UNK -0.0184 4 C2 -1.0860 0.7380 -1.2110 C.ar 1 UNK -0.0370 5 C3 -1.9800 0.4440 -0.1810 C.ar 1 UNK 0.0336 6 C4 -1.5480 0.4690 1.1450 C.ar 1 UNK -0.0370 7 C5 -0.2230 0.7870 1.4420 C.ar 1 UNK -0.0184 8 C6 -5.6410 -0.4810 -0.3290 C.3 1 UNK 0.0125 9 O1 -4.2580 -0.2760 1.6360 O.2 1 UNK -0.2758 10 C7 -4.3420 -0.1970 0.4150 C.2 1 UNK 0.2141 11 N -3.3250 0.1200 -0.4810 N.am 1 UNK -0.2857 12 H 2.5726 1.5886 0.0399 H 1 UNK 0.2921 13 H1 0.9007 1.2729 -1.6757 H 1 UNK 0.0655 14 H2 -1.4051 0.7202 -2.1923 H 1 UNK 0.0637 15 H3 -2.2094 0.2520 1.9069 H 1 UNK 0.0637 16 H4 0.0964 0.8047 2.4232 H 1 UNK 0.0655 17 H5 -5.4856 -0.3524 -1.3798 H 1 UNK 0.0323 18 H6 -6.3988 0.1965 0.0050 H 1 UNK 0.0323 19 H7 -5.9508 -1.4866 -0.1347 H 1 UNK 0.0323 20 H8 -3.5696 0.1187 -1.4346 H 1 UNK 0.1548 @BOND 1 4 3 ar 2 4 5 ar 3 3 2 ar 4 11 5 1 5 11 10 am 6 8 10 1 7 5 6 ar 8 2 1 1 9 2 7 ar 10 10 9 2 11 6 7 ar 12 1 12 1 13 3 13 1 14 4 14 1 15 6 15 1 16 7 16 1 17 8 17 1 18 8 18 1 19 8 19 1 20 11 20 1 @MOLECULE FDBF02719 26 26 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.6700 1.0810 0.4120 C.ar 1 UNK 0.1170 2 C1 0.2390 1.0560 -0.9140 C.ar 1 UNK -0.0184 3 C2 -1.0860 0.7380 -1.2110 C.ar 1 UNK -0.0370 4 C3 -1.9800 0.4440 -0.1810 C.ar 1 UNK 0.0336 5 C4 -1.5480 0.4690 1.1450 C.ar 1 UNK -0.0370 6 C5 -0.2230 0.7870 1.4420 C.ar 1 UNK -0.0184 7 C6 -5.6410 -0.4810 -0.3290 C.3 1 UNK 0.0240 8 C7 -6.8120 -0.8380 0.5850 C.3 1 UNK -0.0476 9 C8 -8.0930 -1.1150 -0.1890 C.3 1 UNK -0.0648 10 O 1.9620 1.3890 0.7220 O.3 1 UNK -0.5068 11 O1 -4.2580 -0.2760 1.6360 O.2 1 UNK -0.2755 12 C9 -4.3420 -0.1970 0.4150 C.2 1 UNK 0.2172 13 N -3.3250 0.1200 -0.4810 N.am 1 UNK -0.2855 14 H 0.9007 1.2729 -1.6757 H 1 UNK 0.0655 15 H1 -1.4051 0.7202 -2.1923 H 1 UNK 0.0637 16 H2 -2.2094 0.2520 1.9069 H 1 UNK 0.0637 17 H3 0.0964 0.8047 2.4232 H 1 UNK 0.0655 18 H4 -5.4742 -1.2992 -0.9981 H 1 UNK 0.0358 19 H5 -5.9094 0.4196 -0.8406 H 1 UNK 0.0358 20 H6 -6.9856 -0.0218 1.2548 H 1 UNK 0.0267 21 H7 -6.5515 -1.7317 1.1126 H 1 UNK 0.0267 22 H8 -8.3804 -0.2371 -0.7290 H 1 UNK 0.0230 23 H9 -8.8713 -1.3843 0.4941 H 1 UNK 0.0230 24 H10 -7.9278 -1.9183 -0.8762 H 1 UNK 0.0230 25 H11 2.5726 1.5886 0.0399 H 1 UNK 0.2921 26 H12 -3.5696 0.1187 -1.4346 H 1 UNK 0.1548 @BOND 1 3 2 ar 2 3 4 ar 3 2 1 ar 4 13 4 1 5 13 12 am 6 7 12 1 7 7 8 1 8 9 8 1 9 4 5 ar 10 1 10 1 11 1 6 ar 12 12 11 2 13 5 6 ar 14 2 14 1 15 3 15 1 16 5 16 1 17 6 17 1 18 7 18 1 19 7 19 1 20 8 20 1 21 8 21 1 22 9 22 1 23 9 23 1 24 9 24 1 25 10 25 1 26 13 26 1 @MOLECULE FDBF02720 25 25 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.6700 1.0810 0.4120 C.ar 1 UNK 0.1306 2 C1 0.2390 1.0560 -0.9140 C.ar 1 UNK 0.0604 3 C2 -1.0860 0.7380 -1.2110 C.ar 1 UNK -0.0265 4 C3 -1.9800 0.4440 -0.1810 C.ar 1 UNK 0.0341 5 C4 -1.5480 0.4690 1.1450 C.ar 1 UNK -0.0370 6 C5 -0.2230 0.7870 1.4420 C.ar 1 UNK -0.0175 7 C6 2.5050 0.7940 1.8980 C.3 1 UNK 0.0788 8 O 1.9620 1.3890 0.7220 O.3 1 UNK -0.4944 9 O1 2.1120 2.1440 -1.8480 O.2 1 UNK -0.2922 10 C7 1.1560 1.3600 -2.0040 C.2 1 UNK 0.1637 11 C8 0.9610 0.7180 -3.3720 C.3 1 UNK -0.0013 12 O2 -4.2580 -0.2760 1.6360 O.2 1 UNK -0.2792 13 C9 -4.3420 -0.1970 0.4150 C.2 1 UNK 0.2041 14 N -3.3250 0.1200 -0.4810 N.am 1 UNK -0.2881 15 H -1.4051 0.7202 -2.1923 H 1 UNK 0.0644 16 H1 -2.2094 0.2520 1.9069 H 1 UNK 0.0637 17 H2 0.0964 0.8047 2.4232 H 1 UNK 0.0655 18 H3 3.5176 1.1154 2.0254 H 1 UNK 0.0660 19 H4 2.4782 -0.2715 1.8036 H 1 UNK 0.0660 20 H5 1.9268 1.0914 2.7478 H 1 UNK 0.0660 21 H6 1.7256 1.0590 -4.0383 H 1 UNK 0.0309 22 H7 0.0019 0.9904 -3.7604 H 1 UNK 0.0309 23 H8 1.0185 -0.3463 -3.2780 H 1 UNK 0.0309 24 H9 -5.2704 -0.3867 0.0062 H 1 UNK 0.1255 25 H10 -3.5696 0.1187 -1.4346 H 1 UNK 0.1545 @BOND 1 11 10 1 2 10 9 2 3 10 2 1 4 3 2 ar 5 3 4 ar 6 2 1 ar 7 14 4 1 8 14 13 am 9 4 5 ar 10 1 8 1 11 1 6 ar 12 13 12 2 13 8 7 1 14 5 6 ar 15 3 15 1 16 5 16 1 17 6 17 1 18 7 18 1 19 7 19 1 20 7 20 1 21 11 21 1 22 11 22 1 23 11 23 1 24 13 24 1 25 14 25 1 @MOLECULE FDBF02721 23 23 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.6700 1.0810 0.4120 C.ar 1 UNK 0.1202 2 C1 0.2390 1.0560 -0.9140 C.ar 1 UNK -0.0182 3 C2 -1.0860 0.7380 -1.2110 C.ar 1 UNK -0.0370 4 C3 -1.9800 0.4440 -0.1810 C.ar 1 UNK 0.0336 5 C4 -1.5480 0.4690 1.1450 C.ar 1 UNK -0.0370 6 C5 -0.2230 0.7870 1.4420 C.ar 1 UNK -0.0182 7 C6 -5.6410 -0.4810 -0.3290 C.3 1 UNK 0.0125 8 C7 2.5050 0.7940 1.8980 C.3 1 UNK 0.0788 9 O 1.9620 1.3890 0.7220 O.3 1 UNK -0.4951 10 O1 -4.2580 -0.2760 1.6360 O.2 1 UNK -0.2758 11 C8 -4.3420 -0.1970 0.4150 C.2 1 UNK 0.2141 12 N -3.3250 0.1200 -0.4810 N.am 1 UNK -0.2857 13 H 0.9007 1.2729 -1.6757 H 1 UNK 0.0655 14 H1 -1.4051 0.7202 -2.1923 H 1 UNK 0.0637 15 H2 -2.2094 0.2520 1.9069 H 1 UNK 0.0637 16 H3 0.0964 0.8047 2.4232 H 1 UNK 0.0655 17 H4 -5.4856 -0.3524 -1.3798 H 1 UNK 0.0323 18 H5 -6.3988 0.1965 0.0050 H 1 UNK 0.0323 19 H6 -5.9508 -1.4866 -0.1347 H 1 UNK 0.0323 20 H7 3.5176 1.1154 2.0254 H 1 UNK 0.0660 21 H8 2.4782 -0.2715 1.8036 H 1 UNK 0.0660 22 H9 1.9268 1.0914 2.7478 H 1 UNK 0.0660 23 H10 -3.5696 0.1187 -1.4346 H 1 UNK 0.1548 @BOND 1 3 2 ar 2 3 4 ar 3 2 1 ar 4 12 4 1 5 12 11 am 6 7 11 1 7 4 5 ar 8 1 9 1 9 1 6 ar 10 11 10 2 11 9 8 1 12 5 6 ar 13 2 13 1 14 3 14 1 15 5 15 1 16 6 16 1 17 7 17 1 18 7 18 1 19 7 19 1 20 8 20 1 21 8 21 1 22 8 22 1 23 12 23 1 @MOLECULE FDBF02722 28 28 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.6700 1.0810 0.4120 C.ar 1 UNK 0.1306 2 C1 0.2390 1.0560 -0.9140 C.ar 1 UNK 0.0604 3 C2 -1.0860 0.7380 -1.2110 C.ar 1 UNK -0.0265 4 C3 -1.9800 0.4440 -0.1810 C.ar 1 UNK 0.0343 5 C4 -1.5480 0.4690 1.1450 C.ar 1 UNK -0.0370 6 C5 -0.2230 0.7870 1.4420 C.ar 1 UNK -0.0175 7 C6 -5.6410 -0.4810 -0.3290 C.3 1 UNK 0.0125 8 C7 2.5050 0.7940 1.8980 C.3 1 UNK 0.0788 9 O 1.9620 1.3890 0.7220 O.3 1 UNK -0.4944 10 O1 2.1120 2.1440 -1.8480 O.2 1 UNK -0.2922 11 C8 1.1560 1.3600 -2.0040 C.2 1 UNK 0.1637 12 C9 0.9610 0.7180 -3.3720 C.3 1 UNK -0.0013 13 O2 -4.2580 -0.2760 1.6360 O.2 1 UNK -0.2758 14 C10 -4.3420 -0.1970 0.4150 C.2 1 UNK 0.2141 15 N -3.3250 0.1200 -0.4810 N.am 1 UNK -0.2857 16 H -1.4051 0.7202 -2.1923 H 1 UNK 0.0644 17 H1 -2.2094 0.2520 1.9069 H 1 UNK 0.0637 18 H2 0.0964 0.8047 2.4232 H 1 UNK 0.0655 19 H3 -5.4856 -0.3524 -1.3798 H 1 UNK 0.0323 20 H4 -6.3988 0.1965 0.0050 H 1 UNK 0.0323 21 H5 -5.9508 -1.4866 -0.1347 H 1 UNK 0.0323 22 H6 3.5176 1.1154 2.0254 H 1 UNK 0.0660 23 H7 2.4782 -0.2715 1.8036 H 1 UNK 0.0660 24 H8 1.9268 1.0914 2.7478 H 1 UNK 0.0660 25 H9 1.7256 1.0590 -4.0383 H 1 UNK 0.0309 26 H10 0.0019 0.9904 -3.7604 H 1 UNK 0.0309 27 H11 1.0185 -0.3463 -3.2780 H 1 UNK 0.0309 28 H12 -3.5696 0.1187 -1.4346 H 1 UNK 0.1548 @BOND 1 12 11 1 2 11 10 2 3 11 2 1 4 3 2 ar 5 3 4 ar 6 2 1 ar 7 15 4 1 8 15 14 am 9 7 14 1 10 4 5 ar 11 1 9 1 12 1 6 ar 13 14 13 2 14 9 8 1 15 5 6 ar 16 3 16 1 17 5 17 1 18 6 18 1 19 7 19 1 20 7 20 1 21 7 21 1 22 8 22 1 23 8 23 1 24 8 24 1 25 12 25 1 26 12 26 1 27 12 27 1 28 15 28 1 @MOLECULE FDBF02723 25 25 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.6880 2.3230 1.1450 C.3 1 UNK 0.0542 2 N 4.0450 2.9050 0.8860 N.4 1 UNK 0.2303 3 C1 2.9950 1.9840 0.4310 C.3 1 UNK -0.0068 4 C2 2.8160 2.0720 -1.0910 C.3 1 UNK -0.0081 5 C3 4.1330 1.8140 -1.8190 C.3 1 UNK -0.0431 6 C4 5.2320 2.7200 -1.2740 C.3 1 UNK -0.0124 7 C5 5.3290 2.6180 0.2460 C.3 1 UNK -0.0334 8 O 1.0200 -0.1620 2.4180 O.2 1 UNK -0.2795 9 C6 0.3890 0.2300 1.4400 C.2 1 UNK 0.2001 10 N1 0.6450 1.4210 0.7630 N.am 1 UNK -0.3125 11 H 1.3985 3.3209 0.8893 H 1 UNK 0.0518 12 H1 1.8439 2.2360 2.2000 H 1 UNK 0.0518 13 H2 3.7684 3.8602 0.6590 H 1 UNK 0.2017 14 H3 4.1576 2.7874 1.8929 H 1 UNK 0.2017 15 H4 3.2802 0.9804 0.6683 H 1 UNK 0.0866 16 H5 2.0976 1.3419 -1.4005 H 1 UNK 0.0320 17 H6 2.4818 3.0586 -1.3358 H 1 UNK 0.0320 18 H7 4.4179 0.7921 -1.6796 H 1 UNK 0.0269 19 H8 3.9988 2.0212 -2.8601 H 1 UNK 0.0269 20 H9 5.0146 3.7327 -1.5426 H 1 UNK 0.0317 21 H10 6.1659 2.4101 -1.6945 H 1 UNK 0.0317 22 H11 6.0565 3.3204 0.5958 H 1 UNK 0.0814 23 H12 5.6133 1.6176 0.4977 H 1 UNK 0.0814 24 H13 -0.3829 -0.3625 1.0963 H 1 UNK 0.1251 25 H14 0.0836 1.6518 -0.0121 H 1 UNK 0.1486 @BOND 1 5 6 1 2 5 4 1 3 6 7 1 4 4 3 1 5 7 2 1 6 3 2 1 7 3 1 1 8 10 1 1 9 10 9 am 10 9 8 2 11 1 11 1 12 1 12 1 13 2 13 1 14 2 14 1 15 3 15 1 16 4 16 1 17 4 17 1 18 5 18 1 19 5 19 1 20 6 20 1 21 6 21 1 22 7 22 1 23 7 23 1 24 9 24 1 25 10 25 1 @MOLECULE FDBF02724 20 20 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.6880 2.3230 1.1450 C.3 1 UNK 0.0004 2 C1 -0.7120 -0.6100 0.9020 C.ar 1 UNK 0.0780 3 C2 -0.4700 -1.9120 0.4640 C.ar 1 UNK 0.1289 4 C3 -1.5170 -2.6850 -0.0360 C.ar 1 UNK -0.0194 5 C4 -2.8060 -2.1570 -0.0990 C.ar 1 UNK -0.0583 6 C5 -3.0490 -0.8550 0.3400 C.ar 1 UNK -0.0608 7 C6 -2.0010 -0.0810 0.8400 C.ar 1 UNK -0.0461 8 O 1.0200 -0.1620 2.4180 O.2 1 UNK -0.2701 9 C7 0.3890 0.2300 1.4400 C.2 1 UNK 0.2474 10 N 0.6450 1.4210 0.7630 N.am 1 UNK -0.3143 11 O1 0.7830 -2.4460 0.5180 O.3 1 UNK -0.5060 12 H 1.6932 3.1633 0.4826 H 1 UNK 0.0426 13 H1 2.6313 1.8207 1.0915 H 1 UNK 0.0426 14 H2 1.5194 2.6595 2.1466 H 1 UNK 0.0426 15 H3 -1.3379 -3.6484 -0.3596 H 1 UNK 0.0654 16 H4 -3.5804 -2.7292 -0.4704 H 1 UNK 0.0619 17 H5 -4.0033 -0.4646 0.2949 H 1 UNK 0.0618 18 H6 -2.1797 0.8825 1.1638 H 1 UNK 0.0626 19 H7 0.0836 1.6518 -0.0121 H 1 UNK 0.1487 20 H8 0.9322 -3.3219 0.2206 H 1 UNK 0.2922 @BOND 1 5 4 ar 2 5 6 ar 3 4 3 ar 4 6 7 ar 5 3 11 1 6 3 2 ar 7 10 1 1 8 10 9 am 9 7 2 ar 10 2 9 1 11 9 8 2 12 1 12 1 13 1 13 1 14 1 14 1 15 4 15 1 16 5 16 1 17 6 17 1 18 7 18 1 19 10 19 1 20 11 20 1 @MOLECULE FDBF02725 20 20 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.6880 2.3230 1.1450 C.3 1 UNK 0.0004 2 C1 -0.7120 -0.6100 0.9020 C.ar 1 UNK 0.0401 3 C2 -0.4700 -1.9120 0.4640 C.ar 1 UNK -0.0494 4 C3 -1.5170 -2.6850 -0.0360 C.ar 1 UNK -0.0576 5 C4 -2.8060 -2.1570 -0.0990 C.ar 1 UNK -0.0201 6 C5 -3.0490 -0.8550 0.3400 C.ar 1 UNK 0.1176 7 C6 -2.0010 -0.0810 0.8400 C.ar 1 UNK -0.0081 8 O -4.3070 -0.3390 0.2770 O.3 1 UNK -0.5067 9 O1 1.0200 -0.1620 2.4180 O.2 1 UNK -0.2702 10 C7 0.3890 0.2300 1.4400 C.2 1 UNK 0.2440 11 N 0.6450 1.4210 0.7630 N.am 1 UNK -0.3144 12 H 1.6932 3.1633 0.4826 H 1 UNK 0.0426 13 H1 2.6313 1.8207 1.0915 H 1 UNK 0.0426 14 H2 1.5194 2.6595 2.1466 H 1 UNK 0.0426 15 H3 0.4839 -2.3031 0.5100 H 1 UNK 0.0625 16 H4 -1.3379 -3.6484 -0.3596 H 1 UNK 0.0619 17 H5 -3.5804 -2.7292 -0.4704 H 1 UNK 0.0654 18 H6 -2.1797 0.8825 1.1638 H 1 UNK 0.0661 19 H7 -5.0104 -0.8590 -0.0588 H 1 UNK 0.2921 20 H8 0.0836 1.6518 -0.0121 H 1 UNK 0.1487 @BOND 1 5 4 ar 2 5 6 ar 3 4 3 ar 4 8 6 1 5 6 7 ar 6 3 2 ar 7 11 1 1 8 11 10 am 9 7 2 ar 10 2 10 1 11 10 9 2 12 1 12 1 13 1 13 1 14 1 14 1 15 3 15 1 16 4 16 1 17 5 17 1 18 7 18 1 19 8 19 1 20 11 20 1 @MOLECULE FDBF02726 19 19 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.7120 -0.6100 0.9020 C.ar 1 UNK -0.0199 2 C1 -0.4700 -1.9120 0.4640 C.ar 1 UNK 0.1209 3 C2 -1.5170 -2.6850 -0.0360 C.ar 1 UNK -0.0199 4 C3 -2.8060 -2.1570 -0.0990 C.ar 1 UNK -0.0583 5 C4 -3.0490 -0.8550 0.3400 C.ar 1 UNK -0.0615 6 C5 -2.0010 -0.0810 0.8400 C.ar 1 UNK -0.0583 7 C6 1.3620 -2.8640 -0.7170 C.3 1 UNK 0.1842 8 F 3.2120 -1.4540 -0.3750 F 1 UNK -0.1671 9 C7 2.8600 -2.7330 -0.6270 C.3 1 UNK 0.4236 10 F1 3.4540 -3.1030 -1.7810 F 1 UNK -0.1671 11 F2 3.3600 -3.4990 0.3660 F 1 UNK -0.1671 12 O 0.7830 -2.4460 0.5180 O.3 1 UNK -0.4830 13 H 0.0631 -0.0379 1.2721 H 1 UNK 0.0654 14 H1 -1.3379 -3.6484 -0.3596 H 1 UNK 0.0654 15 H2 -3.5804 -2.7292 -0.4704 H 1 UNK 0.0619 16 H3 -4.0033 -0.4646 0.2949 H 1 UNK 0.0618 17 H4 -2.1797 0.8825 1.1638 H 1 UNK 0.0619 18 H5 1.1021 -3.8843 -0.9076 H 1 UNK 0.0788 19 H6 0.9934 -2.2524 -1.5138 H 1 UNK 0.0788 @BOND 1 10 9 1 2 7 9 1 3 7 12 1 4 9 8 1 5 9 11 1 6 4 3 ar 7 4 5 ar 8 3 2 ar 9 5 6 ar 10 2 12 1 11 2 1 ar 12 6 1 ar 13 1 13 1 14 3 14 1 15 4 15 1 16 5 16 1 17 6 17 1 18 7 18 1 19 7 19 1 @MOLECULE FDBF02727 35 36 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.6880 2.3230 1.1450 C.3 1 UNK 0.0548 2 C1 -0.7120 -0.6100 0.9020 C.ar 1 UNK 0.0367 3 C2 -0.4700 -1.9120 0.4640 C.ar 1 UNK -0.0496 4 C3 -1.5170 -2.6850 -0.0360 C.ar 1 UNK -0.0610 5 C4 -2.8060 -2.1570 -0.0990 C.ar 1 UNK -0.0617 6 C5 -3.0490 -0.8550 0.3400 C.ar 1 UNK -0.0610 7 C6 -2.0010 -0.0810 0.8400 C.ar 1 UNK -0.0496 8 N 4.0450 2.9050 0.8860 N.4 1 UNK 0.2303 9 C7 2.9950 1.9840 0.4310 C.3 1 UNK -0.0068 10 C8 2.8160 2.0720 -1.0910 C.3 1 UNK -0.0081 11 C9 4.1330 1.8140 -1.8190 C.3 1 UNK -0.0431 12 C10 5.2320 2.7200 -1.2740 C.3 1 UNK -0.0124 13 C11 5.3290 2.6180 0.2460 C.3 1 UNK -0.0334 14 O 1.0200 -0.1620 2.4180 O.2 1 UNK -0.2702 15 C12 0.3890 0.2300 1.4400 C.2 1 UNK 0.2443 16 N1 0.6450 1.4210 0.7630 N.am 1 UNK -0.3060 17 H 1.3985 3.3209 0.8893 H 1 UNK 0.0518 18 H1 1.8439 2.2360 2.2000 H 1 UNK 0.0518 19 H2 0.4839 -2.3031 0.5100 H 1 UNK 0.0625 20 H3 -1.3379 -3.6484 -0.3596 H 1 UNK 0.0618 21 H4 -3.5804 -2.7292 -0.4704 H 1 UNK 0.0618 22 H5 -4.0033 -0.4646 0.2949 H 1 UNK 0.0618 23 H6 -2.1797 0.8825 1.1638 H 1 UNK 0.0625 24 H7 3.7684 3.8602 0.6590 H 1 UNK 0.2017 25 H8 4.1576 2.7874 1.8929 H 1 UNK 0.2017 26 H9 3.2802 0.9804 0.6683 H 1 UNK 0.0866 27 H10 2.0976 1.3419 -1.4005 H 1 UNK 0.0320 28 H11 2.4818 3.0586 -1.3358 H 1 UNK 0.0320 29 H12 4.4179 0.7921 -1.6796 H 1 UNK 0.0269 30 H13 3.9988 2.0212 -2.8601 H 1 UNK 0.0269 31 H14 5.0146 3.7327 -1.5426 H 1 UNK 0.0317 32 H15 6.1659 2.4101 -1.6945 H 1 UNK 0.0317 33 H16 6.0565 3.3204 0.5958 H 1 UNK 0.0814 34 H17 5.6133 1.6176 0.4977 H 1 UNK 0.0814 35 H18 0.0836 1.6518 -0.0121 H 1 UNK 0.1492 @BOND 1 11 12 1 2 11 10 1 3 12 13 1 4 10 9 1 5 5 4 ar 6 5 6 ar 7 4 3 ar 8 13 8 1 9 6 7 ar 10 9 8 1 11 9 1 1 12 3 2 ar 13 16 1 1 14 16 15 am 15 7 2 ar 16 2 15 1 17 15 14 2 18 1 17 1 19 1 18 1 20 3 19 1 21 4 20 1 22 5 21 1 23 6 22 1 24 7 23 1 25 8 24 1 26 8 25 1 27 9 26 1 28 10 27 1 29 10 28 1 30 11 29 1 31 11 30 1 32 12 31 1 33 12 32 1 34 13 33 1 35 13 34 1 36 16 35 1 @MOLECULE FDBF02728 20 20 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.7120 -0.6100 0.9020 C.ar 1 UNK -0.0167 2 C1 -0.4700 -1.9120 0.4640 C.ar 1 UNK 0.1171 3 C2 -1.5170 -2.6850 -0.0360 C.ar 1 UNK -0.0167 4 C3 -2.8060 -2.1570 -0.0990 C.ar 1 UNK -0.0165 5 C4 -3.0490 -0.8550 0.3400 C.ar 1 UNK 0.1212 6 C5 -2.0010 -0.0810 0.8400 C.ar 1 UNK -0.0165 7 O -4.3070 -0.3390 0.2770 O.3 1 UNK -0.4830 8 O1 0.7830 -2.4460 0.5180 O.3 1 UNK -0.5068 9 F -5.7120 0.7520 -1.8480 F 1 UNK -0.1671 10 C6 -5.7020 1.3670 -0.6450 C.3 1 UNK 0.4236 11 F1 -5.8490 2.6920 -0.8600 F 1 UNK -0.1671 12 F2 -6.7770 0.9330 0.0460 F 1 UNK -0.1671 13 C7 -4.4220 1.0710 0.0910 C.3 1 UNK 0.1842 14 H 0.0631 -0.0379 1.2721 H 1 UNK 0.0655 15 H1 -1.3379 -3.6484 -0.3596 H 1 UNK 0.0655 16 H2 -3.5804 -2.7292 -0.4704 H 1 UNK 0.0655 17 H3 -2.1797 0.8825 1.1638 H 1 UNK 0.0655 18 H4 0.9322 -3.3219 0.2206 H 1 UNK 0.2921 19 H5 -4.4352 1.5584 1.0435 H 1 UNK 0.0788 20 H6 -3.5884 1.4294 -0.4760 H 1 UNK 0.0788 @BOND 1 9 10 1 2 11 10 1 3 10 12 1 4 10 13 1 5 4 3 ar 6 4 5 ar 7 3 2 ar 8 13 7 1 9 7 5 1 10 5 6 ar 11 2 8 1 12 2 1 ar 13 6 1 ar 14 1 14 1 15 3 15 1 16 4 16 1 17 6 17 1 18 8 18 1 19 13 19 1 20 13 20 1 @MOLECULE FDBF02729 24 24 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.6880 2.3230 1.1450 C.3 1 UNK 0.0004 2 C1 -0.7120 -0.6100 0.9020 C.ar 1 UNK 0.0814 3 C2 -0.4700 -1.9120 0.4640 C.ar 1 UNK 0.1292 4 C3 -1.5170 -2.6850 -0.0360 C.ar 1 UNK -0.0160 5 C4 -2.8060 -2.1570 -0.0990 C.ar 1 UNK -0.0165 6 C5 -3.0490 -0.8550 0.3400 C.ar 1 UNK 0.1210 7 C6 -2.0010 -0.0810 0.8400 C.ar 1 UNK -0.0043 8 O -4.3070 -0.3390 0.2770 O.3 1 UNK -0.4951 9 O1 1.0200 -0.1620 2.4180 O.2 1 UNK -0.2701 10 C7 0.3890 0.2300 1.4400 C.2 1 UNK 0.2475 11 N 0.6450 1.4210 0.7630 N.am 1 UNK -0.3143 12 O2 0.7830 -2.4460 0.5180 O.3 1 UNK -0.5060 13 C8 -4.4220 1.0710 0.0910 C.3 1 UNK 0.0788 14 H 1.6932 3.1633 0.4826 H 1 UNK 0.0426 15 H1 2.6313 1.8207 1.0915 H 1 UNK 0.0426 16 H2 1.5194 2.6595 2.1466 H 1 UNK 0.0426 17 H3 -1.3379 -3.6484 -0.3596 H 1 UNK 0.0655 18 H4 -3.5804 -2.7292 -0.4704 H 1 UNK 0.0655 19 H5 -2.1797 0.8825 1.1638 H 1 UNK 0.0663 20 H6 0.0836 1.6518 -0.0121 H 1 UNK 0.1487 21 H7 0.9322 -3.3219 0.2206 H 1 UNK 0.2922 22 H8 -5.4563 1.3434 0.0593 H 1 UNK 0.0660 23 H9 -3.9516 1.3489 -0.8290 H 1 UNK 0.0660 24 H10 -3.9444 1.5780 0.9032 H 1 UNK 0.0660 @BOND 1 5 4 ar 2 5 6 ar 3 4 3 ar 4 13 8 1 5 8 6 1 6 6 7 ar 7 3 12 1 8 3 2 ar 9 11 1 1 10 11 10 am 11 7 2 ar 12 2 10 1 13 10 9 2 14 1 14 1 15 1 15 1 16 1 16 1 17 4 17 1 18 5 18 1 19 7 19 1 20 11 20 1 21 12 21 1 22 13 22 1 23 13 23 1 24 13 24 1 @MOLECULE FDBF02730 24 24 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.6880 2.3230 1.1450 C.3 1 UNK 0.0004 2 C1 -0.7120 -0.6100 0.9020 C.ar 1 UNK 0.0817 3 C2 -0.4700 -1.9120 0.4640 C.ar 1 UNK 0.1324 4 C3 -1.5170 -2.6850 -0.0360 C.ar 1 UNK -0.0158 5 C4 -2.8060 -2.1570 -0.0990 C.ar 1 UNK -0.0167 6 C5 -3.0490 -0.8550 0.3400 C.ar 1 UNK 0.1178 7 C6 -2.0010 -0.0810 0.8400 C.ar 1 UNK -0.0045 8 O -4.3070 -0.3390 0.2770 O.3 1 UNK -0.5067 9 O1 1.0200 -0.1620 2.4180 O.2 1 UNK -0.2701 10 C7 0.3890 0.2300 1.4400 C.2 1 UNK 0.2475 11 N 0.6450 1.4210 0.7630 N.am 1 UNK -0.3143 12 O2 0.7830 -2.4460 0.5180 O.3 1 UNK -0.4943 13 C8 1.3620 -2.8640 -0.7170 C.3 1 UNK 0.0788 14 H 1.6932 3.1633 0.4826 H 1 UNK 0.0426 15 H1 2.6313 1.8207 1.0915 H 1 UNK 0.0426 16 H2 1.5194 2.6595 2.1466 H 1 UNK 0.0426 17 H3 -1.3379 -3.6484 -0.3596 H 1 UNK 0.0655 18 H4 -3.5804 -2.7292 -0.4704 H 1 UNK 0.0655 19 H5 -2.1797 0.8825 1.1638 H 1 UNK 0.0663 20 H6 -5.0104 -0.8590 -0.0588 H 1 UNK 0.2921 21 H7 0.0836 1.6518 -0.0121 H 1 UNK 0.1487 22 H8 2.3389 -3.2615 -0.5365 H 1 UNK 0.0660 23 H9 1.4345 -2.0262 -1.3786 H 1 UNK 0.0660 24 H10 0.7469 -3.6178 -1.1622 H 1 UNK 0.0660 @BOND 1 13 12 1 2 5 4 ar 3 5 6 ar 4 4 3 ar 5 8 6 1 6 6 7 ar 7 3 12 1 8 3 2 ar 9 11 1 1 10 11 10 am 11 7 2 ar 12 2 10 1 13 10 9 2 14 1 14 1 15 1 15 1 16 1 16 1 17 4 17 1 18 5 18 1 19 7 19 1 20 8 20 1 21 11 21 1 22 13 22 1 23 13 23 1 24 13 24 1 @MOLECULE FDBF02731 27 27 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.6880 2.3230 1.1450 C.3 1 UNK 0.0004 2 C1 -0.7120 -0.6100 0.9020 C.ar 1 UNK 0.0817 3 C2 -0.4700 -1.9120 0.4640 C.ar 1 UNK 0.1324 4 C3 -1.5170 -2.6850 -0.0360 C.ar 1 UNK -0.0157 5 C4 -2.8060 -2.1570 -0.0990 C.ar 1 UNK -0.0165 6 C5 -3.0490 -0.8550 0.3400 C.ar 1 UNK 0.1210 7 C6 -2.0010 -0.0810 0.8400 C.ar 1 UNK -0.0043 8 O -4.3070 -0.3390 0.2770 O.3 1 UNK -0.4951 9 O1 1.0200 -0.1620 2.4180 O.2 1 UNK -0.2701 10 C7 0.3890 0.2300 1.4400 C.2 1 UNK 0.2475 11 N 0.6450 1.4210 0.7630 N.am 1 UNK -0.3143 12 O2 0.7830 -2.4460 0.5180 O.3 1 UNK -0.4943 13 C8 1.3620 -2.8640 -0.7170 C.3 1 UNK 0.0788 14 C9 -4.4220 1.0710 0.0910 C.3 1 UNK 0.0788 15 H 1.6932 3.1633 0.4826 H 1 UNK 0.0426 16 H1 2.6313 1.8207 1.0915 H 1 UNK 0.0426 17 H2 1.5194 2.6595 2.1466 H 1 UNK 0.0426 18 H3 -1.3379 -3.6484 -0.3596 H 1 UNK 0.0655 19 H4 -3.5804 -2.7292 -0.4704 H 1 UNK 0.0655 20 H5 -2.1797 0.8825 1.1638 H 1 UNK 0.0663 21 H6 0.0836 1.6518 -0.0121 H 1 UNK 0.1487 22 H7 2.3389 -3.2615 -0.5365 H 1 UNK 0.0660 23 H8 1.4345 -2.0262 -1.3786 H 1 UNK 0.0660 24 H9 0.7469 -3.6178 -1.1622 H 1 UNK 0.0660 25 H10 -5.4563 1.3434 0.0593 H 1 UNK 0.0660 26 H11 -3.9516 1.3489 -0.8290 H 1 UNK 0.0660 27 H12 -3.9444 1.5780 0.9032 H 1 UNK 0.0660 @BOND 1 13 12 1 2 5 4 ar 3 5 6 ar 4 4 3 ar 5 14 8 1 6 8 6 1 7 6 7 ar 8 3 12 1 9 3 2 ar 10 11 1 1 11 11 10 am 12 7 2 ar 13 2 10 1 14 10 9 2 15 1 15 1 16 1 16 1 17 1 17 1 18 4 18 1 19 5 19 1 20 7 20 1 21 11 21 1 22 13 22 1 23 13 23 1 24 13 24 1 25 14 25 1 26 14 26 1 27 14 27 1 @MOLECULE FDBF02732 12 11 0 0 0 SMALL GASTEIGER @ATOM 1 O -3.2510 -0.5710 -0.6240 O.co2 1 UNK -0.5318 2 C -3.8860 0.4020 0.1820 C.2 1 UNK 0.1250 3 O1 -3.2480 1.2630 0.7880 O.co2 1 UNK -0.5318 4 N -5.2800 0.2850 0.2170 N.am 1 UNK -0.3299 5 Cl -7.1370 -3.2280 -0.6090 Cl 1 UNK -0.1238 6 C1 -6.2270 -2.0030 0.3090 C.3 1 UNK 0.0381 7 C2 -6.0270 -0.7370 -0.5070 C.3 1 UNK 0.0236 8 H -5.7859 0.9301 0.7621 H 1 UNK 0.1472 9 H1 -5.2700 -2.4036 0.5709 H 1 UNK 0.0445 10 H2 -6.7865 -1.7542 1.1865 H 1 UNK 0.0445 11 H3 -5.4912 -0.9855 -1.3992 H 1 UNK 0.0473 12 H4 -6.9947 -0.3366 -0.7262 H 1 UNK 0.0473 @BOND 1 1 2 ar 2 5 6 1 3 7 4 1 4 7 6 1 5 2 4 am 6 2 3 ar 7 4 8 1 8 6 9 1 9 6 10 1 10 7 11 1 11 7 12 1 @MOLECULE FDBF02733 15 14 0 0 0 SMALL GASTEIGER @ATOM 1 O -3.2510 -0.5710 -0.6240 O.co2 1 UNK -0.5317 2 C -3.8860 0.4020 0.1820 C.2 1 UNK 0.1274 3 O1 -3.2480 1.2630 0.7880 O.co2 1 UNK -0.5317 4 N -5.2800 0.2850 0.2170 N.am 1 UNK -0.3191 5 Cl -7.1370 -3.2280 -0.6090 Cl 1 UNK -0.1238 6 C1 -6.2270 -2.0030 0.3090 C.3 1 UNK 0.0383 7 C2 -6.0730 1.2180 1.0060 C.3 1 UNK 0.0017 8 C3 -6.0270 -0.7370 -0.5070 C.3 1 UNK 0.0263 9 H -5.2700 -2.4036 0.5709 H 1 UNK 0.0445 10 H1 -6.7865 -1.7542 1.1865 H 1 UNK 0.0445 11 H2 -7.1104 0.9735 0.9109 H 1 UNK 0.0428 12 H3 -5.9075 2.2143 0.6526 H 1 UNK 0.0428 13 H4 -5.7836 1.1515 2.0340 H 1 UNK 0.0428 14 H5 -5.4912 -0.9855 -1.3992 H 1 UNK 0.0475 15 H6 -6.9947 -0.3366 -0.7262 H 1 UNK 0.0475 @BOND 1 1 2 ar 2 5 6 1 3 8 4 1 4 8 6 1 5 2 4 am 6 2 3 ar 7 4 7 1 8 6 9 1 9 6 10 1 10 7 11 1 11 7 12 1 12 7 13 1 13 8 14 1 14 8 15 1 @MOLECULE FDBF02735 16 16 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.9320 0.3260 -0.4010 C.3 1 UNK 0.0031 2 O -1.6080 0.0130 -1.9610 O.2 1 UNK -0.2756 3 C1 -1.5260 -0.1300 -0.7500 C.2 1 UNK 0.2154 4 N -0.4040 0.0190 0.0620 N.am 1 UNK -0.3045 5 C2 -0.6700 -0.3060 1.4430 C.3 1 UNK 0.0148 6 C3 -2.1790 -0.1960 1.5380 C.3 1 UNK -0.0289 7 C4 -2.6620 -0.5720 0.1420 C.3 1 UNK 0.0256 8 H 0.9064 0.5367 -1.4497 H 1 UNK 0.0428 9 H1 1.5731 -0.5115 -0.2210 H 1 UNK 0.0428 10 H2 1.3045 1.1799 0.1253 H 1 UNK 0.0428 11 H3 -0.1921 0.3900 2.1003 H 1 UNK 0.0464 12 H4 -0.2999 -1.2689 1.7271 H 1 UNK 0.0464 13 H5 -2.5649 -0.8743 2.2700 H 1 UNK 0.0285 14 H6 -2.5038 0.7781 1.8388 H 1 UNK 0.0285 15 H7 -2.8229 -1.6269 0.0633 H 1 UNK 0.0359 16 H8 -3.5963 -0.1178 -0.1141 H 1 UNK 0.0359 @BOND 1 2 3 2 2 3 4 am 3 3 7 1 4 1 4 1 5 4 5 1 6 7 6 1 7 5 6 1 8 1 8 1 9 1 9 1 10 1 10 1 11 5 11 1 12 5 12 1 13 6 13 1 14 6 14 1 15 7 15 1 16 7 16 1 @MOLECULE FDBF02736 22 22 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.4520 1.6490 0.1690 C.3 1 UNK -0.0400 2 C1 0.5480 2.8460 -0.1040 C.3 1 UNK -0.0639 3 C2 0.9320 0.3260 -0.4010 C.3 1 UNK 0.0144 4 O -1.6080 0.0130 -1.9610 O.2 1 UNK -0.2756 5 C3 -1.5260 -0.1300 -0.7500 C.2 1 UNK 0.2156 6 N -0.4040 0.0190 0.0620 N.am 1 UNK -0.3015 7 C4 -0.6700 -0.3060 1.4430 C.3 1 UNK 0.0151 8 C5 -2.1790 -0.1960 1.5380 C.3 1 UNK -0.0289 9 C6 -2.6620 -0.5720 0.1420 C.3 1 UNK 0.0256 10 H 2.4105 1.8469 -0.2635 H 1 UNK 0.0278 11 H1 1.4928 1.5308 1.2317 H 1 UNK 0.0278 12 H2 0.4757 3.0049 -1.1597 H 1 UNK 0.0230 13 H3 0.9601 3.7174 0.3605 H 1 UNK 0.0230 14 H4 -0.4262 2.6557 0.2956 H 1 UNK 0.0230 15 H5 0.9200 0.3919 -1.4689 H 1 UNK 0.0464 16 H6 1.5831 -0.4544 -0.0663 H 1 UNK 0.0464 17 H7 -0.1921 0.3900 2.1003 H 1 UNK 0.0465 18 H8 -0.2999 -1.2689 1.7271 H 1 UNK 0.0465 19 H9 -2.5649 -0.8743 2.2700 H 1 UNK 0.0285 20 H10 -2.5038 0.7781 1.8388 H 1 UNK 0.0285 21 H11 -2.8229 -1.6269 0.0633 H 1 UNK 0.0359 22 H12 -3.5963 -0.1178 -0.1141 H 1 UNK 0.0359 @BOND 1 4 5 2 2 5 6 am 3 5 9 1 4 3 6 1 5 3 1 1 6 2 1 1 7 6 7 1 8 9 8 1 9 7 8 1 10 1 10 1 11 1 11 1 12 2 12 1 13 2 13 1 14 2 14 1 15 3 15 1 16 3 16 1 17 7 17 1 18 7 18 1 19 8 19 1 20 8 20 1 21 9 21 1 22 9 22 1 @MOLECULE FDBF02737 28 29 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.0270 2.2040 -0.6210 C.3 1 UNK 0.0788 2 O 0.2110 1.6790 0.4230 O.3 1 UNK -0.4948 3 C1 -1.7460 -2.1330 0.9850 C.3 1 UNK 0.0854 4 C2 -2.9000 -2.3680 0.0110 C.3 1 UNK 0.0853 5 C3 -3.8360 -1.1570 -0.0100 C.3 1 UNK 0.0013 6 C4 -3.1090 0.1670 -0.0790 C.ar 1 UNK -0.0381 7 C5 -1.7390 0.2790 0.2230 C.ar 1 UNK 0.0000 8 C6 -0.9030 -0.9280 0.5660 C.3 1 UNK 0.0046 9 C7 -1.1190 1.5370 0.1550 C.ar 1 UNK 0.1236 10 C8 -1.8530 2.6740 -0.1820 C.ar 1 UNK -0.0197 11 C9 -3.2120 2.5670 -0.4610 C.ar 1 UNK -0.0580 12 C10 -3.8380 1.3210 -0.4080 C.ar 1 UNK -0.0580 13 O1 -0.9270 -3.2970 1.0270 O.3 1 UNK -0.3889 14 O2 -2.3840 -2.5950 -1.3020 O.3 1 UNK -0.3889 15 H 2.0410 2.2645 -0.2849 H 1 UNK 0.0660 16 H1 0.6807 3.1807 -0.8875 H 1 UNK 0.0660 17 H2 0.9719 1.5609 -1.4744 H 1 UNK 0.0660 18 H3 -2.1539 -1.9318 1.9535 H 1 UNK 0.0622 19 H4 -3.4513 -3.2265 0.3335 H 1 UNK 0.0622 20 H5 -4.4746 -1.2375 -0.8647 H 1 UNK 0.0339 21 H6 -4.3840 -1.1672 0.9089 H 1 UNK 0.0339 22 H7 -0.2478 -0.6721 1.3723 H 1 UNK 0.0340 23 H8 -0.3604 -1.2047 -0.3138 H 1 UNK 0.0340 24 H9 -1.3883 3.5945 -0.2244 H 1 UNK 0.0654 25 H10 -3.7565 3.4085 -0.7069 H 1 UNK 0.0619 26 H11 -4.8468 1.2470 -0.6127 H 1 UNK 0.0620 27 H12 -0.5636 -3.4687 0.1442 H 1 UNK 0.2099 28 H13 -1.8847 -1.8157 -1.5924 H 1 UNK 0.2099 @BOND 1 14 4 1 2 1 2 1 3 11 12 ar 4 11 10 ar 5 12 6 ar 6 10 9 ar 7 6 5 1 8 6 7 ar 9 5 4 1 10 4 3 1 11 9 7 ar 12 9 2 1 13 7 8 1 14 8 3 1 15 3 13 1 16 1 15 1 17 1 16 1 18 1 17 1 19 3 18 1 20 4 19 1 21 5 20 1 22 5 21 1 23 8 22 1 24 8 23 1 25 10 24 1 26 11 25 1 27 12 26 1 28 13 27 1 29 14 28 1 @MOLECULE FDBF02738 24 25 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.7460 -2.1330 0.9850 C.3 1 UNK 0.0853 2 C1 -2.9000 -2.3680 0.0110 C.3 1 UNK 0.0853 3 C2 -3.8360 -1.1570 -0.0100 C.3 1 UNK 0.0011 4 C3 -3.1090 0.1670 -0.0790 C.ar 1 UNK -0.0416 5 C4 -1.7390 0.2790 0.2230 C.ar 1 UNK -0.0416 6 C5 -0.9030 -0.9280 0.5660 C.3 1 UNK 0.0011 7 C6 -1.1190 1.5370 0.1550 C.ar 1 UNK -0.0582 8 C7 -1.8530 2.6740 -0.1820 C.ar 1 UNK -0.0615 9 C8 -3.2120 2.5670 -0.4610 C.ar 1 UNK -0.0615 10 C9 -3.8380 1.3210 -0.4080 C.ar 1 UNK -0.0582 11 O -0.9270 -3.2970 1.0270 O.3 1 UNK -0.3889 12 O1 -2.3840 -2.5950 -1.3020 O.3 1 UNK -0.3889 13 H -2.1539 -1.9318 1.9535 H 1 UNK 0.0622 14 H1 -3.4513 -3.2265 0.3335 H 1 UNK 0.0622 15 H2 -4.4287 -1.1718 0.8807 H 1 UNK 0.0339 16 H3 -4.4315 -1.2352 -0.8955 H 1 UNK 0.0339 17 H4 -0.3238 -1.1978 -0.2923 H 1 UNK 0.0339 18 H5 -0.2824 -0.6645 1.3968 H 1 UNK 0.0339 19 H6 -0.1103 1.6211 0.3564 H 1 UNK 0.0620 20 H7 -1.3883 3.5945 -0.2244 H 1 UNK 0.0618 21 H8 -3.7565 3.4085 -0.7069 H 1 UNK 0.0618 22 H9 -4.8468 1.2470 -0.6127 H 1 UNK 0.0620 23 H10 -0.5636 -3.4687 0.1442 H 1 UNK 0.2099 24 H11 -1.8847 -1.8157 -1.5924 H 1 UNK 0.2099 @BOND 1 1 11 1 2 1 2 1 3 1 6 1 4 2 12 1 5 2 3 1 6 3 4 1 7 4 5 ar 8 4 10 ar 9 5 6 1 10 5 7 ar 11 7 8 ar 12 8 9 ar 13 9 10 ar 14 1 13 1 15 2 14 1 16 3 15 1 17 3 16 1 18 6 17 1 19 6 18 1 20 7 19 1 21 8 20 1 22 9 21 1 23 10 22 1 24 11 23 1 25 12 24 1 @MOLECULE FDBF02739 27 29 0 0 0 SMALL GASTEIGER @ATOM 1 F -5.7270 -0.8100 0.3800 F 1 UNK -0.2055 2 C -4.3960 -0.8170 0.2330 C.ar 1 UNK 0.1242 3 C1 -3.7030 0.3850 0.0970 C.ar 1 UNK -0.0123 4 C2 -2.3040 0.4040 -0.0580 C.ar 1 UNK 0.0634 5 C3 -1.6040 -0.8210 -0.0600 C.ar 1 UNK 0.0601 6 N -0.1920 -0.8920 -0.1420 N.ar 1 UNK -0.3006 7 C4 0.7020 0.0520 0.3190 C.ar 1 UNK 0.0604 8 C5 0.2770 1.2750 1.0280 C.3 1 UNK 0.0568 9 N1 -0.4710 2.0980 0.0940 N.am 1 UNK -0.2947 10 C6 -1.7260 1.7400 -0.3990 C.2 1 UNK 0.2488 11 O -2.4030 2.4690 -1.1280 O.2 1 UNK -0.2699 12 C7 1.9500 -0.4540 0.0320 C.ar 1 UNK 0.0505 13 N2 1.8620 -1.6870 -0.5480 N.ar 1 UNK -0.2434 14 C8 0.5730 -1.9350 -0.6170 C.ar 1 UNK 0.1007 15 C9 -2.3190 -2.0270 0.0460 C.ar 1 UNK -0.0344 16 C10 -3.7060 -2.0220 0.1970 C.ar 1 UNK -0.0245 17 C11 0.1360 3.3650 -0.2940 C.3 1 UNK 0.0039 18 H -4.2243 1.2756 0.1102 H 1 UNK 0.0654 19 H1 1.1358 1.8099 1.3762 H 1 UNK 0.0529 20 H2 -0.3313 1.0233 1.8715 H 1 UNK 0.0529 21 H3 2.8369 0.0352 0.2296 H 1 UNK 0.0848 22 H4 0.1776 -2.8138 -0.9862 H 1 UNK 0.1032 23 H5 -1.8125 -2.9255 0.0117 H 1 UNK 0.0639 24 H6 -4.2192 -2.9133 0.2819 H 1 UNK 0.0647 25 H7 1.0901 3.4634 0.1803 H 1 UNK 0.0429 26 H8 -0.4980 4.1719 0.0092 H 1 UNK 0.0429 27 H9 0.2615 3.3898 -1.3563 H 1 UNK 0.0429 @BOND 1 1 2 1 2 2 3 ar 3 2 16 ar 4 3 4 ar 5 4 5 ar 6 4 10 1 7 5 6 1 8 5 15 ar 9 6 7 ar 10 6 14 ar 11 7 8 1 12 7 12 ar 13 8 9 1 14 9 10 am 15 9 17 1 16 10 11 2 17 12 13 ar 18 13 14 ar 19 15 16 ar 20 3 18 1 21 8 19 1 22 8 20 1 23 12 21 1 24 14 22 1 25 15 23 1 26 16 24 1 27 17 25 1 28 17 26 1 29 17 27 1 @MOLECULE FDBF02740 24 24 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.8290 0.9160 0.4570 C.3 1 UNK 0.0246 2 C1 -2.5620 1.1780 -0.8630 C.3 1 UNK -0.0345 3 C2 -3.2930 -0.0600 -1.3810 C.3 1 UNK -0.0514 4 C3 -4.2300 -0.6440 -0.3280 C.3 1 UNK -0.0529 5 C4 -3.4990 -0.9330 0.9800 C.3 1 UNK -0.0514 6 C5 -2.7680 0.3040 1.5020 C.3 1 UNK -0.0345 7 O 0.7530 1.8290 -0.2060 O.2 1 UNK -0.2531 8 C6 0.5780 0.6130 -0.0780 C.2 1 UNK 0.2973 9 N -0.6670 0.0800 0.2490 N.am 1 UNK -0.2967 10 N1 1.6090 -0.3240 -0.2460 N.am 1 UNK -0.3134 11 H -1.4925 1.8588 0.8349 H 1 UNK 0.0499 12 H1 -3.2765 1.9596 -0.7097 H 1 UNK 0.0283 13 H2 -1.8296 1.4529 -1.5931 H 1 UNK 0.0283 14 H3 -2.5705 -0.8014 -1.6517 H 1 UNK 0.0266 15 H4 -3.8809 0.2294 -2.2269 H 1 UNK 0.0266 16 H5 -4.6460 -1.5563 -0.7017 H 1 UNK 0.0265 17 H6 -4.9977 0.0744 -0.1294 H 1 UNK 0.0265 18 H7 -2.7860 -1.7134 0.8141 H 1 UNK 0.0266 19 H8 -4.2238 -1.2262 1.7105 H 1 UNK 0.0266 20 H9 -3.4938 1.0383 1.7829 H 1 UNK 0.0283 21 H10 -2.1714 0.0007 2.3368 H 1 UNK 0.0283 22 H11 -0.7588 -0.8959 0.3414 H 1 UNK 0.1505 23 H12 2.5165 -0.0210 -0.4780 H 1 UNK 0.1465 24 H13 1.4248 -1.2844 -0.1319 H 1 UNK 0.1465 @BOND 1 3 2 1 2 3 4 1 3 2 1 1 4 4 5 1 5 10 8 am 6 7 8 2 7 8 9 am 8 9 1 1 9 1 6 1 10 5 6 1 11 1 11 1 12 2 12 1 13 2 13 1 14 3 14 1 15 3 15 1 16 4 16 1 17 4 17 1 18 5 18 1 19 5 19 1 20 6 20 1 21 6 21 1 22 9 22 1 23 10 23 1 24 10 24 1 @MOLECULE FDBF02741 27 27 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.8290 0.9160 0.4570 C.3 1 UNK 0.0246 2 C1 -2.5620 1.1780 -0.8630 C.3 1 UNK -0.0345 3 C2 -3.2930 -0.0600 -1.3810 C.3 1 UNK -0.0514 4 C3 -4.2300 -0.6440 -0.3280 C.3 1 UNK -0.0529 5 C4 -3.4990 -0.9330 0.9800 C.3 1 UNK -0.0514 6 C5 -2.7680 0.3040 1.5020 C.3 1 UNK -0.0345 7 O 0.7530 1.8290 -0.2060 O.2 1 UNK -0.2529 8 C6 0.5780 0.6130 -0.0780 C.2 1 UNK 0.2996 9 N -0.6670 0.0800 0.2490 N.am 1 UNK -0.2966 10 N1 1.6090 -0.3240 -0.2460 N.am 1 UNK -0.3025 11 C7 2.9640 0.0910 -0.5880 C.3 1 UNK 0.0015 12 H -1.4925 1.8588 0.8349 H 1 UNK 0.0499 13 H1 -3.2765 1.9596 -0.7097 H 1 UNK 0.0283 14 H2 -1.8296 1.4529 -1.5931 H 1 UNK 0.0283 15 H3 -2.5705 -0.8014 -1.6517 H 1 UNK 0.0266 16 H4 -3.8809 0.2294 -2.2269 H 1 UNK 0.0266 17 H5 -4.6460 -1.5563 -0.7017 H 1 UNK 0.0265 18 H6 -4.9977 0.0744 -0.1294 H 1 UNK 0.0265 19 H7 -2.7860 -1.7134 0.8141 H 1 UNK 0.0266 20 H8 -4.2238 -1.2262 1.7105 H 1 UNK 0.0266 21 H9 -3.4938 1.0383 1.7829 H 1 UNK 0.0283 22 H10 -2.1714 0.0007 2.3368 H 1 UNK 0.0283 23 H11 -0.7588 -0.8959 0.3414 H 1 UNK 0.1505 24 H12 1.4131 -1.2819 -0.1305 H 1 UNK 0.1499 25 H13 2.9994 1.1569 -0.6746 H 1 UNK 0.0426 26 H14 3.2484 -0.3522 -1.5195 H 1 UNK 0.0426 27 H15 3.6388 -0.2271 0.1791 H 1 UNK 0.0426 @BOND 1 3 2 1 2 3 4 1 3 2 1 1 4 11 10 1 5 4 5 1 6 10 8 am 7 7 8 2 8 8 9 am 9 9 1 1 10 1 6 1 11 5 6 1 12 1 12 1 13 2 13 1 14 2 14 1 15 3 15 1 16 3 16 1 17 4 17 1 18 4 18 1 19 5 19 1 20 5 20 1 21 6 21 1 22 6 22 1 23 9 23 1 24 10 24 1 25 11 25 1 26 11 26 1 27 11 27 1 @MOLECULE FDBF02743 30 30 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.8290 0.9160 0.4570 C.3 1 UNK 0.0246 2 C1 -2.5620 1.1780 -0.8630 C.3 1 UNK -0.0345 3 C2 -3.2930 -0.0600 -1.3810 C.3 1 UNK -0.0514 4 C3 -4.2300 -0.6440 -0.3280 C.3 1 UNK -0.0529 5 C4 -3.4990 -0.9330 0.9800 C.3 1 UNK -0.0514 6 C5 -2.7680 0.3040 1.5020 C.3 1 UNK -0.0345 7 O 0.7530 1.8290 -0.2060 O.2 1 UNK -0.2529 8 C6 0.5780 0.6130 -0.0780 C.2 1 UNK 0.2999 9 N -0.6670 0.0800 0.2490 N.am 1 UNK -0.2966 10 N1 1.6090 -0.3240 -0.2460 N.am 1 UNK -0.2983 11 Cl 5.4640 0.8670 0.1850 Cl 1 UNK -0.1238 12 C7 3.8190 0.3570 0.6400 C.3 1 UNK 0.0382 13 C8 2.9640 0.0910 -0.5880 C.3 1 UNK 0.0265 14 H -1.4925 1.8588 0.8349 H 1 UNK 0.0499 15 H1 -3.2765 1.9596 -0.7097 H 1 UNK 0.0283 16 H2 -1.8296 1.4529 -1.5931 H 1 UNK 0.0283 17 H3 -2.5705 -0.8014 -1.6517 H 1 UNK 0.0266 18 H4 -3.8809 0.2294 -2.2269 H 1 UNK 0.0266 19 H5 -4.6460 -1.5563 -0.7017 H 1 UNK 0.0265 20 H6 -4.9977 0.0744 -0.1294 H 1 UNK 0.0265 21 H7 -2.7860 -1.7134 0.8141 H 1 UNK 0.0266 22 H8 -4.2238 -1.2262 1.7105 H 1 UNK 0.0266 23 H9 -3.4938 1.0383 1.7829 H 1 UNK 0.0283 24 H10 -2.1714 0.0007 2.3368 H 1 UNK 0.0283 25 H11 -0.7588 -0.8959 0.3414 H 1 UNK 0.1505 26 H12 1.4131 -1.2819 -0.1305 H 1 UNK 0.1503 27 H13 3.8803 -0.5383 1.2227 H 1 UNK 0.0445 28 H14 3.3648 1.1450 1.2036 H 1 UNK 0.0445 29 H15 2.9117 0.9872 -1.1703 H 1 UNK 0.0474 30 H16 3.4202 -0.7076 -1.1348 H 1 UNK 0.0474 @BOND 1 3 2 1 2 3 4 1 3 2 1 1 4 13 10 1 5 13 12 1 6 4 5 1 7 10 8 am 8 7 8 2 9 8 9 am 10 11 12 1 11 9 1 1 12 1 6 1 13 5 6 1 14 1 14 1 15 2 15 1 16 2 16 1 17 3 17 1 18 3 18 1 19 4 19 1 20 4 20 1 21 5 21 1 22 5 22 1 23 6 23 1 24 6 24 1 25 9 25 1 26 10 26 1 27 12 27 1 28 12 28 1 29 13 29 1 30 13 30 1 @MOLECULE FDBF02744 17 17 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.3250 1.9310 0.4750 O.3 1 UNK -0.3147 2 N -1.0180 2.0720 0.1010 N.4 1 UNK -0.1998 3 C -1.6810 0.9580 0.2190 C.3 1 UNK 0.0477 4 N1 -4.9960 2.1270 -1.0430 N.ar 1 UNK -0.2629 5 C1 -3.7010 2.0770 -0.6590 C.ar 1 UNK 0.0320 6 C2 -3.1210 0.9370 -0.1870 C.ar 1 UNK -0.0133 7 C3 -3.8340 -0.2260 -0.0780 C.ar 1 UNK -0.0544 8 C4 -5.1700 -0.2140 -0.4630 C.ar 1 UNK -0.0433 9 C5 -5.6990 0.9770 -0.9340 C.ar 1 UNK 0.0276 10 H 0.7803 2.7813 0.3721 H 1 UNK 0.2363 11 H1 -1.4524 2.7774 0.6961 H 1 UNK 0.1539 12 H2 -1.1750 0.2251 -0.3741 H 1 UNK 0.0497 13 H3 -1.7038 0.7776 1.2734 H 1 UNK 0.0497 14 H4 -3.1298 2.9339 -0.7256 H 1 UNK 0.0833 15 H5 -3.3926 -1.0875 0.2798 H 1 UNK 0.0622 16 H6 -5.7496 -1.0656 -0.3999 H 1 UNK 0.0633 17 H7 -6.6908 0.9870 -1.2192 H 1 UNK 0.0829 @BOND 1 4 9 ar 2 4 5 ar 3 9 8 ar 4 5 6 ar 5 8 7 ar 6 6 7 ar 7 6 3 1 8 2 3 1 9 2 1 1 10 1 10 1 11 2 11 1 12 3 12 1 13 3 13 1 14 5 14 1 15 7 15 1 16 8 16 1 17 9 17 1 @MOLECULE FDBF02745 27 28 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.3250 1.9310 0.4750 O.3 1 UNK -0.3141 2 N -1.0180 2.0720 0.1010 N.4 1 UNK -0.1924 3 C -1.6810 0.9580 0.2190 C.3 1 UNK 0.0839 4 N1 -4.9960 2.1270 -1.0430 N.ar 1 UNK -0.2629 5 C1 -3.7010 2.0770 -0.6590 C.ar 1 UNK 0.0326 6 C2 -3.1210 0.9370 -0.1870 C.ar 1 UNK -0.0059 7 C3 -3.8340 -0.2260 -0.0780 C.ar 1 UNK -0.0538 8 C4 -5.1700 -0.2140 -0.4630 C.ar 1 UNK -0.0433 9 C5 -5.6990 0.9770 -0.9340 C.ar 1 UNK 0.0276 10 C6 -1.0760 -0.2970 0.7290 C.ar 1 UNK -0.0239 11 C7 -0.4810 -1.1650 -0.1640 C.ar 1 UNK -0.0567 12 C8 0.0880 -2.3440 0.3170 C.ar 1 UNK -0.0614 13 C9 0.0500 -2.6310 1.6810 C.ar 1 UNK -0.0617 14 C10 -0.5560 -1.7380 2.5650 C.ar 1 UNK -0.0614 15 C11 -1.1250 -0.5590 2.0840 C.ar 1 UNK -0.0567 16 H 0.7803 2.7813 0.3721 H 1 UNK 0.2363 17 H1 -1.4524 2.7774 0.6961 H 1 UNK 0.1546 18 H2 -0.6920 1.0486 0.6173 H 1 UNK 0.0583 19 H3 -3.1298 2.9339 -0.7256 H 1 UNK 0.0833 20 H4 -3.3926 -1.0875 0.2798 H 1 UNK 0.0622 21 H5 -5.7496 -1.0656 -0.3999 H 1 UNK 0.0633 22 H6 -6.6908 0.9870 -1.2192 H 1 UNK 0.0829 23 H7 -0.4575 -0.9450 -1.1720 H 1 UNK 0.0621 24 H8 0.5373 -3.0041 -0.3368 H 1 UNK 0.0618 25 H9 0.4702 -3.5040 2.0365 H 1 UNK 0.0618 26 H10 -0.5833 -1.9498 3.5747 H 1 UNK 0.0618 27 H11 -1.5756 0.1072 2.7306 H 1 UNK 0.0621 @BOND 1 4 9 ar 2 4 5 ar 3 9 8 ar 4 5 6 ar 5 8 7 ar 6 6 7 ar 7 6 3 1 8 11 12 ar 9 11 10 ar 10 2 3 1 11 2 1 1 12 3 10 1 13 12 13 ar 14 10 15 ar 15 13 14 ar 16 15 14 ar 17 1 16 1 18 2 17 1 19 3 18 1 20 5 19 1 21 7 20 1 22 8 21 1 23 9 22 1 24 11 23 1 25 12 24 1 26 13 25 1 27 14 26 1 28 15 27 1 @MOLECULE FDBF02746 21 21 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 0.4174 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 -0.3147 6 N -1.0180 2.0720 0.1010 N.4 1 UNK -0.1999 7 C1 -1.6810 0.9580 0.2190 C.3 1 UNK 0.0463 8 C2 -1.0760 -0.2970 0.7290 C.ar 1 UNK -0.0308 9 C3 -0.4810 -1.1650 -0.1640 C.ar 1 UNK -0.0456 10 C4 0.0880 -2.3440 0.3170 C.ar 1 UNK 0.0551 11 C5 0.0500 -2.6310 1.6810 C.ar 1 UNK -0.0501 12 C6 -0.5560 -1.7380 2.5650 C.ar 1 UNK -0.0609 13 C7 -1.1250 -0.5590 2.0840 C.ar 1 UNK -0.0573 14 H 0.7803 2.7813 0.3721 H 1 UNK 0.2363 15 H1 -1.4524 2.7774 0.6961 H 1 UNK 0.1539 16 H2 -2.0494 0.7302 -0.7594 H 1 UNK 0.0496 17 H3 -2.3634 1.1998 1.0069 H 1 UNK 0.0496 18 H4 -0.4575 -0.9450 -1.1720 H 1 UNK 0.0626 19 H5 0.4702 -3.5040 2.0365 H 1 UNK 0.0623 20 H6 -0.5833 -1.9498 3.5747 H 1 UNK 0.0618 21 H7 -1.5756 0.1072 2.7306 H 1 UNK 0.0621 @BOND 1 3 2 1 2 4 2 1 3 2 1 1 4 2 10 1 5 9 10 ar 6 9 8 ar 7 6 7 1 8 6 5 1 9 7 8 1 10 10 11 ar 11 8 13 ar 12 11 12 ar 13 13 12 ar 14 5 14 1 15 6 15 1 16 7 16 1 17 7 17 1 18 9 18 1 19 11 19 1 20 12 20 1 21 13 21 1 @MOLECULE FDBF02747 14 13 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.3250 1.9310 0.4750 O.3 1 UNK -0.3002 2 N -1.0180 2.0720 0.1010 N.4 1 UNK -0.2043 3 C -1.6810 0.9580 0.2190 C.3 1 UNK 0.0100 4 C1 2.4300 3.0860 0.7100 C.3 1 UNK -0.0397 5 C2 0.9620 3.1900 0.3140 C.3 1 UNK 0.0663 6 H -1.4524 2.7774 0.6961 H 1 UNK 0.1535 7 H1 -1.2341 0.2095 -0.4015 H 1 UNK 0.0411 8 H2 -2.6956 1.1130 -0.0836 H 1 UNK 0.0411 9 H3 -1.6583 0.6358 1.2391 H 1 UNK 0.0411 10 H4 2.9013 4.0385 0.5855 H 1 UNK 0.0252 11 H5 2.9166 2.3633 0.0888 H 1 UNK 0.0252 12 H6 2.5027 2.7831 1.7337 H 1 UNK 0.0252 13 H7 0.4778 3.9141 0.9354 H 1 UNK 0.0577 14 H8 0.8952 3.4888 -0.7112 H 1 UNK 0.0577 @BOND 1 2 3 1 2 2 1 1 3 5 1 1 4 5 4 1 5 2 6 1 6 3 7 1 7 3 8 1 8 3 9 1 9 4 10 1 10 4 11 1 11 4 12 1 12 5 13 1 13 5 14 1 @MOLECULE FDBF02748 20 20 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.3250 1.9310 0.4750 O.3 1 UNK -0.3027 2 N -1.0180 2.0720 0.1010 N.4 1 UNK -0.1972 3 C -1.6810 0.9580 0.2190 C.3 1 UNK 0.0479 4 N1 -4.9960 2.1270 -1.0430 N.ar 1 UNK -0.2629 5 C1 -3.7010 2.0770 -0.6590 C.ar 1 UNK 0.0320 6 C2 -3.1210 0.9370 -0.1870 C.ar 1 UNK -0.0133 7 C3 -3.8340 -0.2260 -0.0780 C.ar 1 UNK -0.0544 8 C4 -5.1700 -0.2140 -0.4630 C.ar 1 UNK -0.0433 9 C5 -5.6990 0.9770 -0.9340 C.ar 1 UNK 0.0276 10 C6 0.9620 3.1900 0.3140 C.3 1 UNK 0.0580 11 H -1.4524 2.7774 0.6961 H 1 UNK 0.1541 12 H1 -1.1750 0.2251 -0.3741 H 1 UNK 0.0497 13 H2 -1.7038 0.7776 1.2734 H 1 UNK 0.0497 14 H3 -3.1298 2.9339 -0.7256 H 1 UNK 0.0833 15 H4 -3.3926 -1.0875 0.2798 H 1 UNK 0.0622 16 H5 -5.7496 -1.0656 -0.3999 H 1 UNK 0.0633 17 H6 -6.6908 0.9870 -1.2192 H 1 UNK 0.0829 18 H7 1.9914 3.1073 0.5942 H 1 UNK 0.0544 19 H8 0.4803 3.9155 0.9357 H 1 UNK 0.0544 20 H9 0.8943 3.4957 -0.7092 H 1 UNK 0.0544 @BOND 1 4 9 ar 2 4 5 ar 3 9 8 ar 4 5 6 ar 5 8 7 ar 6 6 7 ar 7 6 3 1 8 2 3 1 9 2 1 1 10 10 1 1 11 2 11 1 12 3 12 1 13 3 13 1 14 5 14 1 15 7 15 1 16 8 16 1 17 9 17 1 18 10 18 1 19 10 19 1 20 10 20 1 @MOLECULE FDBF02749 17 16 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.3250 1.9310 0.4750 O.3 1 UNK -0.3000 2 N -1.0180 2.0720 0.1010 N.4 1 UNK -0.2043 3 C -1.6810 0.9580 0.2190 C.3 1 UNK 0.0100 4 C1 2.4300 3.0860 0.7100 C.3 1 UNK -0.0304 5 C2 3.1820 2.0470 -0.1320 C.3 1 UNK -0.0631 6 C3 0.9620 3.1900 0.3140 C.3 1 UNK 0.0688 7 H -1.4524 2.7774 0.6961 H 1 UNK 0.1535 8 H1 -1.2341 0.2095 -0.4015 H 1 UNK 0.0411 9 H2 -2.6956 1.1130 -0.0836 H 1 UNK 0.0411 10 H3 -1.6583 0.6358 1.2391 H 1 UNK 0.0411 11 H4 2.8928 4.0411 0.5737 H 1 UNK 0.0285 12 H5 2.4744 2.7760 1.7331 H 1 UNK 0.0285 13 H6 3.1526 2.3341 -1.1624 H 1 UNK 0.0230 14 H7 2.7182 1.0899 -0.0150 H 1 UNK 0.0230 15 H8 4.1996 1.9925 0.1942 H 1 UNK 0.0230 16 H9 0.4778 3.9141 0.9354 H 1 UNK 0.0580 17 H10 0.8952 3.4888 -0.7112 H 1 UNK 0.0580 @BOND 1 5 4 1 2 2 3 1 3 2 1 1 4 6 1 1 5 6 4 1 6 2 7 1 7 3 8 1 8 3 9 1 9 3 10 1 10 4 11 1 11 4 12 1 12 5 13 1 13 5 14 1 14 5 15 1 15 6 16 1 16 6 17 1 @MOLECULE FDBF02752 22 23 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.2570 1.4510 0.4230 O.3 1 UNK -0.5065 2 O1 -4.8500 -1.5770 -0.4250 O.2 1 UNK -0.2920 3 C -3.6680 -1.4540 -0.1150 C.2 1 UNK 0.1635 4 C1 -2.8170 -2.6590 0.2200 C.3 1 UNK 0.0108 5 C2 -1.6630 -2.2990 1.1410 C.3 1 UNK -0.0419 6 C3 -0.8170 -1.1880 0.5340 C.3 1 UNK -0.0232 7 C4 -1.6600 0.0110 0.1940 C.ar 1 UNK 0.0045 8 C5 -3.0220 -0.1160 -0.1200 C.ar 1 UNK 0.0240 9 C6 -3.7810 1.0120 -0.4520 C.ar 1 UNK -0.0508 10 C7 -3.1800 2.2710 -0.4820 C.ar 1 UNK -0.0576 11 C8 -1.8250 2.4040 -0.1870 C.ar 1 UNK -0.0199 12 C9 -1.0680 1.2800 0.1450 C.ar 1 UNK 0.1207 13 H 0.6369 2.3067 0.3856 H 1 UNK 0.2921 14 H1 -2.4217 -3.0663 -0.6870 H 1 UNK 0.0345 15 H2 -3.4350 -3.3714 0.7254 H 1 UNK 0.0345 16 H3 -1.0512 -3.1637 1.2922 H 1 UNK 0.0273 17 H4 -2.0607 -1.9581 2.0740 H 1 UNK 0.0273 18 H5 -0.0645 -0.8980 1.2372 H 1 UNK 0.0315 19 H6 -0.3695 -1.5549 -0.3660 H 1 UNK 0.0315 20 H7 -4.7839 0.9128 -0.6743 H 1 UNK 0.0625 21 H8 -3.7396 3.1040 -0.7228 H 1 UNK 0.0619 22 H9 -1.3806 3.3350 -0.2141 H 1 UNK 0.0654 @BOND 1 10 9 ar 2 10 11 ar 3 9 8 ar 4 2 3 2 5 11 12 ar 6 8 3 1 7 8 7 ar 8 3 4 1 9 12 7 ar 10 12 1 1 11 7 6 1 12 4 5 1 13 6 5 1 14 1 13 1 15 4 14 1 16 4 15 1 17 5 16 1 18 5 17 1 19 6 18 1 20 6 19 1 21 9 20 1 22 10 21 1 23 11 22 1 @MOLECULE FDBF02753 25 26 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.0670 2.0060 -0.6090 C.3 1 UNK 0.0788 2 O 0.2570 1.4510 0.4230 O.3 1 UNK -0.4948 3 O1 -4.8500 -1.5770 -0.4250 O.2 1 UNK -0.2920 4 C1 -3.6680 -1.4540 -0.1150 C.2 1 UNK 0.1635 5 C2 -2.8170 -2.6590 0.2200 C.3 1 UNK 0.0108 6 C3 -1.6630 -2.2990 1.1410 C.3 1 UNK -0.0419 7 C4 -0.8170 -1.1880 0.5340 C.3 1 UNK -0.0232 8 C5 -1.6600 0.0110 0.1940 C.ar 1 UNK 0.0047 9 C6 -3.0220 -0.1160 -0.1200 C.ar 1 UNK 0.0240 10 C7 -3.7810 1.0120 -0.4520 C.ar 1 UNK -0.0508 11 C8 -3.1800 2.2710 -0.4820 C.ar 1 UNK -0.0576 12 C9 -1.8250 2.4040 -0.1870 C.ar 1 UNK -0.0196 13 C10 -1.0680 1.2800 0.1450 C.ar 1 UNK 0.1239 14 H 2.0770 2.0869 -0.2651 H 1 UNK 0.0660 15 H1 0.6994 2.9770 -0.8676 H 1 UNK 0.0660 16 H2 1.0330 1.3710 -1.4695 H 1 UNK 0.0660 17 H3 -2.4217 -3.0663 -0.6870 H 1 UNK 0.0345 18 H4 -3.4350 -3.3714 0.7254 H 1 UNK 0.0345 19 H5 -1.0512 -3.1637 1.2922 H 1 UNK 0.0273 20 H6 -2.0607 -1.9581 2.0740 H 1 UNK 0.0273 21 H7 -0.0645 -0.8980 1.2372 H 1 UNK 0.0315 22 H8 -0.3695 -1.5549 -0.3660 H 1 UNK 0.0315 23 H9 -4.7839 0.9128 -0.6743 H 1 UNK 0.0625 24 H10 -3.7396 3.1040 -0.7228 H 1 UNK 0.0619 25 H11 -1.3806 3.3350 -0.2141 H 1 UNK 0.0654 @BOND 1 1 2 1 2 11 10 ar 3 11 12 ar 4 10 9 ar 5 3 4 2 6 12 13 ar 7 9 4 1 8 9 8 ar 9 4 5 1 10 13 8 ar 11 13 2 1 12 8 7 1 13 5 6 1 14 7 6 1 15 1 14 1 16 1 15 1 17 1 16 1 18 5 17 1 19 5 18 1 20 6 19 1 21 6 20 1 22 7 21 1 23 7 22 1 24 10 23 1 25 11 24 1 26 12 25 1 @MOLECULE FDBF02754 29 30 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.5010 2.1310 -0.0970 C.3 1 UNK 0.0783 2 O 2.5110 3.0190 1.0250 O.3 1 UNK -0.3917 3 C1 1.0670 2.0060 -0.6090 C.3 1 UNK 0.1126 4 O1 0.2570 1.4510 0.4230 O.3 1 UNK -0.4894 5 O2 -4.8500 -1.5770 -0.4250 O.2 1 UNK -0.2920 6 C2 -3.6680 -1.4540 -0.1150 C.2 1 UNK 0.1635 7 C3 -2.8170 -2.6590 0.2200 C.3 1 UNK 0.0108 8 C4 -1.6630 -2.2990 1.1410 C.3 1 UNK -0.0419 9 C5 -0.8170 -1.1880 0.5340 C.3 1 UNK -0.0232 10 C6 -1.6600 0.0110 0.1940 C.ar 1 UNK 0.0047 11 C7 -3.0220 -0.1160 -0.1200 C.ar 1 UNK 0.0240 12 C8 -3.7810 1.0120 -0.4520 C.ar 1 UNK -0.0508 13 C9 -3.1800 2.2710 -0.4820 C.ar 1 UNK -0.0576 14 C10 -1.8250 2.4040 -0.1870 C.ar 1 UNK -0.0196 15 C11 -1.0680 1.2800 0.1450 C.ar 1 UNK 0.1244 16 H 3.1272 2.5221 -0.8715 H 1 UNK 0.0591 17 H1 2.8692 1.1698 0.1951 H 1 UNK 0.0591 18 H2 2.1762 3.8877 0.7528 H 1 UNK 0.2095 19 H3 1.0458 1.3658 -1.4661 H 1 UNK 0.0720 20 H4 0.6942 2.9705 -0.8842 H 1 UNK 0.0720 21 H5 -2.4217 -3.0663 -0.6870 H 1 UNK 0.0345 22 H6 -3.4350 -3.3714 0.7254 H 1 UNK 0.0345 23 H7 -1.0512 -3.1637 1.2922 H 1 UNK 0.0273 24 H8 -2.0607 -1.9581 2.0740 H 1 UNK 0.0273 25 H9 -0.0645 -0.8980 1.2372 H 1 UNK 0.0315 26 H10 -0.3695 -1.5549 -0.3660 H 1 UNK 0.0315 27 H11 -4.7839 0.9128 -0.6743 H 1 UNK 0.0625 28 H12 -3.7396 3.1040 -0.7228 H 1 UNK 0.0619 29 H13 -1.3806 3.3350 -0.2141 H 1 UNK 0.0654 @BOND 1 3 1 1 2 3 4 1 3 13 12 ar 4 13 14 ar 5 12 11 ar 6 5 6 2 7 14 15 ar 8 11 6 1 9 11 10 ar 10 6 7 1 11 1 2 1 12 15 10 ar 13 15 4 1 14 10 9 1 15 7 8 1 16 9 8 1 17 1 16 1 18 1 17 1 19 2 18 1 20 3 19 1 21 3 20 1 22 7 21 1 23 7 22 1 24 8 23 1 25 8 24 1 26 9 25 1 27 9 26 1 28 12 27 1 29 13 28 1 30 14 29 1 @MOLECULE FDBF02755 32 33 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.1040 0.7960 0.3450 C.3 1 UNK -0.0357 2 C1 2.5010 2.1310 -0.0970 C.3 1 UNK 0.0864 3 O 2.5110 3.0190 1.0250 O.3 1 UNK -0.3887 4 C2 1.0670 2.0060 -0.6090 C.3 1 UNK 0.1151 5 O1 0.2570 1.4510 0.4230 O.3 1 UNK -0.4891 6 O2 -4.8500 -1.5770 -0.4250 O.2 1 UNK -0.2920 7 C3 -3.6680 -1.4540 -0.1150 C.2 1 UNK 0.1635 8 C4 -2.8170 -2.6590 0.2200 C.3 1 UNK 0.0108 9 C5 -1.6630 -2.2990 1.1410 C.3 1 UNK -0.0419 10 C6 -0.8170 -1.1880 0.5340 C.3 1 UNK -0.0232 11 C7 -1.6600 0.0110 0.1940 C.ar 1 UNK 0.0047 12 C8 -3.0220 -0.1160 -0.1200 C.ar 1 UNK 0.0240 13 C9 -3.7810 1.0120 -0.4520 C.ar 1 UNK -0.0508 14 C10 -3.1800 2.2710 -0.4820 C.ar 1 UNK -0.0576 15 C11 -1.8250 2.4040 -0.1870 C.ar 1 UNK -0.0196 16 C12 -1.0680 1.2800 0.1450 C.ar 1 UNK 0.1244 17 H 3.1065 0.1151 -0.4804 H 1 UNK 0.0256 18 H1 2.5196 0.3874 1.1427 H 1 UNK 0.0256 19 H2 4.1076 0.9520 0.6817 H 1 UNK 0.0256 20 H3 3.0927 2.4984 -0.9093 H 1 UNK 0.0624 21 H4 1.9643 2.6485 1.7354 H 1 UNK 0.2099 22 H5 1.0458 1.3658 -1.4661 H 1 UNK 0.0722 23 H6 0.6942 2.9705 -0.8842 H 1 UNK 0.0722 24 H7 -2.4217 -3.0663 -0.6870 H 1 UNK 0.0345 25 H8 -3.4350 -3.3714 0.7254 H 1 UNK 0.0345 26 H9 -1.0512 -3.1637 1.2922 H 1 UNK 0.0273 27 H10 -2.0607 -1.9581 2.0740 H 1 UNK 0.0273 28 H11 -0.0645 -0.8980 1.2372 H 1 UNK 0.0315 29 H12 -0.3695 -1.5549 -0.3660 H 1 UNK 0.0315 30 H13 -4.7839 0.9128 -0.6743 H 1 UNK 0.0625 31 H14 -3.7396 3.1040 -0.7228 H 1 UNK 0.0619 32 H15 -1.3806 3.3350 -0.2141 H 1 UNK 0.0654 @BOND 1 4 2 1 2 4 5 1 3 14 13 ar 4 14 15 ar 5 13 12 ar 6 6 7 2 7 15 16 ar 8 12 7 1 9 12 11 ar 10 7 8 1 11 2 1 1 12 2 3 1 13 16 11 ar 14 16 5 1 15 11 10 1 16 8 9 1 17 10 9 1 18 1 17 1 19 1 18 1 20 1 19 1 21 2 20 1 22 3 21 1 23 4 22 1 24 4 23 1 25 8 24 1 26 8 25 1 27 9 26 1 28 9 27 1 29 10 28 1 30 10 29 1 31 13 30 1 32 14 31 1 33 15 32 1 @MOLECULE FDBF02756 21 21 0 0 0 SMALL GASTEIGER @ATOM 1 O 6.4610 -11.1180 -0.8430 O.3 1 UNK -0.3649 2 C 7.1350 -11.5550 0.3470 C.3 1 UNK 0.1826 3 C1 8.2910 -12.4800 -0.0870 C.3 1 UNK 0.1058 4 O1 7.7770 -13.6310 -0.7640 O.3 1 UNK -0.3868 5 C2 9.1010 -12.9250 1.1470 C.3 1 UNK -0.0198 6 C3 9.5640 -11.6780 1.9270 C.3 1 UNK -0.0243 7 C4 8.3350 -10.8080 2.2580 C.3 1 UNK 0.0591 8 O2 7.6540 -10.4180 1.0560 O.3 1 UNK -0.3460 9 C5 8.7950 -9.5450 3.0090 C.3 1 UNK -0.0386 10 H 6.1123 -11.8882 -1.3185 H 1 UNK 0.2126 11 H1 6.4616 -12.0762 0.9949 H 1 UNK 0.0934 12 H2 8.9298 -11.9393 -0.7537 H 1 UNK 0.0644 13 H3 7.1966 -14.1261 -0.1649 H 1 UNK 0.2100 14 H4 9.9550 -13.4867 0.8308 H 1 UNK 0.0292 15 H5 8.4891 -13.5361 1.7771 H 1 UNK 0.0292 16 H6 10.2511 -11.1159 1.3296 H 1 UNK 0.0291 17 H7 10.0493 -11.9775 2.8324 H 1 UNK 0.0291 18 H8 7.6643 -11.3774 2.8669 H 1 UNK 0.0594 19 H9 9.4644 -8.9856 2.3894 H 1 UNK 0.0255 20 H10 9.2966 -9.8289 3.9105 H 1 UNK 0.0255 21 H11 7.9437 -8.9428 3.2490 H 1 UNK 0.0255 @BOND 1 1 2 1 2 4 3 1 3 3 2 1 4 3 5 1 5 2 8 1 6 8 7 1 7 5 6 1 8 6 7 1 9 7 9 1 10 1 10 1 11 2 11 1 12 3 12 1 13 4 13 1 14 5 14 1 15 5 15 1 16 6 16 1 17 6 17 1 18 7 18 1 19 9 19 1 20 9 20 1 21 9 21 1 @MOLECULE FDBF02757 29 29 0 0 0 SMALL GASTEIGER @ATOM 1 N 10.2380 -13.7700 0.7430 N.4 1 UNK 0.2350 2 C 10.8930 -14.3590 1.9200 C.3 1 UNK -0.0430 3 C1 11.2220 -13.0330 -0.0670 C.3 1 UNK -0.0430 4 C2 7.1350 -11.5550 0.3470 C.3 1 UNK 0.0792 5 C3 8.2910 -12.4800 -0.0870 C.3 1 UNK 0.1208 6 O 7.7770 -13.6310 -0.7640 O.3 1 UNK -0.3839 7 C4 9.1010 -12.9250 1.1470 C.3 1 UNK 0.0097 8 C5 9.5640 -11.6780 1.9270 C.3 1 UNK 0.0188 9 C6 8.3350 -10.8080 2.2580 C.3 1 UNK 0.0612 10 O1 7.6540 -10.4180 1.0560 O.3 1 UNK -0.3739 11 C7 8.7950 -9.5450 3.0090 C.3 1 UNK -0.0385 12 H 9.8587 -14.5170 0.1611 H 1 UNK 0.2031 13 H1 11.2926 -13.5788 2.5336 H 1 UNK 0.0778 14 H2 11.6854 -15.0038 1.6018 H 1 UNK 0.0778 15 H3 10.1777 -14.9231 2.4812 H 1 UNK 0.0778 16 H4 11.6408 -12.2393 0.5157 H 1 UNK 0.0778 17 H5 10.7394 -12.6253 -0.9306 H 1 UNK 0.0778 18 H6 12.0010 -13.6988 -0.3748 H 1 UNK 0.0778 19 H7 6.4686 -12.0966 0.9854 H 1 UNK 0.0588 20 H8 6.6108 -11.2170 -0.5224 H 1 UNK 0.0588 21 H9 8.9298 -11.9393 -0.7537 H 1 UNK 0.0673 22 H10 7.1966 -14.1261 -0.1649 H 1 UNK 0.2101 23 H11 8.4832 -13.5168 1.7897 H 1 UNK 0.0878 24 H12 10.2511 -11.1159 1.3296 H 1 UNK 0.0346 25 H13 10.0493 -11.9775 2.8324 H 1 UNK 0.0346 26 H14 7.6643 -11.3774 2.8669 H 1 UNK 0.0595 27 H15 9.4644 -8.9856 2.3894 H 1 UNK 0.0255 28 H16 9.2966 -9.8289 3.9105 H 1 UNK 0.0255 29 H17 7.9437 -8.9428 3.2490 H 1 UNK 0.0255 @BOND 1 6 5 1 2 5 4 1 3 5 7 1 4 3 1 1 5 4 10 1 6 1 7 1 7 1 2 1 8 10 9 1 9 7 8 1 10 8 9 1 11 9 11 1 12 1 12 1 13 2 13 1 14 2 14 1 15 2 15 1 16 3 16 1 17 3 17 1 18 3 18 1 19 4 19 1 20 4 20 1 21 5 21 1 22 6 22 1 23 7 23 1 24 8 24 1 25 8 25 1 26 9 26 1 27 11 27 1 28 11 28 1 29 11 29 1 @MOLECULE FDBF02758 20 20 0 0 0 SMALL GASTEIGER @ATOM 1 C 7.1350 -11.5550 0.3470 C.3 1 UNK 0.0739 2 C1 8.2910 -12.4800 -0.0870 C.3 1 UNK 0.0786 3 O 7.7770 -13.6310 -0.7640 O.3 1 UNK -0.3895 4 C2 9.1010 -12.9250 1.1470 C.3 1 UNK -0.0224 5 C3 9.5640 -11.6780 1.9270 C.3 1 UNK -0.0245 6 C4 8.3350 -10.8080 2.2580 C.3 1 UNK 0.0561 7 O1 7.6540 -10.4180 1.0560 O.3 1 UNK -0.3743 8 C5 8.7950 -9.5450 3.0090 C.3 1 UNK -0.0387 9 H 6.4686 -12.0966 0.9854 H 1 UNK 0.0586 10 H1 6.6108 -11.2170 -0.5224 H 1 UNK 0.0586 11 H2 8.9298 -11.9393 -0.7537 H 1 UNK 0.0616 12 H3 7.1966 -14.1261 -0.1649 H 1 UNK 0.2099 13 H4 9.9550 -13.4867 0.8308 H 1 UNK 0.0292 14 H5 8.4891 -13.5361 1.7771 H 1 UNK 0.0292 15 H6 10.2511 -11.1159 1.3296 H 1 UNK 0.0291 16 H7 10.0493 -11.9775 2.8324 H 1 UNK 0.0291 17 H8 7.6643 -11.3774 2.8669 H 1 UNK 0.0593 18 H9 9.4644 -8.9856 2.3894 H 1 UNK 0.0254 19 H10 9.2966 -9.8289 3.9105 H 1 UNK 0.0254 20 H11 7.9437 -8.9428 3.2490 H 1 UNK 0.0254 @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 6 8 1 9 1 9 1 10 1 10 1 11 2 11 1 12 3 12 1 13 4 13 1 14 4 14 1 15 5 15 1 16 5 16 1 17 6 17 1 18 8 18 1 19 8 19 1 20 8 20 1 @MOLECULE FDBF02759 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 N 1.3240 0.6840 -0.0000 N.ar 1 UNK -0.2845 2 N1 1.4410 -0.6540 -0.0000 N.ar 1 UNK -0.1821 3 C 0.1710 -1.0700 0.0000 C.ar 1 UNK 0.0520 4 C1 -0.7490 -0.0040 0.0000 C.ar 1 UNK -0.0133 5 C2 0.0330 1.1250 0.0000 C.ar 1 UNK 0.0252 6 C3 -2.2190 -0.0810 -0.0000 C.3 1 UNK -0.0368 7 H 2.0991 1.2910 0.0000 H 1 UNK 0.1882 8 H1 -0.1054 -2.0643 0.0000 H 1 UNK 0.0850 9 H2 -0.2896 2.1053 0.0000 H 1 UNK 0.0826 10 H3 -2.5224 -1.1071 0.0000 H 1 UNK 0.0278 11 H4 -2.6016 0.4041 -0.8737 H 1 UNK 0.0278 12 H5 -2.6016 0.4041 0.8736 H 1 UNK 0.0278 @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 7 1 7 1 8 3 8 1 9 5 9 1 10 6 10 1 11 6 11 1 12 6 12 1 @MOLECULE FDBF02760 28 28 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.5130 1.6390 -0.2930 O.3 1 UNK -0.5065 2 O1 -3.8070 0.2030 -0.0440 O.3 1 UNK -0.4255 3 C -4.0270 -1.0930 0.4450 C.2 1 UNK 0.3092 4 O2 -3.1600 -1.8840 0.7940 O.2 1 UNK -0.2507 5 C1 0.1940 1.2770 -0.2450 C.ar 1 UNK 0.1205 6 C2 -0.4120 0.6640 -1.3380 C.ar 1 UNK -0.0026 7 C3 -1.7580 0.3020 -1.2710 C.ar 1 UNK -0.0015 8 C4 -2.4910 0.5560 -0.1120 C.ar 1 UNK 0.1379 9 C5 -1.8790 1.1710 0.9800 C.ar 1 UNK -0.0044 10 C6 -0.5330 1.5320 0.9130 C.ar 1 UNK -0.0135 11 C7 0.3810 0.3950 -2.5770 C.3 1 UNK -0.0359 12 C8 -2.4200 -0.3570 -2.4390 C.3 1 UNK -0.0359 13 C9 -2.6470 1.4510 2.2300 C.3 1 UNK -0.0361 14 C10 -5.4980 -1.3840 0.4800 C.3 1 UNK 0.0336 15 H 2.0163 1.4740 -1.0660 H 1 UNK 0.2921 16 H1 -0.0782 1.9868 1.7201 H 1 UNK 0.0658 17 H2 -0.2446 -0.0773 -3.3053 H 1 UNK 0.0279 18 H3 1.2029 -0.2484 -2.3417 H 1 UNK 0.0279 19 H4 0.7521 1.3183 -2.9704 H 1 UNK 0.0279 20 H5 -1.7115 -0.4715 -3.2326 H 1 UNK 0.0279 21 H6 -3.2365 0.2479 -2.7742 H 1 UNK 0.0279 22 H7 -2.7856 -1.3189 -2.1458 H 1 UNK 0.0279 23 H8 -3.6554 1.1132 2.1123 H 1 UNK 0.0279 24 H9 -2.6436 2.5035 2.4225 H 1 UNK 0.0279 25 H10 -2.1922 0.9369 3.0508 H 1 UNK 0.0279 26 H11 -6.0387 -0.5318 0.1245 H 1 UNK 0.0342 27 H12 -5.7948 -1.6010 1.4848 H 1 UNK 0.0342 28 H13 -5.7098 -2.2267 -0.1444 H 1 UNK 0.0342 @BOND 1 11 6 1 2 12 7 1 3 6 7 ar 4 6 5 ar 5 7 8 ar 6 1 5 1 7 5 10 ar 8 8 2 1 9 8 9 ar 10 2 3 1 11 3 14 1 12 3 4 2 13 10 9 ar 14 9 13 1 15 1 15 1 16 10 16 1 17 11 17 1 18 11 18 1 19 11 19 1 20 12 20 1 21 12 21 1 22 12 22 1 23 13 23 1 24 13 24 1 25 13 25 1 26 14 26 1 27 14 27 1 28 14 28 1 @MOLECULE FDBF02761 22 22 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.8220 -2.3340 0.4450 C.3 1 UNK 0.0766 2 C1 1.0920 -3.7120 0.3150 C.3 1 UNK -0.0428 3 C2 2.1960 -2.2010 1.9540 C.3 1 UNK -0.0428 4 N 4.0870 -2.5830 -0.9330 N.1 1 UNK -0.1957 5 C3 3.1040 -2.4880 -0.3230 C.1 1 UNK 0.0734 6 C4 1.0460 -1.1480 -0.0190 C.ar 1 UNK -0.0280 7 C5 1.6050 0.1270 0.0620 C.ar 1 UNK -0.0571 8 C6 0.8780 1.2360 -0.3700 C.ar 1 UNK -0.0615 9 C7 -0.4080 1.0700 -0.8840 C.ar 1 UNK -0.0617 10 C8 -0.9670 -0.2050 -0.9650 C.ar 1 UNK -0.0615 11 C9 -0.2400 -1.3140 -0.5320 C.ar 1 UNK -0.0571 12 H 0.8052 -3.8690 -0.7038 H 1 UNK 0.0248 13 H1 0.2201 -3.7137 0.9353 H 1 UNK 0.0248 14 H2 1.7515 -4.4956 0.6247 H 1 UNK 0.0248 15 H3 2.7028 -1.2726 2.1154 H 1 UNK 0.0248 16 H4 2.8365 -3.0106 2.2354 H 1 UNK 0.0248 17 H5 1.3051 -2.2286 2.5460 H 1 UNK 0.0248 18 H6 2.5567 0.2499 0.4416 H 1 UNK 0.0621 19 H7 1.2916 2.1796 -0.3094 H 1 UNK 0.0618 20 H8 -0.9457 1.8906 -1.2043 H 1 UNK 0.0618 21 H9 -1.9185 -0.3281 -1.3453 H 1 UNK 0.0618 22 H10 -0.6540 -2.2575 -0.5913 H 1 UNK 0.0621 @BOND 1 10 9 ar 2 10 11 ar 3 4 5 3 4 9 8 ar 5 11 6 ar 6 8 7 ar 7 5 1 1 8 6 7 ar 9 6 1 1 10 2 1 1 11 1 3 1 12 2 12 1 13 2 13 1 14 2 14 1 15 3 15 1 16 3 16 1 17 3 17 1 18 7 18 1 19 8 19 1 20 9 20 1 21 10 21 1 22 11 22 1 @MOLECULE FDBF02762 21 22 0 0 0 SMALL GASTEIGER @ATOM 1 N -3.3650 -0.2990 -0.4640 N.ar 1 UNK -0.2477 2 N1 -3.7450 -1.3970 0.1790 N.ar 1 UNK -0.1581 3 C -4.6500 -0.8770 1.0100 C.ar 1 UNK 0.1380 4 N2 -4.8410 0.4710 0.9120 N.ar 1 UNK -0.2228 5 C1 -4.0030 0.8060 -0.0410 C.ar 1 UNK 0.1146 6 C2 1.0460 -1.1480 -0.0190 C.ar 1 UNK -0.0614 7 C3 1.6050 0.1270 0.0620 C.ar 1 UNK -0.0617 8 C4 0.8780 1.2360 -0.3700 C.ar 1 UNK -0.0614 9 C5 -0.4080 1.0700 -0.8840 C.ar 1 UNK -0.0568 10 C6 -0.9670 -0.2050 -0.9650 C.ar 1 UNK -0.0261 11 C7 -0.2400 -1.3140 -0.5320 C.ar 1 UNK -0.0568 12 C8 -2.3430 -0.3830 -1.5130 C.3 1 UNK 0.0682 13 H -5.1727 -1.4574 1.6845 H 1 UNK 0.1065 14 H1 -3.8578 1.7605 -0.4055 H 1 UNK 0.1044 15 H2 1.5840 -1.9686 0.3007 H 1 UNK 0.0618 16 H3 2.5567 0.2499 0.4416 H 1 UNK 0.0618 17 H4 1.2916 2.1796 -0.3094 H 1 UNK 0.0618 18 H5 -0.9457 1.8906 -1.2043 H 1 UNK 0.0621 19 H6 -0.6540 -2.2575 -0.5913 H 1 UNK 0.0621 20 H7 -2.4070 -1.3425 -1.9822 H 1 UNK 0.0559 21 H8 -2.5241 0.4031 -2.2159 H 1 UNK 0.0559 @BOND 1 12 10 1 2 12 1 1 3 10 9 ar 4 10 11 ar 5 9 8 ar 6 11 6 ar 7 1 5 ar 8 1 2 ar 9 8 7 ar 10 5 4 ar 11 6 7 ar 12 2 3 ar 13 4 3 ar 14 3 13 1 15 5 14 1 16 6 15 1 17 7 16 1 18 8 17 1 19 9 18 1 20 11 19 1 21 12 20 1 22 12 21 1 @MOLECULE FDBF02763 25 25 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.8220 -2.3340 0.4450 C.3 1 UNK 0.0766 2 C1 1.0920 -3.7120 0.3150 C.3 1 UNK -0.0428 3 C2 2.1960 -2.2010 1.9540 C.3 1 UNK -0.0428 4 N 4.0870 -2.5830 -0.9330 N.1 1 UNK -0.1957 5 C3 3.1040 -2.4880 -0.3230 C.1 1 UNK 0.0734 6 C4 1.0460 -1.1480 -0.0190 C.ar 1 UNK -0.0278 7 C5 1.6050 0.1270 0.0620 C.ar 1 UNK -0.0571 8 C6 0.8780 1.2360 -0.3700 C.ar 1 UNK -0.0612 9 C7 -0.4080 1.0700 -0.8840 C.ar 1 UNK -0.0588 10 C8 -0.9670 -0.2050 -0.9650 C.ar 1 UNK -0.0501 11 C9 -0.2400 -1.3140 -0.5320 C.ar 1 UNK -0.0542 12 C10 -2.3430 -0.3830 -1.5130 C.3 1 UNK -0.0397 13 H 0.8052 -3.8690 -0.7038 H 1 UNK 0.0248 14 H1 0.2201 -3.7137 0.9353 H 1 UNK 0.0248 15 H2 1.7515 -4.4956 0.6247 H 1 UNK 0.0248 16 H3 2.7028 -1.2726 2.1154 H 1 UNK 0.0248 17 H4 2.8365 -3.0106 2.2354 H 1 UNK 0.0248 18 H5 1.3051 -2.2286 2.5460 H 1 UNK 0.0248 19 H6 2.5567 0.2499 0.4416 H 1 UNK 0.0621 20 H7 1.2916 2.1796 -0.3094 H 1 UNK 0.0618 21 H8 -0.9457 1.8906 -1.2043 H 1 UNK 0.0620 22 H9 -0.6540 -2.2575 -0.5913 H 1 UNK 0.0623 23 H10 -2.7420 0.5699 -1.7917 H 1 UNK 0.0278 24 H11 -2.9690 -0.8276 -0.7677 H 1 UNK 0.0278 25 H12 -2.3050 -1.0190 -2.3726 H 1 UNK 0.0278 @BOND 1 12 10 1 2 10 9 ar 3 10 11 ar 4 4 5 3 5 9 8 ar 6 11 6 ar 7 8 7 ar 8 5 1 1 9 6 7 ar 10 6 1 1 11 2 1 1 12 1 3 1 13 2 13 1 14 2 14 1 15 2 15 1 16 3 16 1 17 3 17 1 18 3 18 1 19 7 19 1 20 8 20 1 21 9 21 1 22 11 22 1 23 12 23 1 24 12 24 1 25 12 25 1 @MOLECULE FDBF02764 12 11 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.8220 -2.3340 0.4450 C.3 1 UNK 0.0406 2 C1 1.0920 -3.7120 0.3150 C.3 1 UNK -0.0498 3 C2 2.1960 -2.2010 1.9540 C.3 1 UNK -0.0498 4 N 4.0870 -2.5830 -0.9330 N.1 1 UNK -0.1963 5 C3 3.1040 -2.4880 -0.3230 C.1 1 UNK 0.0653 6 H 1.2424 -1.5033 0.1001 H 1 UNK 0.0448 7 H1 1.7310 -4.4898 0.6779 H 1 UNK 0.0242 8 H2 0.8557 -3.8949 -0.7124 H 1 UNK 0.0242 9 H3 0.1902 -3.6936 0.8906 H 1 UNK 0.0242 10 H4 2.7731 -3.0504 2.2546 H 1 UNK 0.0242 11 H5 1.3021 -2.1517 2.5400 H 1 UNK 0.0242 12 H6 2.7692 -1.3097 2.1022 H 1 UNK 0.0242 @BOND 1 1 2 1 2 1 3 1 3 1 5 1 4 4 5 3 5 1 6 1 6 2 7 1 7 2 8 1 8 2 9 1 9 3 10 1 10 3 11 1 11 3 12 1 @MOLECULE FDBF02765 21 20 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.8580 -1.2060 1.4920 C.3 1 UNK 0.0107 2 C1 -1.2440 -1.2190 0.0770 C.3 1 UNK 0.0490 3 O -1.5630 -2.4710 -0.5410 O.3 1 UNK -0.3948 4 C2 -5.3400 -0.8470 0.2360 C.3 1 UNK -0.0433 5 C3 -4.1690 0.8360 1.4880 C.3 1 UNK -0.0433 6 N -4.0290 -0.3900 0.7010 N.4 1 UNK 0.2310 7 C4 -3.3710 -1.4300 1.4830 C.3 1 UNK -0.0303 8 H -1.6554 -0.2576 1.9440 H 1 UNK 0.0339 9 H1 -1.4163 -2.0102 2.0425 H 1 UNK 0.0339 10 H2 -1.6512 -0.4161 -0.5013 H 1 UNK 0.0559 11 H3 -0.1826 -1.0967 0.1349 H 1 UNK 0.0559 12 H4 -2.5266 -2.5719 -0.5886 H 1 UNK 0.2094 13 H5 -5.2227 -1.7429 -0.3372 H 1 UNK 0.0777 14 H6 -5.7862 -0.0893 -0.3737 H 1 UNK 0.0777 15 H7 -5.9691 -1.0428 1.0791 H 1 UNK 0.0777 16 H8 -4.6532 1.5855 0.8975 H 1 UNK 0.0777 17 H9 -3.2007 1.1838 1.7817 H 1 UNK 0.0777 18 H10 -4.7555 0.6350 2.3601 H 1 UNK 0.0777 19 H11 -3.4483 -0.1881 -0.1129 H 1 UNK 0.2028 20 H12 -3.5843 -2.3854 1.0510 H 1 UNK 0.0815 21 H13 -3.7354 -1.3943 2.4884 H 1 UNK 0.0815 @BOND 1 3 2 1 2 2 1 1 3 4 6 1 4 6 7 1 5 6 5 1 6 7 1 1 7 1 8 1 8 1 9 1 9 2 10 1 10 2 11 1 11 3 12 1 12 4 13 1 13 4 14 1 14 4 15 1 15 5 16 1 16 5 17 1 17 5 18 1 18 6 19 1 19 7 20 1 20 7 21 1 @MOLECULE FDBF02766 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 N -3.3250 -0.8540 0.0000 N.2 1 UNK -0.3038 2 C -2.1550 -0.2620 0.0000 C.2 1 UNK 0.0610 3 O 0.2280 -0.2540 -0.0000 O.2 1 UNK -0.4620 4 C1 1.2420 -1.1540 -0.0000 C.ar 1 UNK 0.0926 5 C2 0.7610 -2.4380 -0.0000 C.ar 1 UNK -0.0233 6 C3 -0.6500 -2.3230 -0.0000 C.ar 1 UNK -0.0150 7 C4 -0.9230 -0.9750 -0.0000 C.ar 1 UNK 0.1450 8 H -4.1492 -0.3155 0.0000 H 1 UNK 0.1861 9 H1 -2.1260 0.7696 0.0000 H 1 UNK 0.0860 10 H2 2.2436 -0.9055 0.0000 H 1 UNK 0.1029 11 H3 1.3140 -3.3093 0.0000 H 1 UNK 0.0649 12 H4 -1.3352 -3.0947 0.0000 H 1 UNK 0.0656 @BOND 1 1 2 2 2 2 7 1 3 3 4 ar 4 3 7 ar 5 4 5 ar 6 5 6 ar 7 6 7 ar 8 1 8 1 9 2 9 1 10 4 10 1 11 5 11 1 12 6 12 1 @MOLECULE FDBF02767 23 23 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.7760 -1.8780 1.0180 O.2 1 UNK -0.2914 2 C 1.5430 -0.7040 0.7250 C.2 1 UNK 0.1804 3 C1 0.7370 -0.2910 -0.5220 C.3 1 UNK 0.0365 4 C2 1.5950 0.7770 -1.2490 C.3 1 UNK -0.0026 5 C3 1.9770 1.9570 -0.3490 C.3 1 UNK -0.0472 6 C4 2.7520 1.4750 0.8730 C.3 1 UNK -0.0460 7 C5 1.9810 0.4190 1.6470 C.3 1 UNK 0.0114 8 N 0.6910 -1.4620 -1.4160 N.4 1 UNK 0.2323 9 C6 -0.0490 -1.1530 -2.6300 C.3 1 UNK -0.0442 10 H -0.2427 0.0594 -0.2725 H 1 UNK 0.0932 11 H1 1.0382 1.1511 -2.0827 H 1 UNK 0.0324 12 H2 2.5038 0.3018 -1.5543 H 1 UNK 0.0324 13 H3 1.0867 2.4550 -0.0262 H 1 UNK 0.0267 14 H4 2.5967 2.6279 -0.9064 H 1 UNK 0.0267 15 H5 2.9386 2.3093 1.5165 H 1 UNK 0.0269 16 H6 3.6687 1.0383 0.5356 H 1 UNK 0.0269 17 H7 2.6081 0.0185 2.4160 H 1 UNK 0.0344 18 H8 1.1120 0.8716 2.0770 H 1 UNK 0.0344 19 H9 1.6430 -1.7319 -1.6636 H 1 UNK 0.2018 20 H10 0.2213 -2.2267 -0.9311 H 1 UNK 0.2018 21 H11 0.4345 -0.3513 -3.1481 H 1 UNK 0.0777 22 H12 -1.0469 -0.8626 -2.3753 H 1 UNK 0.0777 23 H13 -0.0788 -2.0178 -3.2594 H 1 UNK 0.0777 @BOND 1 9 8 1 2 8 3 1 3 4 3 1 4 4 5 1 5 3 2 1 6 5 6 1 7 2 1 2 8 2 7 1 9 6 7 1 10 3 10 1 11 4 11 1 12 4 12 1 13 5 13 1 14 5 14 1 15 6 15 1 16 6 16 1 17 7 17 1 18 7 18 1 19 8 19 1 20 8 20 1 21 9 21 1 22 9 22 1 23 9 23 1 @MOLECULE FDBF02768 17 17 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.7760 -1.8780 1.0180 O.2 1 UNK -0.2974 2 C 1.5430 -0.7040 0.7250 C.2 1 UNK 0.1334 3 C1 0.7370 -0.2910 -0.5220 C.3 1 UNK 0.0058 4 C2 1.5950 0.7770 -1.2490 C.3 1 UNK -0.0464 5 C3 1.9770 1.9570 -0.3490 C.3 1 UNK -0.0523 6 C4 2.7520 1.4750 0.8730 C.3 1 UNK -0.0464 7 C5 1.9810 0.4190 1.6470 C.3 1 UNK 0.0058 8 H -0.2070 0.1227 -0.2347 H 1 UNK 0.0342 9 H1 0.5355 -1.1300 -1.1548 H 1 UNK 0.0342 10 H2 1.0382 1.1511 -2.0827 H 1 UNK 0.0269 11 H3 2.5038 0.3018 -1.5543 H 1 UNK 0.0269 12 H4 1.0867 2.4550 -0.0262 H 1 UNK 0.0265 13 H5 2.5967 2.6279 -0.9064 H 1 UNK 0.0265 14 H6 2.9386 2.3093 1.5165 H 1 UNK 0.0269 15 H7 3.6687 1.0383 0.5356 H 1 UNK 0.0269 16 H8 2.6081 0.0185 2.4160 H 1 UNK 0.0342 17 H9 1.1120 0.8716 2.0770 H 1 UNK 0.0342 @BOND 1 1 2 2 2 2 3 1 3 2 7 1 4 3 4 1 5 4 5 1 6 5 6 1 7 6 7 1 8 3 8 1 9 3 9 1 10 4 10 1 11 4 11 1 12 5 12 1 13 5 13 1 14 6 14 1 15 6 15 1 16 7 16 1 17 7 17 1 @MOLECULE FDBF02769 20 19 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.7580 -2.6280 0.1740 C.3 1 UNK -0.0188 2 C1 -2.2840 -2.5990 0.1760 C.3 1 UNK -0.0619 3 C2 -0.5010 0.0340 0.1860 C.3 1 UNK -0.0277 4 O 1.2620 -1.5460 -0.6020 O.3 1 UNK -0.4618 5 C3 1.6670 -2.6900 -1.2230 C.2 1 UNK 0.3042 6 O1 1.0650 -3.2930 -2.1010 O.2 1 UNK -0.2512 7 C4 -0.1560 -1.3730 -0.4960 C.3 1 UNK 0.1000 8 C5 2.9890 -3.1210 -0.6650 C.3 1 UNK 0.0332 9 H -0.4122 -2.6792 1.1853 H 1 UNK 0.0298 10 H1 -0.4445 -3.4841 -0.3861 H 1 UNK 0.0298 11 H2 -2.6239 -1.7498 0.7313 H 1 UNK 0.0231 12 H3 -2.6571 -3.4938 0.6287 H 1 UNK 0.0231 13 H4 -2.6408 -2.5330 -0.8306 H 1 UNK 0.0231 14 H5 -0.0307 0.8220 -0.3643 H 1 UNK 0.0265 15 H6 -0.1419 0.0394 1.1939 H 1 UNK 0.0265 16 H7 -1.5609 0.1809 0.1842 H 1 UNK 0.0265 17 H8 -0.6257 -1.3065 -1.4551 H 1 UNK 0.0731 18 H9 3.3064 -4.0189 -1.1528 H 1 UNK 0.0342 19 H10 2.8913 -3.3010 0.3852 H 1 UNK 0.0342 20 H11 3.7135 -2.3509 -0.8289 H 1 UNK 0.0342 @BOND 1 6 5 2 2 5 8 1 3 5 4 1 4 4 7 1 5 7 1 1 6 7 3 1 7 1 2 1 8 1 9 1 9 1 10 1 10 2 11 1 11 2 12 1 12 2 13 1 13 3 14 1 14 3 15 1 15 3 16 1 16 7 17 1 17 8 18 1 18 8 19 1 19 8 20 1 @MOLECULE FDBF02770 23 22 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.6860 -0.3180 1.7270 C.3 1 UNK -0.0245 2 C1 2.1090 -0.4180 3.1960 C.3 1 UNK -0.0216 3 C2 -0.5010 0.0340 0.1860 C.3 1 UNK -0.0602 4 C3 0.1710 -0.0060 1.6230 C.3 1 UNK -0.0128 5 N 2.4940 0.7220 1.0870 N.4 1 UNK 0.2329 6 C4 3.9140 0.3860 1.1680 C.3 1 UNK -0.0431 7 C5 2.2380 2.0200 1.7100 C.3 1 UNK -0.0431 8 H 1.8503 -1.2494 1.2265 H 1 UNK 0.0848 9 H1 1.9383 0.5204 3.6810 H 1 UNK 0.0284 10 H2 3.1488 -0.6644 3.2518 H 1 UNK 0.0284 11 H3 1.5354 -1.1798 3.6813 H 1 UNK 0.0284 12 H4 -1.5420 0.2605 0.2853 H 1 UNK 0.0232 13 H5 -0.3868 -0.9186 -0.2878 H 1 UNK 0.0232 14 H6 -0.0273 0.7871 -0.4084 H 1 UNK 0.0232 15 H7 -0.3441 -0.7522 2.1911 H 1 UNK 0.0317 16 H8 0.0877 1.0002 1.9773 H 1 UNK 0.0317 17 H9 2.2318 0.7783 0.1029 H 1 UNK 0.2030 18 H10 4.2075 0.3225 2.1950 H 1 UNK 0.0777 19 H11 4.4885 1.1448 0.6791 H 1 UNK 0.0777 20 H12 4.0856 -0.5554 0.6892 H 1 UNK 0.0777 21 H13 2.5081 1.9785 2.7445 H 1 UNK 0.0777 22 H14 1.1988 2.2591 1.6220 H 1 UNK 0.0777 23 H15 2.8198 2.7721 1.2194 H 1 UNK 0.0777 @BOND 1 3 4 1 2 5 6 1 3 5 7 1 4 5 1 1 5 4 1 1 6 1 2 1 7 1 8 1 8 2 9 1 9 2 10 1 10 2 11 1 11 3 12 1 12 3 13 1 13 3 14 1 14 4 15 1 15 4 16 1 16 5 17 1 17 6 18 1 18 6 19 1 19 6 20 1 20 7 21 1 21 7 22 1 22 7 23 1 @MOLECULE FDBF02771 22 22 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.9240 -0.7170 -0.5300 C.ar 1 UNK -0.0264 2 C1 2.0200 -1.6980 -0.1460 C.ar 1 UNK 0.0363 3 C2 2.4890 -2.9610 0.2180 C.ar 1 UNK -0.0402 4 C3 3.8570 -3.2300 0.1950 C.ar 1 UNK -0.0600 5 C4 4.7560 -2.2370 -0.1930 C.ar 1 UNK -0.0614 6 C5 4.2880 -0.9750 -0.5570 C.ar 1 UNK -0.0568 7 C6 2.4460 0.6560 -0.9280 C.3 1 UNK -0.0288 8 C7 2.3790 1.5870 0.2760 C.3 1 UNK -0.0612 9 O -0.2600 -3.4930 0.6100 O.2 1 UNK -0.2792 10 C8 -0.3820 -2.3270 0.2490 C.2 1 UNK 0.2041 11 N 0.6460 -1.4480 -0.1140 N.am 1 UNK -0.2878 12 H 1.8234 -3.6959 0.5042 H 1 UNK 0.0636 13 H1 4.2041 -4.1636 0.4650 H 1 UNK 0.0618 14 H2 5.7684 -2.4364 -0.2107 H 1 UNK 0.0618 15 H3 4.9507 -0.2380 -0.8444 H 1 UNK 0.0621 16 H4 1.4707 0.5742 -1.3605 H 1 UNK 0.0311 17 H5 3.1389 1.0644 -1.6337 H 1 UNK 0.0311 18 H6 1.6895 1.1934 0.9933 H 1 UNK 0.0233 19 H7 2.0512 2.5554 -0.0397 H 1 UNK 0.0233 20 H8 3.3493 1.6661 0.7201 H 1 UNK 0.0233 21 H9 -1.3436 -1.9545 0.2085 H 1 UNK 0.1255 22 H10 0.3658 -0.5423 -0.3793 H 1 UNK 0.1545 @BOND 1 7 1 1 2 7 8 1 3 6 1 ar 4 6 5 ar 5 1 2 ar 6 5 4 ar 7 2 11 1 8 2 3 ar 9 11 10 am 10 4 3 ar 11 10 9 2 12 3 12 1 13 4 13 1 14 5 14 1 15 6 15 1 16 7 16 1 17 7 17 1 18 8 18 1 19 8 19 1 20 8 20 1 21 10 21 1 22 11 22 1 @MOLECULE FDBF02772 30 31 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.7570 -1.7720 0.1530 C.ar 1 UNK 0.0372 2 C1 -2.7400 -2.2870 0.9710 C.ar 1 UNK -0.0462 3 C2 -4.0310 -1.7660 0.8820 C.ar 1 UNK -0.0192 4 C3 -4.3090 -0.7410 -0.0230 C.ar 1 UNK 0.1201 5 C4 -3.2960 -0.2380 -0.8390 C.ar 1 UNK -0.0192 6 C5 -2.0050 -0.7590 -0.7500 C.ar 1 UNK -0.0462 7 C6 2.9240 -0.7170 -0.5300 C.ar 1 UNK -0.0405 8 C7 2.0200 -1.6980 -0.1460 C.ar 1 UNK 0.0337 9 C8 2.4890 -2.9610 0.2180 C.ar 1 UNK -0.0405 10 C9 3.8570 -3.2300 0.1950 C.ar 1 UNK -0.0600 11 C10 4.7560 -2.2370 -0.1930 C.ar 1 UNK -0.0616 12 C11 4.2880 -0.9750 -0.5570 C.ar 1 UNK -0.0600 13 O -5.5680 -0.2320 -0.1080 O.3 1 UNK -0.4951 14 C12 -5.7820 0.8140 -1.0550 C.3 1 UNK 0.0788 15 O1 -0.2600 -3.4930 0.6100 O.2 1 UNK -0.2699 16 C13 -0.3820 -2.3270 0.2490 C.2 1 UNK 0.2483 17 N 0.6460 -1.4480 -0.1140 N.am 1 UNK -0.2815 18 H -2.5245 -3.0448 1.6376 H 1 UNK 0.0626 19 H1 -4.7805 -2.1387 1.4856 H 1 UNK 0.0654 20 H2 -3.5015 0.5198 -1.5088 H 1 UNK 0.0654 21 H3 -1.2487 -0.3930 -1.3492 H 1 UNK 0.0626 22 H4 2.5774 0.2171 -0.7991 H 1 UNK 0.0636 23 H5 1.8234 -3.6959 0.5042 H 1 UNK 0.0636 24 H6 4.2041 -4.1636 0.4650 H 1 UNK 0.0618 25 H7 5.7684 -2.4364 -0.2107 H 1 UNK 0.0618 26 H8 4.9507 -0.2380 -0.8444 H 1 UNK 0.0618 27 H9 -6.8062 1.1219 -1.0210 H 1 UNK 0.0660 28 H10 -5.5487 0.4592 -2.0371 H 1 UNK 0.0660 29 H11 -5.1516 1.6451 -0.8169 H 1 UNK 0.0660 30 H12 0.3658 -0.5423 -0.3793 H 1 UNK 0.1551 @BOND 1 14 13 1 2 5 6 ar 3 5 4 ar 4 6 1 ar 5 12 7 ar 6 12 11 ar 7 7 8 ar 8 11 10 ar 9 8 17 1 10 8 9 ar 11 17 16 am 12 13 4 1 13 4 3 ar 14 1 16 1 15 1 2 ar 16 10 9 ar 17 16 15 2 18 3 2 ar 19 2 18 1 20 3 19 1 21 5 20 1 22 6 21 1 23 7 22 1 24 9 23 1 25 10 24 1 26 11 25 1 27 12 26 1 28 14 27 1 29 14 28 1 30 14 29 1 31 17 30 1 @MOLECULE FDBF02773 23 23 0 0 0 SMALL GASTEIGER @ATOM 1 C -7.9890 0.1360 -2.2280 C.ar 1 UNK -0.0567 2 C1 -9.1020 0.0050 -3.0630 C.ar 1 UNK -0.0614 3 C2 -10.3010 -0.5000 -2.5530 C.ar 1 UNK -0.0617 4 C3 -10.3860 -0.8770 -1.2100 C.ar 1 UNK -0.0614 5 C4 -9.2740 -0.7460 -0.3750 C.ar 1 UNK -0.0567 6 C5 -8.0760 -0.2360 -0.8840 C.ar 1 UNK -0.0251 7 C6 -5.7530 -1.0600 -0.3980 C.3 1 UNK 0.0667 8 O -6.1820 -2.4080 -0.1850 O.3 1 UNK -0.3928 9 C7 -6.8680 -0.0860 0.0340 C.3 1 UNK 0.0711 10 N -6.3680 1.2760 -0.0290 N.am 1 UNK -0.3088 11 C8 -7.0520 2.2600 0.5860 C.2 1 UNK 0.2005 12 O1 -8.0990 2.0580 1.1820 O.2 1 UNK -0.2795 13 H -7.1027 0.5076 -2.6041 H 1 UNK 0.0621 14 H1 -9.0385 0.2810 -4.0554 H 1 UNK 0.0618 15 H2 -11.1240 -0.5946 -3.1684 H 1 UNK 0.0618 16 H3 -11.2711 -1.2525 -0.8349 H 1 UNK 0.0618 17 H4 -9.3367 -1.0254 0.6165 H 1 UNK 0.0621 18 H5 -5.5366 -0.9153 -1.4358 H 1 UNK 0.0579 19 H6 -4.8736 -0.8719 0.1817 H 1 UNK 0.0579 20 H7 -6.9793 -2.5803 -0.7099 H 1 UNK 0.2095 21 H8 -7.1658 -0.3113 1.0367 H 1 UNK 0.0571 22 H9 -5.5370 1.4782 -0.5166 H 1 UNK 0.1491 23 H10 -6.6773 3.2210 0.5524 H 1 UNK 0.1251 @BOND 1 2 3 ar 2 2 1 ar 3 3 4 ar 4 1 6 ar 5 4 5 ar 6 6 5 ar 7 6 9 1 8 7 8 1 9 7 9 1 10 10 9 1 11 10 11 am 12 11 12 2 13 1 13 1 14 2 14 1 15 3 15 1 16 4 16 1 17 5 17 1 18 7 18 1 19 7 19 1 20 8 20 1 21 9 21 1 22 10 22 1 23 11 23 1 @MOLECULE FDBF02774 23 23 0 0 0 SMALL GASTEIGER @ATOM 1 C -5.7530 -1.0600 -0.3980 C.3 1 UNK 0.0597 2 O -6.1820 -2.4080 -0.1850 O.3 1 UNK -0.3935 3 C1 -6.8680 -0.0860 0.0340 C.3 1 UNK 0.0351 4 N -6.3680 1.2760 -0.0290 N.am 1 UNK -0.3092 5 C2 -7.0520 2.2600 0.5860 C.2 1 UNK 0.2441 6 O1 -8.0990 2.0580 1.1820 O.2 1 UNK -0.2702 7 C3 -7.1830 4.7140 1.1650 C.ar 1 UNK -0.0496 8 C4 -6.6620 6.0100 1.1280 C.ar 1 UNK -0.0610 9 C5 -5.4590 6.2610 0.4630 C.ar 1 UNK -0.0617 10 C6 -4.7800 5.2170 -0.1700 C.ar 1 UNK -0.0610 11 C7 -5.3040 3.9220 -0.1340 C.ar 1 UNK -0.0496 12 C8 -6.5020 3.6660 0.5380 C.ar 1 UNK 0.0367 13 H -5.5366 -0.9153 -1.4358 H 1 UNK 0.0573 14 H1 -4.8736 -0.8719 0.1817 H 1 UNK 0.0573 15 H2 -6.9793 -2.5803 -0.7099 H 1 UNK 0.2095 16 H3 -7.1695 -0.3099 1.0359 H 1 UNK 0.0485 17 H4 -7.7076 -0.1898 -0.6211 H 1 UNK 0.0485 18 H5 -5.5370 1.4782 -0.5166 H 1 UNK 0.1491 19 H6 -8.0719 4.5300 1.6559 H 1 UNK 0.0625 20 H7 -7.1658 6.7820 1.5919 H 1 UNK 0.0618 21 H8 -5.0721 7.2175 0.4395 H 1 UNK 0.0618 22 H9 -3.8927 5.4019 -0.6635 H 1 UNK 0.0618 23 H10 -4.8043 3.1519 -0.6055 H 1 UNK 0.0625 @BOND 1 1 2 1 2 1 3 1 3 10 11 ar 4 10 9 ar 5 11 12 ar 6 4 3 1 7 4 5 am 8 9 8 ar 9 12 5 1 10 12 7 ar 11 5 6 2 12 8 7 ar 13 1 13 1 14 1 14 1 15 2 15 1 16 3 16 1 17 3 17 1 18 4 18 1 19 7 19 1 20 8 20 1 21 9 21 1 22 10 22 1 23 11 23 1 @MOLECULE FDBF02775 21 22 0 0 0 SMALL GASTEIGER @ATOM 1 O 6.4670 5.5260 0.5100 O.2 1 UNK -0.2687 2 C 6.7920 4.4540 0.0250 C.2 1 UNK 0.2599 3 N 5.8950 3.5090 -0.3180 N.am 1 UNK -0.3241 4 N1 9.1780 5.1110 0.1300 N.ar 1 UNK -0.2421 5 C1 8.2600 4.1770 -0.1980 C.ar 1 UNK 0.1258 6 C2 8.6600 2.9530 -0.7410 C.ar 1 UNK -0.0306 7 C3 10.0190 2.7020 -0.9370 C.ar 1 UNK -0.0504 8 C4 10.9480 3.6830 -0.5870 C.ar 1 UNK 0.0004 9 C5 10.4970 4.8930 -0.0490 C.ar 1 UNK 0.0718 10 C6 11.4190 5.8820 0.3050 C.ar 1 UNK -0.0357 11 C7 12.7860 5.6610 0.1210 C.ar 1 UNK -0.0597 12 C8 13.2340 4.4510 -0.4160 C.ar 1 UNK -0.0611 13 C9 12.3150 3.4600 -0.7700 C.ar 1 UNK -0.0526 14 H 6.2010 2.6577 -0.7066 H 1 UNK 0.1453 15 H1 4.9336 3.6697 -0.1801 H 1 UNK 0.1453 16 H2 7.9571 2.2413 -0.9947 H 1 UNK 0.0641 17 H3 10.3326 1.8031 -1.3354 H 1 UNK 0.0625 18 H4 11.0898 6.7757 0.7024 H 1 UNK 0.0639 19 H5 13.4659 6.3922 0.3819 H 1 UNK 0.0618 20 H6 14.2443 4.2894 -0.5511 H 1 UNK 0.0618 21 H7 12.6450 2.5658 -1.1656 H 1 UNK 0.0624 @BOND 1 7 6 ar 2 7 8 ar 3 13 8 ar 4 13 12 ar 5 6 5 ar 6 8 9 ar 7 12 11 ar 8 3 2 am 9 5 2 1 10 5 4 ar 11 9 4 ar 12 9 10 ar 13 2 1 2 14 11 10 ar 15 3 14 1 16 3 15 1 17 6 16 1 18 7 17 1 19 10 18 1 20 11 19 1 21 12 20 1 22 13 21 1 @MOLECULE FDBF02776 24 25 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.4820 3.7470 -0.0890 C.3 1 UNK 0.0004 2 O 6.4670 5.5260 0.5100 O.2 1 UNK -0.2685 3 C1 6.7920 4.4540 0.0250 C.2 1 UNK 0.2622 4 N 5.8950 3.5090 -0.3180 N.am 1 UNK -0.3132 5 N1 9.1780 5.1110 0.1300 N.ar 1 UNK -0.2421 6 C2 8.2600 4.1770 -0.1980 C.ar 1 UNK 0.1260 7 C3 8.6600 2.9530 -0.7410 C.ar 1 UNK -0.0306 8 C4 10.0190 2.7020 -0.9370 C.ar 1 UNK -0.0504 9 C5 10.9480 3.6830 -0.5870 C.ar 1 UNK 0.0004 10 C6 10.4970 4.8930 -0.0490 C.ar 1 UNK 0.0718 11 C7 11.4190 5.8820 0.3050 C.ar 1 UNK -0.0357 12 C8 12.7860 5.6610 0.1210 C.ar 1 UNK -0.0597 13 C9 13.2340 4.4510 -0.4160 C.ar 1 UNK -0.0611 14 C10 12.3150 3.4600 -0.7700 C.ar 1 UNK -0.0526 15 H 3.9194 2.8984 -0.4181 H 1 UNK 0.0426 16 H1 4.1731 4.6135 -0.6355 H 1 UNK 0.0426 17 H2 4.3115 3.9046 0.9555 H 1 UNK 0.0426 18 H3 6.1961 2.6628 -0.7212 H 1 UNK 0.1487 19 H4 7.9571 2.2413 -0.9947 H 1 UNK 0.0641 20 H5 10.3326 1.8031 -1.3354 H 1 UNK 0.0625 21 H6 11.0898 6.7757 0.7024 H 1 UNK 0.0639 22 H7 13.4659 6.3922 0.3819 H 1 UNK 0.0618 23 H8 14.2443 4.2894 -0.5511 H 1 UNK 0.0618 24 H9 12.6450 2.5658 -1.1656 H 1 UNK 0.0624 @BOND 1 8 7 ar 2 8 9 ar 3 14 9 ar 4 14 13 ar 5 7 6 ar 6 9 10 ar 7 13 12 ar 8 4 1 1 9 4 3 am 10 6 3 1 11 6 5 ar 12 10 5 ar 13 10 11 ar 14 3 2 2 15 12 11 ar 16 1 15 1 17 1 16 1 18 1 17 1 19 4 18 1 20 7 19 1 21 8 20 1 22 11 21 1 23 12 22 1 24 13 23 1 25 14 24 1 @MOLECULE FDBF02777 16 15 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.4020 0.3140 -1.2090 C.3 1 UNK 0.0431 2 O 3.7430 -1.9300 -2.1050 O.3 1 UNK -0.3932 3 C1 4.4150 -0.8000 -1.5410 C.3 1 UNK 0.0623 4 C2 2.2970 -0.2150 -0.2740 C.3 1 UNK -0.0445 5 O1 2.7650 2.9800 -1.5120 O.2 1 UNK -0.2795 6 C3 3.7000 2.6750 -0.7880 C.2 1 UNK 0.2002 7 N 4.1030 1.4100 -0.5650 N.am 1 UNK -0.3131 8 H 2.9432 0.6512 -2.1149 H 1 UNK 0.0518 9 H1 4.3907 -2.6227 -2.3090 H 1 UNK 0.2095 10 H2 5.1310 -0.4281 -2.2438 H 1 UNK 0.0575 11 H3 4.9080 -1.1019 -0.6406 H 1 UNK 0.0575 12 H4 2.7365 -0.5576 0.6394 H 1 UNK 0.0248 13 H5 1.7852 -1.0254 -0.7495 H 1 UNK 0.0248 14 H6 1.6021 0.5708 -0.0628 H 1 UNK 0.0248 15 H7 4.2142 3.4358 -0.3169 H 1 UNK 0.1251 16 H8 4.8666 1.2297 0.0297 H 1 UNK 0.1488 @BOND 1 2 3 1 2 3 1 1 3 5 6 2 4 1 7 1 5 1 4 1 6 6 7 am 7 1 8 1 8 2 9 1 9 3 10 1 10 3 11 1 11 4 12 1 12 4 13 1 13 4 14 1 14 6 15 1 15 7 16 1 @MOLECULE FDBF02778 27 28 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.4820 3.7470 -0.0890 C.3 1 UNK 0.0091 2 C1 4.1950 3.6750 1.4230 C.3 1 UNK -0.0495 3 O 6.4670 5.5260 0.5100 O.2 1 UNK -0.2685 4 C2 6.7920 4.4540 0.0250 C.2 1 UNK 0.2624 5 N 5.8950 3.5090 -0.3180 N.am 1 UNK -0.3104 6 N1 9.1780 5.1110 0.1300 N.ar 1 UNK -0.2421 7 C3 8.2600 4.1770 -0.1980 C.ar 1 UNK 0.1260 8 C4 8.6600 2.9530 -0.7410 C.ar 1 UNK -0.0306 9 C5 10.0190 2.7020 -0.9370 C.ar 1 UNK -0.0504 10 C6 10.9480 3.6830 -0.5870 C.ar 1 UNK 0.0004 11 C7 10.4970 4.8930 -0.0490 C.ar 1 UNK 0.0718 12 C8 11.4190 5.8820 0.3050 C.ar 1 UNK -0.0357 13 C9 12.7860 5.6610 0.1210 C.ar 1 UNK -0.0597 14 C10 13.2340 4.4510 -0.4160 C.ar 1 UNK -0.0611 15 C11 12.3150 3.4600 -0.7700 C.ar 1 UNK -0.0526 16 H 3.9065 3.0026 -0.5984 H 1 UNK 0.0459 17 H1 4.2156 4.7146 -0.4599 H 1 UNK 0.0459 18 H2 4.4623 2.7065 1.7911 H 1 UNK 0.0245 19 H3 3.1534 3.8477 1.5970 H 1 UNK 0.0245 20 H4 4.7699 4.4208 1.9311 H 1 UNK 0.0245 21 H5 6.1961 2.6628 -0.7212 H 1 UNK 0.1490 22 H6 7.9571 2.2413 -0.9947 H 1 UNK 0.0641 23 H7 10.3326 1.8031 -1.3354 H 1 UNK 0.0625 24 H8 11.0898 6.7757 0.7024 H 1 UNK 0.0639 25 H9 13.4659 6.3922 0.3819 H 1 UNK 0.0618 26 H10 14.2443 4.2894 -0.5511 H 1 UNK 0.0618 27 H11 12.6450 2.5658 -1.1656 H 1 UNK 0.0624 @BOND 1 9 8 ar 2 9 10 ar 3 15 10 ar 4 15 14 ar 5 8 7 ar 6 10 11 ar 7 14 13 ar 8 5 1 1 9 5 4 am 10 7 4 1 11 7 6 ar 12 1 2 1 13 11 6 ar 14 11 12 ar 15 4 3 2 16 13 12 ar 17 1 16 1 18 1 17 1 19 2 18 1 20 2 19 1 21 2 20 1 22 5 21 1 23 8 22 1 24 9 23 1 25 12 24 1 26 13 25 1 27 14 26 1 28 15 27 1 @MOLECULE FDBF02779 19 18 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.7430 -1.9300 -2.1050 O.3 1 UNK -0.3902 2 C 4.4150 -0.8000 -1.5410 C.3 1 UNK 0.0705 3 C1 2.2970 -0.2150 -0.2740 C.3 1 UNK -0.0442 4 C2 5.1880 -1.2200 -0.2760 C.3 1 UNK -0.0372 5 C3 3.4020 0.3140 -1.2090 C.3 1 UNK 0.0457 6 O1 2.7650 2.9800 -1.5120 O.2 1 UNK -0.2795 7 C4 3.7000 2.6750 -0.7880 C.2 1 UNK 0.2002 8 N 4.1030 1.4100 -0.5650 N.am 1 UNK -0.3128 9 H 3.2599 -1.6552 -2.9000 H 1 UNK 0.2098 10 H1 5.1128 -0.4204 -2.2578 H 1 UNK 0.0609 11 H2 1.7823 -1.0225 -0.7513 H 1 UNK 0.0248 12 H3 1.6046 0.5720 -0.0592 H 1 UNK 0.0248 13 H4 2.7370 -0.5617 0.6377 H 1 UNK 0.0248 14 H5 4.5020 -1.6021 0.4508 H 1 UNK 0.0255 15 H6 5.6993 -0.3712 0.1278 H 1 UNK 0.0255 16 H7 5.8996 -1.9783 -0.5281 H 1 UNK 0.0255 17 H8 2.9432 0.6512 -2.1149 H 1 UNK 0.0521 18 H9 4.2142 3.4358 -0.3169 H 1 UNK 0.1251 19 H10 4.8666 1.2297 0.0297 H 1 UNK 0.1488 @BOND 1 1 2 1 2 2 5 1 3 2 4 1 4 6 7 2 5 5 8 1 6 5 3 1 7 7 8 am 8 1 9 1 9 2 10 1 10 3 11 1 11 3 12 1 12 3 13 1 13 4 14 1 14 4 15 1 15 4 16 1 16 5 17 1 17 7 18 1 18 8 19 1 @MOLECULE FDBF02780 19 18 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.4820 3.7470 -0.0890 C.3 1 UNK 0.0121 2 O 3.7430 -1.9300 -2.1050 O.3 1 UNK -0.3905 3 C1 4.4150 -0.8000 -1.5410 C.3 1 UNK 0.0679 4 O1 2.7650 2.9800 -1.5120 O.2 1 UNK -0.2761 5 C2 3.7000 2.6750 -0.7880 C.2 1 UNK 0.2100 6 N 4.1030 1.4100 -0.5650 N.am 1 UNK -0.3131 7 C3 5.1880 -1.2200 -0.2760 C.3 1 UNK -0.0375 8 C4 3.4020 0.3140 -1.2090 C.3 1 UNK 0.0373 9 H 4.0754 4.7049 -0.3380 H 1 UNK 0.0322 10 H1 5.5050 3.7021 -0.3994 H 1 UNK 0.0322 11 H2 4.4235 3.5988 0.9691 H 1 UNK 0.0322 12 H3 3.2599 -1.6552 -2.9000 H 1 UNK 0.2098 13 H4 5.1128 -0.4204 -2.2578 H 1 UNK 0.0606 14 H5 4.8666 1.2297 0.0297 H 1 UNK 0.1488 15 H6 4.5020 -1.6021 0.4508 H 1 UNK 0.0255 16 H7 5.6993 -0.3712 0.1278 H 1 UNK 0.0255 17 H8 5.8996 -1.9783 -0.5281 H 1 UNK 0.0255 18 H9 2.6507 -0.0684 -0.5501 H 1 UNK 0.0487 19 H10 2.9359 0.6600 -2.1079 H 1 UNK 0.0487 @BOND 1 2 3 1 2 3 8 1 3 3 7 1 4 4 5 2 5 8 6 1 6 5 6 am 7 5 1 1 8 1 9 1 9 1 10 1 10 1 11 1 11 2 12 1 12 3 13 1 13 6 14 1 14 7 15 1 15 7 16 1 16 7 17 1 17 8 18 1 18 8 19 1 @MOLECULE FDBF02781 19 18 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.4820 3.7470 -0.0890 C.3 1 UNK 0.0122 2 O 3.7430 -1.9300 -2.1050 O.3 1 UNK -0.3932 3 C1 4.4150 -0.8000 -1.5410 C.3 1 UNK 0.0623 4 O1 2.7650 2.9800 -1.5120 O.2 1 UNK -0.2761 5 C2 3.7000 2.6750 -0.7880 C.2 1 UNK 0.2102 6 N 4.1030 1.4100 -0.5650 N.am 1 UNK -0.3108 7 C3 3.4020 0.3140 -1.2090 C.3 1 UNK 0.0434 8 C4 2.2970 -0.2150 -0.2740 C.3 1 UNK -0.0445 9 H 4.0754 4.7049 -0.3380 H 1 UNK 0.0322 10 H1 5.5050 3.7021 -0.3994 H 1 UNK 0.0322 11 H2 4.4235 3.5988 0.9691 H 1 UNK 0.0322 12 H3 4.3907 -2.6227 -2.3090 H 1 UNK 0.2095 13 H4 5.1310 -0.4281 -2.2438 H 1 UNK 0.0575 14 H5 4.9080 -1.1019 -0.6406 H 1 UNK 0.0575 15 H6 4.8666 1.2297 0.0297 H 1 UNK 0.1490 16 H7 2.9432 0.6512 -2.1149 H 1 UNK 0.0518 17 H8 2.7365 -0.5576 0.6394 H 1 UNK 0.0248 18 H9 1.7852 -1.0254 -0.7495 H 1 UNK 0.0248 19 H10 1.6021 0.5708 -0.0628 H 1 UNK 0.0248 @BOND 1 2 3 1 2 3 7 1 3 4 5 2 4 7 6 1 5 7 8 1 6 5 6 am 7 5 1 1 8 1 9 1 9 1 10 1 10 1 11 1 11 2 12 1 12 3 13 1 13 3 14 1 14 6 15 1 15 7 16 1 16 8 17 1 17 8 18 1 18 8 19 1 @MOLECULE FDBF02782 22 21 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.4820 3.7470 -0.0890 C.3 1 UNK 0.0122 2 O 3.7430 -1.9300 -2.1050 O.3 1 UNK -0.3902 3 C1 4.4150 -0.8000 -1.5410 C.3 1 UNK 0.0705 4 O1 2.7650 2.9800 -1.5120 O.2 1 UNK -0.2761 5 C2 3.7000 2.6750 -0.7880 C.2 1 UNK 0.2102 6 N 4.1030 1.4100 -0.5650 N.am 1 UNK -0.3105 7 C3 5.1880 -1.2200 -0.2760 C.3 1 UNK -0.0372 8 C4 3.4020 0.3140 -1.2090 C.3 1 UNK 0.0459 9 C5 2.2970 -0.2150 -0.2740 C.3 1 UNK -0.0442 10 H 4.0754 4.7049 -0.3380 H 1 UNK 0.0322 11 H1 5.5050 3.7021 -0.3994 H 1 UNK 0.0322 12 H2 4.4235 3.5988 0.9691 H 1 UNK 0.0322 13 H3 3.2599 -1.6552 -2.9000 H 1 UNK 0.2098 14 H4 5.1128 -0.4204 -2.2578 H 1 UNK 0.0609 15 H5 4.8666 1.2297 0.0297 H 1 UNK 0.1490 16 H6 4.5020 -1.6021 0.4508 H 1 UNK 0.0255 17 H7 5.6993 -0.3712 0.1278 H 1 UNK 0.0255 18 H8 5.8996 -1.9783 -0.5281 H 1 UNK 0.0255 19 H9 2.9432 0.6512 -2.1149 H 1 UNK 0.0521 20 H10 2.7365 -0.5576 0.6394 H 1 UNK 0.0248 21 H11 1.7852 -1.0254 -0.7495 H 1 UNK 0.0248 22 H12 1.6021 0.5708 -0.0628 H 1 UNK 0.0248 @BOND 1 2 3 1 2 3 8 1 3 3 7 1 4 4 5 2 5 8 6 1 6 8 9 1 7 5 6 am 8 5 1 1 9 1 10 1 10 1 11 1 11 1 12 1 12 2 13 1 13 3 14 1 14 6 15 1 15 7 16 1 16 7 17 1 17 7 18 1 18 8 19 1 19 9 20 1 20 9 21 1 21 9 22 1 @MOLECULE FDBF02783 22 21 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.4820 3.7470 -0.0890 C.3 1 UNK 0.0211 2 C1 4.1950 3.6750 1.4230 C.3 1 UNK -0.0570 3 O 2.7650 2.9800 -1.5120 O.2 1 UNK -0.2758 4 C2 3.7000 2.6750 -0.7880 C.2 1 UNK 0.2128 5 N 4.1030 1.4100 -0.5650 N.am 1 UNK -0.3129 6 O1 3.7430 -1.9300 -2.1050 O.3 1 UNK -0.3905 7 C3 4.4150 -0.8000 -1.5410 C.3 1 UNK 0.0679 8 C4 3.4020 0.3140 -1.2090 C.3 1 UNK 0.0373 9 C5 5.1880 -1.2200 -0.2760 C.3 1 UNK -0.0375 10 H 4.1902 4.7057 -0.4639 H 1 UNK 0.0356 11 H1 5.5276 3.6035 -0.2649 H 1 UNK 0.0356 12 H2 3.1487 3.8189 1.5947 H 1 UNK 0.0234 13 H3 4.7477 4.4396 1.9278 H 1 UNK 0.0234 14 H4 4.4893 2.7165 1.7966 H 1 UNK 0.0234 15 H5 4.8666 1.2297 0.0297 H 1 UNK 0.1488 16 H6 3.2599 -1.6552 -2.9000 H 1 UNK 0.2098 17 H7 5.1128 -0.4204 -2.2578 H 1 UNK 0.0606 18 H8 2.6507 -0.0684 -0.5501 H 1 UNK 0.0487 19 H9 2.9359 0.6600 -2.1079 H 1 UNK 0.0487 20 H10 4.5020 -1.6021 0.4508 H 1 UNK 0.0255 21 H11 5.6993 -0.3712 0.1278 H 1 UNK 0.0255 22 H12 5.8996 -1.9783 -0.5281 H 1 UNK 0.0255 @BOND 1 6 7 1 2 7 8 1 3 7 9 1 4 3 4 2 5 8 5 1 6 4 5 am 7 4 1 1 8 1 2 1 9 1 10 1 10 1 11 1 11 2 12 1 12 2 13 1 13 2 14 1 14 5 15 1 15 6 16 1 16 7 17 1 17 8 18 1 18 8 19 1 19 9 20 1 20 9 21 1 21 9 22 1 @MOLECULE FDBF02784 22 21 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.4820 3.7470 -0.0890 C.3 1 UNK 0.0211 2 C1 4.1950 3.6750 1.4230 C.3 1 UNK -0.0570 3 O 2.7650 2.9800 -1.5120 O.2 1 UNK -0.2758 4 C2 3.7000 2.6750 -0.7880 C.2 1 UNK 0.2130 5 N 4.1030 1.4100 -0.5650 N.am 1 UNK -0.3105 6 O1 3.7430 -1.9300 -2.1050 O.3 1 UNK -0.3932 7 C3 4.4150 -0.8000 -1.5410 C.3 1 UNK 0.0623 8 C4 3.4020 0.3140 -1.2090 C.3 1 UNK 0.0434 9 C5 2.2970 -0.2150 -0.2740 C.3 1 UNK -0.0445 10 H 4.1902 4.7057 -0.4639 H 1 UNK 0.0356 11 H1 5.5276 3.6035 -0.2649 H 1 UNK 0.0356 12 H2 3.1487 3.8189 1.5947 H 1 UNK 0.0234 13 H3 4.7477 4.4396 1.9278 H 1 UNK 0.0234 14 H4 4.4893 2.7165 1.7966 H 1 UNK 0.0234 15 H5 4.8666 1.2297 0.0297 H 1 UNK 0.1490 16 H6 4.3907 -2.6227 -2.3090 H 1 UNK 0.2095 17 H7 5.1310 -0.4281 -2.2438 H 1 UNK 0.0575 18 H8 4.9080 -1.1019 -0.6406 H 1 UNK 0.0575 19 H9 2.9432 0.6512 -2.1149 H 1 UNK 0.0518 20 H10 2.7365 -0.5576 0.6394 H 1 UNK 0.0248 21 H11 1.7852 -1.0254 -0.7495 H 1 UNK 0.0248 22 H12 1.6021 0.5708 -0.0628 H 1 UNK 0.0248 @BOND 1 6 7 1 2 7 8 1 3 3 4 2 4 8 5 1 5 8 9 1 6 4 5 am 7 4 1 1 8 1 2 1 9 1 10 1 10 1 11 1 11 2 12 1 12 2 13 1 13 2 14 1 14 5 15 1 15 6 16 1 16 7 17 1 17 7 18 1 18 8 19 1 19 9 20 1 20 9 21 1 21 9 22 1 @MOLECULE FDBF02785 22 21 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.4820 3.7470 -0.0890 C.3 1 UNK 0.0963 2 C1 4.1950 3.6750 1.4230 C.3 1 UNK -0.0381 3 O 2.7650 2.9800 -1.5120 O.2 1 UNK -0.2738 4 C2 3.7000 2.6750 -0.7880 C.2 1 UNK 0.2331 5 N 4.1030 1.4100 -0.5650 N.am 1 UNK -0.3141 6 O1 6.4670 5.5260 0.5100 O.2 1 UNK -0.2795 7 C3 6.7920 4.4540 0.0250 C.2 1 UNK 0.2005 8 N1 5.8950 3.5090 -0.3180 N.am 1 UNK -0.3068 9 C4 3.4020 0.3140 -1.2090 C.3 1 UNK 0.0088 10 C5 2.2970 -0.2150 -0.2740 C.3 1 UNK -0.0495 11 H 4.2049 4.7111 -0.4614 H 1 UNK 0.0592 12 H1 4.4728 2.7103 1.7932 H 1 UNK 0.0252 13 H2 3.1515 3.8365 1.5961 H 1 UNK 0.0252 14 H3 4.7613 4.4282 1.9298 H 1 UNK 0.0252 15 H4 4.8666 1.2297 0.0297 H 1 UNK 0.1487 16 H5 7.7946 4.2638 -0.1286 H 1 UNK 0.1251 17 H6 6.1961 2.6628 -0.7212 H 1 UNK 0.1492 18 H7 4.0937 -0.4736 -1.4237 H 1 UNK 0.0459 19 H8 2.9602 0.6616 -2.1194 H 1 UNK 0.0459 20 H9 2.7371 -0.5630 0.6371 H 1 UNK 0.0245 21 H10 1.7813 -1.0216 -0.7519 H 1 UNK 0.0245 22 H11 1.6054 0.5723 -0.0580 H 1 UNK 0.0245 @BOND 1 3 4 2 2 9 5 1 3 9 10 1 4 4 5 am 5 4 1 1 6 8 1 1 7 8 7 am 8 1 2 1 9 7 6 2 10 1 11 1 11 2 12 1 12 2 13 1 13 2 14 1 14 5 15 1 15 7 16 1 16 8 17 1 17 9 18 1 18 9 19 1 19 10 20 1 20 10 21 1 21 10 22 1 @MOLECULE FDBF02786 25 24 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.7430 -1.9300 -2.1050 O.3 1 UNK -0.3902 2 C 4.4150 -0.8000 -1.5410 C.3 1 UNK 0.0705 3 O1 2.7650 2.9800 -1.5120 O.2 1 UNK -0.2758 4 C1 3.7000 2.6750 -0.7880 C.2 1 UNK 0.2130 5 N 4.1030 1.4100 -0.5650 N.am 1 UNK -0.3103 6 C2 5.1880 -1.2200 -0.2760 C.3 1 UNK -0.0372 7 C3 3.4020 0.3140 -1.2090 C.3 1 UNK 0.0459 8 C4 4.4820 3.7470 -0.0890 C.3 1 UNK 0.0211 9 C5 4.1950 3.6750 1.4230 C.3 1 UNK -0.0570 10 C6 2.2970 -0.2150 -0.2740 C.3 1 UNK -0.0442 11 H 3.2599 -1.6552 -2.9000 H 1 UNK 0.2098 12 H1 5.1128 -0.4204 -2.2578 H 1 UNK 0.0609 13 H2 4.8666 1.2297 0.0297 H 1 UNK 0.1490 14 H3 4.5020 -1.6021 0.4508 H 1 UNK 0.0255 15 H4 5.6993 -0.3712 0.1278 H 1 UNK 0.0255 16 H5 5.8996 -1.9783 -0.5281 H 1 UNK 0.0255 17 H6 2.9432 0.6512 -2.1149 H 1 UNK 0.0521 18 H7 4.1902 4.7057 -0.4639 H 1 UNK 0.0356 19 H8 5.5276 3.6035 -0.2649 H 1 UNK 0.0356 20 H9 3.1487 3.8189 1.5947 H 1 UNK 0.0234 21 H10 4.7477 4.4396 1.9278 H 1 UNK 0.0234 22 H11 4.4893 2.7165 1.7966 H 1 UNK 0.0234 23 H12 2.7365 -0.5576 0.6394 H 1 UNK 0.0248 24 H13 1.7852 -1.0254 -0.7495 H 1 UNK 0.0248 25 H14 1.6021 0.5708 -0.0628 H 1 UNK 0.0248 @BOND 1 1 2 1 2 2 7 1 3 2 6 1 4 3 4 2 5 7 5 1 6 7 10 1 7 4 5 am 8 4 8 1 9 8 9 1 10 1 11 1 11 2 12 1 12 5 13 1 13 6 14 1 14 6 15 1 15 6 16 1 16 7 17 1 17 8 18 1 18 8 19 1 19 9 20 1 20 9 21 1 21 9 22 1 22 10 23 1 23 10 24 1 24 10 25 1 @MOLECULE FDBF02787 21 21 0 0 0 SMALL GASTEIGER @ATOM 1 N 5.6260 -0.3270 0.7360 N.pl3 1 UNK -0.3568 2 Cl 4.0990 -2.9550 0.6030 Cl 1 UNK -0.0816 3 C 3.4700 -1.3840 0.2590 C.ar 1 UNK 0.0623 4 C1 2.1330 -1.2690 -0.1200 C.ar 1 UNK -0.0295 5 C2 1.6210 -0.0170 -0.3950 C.ar 1 UNK 0.0382 6 C3 2.3900 1.1250 -0.3070 C.ar 1 UNK -0.0478 7 C4 3.7280 1.0110 0.0710 C.ar 1 UNK -0.0389 8 C5 4.2680 -0.2430 0.3540 C.ar 1 UNK 0.0431 9 O -0.1530 0.9770 -1.5630 O.2 1 UNK -0.2702 10 C6 0.1940 0.0830 -0.7950 C.2 1 UNK 0.2439 11 N1 -0.6580 -0.8830 -0.2720 N.am 1 UNK -0.3144 12 C7 -2.0600 -0.9340 -0.5850 C.3 1 UNK 0.0004 13 H 6.1717 0.4902 0.7969 H 1 UNK 0.1424 14 H1 6.0264 -1.2027 0.9412 H 1 UNK 0.1424 15 H2 1.5354 -2.1071 -0.1938 H 1 UNK 0.0640 16 H3 1.9818 2.0492 -0.5175 H 1 UNK 0.0626 17 H4 4.3181 1.8547 0.1412 H 1 UNK 0.0637 18 H5 -0.2857 -1.5602 0.3380 H 1 UNK 0.1487 19 H6 -2.3051 -0.1365 -1.2549 H 1 UNK 0.0426 20 H7 -2.6302 -0.8321 0.3146 H 1 UNK 0.0426 21 H8 -2.2883 -1.8714 -1.0478 H 1 UNK 0.0426 @BOND 1 9 10 2 2 10 5 1 3 10 11 am 4 12 11 1 5 5 6 ar 6 5 4 ar 7 6 7 ar 8 4 3 ar 9 7 8 ar 10 3 8 ar 11 3 2 1 12 8 1 1 13 1 13 1 14 1 14 1 15 4 15 1 16 6 16 1 17 7 17 1 18 11 18 1 19 12 19 1 20 12 20 1 21 12 21 1 @MOLECULE FDBF02788 24 24 0 0 0 SMALL GASTEIGER @ATOM 1 N 5.6260 -0.3270 0.7360 N.pl3 1 UNK -0.3568 2 Cl 4.0990 -2.9550 0.6030 Cl 1 UNK -0.0816 3 C 3.4700 -1.3840 0.2590 C.ar 1 UNK 0.0623 4 C1 2.1330 -1.2690 -0.1200 C.ar 1 UNK -0.0295 5 C2 1.6210 -0.0170 -0.3950 C.ar 1 UNK 0.0382 6 C3 2.3900 1.1250 -0.3070 C.ar 1 UNK -0.0478 7 C4 3.7280 1.0110 0.0710 C.ar 1 UNK -0.0389 8 C5 4.2680 -0.2430 0.3540 C.ar 1 UNK 0.0431 9 O -0.1530 0.9770 -1.5630 O.2 1 UNK -0.2702 10 C6 0.1940 0.0830 -0.7950 C.2 1 UNK 0.2441 11 N1 -0.6580 -0.8830 -0.2720 N.am 1 UNK -0.3116 12 C7 -2.0600 -0.9340 -0.5850 C.3 1 UNK 0.0091 13 C8 -2.8750 -0.1110 0.4010 C.3 1 UNK -0.0495 14 H 6.1717 0.4902 0.7969 H 1 UNK 0.1424 15 H1 6.0264 -1.2027 0.9412 H 1 UNK 0.1424 16 H2 1.5354 -2.1071 -0.1938 H 1 UNK 0.0640 17 H3 1.9818 2.0492 -0.5175 H 1 UNK 0.0626 18 H4 4.3181 1.8547 0.1412 H 1 UNK 0.0637 19 H5 -0.2857 -1.5602 0.3380 H 1 UNK 0.1490 20 H6 -2.3893 -1.9513 -0.5462 H 1 UNK 0.0459 21 H7 -2.2031 -0.5277 -1.5645 H 1 UNK 0.0459 22 H8 -2.7437 -0.5038 1.3876 H 1 UNK 0.0245 23 H9 -3.9101 -0.1567 0.1338 H 1 UNK 0.0245 24 H10 -2.5445 0.9064 0.3752 H 1 UNK 0.0245 @BOND 1 9 10 2 2 10 5 1 3 10 11 am 4 12 11 1 5 12 13 1 6 5 6 ar 7 5 4 ar 8 6 7 ar 9 4 3 ar 10 7 8 ar 11 3 8 ar 12 3 2 1 13 8 1 1 14 1 14 1 15 1 15 1 16 4 16 1 17 6 17 1 18 7 18 1 19 11 19 1 20 12 20 1 21 12 21 1 22 13 22 1 23 13 23 1 24 13 24 1 @MOLECULE FDBF02789 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.0790 0.1570 -0.4890 C.3 1 UNK 0.0394 2 F 3.2030 1.2780 0.1760 F 1 UNK -0.2184 3 C1 2.2500 0.4680 -0.3530 C.3 1 UNK 0.1890 4 O 0.9770 0.9480 0.0480 O.3 1 UNK -0.3526 5 H -1.0197 0.5503 -0.1645 H 1 UNK 0.0524 6 H1 0.0224 -0.8522 -0.1481 H 1 UNK 0.0524 7 H2 -0.0329 0.1787 -1.5578 H 1 UNK 0.0524 8 H3 2.3196 0.4785 -1.4207 H 1 UNK 0.0926 9 H4 2.3888 -0.5351 -0.0073 H 1 UNK 0.0926 @BOND 1 1 4 1 2 3 4 1 3 3 2 1 4 1 5 1 5 1 6 1 6 1 7 1 7 3 8 1 8 3 9 1 @MOLECULE FDBF02790 11 10 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.0790 0.1570 -0.4890 C.3 1 UNK 0.1377 2 F 1.2850 -1.7730 -0.3890 F 1 UNK -0.1704 3 C1 0.0860 -1.2740 -0.0200 C.3 1 UNK 0.3983 4 F1 0.0140 -1.3470 1.3280 F 1 UNK -0.1704 5 F2 -0.8710 -2.0800 -0.5270 F 1 UNK -0.1704 6 F3 -2.4370 0.0880 -0.5850 F 1 UNK -0.1704 7 C2 -1.3950 0.7640 -0.0510 C.3 1 UNK 0.3983 8 F4 -1.5030 2.0540 -0.4320 F 1 UNK -0.1704 9 F5 -1.5300 0.7170 1.2920 F 1 UNK -0.1704 10 H 0.7201 0.7440 -0.0867 H 1 UNK 0.0441 11 H1 -0.0642 0.1516 -1.5589 H 1 UNK 0.0441 @BOND 1 6 7 1 2 5 3 1 3 1 7 1 4 1 3 1 5 8 7 1 6 2 3 1 7 7 9 1 8 3 4 1 9 1 10 1 10 1 11 1 @MOLECULE FDBF02791 12 11 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.0790 0.1570 -0.4890 C.3 1 UNK 0.1456 2 F 1.2850 -1.7730 -0.3890 F 1 UNK -0.1682 3 C1 0.0860 -1.2740 -0.0200 C.3 1 UNK 0.4129 4 F1 0.0140 -1.3470 1.3280 F 1 UNK -0.1682 5 F2 -0.8710 -2.0800 -0.5270 F 1 UNK -0.1682 6 F3 3.2030 1.2780 0.1760 F 1 UNK -0.2184 7 C2 2.2500 0.4680 -0.3530 C.3 1 UNK 0.1896 8 O 0.9770 0.9480 0.0480 O.3 1 UNK -0.3405 9 H -1.0199 0.5385 -0.1513 H 1 UNK 0.0651 10 H1 -0.0479 0.1919 -1.5580 H 1 UNK 0.0651 11 H2 2.3196 0.4785 -1.4207 H 1 UNK 0.0926 12 H3 2.3888 -0.5351 -0.0073 H 1 UNK 0.0926 @BOND 1 5 3 1 2 1 3 1 3 1 8 1 4 2 3 1 5 7 8 1 6 7 6 1 7 3 4 1 8 1 9 1 9 1 10 1 10 7 11 1 11 7 12 1 @MOLECULE FDBF02792 12 11 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.0790 0.1570 -0.4890 C.3 1 UNK 0.2457 2 F 1.2850 -1.7730 -0.3890 F 1 UNK -0.1676 3 C1 0.0860 -1.2740 -0.0200 C.3 1 UNK 0.4239 4 F1 0.0140 -1.3470 1.3280 F 1 UNK -0.1676 5 F2 -0.8710 -2.0800 -0.5270 F 1 UNK -0.1676 6 F3 -2.4370 0.0880 -0.5850 F 1 UNK -0.1676 7 C2 -1.3950 0.7640 -0.0510 C.3 1 UNK 0.4239 8 F4 -1.5030 2.0540 -0.4320 F 1 UNK -0.1676 9 F5 -1.5300 0.7170 1.2920 F 1 UNK -0.1676 10 O 0.9770 0.9480 0.0480 O.3 1 UNK -0.3762 11 H -0.0582 0.1443 -1.5587 H 1 UNK 0.0777 12 H1 0.9283 0.9376 1.0167 H 1 UNK 0.2104 @BOND 1 6 7 1 2 5 3 1 3 1 7 1 4 1 3 1 5 1 10 1 6 8 7 1 7 2 3 1 8 7 9 1 9 3 4 1 10 1 11 1 11 10 12 1 @MOLECULE FDBF02793 16 16 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.1090 -0.0990 0.5880 C.3 1 UNK 0.0692 2 O -0.8010 -0.9890 -0.0450 O.3 1 UNK -0.3904 3 Br 5.9620 -1.7390 -0.4780 Br 1 UNK -0.0503 4 C1 4.1700 -1.2380 -0.1510 C.ar 1 UNK 0.0179 5 C2 3.8330 -0.5860 1.0350 C.ar 1 UNK -0.0474 6 C3 2.5100 -0.2160 1.2760 C.ar 1 UNK -0.0554 7 C4 1.5470 -0.5030 0.3260 C.ar 1 UNK -0.0221 8 C5 1.8600 -1.1490 -0.8560 C.ar 1 UNK -0.0554 9 C6 3.1830 -1.5200 -1.0970 C.ar 1 UNK -0.0474 10 H -0.0695 -0.1101 1.6430 H 1 UNK 0.0607 11 H1 -0.0445 0.8816 0.1884 H 1 UNK 0.0607 12 H2 -0.6750 -1.8843 0.3064 H 1 UNK 0.2098 13 H3 4.5627 -0.3773 1.7343 H 1 UNK 0.0629 14 H4 2.2531 0.2656 2.1518 H 1 UNK 0.0621 15 H5 1.1247 -1.3539 -1.5505 H 1 UNK 0.0621 16 H6 3.4320 -2.0028 -1.9744 H 1 UNK 0.0629 @BOND 1 9 8 ar 2 9 4 ar 3 8 7 ar 4 3 4 1 5 4 5 ar 6 2 1 1 7 7 1 1 8 7 6 ar 9 5 6 ar 10 1 10 1 11 1 11 1 12 2 12 1 13 5 13 1 14 6 14 1 15 8 15 1 16 9 16 1 @MOLECULE FDBF02794 19 19 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.1460 -0.6990 0.3110 C.3 1 UNK 0.0369 2 C1 0.1090 -0.0990 0.5880 C.3 1 UNK 0.0723 3 O -0.8010 -0.9890 -0.0450 O.3 1 UNK -0.3784 4 Br 5.9620 -1.7390 -0.4780 Br 1 UNK -0.0503 5 C2 4.1700 -1.2380 -0.1510 C.ar 1 UNK 0.0179 6 C3 3.8330 -0.5860 1.0350 C.ar 1 UNK -0.0474 7 C4 2.5100 -0.2160 1.2760 C.ar 1 UNK -0.0553 8 C5 1.5470 -0.5030 0.3260 C.ar 1 UNK -0.0219 9 C6 1.8600 -1.1490 -0.8560 C.ar 1 UNK -0.0553 10 C7 3.1830 -1.5200 -1.0970 C.ar 1 UNK -0.0474 11 H -2.8015 -1.3861 -0.1820 H 1 UNK 0.0524 12 H1 -2.3865 0.3000 0.0125 H 1 UNK 0.0524 13 H2 -2.2626 -0.7925 1.3705 H 1 UNK 0.0524 14 H3 -0.0695 -0.1101 1.6430 H 1 UNK 0.0610 15 H4 -0.0445 0.8816 0.1884 H 1 UNK 0.0610 16 H5 4.5627 -0.3773 1.7343 H 1 UNK 0.0629 17 H6 2.2531 0.2656 2.1518 H 1 UNK 0.0621 18 H7 1.1247 -1.3539 -1.5505 H 1 UNK 0.0621 19 H8 3.4320 -2.0028 -1.9744 H 1 UNK 0.0629 @BOND 1 10 9 ar 2 10 5 ar 3 9 8 ar 4 4 5 1 5 5 6 ar 6 3 1 1 7 3 2 1 8 8 2 1 9 8 7 ar 10 6 7 ar 11 1 11 1 12 1 12 1 13 1 13 1 14 2 14 1 15 2 15 1 16 6 16 1 17 7 17 1 18 9 18 1 19 10 19 1 @MOLECULE FDBF02795 21 22 0 0 0 SMALL GASTEIGER @ATOM 1 O 10.3930 0.9900 0.9900 O.2 1 UNK -0.2755 2 C 9.3790 0.3600 0.6900 C.2 1 UNK 0.2175 3 N 8.1940 0.9700 0.3280 N.am 1 UNK -0.2851 4 C1 7.0510 0.2690 -0.0960 C.ar 1 UNK 0.0400 5 C2 7.1260 -1.1070 -0.3510 C.ar 1 UNK -0.0255 6 C3 8.4530 -1.8020 -0.2490 C.3 1 UNK -0.0177 7 C4 9.3260 -1.1510 0.8130 C.3 1 UNK 0.0283 8 C5 5.9860 -1.7850 -0.7940 C.ar 1 UNK -0.0534 9 C6 4.7830 -1.0980 -0.9670 C.ar 1 UNK -0.0198 10 C7 4.7180 0.2720 -0.7170 C.ar 1 UNK 0.1186 11 C8 5.8520 0.9610 -0.2880 C.ar 1 UNK 0.0013 12 O1 3.5450 0.9400 -0.8960 O.3 1 UNK -0.5067 13 H 8.1467 1.9525 0.3692 H 1 UNK 0.1548 14 H1 8.9512 -1.7466 -1.1943 H 1 UNK 0.0318 15 H2 8.2845 -2.8225 0.0252 H 1 UNK 0.0318 16 H3 10.3201 -1.5360 0.7206 H 1 UNK 0.0362 17 H4 8.8966 -1.3803 1.7659 H 1 UNK 0.0362 18 H5 6.0341 -2.7964 -0.9937 H 1 UNK 0.0622 19 H6 3.9406 -1.6051 -1.2804 H 1 UNK 0.0654 20 H7 5.8061 1.9770 -0.1131 H 1 UNK 0.0673 21 H8 2.7822 0.4784 -1.1842 H 1 UNK 0.2921 @BOND 1 9 8 ar 2 9 10 ar 3 12 10 1 4 8 5 ar 5 10 11 ar 6 5 6 1 7 5 4 ar 8 11 4 ar 9 6 7 1 10 4 3 1 11 3 2 am 12 2 7 1 13 2 1 2 14 3 13 1 15 6 14 1 16 6 15 1 17 7 16 1 18 7 17 1 19 8 18 1 20 9 19 1 21 11 20 1 22 12 21 1 @MOLECULE FDBF02797 24 25 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.3410 0.2040 -0.6900 C.3 1 UNK 0.0788 2 O 10.3930 0.9900 0.9900 O.2 1 UNK -0.2755 3 C1 9.3790 0.3600 0.6900 C.2 1 UNK 0.2175 4 N 8.1940 0.9700 0.3280 N.am 1 UNK -0.2851 5 C2 7.0510 0.2690 -0.0960 C.ar 1 UNK 0.0400 6 C3 7.1260 -1.1070 -0.3510 C.ar 1 UNK -0.0255 7 C4 8.4530 -1.8020 -0.2490 C.3 1 UNK -0.0177 8 C5 9.3260 -1.1510 0.8130 C.3 1 UNK 0.0283 9 C6 5.9860 -1.7850 -0.7940 C.ar 1 UNK -0.0534 10 C7 4.7830 -1.0980 -0.9670 C.ar 1 UNK -0.0196 11 C8 4.7180 0.2720 -0.7170 C.ar 1 UNK 0.1219 12 C9 5.8520 0.9610 -0.2880 C.ar 1 UNK 0.0015 13 O1 3.5450 0.9400 -0.8960 O.3 1 UNK -0.4951 14 H 1.4992 0.8418 -0.8619 H 1 UNK 0.0660 15 H1 2.3132 -0.1600 0.3158 H 1 UNK 0.0660 16 H2 2.3072 -0.6220 -1.3693 H 1 UNK 0.0660 17 H3 8.1467 1.9525 0.3692 H 1 UNK 0.1548 18 H4 8.9512 -1.7466 -1.1943 H 1 UNK 0.0318 19 H5 8.2845 -2.8225 0.0252 H 1 UNK 0.0318 20 H6 10.3201 -1.5360 0.7206 H 1 UNK 0.0362 21 H7 8.8966 -1.3803 1.7659 H 1 UNK 0.0362 22 H8 6.0341 -2.7964 -0.9937 H 1 UNK 0.0622 23 H9 3.9406 -1.6051 -1.2804 H 1 UNK 0.0654 24 H10 5.8061 1.9770 -0.1131 H 1 UNK 0.0673 @BOND 1 10 9 ar 2 10 11 ar 3 13 11 1 4 13 1 1 5 9 6 ar 6 11 12 ar 7 6 7 1 8 6 5 ar 9 12 5 ar 10 7 8 1 11 5 4 1 12 4 3 am 13 3 8 1 14 3 2 2 15 1 14 1 16 1 15 1 17 1 16 1 18 4 17 1 19 7 18 1 20 7 19 1 21 8 20 1 22 8 21 1 23 9 22 1 24 10 23 1 25 12 24 1 @MOLECULE FDBF02798 30 31 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.1830 1.3480 0.4590 C.3 1 UNK -0.0430 2 N -2.4210 0.6100 0.7050 N.4 1 UNK 0.2353 3 C1 -3.4740 1.5150 1.1820 C.3 1 UNK -0.0160 4 C2 -4.7580 0.7460 1.4980 C.3 1 UNK 0.0525 5 N1 -5.1750 -0.0580 0.3420 N.pl3 1 UNK -0.3186 6 C3 -4.1310 -0.8950 -0.2580 C.3 1 UNK 0.0525 7 C4 -2.8650 -0.0730 -0.5160 C.3 1 UNK -0.0160 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 0.0802 10 C6 -6.5130 -0.4590 0.2670 C.ar 1 UNK 0.0500 11 C7 -6.9040 -1.6870 0.8400 C.ar 1 UNK -0.0391 12 C8 -8.2290 -2.1190 0.7850 C.ar 1 UNK -0.0585 13 C9 -9.1940 -1.3320 0.1560 C.ar 1 UNK -0.0419 14 C10 -8.8340 -0.1130 -0.4180 C.ar 1 UNK 0.0610 15 Cl1 -10.0810 0.8100 -1.1820 Cl 1 UNK -0.0820 16 H -0.4283 0.6732 0.1126 H 1 UNK 0.0778 17 H1 -0.8576 1.8114 1.3669 H 1 UNK 0.0778 18 H2 -1.3571 2.0995 -0.2825 H 1 UNK 0.0778 19 H3 -2.2366 -0.0890 1.4246 H 1 UNK 0.2032 20 H4 -3.6795 2.2424 0.4246 H 1 UNK 0.0830 21 H5 -3.1334 1.9913 2.0776 H 1 UNK 0.0830 22 H6 -4.5844 0.0991 2.3324 H 1 UNK 0.0516 23 H7 -5.5327 1.4470 1.7289 H 1 UNK 0.0516 24 H8 -3.8986 -1.6993 0.4083 H 1 UNK 0.0516 25 H9 -4.4894 -1.2792 -1.1901 H 1 UNK 0.0516 26 H10 -3.0703 0.6577 -1.2702 H 1 UNK 0.0830 27 H11 -2.0886 -0.7359 -0.8363 H 1 UNK 0.0830 28 H12 -6.1976 -2.2760 1.3080 H 1 UNK 0.0636 29 H13 -8.4956 -3.0210 1.2097 H 1 UNK 0.0619 30 H14 -10.1743 -1.6519 0.1154 H 1 UNK 0.0633 @BOND 1 15 14 1 2 8 9 1 3 7 6 1 4 7 2 1 5 14 9 ar 6 14 13 ar 7 9 10 ar 8 6 5 1 9 13 12 ar 10 10 5 1 11 10 11 ar 12 5 4 1 13 1 2 1 14 2 3 1 15 12 11 ar 16 3 4 1 17 1 16 1 18 1 17 1 19 1 18 1 20 2 19 1 21 3 20 1 22 3 21 1 23 4 22 1 24 4 23 1 25 6 24 1 26 6 25 1 27 7 26 1 28 7 27 1 29 11 28 1 30 12 29 1 31 13 30 1 @MOLECULE FDBF02799 27 28 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.2360 1.1420 -0.2230 C.3 1 UNK -0.0307 2 C1 2.3410 0.2040 -0.6900 C.3 1 UNK 0.0868 3 O 10.3930 0.9900 0.9900 O.2 1 UNK -0.2755 4 C2 9.3790 0.3600 0.6900 C.2 1 UNK 0.2175 5 N 8.1940 0.9700 0.3280 N.am 1 UNK -0.2851 6 C3 7.0510 0.2690 -0.0960 C.ar 1 UNK 0.0400 7 C4 7.1260 -1.1070 -0.3510 C.ar 1 UNK -0.0255 8 C5 8.4530 -1.8020 -0.2490 C.3 1 UNK -0.0177 9 C6 9.3260 -1.1510 0.8130 C.3 1 UNK 0.0283 10 C7 5.9860 -1.7850 -0.7940 C.ar 1 UNK -0.0534 11 C8 4.7830 -1.0980 -0.9670 C.ar 1 UNK -0.0196 12 C9 4.7180 0.2720 -0.7170 C.ar 1 UNK 0.1223 13 C10 5.8520 0.9610 -0.2880 C.ar 1 UNK 0.0016 14 O1 3.5450 0.9400 -0.8960 O.3 1 UNK -0.4922 15 H 0.3357 0.5843 -0.0702 H 1 UNK 0.0262 16 H1 1.0683 1.8935 -0.9660 H 1 UNK 0.0262 17 H2 1.5276 1.6073 0.6954 H 1 UNK 0.0262 18 H3 2.5069 -0.5474 0.0535 H 1 UNK 0.0694 19 H4 2.0474 -0.2573 -1.6097 H 1 UNK 0.0694 20 H5 8.1467 1.9525 0.3692 H 1 UNK 0.1548 21 H6 8.9512 -1.7466 -1.1943 H 1 UNK 0.0318 22 H7 8.2845 -2.8225 0.0252 H 1 UNK 0.0318 23 H8 10.3201 -1.5360 0.7206 H 1 UNK 0.0362 24 H9 8.8966 -1.3803 1.7659 H 1 UNK 0.0362 25 H10 6.0341 -2.7964 -0.9937 H 1 UNK 0.0622 26 H11 3.9406 -1.6051 -1.2804 H 1 UNK 0.0654 27 H12 5.8061 1.9770 -0.1131 H 1 UNK 0.0673 @BOND 1 11 10 ar 2 11 12 ar 3 14 12 1 4 14 2 1 5 10 7 ar 6 12 13 ar 7 2 1 1 8 7 8 1 9 7 6 ar 10 13 6 ar 11 8 9 1 12 6 5 1 13 5 4 am 14 4 9 1 15 4 3 2 16 1 15 1 17 1 16 1 18 1 17 1 19 2 18 1 20 2 19 1 21 5 20 1 22 8 21 1 23 8 22 1 24 9 23 1 25 9 24 1 26 10 25 1 27 11 26 1 28 13 27 1 @MOLECULE FDBF02800 30 31 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.2360 1.1420 -0.2230 C.3 1 UNK -0.0215 2 C1 2.3410 0.2040 -0.6900 C.3 1 UNK 0.0893 3 C2 -0.0710 0.3920 0.0320 C.3 1 UNK -0.0622 4 O 10.3930 0.9900 0.9900 O.2 1 UNK -0.2755 5 C3 9.3790 0.3600 0.6900 C.2 1 UNK 0.2175 6 N 8.1940 0.9700 0.3280 N.am 1 UNK -0.2851 7 C4 7.0510 0.2690 -0.0960 C.ar 1 UNK 0.0400 8 C5 7.1260 -1.1070 -0.3510 C.ar 1 UNK -0.0255 9 C6 8.4530 -1.8020 -0.2490 C.3 1 UNK -0.0177 10 C7 9.3260 -1.1510 0.8130 C.3 1 UNK 0.0283 11 C8 5.9860 -1.7850 -0.7940 C.ar 1 UNK -0.0534 12 C9 4.7830 -1.0980 -0.9670 C.ar 1 UNK -0.0196 13 C10 4.7180 0.2720 -0.7170 C.ar 1 UNK 0.1223 14 C11 5.8520 0.9610 -0.2880 C.ar 1 UNK 0.0016 15 O1 3.5450 0.9400 -0.8960 O.3 1 UNK -0.4919 16 H 1.0692 1.8835 -0.9761 H 1 UNK 0.0295 17 H1 1.5471 1.5927 0.6962 H 1 UNK 0.0295 18 H2 2.5069 -0.5474 0.0535 H 1 UNK 0.0696 19 H3 2.0474 -0.2573 -1.6097 H 1 UNK 0.0696 20 H4 -0.4014 -0.0677 -0.8760 H 1 UNK 0.0231 21 H5 -0.8156 1.0795 0.3752 H 1 UNK 0.0231 22 H6 0.0890 -0.3609 0.7753 H 1 UNK 0.0231 23 H7 8.1467 1.9525 0.3692 H 1 UNK 0.1548 24 H8 8.9512 -1.7466 -1.1943 H 1 UNK 0.0318 25 H9 8.2845 -2.8225 0.0252 H 1 UNK 0.0318 26 H10 10.3201 -1.5360 0.7206 H 1 UNK 0.0362 27 H11 8.8966 -1.3803 1.7659 H 1 UNK 0.0362 28 H12 6.0341 -2.7964 -0.9937 H 1 UNK 0.0622 29 H13 3.9406 -1.6051 -1.2804 H 1 UNK 0.0654 30 H14 5.8061 1.9770 -0.1131 H 1 UNK 0.0673 @BOND 1 12 11 ar 2 12 13 ar 3 15 13 1 4 15 2 1 5 11 8 ar 6 13 14 ar 7 2 1 1 8 8 9 1 9 8 7 ar 10 14 7 ar 11 9 10 1 12 1 3 1 13 7 6 1 14 6 5 am 15 5 10 1 16 5 4 2 17 1 16 1 18 1 17 1 19 2 18 1 20 2 19 1 21 3 20 1 22 3 21 1 23 3 22 1 24 6 23 1 25 9 24 1 26 9 25 1 27 10 26 1 28 10 27 1 29 11 28 1 30 12 29 1 31 14 30 1 @MOLECULE FDBF02801 26 27 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.2260 -1.9330 0.4220 C.2 1 UNK -0.0852 2 C1 1.9220 -1.6300 -0.6840 C.2 1 UNK -0.1023 3 O -2.5240 0.2880 1.5120 O.2 1 UNK -0.4933 4 C2 -1.9030 -0.8250 2.1780 C.3 1 UNK 0.1059 5 C3 -0.4040 -0.7220 1.9170 C.3 1 UNK 0.0115 6 C4 -0.2010 -1.5480 0.6370 C.3 1 UNK 0.0096 7 C5 -1.1250 -2.7430 0.8810 C.3 1 UNK 0.0652 8 C6 -2.3680 -2.1360 1.5410 C.3 1 UNK 0.0112 9 C7 -0.1780 0.7640 1.7680 C.3 1 UNK 0.0112 10 C8 -1.5180 1.2170 1.2910 C.2 1 UNK 0.0915 11 C9 -1.7580 2.3680 0.6560 C.2 1 UNK -0.0610 12 O1 -1.4600 -3.3790 -0.3400 O.3 1 UNK -0.3911 13 H 1.7042 -2.4628 1.1674 H 1 UNK 0.0570 14 H1 1.4726 -1.1011 -1.4478 H 1 UNK 0.0532 15 H2 2.9069 -1.9258 -0.7711 H 1 UNK 0.0532 16 H3 -2.1480 -0.8097 3.2195 H 1 UNK 0.0736 17 H4 0.2771 -1.0900 2.6556 H 1 UNK 0.0347 18 H5 -0.4336 -1.0167 -0.2622 H 1 UNK 0.0372 19 H6 -0.6674 -3.4942 1.4903 H 1 UNK 0.0600 20 H7 -2.7536 -2.7974 2.2885 H 1 UNK 0.0326 21 H8 -3.1513 -1.9728 0.8306 H 1 UNK 0.0326 22 H9 0.0787 1.2169 2.7028 H 1 UNK 0.0347 23 H10 0.6297 1.0212 1.1150 H 1 UNK 0.0347 24 H11 -2.7182 2.6035 0.3600 H 1 UNK 0.0567 25 H12 -0.9832 3.0214 0.4616 H 1 UNK 0.0567 26 H13 -1.8812 -2.7378 -0.9336 H 1 UNK 0.2098 @BOND 1 2 1 2 2 12 7 1 3 1 6 1 4 6 7 1 5 6 5 1 6 11 10 2 7 7 8 1 8 10 3 1 9 10 9 1 10 3 4 1 11 8 4 1 12 9 5 1 13 5 4 1 14 1 13 1 15 2 14 1 16 2 15 1 17 4 16 1 18 5 17 1 19 6 18 1 20 7 19 1 21 8 20 1 22 8 21 1 23 9 22 1 24 9 23 1 25 11 24 1 26 11 25 1 27 12 26 1 @MOLECULE FDBF02802 25 26 0 0 0 SMALL GASTEIGER @ATOM 1 O -2.5240 0.2880 1.5120 O.2 1 UNK -0.4930 2 C -1.9030 -0.8250 2.1780 C.3 1 UNK 0.1053 3 C1 -0.4040 -0.7220 1.9170 C.3 1 UNK 0.0053 4 C2 -0.2010 -1.5480 0.6370 C.3 1 UNK -0.0201 5 C3 -1.1250 -2.7430 0.8810 C.3 1 UNK 0.0590 6 C4 -2.3680 -2.1360 1.5410 C.3 1 UNK 0.0106 7 C5 -0.1780 0.7640 1.7680 C.3 1 UNK 0.0109 8 C6 -1.5180 1.2170 1.2910 C.2 1 UNK 0.0943 9 C7 -1.7580 2.3680 0.6560 C.2 1 UNK -0.0495 10 O1 -1.4600 -3.3790 -0.3400 O.3 1 UNK -0.3917 11 C8 -3.1160 2.8020 0.1860 C.3 1 UNK -0.0434 12 H -2.1480 -0.8097 3.2195 H 1 UNK 0.0736 13 H1 0.2771 -1.0900 2.6556 H 1 UNK 0.0341 14 H2 -0.4974 -0.9982 -0.2318 H 1 UNK 0.0294 15 H3 0.8178 -1.8199 0.4556 H 1 UNK 0.0294 16 H4 -0.6674 -3.4942 1.4903 H 1 UNK 0.0594 17 H5 -2.7536 -2.7974 2.2885 H 1 UNK 0.0326 18 H6 -3.1513 -1.9728 0.8306 H 1 UNK 0.0326 19 H7 0.0787 1.2169 2.7028 H 1 UNK 0.0347 20 H8 0.6297 1.0212 1.1150 H 1 UNK 0.0347 21 H9 -0.9601 2.9977 0.4776 H 1 UNK 0.0602 22 H10 -1.8812 -2.7378 -0.9336 H 1 UNK 0.2098 23 H11 -3.8372 2.0533 0.4394 H 1 UNK 0.0273 24 H12 -3.0998 2.9369 -0.8753 H 1 UNK 0.0273 25 H13 -3.3789 3.7251 0.6589 H 1 UNK 0.0273 @BOND 1 10 5 1 2 11 9 1 3 4 5 1 4 4 3 1 5 9 8 2 6 5 6 1 7 8 1 1 8 8 7 1 9 1 2 1 10 6 2 1 11 7 3 1 12 3 2 1 13 2 12 1 14 3 13 1 15 4 14 1 16 4 15 1 17 5 16 1 18 6 17 1 19 6 18 1 20 7 19 1 21 7 20 1 22 9 21 1 23 10 22 1 24 11 23 1 25 11 24 1 26 11 25 1 @MOLECULE FDBF02803 29 30 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.2260 -1.9330 0.4220 C.2 1 UNK -0.0852 2 C1 1.9220 -1.6300 -0.6840 C.2 1 UNK -0.1023 3 O -2.5240 0.2880 1.5120 O.2 1 UNK -0.4930 4 C2 -1.9030 -0.8250 2.1780 C.3 1 UNK 0.1059 5 C3 -0.4040 -0.7220 1.9170 C.3 1 UNK 0.0115 6 C4 -0.2010 -1.5480 0.6370 C.3 1 UNK 0.0096 7 C5 -1.1250 -2.7430 0.8810 C.3 1 UNK 0.0652 8 C6 -2.3680 -2.1360 1.5410 C.3 1 UNK 0.0112 9 C7 -0.1780 0.7640 1.7680 C.3 1 UNK 0.0114 10 C8 -1.5180 1.2170 1.2910 C.2 1 UNK 0.0943 11 C9 -1.7580 2.3680 0.6560 C.2 1 UNK -0.0495 12 O1 -1.4600 -3.3790 -0.3400 O.3 1 UNK -0.3911 13 C10 -3.1160 2.8020 0.1860 C.3 1 UNK -0.0434 14 H 1.7042 -2.4628 1.1674 H 1 UNK 0.0570 15 H1 1.4726 -1.1011 -1.4478 H 1 UNK 0.0532 16 H2 2.9069 -1.9258 -0.7711 H 1 UNK 0.0532 17 H3 -2.1480 -0.8097 3.2195 H 1 UNK 0.0736 18 H4 0.2771 -1.0900 2.6556 H 1 UNK 0.0347 19 H5 -0.4336 -1.0167 -0.2622 H 1 UNK 0.0372 20 H6 -0.6674 -3.4942 1.4903 H 1 UNK 0.0600 21 H7 -2.7536 -2.7974 2.2885 H 1 UNK 0.0326 22 H8 -3.1513 -1.9728 0.8306 H 1 UNK 0.0326 23 H9 0.0787 1.2169 2.7028 H 1 UNK 0.0347 24 H10 0.6297 1.0212 1.1150 H 1 UNK 0.0347 25 H11 -0.9601 2.9977 0.4776 H 1 UNK 0.0602 26 H12 -1.8812 -2.7378 -0.9336 H 1 UNK 0.2098 27 H13 -3.8372 2.0533 0.4394 H 1 UNK 0.0273 28 H14 -3.0998 2.9369 -0.8753 H 1 UNK 0.0273 29 H15 -3.3789 3.7251 0.6589 H 1 UNK 0.0273 @BOND 1 2 1 2 2 12 7 1 3 13 11 1 4 1 6 1 5 6 7 1 6 6 5 1 7 11 10 2 8 7 8 1 9 10 3 1 10 10 9 1 11 3 4 1 12 8 4 1 13 9 5 1 14 5 4 1 15 1 14 1 16 2 15 1 17 2 16 1 18 4 17 1 19 5 18 1 20 6 19 1 21 7 20 1 22 8 21 1 23 8 22 1 24 9 23 1 25 9 24 1 26 11 25 1 27 12 26 1 28 13 27 1 29 13 28 1 30 13 29 1 @MOLECULE FDBF02804 28 29 0 0 0 SMALL GASTEIGER @ATOM 1 O -2.5240 0.2880 1.5120 O.2 1 UNK -0.4930 2 C -1.9030 -0.8250 2.1780 C.3 1 UNK 0.1053 3 C1 -0.4040 -0.7220 1.9170 C.3 1 UNK 0.0053 4 C2 -0.2010 -1.5480 0.6370 C.3 1 UNK -0.0201 5 C3 -1.1250 -2.7430 0.8810 C.3 1 UNK 0.0590 6 C4 -2.3680 -2.1360 1.5410 C.3 1 UNK 0.0106 7 C5 -0.1780 0.7640 1.7680 C.3 1 UNK 0.0109 8 C6 -1.5180 1.2170 1.2910 C.2 1 UNK 0.0946 9 C7 -1.7580 2.3680 0.6560 C.2 1 UNK -0.0467 10 O1 -1.4600 -3.3790 -0.3400 O.3 1 UNK -0.3917 11 C8 -3.1160 2.8020 0.1860 C.3 1 UNK -0.0342 12 C9 -3.1520 2.9560 -1.3380 C.3 1 UNK -0.0617 13 H -2.1480 -0.8097 3.2195 H 1 UNK 0.0736 14 H1 0.2771 -1.0900 2.6556 H 1 UNK 0.0341 15 H2 -0.4974 -0.9982 -0.2318 H 1 UNK 0.0294 16 H3 0.8178 -1.8199 0.4556 H 1 UNK 0.0294 17 H4 -0.6674 -3.4942 1.4903 H 1 UNK 0.0594 18 H5 -2.7536 -2.7974 2.2885 H 1 UNK 0.0326 19 H6 -3.1513 -1.9728 0.8306 H 1 UNK 0.0326 20 H7 0.0787 1.2169 2.7028 H 1 UNK 0.0347 21 H8 0.6297 1.0212 1.1150 H 1 UNK 0.0347 22 H9 -0.9601 2.9977 0.4776 H 1 UNK 0.0605 23 H10 -1.8812 -2.7378 -0.9336 H 1 UNK 0.2098 24 H11 -3.8378 2.0688 0.4798 H 1 UNK 0.0306 25 H12 -3.3402 3.7504 0.6277 H 1 UNK 0.0306 26 H13 -2.9296 2.0153 -1.7969 H 1 UNK 0.0233 27 H14 -2.4255 3.6810 -1.6405 H 1 UNK 0.0233 28 H15 -4.1260 3.2792 -1.6409 H 1 UNK 0.0233 @BOND 1 12 11 1 2 10 5 1 3 11 9 1 4 4 5 1 5 4 3 1 6 9 8 2 7 5 6 1 8 8 1 1 9 8 7 1 10 1 2 1 11 6 2 1 12 7 3 1 13 3 2 1 14 2 13 1 15 3 14 1 16 4 15 1 17 4 16 1 18 5 17 1 19 6 18 1 20 6 19 1 21 7 20 1 22 7 21 1 23 9 22 1 24 10 23 1 25 11 24 1 26 11 25 1 27 12 26 1 28 12 27 1 29 12 28 1 @MOLECULE FDBF02805 30 31 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.2260 -1.9330 0.4220 C.2 1 UNK -0.0799 2 C1 1.9220 -1.6300 -0.6840 C.2 1 UNK -0.0625 3 O -2.5240 0.2880 1.5120 O.2 1 UNK -0.4933 4 C2 -1.9030 -0.8250 2.1780 C.3 1 UNK 0.1059 5 C3 -0.4040 -0.7220 1.9170 C.3 1 UNK 0.0115 6 C4 -0.2010 -1.5480 0.6370 C.3 1 UNK 0.0099 7 C5 -1.1250 -2.7430 0.8810 C.3 1 UNK 0.0652 8 C6 -2.3680 -2.1360 1.5410 C.3 1 UNK 0.0112 9 C7 -0.1780 0.7640 1.7680 C.3 1 UNK 0.0112 10 C8 -1.5180 1.2170 1.2910 C.2 1 UNK 0.0915 11 C9 -1.7580 2.3680 0.6560 C.2 1 UNK -0.0610 12 O1 -1.4600 -3.3790 -0.3400 O.3 1 UNK -0.3911 13 C10 3.3570 -2.0210 -0.8980 C.3 1 UNK 0.0624 14 O2 3.4240 -2.8890 -2.0310 O.3 1 UNK -0.3910 15 H 1.7042 -2.4628 1.1674 H 1 UNK 0.0573 16 H1 1.4454 -1.0988 -1.4294 H 1 UNK 0.0592 17 H2 -2.1480 -0.8097 3.2195 H 1 UNK 0.0736 18 H3 0.2771 -1.0900 2.6556 H 1 UNK 0.0347 19 H4 -0.4336 -1.0167 -0.2622 H 1 UNK 0.0372 20 H5 -0.6674 -3.4942 1.4903 H 1 UNK 0.0600 21 H6 -2.7536 -2.7974 2.2885 H 1 UNK 0.0326 22 H7 -3.1513 -1.9728 0.8306 H 1 UNK 0.0326 23 H8 0.0787 1.2169 2.7028 H 1 UNK 0.0347 24 H9 0.6297 1.0212 1.1150 H 1 UNK 0.0347 25 H10 -2.7182 2.6035 0.3600 H 1 UNK 0.0567 26 H11 -0.9832 3.0214 0.4616 H 1 UNK 0.0567 27 H12 -1.8812 -2.7378 -0.9336 H 1 UNK 0.2098 28 H13 3.9469 -1.1465 -1.0774 H 1 UNK 0.0601 29 H14 3.7355 -2.5195 -0.0302 H 1 UNK 0.0601 30 H15 3.0791 -2.4285 -2.8119 H 1 UNK 0.2098 @BOND 1 14 13 1 2 13 2 1 3 2 1 2 4 12 7 1 5 1 6 1 6 6 7 1 7 6 5 1 8 11 10 2 9 7 8 1 10 10 3 1 11 10 9 1 12 3 4 1 13 8 4 1 14 9 5 1 15 5 4 1 16 1 15 1 17 2 16 1 18 4 17 1 19 5 18 1 20 6 19 1 21 7 20 1 22 8 21 1 23 8 22 1 24 9 23 1 25 9 24 1 26 11 25 1 27 11 26 1 28 12 27 1 29 13 28 1 30 13 29 1 31 14 30 1 @MOLECULE FDBF02806 33 34 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.2260 -1.9330 0.4220 C.2 1 UNK -0.0799 2 C1 1.9220 -1.6300 -0.6840 C.2 1 UNK -0.0625 3 O -2.5240 0.2880 1.5120 O.2 1 UNK -0.4930 4 C2 -1.9030 -0.8250 2.1780 C.3 1 UNK 0.1059 5 C3 -0.4040 -0.7220 1.9170 C.3 1 UNK 0.0115 6 C4 -0.2010 -1.5480 0.6370 C.3 1 UNK 0.0099 7 C5 -1.1250 -2.7430 0.8810 C.3 1 UNK 0.0652 8 C6 -2.3680 -2.1360 1.5410 C.3 1 UNK 0.0112 9 C7 -0.1780 0.7640 1.7680 C.3 1 UNK 0.0114 10 C8 -1.5180 1.2170 1.2910 C.2 1 UNK 0.0943 11 C9 -1.7580 2.3680 0.6560 C.2 1 UNK -0.0495 12 O1 -1.4600 -3.3790 -0.3400 O.3 1 UNK -0.3911 13 C10 -3.1160 2.8020 0.1860 C.3 1 UNK -0.0434 14 C11 3.3570 -2.0210 -0.8980 C.3 1 UNK 0.0624 15 O2 3.4240 -2.8890 -2.0310 O.3 1 UNK -0.3910 16 H 1.7042 -2.4628 1.1674 H 1 UNK 0.0573 17 H1 1.4454 -1.0988 -1.4294 H 1 UNK 0.0592 18 H2 -2.1480 -0.8097 3.2195 H 1 UNK 0.0736 19 H3 0.2771 -1.0900 2.6556 H 1 UNK 0.0347 20 H4 -0.4336 -1.0167 -0.2622 H 1 UNK 0.0372 21 H5 -0.6674 -3.4942 1.4903 H 1 UNK 0.0600 22 H6 -2.7536 -2.7974 2.2885 H 1 UNK 0.0326 23 H7 -3.1513 -1.9728 0.8306 H 1 UNK 0.0326 24 H8 0.0787 1.2169 2.7028 H 1 UNK 0.0347 25 H9 0.6297 1.0212 1.1150 H 1 UNK 0.0347 26 H10 -0.9601 2.9977 0.4776 H 1 UNK 0.0602 27 H11 -1.8812 -2.7378 -0.9336 H 1 UNK 0.2098 28 H12 -3.8372 2.0533 0.4394 H 1 UNK 0.0273 29 H13 -3.0998 2.9369 -0.8753 H 1 UNK 0.0273 30 H14 -3.3789 3.7251 0.6589 H 1 UNK 0.0273 31 H15 3.9469 -1.1465 -1.0774 H 1 UNK 0.0601 32 H16 3.7355 -2.5195 -0.0302 H 1 UNK 0.0601 33 H17 3.0791 -2.4285 -2.8119 H 1 UNK 0.2098 @BOND 1 15 14 1 2 14 2 1 3 2 1 2 4 12 7 1 5 13 11 1 6 1 6 1 7 6 7 1 8 6 5 1 9 11 10 2 10 7 8 1 11 10 3 1 12 10 9 1 13 3 4 1 14 8 4 1 15 9 5 1 16 5 4 1 17 1 16 1 18 2 17 1 19 4 18 1 20 5 19 1 21 6 20 1 22 7 21 1 23 8 22 1 24 8 23 1 25 9 24 1 26 9 25 1 27 11 26 1 28 12 27 1 29 13 28 1 30 13 29 1 31 13 30 1 32 14 31 1 33 14 32 1 34 15 33 1 @MOLECULE FDBF02807 32 33 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.2260 -1.9330 0.4220 C.2 1 UNK -0.0852 2 C1 1.9220 -1.6300 -0.6840 C.2 1 UNK -0.1023 3 O -2.5240 0.2880 1.5120 O.2 1 UNK -0.4930 4 C2 -1.9030 -0.8250 2.1780 C.3 1 UNK 0.1059 5 C3 -0.4040 -0.7220 1.9170 C.3 1 UNK 0.0115 6 C4 -0.2010 -1.5480 0.6370 C.3 1 UNK 0.0096 7 C5 -1.1250 -2.7430 0.8810 C.3 1 UNK 0.0652 8 C6 -2.3680 -2.1360 1.5410 C.3 1 UNK 0.0112 9 C7 -0.1780 0.7640 1.7680 C.3 1 UNK 0.0114 10 C8 -1.5180 1.2170 1.2910 C.2 1 UNK 0.0946 11 C9 -1.7580 2.3680 0.6560 C.2 1 UNK -0.0467 12 O1 -1.4600 -3.3790 -0.3400 O.3 1 UNK -0.3911 13 C10 -3.1160 2.8020 0.1860 C.3 1 UNK -0.0342 14 C11 -3.1520 2.9560 -1.3380 C.3 1 UNK -0.0617 15 H 1.7042 -2.4628 1.1674 H 1 UNK 0.0570 16 H1 1.4726 -1.1011 -1.4478 H 1 UNK 0.0532 17 H2 2.9069 -1.9258 -0.7711 H 1 UNK 0.0532 18 H3 -2.1480 -0.8097 3.2195 H 1 UNK 0.0736 19 H4 0.2771 -1.0900 2.6556 H 1 UNK 0.0347 20 H5 -0.4336 -1.0167 -0.2622 H 1 UNK 0.0372 21 H6 -0.6674 -3.4942 1.4903 H 1 UNK 0.0600 22 H7 -2.7536 -2.7974 2.2885 H 1 UNK 0.0326 23 H8 -3.1513 -1.9728 0.8306 H 1 UNK 0.0326 24 H9 0.0787 1.2169 2.7028 H 1 UNK 0.0347 25 H10 0.6297 1.0212 1.1150 H 1 UNK 0.0347 26 H11 -0.9601 2.9977 0.4776 H 1 UNK 0.0605 27 H12 -1.8812 -2.7378 -0.9336 H 1 UNK 0.2098 28 H13 -3.8378 2.0688 0.4798 H 1 UNK 0.0306 29 H14 -3.3402 3.7504 0.6277 H 1 UNK 0.0306 30 H15 -2.9296 2.0153 -1.7969 H 1 UNK 0.0233 31 H16 -2.4255 3.6810 -1.6405 H 1 UNK 0.0233 32 H17 -4.1260 3.2792 -1.6409 H 1 UNK 0.0233 @BOND 1 14 13 1 2 2 1 2 3 12 7 1 4 13 11 1 5 1 6 1 6 6 7 1 7 6 5 1 8 11 10 2 9 7 8 1 10 10 3 1 11 10 9 1 12 3 4 1 13 8 4 1 14 9 5 1 15 5 4 1 16 1 15 1 17 2 16 1 18 2 17 1 19 4 18 1 20 5 19 1 21 6 20 1 22 7 21 1 23 8 22 1 24 8 23 1 25 9 24 1 26 9 25 1 27 11 26 1 28 12 27 1 29 13 28 1 30 13 29 1 31 14 30 1 32 14 31 1 33 14 32 1 @MOLECULE FDBF02808 33 34 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.2260 -1.9330 0.4220 C.2 1 UNK -0.0796 2 C1 1.9220 -1.6300 -0.6840 C.2 1 UNK -0.0597 3 O -2.5240 0.2880 1.5120 O.2 1 UNK -0.4933 4 C2 -1.9030 -0.8250 2.1780 C.3 1 UNK 0.1059 5 C3 -0.4040 -0.7220 1.9170 C.3 1 UNK 0.0115 6 C4 -0.2010 -1.5480 0.6370 C.3 1 UNK 0.0099 7 C5 -1.1250 -2.7430 0.8810 C.3 1 UNK 0.0652 8 C6 -2.3680 -2.1360 1.5410 C.3 1 UNK 0.0112 9 C7 -0.1780 0.7640 1.7680 C.3 1 UNK 0.0112 10 C8 -1.5180 1.2170 1.2910 C.2 1 UNK 0.0915 11 C9 -1.7580 2.3680 0.6560 C.2 1 UNK -0.0610 12 O1 -1.4600 -3.3790 -0.3400 O.3 1 UNK -0.3911 13 C10 3.3570 -2.0210 -0.8980 C.3 1 UNK 0.0706 14 O2 3.4240 -2.8890 -2.0310 O.3 1 UNK -0.3880 15 C11 4.2670 -0.8190 -1.1850 C.3 1 UNK -0.0353 16 H 1.7042 -2.4628 1.1674 H 1 UNK 0.0573 17 H1 1.4454 -1.0988 -1.4294 H 1 UNK 0.0594 18 H2 -2.1480 -0.8097 3.2195 H 1 UNK 0.0736 19 H3 0.2771 -1.0900 2.6556 H 1 UNK 0.0347 20 H4 -0.4336 -1.0167 -0.2622 H 1 UNK 0.0372 21 H5 -0.6674 -3.4942 1.4903 H 1 UNK 0.0600 22 H6 -2.7536 -2.7974 2.2885 H 1 UNK 0.0326 23 H7 -3.1513 -1.9728 0.8306 H 1 UNK 0.0326 24 H8 0.0787 1.2169 2.7028 H 1 UNK 0.0347 25 H9 0.6297 1.0212 1.1150 H 1 UNK 0.0347 26 H10 -2.7182 2.6035 0.3600 H 1 UNK 0.0567 27 H11 -0.9832 3.0214 0.4616 H 1 UNK 0.0567 28 H12 -1.8812 -2.7378 -0.9336 H 1 UNK 0.2098 29 H13 3.6958 -2.4896 0.0023 H 1 UNK 0.0635 30 H14 3.1073 -2.4185 -2.8179 H 1 UNK 0.2102 31 H15 3.9454 -0.3346 -2.0832 H 1 UNK 0.0258 32 H16 5.2758 -1.1555 -1.3029 H 1 UNK 0.0258 33 H17 4.2143 -0.1289 -0.3690 H 1 UNK 0.0258 @BOND 1 14 13 1 2 15 13 1 3 13 2 1 4 2 1 2 5 12 7 1 6 1 6 1 7 6 7 1 8 6 5 1 9 11 10 2 10 7 8 1 11 10 3 1 12 10 9 1 13 3 4 1 14 8 4 1 15 9 5 1 16 5 4 1 17 1 16 1 18 2 17 1 19 4 18 1 20 5 19 1 21 6 20 1 22 7 21 1 23 8 22 1 24 8 23 1 25 9 24 1 26 9 25 1 27 11 26 1 28 11 27 1 29 12 28 1 30 13 29 1 31 14 30 1 32 15 31 1 33 15 32 1 34 15 33 1 @MOLECULE FDBF02809 36 37 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.2260 -1.9330 0.4220 C.2 1 UNK -0.0796 2 C1 1.9220 -1.6300 -0.6840 C.2 1 UNK -0.0597 3 O -2.5240 0.2880 1.5120 O.2 1 UNK -0.4930 4 C2 -1.9030 -0.8250 2.1780 C.3 1 UNK 0.1059 5 C3 -0.4040 -0.7220 1.9170 C.3 1 UNK 0.0115 6 C4 -0.2010 -1.5480 0.6370 C.3 1 UNK 0.0099 7 C5 -1.1250 -2.7430 0.8810 C.3 1 UNK 0.0652 8 C6 -2.3680 -2.1360 1.5410 C.3 1 UNK 0.0112 9 C7 -0.1780 0.7640 1.7680 C.3 1 UNK 0.0114 10 C8 -1.5180 1.2170 1.2910 C.2 1 UNK 0.0943 11 C9 -1.7580 2.3680 0.6560 C.2 1 UNK -0.0495 12 O1 -1.4600 -3.3790 -0.3400 O.3 1 UNK -0.3911 13 C10 -3.1160 2.8020 0.1860 C.3 1 UNK -0.0434 14 C11 3.3570 -2.0210 -0.8980 C.3 1 UNK 0.0706 15 O2 3.4240 -2.8890 -2.0310 O.3 1 UNK -0.3880 16 C12 4.2670 -0.8190 -1.1850 C.3 1 UNK -0.0353 17 H 1.7042 -2.4628 1.1674 H 1 UNK 0.0573 18 H1 1.4454 -1.0988 -1.4294 H 1 UNK 0.0594 19 H2 -2.1480 -0.8097 3.2195 H 1 UNK 0.0736 20 H3 0.2771 -1.0900 2.6556 H 1 UNK 0.0347 21 H4 -0.4336 -1.0167 -0.2622 H 1 UNK 0.0372 22 H5 -0.6674 -3.4942 1.4903 H 1 UNK 0.0600 23 H6 -2.7536 -2.7974 2.2885 H 1 UNK 0.0326 24 H7 -3.1513 -1.9728 0.8306 H 1 UNK 0.0326 25 H8 0.0787 1.2169 2.7028 H 1 UNK 0.0347 26 H9 0.6297 1.0212 1.1150 H 1 UNK 0.0347 27 H10 -0.9601 2.9977 0.4776 H 1 UNK 0.0602 28 H11 -1.8812 -2.7378 -0.9336 H 1 UNK 0.2098 29 H12 -3.8372 2.0533 0.4394 H 1 UNK 0.0273 30 H13 -3.0998 2.9369 -0.8753 H 1 UNK 0.0273 31 H14 -3.3789 3.7251 0.6589 H 1 UNK 0.0273 32 H15 3.6958 -2.4896 0.0023 H 1 UNK 0.0635 33 H16 3.1073 -2.4185 -2.8179 H 1 UNK 0.2102 34 H17 3.9454 -0.3346 -2.0832 H 1 UNK 0.0258 35 H18 5.2758 -1.1555 -1.3029 H 1 UNK 0.0258 36 H19 4.2143 -0.1289 -0.3690 H 1 UNK 0.0258 @BOND 1 15 14 1 2 16 14 1 3 14 2 1 4 2 1 2 5 12 7 1 6 13 11 1 7 1 6 1 8 6 7 1 9 6 5 1 10 11 10 2 11 7 8 1 12 10 3 1 13 10 9 1 14 3 4 1 15 8 4 1 16 9 5 1 17 5 4 1 18 1 17 1 19 2 18 1 20 4 19 1 21 5 20 1 22 6 21 1 23 7 22 1 24 8 23 1 25 8 24 1 26 9 25 1 27 9 26 1 28 11 27 1 29 12 28 1 30 13 29 1 31 13 30 1 32 13 31 1 33 14 32 1 34 15 33 1 35 16 34 1 36 16 35 1 37 16 36 1 @MOLECULE FDBF02810 36 37 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.2260 -1.9330 0.4220 C.2 1 UNK -0.0799 2 C1 1.9220 -1.6300 -0.6840 C.2 1 UNK -0.0625 3 O -2.5240 0.2880 1.5120 O.2 1 UNK -0.4930 4 C2 -1.9030 -0.8250 2.1780 C.3 1 UNK 0.1059 5 C3 -0.4040 -0.7220 1.9170 C.3 1 UNK 0.0115 6 C4 -0.2010 -1.5480 0.6370 C.3 1 UNK 0.0099 7 C5 -1.1250 -2.7430 0.8810 C.3 1 UNK 0.0652 8 C6 -2.3680 -2.1360 1.5410 C.3 1 UNK 0.0112 9 C7 -0.1780 0.7640 1.7680 C.3 1 UNK 0.0114 10 C8 -1.5180 1.2170 1.2910 C.2 1 UNK 0.0946 11 C9 -1.7580 2.3680 0.6560 C.2 1 UNK -0.0467 12 O1 -1.4600 -3.3790 -0.3400 O.3 1 UNK -0.3911 13 C10 -3.1160 2.8020 0.1860 C.3 1 UNK -0.0342 14 C11 3.3570 -2.0210 -0.8980 C.3 1 UNK 0.0624 15 O2 3.4240 -2.8890 -2.0310 O.3 1 UNK -0.3910 16 C12 -3.1520 2.9560 -1.3380 C.3 1 UNK -0.0617 17 H 1.7042 -2.4628 1.1674 H 1 UNK 0.0573 18 H1 1.4454 -1.0988 -1.4294 H 1 UNK 0.0592 19 H2 -2.1480 -0.8097 3.2195 H 1 UNK 0.0736 20 H3 0.2771 -1.0900 2.6556 H 1 UNK 0.0347 21 H4 -0.4336 -1.0167 -0.2622 H 1 UNK 0.0372 22 H5 -0.6674 -3.4942 1.4903 H 1 UNK 0.0600 23 H6 -2.7536 -2.7974 2.2885 H 1 UNK 0.0326 24 H7 -3.1513 -1.9728 0.8306 H 1 UNK 0.0326 25 H8 0.0787 1.2169 2.7028 H 1 UNK 0.0347 26 H9 0.6297 1.0212 1.1150 H 1 UNK 0.0347 27 H10 -0.9601 2.9977 0.4776 H 1 UNK 0.0605 28 H11 -1.8812 -2.7378 -0.9336 H 1 UNK 0.2098 29 H12 -3.8378 2.0688 0.4798 H 1 UNK 0.0306 30 H13 -3.3402 3.7504 0.6277 H 1 UNK 0.0306 31 H14 3.9469 -1.1465 -1.0774 H 1 UNK 0.0601 32 H15 3.7355 -2.5195 -0.0302 H 1 UNK 0.0601 33 H16 3.0791 -2.4285 -2.8119 H 1 UNK 0.2098 34 H17 -2.9296 2.0153 -1.7969 H 1 UNK 0.0233 35 H18 -2.4255 3.6810 -1.6405 H 1 UNK 0.0233 36 H19 -4.1260 3.2792 -1.6409 H 1 UNK 0.0233 @BOND 1 15 14 1 2 16 13 1 3 14 2 1 4 2 1 2 5 12 7 1 6 13 11 1 7 1 6 1 8 6 7 1 9 6 5 1 10 11 10 2 11 7 8 1 12 10 3 1 13 10 9 1 14 3 4 1 15 8 4 1 16 9 5 1 17 5 4 1 18 1 17 1 19 2 18 1 20 4 19 1 21 5 20 1 22 6 21 1 23 7 22 1 24 8 23 1 25 8 24 1 26 9 25 1 27 9 26 1 28 11 27 1 29 12 28 1 30 13 29 1 31 13 30 1 32 14 31 1 33 14 32 1 34 15 33 1 35 16 34 1 36 16 35 1 37 16 36 1 @MOLECULE FDBF02811 36 37 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.2260 -1.9330 0.4220 C.2 1 UNK -0.0796 2 C1 1.9220 -1.6300 -0.6840 C.2 1 UNK -0.0595 3 O -2.5240 0.2880 1.5120 O.2 1 UNK -0.4933 4 C2 -1.9030 -0.8250 2.1780 C.3 1 UNK 0.1059 5 C3 -0.4040 -0.7220 1.9170 C.3 1 UNK 0.0115 6 C4 -0.2010 -1.5480 0.6370 C.3 1 UNK 0.0099 7 C5 -1.1250 -2.7430 0.8810 C.3 1 UNK 0.0652 8 C6 -2.3680 -2.1360 1.5410 C.3 1 UNK 0.0112 9 C7 -0.1780 0.7640 1.7680 C.3 1 UNK 0.0112 10 C8 -1.5180 1.2170 1.2910 C.2 1 UNK 0.0915 11 C9 -1.7580 2.3680 0.6560 C.2 1 UNK -0.0610 12 O1 -1.4600 -3.3790 -0.3400 O.3 1 UNK -0.3911 13 C10 3.3570 -2.0210 -0.8980 C.3 1 UNK 0.0731 14 O2 3.4240 -2.8890 -2.0310 O.3 1 UNK -0.3878 15 C11 4.2670 -0.8190 -1.1850 C.3 1 UNK -0.0261 16 C12 4.2210 0.2490 -0.0880 C.3 1 UNK -0.0626 17 H 1.7042 -2.4628 1.1674 H 1 UNK 0.0573 18 H1 1.4454 -1.0988 -1.4294 H 1 UNK 0.0594 19 H2 -2.1480 -0.8097 3.2195 H 1 UNK 0.0736 20 H3 0.2771 -1.0900 2.6556 H 1 UNK 0.0347 21 H4 -0.4336 -1.0167 -0.2622 H 1 UNK 0.0372 22 H5 -0.6674 -3.4942 1.4903 H 1 UNK 0.0600 23 H6 -2.7536 -2.7974 2.2885 H 1 UNK 0.0326 24 H7 -3.1513 -1.9728 0.8306 H 1 UNK 0.0326 25 H8 0.0787 1.2169 2.7028 H 1 UNK 0.0347 26 H9 0.6297 1.0212 1.1150 H 1 UNK 0.0347 27 H10 -2.7182 2.6035 0.3600 H 1 UNK 0.0567 28 H11 -0.9832 3.0214 0.4616 H 1 UNK 0.0567 29 H12 -1.8812 -2.7378 -0.9336 H 1 UNK 0.2098 30 H13 3.6958 -2.4896 0.0023 H 1 UNK 0.0637 31 H14 3.1073 -2.4185 -2.8179 H 1 UNK 0.2102 32 H15 3.9594 -0.3724 -2.1074 H 1 UNK 0.0291 33 H16 5.2715 -1.1847 -1.2304 H 1 UNK 0.0291 34 H17 3.2279 0.6401 -0.0124 H 1 UNK 0.0231 35 H18 4.8984 1.0405 -0.3322 H 1 UNK 0.0231 36 H19 4.5046 -0.1875 0.8469 H 1 UNK 0.0231 @BOND 1 14 13 1 2 15 13 1 3 15 16 1 4 13 2 1 5 2 1 2 6 12 7 1 7 1 6 1 8 6 7 1 9 6 5 1 10 11 10 2 11 7 8 1 12 10 3 1 13 10 9 1 14 3 4 1 15 8 4 1 16 9 5 1 17 5 4 1 18 1 17 1 19 2 18 1 20 4 19 1 21 5 20 1 22 6 21 1 23 7 22 1 24 8 23 1 25 8 24 1 26 9 25 1 27 9 26 1 28 11 27 1 29 11 28 1 30 12 29 1 31 13 30 1 32 14 31 1 33 15 32 1 34 15 33 1 35 16 34 1 36 16 35 1 37 16 36 1 @MOLECULE FDBF02812 39 40 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.2260 -1.9330 0.4220 C.2 1 UNK -0.0796 2 C1 1.9220 -1.6300 -0.6840 C.2 1 UNK -0.0597 3 O -2.5240 0.2880 1.5120 O.2 1 UNK -0.4930 4 C2 -1.9030 -0.8250 2.1780 C.3 1 UNK 0.1059 5 C3 -0.4040 -0.7220 1.9170 C.3 1 UNK 0.0115 6 C4 -0.2010 -1.5480 0.6370 C.3 1 UNK 0.0099 7 C5 -1.1250 -2.7430 0.8810 C.3 1 UNK 0.0652 8 C6 -2.3680 -2.1360 1.5410 C.3 1 UNK 0.0112 9 C7 -0.1780 0.7640 1.7680 C.3 1 UNK 0.0114 10 C8 -1.5180 1.2170 1.2910 C.2 1 UNK 0.0946 11 C9 -1.7580 2.3680 0.6560 C.2 1 UNK -0.0467 12 O1 -1.4600 -3.3790 -0.3400 O.3 1 UNK -0.3911 13 C10 -3.1160 2.8020 0.1860 C.3 1 UNK -0.0342 14 C11 3.3570 -2.0210 -0.8980 C.3 1 UNK 0.0706 15 O2 3.4240 -2.8890 -2.0310 O.3 1 UNK -0.3880 16 C12 -3.1520 2.9560 -1.3380 C.3 1 UNK -0.0617 17 C13 4.2670 -0.8190 -1.1850 C.3 1 UNK -0.0353 18 H 1.7042 -2.4628 1.1674 H 1 UNK 0.0573 19 H1 1.4454 -1.0988 -1.4294 H 1 UNK 0.0594 20 H2 -2.1480 -0.8097 3.2195 H 1 UNK 0.0736 21 H3 0.2771 -1.0900 2.6556 H 1 UNK 0.0347 22 H4 -0.4336 -1.0167 -0.2622 H 1 UNK 0.0372 23 H5 -0.6674 -3.4942 1.4903 H 1 UNK 0.0600 24 H6 -2.7536 -2.7974 2.2885 H 1 UNK 0.0326 25 H7 -3.1513 -1.9728 0.8306 H 1 UNK 0.0326 26 H8 0.0787 1.2169 2.7028 H 1 UNK 0.0347 27 H9 0.6297 1.0212 1.1150 H 1 UNK 0.0347 28 H10 -0.9601 2.9977 0.4776 H 1 UNK 0.0605 29 H11 -1.8812 -2.7378 -0.9336 H 1 UNK 0.2098 30 H12 -3.8378 2.0688 0.4798 H 1 UNK 0.0306 31 H13 -3.3402 3.7504 0.6277 H 1 UNK 0.0306 32 H14 3.6958 -2.4896 0.0023 H 1 UNK 0.0635 33 H15 3.1073 -2.4185 -2.8179 H 1 UNK 0.2102 34 H16 -2.9296 2.0153 -1.7969 H 1 UNK 0.0233 35 H17 -2.4255 3.6810 -1.6405 H 1 UNK 0.0233 36 H18 -4.1260 3.2792 -1.6409 H 1 UNK 0.0233 37 H19 3.9454 -0.3346 -2.0832 H 1 UNK 0.0258 38 H20 5.2758 -1.1555 -1.3029 H 1 UNK 0.0258 39 H21 4.2143 -0.1289 -0.3690 H 1 UNK 0.0258 @BOND 1 15 14 1 2 16 13 1 3 17 14 1 4 14 2 1 5 2 1 2 6 12 7 1 7 13 11 1 8 1 6 1 9 6 7 1 10 6 5 1 11 11 10 2 12 7 8 1 13 10 3 1 14 10 9 1 15 3 4 1 16 8 4 1 17 9 5 1 18 5 4 1 19 1 18 1 20 2 19 1 21 4 20 1 22 5 21 1 23 6 22 1 24 7 23 1 25 8 24 1 26 8 25 1 27 9 26 1 28 9 27 1 29 11 28 1 30 12 29 1 31 13 30 1 32 13 31 1 33 14 32 1 34 15 33 1 35 16 34 1 36 16 35 1 37 16 36 1 38 17 37 1 39 17 38 1 40 17 39 1 @MOLECULE FDBF02813 39 40 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.2260 -1.9330 0.4220 C.2 1 UNK -0.0796 2 C1 1.9220 -1.6300 -0.6840 C.2 1 UNK -0.0595 3 O -2.5240 0.2880 1.5120 O.2 1 UNK -0.4930 4 C2 -1.9030 -0.8250 2.1780 C.3 1 UNK 0.1059 5 C3 -0.4040 -0.7220 1.9170 C.3 1 UNK 0.0115 6 C4 -0.2010 -1.5480 0.6370 C.3 1 UNK 0.0099 7 C5 -1.1250 -2.7430 0.8810 C.3 1 UNK 0.0652 8 C6 -2.3680 -2.1360 1.5410 C.3 1 UNK 0.0112 9 C7 -0.1780 0.7640 1.7680 C.3 1 UNK 0.0114 10 C8 -1.5180 1.2170 1.2910 C.2 1 UNK 0.0943 11 C9 -1.7580 2.3680 0.6560 C.2 1 UNK -0.0495 12 O1 -1.4600 -3.3790 -0.3400 O.3 1 UNK -0.3911 13 C10 -3.1160 2.8020 0.1860 C.3 1 UNK -0.0434 14 C11 3.3570 -2.0210 -0.8980 C.3 1 UNK 0.0731 15 O2 3.4240 -2.8890 -2.0310 O.3 1 UNK -0.3878 16 C12 4.2670 -0.8190 -1.1850 C.3 1 UNK -0.0261 17 C13 4.2210 0.2490 -0.0880 C.3 1 UNK -0.0626 18 H 1.7042 -2.4628 1.1674 H 1 UNK 0.0573 19 H1 1.4454 -1.0988 -1.4294 H 1 UNK 0.0594 20 H2 -2.1480 -0.8097 3.2195 H 1 UNK 0.0736 21 H3 0.2771 -1.0900 2.6556 H 1 UNK 0.0347 22 H4 -0.4336 -1.0167 -0.2622 H 1 UNK 0.0372 23 H5 -0.6674 -3.4942 1.4903 H 1 UNK 0.0600 24 H6 -2.7536 -2.7974 2.2885 H 1 UNK 0.0326 25 H7 -3.1513 -1.9728 0.8306 H 1 UNK 0.0326 26 H8 0.0787 1.2169 2.7028 H 1 UNK 0.0347 27 H9 0.6297 1.0212 1.1150 H 1 UNK 0.0347 28 H10 -0.9601 2.9977 0.4776 H 1 UNK 0.0602 29 H11 -1.8812 -2.7378 -0.9336 H 1 UNK 0.2098 30 H12 -3.8372 2.0533 0.4394 H 1 UNK 0.0273 31 H13 -3.0998 2.9369 -0.8753 H 1 UNK 0.0273 32 H14 -3.3789 3.7251 0.6589 H 1 UNK 0.0273 33 H15 3.6958 -2.4896 0.0023 H 1 UNK 0.0637 34 H16 3.1073 -2.4185 -2.8179 H 1 UNK 0.2102 35 H17 3.9594 -0.3724 -2.1074 H 1 UNK 0.0291 36 H18 5.2715 -1.1847 -1.2304 H 1 UNK 0.0291 37 H19 3.2279 0.6401 -0.0124 H 1 UNK 0.0231 38 H20 4.8984 1.0405 -0.3322 H 1 UNK 0.0231 39 H21 4.5046 -0.1875 0.8469 H 1 UNK 0.0231 @BOND 1 15 14 1 2 16 14 1 3 16 17 1 4 14 2 1 5 2 1 2 6 12 7 1 7 13 11 1 8 1 6 1 9 6 7 1 10 6 5 1 11 11 10 2 12 7 8 1 13 10 3 1 14 10 9 1 15 3 4 1 16 8 4 1 17 9 5 1 18 5 4 1 19 1 18 1 20 2 19 1 21 4 20 1 22 5 21 1 23 6 22 1 24 7 23 1 25 8 24 1 26 8 25 1 27 9 26 1 28 9 27 1 29 11 28 1 30 12 29 1 31 13 30 1 32 13 31 1 33 13 32 1 34 14 33 1 35 15 34 1 36 16 35 1 37 16 36 1 38 17 37 1 39 17 38 1 40 17 39 1 @MOLECULE FDBF02814 22 23 0 0 0 SMALL GASTEIGER @ATOM 1 O -2.5240 0.2880 1.5120 O.2 1 UNK -0.4933 2 C -1.9030 -0.8250 2.1780 C.3 1 UNK 0.1053 3 C1 -0.4040 -0.7220 1.9170 C.3 1 UNK 0.0052 4 C2 -0.2010 -1.5480 0.6370 C.3 1 UNK -0.0201 5 C3 -1.1250 -2.7430 0.8810 C.3 1 UNK 0.0590 6 C4 -2.3680 -2.1360 1.5410 C.3 1 UNK 0.0106 7 C5 -0.1780 0.7640 1.7680 C.3 1 UNK 0.0106 8 C6 -1.5180 1.2170 1.2910 C.2 1 UNK 0.0915 9 C7 -1.7580 2.3680 0.6560 C.2 1 UNK -0.0610 10 O1 -1.4600 -3.3790 -0.3400 O.3 1 UNK -0.3917 11 H -2.1480 -0.8097 3.2195 H 1 UNK 0.0736 12 H1 0.2771 -1.0900 2.6556 H 1 UNK 0.0341 13 H2 0.8175 -1.8589 0.5321 H 1 UNK 0.0294 14 H3 -0.4181 -1.0108 -0.2626 H 1 UNK 0.0294 15 H4 -0.6674 -3.4942 1.4903 H 1 UNK 0.0594 16 H5 -3.1242 -1.9466 0.8081 H 1 UNK 0.0326 17 H6 -2.7918 -2.7982 2.2669 H 1 UNK 0.0326 18 H7 0.5855 0.9739 1.0484 H 1 UNK 0.0347 19 H8 0.1558 1.2484 2.6618 H 1 UNK 0.0347 20 H9 -2.7182 2.6035 0.3600 H 1 UNK 0.0567 21 H10 -0.9832 3.0214 0.4616 H 1 UNK 0.0567 22 H11 -1.8812 -2.7378 -0.9336 H 1 UNK 0.2098 @BOND 1 1 2 1 2 1 8 1 3 2 3 1 4 2 6 1 5 3 4 1 6 3 7 1 7 4 5 1 8 5 10 1 9 5 6 1 10 7 8 1 11 8 9 2 12 2 11 1 13 3 12 1 14 4 13 1 15 4 14 1 16 5 15 1 17 6 16 1 18 6 17 1 19 7 18 1 20 7 19 1 21 9 20 1 22 9 21 1 23 10 22 1 @MOLECULE FDBF02815 19 19 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.9310 -0.0910 0.4200 C.ar 1 UNK 0.1200 2 C1 -2.3200 -1.3740 0.0500 C.ar 1 UNK -0.0090 3 C2 -3.6150 -1.5950 -0.4200 C.ar 1 UNK -0.0551 4 C3 -4.5130 -0.5330 -0.5160 C.ar 1 UNK -0.0584 5 C4 -4.1170 0.7510 -0.1430 C.ar 1 UNK -0.0470 6 C5 -2.8220 0.9730 0.3270 C.ar 1 UNK -0.0170 7 C6 -1.3710 -2.5230 0.1450 C.3 1 UNK -0.0363 8 C7 -5.0780 1.8870 -0.2460 C.3 1 UNK -0.0396 9 O -0.6630 0.1440 0.8840 O.3 1 UNK -0.5065 10 H -3.9082 -2.5450 -0.6967 H 1 UNK 0.0621 11 H1 -5.4709 -0.6971 -0.8631 H 1 UNK 0.0620 12 H2 -2.5267 1.9222 0.6043 H 1 UNK 0.0657 13 H3 -1.8589 -3.4167 -0.1840 H 1 UNK 0.0279 14 H4 -1.0555 -2.6420 1.1605 H 1 UNK 0.0279 15 H5 -0.5186 -2.3336 -0.4734 H 1 UNK 0.0279 16 H6 -6.0136 1.5297 -0.6228 H 1 UNK 0.0278 17 H7 -4.6850 2.6274 -0.9110 H 1 UNK 0.0278 18 H8 -5.2248 2.3189 0.7219 H 1 UNK 0.0278 19 H9 -0.0509 -0.5621 0.9526 H 1 UNK 0.2921 @BOND 1 4 3 ar 2 4 5 ar 3 3 2 ar 4 8 5 1 5 5 6 ar 6 2 7 1 7 2 1 ar 8 6 1 ar 9 1 9 1 10 3 10 1 11 4 11 1 12 6 12 1 13 7 13 1 14 7 14 1 15 7 15 1 16 8 16 1 17 8 17 1 18 8 18 1 19 9 19 1 @MOLECULE FDBF02816 16 15 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.8250 0.3830 -0.6010 C.3 1 UNK -0.0549 2 C1 3.3550 0.1810 -0.7470 C.3 1 UNK 0.0017 3 C2 4.0380 1.5100 -1.1250 C.3 1 UNK -0.0549 4 C3 3.6360 -0.8250 -1.8790 C.3 1 UNK -0.0549 5 O 3.4430 -1.5240 0.9760 O.co2 1 UNK -0.5493 6 C4 3.9760 -0.3490 0.5530 C.2 1 UNK 0.0471 7 O1 4.8710 0.2140 1.1710 O.co2 1 UNK -0.5493 8 H 1.4245 0.7520 -1.5220 H 1 UNK 0.0238 9 H1 1.6313 1.0881 0.1801 H 1 UNK 0.0238 10 H2 1.3632 -0.5517 -0.3603 H 1 UNK 0.0238 11 H3 3.6101 1.8859 -2.0308 H 1 UNK 0.0238 12 H4 5.0856 1.3449 -1.2670 H 1 UNK 0.0238 13 H5 3.8924 2.2219 -0.3395 H 1 UNK 0.0238 14 H6 3.2070 -0.4650 -2.7907 H 1 UNK 0.0238 15 H7 3.2032 -1.7715 -1.6306 H 1 UNK 0.0238 16 H8 4.6929 -0.9374 -2.0021 H 1 UNK 0.0238 @BOND 1 4 2 1 2 3 2 1 3 2 1 1 4 2 6 1 5 6 5 ar 6 6 7 ar 7 1 8 1 8 1 9 1 9 1 10 1 10 3 11 1 11 3 12 1 12 3 13 1 13 4 14 1 14 4 15 1 15 4 16 1 @MOLECULE FDBF02817 22 22 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.1160 1.4310 0.6280 C.3 1 UNK 0.0788 2 C1 -1.9310 -0.0910 0.4200 C.ar 1 UNK 0.1232 3 C2 -2.3200 -1.3740 0.0500 C.ar 1 UNK -0.0088 4 C3 -3.6150 -1.5950 -0.4200 C.ar 1 UNK -0.0551 5 C4 -4.5130 -0.5330 -0.5160 C.ar 1 UNK -0.0584 6 C5 -4.1170 0.7510 -0.1430 C.ar 1 UNK -0.0470 7 C6 -2.8220 0.9730 0.3270 C.ar 1 UNK -0.0168 8 C7 -1.3710 -2.5230 0.1450 C.3 1 UNK -0.0362 9 C8 -5.0780 1.8870 -0.2460 C.3 1 UNK -0.0396 10 O -0.6630 0.1440 0.8840 O.3 1 UNK -0.4948 11 H 0.8708 1.4871 1.0379 H 1 UNK 0.0660 12 H1 -0.7336 2.1777 1.0817 H 1 UNK 0.0660 13 H2 -0.0735 1.5968 -0.4282 H 1 UNK 0.0660 14 H3 -3.9082 -2.5450 -0.6967 H 1 UNK 0.0621 15 H4 -5.4709 -0.6971 -0.8631 H 1 UNK 0.0620 16 H5 -2.5267 1.9222 0.6043 H 1 UNK 0.0657 17 H6 -1.8589 -3.4167 -0.1840 H 1 UNK 0.0279 18 H7 -1.0555 -2.6420 1.1605 H 1 UNK 0.0279 19 H8 -0.5186 -2.3336 -0.4734 H 1 UNK 0.0279 20 H9 -6.0136 1.5297 -0.6228 H 1 UNK 0.0278 21 H10 -4.6850 2.6274 -0.9110 H 1 UNK 0.0278 22 H11 -5.2248 2.3189 0.7219 H 1 UNK 0.0278 @BOND 1 5 4 ar 2 5 6 ar 3 4 3 ar 4 9 6 1 5 6 7 ar 6 3 8 1 7 3 2 ar 8 7 2 ar 9 2 10 1 10 1 10 1 11 1 11 1 12 1 12 1 13 1 13 1 14 4 14 1 15 5 15 1 16 7 16 1 17 8 17 1 18 8 18 1 19 8 19 1 20 9 20 1 21 9 21 1 22 9 22 1 @MOLECULE FDBF02818 19 18 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.8250 0.3830 -0.6010 C.3 1 UNK -0.0456 2 C1 1.4030 1.3360 0.5220 C.3 1 UNK -0.0645 3 C2 3.3550 0.1810 -0.7470 C.3 1 UNK 0.0043 4 C3 4.0380 1.5100 -1.1250 C.3 1 UNK -0.0547 5 C4 3.6360 -0.8250 -1.8790 C.3 1 UNK -0.0547 6 O 3.4430 -1.5240 0.9760 O.co2 1 UNK -0.5493 7 C5 3.9760 -0.3490 0.5530 C.2 1 UNK 0.0474 8 O1 4.8710 0.2140 1.1710 O.co2 1 UNK -0.5493 9 H 1.3806 -0.5716 -0.4110 H 1 UNK 0.0271 10 H1 1.4936 0.8311 -1.5144 H 1 UNK 0.0271 11 H2 1.7113 0.9349 1.4648 H 1 UNK 0.0230 12 H3 0.3390 1.4488 0.5131 H 1 UNK 0.0230 13 H4 1.8640 2.2899 0.3723 H 1 UNK 0.0230 14 H5 3.6101 1.8859 -2.0308 H 1 UNK 0.0238 15 H6 5.0856 1.3449 -1.2670 H 1 UNK 0.0238 16 H7 3.8924 2.2219 -0.3395 H 1 UNK 0.0238 17 H8 3.2070 -0.4650 -2.7907 H 1 UNK 0.0238 18 H9 3.2032 -1.7715 -1.6306 H 1 UNK 0.0238 19 H10 4.6929 -0.9374 -2.0021 H 1 UNK 0.0238 @BOND 1 5 3 1 2 4 3 1 3 3 1 1 4 3 7 1 5 1 2 1 6 7 6 ar 7 7 8 ar 8 1 9 1 9 1 10 1 10 2 11 1 11 2 12 1 12 2 13 1 13 4 14 1 14 4 15 1 15 4 16 1 16 5 17 1 17 5 18 1 18 5 19 1 @MOLECULE FDBF02819 22 21 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.1160 1.4310 0.6280 C.3 1 UNK -0.0652 2 C1 1.8250 0.3830 -0.6010 C.3 1 UNK -0.0430 3 C2 1.4030 1.3360 0.5220 C.3 1 UNK -0.0551 4 C3 3.3550 0.1810 -0.7470 C.3 1 UNK 0.0045 5 C4 4.0380 1.5100 -1.1250 C.3 1 UNK -0.0547 6 C5 3.6360 -0.8250 -1.8790 C.3 1 UNK -0.0547 7 O 3.4430 -1.5240 0.9760 O.co2 1 UNK -0.5493 8 C6 3.9760 -0.3490 0.5530 C.2 1 UNK 0.0474 9 O1 4.8710 0.2140 1.1710 O.co2 1 UNK -0.5493 10 H -0.3770 2.1023 1.4192 H 1 UNK 0.0230 11 H1 -0.5204 0.4621 0.8343 H 1 UNK 0.0230 12 H2 -0.5159 1.7952 -0.2952 H 1 UNK 0.0230 13 H3 1.3806 -0.5716 -0.4110 H 1 UNK 0.0274 14 H4 1.4936 0.8311 -1.5144 H 1 UNK 0.0274 15 H5 1.7997 2.3091 0.3206 H 1 UNK 0.0263 16 H6 1.7827 0.9560 1.4474 H 1 UNK 0.0263 17 H7 3.6101 1.8859 -2.0308 H 1 UNK 0.0238 18 H8 5.0856 1.3449 -1.2670 H 1 UNK 0.0238 19 H9 3.8924 2.2219 -0.3395 H 1 UNK 0.0238 20 H10 3.2070 -0.4650 -2.7907 H 1 UNK 0.0238 21 H11 3.2032 -1.7715 -1.6306 H 1 UNK 0.0238 22 H12 4.6929 -0.9374 -2.0021 H 1 UNK 0.0238 @BOND 1 6 4 1 2 5 4 1 3 4 2 1 4 4 8 1 5 2 3 1 6 3 1 1 7 8 7 ar 8 8 9 ar 9 1 10 1 10 1 11 1 11 1 12 1 12 2 13 1 13 2 14 1 14 3 15 1 15 3 16 1 16 5 17 1 17 5 18 1 18 5 19 1 19 6 20 1 20 6 21 1 21 6 22 1 @MOLECULE FDBF02820 18 18 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.9310 -0.0910 0.4200 C.ar 1 UNK -0.0586 2 C1 -2.3200 -1.3740 0.0500 C.ar 1 UNK -0.0504 3 C2 -3.6150 -1.5950 -0.4200 C.ar 1 UNK -0.0586 4 C3 -4.5130 -0.5330 -0.5160 C.ar 1 UNK -0.0586 5 C4 -4.1170 0.7510 -0.1430 C.ar 1 UNK -0.0504 6 C5 -2.8220 0.9730 0.3270 C.ar 1 UNK -0.0586 7 C6 -1.3710 -2.5230 0.1450 C.3 1 UNK -0.0397 8 C7 -5.0780 1.8870 -0.2460 C.3 1 UNK -0.0397 9 H -0.9729 0.0730 0.7666 H 1 UNK 0.0620 10 H1 -3.9082 -2.5450 -0.6967 H 1 UNK 0.0620 11 H2 -5.4709 -0.6971 -0.8631 H 1 UNK 0.0620 12 H3 -2.5267 1.9222 0.6043 H 1 UNK 0.0620 13 H4 -0.4305 -2.1786 0.5213 H 1 UNK 0.0278 14 H5 -1.2315 -2.9516 -0.8255 H 1 UNK 0.0278 15 H6 -1.7710 -3.2622 0.8072 H 1 UNK 0.0278 16 H7 -6.0136 1.5297 -0.6228 H 1 UNK 0.0278 17 H8 -4.6850 2.6274 -0.9110 H 1 UNK 0.0278 18 H9 -5.2248 2.3189 0.7219 H 1 UNK 0.0278 @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 5 8 1 9 1 9 1 10 3 10 1 11 4 11 1 12 6 12 1 13 7 13 1 14 7 14 1 15 7 15 1 16 8 16 1 17 8 17 1 18 8 18 1 @MOLECULE FDBF02821 22 22 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.0320 0.2540 1.0460 C.3 1 UNK 0.0841 2 N -2.4690 1.2450 -1.1450 N.4 1 UNK 0.2369 3 C1 -3.6620 1.9210 -0.6370 C.3 1 UNK -0.0316 4 C2 -4.3840 2.3410 -1.9090 C.3 1 UNK -0.0077 5 C3 -3.2940 2.4410 -2.9720 C.3 1 UNK -0.0077 6 C4 -2.0030 2.0780 -2.2530 C.3 1 UNK -0.0316 7 O -2.4510 -1.0220 0.5740 O.3 1 UNK -0.3898 8 C5 -1.4520 1.0660 -0.1190 C.3 1 UNK -0.0082 9 H -2.8705 0.7738 1.4603 H 1 UNK 0.0610 10 H1 -1.2829 0.1268 1.7994 H 1 UNK 0.0610 11 H2 -2.6794 0.2956 -1.4527 H 1 UNK 0.2034 12 H3 -4.2637 1.2543 -0.0554 H 1 UNK 0.0814 13 H4 -3.4379 2.7419 0.0117 H 1 UNK 0.0814 14 H5 -5.1128 1.6083 -2.1864 H 1 UNK 0.0319 15 H6 -4.9083 3.2655 -1.7851 H 1 UNK 0.0319 16 H7 -3.4845 1.7551 -3.7708 H 1 UNK 0.0319 17 H8 -3.2486 3.4169 -3.4084 H 1 UNK 0.0319 18 H9 -1.5037 2.9532 -1.8930 H 1 UNK 0.0814 19 H10 -1.2929 1.5844 -2.8831 H 1 UNK 0.0814 20 H11 -3.1301 -0.9071 -0.1090 H 1 UNK 0.2096 21 H12 -1.1342 2.0233 0.2379 H 1 UNK 0.0837 22 H13 -0.6165 0.5427 -0.5350 H 1 UNK 0.0837 @BOND 1 5 6 1 2 5 4 1 3 6 2 1 4 4 3 1 5 2 3 1 6 2 8 1 7 8 1 1 8 7 1 1 9 1 9 1 10 1 10 1 11 2 11 1 12 3 12 1 13 3 13 1 14 4 14 1 15 4 15 1 16 5 16 1 17 5 17 1 18 6 18 1 19 6 19 1 20 7 20 1 21 8 21 1 22 8 22 1 @MOLECULE FDBF02823 24 24 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.0320 0.2540 1.0460 C.3 1 UNK -0.0218 2 C1 -0.2370 0.3820 -0.7530 C.3 1 UNK -0.0218 3 N -2.4690 1.2450 -1.1450 N.4 1 UNK 0.2370 4 C2 -3.6620 1.9210 -0.6370 C.3 1 UNK -0.0315 5 C3 -4.3840 2.3410 -1.9090 C.3 1 UNK -0.0077 6 C4 -3.2940 2.4410 -2.9720 C.3 1 UNK -0.0077 7 C5 -2.0030 2.0780 -2.2530 C.3 1 UNK -0.0315 8 C6 -1.4520 1.0660 -0.1190 C.3 1 UNK -0.0266 9 H -2.8755 0.7698 1.4552 H 1 UNK 0.0284 10 H1 -1.2857 0.1337 1.8033 H 1 UNK 0.0284 11 H2 -2.3393 -0.7079 0.6922 H 1 UNK 0.0284 12 H3 0.1313 0.9834 -1.5577 H 1 UNK 0.0284 13 H4 -0.5236 -0.5784 -1.1277 H 1 UNK 0.0284 14 H5 0.5301 0.2632 -0.0165 H 1 UNK 0.0284 15 H6 -2.6794 0.2956 -1.4527 H 1 UNK 0.2036 16 H7 -4.2637 1.2543 -0.0554 H 1 UNK 0.0814 17 H8 -3.4379 2.7419 0.0117 H 1 UNK 0.0814 18 H9 -5.1128 1.6083 -2.1864 H 1 UNK 0.0319 19 H10 -4.9083 3.2655 -1.7851 H 1 UNK 0.0319 20 H11 -3.4845 1.7551 -3.7708 H 1 UNK 0.0319 21 H12 -3.2486 3.4169 -3.4084 H 1 UNK 0.0319 22 H13 -1.5037 2.9532 -1.8930 H 1 UNK 0.0814 23 H14 -1.2929 1.5844 -2.8831 H 1 UNK 0.0814 24 H15 -1.1386 2.0089 0.2781 H 1 UNK 0.0846 @BOND 1 6 7 1 2 6 5 1 3 7 3 1 4 5 4 1 5 3 4 1 6 3 8 1 7 2 8 1 8 8 1 1 9 1 9 1 10 1 10 1 11 1 11 1 12 2 12 1 13 2 13 1 14 2 14 1 15 3 15 1 16 4 16 1 17 4 17 1 18 5 18 1 19 5 19 1 20 6 20 1 21 6 21 1 22 7 22 1 23 7 23 1 24 8 24 1 @MOLECULE FDBF02824 18 17 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.0320 0.2540 1.0460 C.3 1 UNK 0.0365 2 C1 -3.4640 -3.1600 1.0720 C.3 1 UNK -0.0232 3 C2 -2.2650 -3.9360 0.5230 C.3 1 UNK -0.0606 4 C3 -4.1670 -3.9690 2.1600 C.3 1 UNK -0.0606 5 C4 -3.0420 -1.7910 1.6120 C.3 1 UNK 0.0496 6 O -2.4510 -1.0220 0.5740 O.3 1 UNK -0.3827 7 H -1.5927 0.8054 0.2411 H 1 UNK 0.0523 8 H1 -1.3110 0.1265 1.8263 H 1 UNK 0.0523 9 H2 -2.8773 0.7892 1.4254 H 1 UNK 0.0523 10 H3 -4.1480 -2.9971 0.2654 H 1 UNK 0.0318 11 H4 -1.5634 -4.1129 1.3113 H 1 UNK 0.0233 12 H5 -1.7954 -3.3659 -0.2512 H 1 UNK 0.0233 13 H6 -2.5977 -4.8718 0.1250 H 1 UNK 0.0233 14 H7 -3.4910 -4.1376 2.9721 H 1 UNK 0.0233 15 H8 -4.4828 -4.9089 1.7578 H 1 UNK 0.0233 16 H9 -5.0198 -3.4273 2.5124 H 1 UNK 0.0233 17 H10 -3.9022 -1.2776 1.9879 H 1 UNK 0.0562 18 H11 -2.3293 -1.9274 2.3983 H 1 UNK 0.0562 @BOND 1 3 2 1 2 6 1 1 3 6 5 1 4 2 5 1 5 2 4 1 6 1 7 1 7 1 8 1 8 1 9 1 9 2 10 1 10 3 11 1 11 3 12 1 12 3 13 1 13 4 14 1 14 4 15 1 15 4 16 1 16 5 17 1 17 5 18 1 @MOLECULE FDBF02825 20 20 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.2370 0.3820 -0.7530 C.3 1 UNK 0.0063 2 C1 1.4060 1.3260 0.8500 C.ar 1 UNK 0.0271 3 C2 1.3370 1.4560 2.2370 C.ar 1 UNK -0.0409 4 C3 1.9210 2.5560 2.8650 C.ar 1 UNK -0.0600 5 C4 2.5730 3.5270 2.1060 C.ar 1 UNK -0.0616 6 C5 2.6420 3.3970 0.7180 C.ar 1 UNK -0.0600 7 C6 2.0590 2.2970 0.0910 C.ar 1 UNK -0.0409 8 C7 -1.4520 1.0660 -0.1190 C.3 1 UNK -0.0496 9 N 0.8190 0.2210 0.2200 N.pl3 1 UNK -0.3441 10 H 0.1204 0.9809 -1.5645 H 1 UNK 0.0458 11 H1 -0.5302 -0.5839 -1.1080 H 1 UNK 0.0458 12 H2 0.8536 0.7379 2.7989 H 1 UNK 0.0636 13 H3 1.8705 2.6512 3.8914 H 1 UNK 0.0618 14 H4 3.0044 4.3415 2.5703 H 1 UNK 0.0618 15 H5 3.1247 4.1154 0.1559 H 1 UNK 0.0618 16 H6 2.1106 2.2010 -0.9352 H 1 UNK 0.0636 17 H7 -1.1696 2.0337 0.2398 H 1 UNK 0.0245 18 H8 -1.8094 0.4734 0.6971 H 1 UNK 0.0245 19 H9 -2.2257 1.1687 -0.8509 H 1 UNK 0.0245 20 H10 1.1327 -0.6846 0.4450 H 1 UNK 0.1461 @BOND 1 1 8 1 2 1 9 1 3 7 6 ar 4 7 2 ar 5 9 2 1 6 6 5 ar 7 2 3 ar 8 5 4 ar 9 3 4 ar 10 1 10 1 11 1 11 1 12 3 12 1 13 4 13 1 14 5 14 1 15 6 15 1 16 7 16 1 17 8 17 1 18 8 18 1 19 8 19 1 20 9 20 1 @MOLECULE FDBF02828 23 23 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.2370 0.3820 -0.7530 C.3 1 UNK 0.0091 2 C1 1.4060 1.3260 0.8500 C.ar 1 UNK 0.0294 3 C2 1.3370 1.4560 2.2370 C.ar 1 UNK -0.0407 4 C3 1.9210 2.5560 2.8650 C.ar 1 UNK -0.0600 5 C4 2.5730 3.5270 2.1060 C.ar 1 UNK -0.0616 6 C5 2.6420 3.3970 0.7180 C.ar 1 UNK -0.0600 7 C6 2.0590 2.2970 0.0910 C.ar 1 UNK -0.0407 8 C7 1.2630 -1.1340 0.5510 C.3 1 UNK 0.0007 9 C8 -1.4520 1.0660 -0.1190 C.3 1 UNK -0.0494 10 N 0.8190 0.2210 0.2200 N.pl3 1 UNK -0.3332 11 H 0.1204 0.9809 -1.5645 H 1 UNK 0.0461 12 H1 -0.5302 -0.5839 -1.1080 H 1 UNK 0.0461 13 H2 0.8536 0.7379 2.7989 H 1 UNK 0.0636 14 H3 1.8705 2.6512 3.8914 H 1 UNK 0.0618 15 H4 3.0044 4.3415 2.5703 H 1 UNK 0.0618 16 H5 3.1247 4.1154 0.1559 H 1 UNK 0.0618 17 H6 2.1106 2.2010 -0.9352 H 1 UNK 0.0636 18 H7 0.7053 -1.8427 -0.0249 H 1 UNK 0.0428 19 H8 1.1037 -1.3169 1.5931 H 1 UNK 0.0428 20 H9 2.3045 -1.2328 0.3267 H 1 UNK 0.0428 21 H10 -1.1696 2.0337 0.2398 H 1 UNK 0.0245 22 H11 -1.8094 0.4734 0.6971 H 1 UNK 0.0245 23 H12 -2.2257 1.1687 -0.8509 H 1 UNK 0.0245 @BOND 1 1 9 1 2 1 10 1 3 7 6 ar 4 7 2 ar 5 10 8 1 6 10 2 1 7 6 5 ar 8 2 3 ar 9 5 4 ar 10 3 4 ar 11 1 11 1 12 1 12 1 13 3 13 1 14 4 14 1 15 5 15 1 16 6 16 1 17 7 17 1 18 8 18 1 19 8 19 1 20 8 20 1 21 9 21 1 22 9 22 1 23 9 23 1 @MOLECULE FDBF02829 23 23 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.0320 0.2540 1.0460 C.3 1 UNK -0.0639 2 C1 -0.2370 0.3820 -0.7530 C.3 1 UNK 0.0089 3 C2 1.4060 1.3260 0.8500 C.ar 1 UNK 0.0271 4 C3 1.3370 1.4560 2.2370 C.ar 1 UNK -0.0409 5 C4 1.9210 2.5560 2.8650 C.ar 1 UNK -0.0600 6 C5 2.5730 3.5270 2.1060 C.ar 1 UNK -0.0616 7 C6 2.6420 3.3970 0.7180 C.ar 1 UNK -0.0600 8 C7 2.0590 2.2970 0.0910 C.ar 1 UNK -0.0409 9 C8 -1.4520 1.0660 -0.1190 C.3 1 UNK -0.0403 10 N 0.8190 0.2210 0.2200 N.pl3 1 UNK -0.3438 11 H -2.8755 0.7698 1.4552 H 1 UNK 0.0230 12 H1 -1.2857 0.1337 1.8033 H 1 UNK 0.0230 13 H2 -2.3393 -0.7079 0.6922 H 1 UNK 0.0230 14 H3 0.1204 0.9809 -1.5645 H 1 UNK 0.0461 15 H4 -0.5302 -0.5839 -1.1080 H 1 UNK 0.0461 16 H5 0.8536 0.7379 2.7989 H 1 UNK 0.0636 17 H6 1.8705 2.6512 3.8914 H 1 UNK 0.0618 18 H7 3.0044 4.3415 2.5703 H 1 UNK 0.0618 19 H8 3.1247 4.1154 0.1559 H 1 UNK 0.0618 20 H9 2.1106 2.2010 -0.9352 H 1 UNK 0.0636 21 H10 -2.2087 1.1857 -0.8660 H 1 UNK 0.0278 22 H11 -1.1324 2.0115 0.2668 H 1 UNK 0.0278 23 H12 1.1327 -0.6846 0.4450 H 1 UNK 0.1461 @BOND 1 2 9 1 2 2 10 1 3 9 1 1 4 8 7 ar 5 8 3 ar 6 10 3 1 7 7 6 ar 8 3 4 ar 9 6 5 ar 10 4 5 ar 11 1 11 1 12 1 12 1 13 1 13 1 14 2 14 1 15 2 15 1 16 4 16 1 17 5 17 1 18 6 18 1 19 7 19 1 20 8 20 1 21 9 21 1 22 9 22 1 23 10 23 1 @MOLECULE FDBF02830 21 20 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.0320 0.2540 1.0460 C.3 1 UNK 0.0449 2 O -2.4510 -1.0220 0.5740 O.3 1 UNK -0.3798 3 C1 -1.4520 1.0660 -0.1190 C.3 1 UNK -0.0416 4 C2 -3.4640 -3.1600 1.0720 C.3 1 UNK -0.0232 5 C3 -2.2650 -3.9360 0.5230 C.3 1 UNK -0.0606 6 C4 -4.1670 -3.9690 2.1600 C.3 1 UNK -0.0606 7 C5 -3.0420 -1.7910 1.6120 C.3 1 UNK 0.0500 8 H -2.8705 0.7738 1.4603 H 1 UNK 0.0557 9 H1 -1.2829 0.1268 1.7994 H 1 UNK 0.0557 10 H2 -2.2008 1.1934 -0.8726 H 1 UNK 0.0252 11 H3 -0.6136 0.5462 -0.5335 H 1 UNK 0.0252 12 H4 -1.1370 2.0248 0.2365 H 1 UNK 0.0252 13 H5 -4.1480 -2.9971 0.2654 H 1 UNK 0.0318 14 H6 -1.5634 -4.1129 1.3113 H 1 UNK 0.0233 15 H7 -1.7954 -3.3659 -0.2512 H 1 UNK 0.0233 16 H8 -2.5977 -4.8718 0.1250 H 1 UNK 0.0233 17 H9 -3.4910 -4.1376 2.9721 H 1 UNK 0.0233 18 H10 -4.4828 -4.9089 1.7578 H 1 UNK 0.0233 19 H11 -5.0198 -3.4273 2.5124 H 1 UNK 0.0233 20 H12 -3.9022 -1.2776 1.9879 H 1 UNK 0.0562 21 H13 -2.3293 -1.9274 2.3983 H 1 UNK 0.0562 @BOND 1 3 1 1 2 5 4 1 3 2 1 1 4 2 7 1 5 4 7 1 6 4 6 1 7 1 8 1 8 1 9 1 9 3 10 1 10 3 11 1 11 3 12 1 12 4 13 1 13 5 14 1 14 5 15 1 15 5 16 1 16 6 17 1 17 6 18 1 18 6 19 1 19 7 20 1 20 7 21 1 @MOLECULE FDBF02831 25 25 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.0320 0.2540 1.0460 C.3 1 UNK 0.0866 2 C1 -0.2370 0.3820 -0.7530 C.3 1 UNK -0.0194 3 N -2.4690 1.2450 -1.1450 N.4 1 UNK 0.2388 4 C2 -3.6620 1.9210 -0.6370 C.3 1 UNK -0.0314 5 C3 -4.3840 2.3410 -1.9090 C.3 1 UNK -0.0077 6 C4 -3.2940 2.4410 -2.9720 C.3 1 UNK -0.0077 7 C5 -2.0030 2.0780 -2.2530 C.3 1 UNK -0.0314 8 O -2.4510 -1.0220 0.5740 O.3 1 UNK -0.3895 9 C6 -1.4520 1.0660 -0.1190 C.3 1 UNK -0.0001 10 H -2.8705 0.7738 1.4603 H 1 UNK 0.0613 11 H1 -1.2829 0.1268 1.7994 H 1 UNK 0.0613 12 H2 0.1313 0.9834 -1.5577 H 1 UNK 0.0285 13 H3 -0.5236 -0.5784 -1.1277 H 1 UNK 0.0285 14 H4 0.5301 0.2632 -0.0165 H 1 UNK 0.0285 15 H5 -2.6794 0.2956 -1.4527 H 1 UNK 0.2037 16 H6 -4.2637 1.2543 -0.0554 H 1 UNK 0.0814 17 H7 -3.4379 2.7419 0.0117 H 1 UNK 0.0814 18 H8 -5.1128 1.6083 -2.1864 H 1 UNK 0.0319 19 H9 -4.9083 3.2655 -1.7851 H 1 UNK 0.0319 20 H10 -3.4845 1.7551 -3.7708 H 1 UNK 0.0319 21 H11 -3.2486 3.4169 -3.4084 H 1 UNK 0.0319 22 H12 -1.5037 2.9532 -1.8930 H 1 UNK 0.0814 23 H13 -1.2929 1.5844 -2.8831 H 1 UNK 0.0814 24 H14 -3.1301 -0.9071 -0.1090 H 1 UNK 0.2097 25 H15 -1.1386 2.0089 0.2781 H 1 UNK 0.0871 @BOND 1 6 7 1 2 6 5 1 3 7 3 1 4 5 4 1 5 3 4 1 6 3 9 1 7 2 9 1 8 9 1 1 9 8 1 1 10 1 10 1 11 1 11 1 12 2 12 1 13 2 13 1 14 2 14 1 15 3 15 1 16 4 16 1 17 4 17 1 18 5 18 1 19 5 19 1 20 6 20 1 21 6 21 1 22 7 22 1 23 7 23 1 24 8 24 1 25 9 25 1 @MOLECULE FDBF02832 25 25 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.0320 0.2540 1.0460 C.3 1 UNK 0.0871 2 N -2.4690 1.2450 -1.1450 N.4 1 UNK 0.2369 3 C1 -3.6620 1.9210 -0.6370 C.3 1 UNK -0.0316 4 C2 -4.3840 2.3410 -1.9090 C.3 1 UNK -0.0077 5 C3 -3.2940 2.4410 -2.9720 C.3 1 UNK -0.0077 6 C4 -2.0030 2.0780 -2.2530 C.3 1 UNK -0.0316 7 O -2.4510 -1.0220 0.5740 O.3 1 UNK -0.3777 8 C5 -1.4520 1.0660 -0.1190 C.3 1 UNK -0.0079 9 C6 -3.0420 -1.7910 1.6120 C.3 1 UNK 0.0367 10 H -2.8705 0.7738 1.4603 H 1 UNK 0.0613 11 H1 -1.2829 0.1268 1.7994 H 1 UNK 0.0613 12 H2 -2.6794 0.2956 -1.4527 H 1 UNK 0.2034 13 H3 -4.2637 1.2543 -0.0554 H 1 UNK 0.0814 14 H4 -3.4379 2.7419 0.0117 H 1 UNK 0.0814 15 H5 -5.1128 1.6083 -2.1864 H 1 UNK 0.0319 16 H6 -4.9083 3.2655 -1.7851 H 1 UNK 0.0319 17 H7 -3.4845 1.7551 -3.7708 H 1 UNK 0.0319 18 H8 -3.2486 3.4169 -3.4084 H 1 UNK 0.0319 19 H9 -1.5037 2.9532 -1.8930 H 1 UNK 0.0814 20 H10 -1.2929 1.5844 -2.8831 H 1 UNK 0.0814 21 H11 -1.1342 2.0233 0.2379 H 1 UNK 0.0837 22 H12 -0.6165 0.5427 -0.5350 H 1 UNK 0.0837 23 H13 -3.3446 -2.7411 1.2239 H 1 UNK 0.0524 24 H14 -3.8964 -1.2742 1.9965 H 1 UNK 0.0524 25 H15 -2.3301 -1.9369 2.3974 H 1 UNK 0.0524 @BOND 1 5 6 1 2 5 4 1 3 6 2 1 4 4 3 1 5 2 3 1 6 2 8 1 7 8 1 1 8 7 1 1 9 7 9 1 10 1 10 1 11 1 11 1 12 2 12 1 13 3 13 1 14 3 14 1 15 4 15 1 16 4 16 1 17 5 17 1 18 5 18 1 19 6 19 1 20 6 20 1 21 8 21 1 22 8 22 1 23 9 23 1 24 9 24 1 25 9 25 1 @MOLECULE FDBF02833 28 28 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.0320 0.2540 1.0460 C.3 1 UNK 0.0897 2 C1 -0.2370 0.3820 -0.7530 C.3 1 UNK -0.0194 3 N -2.4690 1.2450 -1.1450 N.4 1 UNK 0.2388 4 C2 -3.6620 1.9210 -0.6370 C.3 1 UNK -0.0314 5 C3 -4.3840 2.3410 -1.9090 C.3 1 UNK -0.0077 6 C4 -3.2940 2.4410 -2.9720 C.3 1 UNK -0.0077 7 C5 -2.0030 2.0780 -2.2530 C.3 1 UNK -0.0314 8 O -2.4510 -1.0220 0.5740 O.3 1 UNK -0.3774 9 C6 -1.4520 1.0660 -0.1190 C.3 1 UNK 0.0001 10 C7 -3.0420 -1.7910 1.6120 C.3 1 UNK 0.0367 11 H -2.8705 0.7738 1.4603 H 1 UNK 0.0616 12 H1 -1.2829 0.1268 1.7994 H 1 UNK 0.0616 13 H2 0.1313 0.9834 -1.5577 H 1 UNK 0.0285 14 H3 -0.5236 -0.5784 -1.1277 H 1 UNK 0.0285 15 H4 0.5301 0.2632 -0.0165 H 1 UNK 0.0285 16 H5 -2.6794 0.2956 -1.4527 H 1 UNK 0.2037 17 H6 -4.2637 1.2543 -0.0554 H 1 UNK 0.0814 18 H7 -3.4379 2.7419 0.0117 H 1 UNK 0.0814 19 H8 -5.1128 1.6083 -2.1864 H 1 UNK 0.0319 20 H9 -4.9083 3.2655 -1.7851 H 1 UNK 0.0319 21 H10 -3.4845 1.7551 -3.7708 H 1 UNK 0.0319 22 H11 -3.2486 3.4169 -3.4084 H 1 UNK 0.0319 23 H12 -1.5037 2.9532 -1.8930 H 1 UNK 0.0814 24 H13 -1.2929 1.5844 -2.8831 H 1 UNK 0.0814 25 H14 -1.1386 2.0089 0.2781 H 1 UNK 0.0871 26 H15 -3.3446 -2.7411 1.2239 H 1 UNK 0.0524 27 H16 -3.8964 -1.2742 1.9965 H 1 UNK 0.0524 28 H17 -2.3301 -1.9369 2.3974 H 1 UNK 0.0524 @BOND 1 6 7 1 2 6 5 1 3 7 3 1 4 5 4 1 5 3 4 1 6 3 9 1 7 2 9 1 8 9 1 1 9 8 1 1 10 8 10 1 11 1 11 1 12 1 12 1 13 2 13 1 14 2 14 1 15 2 15 1 16 3 16 1 17 4 17 1 18 4 18 1 19 5 19 1 20 5 20 1 21 6 21 1 22 6 22 1 23 7 23 1 24 7 24 1 25 9 25 1 26 10 26 1 27 10 27 1 28 10 28 1 @MOLECULE FDBF02835 26 26 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.0320 0.2540 1.0460 C.3 1 UNK -0.0639 2 C1 -0.2370 0.3820 -0.7530 C.3 1 UNK 0.0116 3 C2 1.4060 1.3260 0.8500 C.ar 1 UNK 0.0294 4 C3 1.3370 1.4560 2.2370 C.ar 1 UNK -0.0407 5 C4 1.9210 2.5560 2.8650 C.ar 1 UNK -0.0600 6 C5 2.5730 3.5270 2.1060 C.ar 1 UNK -0.0616 7 C6 2.6420 3.3970 0.7180 C.ar 1 UNK -0.0600 8 C7 2.0590 2.2970 0.0910 C.ar 1 UNK -0.0407 9 C8 1.2630 -1.1340 0.5510 C.3 1 UNK 0.0007 10 C9 -1.4520 1.0660 -0.1190 C.3 1 UNK -0.0401 11 N 0.8190 0.2210 0.2200 N.pl3 1 UNK -0.3330 12 H -2.8755 0.7698 1.4552 H 1 UNK 0.0230 13 H1 -1.2857 0.1337 1.8033 H 1 UNK 0.0230 14 H2 -2.3393 -0.7079 0.6922 H 1 UNK 0.0230 15 H3 0.1204 0.9809 -1.5645 H 1 UNK 0.0463 16 H4 -0.5302 -0.5839 -1.1080 H 1 UNK 0.0463 17 H5 0.8536 0.7379 2.7989 H 1 UNK 0.0636 18 H6 1.8705 2.6512 3.8914 H 1 UNK 0.0618 19 H7 3.0044 4.3415 2.5703 H 1 UNK 0.0618 20 H8 3.1247 4.1154 0.1559 H 1 UNK 0.0618 21 H9 2.1106 2.2010 -0.9352 H 1 UNK 0.0636 22 H10 0.7053 -1.8427 -0.0249 H 1 UNK 0.0428 23 H11 1.1037 -1.3169 1.5931 H 1 UNK 0.0428 24 H12 2.3045 -1.2328 0.3267 H 1 UNK 0.0428 25 H13 -2.2087 1.1857 -0.8660 H 1 UNK 0.0278 26 H14 -1.1324 2.0115 0.2668 H 1 UNK 0.0278 @BOND 1 2 10 1 2 2 11 1 3 10 1 1 4 8 7 ar 5 8 3 ar 6 11 9 1 7 11 3 1 8 7 6 ar 9 3 4 ar 10 6 5 ar 11 4 5 ar 12 1 12 1 13 1 13 1 14 1 14 1 15 2 15 1 16 2 16 1 17 4 17 1 18 5 18 1 19 6 19 1 20 7 20 1 21 8 21 1 22 9 22 1 23 9 23 1 24 9 24 1 25 10 25 1 26 10 26 1 @MOLECULE FDBF02836 18 17 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.0320 0.2540 1.0460 C.3 1 UNK 0.0521 2 C1 -0.2370 0.3820 -0.7530 C.3 1 UNK -0.0333 3 O -2.4510 -1.0220 0.5740 O.3 1 UNK -0.3828 4 C2 -1.4520 1.0660 -0.1190 C.3 1 UNK 0.0108 5 N 0.8190 0.2210 0.2200 N.4 1 UNK 0.2186 6 C3 -3.0420 -1.7910 1.6120 C.3 1 UNK 0.0364 7 H -2.8705 0.7738 1.4603 H 1 UNK 0.0561 8 H1 -1.2829 0.1268 1.7994 H 1 UNK 0.0561 9 H2 0.1204 0.9809 -1.5645 H 1 UNK 0.0814 10 H3 -0.5302 -0.5839 -1.1080 H 1 UNK 0.0814 11 H4 -2.2087 1.1857 -0.8660 H 1 UNK 0.0339 12 H5 -1.1324 2.0115 0.2668 H 1 UNK 0.0339 13 H6 1.1060 1.1370 0.5650 H 1 UNK 0.1994 14 H7 1.6157 -0.2428 -0.2165 H 1 UNK 0.1994 15 H8 0.4808 -0.3448 0.9984 H 1 UNK 0.1994 16 H9 -3.3446 -2.7411 1.2239 H 1 UNK 0.0523 17 H10 -3.8964 -1.2742 1.9965 H 1 UNK 0.0523 18 H11 -2.3301 -1.9369 2.3974 H 1 UNK 0.0523 @BOND 1 2 4 1 2 2 5 1 3 4 1 1 4 3 1 1 5 3 6 1 6 1 7 1 7 1 8 1 8 2 9 1 9 2 10 1 10 4 11 1 11 4 12 1 12 5 13 1 13 5 14 1 14 5 15 1 15 6 16 1 16 6 17 1 17 6 18 1 @MOLECULE FDBF02838 26 25 0 0 0 SMALL GASTEIGER @ATOM 1 C 5.6930 -0.7890 0.0170 C.3 1 UNK -0.0309 2 N 6.9420 0.0070 0.0270 N.4 1 UNK 0.2369 3 C1 7.0550 0.8650 -1.2420 C.3 1 UNK -0.0418 4 C2 6.9810 0.9480 1.2410 C.3 1 UNK -0.0418 5 C3 8.1740 -0.9070 0.0940 C.3 1 UNK -0.0418 6 C4 3.1430 -0.6390 -0.0040 C.3 1 UNK -0.0511 7 C5 4.4720 0.1220 0.0160 C.3 1 UNK -0.0127 8 C6 1.9530 0.3250 -0.0160 C.3 1 UNK -0.0651 9 H 5.6744 -1.4018 -0.8599 H 1 UNK 0.0815 10 H1 5.6666 -1.3975 0.8967 H 1 UNK 0.0815 11 H2 7.0302 0.2317 -2.1041 H 1 UNK 0.0778 12 H3 7.9769 1.4078 -1.2246 H 1 UNK 0.0778 13 H4 6.2366 1.5532 -1.2813 H 1 UNK 0.0778 14 H5 6.1304 1.5967 1.2169 H 1 UNK 0.0778 15 H6 7.8766 1.5328 1.2104 H 1 UNK 0.0778 16 H7 6.9632 0.3698 2.1412 H 1 UNK 0.0778 17 H8 8.1696 -1.5735 -0.7431 H 1 UNK 0.0778 18 H9 8.1488 -1.4737 1.0013 H 1 UNK 0.0778 19 H10 9.0622 -0.3107 0.0705 H 1 UNK 0.0778 20 H11 3.1048 -1.2516 -0.8804 H 1 UNK 0.0264 21 H12 3.0833 -1.2400 0.8793 H 1 UNK 0.0264 22 H13 4.5016 0.7292 0.8966 H 1 UNK 0.0317 23 H14 4.5147 0.7051 -0.8801 H 1 UNK 0.0317 24 H15 1.9969 0.9349 -0.8941 H 1 UNK 0.0230 25 H16 1.9899 0.9480 0.8531 H 1 UNK 0.0230 26 H17 1.0408 -0.2344 -0.0154 H 1 UNK 0.0230 @BOND 1 3 2 1 2 8 6 1 3 6 7 1 4 7 1 1 5 1 2 1 6 2 5 1 7 2 4 1 8 1 9 1 9 1 10 1 10 3 11 1 11 3 12 1 12 3 13 1 13 4 14 1 14 4 15 1 15 4 16 1 16 5 17 1 17 5 18 1 18 5 19 1 19 6 20 1 20 6 21 1 21 7 22 1 22 7 23 1 23 8 24 1 24 8 25 1 25 8 26 1 @MOLECULE FDBF02839 19 18 0 0 0 SMALL GASTEIGER @ATOM 1 O 9.6390 0.6520 -1.0310 O.3 1 UNK -0.4448 2 C 9.8860 1.4210 0.0380 C.2 1 UNK 0.3982 3 O1 10.6580 1.1240 0.9370 O.2 1 UNK -0.2267 4 N 9.1740 2.5620 -0.0060 N.am 1 UNK -0.2950 5 C1 10.3440 -0.6050 -1.0380 C.3 1 UNK 0.1068 6 C2 11.8700 -0.3930 -1.0830 C.3 1 UNK -0.0253 7 C3 9.9290 -1.3720 -2.3070 C.3 1 UNK -0.0253 8 C4 9.9710 -1.4760 0.1800 C.3 1 UNK -0.0253 9 H 8.5693 2.7360 -0.7632 H 1 UNK 0.1482 10 H1 9.2577 3.2228 0.7190 H 1 UNK 0.1482 11 H2 12.1213 0.2114 -1.9295 H 1 UNK 0.0268 12 H3 12.3596 -1.3410 -1.1637 H 1 UNK 0.0268 13 H4 12.1885 0.0978 -0.1871 H 1 UNK 0.0268 14 H5 10.1757 -0.7915 -3.1713 H 1 UNK 0.0268 15 H6 8.8743 -1.5510 -2.2867 H 1 UNK 0.0268 16 H7 10.4487 -2.3066 -2.3449 H 1 UNK 0.0268 17 H8 10.5132 -2.3975 0.1389 H 1 UNK 0.0268 18 H9 8.9206 -1.6792 0.1649 H 1 UNK 0.0268 19 H10 10.2206 -0.9552 1.0808 H 1 UNK 0.0268 @BOND 1 7 5 1 2 6 5 1 3 5 1 1 4 5 8 1 5 1 2 1 6 4 2 am 7 2 3 2 8 4 9 1 9 4 10 1 10 6 11 1 11 6 12 1 12 6 13 1 13 7 14 1 14 7 15 1 15 7 16 1 16 8 17 1 17 8 18 1 18 8 19 1 @MOLECULE FDBF02840 19 19 0 0 0 SMALL GASTEIGER @ATOM 1 O 9.6390 0.6520 -1.0310 O.co2 1 UNK -0.5318 2 C 9.8860 1.4210 0.0380 C.2 1 UNK 0.1252 3 O1 10.6580 1.1240 0.9370 O.co2 1 UNK -0.5318 4 N 9.1740 2.5620 -0.0060 N.am 1 UNK -0.3269 5 C1 9.3320 3.5210 1.0730 C.3 1 UNK 0.0354 6 C2 10.2160 4.6740 0.6120 C.ar 1 UNK -0.0304 7 C3 11.2860 5.0860 1.4100 C.ar 1 UNK -0.0571 8 C4 12.1090 6.1340 0.9880 C.ar 1 UNK -0.0615 9 C5 11.8600 6.7690 -0.2310 C.ar 1 UNK -0.0617 10 C6 10.7840 6.3630 -1.0250 C.ar 1 UNK -0.0615 11 C7 9.9620 5.3150 -0.6040 C.ar 1 UNK -0.0571 12 H 8.5593 2.7427 -0.7535 H 1 UNK 0.1475 13 H1 9.7862 3.0389 1.9134 H 1 UNK 0.0511 14 H2 8.3715 3.9012 1.3519 H 1 UNK 0.0511 15 H3 11.4688 4.6168 2.3108 H 1 UNK 0.0621 16 H4 12.9001 6.4384 1.5767 H 1 UNK 0.0618 17 H5 12.4712 7.5387 -0.5456 H 1 UNK 0.0618 18 H6 10.5968 6.8374 -1.9222 H 1 UNK 0.0618 19 H7 9.1678 5.0142 -1.1903 H 1 UNK 0.0621 @BOND 1 1 2 ar 2 10 11 ar 3 10 9 ar 4 11 6 ar 5 9 8 ar 6 4 2 am 7 4 5 1 8 2 3 ar 9 6 5 1 10 6 7 ar 11 8 7 ar 12 4 12 1 13 5 13 1 14 5 14 1 15 7 15 1 16 8 16 1 17 9 17 1 18 10 18 1 19 11 19 1 @MOLECULE FDBF02841 22 21 0 0 0 SMALL GASTEIGER @ATOM 1 O 9.6390 0.6520 -1.0310 O.3 1 UNK -0.4447 2 C 9.8860 1.4210 0.0380 C.2 1 UNK 0.4005 3 O1 10.6580 1.1240 0.9370 O.2 1 UNK -0.2265 4 N 9.1740 2.5620 -0.0060 N.am 1 UNK -0.2842 5 C1 9.3320 3.5210 1.0730 C.3 1 UNK 0.0032 6 C2 10.3440 -0.6050 -1.0380 C.3 1 UNK 0.1068 7 C3 11.8700 -0.3930 -1.0830 C.3 1 UNK -0.0253 8 C4 9.9290 -1.3720 -2.3070 C.3 1 UNK -0.0253 9 C5 9.9710 -1.4760 0.1800 C.3 1 UNK -0.0253 10 H 8.5593 2.7427 -0.7535 H 1 UNK 0.1517 11 H1 10.0383 3.1453 1.7836 H 1 UNK 0.0427 12 H2 8.3889 3.6747 1.5546 H 1 UNK 0.0427 13 H3 9.6852 4.4497 0.6759 H 1 UNK 0.0427 14 H4 12.1213 0.2114 -1.9295 H 1 UNK 0.0268 15 H5 12.3596 -1.3410 -1.1637 H 1 UNK 0.0268 16 H6 12.1885 0.0978 -0.1871 H 1 UNK 0.0268 17 H7 10.1757 -0.7915 -3.1713 H 1 UNK 0.0268 18 H8 8.8743 -1.5510 -2.2867 H 1 UNK 0.0268 19 H9 10.4487 -2.3066 -2.3449 H 1 UNK 0.0268 20 H10 10.5132 -2.3975 0.1389 H 1 UNK 0.0268 21 H11 8.9206 -1.6792 0.1649 H 1 UNK 0.0268 22 H12 10.2206 -0.9552 1.0808 H 1 UNK 0.0268 @BOND 1 8 6 1 2 7 6 1 3 6 1 1 4 6 9 1 5 1 2 1 6 4 2 am 7 4 5 1 8 2 3 2 9 4 10 1 10 5 11 1 11 5 12 1 12 5 13 1 13 7 14 1 14 7 15 1 15 7 16 1 16 8 17 1 17 8 18 1 18 8 19 1 19 9 20 1 20 9 21 1 21 9 22 1 @MOLECULE FDBF02842 29 30 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.6630 3.1920 -1.6350 O.3 1 UNK -0.4951 2 C -0.6740 4.2490 -2.5940 C.3 1 UNK 0.0788 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 0.2294 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 0.2507 7 O2 0.9030 -0.1860 1.6940 O.2 1 UNK -0.2698 8 C3 1.8910 1.2240 0.1140 C.ar 1 UNK 0.0447 9 C4 3.0740 1.7680 -0.4020 C.ar 1 UNK -0.0206 10 C5 4.4240 1.2770 0.0970 C.3 1 UNK 0.0673 11 C6 2.9610 2.8250 -1.3240 C.ar 1 UNK -0.0534 12 C7 1.7150 3.3010 -1.7380 C.ar 1 UNK -0.0196 13 C8 0.5520 2.7380 -1.2260 C.ar 1 UNK 0.1208 14 C9 0.6370 1.7040 -0.2980 C.ar 1 UNK -0.0075 15 C10 4.8550 2.1540 1.2900 C.3 1 UNK -0.0474 16 C11 5.5230 1.3470 -0.9870 C.3 1 UNK -0.0474 17 H -1.6855 4.5086 -2.8271 H 1 UNK 0.0660 18 H1 -0.1739 3.9284 -3.4840 H 1 UNK 0.0660 19 H2 -0.1708 5.1025 -2.1899 H 1 UNK 0.0660 20 H3 3.2084 -1.2707 1.9043 H 1 UNK 0.1578 21 H4 3.8178 3.2580 -1.7026 H 1 UNK 0.0622 22 H5 1.6579 4.0702 -2.4236 H 1 UNK 0.0654 23 H6 -0.2248 1.2884 0.0888 H 1 UNK 0.0662 24 H7 4.9153 3.1758 0.9781 H 1 UNK 0.0243 25 H8 5.8125 1.8315 1.6422 H 1 UNK 0.0243 26 H9 4.1363 2.0632 2.0774 H 1 UNK 0.0243 27 H10 5.2385 0.7427 -1.8229 H 1 UNK 0.0243 28 H11 6.4457 0.9857 -0.5833 H 1 UNK 0.0243 29 H12 5.6458 2.3611 -1.3054 H 1 UNK 0.0243 @BOND 1 2 1 1 2 12 11 ar 3 12 13 ar 4 1 13 1 5 11 9 ar 6 13 14 ar 7 16 10 1 8 9 10 1 9 9 8 ar 10 14 8 ar 11 10 4 1 12 10 15 1 13 8 6 1 14 3 4 2 15 4 5 am 16 6 5 am 17 6 7 2 18 2 17 1 19 2 18 1 20 2 19 1 21 5 20 1 22 11 21 1 23 12 22 1 24 14 23 1 25 15 24 1 26 15 25 1 27 15 26 1 28 16 27 1 29 16 28 1 30 16 29 1 @MOLECULE FDBF02843 28 29 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 0.2318 3 N 3.1710 -0.5170 1.2720 N.am 1 UNK -0.2406 4 C1 1.9360 0.1290 1.1060 C.2 1 UNK 0.2529 5 O1 0.9030 -0.1860 1.6940 O.2 1 UNK -0.2696 6 C2 1.8910 1.2240 0.1140 C.ar 1 UNK 0.0414 7 C3 3.0740 1.7680 -0.4020 C.ar 1 UNK -0.0208 8 C4 4.4240 1.2770 0.0970 C.3 1 UNK 0.0675 9 C5 2.9610 2.8250 -1.3240 C.ar 1 UNK -0.0569 10 C6 1.7150 3.3010 -1.7380 C.ar 1 UNK -0.0614 11 C7 0.5520 2.7380 -1.2260 C.ar 1 UNK -0.0610 12 C8 0.6370 1.7040 -0.2980 C.ar 1 UNK -0.0493 13 C9 4.8550 2.1540 1.2900 C.3 1 UNK -0.0474 14 C10 5.5230 1.3470 -0.9870 C.3 1 UNK -0.0474 15 C11 3.1800 -1.7340 2.0760 C.3 1 UNK 0.0112 16 H 3.8178 3.2580 -1.7026 H 1 UNK 0.0621 17 H1 1.6579 4.0702 -2.4236 H 1 UNK 0.0618 18 H2 -0.3703 3.0850 -1.5324 H 1 UNK 0.0618 19 H3 -0.2248 1.2884 0.0888 H 1 UNK 0.0625 20 H4 4.9153 3.1758 0.9781 H 1 UNK 0.0243 21 H5 5.8125 1.8315 1.6422 H 1 UNK 0.0243 22 H6 4.1363 2.0632 2.0774 H 1 UNK 0.0243 23 H7 5.2385 0.7427 -1.8229 H 1 UNK 0.0243 24 H8 6.4457 0.9857 -0.5833 H 1 UNK 0.0243 25 H9 5.6458 2.3611 -1.3054 H 1 UNK 0.0243 26 H10 4.1756 -2.1232 2.1227 H 1 UNK 0.0433 27 H11 2.5335 -2.4608 1.6302 H 1 UNK 0.0433 28 H12 2.8376 -1.5108 3.0648 H 1 UNK 0.0433 @BOND 1 10 9 ar 2 10 11 ar 3 9 7 ar 4 11 12 ar 5 14 8 1 6 7 8 1 7 7 6 ar 8 12 6 ar 9 8 2 1 10 8 13 1 11 6 4 1 12 1 2 2 13 2 3 am 14 4 3 am 15 4 5 2 16 3 15 1 17 9 16 1 18 10 17 1 19 11 18 1 20 12 19 1 21 13 20 1 22 13 21 1 23 13 22 1 24 14 23 1 25 14 24 1 26 14 25 1 27 15 26 1 28 15 27 1 29 15 28 1 @MOLECULE FDBF02844 31 32 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 0.2320 3 N 3.1710 -0.5170 1.2720 N.am 1 UNK -0.2377 4 C1 1.9360 0.1290 1.1060 C.2 1 UNK 0.2531 5 O1 0.9030 -0.1860 1.6940 O.2 1 UNK -0.2696 6 C2 1.8910 1.2240 0.1140 C.ar 1 UNK 0.0414 7 C3 3.0740 1.7680 -0.4020 C.ar 1 UNK -0.0208 8 C4 4.4240 1.2770 0.0970 C.3 1 UNK 0.0675 9 C5 2.9610 2.8250 -1.3240 C.ar 1 UNK -0.0569 10 C6 1.7150 3.3010 -1.7380 C.ar 1 UNK -0.0614 11 C7 0.5520 2.7380 -1.2260 C.ar 1 UNK -0.0610 12 C8 0.6370 1.7040 -0.2980 C.ar 1 UNK -0.0493 13 C9 4.8550 2.1540 1.2900 C.3 1 UNK -0.0474 14 C10 5.5230 1.3470 -0.9870 C.3 1 UNK -0.0474 15 C11 2.9540 -2.9910 1.2410 C.3 1 UNK -0.0488 16 C12 3.1800 -1.7340 2.0760 C.3 1 UNK 0.0198 17 H 3.8178 3.2580 -1.7026 H 1 UNK 0.0621 18 H1 1.6579 4.0702 -2.4236 H 1 UNK 0.0618 19 H2 -0.3703 3.0850 -1.5324 H 1 UNK 0.0618 20 H3 -0.2248 1.2884 0.0888 H 1 UNK 0.0625 21 H4 4.9153 3.1758 0.9781 H 1 UNK 0.0243 22 H5 5.8125 1.8315 1.6422 H 1 UNK 0.0243 23 H6 4.1363 2.0632 2.0774 H 1 UNK 0.0243 24 H7 5.2385 0.7427 -1.8229 H 1 UNK 0.0243 25 H8 6.4457 0.9857 -0.5833 H 1 UNK 0.0243 26 H9 5.6458 2.3611 -1.3054 H 1 UNK 0.0243 27 H10 2.9702 -3.8503 1.8784 H 1 UNK 0.0245 28 H11 3.7286 -3.0762 0.5078 H 1 UNK 0.0245 29 H12 2.0047 -2.9280 0.7513 H 1 UNK 0.0245 30 H13 4.1279 -1.8140 2.5660 H 1 UNK 0.0467 31 H14 2.3767 -1.6635 2.7793 H 1 UNK 0.0467 @BOND 1 10 9 ar 2 10 11 ar 3 9 7 ar 4 11 12 ar 5 14 8 1 6 7 8 1 7 7 6 ar 8 12 6 ar 9 8 2 1 10 8 13 1 11 6 4 1 12 1 2 2 13 2 3 am 14 4 3 am 15 4 5 2 16 15 16 1 17 3 16 1 18 9 17 1 19 10 18 1 20 11 19 1 21 12 20 1 22 13 21 1 23 13 22 1 24 13 23 1 25 14 24 1 26 14 25 1 27 14 26 1 28 15 27 1 29 15 28 1 30 15 29 1 31 16 30 1 32 16 31 1 @MOLECULE FDBF02845 32 33 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.6630 3.1920 -1.6350 O.3 1 UNK -0.4951 2 C -0.6740 4.2490 -2.5940 C.3 1 UNK 0.0788 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 0.2318 5 N 3.1710 -0.5170 1.2720 N.am 1 UNK -0.2405 6 C2 1.9360 0.1290 1.1060 C.2 1 UNK 0.2530 7 O2 0.9030 -0.1860 1.6940 O.2 1 UNK -0.2696 8 C3 1.8910 1.2240 0.1140 C.ar 1 UNK 0.0449 9 C4 3.0740 1.7680 -0.4020 C.ar 1 UNK -0.0206 10 C5 4.4240 1.2770 0.0970 C.3 1 UNK 0.0675 11 C6 2.9610 2.8250 -1.3240 C.ar 1 UNK -0.0534 12 C7 1.7150 3.3010 -1.7380 C.ar 1 UNK -0.0196 13 C8 0.5520 2.7380 -1.2260 C.ar 1 UNK 0.1208 14 C9 0.6370 1.7040 -0.2980 C.ar 1 UNK -0.0075 15 C10 4.8550 2.1540 1.2900 C.3 1 UNK -0.0474 16 C11 5.5230 1.3470 -0.9870 C.3 1 UNK -0.0474 17 C12 3.1800 -1.7340 2.0760 C.3 1 UNK 0.0112 18 H -1.6855 4.5086 -2.8271 H 1 UNK 0.0660 19 H1 -0.1739 3.9284 -3.4840 H 1 UNK 0.0660 20 H2 -0.1708 5.1025 -2.1899 H 1 UNK 0.0660 21 H3 3.8178 3.2580 -1.7026 H 1 UNK 0.0622 22 H4 1.6579 4.0702 -2.4236 H 1 UNK 0.0654 23 H5 -0.2248 1.2884 0.0888 H 1 UNK 0.0662 24 H6 4.9153 3.1758 0.9781 H 1 UNK 0.0243 25 H7 5.8125 1.8315 1.6422 H 1 UNK 0.0243 26 H8 4.1363 2.0632 2.0774 H 1 UNK 0.0243 27 H9 5.2385 0.7427 -1.8229 H 1 UNK 0.0243 28 H10 6.4457 0.9857 -0.5833 H 1 UNK 0.0243 29 H11 5.6458 2.3611 -1.3054 H 1 UNK 0.0243 30 H12 4.1756 -2.1232 2.1227 H 1 UNK 0.0433 31 H13 2.5335 -2.4608 1.6302 H 1 UNK 0.0433 32 H14 2.8376 -1.5108 3.0648 H 1 UNK 0.0433 @BOND 1 2 1 1 2 12 11 ar 3 12 13 ar 4 1 13 1 5 11 9 ar 6 13 14 ar 7 16 10 1 8 9 10 1 9 9 8 ar 10 14 8 ar 11 10 4 1 12 10 15 1 13 8 6 1 14 3 4 2 15 4 5 am 16 6 5 am 17 6 7 2 18 5 17 1 19 2 18 1 20 2 19 1 21 2 20 1 22 11 21 1 23 12 22 1 24 14 23 1 25 15 24 1 26 15 25 1 27 15 26 1 28 16 27 1 29 16 28 1 30 16 29 1 31 17 30 1 32 17 31 1 33 17 32 1 @MOLECULE FDBF02846 35 36 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.6630 3.1920 -1.6350 O.3 1 UNK -0.4951 2 C -0.6740 4.2490 -2.5940 C.3 1 UNK 0.0788 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 0.2320 5 N 3.1710 -0.5170 1.2720 N.am 1 UNK -0.2377 6 C2 1.9360 0.1290 1.1060 C.2 1 UNK 0.2533 7 O2 0.9030 -0.1860 1.6940 O.2 1 UNK -0.2696 8 C3 1.8910 1.2240 0.1140 C.ar 1 UNK 0.0449 9 C4 3.0740 1.7680 -0.4020 C.ar 1 UNK -0.0206 10 C5 4.4240 1.2770 0.0970 C.3 1 UNK 0.0675 11 C6 2.9610 2.8250 -1.3240 C.ar 1 UNK -0.0534 12 C7 1.7150 3.3010 -1.7380 C.ar 1 UNK -0.0196 13 C8 0.5520 2.7380 -1.2260 C.ar 1 UNK 0.1208 14 C9 0.6370 1.7040 -0.2980 C.ar 1 UNK -0.0075 15 C10 4.8550 2.1540 1.2900 C.3 1 UNK -0.0474 16 C11 5.5230 1.3470 -0.9870 C.3 1 UNK -0.0474 17 C12 2.9540 -2.9910 1.2410 C.3 1 UNK -0.0488 18 C13 3.1800 -1.7340 2.0760 C.3 1 UNK 0.0198 19 H -1.6855 4.5086 -2.8271 H 1 UNK 0.0660 20 H1 -0.1739 3.9284 -3.4840 H 1 UNK 0.0660 21 H2 -0.1708 5.1025 -2.1899 H 1 UNK 0.0660 22 H3 3.8178 3.2580 -1.7026 H 1 UNK 0.0622 23 H4 1.6579 4.0702 -2.4236 H 1 UNK 0.0654 24 H5 -0.2248 1.2884 0.0888 H 1 UNK 0.0662 25 H6 4.9153 3.1758 0.9781 H 1 UNK 0.0243 26 H7 5.8125 1.8315 1.6422 H 1 UNK 0.0243 27 H8 4.1363 2.0632 2.0774 H 1 UNK 0.0243 28 H9 5.2385 0.7427 -1.8229 H 1 UNK 0.0243 29 H10 6.4457 0.9857 -0.5833 H 1 UNK 0.0243 30 H11 5.6458 2.3611 -1.3054 H 1 UNK 0.0243 31 H12 2.9702 -3.8503 1.8784 H 1 UNK 0.0245 32 H13 3.7286 -3.0762 0.5078 H 1 UNK 0.0245 33 H14 2.0047 -2.9280 0.7513 H 1 UNK 0.0245 34 H15 4.1279 -1.8140 2.5660 H 1 UNK 0.0467 35 H16 2.3767 -1.6635 2.7793 H 1 UNK 0.0467 @BOND 1 2 1 1 2 12 11 ar 3 12 13 ar 4 1 13 1 5 11 9 ar 6 13 14 ar 7 16 10 1 8 9 10 1 9 9 8 ar 10 14 8 ar 11 10 4 1 12 10 15 1 13 8 6 1 14 3 4 2 15 4 5 am 16 6 5 am 17 6 7 2 18 17 18 1 19 5 18 1 20 2 19 1 21 2 20 1 22 2 21 1 23 11 22 1 24 12 23 1 25 14 24 1 26 15 25 1 27 15 26 1 28 15 27 1 29 16 28 1 30 16 29 1 31 16 30 1 32 17 31 1 33 17 32 1 34 17 33 1 35 18 34 1 36 18 35 1 @MOLECULE FDBF02847 25 26 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 0.2294 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 0.2506 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 0.0412 7 C3 3.0740 1.7680 -0.4020 C.ar 1 UNK -0.0208 8 C4 4.4240 1.2770 0.0970 C.3 1 UNK 0.0673 9 C5 2.9610 2.8250 -1.3240 C.ar 1 UNK -0.0569 10 C6 1.7150 3.3010 -1.7380 C.ar 1 UNK -0.0614 11 C7 0.5520 2.7380 -1.2260 C.ar 1 UNK -0.0610 12 C8 0.6370 1.7040 -0.2980 C.ar 1 UNK -0.0493 13 C9 4.8550 2.1540 1.2900 C.3 1 UNK -0.0474 14 C10 5.5230 1.3470 -0.9870 C.3 1 UNK -0.0474 15 H 3.2084 -1.2707 1.9043 H 1 UNK 0.1578 16 H1 3.8178 3.2580 -1.7026 H 1 UNK 0.0621 17 H2 1.6579 4.0702 -2.4236 H 1 UNK 0.0618 18 H3 -0.3703 3.0850 -1.5324 H 1 UNK 0.0618 19 H4 -0.2248 1.2884 0.0888 H 1 UNK 0.0625 20 H5 4.1033 2.1161 2.0505 H 1 UNK 0.0243 21 H6 4.9805 3.1649 0.9626 H 1 UNK 0.0243 22 H7 5.7803 1.7895 1.6847 H 1 UNK 0.0243 23 H8 5.2385 0.7427 -1.8229 H 1 UNK 0.0243 24 H9 6.4457 0.9857 -0.5833 H 1 UNK 0.0243 25 H10 5.6458 2.3611 -1.3054 H 1 UNK 0.0243 @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 ar 8 6 12 ar 9 7 8 1 10 7 9 ar 11 8 13 1 12 8 14 1 13 9 10 ar 14 10 11 ar 15 11 12 ar 16 3 15 1 17 9 16 1 18 10 17 1 19 11 18 1 20 12 19 1 21 13 20 1 22 13 21 1 23 13 22 1 24 14 23 1 25 14 24 1 26 14 25 1 @MOLECULE FDBF02848 29 30 0 0 0 SMALL GASTEIGER @ATOM 1 O -1.0580 2.9660 0.1290 O.2 1 UNK -0.2759 2 C -1.0320 1.7630 0.3960 C.2 1 UNK 0.2125 3 N -1.9440 0.8430 -0.0870 N.am 1 UNK -0.3012 4 C1 -3.0380 1.2250 -0.9730 C.3 1 UNK 0.0178 5 C2 -3.9770 0.0180 -0.9690 C.3 1 UNK -0.0210 6 C3 -2.9970 -1.1530 -0.7870 C.3 1 UNK -0.0210 7 C4 -1.9690 -0.5910 0.1980 C.3 1 UNK 0.0178 8 C5 -3.6500 -2.4620 -0.3550 C.3 1 UNK -0.0485 9 C6 -4.6780 -2.2980 0.7600 C.3 1 UNK -0.0527 10 C7 -5.6980 -1.2160 0.4230 C.3 1 UNK -0.0527 11 C8 -5.0130 0.1190 0.1600 C.3 1 UNK -0.0485 12 C9 0.0420 1.2040 1.2960 C.3 1 UNK 0.0124 13 H -3.5389 2.0945 -0.6015 H 1 UNK 0.0467 14 H1 -2.6965 1.4702 -1.9570 H 1 UNK 0.0467 15 H2 -4.5748 -0.0790 -1.8511 H 1 UNK 0.0319 16 H3 -2.5483 -1.4612 -1.7082 H 1 UNK 0.0319 17 H4 -1.0064 -1.0276 0.0318 H 1 UNK 0.0467 18 H5 -2.2203 -0.8016 1.2165 H 1 UNK 0.0467 19 H6 -2.8830 -3.1246 -0.0121 H 1 UNK 0.0269 20 H7 -4.1720 -2.8460 -1.2065 H 1 UNK 0.0269 21 H8 -4.1715 -2.0294 1.6635 H 1 UNK 0.0265 22 H9 -5.1981 -3.2257 0.8770 H 1 UNK 0.0265 23 H10 -6.2418 -1.5081 -0.4510 H 1 UNK 0.0265 24 H11 -6.3597 -1.1007 1.2559 H 1 UNK 0.0265 25 H12 -5.7544 0.8402 -0.1142 H 1 UNK 0.0269 26 H13 -4.5024 0.4116 1.0536 H 1 UNK 0.0269 27 H14 -0.1006 0.1496 1.4092 H 1 UNK 0.0323 28 H15 -0.0143 1.6764 2.2544 H 1 UNK 0.0323 29 H16 1.0026 1.3895 0.8628 H 1 UNK 0.0323 @BOND 1 4 5 1 2 4 3 1 3 5 6 1 4 5 11 1 5 6 8 1 6 6 7 1 7 8 9 1 8 3 7 1 9 3 2 am 10 1 2 2 11 11 10 1 12 2 12 1 13 10 9 1 14 4 13 1 15 4 14 1 16 5 15 1 17 6 16 1 18 7 17 1 19 7 18 1 20 8 19 1 21 8 20 1 22 9 21 1 23 9 22 1 24 10 23 1 25 10 24 1 26 11 25 1 27 11 26 1 28 12 27 1 29 12 28 1 30 12 29 1 @MOLECULE FDBF02849 23 23 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.3650 -0.6280 0.6200 C.ar 1 UNK -0.0468 2 C1 3.1440 -1.9870 0.4700 C.ar 1 UNK -0.0586 3 C2 4.0780 -2.7590 -0.2210 C.ar 1 UNK -0.0615 4 C3 5.2200 -2.1600 -0.7520 C.ar 1 UNK -0.0617 5 C4 5.4280 -0.7900 -0.5920 C.ar 1 UNK -0.0615 6 C5 4.4940 -0.0190 0.0990 C.ar 1 UNK -0.0586 7 C6 1.2520 0.7910 0.4580 C.3 1 UNK -0.0003 8 O 1.7340 1.8700 -1.6280 O.co2 1 UNK -0.5495 9 C7 1.7760 2.0170 -0.2790 C.2 1 UNK 0.0449 10 O1 2.1700 3.0420 0.2640 O.co2 1 UNK -0.5495 11 C8 2.3530 0.2080 1.3690 C.3 1 UNK -0.0200 12 C9 0.0420 1.2040 1.2960 C.3 1 UNK -0.0570 13 H 2.2969 -2.4241 0.8655 H 1 UNK 0.0620 14 H1 3.9240 -3.7726 -0.3392 H 1 UNK 0.0618 15 H2 5.9114 -2.7305 -1.2635 H 1 UNK 0.0618 16 H3 6.2732 -0.3470 -0.9851 H 1 UNK 0.0618 17 H4 4.6427 0.9949 0.2208 H 1 UNK 0.0620 18 H5 0.9655 0.0395 -0.2477 H 1 UNK 0.0361 19 H6 1.8892 -0.4054 2.1130 H 1 UNK 0.0319 20 H7 2.8795 1.0339 1.7998 H 1 UNK 0.0319 21 H8 0.3349 1.9553 1.9993 H 1 UNK 0.0236 22 H9 -0.3358 0.3517 1.8211 H 1 UNK 0.0236 23 H10 -0.7200 1.5941 0.6541 H 1 UNK 0.0236 @BOND 1 8 9 ar 2 4 5 ar 3 4 3 ar 4 5 6 ar 5 9 10 ar 6 9 7 1 7 3 2 ar 8 6 1 ar 9 7 12 1 10 7 11 1 11 2 1 ar 12 1 11 1 13 2 13 1 14 3 14 1 15 4 15 1 16 5 16 1 17 6 17 1 18 7 18 1 19 11 19 1 20 11 20 1 21 12 21 1 22 12 22 1 23 12 23 1 @MOLECULE FDBF02850 26 27 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 0.2025 3 N -1.9440 0.8430 -0.0870 N.am 1 UNK -0.3035 4 C1 -3.0380 1.2250 -0.9730 C.3 1 UNK 0.0176 5 C2 -3.9770 0.0180 -0.9690 C.3 1 UNK -0.0210 6 C3 -2.9970 -1.1530 -0.7870 C.3 1 UNK -0.0210 7 C4 -1.9690 -0.5910 0.1980 C.3 1 UNK 0.0176 8 C5 -3.6500 -2.4620 -0.3550 C.3 1 UNK -0.0485 9 C6 -4.6780 -2.2980 0.7600 C.3 1 UNK -0.0527 10 C7 -5.6980 -1.2160 0.4230 C.3 1 UNK -0.0527 11 C8 -5.0130 0.1190 0.1600 C.3 1 UNK -0.0485 12 H -0.2832 1.4214 1.0186 H 1 UNK 0.1253 13 H1 -2.6745 1.4175 -1.9608 H 1 UNK 0.0467 14 H2 -3.5270 2.1206 -0.6511 H 1 UNK 0.0467 15 H3 -4.5748 -0.0790 -1.8511 H 1 UNK 0.0319 16 H4 -2.5483 -1.4612 -1.7082 H 1 UNK 0.0319 17 H5 -2.2731 -0.7718 1.2078 H 1 UNK 0.0467 18 H6 -1.0069 -1.0467 0.0900 H 1 UNK 0.0467 19 H7 -2.8830 -3.1246 -0.0121 H 1 UNK 0.0269 20 H8 -4.1720 -2.8460 -1.2065 H 1 UNK 0.0269 21 H9 -4.1715 -2.0294 1.6635 H 1 UNK 0.0265 22 H10 -5.1981 -3.2257 0.8770 H 1 UNK 0.0265 23 H11 -6.3751 -1.1058 1.2442 H 1 UNK 0.0265 24 H12 -6.2247 -1.5083 -0.4613 H 1 UNK 0.0265 25 H13 -5.7544 0.8402 -0.1142 H 1 UNK 0.0269 26 H14 -4.5024 0.4116 1.0536 H 1 UNK 0.0269 @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 11 1 8 6 7 1 9 6 8 1 10 8 9 1 11 9 10 1 12 10 11 1 13 2 12 1 14 4 13 1 15 4 14 1 16 5 15 1 17 6 16 1 18 7 17 1 19 7 18 1 20 8 19 1 21 8 20 1 22 9 21 1 23 9 22 1 24 10 23 1 25 10 24 1 26 11 25 1 27 11 26 1 @MOLECULE FDBF02852 28 29 0 0 0 SMALL GASTEIGER @ATOM 1 N -3.7480 2.0070 -0.1940 N.ar 1 UNK -0.2177 2 C -3.9410 0.6590 -0.0820 C.ar 1 UNK 0.1251 3 C1 -2.8650 -0.2160 0.0740 C.ar 1 UNK -0.0035 4 C2 -1.6040 0.3450 0.1100 C.ar 1 UNK 0.0329 5 N1 -1.3700 1.6690 0.0020 N.ar 1 UNK -0.2405 6 C3 -2.4710 2.4310 -0.1450 C.ar 1 UNK 0.1280 7 C4 -2.2520 3.9010 -0.2670 C.3 1 UNK -0.0046 8 N2 -7.9370 -0.7640 -0.3780 N.4 1 UNK 0.2292 9 C5 -6.8240 -1.6470 -0.7460 C.3 1 UNK -0.0175 10 C6 -5.5940 -0.8380 -1.1640 C.3 1 UNK 0.0537 11 N3 -5.2360 0.1300 -0.1230 N.pl3 1 UNK -0.3050 12 C7 -6.3380 0.9640 0.3750 C.3 1 UNK 0.0537 13 C8 -7.5430 0.0960 0.7450 C.3 1 UNK -0.0175 14 H -3.0054 -1.2349 0.1585 H 1 UNK 0.0667 15 H1 -0.7944 -0.2844 0.2261 H 1 UNK 0.0831 16 H2 -3.1951 4.3941 -0.3780 H 1 UNK 0.0308 17 H3 -1.6420 4.1009 -1.1231 H 1 UNK 0.0308 18 H4 -1.7617 4.2628 0.6126 H 1 UNK 0.0308 19 H5 -8.7410 -1.3292 -0.1052 H 1 UNK 0.2015 20 H6 -8.1811 -0.1804 -1.1781 H 1 UNK 0.2015 21 H7 -6.5707 -2.2589 0.0944 H 1 UNK 0.0829 22 H8 -7.1298 -2.2525 -1.5735 H 1 UNK 0.0829 23 H9 -5.8091 -0.3146 -2.0721 H 1 UNK 0.0517 24 H10 -4.7728 -1.5084 -1.3093 H 1 UNK 0.0517 25 H11 -6.6252 1.6590 -0.3862 H 1 UNK 0.0517 26 H12 -6.0081 1.4878 1.2477 H 1 UNK 0.0517 27 H13 -7.2876 -0.5181 1.5832 H 1 UNK 0.0829 28 H14 -8.3640 0.7381 0.9869 H 1 UNK 0.0829 @BOND 1 10 9 1 2 10 11 1 3 9 8 1 4 8 13 1 5 7 6 1 6 1 6 ar 7 1 2 ar 8 6 5 ar 9 11 2 1 10 11 12 1 11 2 3 ar 12 5 4 ar 13 3 4 ar 14 12 13 1 15 3 14 1 16 4 15 1 17 7 16 1 18 7 17 1 19 7 18 1 20 8 19 1 21 8 20 1 22 9 21 1 23 9 22 1 24 10 23 1 25 10 24 1 26 12 25 1 27 12 26 1 28 13 27 1 29 13 28 1 @MOLECULE FDBF02853 19 19 0 0 0 SMALL GASTEIGER @ATOM 1 Cl 6.7400 -0.1410 -2.7240 Cl 1 UNK -0.0816 2 C 7.6160 -0.1540 -1.2350 C.ar 1 UNK 0.0624 3 C1 6.9870 -0.0400 -0.0050 C.ar 1 UNK 0.0546 4 C2 7.7120 -0.0530 1.1770 C.ar 1 UNK -0.0278 5 C3 9.1000 -0.1820 1.1280 C.ar 1 UNK -0.0570 6 C4 9.7460 -0.2970 -0.1030 C.ar 1 UNK -0.0600 7 C5 9.0040 -0.2830 -1.2840 C.ar 1 UNK -0.0416 8 C6 7.0500 0.0690 2.5120 C.3 1 UNK -0.0379 9 O 4.8910 -2.1260 0.1850 O.2 1 UNK -0.2792 10 C7 4.5810 -0.9100 0.1510 C.2 1 UNK 0.2042 11 N 5.5770 0.0920 0.0600 N.am 1 UNK -0.2867 12 H 9.6487 -0.1924 2.0020 H 1 UNK 0.0621 13 H1 10.7729 -0.3924 -0.1399 H 1 UNK 0.0618 14 H2 9.4822 -0.3681 -2.1945 H 1 UNK 0.0633 15 H3 5.9922 0.1594 2.3786 H 1 UNK 0.0278 16 H4 7.4214 0.9366 3.0163 H 1 UNK 0.0278 17 H5 7.2627 -0.8017 3.0965 H 1 UNK 0.0278 18 H6 3.5865 -0.6370 0.1899 H 1 UNK 0.1255 19 H7 5.2408 1.0171 0.0387 H 1 UNK 0.1546 @BOND 1 1 2 1 2 7 2 ar 3 7 6 ar 4 2 3 ar 5 6 5 ar 6 3 11 1 7 3 4 ar 8 11 10 am 9 10 9 2 10 5 4 ar 11 4 8 1 12 5 12 1 13 6 13 1 14 7 14 1 15 8 15 1 16 8 16 1 17 8 17 1 18 10 18 1 19 11 19 1 @MOLECULE FDBF02854 15 15 0 0 0 SMALL GASTEIGER @ATOM 1 Cl 6.7400 -0.1410 -2.7240 Cl 1 UNK -0.0835 2 C 7.6160 -0.1540 -1.2350 C.ar 1 UNK 0.0412 3 C1 6.9870 -0.0400 -0.0050 C.ar 1 UNK -0.0405 4 C2 7.7120 -0.0530 1.1770 C.ar 1 UNK -0.0491 5 C3 9.1000 -0.1820 1.1280 C.ar 1 UNK -0.0588 6 C4 9.7460 -0.2970 -0.1030 C.ar 1 UNK -0.0601 7 C5 9.0040 -0.2830 -1.2840 C.ar 1 UNK -0.0434 8 C6 7.0500 0.0690 2.5120 C.3 1 UNK -0.0397 9 H 5.9602 0.0563 0.0317 H 1 UNK 0.0635 10 H1 9.6487 -0.1924 2.0020 H 1 UNK 0.0620 11 H2 10.7729 -0.3924 -0.1399 H 1 UNK 0.0618 12 H3 9.4822 -0.3681 -2.1945 H 1 UNK 0.0632 13 H4 5.9922 0.1594 2.3786 H 1 UNK 0.0278 14 H5 7.4214 0.9366 3.0163 H 1 UNK 0.0278 15 H6 7.2627 -0.8017 3.0965 H 1 UNK 0.0278 @BOND 1 1 2 1 2 2 3 ar 3 2 7 ar 4 3 4 ar 5 4 5 ar 6 4 8 1 7 5 6 ar 8 6 7 ar 9 3 9 1 10 5 10 1 11 6 11 1 12 7 12 1 13 8 13 1 14 8 14 1 15 8 15 1 @MOLECULE FDBF02855 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 N -3.7480 2.0070 -0.1940 N.ar 1 UNK -0.2406 2 C -3.9410 0.6590 -0.0820 C.ar 1 UNK 0.0310 3 C1 -2.8650 -0.2160 0.0740 C.ar 1 UNK -0.0254 4 C2 -1.6040 0.3450 0.1100 C.ar 1 UNK 0.0310 5 N1 -1.3700 1.6690 0.0020 N.ar 1 UNK -0.2406 6 C3 -2.4710 2.4310 -0.1450 C.ar 1 UNK 0.1259 7 C4 -2.2520 3.9010 -0.2670 C.3 1 UNK -0.0046 8 H -4.9007 0.2807 -0.1134 H 1 UNK 0.0830 9 H1 -3.0054 -1.2349 0.1585 H 1 UNK 0.0648 10 H2 -0.7944 -0.2844 0.2261 H 1 UNK 0.0830 11 H3 -3.1951 4.3941 -0.3780 H 1 UNK 0.0308 12 H4 -1.6420 4.1009 -1.1231 H 1 UNK 0.0308 13 H5 -1.7617 4.2628 0.6126 H 1 UNK 0.0308 @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 2 8 1 9 3 9 1 10 4 10 1 11 7 11 1 12 7 12 1 13 7 13 1 @MOLECULE FDBF02857 25 25 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.2810 2.0150 -0.1270 C.3 1 UNK -0.0094 2 C1 2.6070 0.6380 0.4720 C.3 1 UNK 0.0240 3 C2 4.1150 0.4100 0.5110 C.3 1 UNK -0.0463 4 O 1.7070 -1.9150 1.4820 O.2 1 UNK -0.2795 5 C3 1.5730 -1.6230 0.2950 C.2 1 UNK 0.2002 6 N 1.9740 -0.4240 -0.2770 N.am 1 UNK -0.3150 7 C4 0.7980 2.2940 -0.1940 C.ar 1 UNK -0.0456 8 C5 0.0890 1.9280 -1.3260 C.ar 1 UNK -0.0585 9 C6 -1.2800 2.1850 -1.3870 C.ar 1 UNK -0.0615 10 C7 -1.9230 2.8040 -0.3150 C.ar 1 UNK -0.0617 11 C8 -1.1950 3.1660 0.8190 C.ar 1 UNK -0.0615 12 C9 0.1740 2.9090 0.8800 C.ar 1 UNK -0.0585 13 H 2.7425 2.7676 0.4776 H 1 UNK 0.0331 14 H1 2.6537 2.0238 -1.1299 H 1 UNK 0.0331 15 H2 2.2239 0.6244 1.4710 H 1 UNK 0.0498 16 H3 4.5035 0.4226 -0.4859 H 1 UNK 0.0248 17 H4 4.3208 -0.5382 0.9620 H 1 UNK 0.0248 18 H5 4.5783 1.1857 1.0842 H 1 UNK 0.0248 19 H6 1.1293 -2.3216 -0.3216 H 1 UNK 0.1251 20 H7 1.8198 -0.2901 -1.2401 H 1 UNK 0.1487 21 H8 0.5691 1.4697 -2.1163 H 1 UNK 0.0620 22 H9 -1.8180 1.9171 -2.2259 H 1 UNK 0.0618 23 H10 -2.9363 2.9941 -0.3606 H 1 UNK 0.0618 24 H11 -1.6699 3.6240 1.6126 H 1 UNK 0.0618 25 H12 0.7173 3.1740 1.7165 H 1 UNK 0.0620 @BOND 1 9 8 ar 2 9 10 ar 3 8 7 ar 4 10 11 ar 5 6 5 am 6 6 2 1 7 7 1 1 8 7 12 ar 9 1 2 1 10 5 4 2 11 2 3 1 12 11 12 ar 13 1 13 1 14 1 14 1 15 2 15 1 16 3 16 1 17 3 17 1 18 3 18 1 19 5 19 1 20 6 20 1 21 8 21 1 22 9 22 1 23 10 23 1 24 11 24 1 25 12 25 1 @MOLECULE FDBF02862 26 27 0 0 0 SMALL GASTEIGER @ATOM 1 N 1.8900 4.9230 -0.3570 N.4 1 UNK 0.2374 2 C 1.5240 3.8100 -1.2500 C.3 1 UNK -0.0426 3 C1 3.1920 5.5370 -0.6620 C.3 1 UNK -0.0197 4 C2 4.2720 4.4330 -0.7170 C.3 1 UNK 0.0022 5 C3 4.3540 3.6690 0.6240 C.3 1 UNK 0.0124 6 C4 2.9550 3.3370 1.1920 C.3 1 UNK 0.0022 7 C5 2.0020 4.5470 1.0620 C.3 1 UNK -0.0197 8 C6 2.6670 5.7790 1.7070 C.3 1 UNK -0.0045 9 C7 3.4590 6.4380 0.5600 C.3 1 UNK -0.0045 10 S 5.2260 2.1030 0.3280 S.3 1 UNK -0.1745 11 H 1.1165 5.5675 -0.5203 H 1 UNK 0.2036 12 H1 2.2639 3.0401 -1.1820 H 1 UNK 0.0778 13 H2 1.4698 4.1646 -2.2581 H 1 UNK 0.0778 14 H3 0.5725 3.4169 -0.9585 H 1 UNK 0.0778 15 H4 3.2043 6.0650 -1.5926 H 1 UNK 0.0851 16 H5 5.2212 4.8823 -0.9220 H 1 UNK 0.0330 17 H6 4.0104 3.7392 -1.4885 H 1 UNK 0.0330 18 H7 4.8635 4.2899 1.3310 H 1 UNK 0.0413 19 H8 3.0500 3.0760 2.2253 H 1 UNK 0.0330 20 H9 2.5463 2.5202 0.6347 H 1 UNK 0.0330 21 H10 1.0648 4.2849 1.5068 H 1 UNK 0.0851 22 H11 1.9272 6.4506 2.0899 H 1 UNK 0.0322 23 H12 3.2931 5.5161 2.5339 H 1 UNK 0.0322 24 H13 3.1075 7.4325 0.3805 H 1 UNK 0.0322 25 H14 4.5022 6.5227 0.7825 H 1 UNK 0.0322 26 H15 4.5314 1.3612 -0.5758 H 1 UNK 0.1019 @BOND 1 2 1 1 2 4 3 1 3 4 5 1 4 3 1 1 5 3 9 1 6 1 7 1 7 10 5 1 8 9 8 1 9 5 6 1 10 7 6 1 11 7 8 1 12 1 11 1 13 2 12 1 14 2 13 1 15 2 14 1 16 3 15 1 17 4 16 1 18 4 17 1 19 5 18 1 20 6 19 1 21 6 20 1 22 7 21 1 23 8 22 1 24 8 23 1 25 9 24 1 26 9 25 1 27 10 26 1 @MOLECULE FDBF02863 29 30 0 0 0 SMALL GASTEIGER @ATOM 1 N 1.8900 4.9230 -0.3570 N.4 1 UNK 0.2374 2 C 1.5240 3.8100 -1.2500 C.3 1 UNK -0.0426 3 C1 3.1920 5.5370 -0.6620 C.3 1 UNK -0.0197 4 C2 4.2720 4.4330 -0.7170 C.3 1 UNK 0.0024 5 C3 4.3540 3.6690 0.6240 C.3 1 UNK 0.0152 6 C4 2.9550 3.3370 1.1920 C.3 1 UNK 0.0024 7 C5 2.0020 4.5470 1.0620 C.3 1 UNK -0.0197 8 C6 2.6670 5.7790 1.7070 C.3 1 UNK -0.0045 9 C7 3.4590 6.4380 0.5600 C.3 1 UNK -0.0045 10 S 5.2260 2.1030 0.3280 S.3 1 UNK -0.1603 11 C8 4.0720 1.3700 -0.8720 C.3 1 UNK -0.0178 12 H 1.1165 5.5675 -0.5203 H 1 UNK 0.2036 13 H1 2.2639 3.0401 -1.1820 H 1 UNK 0.0778 14 H2 1.4698 4.1646 -2.2581 H 1 UNK 0.0778 15 H3 0.5725 3.4169 -0.9585 H 1 UNK 0.0778 16 H4 3.2043 6.0650 -1.5926 H 1 UNK 0.0851 17 H5 5.2212 4.8823 -0.9220 H 1 UNK 0.0330 18 H6 4.0104 3.7392 -1.4885 H 1 UNK 0.0330 19 H7 4.8635 4.2899 1.3310 H 1 UNK 0.0416 20 H8 3.0500 3.0760 2.2253 H 1 UNK 0.0330 21 H9 2.5463 2.5202 0.6347 H 1 UNK 0.0330 22 H10 1.0648 4.2849 1.5068 H 1 UNK 0.0851 23 H11 1.9272 6.4506 2.0899 H 1 UNK 0.0322 24 H12 3.2931 5.5161 2.5339 H 1 UNK 0.0322 25 H13 3.1075 7.4325 0.3805 H 1 UNK 0.0322 26 H14 4.5022 6.5227 0.7825 H 1 UNK 0.0322 27 H15 4.4328 0.4085 -1.1723 H 1 UNK 0.0341 28 H16 3.9967 2.0063 -1.7289 H 1 UNK 0.0341 29 H17 3.1077 1.2640 -0.4206 H 1 UNK 0.0341 @BOND 1 2 1 1 2 11 10 1 3 4 3 1 4 4 5 1 5 3 1 1 6 3 9 1 7 1 7 1 8 10 5 1 9 9 8 1 10 5 6 1 11 7 6 1 12 7 8 1 13 1 12 1 14 2 13 1 15 2 14 1 16 2 15 1 17 3 16 1 18 4 17 1 19 4 18 1 20 5 19 1 21 6 20 1 22 6 21 1 23 7 22 1 24 8 23 1 25 8 24 1 26 9 25 1 27 9 26 1 28 11 27 1 29 11 28 1 30 11 29 1 @MOLECULE FDBF02864 11 10 0 0 0 SMALL GASTEIGER @ATOM 1 S 0.2710 3.4860 0.1000 S.O2 1 UNK -0.0366 2 O 0.5640 3.5430 1.5220 O.2 1 UNK -0.1749 3 O1 0.1310 2.2060 -0.5740 O.2 1 UNK -0.1749 4 C 1.5370 4.4020 -0.7470 C.3 1 UNK 0.0541 5 C1 -1.1880 4.4320 -0.2020 C.3 1 UNK 0.0541 6 H 1.3495 4.3793 -1.8002 H 1 UNK 0.0463 7 H1 2.4912 3.9621 -0.5450 H 1 UNK 0.0463 8 H2 1.5324 5.4161 -0.4057 H 1 UNK 0.0463 9 H3 -1.4221 4.4032 -1.2457 H 1 UNK 0.0463 10 H4 -1.0245 5.4457 0.0990 H 1 UNK 0.0463 11 H5 -2.0020 4.0206 0.3576 H 1 UNK 0.0463 @BOND 1 4 1 1 2 3 1 2 3 5 1 1 4 1 2 2 5 4 6 1 6 4 7 1 7 4 8 1 8 5 9 1 9 5 10 1 10 5 11 1 @MOLECULE FDBF02865 15 15 0 0 0 SMALL GASTEIGER @ATOM 1 F 7.8370 2.6760 -0.0200 F 1 UNK -0.2055 2 C 7.7170 1.3720 -0.3020 C.ar 1 UNK 0.1237 3 C1 6.4550 0.8160 -0.5080 C.ar 1 UNK -0.0235 4 C2 6.3300 -0.5420 -0.8010 C.ar 1 UNK -0.0477 5 C3 7.4690 -1.3440 -0.8880 C.ar 1 UNK -0.0587 6 C4 8.7310 -0.7880 -0.6820 C.ar 1 UNK -0.0588 7 C5 8.8550 0.5700 -0.3890 C.ar 1 UNK -0.0264 8 C6 4.9730 -1.1410 -1.0230 C.3 1 UNK -0.0396 9 H 5.6131 1.4094 -0.4437 H 1 UNK 0.0649 10 H1 7.3771 -2.3488 -1.1049 H 1 UNK 0.0620 11 H2 9.5731 -1.3811 -0.7463 H 1 UNK 0.0619 12 H3 9.7890 0.9816 -0.2365 H 1 UNK 0.0646 13 H4 5.0742 -2.1851 -1.2342 H 1 UNK 0.0278 14 H5 4.4991 -0.6542 -1.8497 H 1 UNK 0.0278 15 H6 4.3776 -1.0111 -0.1435 H 1 UNK 0.0278 @BOND 1 8 4 1 2 5 4 ar 3 5 6 ar 4 4 3 ar 5 6 7 ar 6 3 2 ar 7 7 2 ar 8 2 1 1 9 3 9 1 10 5 10 1 11 6 11 1 12 7 12 1 13 8 13 1 14 8 14 1 15 8 15 1 @MOLECULE FDBF02866 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 Cl 3.3940 0.0960 2.4650 Cl 1 UNK -0.0798 2 C 2.4750 -0.8680 1.3680 C.ar 1 UNK 0.0823 3 C1 1.0860 -0.8970 1.4920 C.ar 1 UNK -0.0398 4 C2 0.3240 -1.6700 0.6150 C.ar 1 UNK -0.0602 5 C3 0.9510 -2.4140 -0.3850 C.ar 1 UNK -0.0582 6 C4 2.3400 -2.3850 -0.5080 C.ar 1 UNK -0.0187 7 C5 3.1020 -1.6120 0.3680 C.ar 1 UNK 0.1351 8 O 4.4580 -1.6030 0.2230 O.3 1 UNK -0.5053 9 H 0.6221 -0.3471 2.2319 H 1 UNK 0.0633 10 H1 -0.7037 -1.6914 0.7061 H 1 UNK 0.0618 11 H2 0.3872 -2.9856 -1.0334 H 1 UNK 0.0619 12 H3 2.8041 -2.9356 -1.2473 H 1 UNK 0.0654 13 H4 4.8600 -2.1096 -0.4550 H 1 UNK 0.2922 @BOND 1 6 5 ar 2 6 7 ar 3 5 4 ar 4 8 7 1 5 7 2 ar 6 4 3 ar 7 2 3 ar 8 2 1 1 9 3 9 1 10 4 10 1 11 5 11 1 12 6 12 1 13 8 13 1 @MOLECULE FDBF02867 23 25 0 0 0 SMALL GASTEIGER @ATOM 1 O -4.7940 1.5930 0.2850 O.2 1 UNK -0.4629 2 C -5.3100 2.8230 0.0270 C.ar 1 UNK 0.0926 3 C1 -6.2640 2.7490 -0.9620 C.ar 1 UNK -0.0233 4 C2 -6.3380 1.3860 -1.3350 C.ar 1 UNK -0.0159 5 C3 -5.4250 0.7240 -0.5480 C.ar 1 UNK 0.1348 6 N -3.8560 -4.6450 -0.1070 N.ar 1 UNK -0.2354 7 C4 -4.2230 -3.3550 -0.2090 C.ar 1 UNK 0.0742 8 C5 -3.3220 -2.3130 0.0650 C.ar 1 UNK 0.0192 9 C6 -3.7160 -0.9690 -0.0450 C.ar 1 UNK -0.0404 10 C7 -5.0150 -0.6540 -0.4310 C.ar 1 UNK 0.0180 11 C8 -5.9160 -1.6770 -0.7060 C.ar 1 UNK -0.0490 12 C9 -5.5160 -3.0120 -0.5930 C.ar 1 UNK -0.0350 13 C10 -2.0380 -2.6960 0.4460 C.ar 1 UNK 0.0385 14 N1 -1.6390 -3.9770 0.5590 N.ar 1 UNK -0.2431 15 C11 -2.5840 -4.8850 0.2720 C.ar 1 UNK 0.1166 16 H -5.0261 3.6919 0.5060 H 1 UNK 0.1029 17 H1 -6.8143 3.5298 -1.3527 H 1 UNK 0.0649 18 H2 -6.9531 0.9722 -2.0529 H 1 UNK 0.0655 19 H3 -3.0417 -0.2152 0.1606 H 1 UNK 0.0632 20 H4 -6.8809 -1.4506 -0.9938 H 1 UNK 0.0625 21 H5 -6.1956 -3.7607 -0.7992 H 1 UNK 0.0639 22 H6 -1.3518 -1.9538 0.6540 H 1 UNK 0.0837 23 H7 -2.3072 -5.8761 0.3498 H 1 UNK 0.1047 @BOND 1 4 3 ar 2 4 5 ar 3 3 2 ar 4 11 12 ar 5 11 10 ar 6 12 7 ar 7 5 10 1 8 5 1 ar 9 10 9 ar 10 7 6 ar 11 7 8 ar 12 6 15 ar 13 9 8 ar 14 2 1 ar 15 8 13 ar 16 15 14 ar 17 13 14 ar 18 2 16 1 19 3 17 1 20 4 18 1 21 9 19 1 22 11 20 1 23 12 21 1 24 13 22 1 25 15 23 1 @MOLECULE FDBF02868 16 16 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.9730 -1.1410 -1.0230 C.3 1 UNK 0.0789 2 Cl 3.3940 0.0960 2.4650 Cl 1 UNK -0.0798 3 C1 2.4750 -0.8680 1.3680 C.ar 1 UNK 0.0825 4 C2 1.0860 -0.8970 1.4920 C.ar 1 UNK -0.0398 5 C3 0.3240 -1.6700 0.6150 C.ar 1 UNK -0.0602 6 C4 0.9510 -2.4140 -0.3850 C.ar 1 UNK -0.0582 7 C5 2.3400 -2.3850 -0.5080 C.ar 1 UNK -0.0185 8 C6 3.1020 -1.6120 0.3680 C.ar 1 UNK 0.1383 9 O 4.4580 -1.6030 0.2230 O.3 1 UNK -0.4937 10 H 6.0420 -1.1847 -1.0053 H 1 UNK 0.0660 11 H1 4.6600 -0.1308 -1.1858 H 1 UNK 0.0660 12 H2 4.6037 -1.7606 -1.8133 H 1 UNK 0.0660 13 H3 0.6221 -0.3471 2.2319 H 1 UNK 0.0633 14 H4 -0.7037 -1.6914 0.7061 H 1 UNK 0.0618 15 H5 0.3872 -2.9856 -1.0334 H 1 UNK 0.0619 16 H6 2.8041 -2.9356 -1.2473 H 1 UNK 0.0654 @BOND 1 1 9 1 2 7 6 ar 3 7 8 ar 4 6 5 ar 5 9 8 1 6 8 3 ar 7 5 4 ar 8 3 4 ar 9 3 2 1 10 1 10 1 11 1 11 1 12 1 12 1 13 4 13 1 14 5 14 1 15 6 15 1 16 7 16 1 @MOLECULE FDBF02869 15 15 0 0 0 SMALL GASTEIGER @ATOM 1 Cl 3.3940 0.0960 2.4650 Cl 1 UNK -0.0797 2 C 2.4750 -0.8680 1.3680 C.ar 1 UNK 0.0840 3 C1 1.0860 -0.8970 1.4920 C.ar 1 UNK -0.0192 4 C2 0.3240 -1.6700 0.6150 C.ar 1 UNK 0.0262 5 C3 0.9510 -2.4140 -0.3850 C.ar 1 UNK -0.0375 6 C4 2.3400 -2.3850 -0.5080 C.ar 1 UNK -0.0170 7 C5 3.1020 -1.6120 0.3680 C.ar 1 UNK 0.1352 8 N -1.0740 -1.7000 0.7400 N.pl3 1 UNK -0.3579 9 O 4.4580 -1.6030 0.2230 O.3 1 UNK -0.5053 10 H 0.6221 -0.3471 2.2319 H 1 UNK 0.0652 11 H1 0.3872 -2.9856 -1.0334 H 1 UNK 0.0637 12 H2 2.8041 -2.9356 -1.2473 H 1 UNK 0.0655 13 H3 -1.6119 -2.2452 0.1215 H 1 UNK 0.1423 14 H4 -1.5164 -1.1758 1.4462 H 1 UNK 0.1423 15 H5 4.8600 -2.1096 -0.4550 H 1 UNK 0.2922 @BOND 1 6 5 ar 2 6 7 ar 3 5 4 ar 4 9 7 1 5 7 2 ar 6 4 8 1 7 4 3 ar 8 2 3 ar 9 2 1 1 10 3 10 1 11 5 11 1 12 6 12 1 13 8 13 1 14 8 14 1 15 9 15 1 @MOLECULE FDBF02870 16 16 0 0 0 SMALL GASTEIGER @ATOM 1 F 7.8370 2.6760 -0.0200 F 1 UNK -0.2055 2 C 7.7170 1.3720 -0.3020 C.ar 1 UNK 0.1237 3 C1 6.4550 0.8160 -0.5080 C.ar 1 UNK -0.0211 4 C2 6.3300 -0.5420 -0.8010 C.ar 1 UNK -0.0195 5 C3 7.4690 -1.3440 -0.8880 C.ar 1 UNK -0.0562 6 C4 8.7310 -0.7880 -0.6820 C.ar 1 UNK -0.0587 7 C5 8.8550 0.5700 -0.3890 C.ar 1 UNK -0.0264 8 C6 4.9730 -1.1410 -1.0230 C.3 1 UNK 0.0693 9 O 4.4580 -1.6030 0.2230 O.3 1 UNK -0.3904 10 H 5.6131 1.4094 -0.4437 H 1 UNK 0.0650 11 H1 7.3771 -2.3488 -1.1049 H 1 UNK 0.0621 12 H2 9.5731 -1.3811 -0.7463 H 1 UNK 0.0619 13 H3 9.7890 0.9816 -0.2365 H 1 UNK 0.0646 14 H4 5.0508 -1.9618 -1.7051 H 1 UNK 0.0607 15 H5 4.3158 -0.4031 -1.4335 H 1 UNK 0.0607 16 H6 5.0560 -2.2716 0.5921 H 1 UNK 0.2098 @BOND 1 8 4 1 2 8 9 1 3 5 4 ar 4 5 6 ar 5 4 3 ar 6 6 7 ar 7 3 2 ar 8 7 2 ar 9 2 1 1 10 3 10 1 11 5 11 1 12 6 12 1 13 7 13 1 14 8 14 1 15 8 15 1 16 9 16 1 @MOLECULE FDBF02871 18 18 0 0 0 SMALL GASTEIGER @ATOM 1 O -4.7940 1.5930 0.2850 O.2 1 UNK -0.4625 2 C -5.3100 2.8230 0.0270 C.ar 1 UNK 0.1491 3 C1 -6.2640 2.7490 -0.9620 C.ar 1 UNK -0.0154 4 C2 -6.3380 1.3860 -1.3350 C.ar 1 UNK -0.0235 5 C3 -5.4250 0.7240 -0.5480 C.ar 1 UNK 0.0924 6 C4 -4.7700 3.9350 0.8220 C.3 1 UNK 0.0253 7 N -3.6030 4.5650 0.1820 N.4 1 UNK 0.2303 8 C5 -2.4100 3.7720 0.4150 C.3 1 UNK -0.0444 9 H -6.8143 3.5298 -1.3527 H 1 UNK 0.0654 10 H1 -6.9531 0.9722 -2.0529 H 1 UNK 0.0649 11 H2 -5.2441 -0.2914 -0.5848 H 1 UNK 0.1029 12 H3 -4.4767 3.5617 1.7809 H 1 UNK 0.0897 13 H4 -5.5358 4.6772 0.9089 H 1 UNK 0.0897 14 H5 -3.7681 4.6370 -0.8220 H 1 UNK 0.2015 15 H6 -3.4669 5.4935 0.5818 H 1 UNK 0.2015 16 H7 -2.5439 2.7955 -0.0014 H 1 UNK 0.0777 17 H8 -2.2361 3.6901 1.4676 H 1 UNK 0.0777 18 H9 -1.5705 4.2458 -0.0494 H 1 UNK 0.0777 @BOND 1 4 3 ar 2 4 5 ar 3 3 2 ar 4 5 1 ar 5 2 1 ar 6 2 6 1 7 7 8 1 8 7 6 1 9 3 9 1 10 4 10 1 11 5 11 1 12 6 12 1 13 6 13 1 14 7 14 1 15 7 15 1 16 8 16 1 17 8 17 1 18 8 18 1 @MOLECULE FDBF02872 18 18 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.9730 -1.1410 -1.0230 C.3 1 UNK 0.0789 2 Cl 3.3940 0.0960 2.4650 Cl 1 UNK -0.0797 3 C1 2.4750 -0.8680 1.3680 C.ar 1 UNK 0.0842 4 C2 1.0860 -0.8970 1.4920 C.ar 1 UNK -0.0191 5 C3 0.3240 -1.6700 0.6150 C.ar 1 UNK 0.0262 6 C4 0.9510 -2.4140 -0.3850 C.ar 1 UNK -0.0375 7 C5 2.3400 -2.3850 -0.5080 C.ar 1 UNK -0.0168 8 C6 3.1020 -1.6120 0.3680 C.ar 1 UNK 0.1384 9 N -1.0740 -1.7000 0.7400 N.pl3 1 UNK -0.3579 10 O 4.4580 -1.6030 0.2230 O.3 1 UNK -0.4936 11 H 6.0420 -1.1847 -1.0053 H 1 UNK 0.0660 12 H1 4.6600 -0.1308 -1.1858 H 1 UNK 0.0660 13 H2 4.6037 -1.7606 -1.8133 H 1 UNK 0.0660 14 H3 0.6221 -0.3471 2.2319 H 1 UNK 0.0652 15 H4 0.3872 -2.9856 -1.0334 H 1 UNK 0.0637 16 H5 2.8041 -2.9356 -1.2473 H 1 UNK 0.0655 17 H6 -1.6119 -2.2452 0.1215 H 1 UNK 0.1423 18 H7 -1.5164 -1.1758 1.4462 H 1 UNK 0.1423 @BOND 1 1 10 1 2 7 6 ar 3 7 8 ar 4 6 5 ar 5 10 8 1 6 8 3 ar 7 5 9 1 8 5 4 ar 9 3 4 ar 10 3 2 1 11 1 11 1 12 1 12 1 13 1 13 1 14 4 14 1 15 6 15 1 16 7 16 1 17 9 17 1 18 9 18 1 @MOLECULE FDBF02873 29 31 0 0 0 SMALL GASTEIGER @ATOM 1 Cl 3.3940 0.0960 2.4650 Cl 1 UNK -0.0797 2 C 2.4750 -0.8680 1.3680 C.ar 1 UNK 0.0840 3 C1 1.0860 -0.8970 1.4920 C.ar 1 UNK -0.0186 4 C2 0.3240 -1.6700 0.6150 C.ar 1 UNK 0.0340 5 C3 0.9510 -2.4140 -0.3850 C.ar 1 UNK -0.0370 6 C4 2.3400 -2.3850 -0.5080 C.ar 1 UNK -0.0170 7 C5 3.1020 -1.6120 0.3680 C.ar 1 UNK 0.1352 8 N -3.8560 -4.6450 -0.1070 N.ar 1 UNK -0.2353 9 C6 -4.2230 -3.3550 -0.2090 C.ar 1 UNK 0.0760 10 C7 -3.3220 -2.3130 0.0650 C.ar 1 UNK 0.0404 11 C8 -3.7160 -0.9690 -0.0450 C.ar 1 UNK -0.0493 12 C9 -5.0150 -0.6540 -0.4310 C.ar 1 UNK -0.0610 13 C10 -5.9160 -1.6770 -0.7060 C.ar 1 UNK -0.0597 14 C11 -5.5160 -3.0120 -0.5930 C.ar 1 UNK -0.0356 15 C12 -2.0380 -2.6960 0.4460 C.ar 1 UNK 0.1339 16 N1 -1.6390 -3.9770 0.5590 N.ar 1 UNK -0.2200 17 C13 -2.5840 -4.8850 0.2720 C.ar 1 UNK 0.1187 18 N2 -1.0740 -1.7000 0.7400 N.pl3 1 UNK -0.2988 19 O 4.4580 -1.6030 0.2230 O.3 1 UNK -0.5053 20 H 0.6221 -0.3471 2.2319 H 1 UNK 0.0652 21 H1 0.3872 -2.9856 -1.0334 H 1 UNK 0.0637 22 H2 2.8041 -2.9356 -1.2473 H 1 UNK 0.0655 23 H3 -3.0417 -0.2152 0.1606 H 1 UNK 0.0625 24 H4 -5.3080 0.3322 -0.5127 H 1 UNK 0.0618 25 H5 -6.8809 -1.4506 -0.9938 H 1 UNK 0.0618 26 H6 -6.1956 -3.7607 -0.7992 H 1 UNK 0.0639 27 H7 -2.3072 -5.8761 0.3498 H 1 UNK 0.1048 28 H8 -1.4586 -0.8690 1.1016 H 1 UNK 0.1536 29 H9 4.8600 -2.1096 -0.4550 H 1 UNK 0.2922 @BOND 1 13 14 ar 2 13 12 ar 3 14 9 ar 4 6 5 ar 5 6 7 ar 6 12 11 ar 7 5 4 ar 8 9 8 ar 9 9 10 ar 10 8 17 ar 11 11 10 ar 12 10 15 ar 13 19 7 1 14 17 16 ar 15 7 2 ar 16 15 16 ar 17 15 18 1 18 4 18 1 19 4 3 ar 20 2 3 ar 21 2 1 1 22 3 20 1 23 5 21 1 24 6 22 1 25 11 23 1 26 12 24 1 27 13 25 1 28 14 26 1 29 17 27 1 30 18 28 1 31 19 29 1 @MOLECULE FDBF02874 21 21 0 0 0 SMALL GASTEIGER @ATOM 1 O -4.7940 1.5930 0.2850 O.2 1 UNK -0.4625 2 C -5.3100 2.8230 0.0270 C.ar 1 UNK 0.1491 3 C1 -6.2640 2.7490 -0.9620 C.ar 1 UNK -0.0154 4 C2 -6.3380 1.3860 -1.3350 C.ar 1 UNK -0.0235 5 C3 -5.4250 0.7240 -0.5480 C.ar 1 UNK 0.0924 6 C4 -2.4100 3.7720 0.4150 C.3 1 UNK -0.0361 7 N -3.6030 4.5650 0.1820 N.4 1 UNK 0.2323 8 C5 -1.1880 4.4320 -0.2020 C.3 1 UNK -0.0245 9 C6 -4.7700 3.9350 0.8220 C.3 1 UNK 0.0256 10 H -6.8143 3.5298 -1.3527 H 1 UNK 0.0654 11 H1 -6.9531 0.9722 -2.0529 H 1 UNK 0.0649 12 H2 -5.2441 -0.2914 -0.5848 H 1 UNK 0.1029 13 H3 -2.2579 3.6703 1.4692 H 1 UNK 0.0811 14 H4 -2.5446 2.8124 -0.0387 H 1 UNK 0.0811 15 H5 -3.7681 4.6370 -0.8220 H 1 UNK 0.2018 16 H6 -3.4669 5.4935 0.5818 H 1 UNK 0.2018 17 H7 -1.0399 5.3941 0.2421 H 1 UNK 0.0281 18 H8 -1.3372 4.5446 -1.2555 H 1 UNK 0.0281 19 H9 -0.3266 3.8219 -0.0270 H 1 UNK 0.0281 20 H10 -4.4767 3.5617 1.7809 H 1 UNK 0.0897 21 H11 -5.5358 4.6772 0.9089 H 1 UNK 0.0897 @BOND 1 4 3 ar 2 4 5 ar 3 3 2 ar 4 5 1 ar 5 8 6 1 6 2 1 ar 7 2 9 1 8 7 6 1 9 7 9 1 10 3 10 1 11 4 11 1 12 5 12 1 13 6 13 1 14 6 14 1 15 7 15 1 16 7 16 1 17 8 17 1 18 8 18 1 19 8 19 1 20 9 20 1 21 9 21 1 @MOLECULE FDBF02876 20 19 0 0 0 SMALL GASTEIGER @ATOM 1 S 0.2710 3.4860 0.1000 S.O2 1 UNK -0.0289 2 O 0.5640 3.5430 1.5220 O.2 1 UNK -0.1744 3 O1 0.1310 2.2060 -0.5740 O.2 1 UNK -0.1744 4 C 1.5370 4.4020 -0.7470 C.3 1 UNK 0.0547 5 C1 -2.4100 3.7720 0.4150 C.3 1 UNK -0.0141 6 N -3.6030 4.5650 0.1820 N.4 1 UNK 0.2259 7 C2 -1.1880 4.4320 -0.2020 C.3 1 UNK 0.1051 8 C3 -4.7700 3.9350 0.8220 C.3 1 UNK -0.0448 9 H 1.3495 4.3793 -1.8002 H 1 UNK 0.0464 10 H1 2.4912 3.9621 -0.5450 H 1 UNK 0.0464 11 H2 1.5324 5.4161 -0.4057 H 1 UNK 0.0464 12 H3 -2.2579 3.6703 1.4692 H 1 UNK 0.0830 13 H4 -2.5446 2.8124 -0.0387 H 1 UNK 0.0830 14 H5 -3.7681 4.6370 -0.8220 H 1 UNK 0.2011 15 H6 -3.4669 5.4935 0.5818 H 1 UNK 0.2011 16 H7 -1.3347 4.5192 -1.2583 H 1 UNK 0.0553 17 H8 -1.0637 5.3970 0.2433 H 1 UNK 0.0553 18 H9 -4.9204 2.9597 0.4084 H 1 UNK 0.0777 19 H10 -5.6391 4.5342 0.6477 H 1 UNK 0.0777 20 H11 -4.5985 3.8533 1.8750 H 1 UNK 0.0777 @BOND 1 4 1 1 2 3 1 2 3 7 1 1 4 7 5 1 5 1 2 2 6 6 5 1 7 6 8 1 8 4 9 1 9 4 10 1 10 4 11 1 11 5 12 1 12 5 13 1 13 6 14 1 14 6 15 1 15 7 16 1 16 7 17 1 17 8 18 1 18 8 19 1 19 8 20 1 @MOLECULE FDBF02877 22 23 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.4060 -1.0700 -1.1540 O.2 1 UNK -0.2759 2 C 0.1250 -0.0280 -0.7620 C.2 1 UNK 0.2129 3 N 1.3610 0.0290 -0.1130 N.am 1 UNK -0.2926 4 C1 2.0250 -1.2230 0.2810 C.3 1 UNK 0.0332 5 C2 3.4710 -1.2430 -0.2010 C.3 1 UNK 0.0416 6 N1 4.1280 -0.0020 0.1360 N.ar 1 UNK -0.3146 7 C3 3.4700 1.1710 0.3790 C.ar 1 UNK 0.1508 8 N2 4.3610 2.1060 0.6410 N.ar 1 UNK -0.1330 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 0.1199 11 C5 1.9890 1.2810 0.3520 C.3 1 UNK 0.0746 12 C6 -0.5750 1.2890 -0.9880 C.3 1 UNK 0.0124 13 H 2.0094 -1.3079 1.3475 H 1 UNK 0.0482 14 H1 1.5030 -2.0435 -0.1653 H 1 UNK 0.0482 15 H2 3.9880 -2.0546 0.2668 H 1 UNK 0.0508 16 H3 3.4823 -1.3657 -1.2639 H 1 UNK 0.0508 17 H4 6.2097 -0.4311 0.1317 H 1 UNK 0.1048 18 H5 1.6387 1.4997 1.3391 H 1 UNK 0.0545 19 H6 1.7232 2.0624 -0.3289 H 1 UNK 0.0545 20 H7 -1.5045 1.1174 -1.4895 H 1 UNK 0.0323 21 H8 0.0429 1.9228 -1.5891 H 1 UNK 0.0323 22 H9 -0.7600 1.7609 -0.0457 H 1 UNK 0.0323 @BOND 1 1 2 2 2 12 2 1 3 2 3 am 4 5 6 1 5 5 4 1 6 3 4 1 7 3 11 1 8 6 10 ar 9 6 7 ar 10 10 9 ar 11 11 7 1 12 7 8 ar 13 9 8 ar 14 4 13 1 15 4 14 1 16 5 15 1 17 5 16 1 18 10 17 1 19 11 18 1 20 11 19 1 21 12 20 1 22 12 21 1 23 12 22 1 @MOLECULE FDBF02878 22 23 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 0.2029 7 N 1.3610 0.0290 -0.1130 N.am 1 UNK -0.2950 8 C2 2.0250 -1.2230 0.2810 C.3 1 UNK 0.0330 9 C3 3.4710 -1.2430 -0.2010 C.3 1 UNK 0.0421 10 N1 4.1280 -0.0020 0.1360 N.ar 1 UNK -0.3048 11 C4 3.4700 1.1710 0.3790 C.ar 1 UNK 0.1512 12 N2 4.3610 2.1060 0.6410 N.ar 1 UNK -0.1324 13 N3 5.6150 1.5250 0.5630 N.ar 1 UNK -0.1250 14 C5 5.4510 0.2570 0.2580 C.ar 1 UNK 0.2376 15 C6 1.9890 1.2810 0.3520 C.3 1 UNK 0.0744 16 H -0.3763 0.8594 -0.9239 H 1 UNK 0.1253 17 H1 2.0094 -1.3079 1.3475 H 1 UNK 0.0482 18 H2 1.5030 -2.0435 -0.1653 H 1 UNK 0.0482 19 H3 3.9880 -2.0546 0.2668 H 1 UNK 0.0508 20 H4 3.4823 -1.3657 -1.2639 H 1 UNK 0.0508 21 H5 1.6387 1.4997 1.3391 H 1 UNK 0.0545 22 H6 1.7232 2.0624 -0.3289 H 1 UNK 0.0545 @BOND 1 4 2 1 2 5 6 2 3 6 7 am 4 9 10 1 5 9 8 1 6 7 8 1 7 7 15 1 8 2 1 1 9 2 14 1 10 2 3 1 11 10 14 ar 12 10 11 ar 13 14 13 ar 14 15 11 1 15 11 12 ar 16 13 12 ar 17 6 16 1 18 8 17 1 19 8 18 1 20 9 19 1 21 9 20 1 22 15 21 1 23 15 22 1 @MOLECULE FDBF02879 25 26 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 -0.2759 6 C1 0.1250 -0.0280 -0.7620 C.2 1 UNK 0.2129 7 N 1.3610 0.0290 -0.1130 N.am 1 UNK -0.2926 8 C2 2.0250 -1.2230 0.2810 C.3 1 UNK 0.0332 9 C3 3.4710 -1.2430 -0.2010 C.3 1 UNK 0.0422 10 N1 4.1280 -0.0020 0.1360 N.ar 1 UNK -0.3048 11 C4 3.4700 1.1710 0.3790 C.ar 1 UNK 0.1512 12 N2 4.3610 2.1060 0.6410 N.ar 1 UNK -0.1324 13 N3 5.6150 1.5250 0.5630 N.ar 1 UNK -0.1250 14 C5 5.4510 0.2570 0.2580 C.ar 1 UNK 0.2376 15 C6 1.9890 1.2810 0.3520 C.3 1 UNK 0.0746 16 C7 -0.5750 1.2890 -0.9880 C.3 1 UNK 0.0124 17 H 2.0094 -1.3079 1.3475 H 1 UNK 0.0482 18 H1 1.5030 -2.0435 -0.1653 H 1 UNK 0.0482 19 H2 3.9880 -2.0546 0.2668 H 1 UNK 0.0508 20 H3 3.4823 -1.3657 -1.2639 H 1 UNK 0.0508 21 H4 1.6387 1.4997 1.3391 H 1 UNK 0.0545 22 H5 1.7232 2.0624 -0.3289 H 1 UNK 0.0545 23 H6 -1.5045 1.1174 -1.4895 H 1 UNK 0.0323 24 H7 0.0429 1.9228 -1.5891 H 1 UNK 0.0323 25 H8 -0.7600 1.7609 -0.0457 H 1 UNK 0.0323 @BOND 1 4 2 1 2 5 6 2 3 16 6 1 4 6 7 am 5 9 10 1 6 9 8 1 7 7 8 1 8 7 15 1 9 2 1 1 10 2 14 1 11 2 3 1 12 10 14 ar 13 10 11 ar 14 14 13 ar 15 15 11 1 16 11 12 ar 17 13 12 ar 18 8 17 1 19 8 18 1 20 9 19 1 21 9 20 1 22 15 21 1 23 15 22 1 24 16 23 1 25 16 24 1 26 16 25 1 @MOLECULE FDBF02880 19 20 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 0.2029 3 N 1.3610 0.0290 -0.1130 N.am 1 UNK -0.2950 4 C1 2.0250 -1.2230 0.2810 C.3 1 UNK 0.0329 5 C2 3.4710 -1.2430 -0.2010 C.3 1 UNK 0.0416 6 N1 4.1280 -0.0020 0.1360 N.ar 1 UNK -0.3146 7 C3 3.4700 1.1710 0.3790 C.ar 1 UNK 0.1508 8 N2 4.3610 2.1060 0.6410 N.ar 1 UNK -0.1330 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 0.1199 11 C5 1.9890 1.2810 0.3520 C.3 1 UNK 0.0744 12 H -0.3763 0.8594 -0.9239 H 1 UNK 0.1253 13 H1 1.4999 -2.0495 -0.1503 H 1 UNK 0.0482 14 H2 2.0181 -1.2940 1.3486 H 1 UNK 0.0482 15 H3 3.4875 -1.3743 -1.2628 H 1 UNK 0.0508 16 H4 3.9861 -2.0506 0.2759 H 1 UNK 0.0508 17 H5 6.2097 -0.4311 0.1317 H 1 UNK 0.1048 18 H6 1.6387 1.4997 1.3391 H 1 UNK 0.0545 19 H7 1.7232 2.0624 -0.3289 H 1 UNK 0.0545 @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 7 ar 8 6 10 ar 9 7 8 ar 10 7 11 1 11 8 9 ar 12 9 10 ar 13 2 12 1 14 4 13 1 15 4 14 1 16 5 15 1 17 5 16 1 18 10 17 1 19 11 18 1 20 11 19 1 @MOLECULE FDBF02881 16 16 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.1990 -2.7510 0.8270 C.3 1 UNK -0.0387 2 O 1.7080 -2.3870 -0.6570 O.3 1 UNK -0.3768 3 C1 1.2670 -3.1060 0.5000 C.3 1 UNK 0.0560 4 C2 2.1740 -2.5590 1.6170 C.3 1 UNK -0.0248 5 C3 2.4840 -1.1200 1.1650 C.3 1 UNK -0.0271 6 C4 1.9130 -1.0270 -0.2650 C.3 1 UNK 0.0481 7 H -0.8377 -3.1274 0.0555 H 1 UNK 0.0254 8 H1 -0.3032 -1.6879 0.8892 H 1 UNK 0.0254 9 H2 -0.4724 -3.1916 1.7630 H 1 UNK 0.0254 10 H3 1.3184 -4.1673 0.3737 H 1 UNK 0.0593 11 H4 3.0718 -3.1357 1.6960 H 1 UNK 0.0291 12 H5 1.7135 -2.6000 2.5820 H 1 UNK 0.0291 13 H6 2.0065 -0.4112 1.8088 H 1 UNK 0.0288 14 H7 3.5311 -0.9021 1.1977 H 1 UNK 0.0288 15 H8 0.9883 -0.4886 -0.2689 H 1 UNK 0.0560 16 H9 2.5674 -0.5053 -0.9317 H 1 UNK 0.0560 @BOND 1 2 6 1 2 2 3 1 3 6 5 1 4 3 1 1 5 3 4 1 6 5 4 1 7 1 7 1 8 1 8 1 9 1 9 1 10 3 10 1 11 4 11 1 12 4 12 1 13 5 13 1 14 5 14 1 15 6 15 1 16 6 16 1 @MOLECULE FDBF02882 16 16 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.0100 -0.9210 1.1290 C.3 1 UNK -0.0603 2 O 1.7080 -2.3870 -0.6570 O.3 1 UNK -0.3795 3 C1 1.2670 -3.1060 0.5000 C.3 1 UNK 0.0480 4 C2 2.1740 -2.5590 1.6170 C.3 1 UNK -0.0248 5 C3 2.4840 -1.1200 1.1650 C.3 1 UNK -0.0183 6 C4 1.9130 -1.0270 -0.2650 C.3 1 UNK 0.0503 7 H 4.2322 0.0776 0.8155 H 1 UNK 0.0233 8 H1 4.4442 -1.6158 0.4408 H 1 UNK 0.0233 9 H2 4.4144 -1.0865 2.1057 H 1 UNK 0.0233 10 H3 1.4058 -4.1594 0.3737 H 1 UNK 0.0560 11 H4 0.2245 -2.9771 0.7035 H 1 UNK 0.0560 12 H5 3.0718 -3.1357 1.6960 H 1 UNK 0.0291 13 H6 1.7135 -2.6000 2.5820 H 1 UNK 0.0291 14 H7 2.0674 -0.3808 1.8168 H 1 UNK 0.0321 15 H8 0.9883 -0.4886 -0.2689 H 1 UNK 0.0562 16 H9 2.5674 -0.5053 -0.9317 H 1 UNK 0.0562 @BOND 1 2 6 1 2 2 3 1 3 6 5 1 4 3 4 1 5 1 5 1 6 5 4 1 7 1 7 1 8 1 8 1 9 1 9 1 10 3 10 1 11 3 11 1 12 4 12 1 13 4 13 1 14 5 14 1 15 6 15 1 16 6 16 1 @MOLECULE FDBF02883 22 23 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.1990 -2.7510 0.8270 C.3 1 UNK 0.0694 2 N -1.0510 -3.2090 -0.2040 N.ar 1 UNK -0.2495 3 N1 -1.6420 -4.4030 -0.2190 N.ar 1 UNK -0.1583 4 C1 -2.3240 -4.4970 -1.3770 C.ar 1 UNK 0.1379 5 N2 -2.1300 -3.3420 -2.0370 N.ar 1 UNK -0.2228 6 C2 -1.3410 -2.5210 -1.3240 C.ar 1 UNK 0.1143 7 O 1.7080 -2.3870 -0.6570 O.3 1 UNK -0.3747 8 C3 1.2670 -3.1060 0.5000 C.3 1 UNK 0.0782 9 C4 2.1740 -2.5590 1.6170 C.3 1 UNK -0.0228 10 C5 2.4840 -1.1200 1.1650 C.3 1 UNK -0.0271 11 C6 1.9130 -1.0270 -0.2650 C.3 1 UNK 0.0482 12 H -0.4784 -3.2155 1.7496 H 1 UNK 0.0535 13 H1 -0.2916 -1.6884 0.9119 H 1 UNK 0.0535 14 H2 -2.8870 -5.3009 -1.6960 H 1 UNK 0.1065 15 H3 -1.0265 -1.5717 -1.5789 H 1 UNK 0.1044 16 H4 1.3184 -4.1673 0.3737 H 1 UNK 0.0614 17 H5 3.0718 -3.1357 1.6960 H 1 UNK 0.0291 18 H6 1.7135 -2.6000 2.5820 H 1 UNK 0.0291 19 H7 2.0065 -0.4112 1.8088 H 1 UNK 0.0288 20 H8 3.5311 -0.9021 1.1977 H 1 UNK 0.0288 21 H9 0.9883 -0.4886 -0.2689 H 1 UNK 0.0560 22 H10 2.5674 -0.5053 -0.9317 H 1 UNK 0.0560 @BOND 1 5 4 ar 2 5 6 ar 3 4 3 ar 4 6 2 ar 5 7 11 1 6 7 8 1 7 11 10 1 8 3 2 ar 9 2 1 1 10 8 1 1 11 8 9 1 12 10 9 1 13 1 12 1 14 1 13 1 15 4 14 1 16 6 15 1 17 8 16 1 18 9 17 1 19 9 18 1 20 10 19 1 21 10 20 1 22 11 21 1 23 11 22 1 @MOLECULE FDBF02884 19 19 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.1990 -2.7510 0.8270 C.3 1 UNK -0.0387 2 C1 4.0100 -0.9210 1.1290 C.3 1 UNK -0.0602 3 O 1.7080 -2.3870 -0.6570 O.3 1 UNK -0.3766 4 C2 1.2670 -3.1060 0.5000 C.3 1 UNK 0.0562 5 C3 2.1740 -2.5590 1.6170 C.3 1 UNK -0.0222 6 C4 2.4840 -1.1200 1.1650 C.3 1 UNK -0.0181 7 C5 1.9130 -1.0270 -0.2650 C.3 1 UNK 0.0507 8 H -0.8377 -3.1274 0.0555 H 1 UNK 0.0254 9 H1 -0.3032 -1.6879 0.8892 H 1 UNK 0.0254 10 H2 -0.4724 -3.1916 1.7630 H 1 UNK 0.0254 11 H3 4.2322 0.0776 0.8155 H 1 UNK 0.0233 12 H4 4.4442 -1.6158 0.4408 H 1 UNK 0.0233 13 H5 4.4144 -1.0865 2.1057 H 1 UNK 0.0233 14 H6 1.3184 -4.1673 0.3737 H 1 UNK 0.0593 15 H7 3.0718 -3.1357 1.6960 H 1 UNK 0.0293 16 H8 1.7135 -2.6000 2.5820 H 1 UNK 0.0293 17 H9 2.0674 -0.3808 1.8168 H 1 UNK 0.0321 18 H10 0.9883 -0.4886 -0.2689 H 1 UNK 0.0562 19 H11 2.5674 -0.5053 -0.9317 H 1 UNK 0.0562 @BOND 1 3 7 1 2 3 4 1 3 7 6 1 4 4 1 1 5 4 5 1 6 2 6 1 7 6 5 1 8 1 8 1 9 1 9 1 10 1 10 1 11 2 11 1 12 2 12 1 13 2 13 1 14 4 14 1 15 5 15 1 16 5 16 1 17 6 17 1 18 7 18 1 19 7 19 1 @MOLECULE FDBF02885 17 17 0 0 0 SMALL GASTEIGER @ATOM 1 O 4.3060 0.4430 0.8030 O.3 1 UNK -0.3947 2 C 4.0100 -0.9210 1.1290 C.3 1 UNK 0.0492 3 O1 1.7080 -2.3870 -0.6570 O.3 1 UNK -0.3794 4 C1 1.2670 -3.1060 0.5000 C.3 1 UNK 0.0481 5 C2 2.1740 -2.5590 1.6170 C.3 1 UNK -0.0224 6 C3 2.4840 -1.1200 1.1650 C.3 1 UNK 0.0077 7 C4 1.9130 -1.0270 -0.2650 C.3 1 UNK 0.0526 8 H 5.2676 0.5687 0.7803 H 1 UNK 0.2094 9 H1 4.4232 -1.1564 2.0875 H 1 UNK 0.0560 10 H2 4.4365 -1.5654 0.3889 H 1 UNK 0.0560 11 H3 1.4058 -4.1594 0.3737 H 1 UNK 0.0560 12 H4 0.2245 -2.9771 0.7035 H 1 UNK 0.0560 13 H5 3.0718 -3.1357 1.6960 H 1 UNK 0.0291 14 H6 1.7135 -2.6000 2.5820 H 1 UNK 0.0291 15 H7 2.0674 -0.3808 1.8168 H 1 UNK 0.0346 16 H8 0.9883 -0.4886 -0.2689 H 1 UNK 0.0563 17 H9 2.5674 -0.5053 -0.9317 H 1 UNK 0.0563 @BOND 1 3 7 1 2 3 4 1 3 7 6 1 4 4 5 1 5 1 2 1 6 2 6 1 7 6 5 1 8 1 8 1 9 2 9 1 10 2 10 1 11 4 11 1 12 4 12 1 13 5 13 1 14 5 14 1 15 6 15 1 16 7 16 1 17 7 17 1 @MOLECULE FDBF02886 32 34 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.1990 -2.7510 0.8270 C.3 1 UNK 0.0765 2 N -1.0510 -3.2090 -0.2040 N.ar 1 UNK -0.2489 3 N1 -1.6420 -4.4030 -0.2190 N.ar 1 UNK -0.1583 4 C1 -2.3240 -4.4970 -1.3770 C.ar 1 UNK 0.1379 5 N2 -2.1300 -3.3420 -2.0370 N.ar 1 UNK -0.2228 6 C2 -1.3410 -2.5210 -1.3240 C.ar 1 UNK 0.1144 7 F 0.8440 -4.4980 -1.9680 F 1 UNK -0.2050 8 C3 1.1910 -5.2270 -0.9110 C.ar 1 UNK 0.1321 9 C4 1.4140 -4.6190 0.3300 C.ar 1 UNK 0.0213 10 C5 1.7750 -5.4070 1.4270 C.ar 1 UNK -0.0503 11 C6 1.9110 -6.7910 1.2910 C.ar 1 UNK -0.0259 12 C7 1.6870 -7.3930 0.0510 C.ar 1 UNK 0.1261 13 F1 1.8140 -8.7100 -0.0820 F 1 UNK -0.2054 14 C8 1.3280 -6.6110 -1.0490 C.ar 1 UNK 0.0092 15 O 1.7080 -2.3870 -0.6570 O.3 1 UNK -0.3668 16 C9 1.2670 -3.1060 0.5000 C.3 1 UNK 0.1165 17 C10 2.1740 -2.5590 1.6170 C.3 1 UNK -0.0156 18 C11 2.4840 -1.1200 1.1650 C.3 1 UNK -0.0264 19 C12 1.9130 -1.0270 -0.2650 C.3 1 UNK 0.0490 20 H -0.4784 -3.2155 1.7496 H 1 UNK 0.0541 21 H1 -0.2916 -1.6884 0.9119 H 1 UNK 0.0541 22 H2 -2.8870 -5.3009 -1.6960 H 1 UNK 0.1065 23 H3 -1.0265 -1.5717 -1.5789 H 1 UNK 0.1044 24 H4 1.9422 -4.9634 2.3437 H 1 UNK 0.0623 25 H5 2.1764 -7.3670 2.1051 H 1 UNK 0.0646 26 H6 1.1636 -7.0560 -1.9655 H 1 UNK 0.0675 27 H7 3.0718 -3.1357 1.6960 H 1 UNK 0.0298 28 H8 1.7135 -2.6000 2.5820 H 1 UNK 0.0298 29 H9 2.0065 -0.4112 1.8088 H 1 UNK 0.0288 30 H10 3.5311 -0.9021 1.1977 H 1 UNK 0.0288 31 H11 0.9883 -0.4886 -0.2689 H 1 UNK 0.0560 32 H12 2.5674 -0.5053 -0.9317 H 1 UNK 0.0560 @BOND 1 5 4 ar 2 5 6 ar 3 7 8 1 4 4 3 ar 5 6 2 ar 6 14 8 ar 7 14 12 ar 8 8 9 ar 9 15 19 1 10 15 16 1 11 19 18 1 12 3 2 ar 13 2 1 1 14 13 12 1 15 12 11 ar 16 9 16 1 17 9 10 ar 18 16 1 1 19 16 17 1 20 18 17 1 21 11 10 ar 22 1 20 1 23 1 21 1 24 4 22 1 25 6 23 1 26 10 24 1 27 11 25 1 28 14 26 1 29 17 27 1 30 17 28 1 31 18 29 1 32 18 30 1 33 19 31 1 34 19 32 1 @MOLECULE FDBF02887 25 26 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.1990 -2.7510 0.8270 C.3 1 UNK 0.0694 2 N -1.0510 -3.2090 -0.2040 N.ar 1 UNK -0.2495 3 N1 -1.6420 -4.4030 -0.2190 N.ar 1 UNK -0.1583 4 C1 -2.3240 -4.4970 -1.3770 C.ar 1 UNK 0.1379 5 N2 -2.1300 -3.3420 -2.0370 N.ar 1 UNK -0.2228 6 C2 -1.3410 -2.5210 -1.3240 C.ar 1 UNK 0.1143 7 C3 4.0100 -0.9210 1.1290 C.3 1 UNK -0.0602 8 O 1.7080 -2.3870 -0.6570 O.3 1 UNK -0.3745 9 C4 1.2670 -3.1060 0.5000 C.3 1 UNK 0.0785 10 C5 2.1740 -2.5590 1.6170 C.3 1 UNK -0.0202 11 C6 2.4840 -1.1200 1.1650 C.3 1 UNK -0.0180 12 C7 1.9130 -1.0270 -0.2650 C.3 1 UNK 0.0507 13 H -0.4784 -3.2155 1.7496 H 1 UNK 0.0535 14 H1 -0.2916 -1.6884 0.9119 H 1 UNK 0.0535 15 H2 -2.8870 -5.3009 -1.6960 H 1 UNK 0.1065 16 H3 -1.0265 -1.5717 -1.5789 H 1 UNK 0.1044 17 H4 4.2322 0.0776 0.8155 H 1 UNK 0.0233 18 H5 4.4442 -1.6158 0.4408 H 1 UNK 0.0233 19 H6 4.4144 -1.0865 2.1057 H 1 UNK 0.0233 20 H7 1.3184 -4.1673 0.3737 H 1 UNK 0.0614 21 H8 3.0718 -3.1357 1.6960 H 1 UNK 0.0294 22 H9 1.7135 -2.6000 2.5820 H 1 UNK 0.0294 23 H10 2.0674 -0.3808 1.8168 H 1 UNK 0.0321 24 H11 0.9883 -0.4886 -0.2689 H 1 UNK 0.0562 25 H12 2.5674 -0.5053 -0.9317 H 1 UNK 0.0562 @BOND 1 5 4 ar 2 5 6 ar 3 4 3 ar 4 6 2 ar 5 8 12 1 6 8 9 1 7 12 11 1 8 3 2 ar 9 2 1 1 10 9 1 1 11 9 10 1 12 7 11 1 13 11 10 1 14 1 13 1 15 1 14 1 16 4 15 1 17 6 16 1 18 7 17 1 19 7 18 1 20 7 19 1 21 9 20 1 22 10 21 1 23 10 22 1 24 11 23 1 25 12 24 1 26 12 25 1 @MOLECULE FDBF02888 20 20 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.1990 -2.7510 0.8270 C.3 1 UNK -0.0387 2 O 4.3060 0.4430 0.8030 O.3 1 UNK -0.3947 3 C1 4.0100 -0.9210 1.1290 C.3 1 UNK 0.0492 4 O1 1.7080 -2.3870 -0.6570 O.3 1 UNK -0.3765 5 C2 1.2670 -3.1060 0.5000 C.3 1 UNK 0.0563 6 C3 2.1740 -2.5590 1.6170 C.3 1 UNK -0.0198 7 C4 2.4840 -1.1200 1.1650 C.3 1 UNK 0.0079 8 C5 1.9130 -1.0270 -0.2650 C.3 1 UNK 0.0530 9 H -0.8377 -3.1274 0.0555 H 1 UNK 0.0254 10 H1 -0.3032 -1.6879 0.8892 H 1 UNK 0.0254 11 H2 -0.4724 -3.1916 1.7630 H 1 UNK 0.0254 12 H3 5.2676 0.5687 0.7803 H 1 UNK 0.2094 13 H4 4.4232 -1.1564 2.0875 H 1 UNK 0.0560 14 H5 4.4365 -1.5654 0.3889 H 1 UNK 0.0560 15 H6 1.3184 -4.1673 0.3737 H 1 UNK 0.0593 16 H7 3.0718 -3.1357 1.6960 H 1 UNK 0.0294 17 H8 1.7135 -2.6000 2.5820 H 1 UNK 0.0294 18 H9 2.0674 -0.3808 1.8168 H 1 UNK 0.0346 19 H10 0.9883 -0.4886 -0.2689 H 1 UNK 0.0563 20 H11 2.5674 -0.5053 -0.9317 H 1 UNK 0.0563 @BOND 1 4 8 1 2 4 5 1 3 8 7 1 4 5 1 1 5 5 6 1 6 2 3 1 7 3 7 1 8 7 6 1 9 1 9 1 10 1 10 1 11 1 11 1 12 2 12 1 13 3 13 1 14 3 14 1 15 5 15 1 16 6 16 1 17 6 17 1 18 7 18 1 19 8 19 1 20 8 20 1 @MOLECULE FDBF02889 27 28 0 0 0 SMALL GASTEIGER @ATOM 1 C 5.6640 0.7650 0.7890 C.ar 1 UNK 0.1205 2 C1 6.6400 -0.2040 1.0430 C.ar 1 UNK -0.0199 3 C2 7.9940 0.1410 1.0380 C.ar 1 UNK -0.0583 4 C3 8.3890 1.4570 0.7780 C.ar 1 UNK -0.0615 5 C4 7.4120 2.4210 0.5130 C.ar 1 UNK -0.0583 6 C5 6.0580 2.0780 0.5180 C.ar 1 UNK -0.0199 7 O 4.3060 0.4430 0.8030 O.3 1 UNK -0.4916 8 C6 4.0100 -0.9210 1.1290 C.3 1 UNK 0.0945 9 O1 1.7080 -2.3870 -0.6570 O.3 1 UNK -0.3794 10 C7 1.2670 -3.1060 0.5000 C.3 1 UNK 0.0481 11 C8 2.1740 -2.5590 1.6170 C.3 1 UNK -0.0214 12 C9 2.4840 -1.1200 1.1650 C.3 1 UNK 0.0187 13 C10 1.9130 -1.0270 -0.2650 C.3 1 UNK 0.0536 14 H 6.3589 -1.1782 1.2350 H 1 UNK 0.0654 15 H1 8.7074 -0.5803 1.2275 H 1 UNK 0.0619 16 H2 9.3887 1.7132 0.7817 H 1 UNK 0.0618 17 H3 7.6932 3.3934 0.3122 H 1 UNK 0.0619 18 H4 5.3452 2.7977 0.3206 H 1 UNK 0.0654 19 H5 4.4232 -1.1564 2.0875 H 1 UNK 0.0700 20 H6 4.4365 -1.5654 0.3889 H 1 UNK 0.0700 21 H7 1.4058 -4.1594 0.3737 H 1 UNK 0.0560 22 H8 0.2245 -2.9771 0.7035 H 1 UNK 0.0560 23 H9 3.0718 -3.1357 1.6960 H 1 UNK 0.0292 24 H10 1.7135 -2.6000 2.5820 H 1 UNK 0.0292 25 H11 2.0674 -0.3808 1.8168 H 1 UNK 0.0357 26 H12 0.9883 -0.4886 -0.2689 H 1 UNK 0.0564 27 H13 2.5674 -0.5053 -0.9317 H 1 UNK 0.0564 @BOND 1 9 13 1 2 9 10 1 3 13 12 1 4 10 11 1 5 5 6 ar 6 5 4 ar 7 6 1 ar 8 4 3 ar 9 1 7 1 10 1 2 ar 11 7 8 1 12 3 2 ar 13 8 12 1 14 12 11 1 15 2 14 1 16 3 15 1 17 4 16 1 18 5 17 1 19 6 18 1 20 8 19 1 21 8 20 1 22 10 21 1 23 10 22 1 24 11 23 1 25 11 24 1 26 12 25 1 27 13 26 1 28 13 27 1 @MOLECULE FDBF02890 30 31 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.1990 -2.7510 0.8270 C.3 1 UNK -0.0387 2 O 4.3060 0.4430 0.8030 O.3 1 UNK -0.4916 3 O1 1.7080 -2.3870 -0.6570 O.3 1 UNK -0.3764 4 C1 1.2670 -3.1060 0.5000 C.3 1 UNK 0.0563 5 C2 2.1740 -2.5590 1.6170 C.3 1 UNK -0.0188 6 C3 2.4840 -1.1200 1.1650 C.3 1 UNK 0.0189 7 C4 1.9130 -1.0270 -0.2650 C.3 1 UNK 0.0540 8 C5 4.0100 -0.9210 1.1290 C.3 1 UNK 0.0946 9 C6 5.6640 0.7650 0.7890 C.ar 1 UNK 0.1205 10 C7 6.6400 -0.2040 1.0430 C.ar 1 UNK -0.0199 11 C8 7.9940 0.1410 1.0380 C.ar 1 UNK -0.0583 12 C9 8.3890 1.4570 0.7780 C.ar 1 UNK -0.0615 13 C10 7.4120 2.4210 0.5130 C.ar 1 UNK -0.0583 14 C11 6.0580 2.0780 0.5180 C.ar 1 UNK -0.0199 15 H -0.8377 -3.1274 0.0555 H 1 UNK 0.0254 16 H1 -0.3032 -1.6879 0.8892 H 1 UNK 0.0254 17 H2 -0.4724 -3.1916 1.7630 H 1 UNK 0.0254 18 H3 1.3184 -4.1673 0.3737 H 1 UNK 0.0593 19 H4 3.0718 -3.1357 1.6960 H 1 UNK 0.0294 20 H5 1.7135 -2.6000 2.5820 H 1 UNK 0.0294 21 H6 2.0674 -0.3808 1.8168 H 1 UNK 0.0357 22 H7 0.9883 -0.4886 -0.2689 H 1 UNK 0.0564 23 H8 2.5674 -0.5053 -0.9317 H 1 UNK 0.0564 24 H9 4.4232 -1.1564 2.0875 H 1 UNK 0.0700 25 H10 4.4365 -1.5654 0.3889 H 1 UNK 0.0700 26 H11 6.3589 -1.1782 1.2350 H 1 UNK 0.0654 27 H12 8.7074 -0.5803 1.2275 H 1 UNK 0.0619 28 H13 9.3887 1.7132 0.7817 H 1 UNK 0.0618 29 H14 7.6932 3.3934 0.3122 H 1 UNK 0.0619 30 H15 5.3452 2.7977 0.3206 H 1 UNK 0.0654 @BOND 1 3 7 1 2 3 4 1 3 7 6 1 4 4 1 1 5 4 5 1 6 13 14 ar 7 13 12 ar 8 14 9 ar 9 12 11 ar 10 9 2 1 11 9 10 ar 12 2 8 1 13 11 10 ar 14 8 6 1 15 6 5 1 16 1 15 1 17 1 16 1 18 1 17 1 19 4 18 1 20 5 19 1 21 5 20 1 22 6 21 1 23 7 22 1 24 7 23 1 25 8 24 1 26 8 25 1 27 10 26 1 28 11 27 1 29 12 28 1 30 13 29 1 31 14 30 1 @MOLECULE FDBF02891 35 37 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.1990 -2.7510 0.8270 C.3 1 UNK 0.0765 2 N -1.0510 -3.2090 -0.2040 N.ar 1 UNK -0.2489 3 N1 -1.6420 -4.4030 -0.2190 N.ar 1 UNK -0.1583 4 C1 -2.3240 -4.4970 -1.3770 C.ar 1 UNK 0.1379 5 N2 -2.1300 -3.3420 -2.0370 N.ar 1 UNK -0.2228 6 C2 -1.3410 -2.5210 -1.3240 C.ar 1 UNK 0.1144 7 F 0.8440 -4.4980 -1.9680 F 1 UNK -0.2050 8 C3 1.1910 -5.2270 -0.9110 C.ar 1 UNK 0.1321 9 C4 1.4140 -4.6190 0.3300 C.ar 1 UNK 0.0213 10 C5 1.7750 -5.4070 1.4270 C.ar 1 UNK -0.0503 11 C6 1.9110 -6.7910 1.2910 C.ar 1 UNK -0.0259 12 C7 1.6870 -7.3930 0.0510 C.ar 1 UNK 0.1261 13 F1 1.8140 -8.7100 -0.0820 F 1 UNK -0.2054 14 C8 1.3280 -6.6110 -1.0490 C.ar 1 UNK 0.0092 15 O 1.7080 -2.3870 -0.6570 O.3 1 UNK -0.3666 16 C9 1.2670 -3.1060 0.5000 C.3 1 UNK 0.1167 17 C10 2.1740 -2.5590 1.6170 C.3 1 UNK -0.0130 18 C11 2.4840 -1.1200 1.1650 C.3 1 UNK -0.0174 19 C12 1.9130 -1.0270 -0.2650 C.3 1 UNK 0.0516 20 C13 4.0100 -0.9210 1.1290 C.3 1 UNK -0.0602 21 H -0.4784 -3.2155 1.7496 H 1 UNK 0.0541 22 H1 -0.2916 -1.6884 0.9119 H 1 UNK 0.0541 23 H2 -2.8870 -5.3009 -1.6960 H 1 UNK 0.1065 24 H3 -1.0265 -1.5717 -1.5789 H 1 UNK 0.1044 25 H4 1.9422 -4.9634 2.3437 H 1 UNK 0.0623 26 H5 2.1764 -7.3670 2.1051 H 1 UNK 0.0646 27 H6 1.1636 -7.0560 -1.9655 H 1 UNK 0.0675 28 H7 3.0718 -3.1357 1.6960 H 1 UNK 0.0300 29 H8 1.7135 -2.6000 2.5820 H 1 UNK 0.0300 30 H9 2.0674 -0.3808 1.8168 H 1 UNK 0.0321 31 H10 0.9883 -0.4886 -0.2689 H 1 UNK 0.0563 32 H11 2.5674 -0.5053 -0.9317 H 1 UNK 0.0563 33 H12 4.4497 -1.6509 0.4818 H 1 UNK 0.0233 34 H13 4.4078 -1.0337 2.1159 H 1 UNK 0.0233 35 H14 4.2333 0.0598 0.7643 H 1 UNK 0.0233 @BOND 1 5 4 ar 2 5 6 ar 3 7 8 1 4 4 3 ar 5 6 2 ar 6 14 8 ar 7 14 12 ar 8 8 9 ar 9 15 19 1 10 15 16 1 11 19 18 1 12 3 2 ar 13 2 1 1 14 13 12 1 15 12 11 ar 16 9 16 1 17 9 10 ar 18 16 1 1 19 16 17 1 20 20 18 1 21 18 17 1 22 11 10 ar 23 1 21 1 24 1 22 1 25 4 23 1 26 6 24 1 27 10 25 1 28 11 26 1 29 14 27 1 30 17 28 1 31 17 29 1 32 18 30 1 33 19 31 1 34 19 32 1 35 20 33 1 36 20 34 1 37 20 35 1 @MOLECULE FDBF02892 18 19 0 0 0 SMALL GASTEIGER @ATOM 1 O 4.7690 3.4750 0.1520 O.3 1 UNK -0.3510 2 C 5.1730 2.9430 1.4200 C.3 1 UNK 0.1620 3 O1 4.1440 3.0540 2.4130 O.3 1 UNK -0.3510 4 C1 3.8590 1.7550 2.9420 C.3 1 UNK 0.0511 5 C2 4.9730 0.8320 2.4960 C.3 1 UNK -0.0219 6 C3 5.4820 1.4680 1.2270 C.3 1 UNK 0.0143 7 C4 4.7750 1.1310 -0.0750 C.3 1 UNK -0.0219 8 C5 4.8800 2.4370 -0.8340 C.3 1 UNK 0.0511 9 H 6.0211 3.4995 1.7604 H 1 UNK 0.0912 10 H1 2.9206 1.4045 2.5659 H 1 UNK 0.0561 11 H2 3.7980 1.7862 4.0098 H 1 UNK 0.0561 12 H3 4.5990 -0.1523 2.3055 H 1 UNK 0.0292 13 H4 5.7369 0.7180 3.2365 H 1 UNK 0.0292 14 H5 6.4939 1.1389 1.1147 H 1 UNK 0.0351 15 H6 3.7538 0.8607 0.0952 H 1 UNK 0.0292 16 H7 5.1970 0.2949 -0.5925 H 1 UNK 0.0292 17 H8 5.8223 2.5005 -1.3369 H 1 UNK 0.0561 18 H9 4.1174 2.5204 -1.5799 H 1 UNK 0.0561 @BOND 1 1 2 1 2 1 8 1 3 2 3 1 4 2 6 1 5 3 4 1 6 4 5 1 7 5 6 1 8 6 7 1 9 7 8 1 10 2 9 1 11 4 10 1 12 4 11 1 13 5 12 1 14 5 13 1 15 6 14 1 16 7 15 1 17 7 16 1 18 8 17 1 19 8 18 1 @MOLECULE FDBF02893 18 18 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.5970 0.1930 -0.9750 O.3 1 UNK -0.3716 2 C 0.9360 -0.8920 -0.3100 C.3 1 UNK 0.0507 3 C1 1.6300 -1.0880 1.0280 C.3 1 UNK -0.0008 4 C2 3.0350 -0.6230 0.7270 C.3 1 UNK 0.0855 5 C3 2.8130 0.5080 -0.2680 C.3 1 UNK 0.1075 6 O1 3.7370 -1.6880 0.0910 O.3 1 UNK -0.3891 7 C4 2.6250 1.8610 0.4050 C.3 1 UNK 0.0728 8 O2 2.4370 2.8490 -0.5950 O.3 1 UNK -0.3924 9 H 1.0129 -1.7833 -0.8970 H 1 UNK 0.0561 10 H1 -0.1028 -0.6764 -0.1713 H 1 UNK 0.0561 11 H2 1.6164 -2.1157 1.3257 H 1 UNK 0.0313 12 H3 1.1657 -0.5607 1.8350 H 1 UNK 0.0313 13 H4 3.5938 -0.3240 1.5891 H 1 UNK 0.0620 14 H5 3.6723 0.5842 -0.9010 H 1 UNK 0.0645 15 H6 3.2462 -1.9748 -0.6950 H 1 UNK 0.2099 16 H7 1.7671 1.8285 1.0436 H 1 UNK 0.0584 17 H8 3.4885 2.0977 0.9909 H 1 UNK 0.0584 18 H9 1.6534 2.6297 -1.1229 H 1 UNK 0.2095 @BOND 1 1 2 1 2 1 5 1 3 8 7 1 4 2 3 1 5 5 7 1 6 5 4 1 7 6 4 1 8 4 3 1 9 2 9 1 10 2 10 1 11 3 11 1 12 3 12 1 13 4 13 1 14 5 14 1 15 6 15 1 16 7 16 1 17 7 17 1 18 8 18 1 @MOLECULE FDBF02894 28 29 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.9010 2.1690 0.0160 O.2 1 UNK -0.2673 2 C 4.3440 1.0320 0.1740 C.ar 1 UNK 0.2573 3 N 5.6880 0.6740 0.0380 N.ar 1 UNK -0.2944 4 C1 6.6200 1.7390 -0.3400 C.3 1 UNK 0.0279 5 C2 8.0780 1.4230 -0.0670 C.3 1 UNK -0.0321 6 C3 8.4020 0.0750 -0.6740 C.3 1 UNK -0.0182 7 C4 7.5580 -0.9940 -0.0080 C.3 1 UNK 0.1129 8 C5 6.0790 -0.6510 0.1390 C.ar 1 UNK 0.1413 9 N1 5.2670 -1.6240 0.4140 N.ar 1 UNK -0.2358 10 C6 3.9390 -1.3310 0.6020 C.ar 1 UNK 0.0483 11 C7 3.4180 -0.0910 0.5190 C.ar 1 UNK 0.0350 12 O1 7.6650 -2.1950 -0.7590 O.3 1 UNK -0.3841 13 C8 3.1070 -2.5510 0.8960 C.3 1 UNK -0.0219 14 C9 1.9860 0.2910 0.7590 C.3 1 UNK -0.0329 15 H 6.5085 1.9247 -1.3879 H 1 UNK 0.0493 16 H1 6.3739 2.5879 0.2631 H 1 UNK 0.0493 17 H2 8.6985 2.1752 -0.5076 H 1 UNK 0.0283 18 H3 8.2559 1.4010 0.9879 H 1 UNK 0.0283 19 H4 9.4386 -0.1440 -0.5242 H 1 UNK 0.0295 20 H5 8.1902 0.0954 -1.7226 H 1 UNK 0.0295 21 H6 7.9429 -1.0903 0.9857 H 1 UNK 0.0674 22 H7 7.3035 -2.0538 -1.6480 H 1 UNK 0.2104 23 H8 3.7361 -3.4164 0.9120 H 1 UNK 0.0293 24 H9 2.3617 -2.6658 0.1369 H 1 UNK 0.0293 25 H10 2.6319 -2.4378 1.8480 H 1 UNK 0.0293 26 H11 1.8701 1.3456 0.6201 H 1 UNK 0.0280 27 H12 1.7103 0.0306 1.7595 H 1 UNK 0.0280 28 H13 1.3571 -0.2310 0.0684 H 1 UNK 0.0280 @BOND 1 12 7 1 2 6 5 1 3 6 7 1 4 4 5 1 5 4 3 1 6 7 8 1 7 1 2 2 8 3 8 ar 9 3 2 ar 10 8 9 ar 11 2 11 ar 12 9 10 ar 13 11 10 ar 14 11 14 1 15 10 13 1 16 4 15 1 17 4 16 1 18 5 17 1 19 5 18 1 20 6 19 1 21 6 20 1 22 7 21 1 23 12 22 1 24 13 23 1 25 13 24 1 26 13 25 1 27 14 26 1 28 14 27 1 29 14 28 1 @MOLECULE FDBF02895 31 32 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.1810 0.2160 -0.5310 C.3 1 UNK -0.0610 2 O 3.9010 2.1690 0.0160 O.2 1 UNK -0.2673 3 C1 4.3440 1.0320 0.1740 C.ar 1 UNK 0.2575 4 N 5.6880 0.6740 0.0380 N.ar 1 UNK -0.2944 5 C2 6.6200 1.7390 -0.3400 C.3 1 UNK 0.0279 6 C3 8.0780 1.4230 -0.0670 C.3 1 UNK -0.0321 7 C4 8.4020 0.0750 -0.6740 C.3 1 UNK -0.0182 8 C5 7.5580 -0.9940 -0.0080 C.3 1 UNK 0.1129 9 C6 6.0790 -0.6510 0.1390 C.ar 1 UNK 0.1413 10 N1 5.2670 -1.6240 0.4140 N.ar 1 UNK -0.2357 11 C7 3.9390 -1.3310 0.6020 C.ar 1 UNK 0.0486 12 C8 3.4180 -0.0910 0.5190 C.ar 1 UNK 0.0378 13 O1 7.6650 -2.1950 -0.7590 O.3 1 UNK -0.3841 14 C9 3.1070 -2.5510 0.8960 C.3 1 UNK -0.0219 15 C10 1.9860 0.2910 0.7590 C.3 1 UNK -0.0237 16 H 0.1661 0.4921 -0.3346 H 1 UNK 0.0233 17 H1 1.2114 -0.7831 -0.9128 H 1 UNK 0.0233 18 H2 1.5998 0.8863 -1.2522 H 1 UNK 0.0233 19 H3 6.5085 1.9247 -1.3879 H 1 UNK 0.0493 20 H4 6.3739 2.5879 0.2631 H 1 UNK 0.0493 21 H5 8.6985 2.1752 -0.5076 H 1 UNK 0.0283 22 H6 8.2559 1.4010 0.9879 H 1 UNK 0.0283 23 H7 9.4386 -0.1440 -0.5242 H 1 UNK 0.0295 24 H8 8.1902 0.0954 -1.7226 H 1 UNK 0.0295 25 H9 7.9429 -1.0903 0.9857 H 1 UNK 0.0674 26 H10 7.3035 -2.0538 -1.6480 H 1 UNK 0.2104 27 H11 3.7361 -3.4164 0.9120 H 1 UNK 0.0293 28 H12 2.3617 -2.6658 0.1369 H 1 UNK 0.0293 29 H13 2.6319 -2.4378 1.8480 H 1 UNK 0.0293 30 H14 1.5604 -0.3784 1.4771 H 1 UNK 0.0313 31 H15 1.9565 1.2968 1.1227 H 1 UNK 0.0313 @BOND 1 13 8 1 2 7 6 1 3 7 8 1 4 1 15 1 5 5 6 1 6 5 4 1 7 8 9 1 8 2 3 2 9 4 9 ar 10 4 3 ar 11 9 10 ar 12 3 12 ar 13 10 11 ar 14 12 11 ar 15 12 15 1 16 11 14 1 17 1 16 1 18 1 17 1 19 1 18 1 20 5 19 1 21 5 20 1 22 6 21 1 23 6 22 1 24 7 23 1 25 7 24 1 26 8 25 1 27 13 26 1 28 14 27 1 29 14 28 1 30 14 29 1 31 15 30 1 32 15 31 1 @MOLECULE FDBF02896 25 26 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.9010 2.1690 0.0160 O.2 1 UNK -0.2676 2 C 4.3440 1.0320 0.1740 C.ar 1 UNK 0.2543 3 N 5.6880 0.6740 0.0380 N.ar 1 UNK -0.2946 4 C1 6.6200 1.7390 -0.3400 C.3 1 UNK 0.0279 5 C2 8.0780 1.4230 -0.0670 C.3 1 UNK -0.0321 6 C3 8.4020 0.0750 -0.6740 C.3 1 UNK -0.0182 7 C4 7.5580 -0.9940 -0.0080 C.3 1 UNK 0.1129 8 C5 6.0790 -0.6510 0.1390 C.ar 1 UNK 0.1413 9 N1 5.2670 -1.6240 0.4140 N.ar 1 UNK -0.2360 10 C6 3.9390 -1.3310 0.6020 C.ar 1 UNK 0.0454 11 C7 3.4180 -0.0910 0.5190 C.ar 1 UNK 0.0240 12 O1 7.6650 -2.1950 -0.7590 O.3 1 UNK -0.3841 13 C8 3.1070 -2.5510 0.8960 C.3 1 UNK -0.0221 14 H 6.3605 2.6206 0.2080 H 1 UNK 0.0493 15 H1 6.5280 1.8632 -1.3988 H 1 UNK 0.0493 16 H2 8.2488 1.3933 0.9889 H 1 UNK 0.0283 17 H3 8.7024 2.1775 -0.4981 H 1 UNK 0.0283 18 H4 9.4386 -0.1440 -0.5242 H 1 UNK 0.0295 19 H5 8.1902 0.0954 -1.7226 H 1 UNK 0.0295 20 H6 7.9429 -1.0903 0.9857 H 1 UNK 0.0674 21 H7 2.4140 0.0782 0.6878 H 1 UNK 0.0690 22 H8 7.3035 -2.0538 -1.6480 H 1 UNK 0.2104 23 H9 3.7361 -3.4164 0.9120 H 1 UNK 0.0293 24 H10 2.3617 -2.6658 0.1369 H 1 UNK 0.0293 25 H11 2.6319 -2.4378 1.8480 H 1 UNK 0.0293 @BOND 1 1 2 2 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 7 1 9 7 12 1 10 7 8 1 11 8 9 ar 12 9 10 ar 13 10 11 ar 14 10 13 1 15 4 14 1 16 4 15 1 17 5 16 1 18 5 17 1 19 6 18 1 20 6 19 1 21 7 20 1 22 11 21 1 23 12 22 1 24 13 23 1 25 13 24 1 26 13 25 1 @MOLECULE FDBF02898 23 23 0 0 0 SMALL GASTEIGER @ATOM 1 N 0.6750 1.7830 0.9510 N.4 1 UNK -0.3637 2 C 0.9280 0.4910 0.6220 C.3 1 UNK 0.0055 3 C1 -0.1860 -0.0760 0.0940 C.3 1 UNK -0.0208 4 C2 -1.1880 0.9250 0.0980 C.3 1 UNK 0.0598 5 C3 -0.6280 2.0650 0.6330 C.3 1 UNK 0.0253 6 C4 -0.3370 -1.4640 -0.3920 C.3 1 UNK -0.0376 7 C5 -1.1960 3.4050 0.8790 C.3 1 UNK -0.0237 8 O -3.1680 1.7850 -0.8480 O.2 1 UNK -0.2701 9 C6 -2.5450 0.8200 -0.3590 C.2 1 UNK 0.2458 10 N1 -3.1480 -0.4450 -0.2620 N.am 1 UNK -0.3144 11 C7 -4.4970 -0.7180 -0.7060 C.3 1 UNK 0.0004 12 H 1.3187 2.4116 1.3506 H 1 UNK 0.1650 13 H1 1.8323 0.0115 0.7537 H 1 UNK 0.0810 14 H2 -1.3346 -1.6099 -0.7504 H 1 UNK 0.0278 15 H3 -0.1428 -2.1457 0.4096 H 1 UNK 0.0278 16 H4 0.3571 -1.6411 -1.1869 H 1 UNK 0.0278 17 H5 -2.2187 3.4220 0.5648 H 1 UNK 0.0292 18 H6 -0.6411 4.1345 0.3269 H 1 UNK 0.0292 19 H7 -1.1400 3.6299 1.9236 H 1 UNK 0.0292 20 H8 -2.6259 -1.1830 0.1279 H 1 UNK 0.1487 21 H9 -4.9299 0.1766 -1.1024 H 1 UNK 0.0426 22 H10 -5.0822 -1.0612 0.1214 H 1 UNK 0.0426 23 H11 -4.4769 -1.4714 -1.4655 H 1 UNK 0.0426 @BOND 1 8 9 2 2 11 10 1 3 6 3 1 4 9 10 am 5 9 4 1 6 3 4 1 7 3 2 1 8 4 5 1 9 2 1 1 10 5 7 1 11 5 1 1 12 1 12 1 13 2 13 1 14 6 14 1 15 6 15 1 16 6 16 1 17 7 17 1 18 7 18 1 19 7 19 1 20 10 20 1 21 11 21 1 22 11 22 1 23 11 23 1 @MOLECULE FDBF02899 26 26 0 0 0 SMALL GASTEIGER @ATOM 1 N 0.6750 1.7830 0.9510 N.4 1 UNK -0.3637 2 C 0.9280 0.4910 0.6220 C.3 1 UNK 0.0055 3 C1 -0.1860 -0.0760 0.0940 C.3 1 UNK -0.0208 4 C2 -1.1880 0.9250 0.0980 C.3 1 UNK 0.0598 5 C3 -0.6280 2.0650 0.6330 C.3 1 UNK 0.0253 6 C4 -0.3370 -1.4640 -0.3920 C.3 1 UNK -0.0376 7 C5 -1.1960 3.4050 0.8790 C.3 1 UNK -0.0237 8 O -3.1680 1.7850 -0.8480 O.2 1 UNK -0.2701 9 C6 -2.5450 0.8200 -0.3590 C.2 1 UNK 0.2460 10 N1 -3.1480 -0.4450 -0.2620 N.am 1 UNK -0.3115 11 C7 -4.4970 -0.7180 -0.7060 C.3 1 UNK 0.0091 12 C8 -5.5030 -0.4870 0.4120 C.3 1 UNK -0.0495 13 H 1.3187 2.4116 1.3506 H 1 UNK 0.1650 14 H1 1.8323 0.0115 0.7537 H 1 UNK 0.0810 15 H2 -1.3346 -1.6099 -0.7504 H 1 UNK 0.0278 16 H3 -0.1428 -2.1457 0.4096 H 1 UNK 0.0278 17 H4 0.3571 -1.6411 -1.1869 H 1 UNK 0.0278 18 H5 -2.2187 3.4220 0.5648 H 1 UNK 0.0292 19 H6 -0.6411 4.1345 0.3269 H 1 UNK 0.0292 20 H7 -1.1400 3.6299 1.9236 H 1 UNK 0.0292 21 H8 -2.6259 -1.1830 0.1279 H 1 UNK 0.1490 22 H9 -4.5593 -1.7371 -1.0262 H 1 UNK 0.0459 23 H10 -4.7287 -0.0537 -1.5122 H 1 UNK 0.0459 24 H11 -5.2862 -1.1440 1.2282 H 1 UNK 0.0245 25 H12 -6.4905 -0.6825 0.0493 H 1 UNK 0.0245 26 H13 -5.4397 0.5280 0.7447 H 1 UNK 0.0245 @BOND 1 8 9 2 2 11 10 1 3 11 12 1 4 6 3 1 5 9 10 am 6 9 4 1 7 3 4 1 8 3 2 1 9 4 5 1 10 2 1 1 11 5 7 1 12 5 1 1 13 1 13 1 14 2 14 1 15 6 15 1 16 6 16 1 17 6 17 1 18 7 18 1 19 7 19 1 20 7 20 1 21 10 21 1 22 11 22 1 23 11 23 1 24 12 24 1 25 12 25 1 26 12 26 1 @MOLECULE FDBF02900 18 19 0 0 0 SMALL GASTEIGER @ATOM 1 F 7.3420 -1.9330 2.0240 F 1 UNK -0.2055 2 C 6.6650 -1.3120 1.0490 C.ar 1 UNK 0.1241 3 C1 5.3110 -1.0110 1.2320 C.ar 1 UNK -0.0168 4 C2 4.6470 -0.3690 0.2030 C.ar 1 UNK 0.0105 5 C3 3.2740 0.0930 0.0280 C.2 1 UNK 0.0389 6 C4 2.2520 0.0050 0.8810 C.2 1 UNK -0.0859 7 C5 3.1620 0.7240 -1.3290 C.2 1 UNK 0.2483 8 O 2.1660 1.2210 -1.8220 O.2 1 UNK -0.2699 9 N 4.4450 0.6020 -1.8710 N.am 1 UNK -0.2810 10 C6 5.3140 -0.0360 -0.9790 C.ar 1 UNK 0.0417 11 C7 6.6500 -0.3230 -1.1800 C.ar 1 UNK -0.0372 12 C8 7.3280 -0.9710 -0.1450 C.ar 1 UNK -0.0247 13 H 4.8235 -1.2601 2.1068 H 1 UNK 0.0653 14 H1 2.3859 -0.4398 1.8025 H 1 UNK 0.0542 15 H2 1.3276 0.3818 0.6193 H 1 UNK 0.0542 16 H3 4.7036 0.9235 -2.7649 H 1 UNK 0.1552 17 H4 7.1277 -0.0691 -2.0588 H 1 UNK 0.0637 18 H5 8.3274 -1.2027 -0.2570 H 1 UNK 0.0647 @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 6 2 8 5 7 1 9 7 8 2 10 7 9 am 11 9 10 1 12 10 11 ar 13 11 12 ar 14 3 13 1 15 6 14 1 16 6 15 1 17 9 16 1 18 11 17 1 19 12 18 1 @MOLECULE FDBF02901 16 16 0 0 0 SMALL GASTEIGER @ATOM 1 N 0.6750 1.7830 0.9510 N.4 1 UNK -0.3643 2 C 0.9280 0.4910 0.6220 C.3 1 UNK 0.0048 3 C1 -0.1860 -0.0760 0.0940 C.3 1 UNK -0.0329 4 C2 -1.1880 0.9250 0.0980 C.3 1 UNK -0.0385 5 C3 -0.6280 2.0650 0.6330 C.3 1 UNK 0.0131 6 C4 -0.3370 -1.4640 -0.3920 C.3 1 UNK -0.0383 7 C5 -1.1960 3.4050 0.8790 C.3 1 UNK -0.0245 8 H 1.3187 2.4116 1.3506 H 1 UNK 0.1650 9 H1 1.8323 0.0115 0.7537 H 1 UNK 0.0809 10 H2 -2.1582 0.8201 -0.2377 H 1 UNK 0.0638 11 H3 0.5880 -1.9876 -0.2690 H 1 UNK 0.0278 12 H4 -0.6051 -1.4520 -1.4278 H 1 UNK 0.0278 13 H5 -1.1032 -1.9570 0.1691 H 1 UNK 0.0278 14 H6 -0.4477 4.0356 1.3118 H 1 UNK 0.0292 15 H7 -2.0253 3.3231 1.5502 H 1 UNK 0.0292 16 H8 -1.5267 3.8276 -0.0467 H 1 UNK 0.0292 @BOND 1 1 2 1 2 1 5 1 3 2 3 1 4 3 4 1 5 3 6 1 6 4 5 1 7 5 7 1 8 1 8 1 9 2 9 1 10 4 10 1 11 6 11 1 12 6 12 1 13 6 13 1 14 7 14 1 15 7 15 1 16 7 16 1 @MOLECULE FDBF02902 30 33 0 0 0 SMALL GASTEIGER @ATOM 1 N -2.7920 -0.0000 1.5770 N.4 1 UNK 0.2278 2 C -2.9140 -1.2400 0.7920 C.3 1 UNK -0.0267 3 C1 -2.1830 -1.1880 -0.5650 C.3 1 UNK 0.0253 4 C2 -2.7500 0.0000 -1.3630 C.3 1 UNK -0.0296 5 C3 -2.1830 1.1880 -0.5650 C.3 1 UNK 0.0253 6 C4 -0.7650 0.7000 -0.4030 C.ar 1 UNK -0.0335 7 C5 -0.7650 -0.6990 -0.4030 C.ar 1 UNK -0.0335 8 C6 0.4060 -1.4070 -0.2300 C.ar 1 UNK -0.0303 9 C7 1.6010 -0.7100 -0.0630 C.ar 1 UNK 0.0894 10 N1 2.7470 -1.3910 0.1010 N.ar 1 UNK -0.2519 11 C8 3.8800 -0.6850 0.2610 C.ar 1 UNK 0.0464 12 C9 3.8800 0.6850 0.2610 C.ar 1 UNK 0.0464 13 N2 2.7470 1.3910 0.1000 N.ar 1 UNK -0.2519 14 C10 1.6010 0.7100 -0.0630 C.ar 1 UNK 0.0894 15 C11 0.4060 1.4070 -0.2300 C.ar 1 UNK -0.0303 16 C12 -2.9140 1.2400 0.7930 C.3 1 UNK -0.0267 17 H -1.8786 -0.0001 2.0309 H 1 UNK 0.2014 18 H1 -3.5690 -0.0002 2.2378 H 1 UNK 0.2014 19 H2 -3.9522 -1.4239 0.6098 H 1 UNK 0.0820 20 H3 -2.4562 -2.0194 1.3646 H 1 UNK 0.0820 21 H4 -2.2726 -2.1634 -0.9956 H 1 UNK 0.0401 22 H5 -3.8200 0.0000 -1.3606 H 1 UNK 0.0281 23 H6 -2.4871 0.0000 -2.4002 H 1 UNK 0.0281 24 H7 -2.2731 2.1633 -0.9959 H 1 UNK 0.0401 25 H8 0.3973 -2.4389 -0.2243 H 1 UNK 0.0642 26 H9 4.7723 -1.1879 0.3870 H 1 UNK 0.0845 27 H10 4.7722 1.1879 0.3878 H 1 UNK 0.0845 28 H11 0.3976 2.4389 -0.2243 H 1 UNK 0.0642 29 H12 -2.5041 2.0446 1.3670 H 1 UNK 0.0820 30 H13 -3.9543 1.3773 0.5838 H 1 UNK 0.0820 @BOND 1 1 2 1 2 1 16 1 3 2 3 1 4 3 4 1 5 3 7 1 6 4 5 1 7 5 6 1 8 5 16 1 9 6 7 ar 10 6 15 ar 11 7 8 ar 12 8 9 ar 13 9 10 ar 14 9 14 ar 15 10 11 ar 16 11 12 ar 17 12 13 ar 18 13 14 ar 19 14 15 ar 20 1 17 1 21 1 18 1 22 2 19 1 23 2 20 1 24 3 21 1 25 4 22 1 26 4 23 1 27 5 24 1 28 8 25 1 29 11 26 1 30 12 27 1 31 15 28 1 32 16 29 1 33 16 30 1 @MOLECULE FDBF02903 16 17 0 0 0 SMALL GASTEIGER @ATOM 1 N -1.8600 -0.9900 0.0540 N.ar 1 UNK -0.1571 2 N1 -1.1310 -2.1360 0.0110 N.ar 1 UNK -0.1571 3 C 0.2170 -2.0620 -0.0220 C.ar 1 UNK 0.0577 4 C1 0.9150 -0.8600 -0.0150 C.ar 1 UNK 0.0034 5 C2 0.1630 0.3230 0.0300 C.ar 1 UNK 0.0034 6 C3 -1.2210 0.2000 0.0630 C.ar 1 UNK 0.0577 7 C4 0.8210 1.5650 0.0390 C.ar 1 UNK -0.0525 8 C5 2.2150 1.6230 0.0040 C.ar 1 UNK -0.0611 9 C6 2.9620 0.4470 -0.0400 C.ar 1 UNK -0.0611 10 C7 2.3180 -0.7910 -0.0490 C.ar 1 UNK -0.0525 11 H 0.7557 -2.9417 -0.0540 H 1 UNK 0.0854 12 H1 -1.7889 1.0610 0.0960 H 1 UNK 0.0854 13 H2 0.2710 2.4376 0.0716 H 1 UNK 0.0624 14 H3 2.6932 2.5375 0.0107 H 1 UNK 0.0618 15 H4 3.9927 0.4919 -0.0660 H 1 UNK 0.0618 16 H5 2.8745 -1.6595 -0.0808 H 1 UNK 0.0624 @BOND 1 1 2 ar 2 1 6 ar 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 4 10 ar 7 5 6 ar 8 5 7 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar 12 3 11 1 13 6 12 1 14 7 13 1 15 8 14 1 16 9 15 1 17 10 16 1 @MOLECULE FDBF02904 14 14 0 0 0 SMALL GASTEIGER @ATOM 1 Cl 2.4380 -2.4780 1.2460 Cl 1 UNK -0.0815 2 C 2.8720 -0.9790 0.5040 C.ar 1 UNK 0.0644 3 C1 1.9020 -0.1200 -0.0190 C.ar 1 UNK 0.0788 4 C2 2.2940 1.0840 -0.6120 C.ar 1 UNK 0.1453 5 F 1.3770 1.9200 -1.1190 F 1 UNK -0.2035 6 C3 3.6450 1.4250 -0.6800 C.ar 1 UNK -0.0245 7 C4 4.6090 0.5640 -0.1560 C.ar 1 UNK -0.0576 8 C5 4.2230 -0.6380 0.4360 C.ar 1 UNK -0.0414 9 N 0.5320 -0.4390 0.0360 N.pl3 1 UNK -0.3546 10 H 3.9312 2.3145 -1.1181 H 1 UNK 0.0647 11 H1 5.6083 0.8166 -0.2064 H 1 UNK 0.0619 12 H2 4.9364 -1.2750 0.8237 H 1 UNK 0.0633 13 H3 -0.1335 0.1820 -0.3392 H 1 UNK 0.1424 14 H4 0.2393 -1.2831 0.4497 H 1 UNK 0.1424 @BOND 1 5 4 1 2 6 4 ar 3 6 7 ar 4 4 3 ar 5 7 8 ar 6 3 9 1 7 3 2 ar 8 8 2 ar 9 2 1 1 10 6 10 1 11 7 11 1 12 8 12 1 13 9 13 1 14 9 14 1 @MOLECULE FDBF02905 20 20 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.8340 -0.0780 -0.4410 C.ar 1 UNK -0.0417 2 C1 -0.6310 0.3570 0.1160 C.ar 1 UNK -0.0582 3 C2 -0.5690 1.5920 0.7620 C.ar 1 UNK -0.0612 4 C3 -1.7080 2.3910 0.8500 C.ar 1 UNK -0.0588 5 C4 -2.9110 1.9560 0.2930 C.ar 1 UNK -0.0502 6 C5 -2.9730 0.7210 -0.3530 C.ar 1 UNK -0.0553 7 C6 -4.1290 2.8110 0.3880 C.3 1 UNK -0.0397 8 C7 -1.9290 -1.3970 -1.1370 C.3 1 UNK 0.0120 9 O -2.4270 -3.7120 -0.8900 O.co2 1 UNK -0.5495 10 C8 -2.3030 -2.5390 -0.2150 C.2 1 UNK 0.0460 11 O1 -2.4780 -2.4430 0.9920 O.co2 1 UNK -0.5495 12 H 0.2122 -0.2343 0.0502 H 1 UNK 0.0620 13 H1 0.3203 1.9142 1.1748 H 1 UNK 0.0618 14 H2 -1.6613 3.3047 1.3274 H 1 UNK 0.0620 15 H3 -3.8623 0.3988 -0.7658 H 1 UNK 0.0623 16 H4 -4.9489 2.3183 -0.0914 H 1 UNK 0.0278 17 H5 -3.9451 3.7485 -0.0939 H 1 UNK 0.0278 18 H6 -4.3669 2.9797 1.4175 H 1 UNK 0.0278 19 H7 -0.9798 -1.6158 -1.5799 H 1 UNK 0.0373 20 H8 -2.7067 -1.3132 -1.8671 H 1 UNK 0.0373 @BOND 1 8 1 1 2 8 10 1 3 9 10 ar 4 1 6 ar 5 1 2 ar 6 6 5 ar 7 10 11 ar 8 2 3 ar 9 5 7 1 10 5 4 ar 11 3 4 ar 12 2 12 1 13 3 13 1 14 4 14 1 15 6 15 1 16 7 16 1 17 7 17 1 18 7 18 1 19 8 19 1 20 8 20 1 @MOLECULE FDBF02907 28 28 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.0000 0.5210 -0.2720 C.ar 1 UNK -0.0418 2 C1 4.5410 1.0520 0.8870 C.ar 1 UNK -0.0549 3 C2 5.7430 0.5410 1.3760 C.ar 1 UNK -0.0199 4 C3 6.3880 -0.4940 0.6990 C.ar 1 UNK 0.1169 5 C4 5.8310 -1.0180 -0.4670 C.ar 1 UNK -0.0199 6 C5 4.6280 -0.5070 -0.9560 C.ar 1 UNK -0.0549 7 O 7.5610 -0.9930 1.1770 O.3 1 UNK -0.5068 8 C6 1.4540 0.3540 -0.2520 C.3 1 UNK -0.0217 9 C7 1.4240 -1.1300 -0.6190 C.3 1 UNK -0.0213 10 N 0.2460 0.9870 -0.7910 N.4 1 UNK 0.2270 11 C8 -0.9470 0.3650 -0.2390 C.3 1 UNK -0.0446 12 C9 2.6980 1.0740 -0.8020 C.3 1 UNK 0.0152 13 H 4.0597 1.8179 1.3837 H 1 UNK 0.0621 14 H1 6.1553 0.9287 2.2389 H 1 UNK 0.0654 15 H2 6.3083 -1.7835 -0.9682 H 1 UNK 0.0654 16 H3 4.2106 -0.8909 -1.8182 H 1 UNK 0.0621 17 H4 7.9943 -1.6883 0.7222 H 1 UNK 0.2921 18 H5 1.4927 0.4325 0.8144 H 1 UNK 0.0851 19 H6 1.3851 -1.2335 -1.6833 H 1 UNK 0.0284 20 H7 0.5599 -1.5875 -0.1843 H 1 UNK 0.0284 21 H8 2.3060 -1.6075 -0.2463 H 1 UNK 0.0284 22 H9 0.2383 0.8850 -1.8059 H 1 UNK 0.2013 23 H10 0.2502 1.9746 -0.5359 H 1 UNK 0.2013 24 H11 -0.9620 -0.6724 -0.5007 H 1 UNK 0.0777 25 H12 -1.8163 0.8457 -0.6366 H 1 UNK 0.0777 26 H13 -0.9405 0.4640 0.8264 H 1 UNK 0.0777 27 H14 2.6995 0.9803 -1.8679 H 1 UNK 0.0368 28 H15 2.6371 2.0937 -0.4834 H 1 UNK 0.0368 @BOND 1 6 5 ar 2 6 1 ar 3 12 1 1 4 12 8 1 5 10 8 1 6 10 11 1 7 9 8 1 8 5 4 ar 9 1 2 ar 10 4 7 1 11 4 3 ar 12 2 3 ar 13 2 13 1 14 3 14 1 15 5 15 1 16 6 16 1 17 7 17 1 18 8 18 1 19 9 19 1 20 9 20 1 21 9 21 1 22 10 22 1 23 10 23 1 24 11 24 1 25 11 25 1 26 11 26 1 27 12 27 1 28 12 28 1 @MOLECULE FDBF02908 18 18 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.1050 -4.1700 1.6340 O.2 1 UNK -0.3592 2 N -1.1090 -3.6860 1.1590 N.ar 1 UNK -0.0734 3 C -0.8390 -3.2170 -0.0620 C.ar 1 UNK 0.1678 4 C1 0.5140 -3.3760 -0.4090 C.ar 1 UNK 0.0125 5 C2 1.0630 -3.9790 0.6910 C.ar 1 UNK 0.1350 6 C3 2.4170 -4.4360 1.0300 C.3 1 UNK -0.0037 7 O1 -1.6970 -2.2040 -2.0100 O.2 1 UNK -0.2684 8 C4 -1.9110 -2.6210 -0.8720 C.2 1 UNK 0.2655 9 N1 -3.1720 -2.5900 -0.2800 N.am 1 UNK -0.3131 10 C5 -4.3280 -2.0660 -0.9560 C.3 1 UNK 0.0004 11 H 0.9832 -3.1025 -1.2865 H 1 UNK 0.0676 12 H1 3.0773 -4.2318 0.2132 H 1 UNK 0.0309 13 H2 2.4008 -5.4887 1.2209 H 1 UNK 0.0309 14 H3 2.7594 -3.9204 1.9029 H 1 UNK 0.0309 15 H4 -3.2753 -2.9396 0.6345 H 1 UNK 0.1487 16 H5 -4.0481 -1.7293 -1.9323 H 1 UNK 0.0426 17 H6 -4.7270 -1.2458 -0.3966 H 1 UNK 0.0426 18 H7 -5.0690 -2.8330 -1.0421 H 1 UNK 0.0426 @BOND 1 7 8 2 2 10 9 1 3 8 9 am 4 8 3 1 5 4 3 ar 6 4 5 ar 7 3 2 ar 8 5 6 1 9 5 1 ar 10 2 1 ar 11 4 11 1 12 6 12 1 13 6 13 1 14 6 14 1 15 9 15 1 16 10 16 1 17 10 17 1 18 10 18 1 @MOLECULE FDBF02909 21 21 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.1050 -4.1700 1.6340 O.2 1 UNK -0.3592 2 N -1.1090 -3.6860 1.1590 N.ar 1 UNK -0.0734 3 C -0.8390 -3.2170 -0.0620 C.ar 1 UNK 0.1678 4 C1 0.5140 -3.3760 -0.4090 C.ar 1 UNK 0.0125 5 C2 1.0630 -3.9790 0.6910 C.ar 1 UNK 0.1350 6 C3 2.4170 -4.4360 1.0300 C.3 1 UNK -0.0037 7 O1 -1.6970 -2.2040 -2.0100 O.2 1 UNK -0.2684 8 C4 -1.9110 -2.6210 -0.8720 C.2 1 UNK 0.2657 9 N1 -3.1720 -2.5900 -0.2800 N.am 1 UNK -0.3103 10 C5 -4.3280 -2.0660 -0.9560 C.3 1 UNK 0.0091 11 C6 -4.9550 -0.8820 -0.2080 C.3 1 UNK -0.0495 12 H 0.9832 -3.1025 -1.2865 H 1 UNK 0.0676 13 H1 3.0773 -4.2318 0.2132 H 1 UNK 0.0309 14 H2 2.4008 -5.4887 1.2209 H 1 UNK 0.0309 15 H3 2.7594 -3.9204 1.9029 H 1 UNK 0.0309 16 H4 -3.2753 -2.9396 0.6345 H 1 UNK 0.1490 17 H5 -5.0579 -2.8437 -1.0421 H 1 UNK 0.0459 18 H6 -4.0137 -1.7158 -1.9170 H 1 UNK 0.0459 19 H7 -5.2797 -1.2031 0.7597 H 1 UNK 0.0245 20 H8 -5.7934 -0.5140 -0.7616 H 1 UNK 0.0245 21 H9 -4.2291 -0.1033 -0.1004 H 1 UNK 0.0245 @BOND 1 7 8 2 2 10 9 1 3 10 11 1 4 8 9 am 5 8 3 1 6 4 3 ar 7 4 5 ar 8 3 2 ar 9 5 6 1 10 5 1 ar 11 2 1 ar 12 4 12 1 13 6 13 1 14 6 14 1 15 6 15 1 16 9 16 1 17 10 17 1 18 10 18 1 19 11 19 1 20 11 20 1 21 11 21 1 @MOLECULE FDBF02910 16 16 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.6540 1.3110 -0.4430 C.3 1 UNK 0.0862 2 O -0.7850 1.4380 -1.8590 O.3 1 UNK -0.3889 3 N 1.2190 -0.2150 -0.6070 N.ar 1 UNK -0.2540 4 C1 0.7850 0.9640 -0.1310 C.ar 1 UNK 0.0668 5 C2 1.5340 1.8560 0.6000 C.ar 1 UNK -0.0347 6 C3 2.8530 1.5070 0.8690 C.ar 1 UNK -0.0169 7 C4 3.3560 0.2980 0.4010 C.ar 1 UNK 0.1349 8 C5 2.5050 -0.5200 -0.3250 C.ar 1 UNK 0.0693 9 O1 4.6420 -0.0530 0.6590 O.3 1 UNK -0.5052 10 H -1.2991 0.5348 -0.0877 H 1 UNK 0.0622 11 H1 -0.9257 2.2278 0.0372 H 1 UNK 0.0622 12 H2 -0.5363 0.6018 -2.2830 H 1 UNK 0.2099 13 H3 1.1342 2.7466 0.9348 H 1 UNK 0.0637 14 H4 3.4562 2.1428 1.4139 H 1 UNK 0.0655 15 H5 2.8765 -1.4181 -0.6720 H 1 UNK 0.0867 16 H6 4.9777 -0.8684 0.3421 H 1 UNK 0.2922 @BOND 1 2 1 1 2 3 8 ar 3 3 4 ar 4 1 4 1 5 8 7 ar 6 4 5 ar 7 7 9 1 8 7 6 ar 9 5 6 ar 10 1 10 1 11 1 11 1 12 2 12 1 13 5 13 1 14 6 14 1 15 8 15 1 16 9 16 1 @MOLECULE FDBF02911 16 16 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.9960 -1.8300 -0.8500 C.3 1 UNK 0.0897 2 O 2.7380 -2.8060 0.1500 O.3 1 UNK -0.3888 3 N 1.2190 -0.2150 -0.6070 N.ar 1 UNK -0.2539 4 C1 0.7850 0.9640 -0.1310 C.ar 1 UNK 0.0282 5 C2 1.5340 1.8560 0.6000 C.ar 1 UNK -0.0401 6 C3 2.8530 1.5070 0.8690 C.ar 1 UNK -0.0169 7 C4 3.3560 0.2980 0.4010 C.ar 1 UNK 0.1403 8 C5 2.5050 -0.5200 -0.3250 C.ar 1 UNK 0.1077 9 O1 4.6420 -0.0530 0.6590 O.3 1 UNK -0.5049 10 H 4.0463 -1.7757 -1.0471 H 1 UNK 0.0624 11 H1 2.5010 -2.0826 -1.7644 H 1 UNK 0.0624 12 H2 3.1949 -2.5584 0.9690 H 1 UNK 0.2099 13 H3 -0.1939 1.2222 -0.3310 H 1 UNK 0.0829 14 H4 1.1342 2.7466 0.9348 H 1 UNK 0.0634 15 H5 3.4562 2.1428 1.4139 H 1 UNK 0.0655 16 H6 4.9777 -0.8684 0.3421 H 1 UNK 0.2922 @BOND 1 1 8 1 2 1 2 1 3 3 8 ar 4 3 4 ar 5 8 7 ar 6 4 5 ar 7 7 9 1 8 7 6 ar 9 5 6 ar 10 1 10 1 11 1 11 1 12 2 12 1 13 4 13 1 14 5 14 1 15 6 15 1 16 9 16 1 @MOLECULE FDBF02912 19 19 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.6540 1.3110 -0.4430 C.3 1 UNK 0.0942 2 O -0.7850 1.4380 -1.8590 O.3 1 UNK -0.3859 3 C1 -1.6170 0.2420 0.0860 C.3 1 UNK -0.0333 4 N 1.2190 -0.2150 -0.6070 N.ar 1 UNK -0.2537 5 C2 0.7850 0.9640 -0.1310 C.ar 1 UNK 0.0696 6 C3 1.5340 1.8560 0.6000 C.ar 1 UNK -0.0344 7 C4 2.8530 1.5070 0.8690 C.ar 1 UNK -0.0169 8 C5 3.3560 0.2980 0.4010 C.ar 1 UNK 0.1349 9 C6 2.5050 -0.5200 -0.3250 C.ar 1 UNK 0.0693 10 O1 4.6420 -0.0530 0.6590 O.3 1 UNK -0.5052 11 H -0.9080 2.2310 0.0407 H 1 UNK 0.0656 12 H1 -0.5516 0.5969 -2.2820 H 1 UNK 0.2103 13 H2 -1.3952 -0.6976 -0.3754 H 1 UNK 0.0258 14 H3 -2.6234 0.5234 -0.1438 H 1 UNK 0.0258 15 H4 -1.5045 0.1540 1.1464 H 1 UNK 0.0258 16 H5 1.1342 2.7466 0.9348 H 1 UNK 0.0637 17 H6 3.4562 2.1428 1.4139 H 1 UNK 0.0655 18 H7 2.8765 -1.4181 -0.6720 H 1 UNK 0.0867 19 H8 4.9777 -0.8684 0.3421 H 1 UNK 0.2922 @BOND 1 2 1 1 2 4 9 ar 3 4 5 ar 4 1 5 1 5 1 3 1 6 9 8 ar 7 5 6 ar 8 8 10 1 9 8 7 ar 10 6 7 ar 11 1 11 1 12 2 12 1 13 3 13 1 14 3 14 1 15 3 15 1 16 6 16 1 17 7 17 1 18 9 18 1 19 10 19 1 @MOLECULE FDBF02913 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 N 1.2190 -0.2150 -0.6070 N.ar 1 UNK -0.2596 2 C 0.7850 0.9640 -0.1310 C.ar 1 UNK 0.0278 3 C1 1.5340 1.8560 0.6000 C.ar 1 UNK -0.0401 4 C2 2.8530 1.5070 0.8690 C.ar 1 UNK -0.0172 5 C3 3.3560 0.2980 0.4010 C.ar 1 UNK 0.1349 6 C4 2.5050 -0.5200 -0.3250 C.ar 1 UNK 0.0689 7 O 4.6420 -0.0530 0.6590 O.3 1 UNK -0.5053 8 H -0.1939 1.2222 -0.3310 H 1 UNK 0.0829 9 H1 1.1342 2.7466 0.9348 H 1 UNK 0.0634 10 H2 3.4562 2.1428 1.4139 H 1 UNK 0.0655 11 H3 2.8765 -1.4181 -0.6720 H 1 UNK 0.0867 12 H4 5.1942 0.5208 1.1528 H 1 UNK 0.2922 @BOND 1 1 2 ar 2 1 6 ar 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 5 7 1 7 5 6 ar 8 2 8 1 9 3 9 1 10 4 10 1 11 6 11 1 12 7 12 1 @MOLECULE FDBF02914 16 16 0 0 0 SMALL GASTEIGER @ATOM 1 O -2.6030 -1.5450 -0.2880 O.3 1 UNK -0.5068 2 C -1.3400 -2.0360 -0.4800 C.ar 1 UNK 0.1171 3 C1 -0.5690 -2.4260 0.6150 C.ar 1 UNK -0.0173 4 C2 0.7180 -2.9260 0.4200 C.ar 1 UNK -0.0470 5 C3 1.2350 -3.0360 -0.8710 C.ar 1 UNK -0.0586 6 C4 0.4650 -2.6460 -1.9660 C.ar 1 UNK -0.0581 7 C5 -0.8230 -2.1460 -1.7710 C.ar 1 UNK -0.0202 8 C6 1.5430 -3.3420 1.5910 C.3 1 UNK -0.0396 9 H -3.1207 -1.2831 -1.0238 H 1 UNK 0.2921 10 H1 -0.9513 -2.3444 1.5701 H 1 UNK 0.0657 11 H2 2.1875 -3.4061 -1.0156 H 1 UNK 0.0620 12 H3 0.8478 -2.7272 -2.9209 H 1 UNK 0.0619 13 H4 -1.3930 -1.8577 -2.5816 H 1 UNK 0.0654 14 H5 2.4932 -3.6966 1.2499 H 1 UNK 0.0278 15 H6 1.0403 -4.1233 2.1219 H 1 UNK 0.0278 16 H7 1.6873 -2.5045 2.2412 H 1 UNK 0.0278 @BOND 1 6 7 ar 2 6 5 ar 3 7 2 ar 4 5 4 ar 5 2 1 1 6 2 3 ar 7 4 3 ar 8 4 8 1 9 1 9 1 10 3 10 1 11 5 11 1 12 6 12 1 13 7 13 1 14 8 14 1 15 8 15 1 16 8 16 1 @MOLECULE FDBF02915 21 21 0 0 0 SMALL GASTEIGER @ATOM 1 N -2.2550 1.9480 0.0510 N.4 1 UNK 0.2188 2 C 0.5850 2.6280 -0.4140 C.ar 1 UNK -0.0423 3 C1 0.8280 2.0390 0.8270 C.ar 1 UNK -0.0584 4 C2 1.8770 1.1330 0.9760 C.ar 1 UNK -0.0615 5 C3 2.6850 0.8160 -0.1170 C.ar 1 UNK -0.0617 6 C4 2.4420 1.4050 -1.3580 C.ar 1 UNK -0.0615 7 C5 1.3930 2.3110 -1.5060 C.ar 1 UNK -0.0584 8 C6 -0.5490 3.6080 -0.5740 C.3 1 UNK 0.0126 9 C7 -1.8480 2.9040 -0.9700 C.3 1 UNK -0.0313 10 H -3.1216 1.4928 -0.2356 H 1 UNK 0.1994 11 H1 -2.4034 2.4363 0.9341 H 1 UNK 0.1994 12 H2 -1.5250 1.2456 0.1694 H 1 UNK 0.1994 13 H3 0.2309 2.2741 1.6352 H 1 UNK 0.0620 14 H4 2.0560 0.6969 1.8940 H 1 UNK 0.0618 15 H5 3.4621 0.1459 -0.0071 H 1 UNK 0.0618 16 H6 3.0388 1.1700 -2.1665 H 1 UNK 0.0618 17 H7 1.2141 2.7474 -2.4239 H 1 UNK 0.0620 18 H8 -0.6998 4.1195 0.3537 H 1 UNK 0.0365 19 H9 -0.2902 4.2963 -1.3513 H 1 UNK 0.0365 20 H10 -1.6979 2.3863 -1.8943 H 1 UNK 0.0816 21 H11 -2.6172 3.6404 -1.0739 H 1 UNK 0.0816 @BOND 1 7 6 ar 2 7 2 ar 3 6 5 ar 4 9 8 1 5 9 1 1 6 8 2 1 7 2 3 ar 8 5 4 ar 9 3 4 ar 10 1 10 1 11 1 11 1 12 1 12 1 13 3 13 1 14 4 14 1 15 5 15 1 16 6 16 1 17 7 17 1 18 8 18 1 19 8 19 1 20 9 20 1 21 9 21 1 @MOLECULE FDBF02916 23 23 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.8420 -0.8540 0.9340 C.3 1 UNK 0.1126 2 O -2.6030 -1.5450 -0.2880 O.3 1 UNK -0.4897 3 C1 -3.9060 0.2160 0.6960 C.3 1 UNK 0.0783 4 O1 -5.0950 -0.4210 0.2210 O.3 1 UNK -0.3917 5 C2 -1.3400 -2.0360 -0.4800 C.ar 1 UNK 0.1209 6 C3 -0.5690 -2.4260 0.6150 C.ar 1 UNK -0.0170 7 C4 0.7180 -2.9260 0.4200 C.ar 1 UNK -0.0470 8 C5 1.2350 -3.0360 -0.8710 C.ar 1 UNK -0.0586 9 C6 0.4650 -2.6460 -1.9660 C.ar 1 UNK -0.0581 10 C7 -0.8230 -2.1460 -1.7710 C.ar 1 UNK -0.0199 11 C8 1.5430 -3.3420 1.5910 C.3 1 UNK -0.0396 12 H -1.9366 -0.3924 1.2688 H 1 UNK 0.0720 13 H1 -3.1799 -1.5424 1.6802 H 1 UNK 0.0720 14 H2 -4.1130 0.7286 1.6121 H 1 UNK 0.0591 15 H3 -3.5572 0.9243 -0.0262 H 1 UNK 0.0591 16 H4 -5.4046 -1.0611 0.8808 H 1 UNK 0.2095 17 H5 -0.9513 -2.3444 1.5701 H 1 UNK 0.0657 18 H6 2.1875 -3.4061 -1.0156 H 1 UNK 0.0620 19 H7 0.8478 -2.7272 -2.9209 H 1 UNK 0.0619 20 H8 -1.3930 -1.8577 -2.5816 H 1 UNK 0.0654 21 H9 2.4932 -3.6966 1.2499 H 1 UNK 0.0278 22 H10 1.0403 -4.1233 2.1219 H 1 UNK 0.0278 23 H11 1.6873 -2.5045 2.2412 H 1 UNK 0.0278 @BOND 1 9 10 ar 2 9 8 ar 3 10 5 ar 4 8 7 ar 5 5 2 1 6 5 6 ar 7 2 1 1 8 4 3 1 9 7 6 ar 10 7 11 1 11 3 1 1 12 1 12 1 13 1 13 1 14 3 14 1 15 3 15 1 16 4 16 1 17 6 17 1 18 8 18 1 19 9 19 1 20 10 20 1 21 11 21 1 22 11 22 1 23 11 23 1 @MOLECULE FDBF02917 25 25 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.5850 2.6280 -0.4140 C.ar 1 UNK -0.0389 2 C1 0.8280 2.0390 0.8270 C.ar 1 UNK -0.0166 3 C2 1.8770 1.1330 0.9760 C.ar 1 UNK 0.1204 4 C3 2.6850 0.8160 -0.1170 C.ar 1 UNK -0.0199 5 C4 2.4420 1.4050 -1.3580 C.ar 1 UNK -0.0580 6 C5 1.3930 2.3110 -1.5060 C.ar 1 UNK -0.0582 7 N -2.2550 1.9480 0.0510 N.4 1 UNK 0.2188 8 O 2.1060 0.5650 2.1930 O.3 1 UNK -0.4951 9 C6 1.2350 0.9430 3.2570 C.3 1 UNK 0.0788 10 C7 -0.5490 3.6080 -0.5740 C.3 1 UNK 0.0127 11 C8 -1.8480 2.9040 -0.9700 C.3 1 UNK -0.0313 12 H 0.2309 2.2741 1.6352 H 1 UNK 0.0657 13 H1 3.4621 0.1459 -0.0071 H 1 UNK 0.0654 14 H2 3.0388 1.1700 -2.1665 H 1 UNK 0.0619 15 H3 1.2141 2.7474 -2.4239 H 1 UNK 0.0620 16 H4 -3.1216 1.4928 -0.2356 H 1 UNK 0.1994 17 H5 -2.4034 2.4363 0.9341 H 1 UNK 0.1994 18 H6 -1.5250 1.2456 0.1694 H 1 UNK 0.1994 19 H7 1.5208 0.4297 4.1513 H 1 UNK 0.0660 20 H8 0.2284 0.6838 3.0031 H 1 UNK 0.0660 21 H9 1.3023 1.9991 3.4149 H 1 UNK 0.0660 22 H10 -0.6998 4.1195 0.3537 H 1 UNK 0.0365 23 H11 -0.2902 4.2963 -1.3513 H 1 UNK 0.0365 24 H12 -1.6979 2.3863 -1.8943 H 1 UNK 0.0816 25 H13 -2.6172 3.6404 -1.0739 H 1 UNK 0.0816 @BOND 1 6 5 ar 2 6 1 ar 3 5 4 ar 4 11 10 1 5 11 7 1 6 10 1 1 7 1 2 ar 8 4 3 ar 9 2 3 ar 10 3 8 1 11 8 9 1 12 2 12 1 13 4 13 1 14 5 14 1 15 6 15 1 16 7 16 1 17 7 17 1 18 7 18 1 19 9 19 1 20 9 20 1 21 9 21 1 22 10 22 1 23 10 23 1 24 11 24 1 25 11 25 1 @MOLECULE FDBF02918 25 25 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.5850 2.6280 -0.4140 C.ar 1 UNK -0.0421 2 C1 0.8280 2.0390 0.8270 C.ar 1 UNK -0.0549 3 C2 1.8770 1.1330 0.9760 C.ar 1 UNK -0.0197 4 C3 2.6850 0.8160 -0.1170 C.ar 1 UNK 0.1201 5 C4 2.4420 1.4050 -1.3580 C.ar 1 UNK -0.0197 6 C5 1.3930 2.3110 -1.5060 C.ar 1 UNK -0.0549 7 N -2.2550 1.9480 0.0510 N.4 1 UNK 0.2188 8 O 3.7130 -0.0680 0.0160 O.3 1 UNK -0.4951 9 C6 4.4900 -0.3380 -1.1490 C.3 1 UNK 0.0788 10 C7 -0.5490 3.6080 -0.5740 C.3 1 UNK 0.0126 11 C8 -1.8480 2.9040 -0.9700 C.3 1 UNK -0.0313 12 H 0.2309 2.2741 1.6352 H 1 UNK 0.0621 13 H1 2.0560 0.6969 1.8940 H 1 UNK 0.0654 14 H2 3.0388 1.1700 -2.1665 H 1 UNK 0.0654 15 H3 1.2141 2.7474 -2.4239 H 1 UNK 0.0621 16 H4 -3.1216 1.4928 -0.2356 H 1 UNK 0.1994 17 H5 -2.4034 2.4363 0.9341 H 1 UNK 0.1994 18 H6 -1.5250 1.2456 0.1694 H 1 UNK 0.1994 19 H7 5.2586 -1.0429 -0.9096 H 1 UNK 0.0660 20 H8 4.9351 0.5698 -1.4991 H 1 UNK 0.0660 21 H9 3.8593 -0.7435 -1.9123 H 1 UNK 0.0660 22 H10 -0.6998 4.1195 0.3537 H 1 UNK 0.0365 23 H11 -0.2902 4.2963 -1.3513 H 1 UNK 0.0365 24 H12 -1.6979 2.3863 -1.8943 H 1 UNK 0.0816 25 H13 -2.6172 3.6404 -1.0739 H 1 UNK 0.0816 @BOND 1 6 5 ar 2 6 1 ar 3 5 4 ar 4 9 8 1 5 11 10 1 6 11 7 1 7 10 1 1 8 1 2 ar 9 4 8 1 10 4 3 ar 11 2 3 ar 12 2 12 1 13 3 13 1 14 5 14 1 15 6 15 1 16 7 16 1 17 7 17 1 18 7 18 1 19 9 19 1 20 9 20 1 21 9 21 1 22 10 22 1 23 10 23 1 24 11 24 1 25 11 25 1 @MOLECULE FDBF02919 26 26 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.8420 -0.8540 0.9340 C.3 1 UNK 0.1151 2 C1 -1.3400 -2.0360 -0.4800 C.ar 1 UNK 0.1209 3 C2 -0.5690 -2.4260 0.6150 C.ar 1 UNK -0.0170 4 C3 0.7180 -2.9260 0.4200 C.ar 1 UNK -0.0470 5 C4 1.2350 -3.0360 -0.8710 C.ar 1 UNK -0.0586 6 C5 0.4650 -2.6460 -1.9660 C.ar 1 UNK -0.0581 7 C6 -0.8230 -2.1460 -1.7710 C.ar 1 UNK -0.0199 8 C7 1.5430 -3.3420 1.5910 C.3 1 UNK -0.0396 9 O -2.6030 -1.5450 -0.2880 O.3 1 UNK -0.4894 10 C8 -3.9060 0.2160 0.6960 C.3 1 UNK 0.0864 11 O1 -5.0950 -0.4210 0.2210 O.3 1 UNK -0.3887 12 C9 -3.4860 1.2700 -0.3320 C.3 1 UNK -0.0357 13 H -1.9366 -0.3924 1.2688 H 1 UNK 0.0722 14 H1 -3.1799 -1.5424 1.6802 H 1 UNK 0.0722 15 H2 -0.9513 -2.3444 1.5701 H 1 UNK 0.0657 16 H3 2.1875 -3.4061 -1.0156 H 1 UNK 0.0620 17 H4 0.8478 -2.7272 -2.9209 H 1 UNK 0.0619 18 H5 -1.3930 -1.8577 -2.5816 H 1 UNK 0.0654 19 H6 2.4932 -3.6966 1.2499 H 1 UNK 0.0278 20 H7 1.0403 -4.1233 2.1219 H 1 UNK 0.0278 21 H8 1.6873 -2.5045 2.2412 H 1 UNK 0.0278 22 H9 -4.0592 0.7189 1.6280 H 1 UNK 0.0624 23 H10 -4.9103 -0.8625 -0.6227 H 1 UNK 0.2099 24 H11 -3.3239 0.7996 -1.2793 H 1 UNK 0.0256 25 H12 -2.5820 1.7427 -0.0092 H 1 UNK 0.0256 26 H13 -4.2586 2.0043 -0.4260 H 1 UNK 0.0256 @BOND 1 6 7 ar 2 6 5 ar 3 7 2 ar 4 5 4 ar 5 2 9 1 6 2 3 ar 7 12 10 1 8 9 1 1 9 11 10 1 10 4 3 ar 11 4 8 1 12 10 1 1 13 1 13 1 14 1 14 1 15 3 15 1 16 5 16 1 17 6 17 1 18 7 18 1 19 8 19 1 20 8 20 1 21 8 21 1 22 10 22 1 23 11 23 1 24 12 24 1 25 12 25 1 26 12 26 1 @MOLECULE FDBF02920 17 17 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 0.3484 3 N -3.5170 0.3160 0.2420 N.ar 1 UNK -0.2994 4 C1 -3.2070 -0.2120 1.4780 C.ar 1 UNK 0.0108 5 C2 -2.0720 -0.8760 1.7020 C.ar 1 UNK -0.0272 6 C3 -1.2020 -0.9890 0.5240 C.ar 1 UNK 0.0344 7 N1 -1.4520 -0.5120 -0.6490 N.ar 1 UNK -0.2013 8 C4 -4.7750 1.0320 0.0640 C.3 1 UNK 0.0247 9 C5 -4.5830 2.5070 0.3580 C.3 1 UNK -0.0470 10 H -3.8751 -0.0893 2.2549 H 1 UNK 0.0811 11 H1 -1.8269 -1.2750 2.6216 H 1 UNK 0.0647 12 H2 -0.3109 -1.4952 0.6451 H 1 UNK 0.0832 13 H3 -5.5079 0.6307 0.7323 H 1 UNK 0.0490 14 H4 -5.1024 0.9171 -0.9482 H 1 UNK 0.0490 15 H5 -4.2554 2.6294 1.3692 H 1 UNK 0.0247 16 H6 -5.5104 3.0221 0.2187 H 1 UNK 0.0247 17 H7 -3.8477 2.9104 -0.3065 H 1 UNK 0.0247 @BOND 1 1 2 2 2 2 7 ar 3 2 3 ar 4 7 6 ar 5 8 3 1 6 8 9 1 7 3 4 ar 8 6 5 ar 9 4 5 ar 10 4 10 1 11 5 11 1 12 6 12 1 13 8 13 1 14 8 14 1 15 9 15 1 16 9 16 1 17 9 17 1 @MOLECULE FDBF02921 11 11 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 0.3460 3 N -3.5170 0.3160 0.2420 N.am 1 UNK -0.1738 4 C1 -3.2070 -0.2120 1.4780 C.2 1 UNK 0.0044 5 C2 -2.0720 -0.8760 1.7020 C.3 1 UNK 0.0141 6 C3 -1.2020 -0.9890 0.5240 C.2 1 UNK 0.0044 7 N1 -1.4520 -0.5120 -0.6490 N.am 1 UNK -0.1738 8 H -3.8751 -0.0893 2.2549 H 1 UNK 0.0760 9 H1 -2.3196 -1.8629 2.0330 H 1 UNK 0.0376 10 H2 -1.5278 -0.3189 2.4358 H 1 UNK 0.0376 11 H3 -0.3109 -1.4952 0.6451 H 1 UNK 0.0760 @BOND 1 1 2 2 2 2 3 1 3 2 7 1 4 3 4 2 5 4 5 1 6 5 6 1 7 6 7 2 8 4 8 1 9 5 9 1 10 5 10 1 11 6 11 1 @MOLECULE FDBF02922 14 14 0 0 0 SMALL GASTEIGER @ATOM 1 N -1.4190 -1.6460 -1.2680 N.ar 1 UNK -0.2401 2 C -1.0590 -1.2740 -0.0260 C.ar 1 UNK 0.0724 3 C1 -1.5570 -0.1720 0.6290 C.ar 1 UNK 0.1561 4 C2 -2.4830 0.5680 -0.0790 C.ar 1 UNK 0.0724 5 N1 -2.8930 0.2590 -1.3260 N.ar 1 UNK -0.2401 6 C3 -2.3290 -0.8450 -1.8530 C.ar 1 UNK 0.1161 7 O -1.1710 0.1720 1.8800 O.3 1 UNK -0.4921 8 C4 -1.9200 -0.3710 2.9710 C.3 1 UNK 0.0789 9 H -0.3629 -1.8542 0.4679 H 1 UNK 0.0868 10 H1 -2.8842 1.4052 0.3717 H 1 UNK 0.0868 11 H2 -2.6262 -1.1042 -2.8067 H 1 UNK 0.1047 12 H3 -1.5100 -0.0199 3.8949 H 1 UNK 0.0660 13 H4 -1.8695 -1.4394 2.9415 H 1 UNK 0.0660 14 H5 -2.9408 -0.0599 2.8927 H 1 UNK 0.0660 @BOND 1 6 5 ar 2 6 1 ar 3 5 4 ar 4 1 2 ar 5 4 3 ar 6 2 3 ar 7 3 7 1 8 7 8 1 9 2 9 1 10 4 10 1 11 6 11 1 12 8 12 1 13 8 13 1 14 8 14 1 @MOLECULE FDBF02923 15 14 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.2310 0.5450 -0.0900 C.3 1 UNK -0.0639 2 O -3.3820 0.6760 -1.7220 O.co2 1 UNK -0.5318 3 C1 -3.0120 0.5830 -0.4100 C.2 1 UNK 0.1249 4 O1 -3.7300 0.8780 0.5390 O.co2 1 UNK -0.5318 5 N -1.7210 0.1110 -0.3290 N.am 1 UNK -0.3311 6 C2 0.2150 0.8140 1.0230 C.3 1 UNK -0.0403 7 C3 -1.0240 -0.1040 0.9230 C.3 1 UNK 0.0099 8 H 2.0668 1.2034 0.0233 H 1 UNK 0.0230 9 H1 0.7708 0.7131 -1.0413 H 1 UNK 0.0230 10 H2 1.5655 -0.4696 -0.0300 H 1 UNK 0.0230 11 H3 -1.2458 -0.0913 -1.1671 H 1 UNK 0.1471 12 H4 -0.1057 1.8327 0.9569 H 1 UNK 0.0278 13 H5 0.6947 0.6143 1.9583 H 1 UNK 0.0278 14 H6 -0.7099 -1.1253 0.9793 H 1 UNK 0.0461 15 H7 -1.6880 0.1252 1.7301 H 1 UNK 0.0461 @BOND 1 2 3 ar 2 3 5 am 3 3 4 ar 4 5 7 1 5 1 6 1 6 7 6 1 7 1 8 1 8 1 9 1 9 1 10 1 10 5 11 1 11 6 12 1 12 6 13 1 13 7 14 1 14 7 15 1 @MOLECULE FDBF02924 17 16 0 0 0 SMALL GASTEIGER @ATOM 1 S 3.6160 0.0650 1.1950 S.3 1 UNK -0.0210 2 O 4.7070 0.8530 1.7380 O.3 1 UNK -0.2667 3 O1 2.8360 -0.7790 2.0820 O.3 1 UNK -0.2667 4 N 2.5540 1.0880 0.2980 N.3 1 UNK -0.1895 5 C 0.2150 0.8140 1.0230 C.3 1 UNK -0.0507 6 C1 1.2310 0.5450 -0.0900 C.3 1 UNK 0.0167 7 C2 3.1490 1.9290 -0.7740 C.3 1 UNK 0.0082 8 H 5.1266 1.3590 1.0247 H 1 UNK 0.2433 9 H1 2.1500 -1.2373 1.5718 H 1 UNK 0.2433 10 H2 -0.7384 0.4203 0.7384 H 1 UNK 0.0243 11 H3 0.1320 1.8687 1.1829 H 1 UNK 0.0243 12 H4 0.5412 0.3410 1.9256 H 1 UNK 0.0243 13 H5 1.3126 -0.5099 -0.2495 H 1 UNK 0.0441 14 H6 0.9035 1.0208 -0.9907 H 1 UNK 0.0441 15 H7 2.3798 2.5069 -1.2422 H 1 UNK 0.0408 16 H8 3.6162 1.3001 -1.5028 H 1 UNK 0.0408 17 H9 3.8792 2.5852 -0.3485 H 1 UNK 0.0408 @BOND 1 7 4 1 2 6 4 1 3 6 5 1 4 4 1 1 5 1 2 1 6 1 3 1 7 2 8 1 8 3 9 1 9 5 10 1 10 5 11 1 11 5 12 1 12 6 13 1 13 6 14 1 14 7 15 1 15 7 16 1 16 7 17 1 @MOLECULE FDBF02925 27 27 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.6930 -1.6030 1.0560 C.3 1 UNK -0.0468 2 O -5.6040 -0.4540 -3.4530 O.3 1 UNK -0.3760 3 C1 -5.6410 -0.0300 -2.0790 C.3 1 UNK 0.0848 4 C2 -4.7020 1.1530 -1.9620 C.3 1 UNK 0.1299 5 C3 -4.7870 1.7670 -3.3380 C.3 1 UNK 0.0101 6 C4 -4.9230 0.5440 -4.2240 C.3 1 UNK 0.0513 7 C5 0.2150 0.8140 1.0230 C.3 1 UNK -0.0468 8 C6 -1.0240 -0.1040 0.9230 C.3 1 UNK 0.0206 9 O1 -3.3820 0.6760 -1.7220 O.3 1 UNK -0.4447 10 C7 -3.0120 0.5830 -0.4100 C.2 1 UNK 0.4008 11 O2 -3.7300 0.8780 0.5390 O.2 1 UNK -0.2265 12 N -1.7210 0.1110 -0.3290 N.am 1 UNK -0.2788 13 H -1.5936 -2.1754 0.9775 H 1 UNK 0.0247 14 H1 -0.2367 -1.7845 2.0066 H 1 UNK 0.0247 15 H2 -0.0189 -1.8900 0.2762 H 1 UNK 0.0247 16 H3 -5.3154 -0.8237 -1.4395 H 1 UNK 0.0597 17 H4 -6.6347 0.2374 -1.7858 H 1 UNK 0.0597 18 H5 -4.9432 1.8347 -1.1733 H 1 UNK 0.0758 19 H6 -5.6401 2.4069 -3.4257 H 1 UNK 0.0324 20 H7 -3.9505 2.3867 -3.5852 H 1 UNK 0.0324 21 H8 -5.4907 0.7843 -5.0986 H 1 UNK 0.0561 22 H9 -3.9638 0.1934 -4.5433 H 1 UNK 0.0561 23 H10 -0.0886 1.8351 0.9226 H 1 UNK 0.0247 24 H11 0.9047 0.5686 0.2426 H 1 UNK 0.0247 25 H12 0.6869 0.6740 1.9731 H 1 UNK 0.0247 26 H13 -1.6462 0.1636 1.7513 H 1 UNK 0.0494 27 H14 -1.2458 -0.0913 -1.1671 H 1 UNK 0.1523 @BOND 1 6 2 1 2 6 5 1 3 2 3 1 4 5 4 1 5 3 4 1 6 4 9 1 7 9 10 1 8 10 12 am 9 10 11 2 10 12 8 1 11 8 7 1 12 8 1 1 13 1 13 1 14 1 14 1 15 1 15 1 16 3 16 1 17 3 17 1 18 4 18 1 19 5 19 1 20 5 20 1 21 6 21 1 22 6 22 1 23 7 23 1 24 7 24 1 25 7 25 1 26 8 26 1 27 12 27 1 @MOLECULE FDBF02926 23 22 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.4020 3.2590 -0.9340 C.3 1 UNK -0.0065 2 C1 2.4230 4.0950 0.3460 C.3 1 UNK -0.0578 3 C2 2.9260 4.0730 -2.1180 C.3 1 UNK -0.0578 4 N 2.5540 1.0880 0.2980 N.4 1 UNK 0.2270 5 C3 0.2150 0.8140 1.0230 C.3 1 UNK -0.0245 6 C4 1.2310 0.5450 -0.0900 C.3 1 UNK -0.0366 7 C5 3.1490 1.9290 -0.7740 C.3 1 UNK -0.0313 8 H 1.3829 3.0030 -1.1362 H 1 UNK 0.0347 9 H1 3.4314 4.3684 0.5769 H 1 UNK 0.0234 10 H2 2.0151 3.5225 1.1527 H 1 UNK 0.0234 11 H3 1.8373 4.9791 0.2042 H 1 UNK 0.0234 12 H4 3.9462 4.3430 -1.9415 H 1 UNK 0.0234 13 H5 2.3368 4.9591 -2.2303 H 1 UNK 0.0234 14 H6 2.8616 3.4864 -3.0105 H 1 UNK 0.0234 15 H7 2.4431 1.6557 1.1381 H 1 UNK 0.2013 16 H8 3.1806 0.3005 0.4639 H 1 UNK 0.2013 17 H9 -0.7384 0.4203 0.7384 H 1 UNK 0.0281 18 H10 0.1320 1.8687 1.1829 H 1 UNK 0.0281 19 H11 0.5412 0.3410 1.9256 H 1 UNK 0.0281 20 H12 1.3126 -0.5099 -0.2495 H 1 UNK 0.0811 21 H13 0.9035 1.0208 -0.9907 H 1 UNK 0.0811 22 H14 4.1702 2.1326 -0.5280 H 1 UNK 0.0816 23 H15 3.0757 1.3928 -1.6971 H 1 UNK 0.0816 @BOND 1 3 1 1 2 1 7 1 3 1 2 1 4 7 4 1 5 6 4 1 6 6 5 1 7 1 8 1 8 2 9 1 9 2 10 1 10 2 11 1 11 3 12 1 12 3 13 1 13 3 14 1 14 4 15 1 15 4 16 1 16 5 17 1 17 5 18 1 18 5 19 1 19 6 20 1 20 6 21 1 21 7 22 1 22 7 23 1 @MOLECULE FDBF02927 18 17 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.6930 -1.6030 1.0560 C.3 1 UNK -0.0467 2 C1 0.2150 0.8140 1.0230 C.3 1 UNK -0.0377 3 C2 -1.0240 -0.1040 0.9230 C.3 1 UNK 0.0186 4 C3 1.2310 0.5450 -0.0900 C.3 1 UNK -0.0636 5 O -3.3820 0.6760 -1.7220 O.co2 1 UNK -0.5318 6 C4 -3.0120 0.5830 -0.4100 C.2 1 UNK 0.1251 7 O1 -3.7300 0.8780 0.5390 O.co2 1 UNK -0.5318 8 N -1.7210 0.1110 -0.3290 N.am 1 UNK -0.3285 9 H -1.5936 -2.1754 0.9775 H 1 UNK 0.0247 10 H1 -0.2367 -1.7845 2.0066 H 1 UNK 0.0247 11 H2 -0.0189 -1.8900 0.2762 H 1 UNK 0.0247 12 H3 -0.1057 1.8327 0.9569 H 1 UNK 0.0280 13 H4 0.6947 0.6143 1.9583 H 1 UNK 0.0280 14 H5 -1.6462 0.1636 1.7513 H 1 UNK 0.0495 15 H6 0.7782 0.7368 -1.0403 H 1 UNK 0.0230 16 H7 1.5471 -0.4763 -0.0452 H 1 UNK 0.0230 17 H8 2.0779 1.1864 0.0375 H 1 UNK 0.0230 18 H9 -1.2458 -0.0913 -1.1671 H 1 UNK 0.1474 @BOND 1 5 6 ar 2 6 8 am 3 6 7 ar 4 8 3 1 5 4 2 1 6 3 2 1 7 3 1 1 8 1 9 1 9 1 10 1 10 1 11 1 11 2 12 1 12 2 13 1 13 3 14 1 14 4 15 1 15 4 16 1 16 4 17 1 17 8 18 1 @MOLECULE FDBF02928 25 25 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.8810 -2.4640 1.4030 C.ar 1 UNK -0.0456 2 C1 -2.2000 -2.7060 2.7390 C.ar 1 UNK -0.0585 3 C2 -3.3000 -3.5020 3.0610 C.ar 1 UNK -0.0615 4 C3 -4.0810 -4.0560 2.0460 C.ar 1 UNK -0.0617 5 C4 -3.7620 -3.8130 0.7100 C.ar 1 UNK -0.0615 6 C5 -2.6620 -3.0170 0.3880 C.ar 1 UNK -0.0585 7 C6 -0.6930 -1.6030 1.0560 C.3 1 UNK -0.0095 8 C7 0.2150 0.8140 1.0230 C.3 1 UNK -0.0464 9 C8 -1.0240 -0.1040 0.9230 C.3 1 UNK 0.0228 10 O -3.3820 0.6760 -1.7220 O.co2 1 UNK -0.5318 11 C9 -3.0120 0.5830 -0.4100 C.2 1 UNK 0.1252 12 O1 -3.7300 0.8780 0.5390 O.co2 1 UNK -0.5318 13 N -1.7210 0.1110 -0.3290 N.am 1 UNK -0.3282 14 H -1.6224 -2.2963 3.4897 H 1 UNK 0.0620 15 H1 -3.5358 -3.6809 4.0496 H 1 UNK 0.0618 16 H2 -4.8942 -4.6452 2.2836 H 1 UNK 0.0618 17 H3 -4.3399 -4.2222 -0.0408 H 1 UNK 0.0618 18 H4 -2.4264 -2.8375 -0.6006 H 1 UNK 0.0620 19 H5 0.0424 -1.7184 1.8246 H 1 UNK 0.0331 20 H6 -0.3428 -1.9292 0.0990 H 1 UNK 0.0331 21 H7 -0.0886 1.8351 0.9226 H 1 UNK 0.0248 22 H8 0.9047 0.5686 0.2426 H 1 UNK 0.0248 23 H9 0.6869 0.6740 1.9731 H 1 UNK 0.0248 24 H10 -1.6462 0.1636 1.7513 H 1 UNK 0.0498 25 H11 -1.2458 -0.0913 -1.1671 H 1 UNK 0.1474 @BOND 1 10 11 ar 2 11 13 am 3 11 12 ar 4 13 9 1 5 6 5 ar 6 6 1 ar 7 5 4 ar 8 9 8 1 9 9 7 1 10 7 1 1 11 1 2 ar 12 4 3 ar 13 2 3 ar 14 2 14 1 15 3 15 1 16 4 16 1 17 5 17 1 18 6 18 1 19 7 19 1 20 7 20 1 21 8 21 1 22 8 22 1 23 8 23 1 24 9 24 1 25 13 25 1 @MOLECULE FDBF02929 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.4040 0.2010 1.7120 O.2 1 UNK -0.2687 2 C 0.2820 0.3260 0.4980 C.2 1 UNK 0.2626 3 N 1.2720 0.7150 -0.3800 N.am 1 UNK -0.2229 4 C1 0.8140 0.7140 -1.6770 C.2 1 UNK 0.3322 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 -0.1658 7 C2 -1.0230 0.0520 -0.2860 C.2 1 UNK 0.0842 8 C3 2.6230 1.0530 0.0230 C.3 1 UNK 0.0127 9 H -1.9590 -0.2351 0.0404 H 1 UNK 0.0856 10 H1 3.1961 1.3209 -0.8399 H 1 UNK 0.0434 11 H2 3.0737 0.2094 0.5027 H 1 UNK 0.0434 12 H3 2.5963 1.8781 0.7037 H 1 UNK 0.0434 @BOND 1 5 4 2 2 4 6 1 3 4 3 am 4 6 7 2 5 3 8 1 6 3 2 am 7 7 2 1 8 2 1 2 9 7 9 1 10 8 10 1 11 8 11 1 12 8 12 1 @MOLECULE FDBF02930 24 25 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.4040 0.2010 1.7120 O.2 1 UNK -0.2727 2 C 0.2820 0.3260 0.4980 C.2 1 UNK 0.2476 3 N 1.2720 0.7150 -0.3800 N.am 1 UNK -0.2273 4 C1 0.8140 0.7140 -1.6770 C.2 1 UNK 0.3092 5 O1 1.4380 0.9930 -2.6930 O.2 1 UNK -0.2522 6 N1 -0.5220 0.3250 -1.6310 N.am 1 UNK -0.2836 7 C2 -1.0230 0.0520 -0.2860 C.3 1 UNK 0.1267 8 C3 -1.4250 -1.4130 -0.0720 C.ar 1 UNK -0.0183 9 C4 -1.8530 -1.8460 1.1850 C.ar 1 UNK -0.0563 10 C5 -2.2180 -3.1780 1.3810 C.ar 1 UNK -0.0614 11 C6 -2.1560 -4.0800 0.3190 C.ar 1 UNK -0.0617 12 C7 -1.7280 -3.6510 -0.9370 C.ar 1 UNK -0.0614 13 C8 -1.3630 -2.3200 -1.1320 C.ar 1 UNK -0.0563 14 C9 2.6230 1.0530 0.0230 C.3 1 UNK 0.0124 15 H -1.0817 0.2410 -2.4365 H 1 UNK 0.1513 16 H1 -1.8977 0.6111 -0.0265 H 1 UNK 0.0646 17 H2 -1.8993 -1.1787 1.9709 H 1 UNK 0.0621 18 H3 -2.5336 -3.4957 2.3108 H 1 UNK 0.0618 19 H4 -2.4270 -5.0654 0.4627 H 1 UNK 0.0618 20 H5 -1.6815 -4.3191 -1.7222 H 1 UNK 0.0618 21 H6 -1.0462 -2.0041 -2.0620 H 1 UNK 0.0621 22 H7 3.1961 1.3209 -0.8399 H 1 UNK 0.0434 23 H8 3.0737 0.2094 0.5027 H 1 UNK 0.0434 24 H9 2.5963 1.8781 0.7037 H 1 UNK 0.0434 @BOND 1 5 4 2 2 4 6 am 3 4 3 am 4 6 7 1 5 13 12 ar 6 13 8 ar 7 12 11 ar 8 3 14 1 9 3 2 am 10 7 8 1 11 7 2 1 12 8 9 ar 13 11 10 ar 14 2 1 2 15 9 10 ar 16 6 15 1 17 7 16 1 18 9 17 1 19 10 18 1 20 11 19 1 21 12 20 1 22 13 21 1 23 14 22 1 24 14 23 1 25 14 24 1 @MOLECULE FDBF02931 24 25 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.4040 0.2010 1.7120 O.2 1 UNK -0.2727 2 C 0.2820 0.3260 0.4980 C.2 1 UNK 0.2476 3 N 1.2720 0.7150 -0.3800 N.am 1 UNK -0.2273 4 C1 0.8140 0.7140 -1.6770 C.2 1 UNK 0.3092 5 O1 1.4380 0.9930 -2.6930 O.2 1 UNK -0.2522 6 N1 -0.5220 0.3250 -1.6310 N.am 1 UNK -0.2836 7 C2 -1.0230 0.0520 -0.2860 C.3 1 UNK 0.1267 8 C3 -2.1570 1.0390 0.0060 C.ar 1 UNK -0.0183 9 C4 -3.3510 0.9690 -0.7160 C.ar 1 UNK -0.0563 10 C5 -4.3840 1.8680 -0.4500 C.ar 1 UNK -0.0614 11 C6 -4.2260 2.8390 0.5390 C.ar 1 UNK -0.0617 12 C7 -3.0360 2.9110 1.2610 C.ar 1 UNK -0.0614 13 C8 -2.0030 2.0120 0.9950 C.ar 1 UNK -0.0563 14 C9 2.6230 1.0530 0.0230 C.3 1 UNK 0.0124 15 H -1.0817 0.2410 -2.4365 H 1 UNK 0.1513 16 H1 -1.4473 -0.9071 -0.0738 H 1 UNK 0.0646 17 H2 -3.4690 0.2508 -1.4476 H 1 UNK 0.0621 18 H3 -5.2650 1.8147 -0.9848 H 1 UNK 0.0618 19 H4 -4.9902 3.5040 0.7361 H 1 UNK 0.0618 20 H5 -2.9190 3.6295 1.9925 H 1 UNK 0.0618 21 H6 -1.1227 2.0664 1.5308 H 1 UNK 0.0621 22 H7 3.1961 1.3209 -0.8399 H 1 UNK 0.0434 23 H8 3.0737 0.2094 0.5027 H 1 UNK 0.0434 24 H9 2.5963 1.8781 0.7037 H 1 UNK 0.0434 @BOND 1 5 4 2 2 4 6 am 3 4 3 am 4 6 7 1 5 9 10 ar 6 9 8 ar 7 10 11 ar 8 3 14 1 9 3 2 am 10 7 8 1 11 7 2 1 12 8 13 ar 13 2 1 2 14 11 12 ar 15 13 12 ar 16 6 15 1 17 7 16 1 18 9 17 1 19 10 18 1 20 11 19 1 21 12 20 1 22 13 21 1 23 14 22 1 24 14 23 1 25 14 24 1 @MOLECULE FDBF02932 31 33 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 0.2531 3 N 1.2720 0.7150 -0.3800 N.am 1 UNK -0.2378 4 C1 0.8140 0.7140 -1.6770 C.2 1 UNK 0.3072 5 O1 1.4380 0.9930 -2.6930 O.2 1 UNK -0.2524 6 N1 -0.5220 0.3250 -1.6310 N.am 1 UNK -0.2777 7 C2 -1.0230 0.0520 -0.2860 C.3 1 UNK 0.1634 8 C3 -1.4250 -1.4130 -0.0720 C.ar 1 UNK -0.0108 9 C4 -1.8530 -1.8460 1.1850 C.ar 1 UNK -0.0557 10 C5 -2.2180 -3.1780 1.3810 C.ar 1 UNK -0.0614 11 C6 -2.1560 -4.0800 0.3190 C.ar 1 UNK -0.0617 12 C7 -1.7280 -3.6510 -0.9370 C.ar 1 UNK -0.0614 13 C8 -1.3630 -2.3200 -1.1320 C.ar 1 UNK -0.0557 14 C9 -2.1570 1.0390 0.0060 C.ar 1 UNK -0.0108 15 C10 -3.3510 0.9690 -0.7160 C.ar 1 UNK -0.0557 16 C11 -4.3840 1.8680 -0.4500 C.ar 1 UNK -0.0614 17 C12 -4.2260 2.8390 0.5390 C.ar 1 UNK -0.0617 18 C13 -3.0360 2.9110 1.2610 C.ar 1 UNK -0.0614 19 C14 -2.0030 2.0120 0.9950 C.ar 1 UNK -0.0557 20 H 2.1871 0.9613 -0.1132 H 1 UNK 0.1591 21 H1 -1.0817 0.2410 -2.4365 H 1 UNK 0.1519 22 H2 -1.8993 -1.1787 1.9709 H 1 UNK 0.0621 23 H3 -2.5336 -3.4957 2.3108 H 1 UNK 0.0618 24 H4 -2.4270 -5.0654 0.4627 H 1 UNK 0.0618 25 H5 -1.6815 -4.3191 -1.7222 H 1 UNK 0.0618 26 H6 -1.0462 -2.0041 -2.0620 H 1 UNK 0.0621 27 H7 -3.4690 0.2508 -1.4476 H 1 UNK 0.0621 28 H8 -5.2650 1.8147 -0.9848 H 1 UNK 0.0618 29 H9 -4.9902 3.5040 0.7361 H 1 UNK 0.0618 30 H10 -2.9190 3.6295 1.9925 H 1 UNK 0.0618 31 H11 -1.1227 2.0664 1.5308 H 1 UNK 0.0621 @BOND 1 5 4 2 2 4 6 am 3 4 3 am 4 6 7 1 5 13 12 ar 6 13 8 ar 7 12 11 ar 8 15 16 ar 9 15 14 ar 10 16 17 ar 11 3 2 am 12 7 8 1 13 7 14 1 14 7 2 1 15 8 9 ar 16 14 19 ar 17 11 10 ar 18 2 1 2 19 17 18 ar 20 19 18 ar 21 9 10 ar 22 3 20 1 23 6 21 1 24 9 22 1 25 10 23 1 26 11 24 1 27 12 25 1 28 13 26 1 29 15 27 1 30 16 28 1 31 17 29 1 32 18 30 1 33 19 31 1 @MOLECULE FDBF02933 34 36 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.4040 0.2010 1.7120 O.2 1 UNK -0.2720 2 C 0.2820 0.3260 0.4980 C.2 1 UNK 0.2554 3 N 1.2720 0.7150 -0.3800 N.am 1 UNK -0.2268 4 C1 0.8140 0.7140 -1.6770 C.2 1 UNK 0.3096 5 O1 1.4380 0.9930 -2.6930 O.2 1 UNK -0.2522 6 N1 -0.5220 0.3250 -1.6310 N.am 1 UNK -0.2776 7 C2 -1.0230 0.0520 -0.2860 C.3 1 UNK 0.1636 8 C3 -1.4250 -1.4130 -0.0720 C.ar 1 UNK -0.0108 9 C4 -1.8530 -1.8460 1.1850 C.ar 1 UNK -0.0557 10 C5 -2.2180 -3.1780 1.3810 C.ar 1 UNK -0.0614 11 C6 -2.1560 -4.0800 0.3190 C.ar 1 UNK -0.0617 12 C7 -1.7280 -3.6510 -0.9370 C.ar 1 UNK -0.0614 13 C8 -1.3630 -2.3200 -1.1320 C.ar 1 UNK -0.0557 14 C9 -2.1570 1.0390 0.0060 C.ar 1 UNK -0.0108 15 C10 -3.3510 0.9690 -0.7160 C.ar 1 UNK -0.0557 16 C11 -4.3840 1.8680 -0.4500 C.ar 1 UNK -0.0614 17 C12 -4.2260 2.8390 0.5390 C.ar 1 UNK -0.0617 18 C13 -3.0360 2.9110 1.2610 C.ar 1 UNK -0.0614 19 C14 -2.0030 2.0120 0.9950 C.ar 1 UNK -0.0557 20 C15 2.6230 1.0530 0.0230 C.3 1 UNK 0.0124 21 H -1.0817 0.2410 -2.4365 H 1 UNK 0.1519 22 H1 -1.8993 -1.1787 1.9709 H 1 UNK 0.0621 23 H2 -2.5336 -3.4957 2.3108 H 1 UNK 0.0618 24 H3 -2.4270 -5.0654 0.4627 H 1 UNK 0.0618 25 H4 -1.6815 -4.3191 -1.7222 H 1 UNK 0.0618 26 H5 -1.0462 -2.0041 -2.0620 H 1 UNK 0.0621 27 H6 -3.4690 0.2508 -1.4476 H 1 UNK 0.0621 28 H7 -5.2650 1.8147 -0.9848 H 1 UNK 0.0618 29 H8 -4.9902 3.5040 0.7361 H 1 UNK 0.0618 30 H9 -2.9190 3.6295 1.9925 H 1 UNK 0.0618 31 H10 -1.1227 2.0664 1.5308 H 1 UNK 0.0621 32 H11 3.1961 1.3209 -0.8399 H 1 UNK 0.0434 33 H12 3.0737 0.2094 0.5027 H 1 UNK 0.0434 34 H13 2.5963 1.8781 0.7037 H 1 UNK 0.0434 @BOND 1 5 4 2 2 4 6 am 3 4 3 am 4 6 7 1 5 13 12 ar 6 13 8 ar 7 12 11 ar 8 15 16 ar 9 15 14 ar 10 16 17 ar 11 3 20 1 12 3 2 am 13 7 8 1 14 7 14 1 15 7 2 1 16 8 9 ar 17 14 19 ar 18 11 10 ar 19 2 1 2 20 17 18 ar 21 19 18 ar 22 9 10 ar 23 6 21 1 24 9 22 1 25 10 23 1 26 11 24 1 27 12 25 1 28 13 26 1 29 15 27 1 30 16 28 1 31 17 29 1 32 18 30 1 33 19 31 1 34 20 32 1 35 20 33 1 36 20 34 1 @MOLECULE FDBF02934 21 21 0 0 0 SMALL GASTEIGER @ATOM 1 O 8.2540 1.0480 2.1860 O.3 1 UNK -0.3717 2 C 6.9670 1.5600 2.5520 C.3 1 UNK 0.0819 3 C1 6.7220 2.9860 2.0100 C.3 1 UNK 0.0835 4 C2 7.0810 3.1070 0.5090 C.3 1 UNK 0.0039 5 C3 8.4130 2.4010 0.1950 C.3 1 UNK 0.0809 6 O1 8.6040 2.3860 -1.2230 O.3 1 UNK -0.3894 7 C4 8.3480 0.9690 0.7630 C.3 1 UNK 0.0741 8 C5 6.8250 1.5580 4.0850 C.3 1 UNK -0.0363 9 O2 5.3580 3.3750 2.2410 O.3 1 UNK -0.3892 10 H 6.2323 0.9198 2.1101 H 1 UNK 0.0619 11 H1 7.3698 3.6517 2.5411 H 1 UNK 0.0620 12 H2 6.3030 2.6587 -0.0729 H 1 UNK 0.0317 13 H3 7.1831 4.1445 0.2682 H 1 UNK 0.0317 14 H4 9.2388 2.9141 0.6419 H 1 UNK 0.0617 15 H5 7.8626 1.9236 -1.6442 H 1 UNK 0.2099 16 H6 9.2321 0.4320 0.4892 H 1 UNK 0.0586 17 H7 7.4956 0.4569 0.3678 H 1 UNK 0.0586 18 H8 7.5651 2.2016 4.5126 H 1 UNK 0.0255 19 H9 6.9611 0.5631 4.4545 H 1 UNK 0.0255 20 H10 5.8501 1.9079 4.3533 H 1 UNK 0.0255 21 H11 4.7651 2.7751 1.7619 H 1 UNK 0.2099 @BOND 1 6 5 1 2 5 4 1 3 5 7 1 4 4 3 1 5 7 1 1 6 3 9 1 7 3 2 1 8 1 2 1 9 2 8 1 10 2 10 1 11 3 11 1 12 4 12 1 13 4 13 1 14 5 14 1 15 6 15 1 16 7 16 1 17 7 17 1 18 8 18 1 19 8 19 1 20 8 20 1 21 9 21 1 @MOLECULE FDBF02935 51 51 0 0 0 SMALL GASTEIGER @ATOM 1 C 6.9070 -0.9720 -0.7040 C.3 1 UNK -0.0624 2 O 9.4700 -5.1620 1.0860 O.3 1 UNK -0.3875 3 C1 9.7190 -4.8990 -0.2990 C.3 1 UNK 0.0762 4 C2 8.6430 -3.9420 -0.8560 C.3 1 UNK -0.0139 5 C3 8.7930 -2.5620 -0.1770 C.3 1 UNK -0.0452 6 C4 8.3400 -1.4010 -1.0820 C.3 1 UNK -0.0435 7 C5 9.3630 -0.2450 -0.9770 C.3 1 UNK -0.0504 8 C6 10.7490 -0.7110 -1.4780 C.3 1 UNK -0.0523 9 C7 11.6360 0.5150 -1.8020 C.3 1 UNK -0.0430 10 C8 11.7270 1.4690 -0.5900 C.3 1 UNK 0.0449 11 C9 12.5780 0.8710 0.4920 C.2 1 UNK 0.3073 12 O1 13.8940 0.9060 0.2490 O.3 1 UNK -0.4613 13 C10 14.6630 0.2030 1.2360 C.3 1 UNK 0.1037 14 C11 14.7400 -1.2980 0.8880 C.3 1 UNK 0.0026 15 C12 13.4240 -1.9850 1.1040 C.2 1 UNK -0.0805 16 C13 12.9060 -2.7900 0.1740 C.2 1 UNK -0.0658 17 C14 11.5980 -3.4290 0.3750 C.2 1 UNK -0.0636 18 C15 11.0910 -4.3110 -0.4900 C.2 1 UNK -0.0557 19 C16 16.0970 0.7640 1.2220 C.3 1 UNK -0.0274 20 O2 12.0760 0.4090 1.5040 O.2 1 UNK -0.2508 21 C17 8.7960 -3.8540 -2.3880 C.3 1 UNK -0.0598 22 H 6.5978 -0.1656 -1.3357 H 1 UNK 0.0232 23 H1 6.8879 -0.6528 0.3171 H 1 UNK 0.0232 24 H2 6.2415 -1.8001 -0.8313 H 1 UNK 0.0232 25 H3 8.5826 -5.5399 1.1889 H 1 UNK 0.2102 26 H4 9.6733 -5.8236 -0.8355 H 1 UNK 0.0640 27 H5 7.6595 -4.3057 -0.6432 H 1 UNK 0.0326 28 H6 8.2004 -2.5527 0.7138 H 1 UNK 0.0271 29 H7 9.8316 -2.4185 0.0367 H 1 UNK 0.0271 30 H8 8.3098 -1.7097 -2.1061 H 1 UNK 0.0298 31 H9 9.0294 0.5774 -1.5747 H 1 UNK 0.0268 32 H10 9.4451 0.0564 0.0464 H 1 UNK 0.0268 33 H11 11.2209 -1.2986 -0.7184 H 1 UNK 0.0265 34 H12 10.6227 -1.2965 -2.3646 H 1 UNK 0.0265 35 H13 11.2139 1.0427 -2.6316 H 1 UNK 0.0270 36 H14 12.6208 0.1700 -2.0387 H 1 UNK 0.0270 37 H15 10.7436 1.6450 -0.2067 H 1 UNK 0.0377 38 H16 12.1710 2.3890 -0.9085 H 1 UNK 0.0377 39 H17 14.2009 0.3263 2.1932 H 1 UNK 0.0734 40 H18 15.0212 -1.4020 -0.1391 H 1 UNK 0.0343 41 H19 15.4638 -1.7532 1.5312 H 1 UNK 0.0343 42 H20 12.9108 -1.8326 1.9863 H 1 UNK 0.0573 43 H21 13.4306 -2.9659 -0.6972 H 1 UNK 0.0614 44 H22 11.0509 -3.1871 1.2160 H 1 UNK 0.0615 45 H23 11.6526 -4.5957 -1.3077 H 1 UNK 0.0598 46 H24 16.5256 0.6233 0.2517 H 1 UNK 0.0265 47 H25 16.6882 0.2501 1.9510 H 1 UNK 0.0265 48 H26 16.0737 1.8084 1.4536 H 1 UNK 0.0265 49 H27 9.7737 -3.4919 -2.6286 H 1 UNK 0.0233 50 H28 8.0606 -3.1841 -2.7820 H 1 UNK 0.0233 51 H29 8.6599 -4.8250 -2.8164 H 1 UNK 0.0233 @BOND 1 21 4 1 2 9 8 1 3 9 10 1 4 8 7 1 5 6 7 1 6 6 1 1 7 6 5 1 8 4 3 1 9 4 5 1 10 10 11 1 11 18 3 1 12 18 17 2 13 3 2 1 14 16 17 1 15 16 15 2 16 12 11 1 17 12 13 1 18 11 20 2 19 14 15 1 20 14 13 1 21 19 13 1 22 1 22 1 23 1 23 1 24 1 24 1 25 2 25 1 26 3 26 1 27 4 27 1 28 5 28 1 29 5 29 1 30 6 30 1 31 7 31 1 32 7 32 1 33 8 33 1 34 8 34 1 35 9 35 1 36 9 36 1 37 10 37 1 38 10 38 1 39 13 39 1 40 14 40 1 41 14 41 1 42 15 42 1 43 16 43 1 44 17 44 1 45 18 45 1 46 19 46 1 47 19 47 1 48 19 48 1 49 21 49 1 50 21 50 1 51 21 51 1 @MOLECULE FDBF02936 48 48 0 0 0 SMALL GASTEIGER @ATOM 1 O 9.4700 -5.1620 1.0860 O.3 1 UNK -0.3875 2 C 9.7190 -4.8990 -0.2990 C.3 1 UNK 0.0762 3 C1 8.6430 -3.9420 -0.8560 C.3 1 UNK -0.0142 4 C2 8.7930 -2.5620 -0.1770 C.3 1 UNK -0.0478 5 C3 8.3400 -1.4010 -1.0820 C.3 1 UNK -0.0527 6 C4 9.3630 -0.2450 -0.9770 C.3 1 UNK -0.0530 7 C5 10.7490 -0.7110 -1.4780 C.3 1 UNK -0.0526 8 C6 11.6360 0.5150 -1.8020 C.3 1 UNK -0.0430 9 C7 11.7270 1.4690 -0.5900 C.3 1 UNK 0.0449 10 C8 12.5780 0.8710 0.4920 C.2 1 UNK 0.3073 11 O1 13.8940 0.9060 0.2490 O.3 1 UNK -0.4613 12 C9 14.6630 0.2030 1.2360 C.3 1 UNK 0.1037 13 C10 14.7400 -1.2980 0.8880 C.3 1 UNK 0.0026 14 C11 13.4240 -1.9850 1.1040 C.2 1 UNK -0.0805 15 C12 12.9060 -2.7900 0.1740 C.2 1 UNK -0.0658 16 C13 11.5980 -3.4290 0.3750 C.2 1 UNK -0.0636 17 C14 11.0910 -4.3110 -0.4900 C.2 1 UNK -0.0557 18 C15 16.0970 0.7640 1.2220 C.3 1 UNK -0.0274 19 O2 12.0760 0.4090 1.5040 O.2 1 UNK -0.2508 20 C16 8.7960 -3.8540 -2.3880 C.3 1 UNK -0.0598 21 H 8.5826 -5.5399 1.1889 H 1 UNK 0.2102 22 H1 9.6733 -5.8236 -0.8355 H 1 UNK 0.0640 23 H2 7.6595 -4.3057 -0.6432 H 1 UNK 0.0326 24 H3 9.8220 -2.4160 0.0776 H 1 UNK 0.0269 25 H4 8.1661 -2.5590 0.6901 H 1 UNK 0.0269 26 H5 7.3772 -1.0565 -0.7671 H 1 UNK 0.0265 27 H6 8.2808 -1.7376 -2.0959 H 1 UNK 0.0265 28 H7 9.4422 0.0651 0.0440 H 1 UNK 0.0265 29 H8 9.0297 0.5720 -1.5823 H 1 UNK 0.0265 30 H9 10.6258 -1.3022 -2.3613 H 1 UNK 0.0265 31 H10 11.2206 -1.2928 -0.7138 H 1 UNK 0.0265 32 H11 11.2139 1.0427 -2.6316 H 1 UNK 0.0270 33 H12 12.6208 0.1700 -2.0387 H 1 UNK 0.0270 34 H13 10.7436 1.6450 -0.2067 H 1 UNK 0.0377 35 H14 12.1710 2.3890 -0.9085 H 1 UNK 0.0377 36 H15 14.2009 0.3263 2.1932 H 1 UNK 0.0734 37 H16 15.4788 -1.7605 1.5086 H 1 UNK 0.0343 38 H17 14.9979 -1.3881 -0.1465 H 1 UNK 0.0343 39 H18 12.9108 -1.8326 1.9863 H 1 UNK 0.0573 40 H19 13.4306 -2.9659 -0.6972 H 1 UNK 0.0614 41 H20 11.0509 -3.1871 1.2160 H 1 UNK 0.0615 42 H21 11.6526 -4.5957 -1.3077 H 1 UNK 0.0598 43 H22 16.5256 0.6233 0.2517 H 1 UNK 0.0265 44 H23 16.6882 0.2501 1.9510 H 1 UNK 0.0265 45 H24 16.0737 1.8084 1.4536 H 1 UNK 0.0265 46 H25 9.7737 -3.4919 -2.6286 H 1 UNK 0.0233 47 H26 8.0606 -3.1841 -2.7820 H 1 UNK 0.0233 48 H27 8.6599 -4.8250 -2.8164 H 1 UNK 0.0233 @BOND 1 1 2 1 2 2 3 1 3 2 17 1 4 3 4 1 5 3 20 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 12 10 11 1 13 10 19 2 14 11 12 1 15 12 13 1 16 12 18 1 17 13 14 1 18 14 15 2 19 15 16 1 20 16 17 2 21 1 21 1 22 2 22 1 23 3 23 1 24 4 24 1 25 4 25 1 26 5 26 1 27 5 27 1 28 6 28 1 29 6 29 1 30 7 30 1 31 7 31 1 32 8 32 1 33 8 33 1 34 9 34 1 35 9 35 1 36 12 36 1 37 13 37 1 38 13 38 1 39 14 39 1 40 15 40 1 41 16 41 1 42 17 42 1 43 18 43 1 44 18 44 1 45 18 45 1 46 20 46 1 47 20 47 1 48 20 48 1 @MOLECULE FDBF02937 26 27 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.7790 1.0530 0.4050 C.3 1 UNK -0.0316 2 Cl -3.2190 -3.3750 0.2260 Cl 1 UNK -0.0835 3 C1 -2.6230 -1.7620 0.0500 C.ar 1 UNK 0.0428 4 C2 -1.2380 -1.5680 0.0470 C.ar 1 UNK -0.0206 5 C3 -0.6780 -0.2880 -0.0950 C.ar 1 UNK 0.0563 6 N 0.7020 -0.1520 -0.0420 N.pl3 1 UNK -0.3259 7 C4 1.3740 1.1310 -0.1840 C.3 1 UNK 0.0910 8 N1 0.5810 2.2710 0.4010 N.3 1 UNK -0.1597 9 S -0.9570 2.4330 -0.3940 S.O2 1 UNK 0.0640 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 0.1264 13 C6 -2.9610 0.6080 -0.2140 C.ar 1 UNK -0.0321 14 C7 -3.4820 -0.6750 -0.0800 C.ar 1 UNK -0.0414 15 C8 0.5520 2.2920 1.8940 C.3 1 UNK 0.0109 16 H 3.3057 0.2328 -0.0363 H 1 UNK 0.0261 17 H1 2.7146 0.9076 1.4631 H 1 UNK 0.0261 18 H2 3.3022 1.9639 0.2013 H 1 UNK 0.0261 19 H3 -0.6139 -2.3832 0.1514 H 1 UNK 0.0651 20 H4 1.2499 -0.9580 0.0976 H 1 UNK 0.1477 21 H5 1.4544 1.3424 -1.2298 H 1 UNK 0.0681 22 H6 -3.5914 1.4196 -0.3080 H 1 UNK 0.0638 23 H7 -4.5037 -0.8203 -0.0770 H 1 UNK 0.0633 24 H8 -0.0279 3.1270 2.2278 H 1 UNK 0.0409 25 H9 1.5504 2.3785 2.2689 H 1 UNK 0.0409 26 H10 0.1127 1.3856 2.2550 H 1 UNK 0.0409 @BOND 1 11 9 2 2 9 12 1 3 9 10 2 4 9 8 1 5 12 13 ar 6 12 5 ar 7 13 14 ar 8 7 6 1 9 7 8 1 10 7 1 1 11 5 6 1 12 5 4 ar 13 14 3 ar 14 4 3 ar 15 3 2 1 16 8 15 1 17 1 16 1 18 1 17 1 19 1 18 1 20 4 19 1 21 6 20 1 22 7 21 1 23 13 22 1 24 14 23 1 25 15 24 1 26 15 25 1 27 15 26 1 @MOLECULE FDBF02938 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 C 5.2980 -0.0280 0.4660 C.3 1 UNK 0.0861 2 S 3.7540 -0.2050 -0.4590 S.3 1 UNK -0.1694 3 F 7.4950 -0.8930 0.6760 F 1 UNK -0.1698 4 C1 6.3420 -1.0080 -0.0160 C.3 1 UNK 0.3986 5 F1 5.9150 -2.2850 0.0850 F 1 UNK -0.1698 6 F2 6.6270 -0.7800 -1.3190 F 1 UNK -0.1698 7 H 5.1053 -0.2061 1.5033 H 1 UNK 0.0462 8 H1 5.6704 0.9637 0.3151 H 1 UNK 0.0462 9 H2 3.2609 -1.4600 -0.2821 H 1 UNK 0.1019 @BOND 1 6 4 1 2 2 1 1 3 4 5 1 4 4 1 1 5 4 3 1 6 1 7 1 7 1 8 1 8 2 9 1 @MOLECULE FDBF02939 12 11 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.7790 1.0530 0.4050 C.3 1 UNK -0.0178 2 C1 5.2980 -0.0280 0.4660 C.3 1 UNK 0.0888 3 S 3.7540 -0.2050 -0.4590 S.3 1 UNK -0.1553 4 F 7.4950 -0.8930 0.6760 F 1 UNK -0.1698 5 C2 6.3420 -1.0080 -0.0160 C.3 1 UNK 0.3988 6 F1 5.9150 -2.2850 0.0850 F 1 UNK -0.1698 7 F2 6.6270 -0.7800 -1.3190 F 1 UNK -0.1698 8 H 1.7973 1.0963 -0.0184 H 1 UNK 0.0341 9 H1 3.2544 2.0060 0.3015 H 1 UNK 0.0341 10 H2 2.7092 0.8000 1.4423 H 1 UNK 0.0341 11 H3 5.1053 -0.2061 1.5033 H 1 UNK 0.0464 12 H4 5.6704 0.9637 0.3151 H 1 UNK 0.0464 @BOND 1 7 5 1 2 3 1 1 3 3 2 1 4 5 6 1 5 5 2 1 6 5 4 1 7 1 8 1 8 1 9 1 9 1 10 1 10 2 11 1 11 2 12 1 @MOLECULE FDBF02940 25 26 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.7490 -0.7700 -1.0320 C.3 1 UNK -0.0208 2 C1 -4.9500 0.0950 -1.3660 C.3 1 UNK -0.0621 3 Cl 2.7840 -2.5340 0.0220 Cl 1 UNK -0.0835 4 C2 1.5140 -1.3670 0.1090 C.ar 1 UNK 0.0428 5 C3 1.7540 -0.0060 -0.0650 C.ar 1 UNK -0.0426 6 C4 0.7020 0.9040 0.0240 C.ar 1 UNK -0.0465 7 C5 -0.5950 0.4440 0.2770 C.ar 1 UNK 0.0576 8 C6 -0.8570 -0.9260 0.4360 C.ar 1 UNK 0.0421 9 N -2.1400 -1.3900 0.6890 N.pl3 1 UNK -0.3252 10 C7 -3.2740 -0.5360 0.3980 C.3 1 UNK 0.0871 11 N1 -2.9570 0.8670 0.6170 N.am 1 UNK -0.2931 12 C8 -1.7010 1.4160 0.4420 C.2 1 UNK 0.2472 13 O -1.4820 2.6230 0.4570 O.2 1 UNK -0.2701 14 C9 0.2180 -1.8220 0.3630 C.ar 1 UNK -0.0217 15 H -2.9522 -0.5344 -1.7062 H 1 UNK 0.0296 16 H1 -4.0367 -1.7962 -1.1272 H 1 UNK 0.0296 17 H2 -4.6822 1.1271 -1.2765 H 1 UNK 0.0231 18 H3 -5.7483 -0.1263 -0.6888 H 1 UNK 0.0231 19 H4 -5.2664 -0.1057 -2.3682 H 1 UNK 0.0231 20 H5 2.7106 0.3286 -0.2598 H 1 UNK 0.0632 21 H6 0.8791 1.9136 -0.0963 H 1 UNK 0.0626 22 H7 -2.2785 -2.2903 1.0624 H 1 UNK 0.1478 23 H8 -4.0654 -0.7905 1.0717 H 1 UNK 0.0706 24 H9 -3.6839 1.4635 0.9086 H 1 UNK 0.1508 25 H10 0.0500 -2.8312 0.4987 H 1 UNK 0.0651 @BOND 1 2 1 1 2 1 10 1 3 5 6 ar 4 5 4 ar 5 3 4 1 6 6 7 ar 7 4 14 ar 8 7 8 ar 9 7 12 1 10 14 8 ar 11 10 11 1 12 10 9 1 13 8 9 1 14 12 13 2 15 12 11 am 16 1 15 1 17 1 16 1 18 2 17 1 19 2 18 1 20 2 19 1 21 5 20 1 22 6 21 1 23 9 22 1 24 10 23 1 25 11 24 1 26 14 25 1 @MOLECULE FDBF02941 19 20 0 0 0 SMALL GASTEIGER @ATOM 1 Cl 2.7840 -2.5340 0.0220 Cl 1 UNK -0.0835 2 C 1.5140 -1.3670 0.1090 C.ar 1 UNK 0.0428 3 C1 1.7540 -0.0060 -0.0650 C.ar 1 UNK -0.0426 4 C2 0.7020 0.9040 0.0240 C.ar 1 UNK -0.0465 5 C3 -0.5950 0.4440 0.2770 C.ar 1 UNK 0.0576 6 C4 -0.8570 -0.9260 0.4360 C.ar 1 UNK 0.0419 7 N -2.1400 -1.3900 0.6890 N.pl3 1 UNK -0.3278 8 C5 -3.2740 -0.5360 0.3980 C.3 1 UNK 0.0759 9 N1 -2.9570 0.8670 0.6170 N.am 1 UNK -0.2958 10 C6 -1.7010 1.4160 0.4420 C.2 1 UNK 0.2470 11 O -1.4820 2.6230 0.4570 O.2 1 UNK -0.2701 12 C7 0.2180 -1.8220 0.3630 C.ar 1 UNK -0.0217 13 H 2.7106 0.3286 -0.2598 H 1 UNK 0.0632 14 H1 0.8791 1.9136 -0.0963 H 1 UNK 0.0626 15 H2 -2.2785 -2.2903 1.0624 H 1 UNK 0.1476 16 H3 -4.0888 -0.8115 1.0345 H 1 UNK 0.0669 17 H4 -3.5341 -0.6639 -0.6320 H 1 UNK 0.0669 18 H5 -3.6839 1.4635 0.9086 H 1 UNK 0.1505 19 H6 0.0500 -2.8312 0.4987 H 1 UNK 0.0651 @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 7 1 9 6 12 ar 10 7 8 1 11 8 9 1 12 9 10 am 13 10 11 2 14 3 13 1 15 4 14 1 16 7 15 1 17 8 16 1 18 8 17 1 19 9 18 1 20 12 19 1 @MOLECULE FDBF02943 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 N -2.6780 0.6620 -1.1890 N.ar 1 UNK -0.2630 2 N1 -2.2010 -0.5580 -1.4780 N.ar 1 UNK -0.1609 3 C -3.1960 -1.3300 -1.0360 C.ar 1 UNK 0.1380 4 N2 -4.2610 -0.6730 -0.4900 N.ar 1 UNK -0.2199 5 C1 -3.9030 0.5850 -0.6020 C.ar 1 UNK 0.1217 6 C2 -4.6680 1.7710 -0.1760 C.3 1 UNK -0.0051 7 H -2.2033 1.5037 -1.3772 H 1 UNK 0.1902 8 H1 -3.1624 -2.3593 -1.1028 H 1 UNK 0.1066 9 H2 -4.1101 2.6555 -0.4024 H 1 UNK 0.0308 10 H3 -4.8455 1.7213 0.8780 H 1 UNK 0.0308 11 H4 -5.6037 1.7970 -0.6944 H 1 UNK 0.0308 @BOND 1 2 1 ar 2 2 3 ar 3 1 5 ar 4 3 4 ar 5 5 4 ar 6 5 6 1 7 1 7 1 8 3 8 1 9 6 9 1 10 6 10 1 11 6 11 1 @MOLECULE FDBF02944 14 14 0 0 0 SMALL GASTEIGER @ATOM 1 N -2.6780 0.6620 -1.1890 N.ar 1 UNK -0.2525 2 N1 -2.2010 -0.5580 -1.4780 N.ar 1 UNK -0.1585 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 -0.2197 5 C1 -3.9030 0.5850 -0.6020 C.ar 1 UNK 0.1243 6 C2 -4.6680 1.7710 -0.1760 C.3 1 UNK -0.0049 7 C3 -1.9090 1.8400 -1.5040 C.3 1 UNK 0.0322 8 H -3.1624 -2.3593 -1.1028 H 1 UNK 0.1066 9 H1 -4.1101 2.6555 -0.4024 H 1 UNK 0.0308 10 H2 -4.8455 1.7213 0.8780 H 1 UNK 0.0308 11 H3 -5.6037 1.7970 -0.6944 H 1 UNK 0.0308 12 H4 -0.9863 1.5515 -1.9626 H 1 UNK 0.0473 13 H5 -1.7059 2.3842 -0.6054 H 1 UNK 0.0473 14 H6 -2.4641 2.4586 -2.1779 H 1 UNK 0.0473 @BOND 1 7 1 1 2 2 1 ar 3 2 3 ar 4 1 5 ar 5 3 4 ar 6 5 4 ar 7 5 6 1 8 3 8 1 9 6 9 1 10 6 10 1 11 6 11 1 12 7 12 1 13 7 13 1 14 7 14 1 @MOLECULE FDBF02945 14 14 0 0 0 SMALL GASTEIGER @ATOM 1 N -2.6780 0.6620 -1.1890 N.ar 1 UNK -0.2627 2 N1 -2.2010 -0.5580 -1.4780 N.ar 1 UNK -0.1578 3 C -3.1960 -1.3300 -1.0360 C.ar 1 UNK 0.1480 4 N2 -4.2610 -0.6730 -0.4900 N.ar 1 UNK -0.2168 5 C1 -3.9030 0.5850 -0.6020 C.ar 1 UNK 0.1220 6 C2 -4.6680 1.7710 -0.1760 C.3 1 UNK -0.0051 7 C3 -3.1450 -2.8260 -1.1350 C.3 1 UNK -0.0028 8 H -2.2033 1.5037 -1.3772 H 1 UNK 0.1902 9 H1 -4.1101 2.6555 -0.4024 H 1 UNK 0.0308 10 H2 -4.8455 1.7213 0.8780 H 1 UNK 0.0308 11 H3 -5.6037 1.7970 -0.6944 H 1 UNK 0.0308 12 H4 -2.2246 -3.1219 -1.5934 H 1 UNK 0.0309 13 H5 -3.9660 -3.1724 -1.7273 H 1 UNK 0.0309 14 H6 -3.2081 -3.2507 -0.1549 H 1 UNK 0.0309 @BOND 1 2 1 ar 2 2 3 ar 3 1 5 ar 4 7 3 1 5 3 4 ar 6 5 4 ar 7 5 6 1 8 1 8 1 9 6 9 1 10 6 10 1 11 6 11 1 12 7 12 1 13 7 13 1 14 7 14 1 @MOLECULE FDBF02946 14 14 0 0 0 SMALL GASTEIGER @ATOM 1 N -2.6780 0.6620 -1.1890 N.ar 1 UNK -0.2652 2 N1 -2.2010 -0.5580 -1.4780 N.ar 1 UNK -0.1577 3 C -3.1960 -1.3300 -1.0360 C.ar 1 UNK 0.1504 4 N2 -4.2610 -0.6730 -0.4900 N.ar 1 UNK -0.2197 5 C1 -3.9030 0.5850 -0.6020 C.ar 1 UNK 0.1117 6 C2 -3.1450 -2.8260 -1.1350 C.3 1 UNK 0.0062 7 C3 -2.5110 -3.4690 0.1030 C.3 1 UNK -0.0583 8 H -2.2033 1.5037 -1.3772 H 1 UNK 0.1900 9 H1 -4.4653 1.3929 -0.2919 H 1 UNK 0.1041 10 H2 -2.5687 -3.0945 -1.9956 H 1 UNK 0.0342 11 H3 -4.1506 -3.1837 -1.2112 H 1 UNK 0.0342 12 H4 -1.5018 -3.1283 0.2046 H 1 UNK 0.0234 13 H5 -2.5190 -4.5336 -0.0044 H 1 UNK 0.0234 14 H6 -3.0695 -3.1941 0.9733 H 1 UNK 0.0234 @BOND 1 2 1 ar 2 2 3 ar 3 1 5 ar 4 6 3 1 5 6 7 1 6 3 4 ar 7 5 4 ar 8 1 8 1 9 5 9 1 10 6 10 1 11 6 11 1 12 7 12 1 13 7 13 1 14 7 14 1 @MOLECULE FDBF02947 14 14 0 0 0 SMALL GASTEIGER @ATOM 1 N -2.6780 0.6620 -1.1890 N.ar 1 UNK -0.2548 2 N1 -2.2010 -0.5580 -1.4780 N.ar 1 UNK -0.1555 3 C -3.1960 -1.3300 -1.0360 C.ar 1 UNK 0.1479 4 N2 -4.2610 -0.6730 -0.4900 N.ar 1 UNK -0.2197 5 C1 -3.9030 0.5850 -0.6020 C.ar 1 UNK 0.1142 6 C2 -3.1450 -2.8260 -1.1350 C.3 1 UNK -0.0028 7 C3 -1.9090 1.8400 -1.5040 C.3 1 UNK 0.0319 8 H -4.4653 1.3929 -0.2919 H 1 UNK 0.1044 9 H1 -2.2246 -3.1219 -1.5934 H 1 UNK 0.0309 10 H2 -3.9660 -3.1724 -1.7273 H 1 UNK 0.0309 11 H3 -3.2081 -3.2507 -0.1549 H 1 UNK 0.0309 12 H4 -0.9863 1.5515 -1.9626 H 1 UNK 0.0473 13 H5 -1.7059 2.3842 -0.6054 H 1 UNK 0.0473 14 H6 -2.4641 2.4586 -2.1779 H 1 UNK 0.0473 @BOND 1 7 1 1 2 2 1 ar 3 2 3 ar 4 1 5 ar 5 6 3 1 6 3 4 ar 7 5 4 ar 8 5 8 1 9 6 9 1 10 6 10 1 11 6 11 1 12 7 12 1 13 7 13 1 14 7 14 1 @MOLECULE FDBF02948 20 21 0 0 0 SMALL GASTEIGER @ATOM 1 N -2.6780 0.6620 -1.1890 N.ar 1 UNK -0.2476 2 N1 -2.2010 -0.5580 -1.4780 N.ar 1 UNK -0.1581 3 C -3.1960 -1.3300 -1.0360 C.ar 1 UNK 0.1380 4 N2 -4.2610 -0.6730 -0.4900 N.ar 1 UNK -0.2228 5 C1 -3.9030 0.5850 -0.6020 C.ar 1 UNK 0.1146 6 N3 1.7720 0.9780 -1.6950 N.ar 1 UNK -0.2629 7 C2 0.4640 1.1510 -1.9880 C.ar 1 UNK 0.0325 8 C3 -0.4670 1.6760 -1.1060 C.ar 1 UNK -0.0080 9 C4 -0.0260 2.0470 0.1600 C.ar 1 UNK -0.0539 10 C5 1.3130 1.8840 0.4990 C.ar 1 UNK -0.0433 11 C6 2.1630 1.3510 -0.4550 C.ar 1 UNK 0.0276 12 C7 -1.9090 1.8400 -1.5040 C.3 1 UNK 0.0696 13 H -3.1624 -2.3593 -1.1028 H 1 UNK 0.1065 14 H1 -4.4653 1.3929 -0.2919 H 1 UNK 0.1044 15 H2 0.1382 0.8748 -2.9275 H 1 UNK 0.0833 16 H3 -0.6896 2.4415 0.8449 H 1 UNK 0.0622 17 H4 1.6620 2.1520 1.4325 H 1 UNK 0.0633 18 H5 3.1569 1.2308 -0.2044 H 1 UNK 0.0829 19 H6 -2.3221 2.6762 -0.9795 H 1 UNK 0.0559 20 H7 -1.9510 1.9972 -2.5616 H 1 UNK 0.0559 @BOND 1 7 6 ar 2 7 8 ar 3 6 11 ar 4 12 1 1 5 12 8 1 6 2 1 ar 7 2 3 ar 8 1 5 ar 9 8 9 ar 10 3 4 ar 11 5 4 ar 12 11 10 ar 13 9 10 ar 14 3 13 1 15 5 14 1 16 7 15 1 17 9 16 1 18 10 17 1 19 11 18 1 20 12 19 1 21 12 20 1 @MOLECULE FDBF02949 17 17 0 0 0 SMALL GASTEIGER @ATOM 1 N -2.6780 0.6620 -1.1890 N.ar 1 UNK -0.2522 2 N1 -2.2010 -0.5580 -1.4780 N.ar 1 UNK -0.1584 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 -0.2194 5 C1 -3.9030 0.5850 -0.6020 C.ar 1 UNK 0.1271 6 C2 -4.6680 1.7710 -0.1760 C.3 1 UNK 0.0042 7 C3 -4.3680 2.1970 1.2750 C.3 1 UNK -0.0584 8 C4 -1.9090 1.8400 -1.5040 C.3 1 UNK 0.0322 9 H -3.1624 -2.3593 -1.1028 H 1 UNK 0.1066 10 H1 -5.7117 1.5497 -0.2568 H 1 UNK 0.0341 11 H2 -4.3791 2.5815 -0.8120 H 1 UNK 0.0341 12 H3 -4.6451 1.4082 1.9428 H 1 UNK 0.0234 13 H4 -4.9281 3.0776 1.5112 H 1 UNK 0.0234 14 H5 -3.3227 2.4009 1.3780 H 1 UNK 0.0234 15 H6 -0.9863 1.5515 -1.9626 H 1 UNK 0.0473 16 H7 -1.7059 2.3842 -0.6054 H 1 UNK 0.0473 17 H8 -2.4641 2.4586 -2.1779 H 1 UNK 0.0473 @BOND 1 8 1 1 2 2 1 ar 3 2 3 ar 4 1 5 ar 5 3 4 ar 6 5 4 ar 7 5 6 1 8 6 7 1 9 3 9 1 10 6 10 1 11 6 11 1 12 7 12 1 13 7 13 1 14 7 14 1 15 8 15 1 16 8 16 1 17 8 17 1 @MOLECULE FDBF02950 20 20 0 0 0 SMALL GASTEIGER @ATOM 1 N -2.6780 0.6620 -1.1890 N.ar 1 UNK -0.2652 2 N1 -2.2010 -0.5580 -1.4780 N.ar 1 UNK -0.1577 3 C -3.1960 -1.3300 -1.0360 C.ar 1 UNK 0.1507 4 N2 -4.2610 -0.6730 -0.4900 N.ar 1 UNK -0.2197 5 C1 -3.9030 0.5850 -0.6020 C.ar 1 UNK 0.1117 6 C2 -2.4370 -4.9890 -0.0370 C.3 1 UNK -0.0555 7 C3 -1.7720 -5.6280 1.1720 C.3 1 UNK -0.0653 8 C4 -3.1450 -2.8260 -1.1350 C.3 1 UNK 0.0090 9 C5 -2.5110 -3.4690 0.1030 C.3 1 UNK -0.0464 10 H -2.2033 1.5037 -1.3772 H 1 UNK 0.1900 11 H1 -4.4653 1.3929 -0.2919 H 1 UNK 0.1041 12 H2 -1.8718 -5.2304 -0.9129 H 1 UNK 0.0263 13 H3 -3.4347 -5.3684 -0.1111 H 1 UNK 0.0263 14 H4 -0.7711 -5.2610 1.2640 H 1 UNK 0.0230 15 H5 -1.7523 -6.6906 1.0481 H 1 UNK 0.0230 16 H6 -2.3247 -5.3820 2.0546 H 1 UNK 0.0230 17 H7 -2.5687 -3.0945 -1.9956 H 1 UNK 0.0344 18 H8 -4.1506 -3.1837 -1.2112 H 1 UNK 0.0344 19 H9 -3.1006 -3.2264 0.9623 H 1 UNK 0.0269 20 H10 -1.5156 -3.0907 0.2077 H 1 UNK 0.0269 @BOND 1 2 1 ar 2 2 3 ar 3 1 5 ar 4 8 3 1 5 8 9 1 6 3 4 ar 7 5 4 ar 8 6 9 1 9 6 7 1 10 1 10 1 11 5 11 1 12 6 12 1 13 6 13 1 14 7 14 1 15 7 15 1 16 7 16 1 17 8 17 1 18 8 18 1 19 9 19 1 20 9 20 1 @MOLECULE FDBF02951 17 17 0 0 0 SMALL GASTEIGER @ATOM 1 N -2.6780 0.6620 -1.1890 N.ar 1 UNK -0.2548 2 N1 -2.2010 -0.5580 -1.4780 N.ar 1 UNK -0.1552 3 C -3.1960 -1.3300 -1.0360 C.ar 1 UNK 0.1507 4 N2 -4.2610 -0.6730 -0.4900 N.ar 1 UNK -0.2195 5 C1 -3.9030 0.5850 -0.6020 C.ar 1 UNK 0.1143 6 C2 -3.1450 -2.8260 -1.1350 C.3 1 UNK 0.0062 7 C3 -1.9090 1.8400 -1.5040 C.3 1 UNK 0.0319 8 C4 -2.5110 -3.4690 0.1030 C.3 1 UNK -0.0583 9 H -4.4653 1.3929 -0.2919 H 1 UNK 0.1044 10 H1 -2.5687 -3.0945 -1.9956 H 1 UNK 0.0342 11 H2 -4.1506 -3.1837 -1.2112 H 1 UNK 0.0342 12 H3 -0.9863 1.5515 -1.9626 H 1 UNK 0.0473 13 H4 -1.7059 2.3842 -0.6054 H 1 UNK 0.0473 14 H5 -2.4641 2.4586 -2.1779 H 1 UNK 0.0473 15 H6 -1.5018 -3.1283 0.2046 H 1 UNK 0.0234 16 H7 -2.5190 -4.5336 -0.0044 H 1 UNK 0.0234 17 H8 -3.0695 -3.1941 0.9733 H 1 UNK 0.0234 @BOND 1 7 1 1 2 2 1 ar 3 2 3 ar 4 1 5 ar 5 6 3 1 6 6 8 1 7 3 4 ar 8 5 4 ar 9 5 9 1 10 6 10 1 11 6 11 1 12 7 12 1 13 7 13 1 14 7 14 1 15 8 15 1 16 8 16 1 17 8 17 1 @MOLECULE FDBF02952 23 24 0 0 0 SMALL GASTEIGER @ATOM 1 N -2.6780 0.6620 -1.1890 N.ar 1 UNK -0.2474 2 N1 -2.2010 -0.5580 -1.4780 N.ar 1 UNK -0.1549 3 C -3.1960 -1.3300 -1.0360 C.ar 1 UNK 0.1479 4 N2 -4.2610 -0.6730 -0.4900 N.ar 1 UNK -0.2197 5 C1 -3.9030 0.5850 -0.6020 C.ar 1 UNK 0.1149 6 N3 1.7720 0.9780 -1.6950 N.ar 1 UNK -0.2629 7 C2 0.4640 1.1510 -1.9880 C.ar 1 UNK 0.0325 8 C3 -0.4670 1.6760 -1.1060 C.ar 1 UNK -0.0080 9 C4 -0.0260 2.0470 0.1600 C.ar 1 UNK -0.0539 10 C5 1.3130 1.8840 0.4990 C.ar 1 UNK -0.0433 11 C6 2.1630 1.3510 -0.4550 C.ar 1 UNK 0.0276 12 C7 -3.1450 -2.8260 -1.1350 C.3 1 UNK -0.0028 13 C8 -1.9090 1.8400 -1.5040 C.3 1 UNK 0.0696 14 H -4.4653 1.3929 -0.2919 H 1 UNK 0.1044 15 H1 0.1382 0.8748 -2.9275 H 1 UNK 0.0833 16 H2 -0.6896 2.4415 0.8449 H 1 UNK 0.0622 17 H3 1.6620 2.1520 1.4325 H 1 UNK 0.0633 18 H4 3.1569 1.2308 -0.2044 H 1 UNK 0.0829 19 H5 -2.2246 -3.1219 -1.5934 H 1 UNK 0.0309 20 H6 -3.9660 -3.1724 -1.7273 H 1 UNK 0.0309 21 H7 -3.2081 -3.2507 -0.1549 H 1 UNK 0.0309 22 H8 -2.3221 2.6762 -0.9795 H 1 UNK 0.0559 23 H9 -1.9510 1.9972 -2.5616 H 1 UNK 0.0559 @BOND 1 7 6 ar 2 7 8 ar 3 6 11 ar 4 13 1 1 5 13 8 1 6 2 1 ar 7 2 3 ar 8 1 5 ar 9 12 3 1 10 8 9 ar 11 3 4 ar 12 5 4 ar 13 11 10 ar 14 9 10 ar 15 5 14 1 16 7 15 1 17 9 16 1 18 10 17 1 19 11 18 1 20 12 19 1 21 12 20 1 22 12 21 1 23 13 22 1 24 13 23 1 @MOLECULE FDBF02953 17 17 0 0 0 SMALL GASTEIGER @ATOM 1 N -2.6780 0.6620 -1.1890 N.ar 1 UNK -0.2522 2 N1 -2.2010 -0.5580 -1.4780 N.ar 1 UNK -0.1553 3 C -3.1960 -1.3300 -1.0360 C.ar 1 UNK 0.1482 4 N2 -4.2610 -0.6730 -0.4900 N.ar 1 UNK -0.2166 5 C1 -3.9030 0.5850 -0.6020 C.ar 1 UNK 0.1246 6 C2 -4.6680 1.7710 -0.1760 C.3 1 UNK -0.0049 7 C3 -3.1450 -2.8260 -1.1350 C.3 1 UNK -0.0028 8 C4 -1.9090 1.8400 -1.5040 C.3 1 UNK 0.0322 9 H -4.1101 2.6555 -0.4024 H 1 UNK 0.0308 10 H1 -4.8455 1.7213 0.8780 H 1 UNK 0.0308 11 H2 -5.6037 1.7970 -0.6944 H 1 UNK 0.0308 12 H3 -2.2246 -3.1219 -1.5934 H 1 UNK 0.0309 13 H4 -3.9660 -3.1724 -1.7273 H 1 UNK 0.0309 14 H5 -3.2081 -3.2507 -0.1549 H 1 UNK 0.0309 15 H6 -0.9863 1.5515 -1.9626 H 1 UNK 0.0473 16 H7 -1.7059 2.3842 -0.6054 H 1 UNK 0.0473 17 H8 -2.4641 2.4586 -2.1779 H 1 UNK 0.0473 @BOND 1 8 1 1 2 2 1 ar 3 2 3 ar 4 1 5 ar 5 7 3 1 6 3 4 ar 7 5 4 ar 8 5 6 1 9 6 9 1 10 6 10 1 11 6 11 1 12 7 12 1 13 7 13 1 14 7 14 1 15 8 15 1 16 8 16 1 17 8 17 1 @MOLECULE FDBF02954 30 32 0 0 0 SMALL GASTEIGER @ATOM 1 N -2.6780 0.6620 -1.1890 N.ar 1 UNK -0.2476 2 N1 -2.2010 -0.5580 -1.4780 N.ar 1 UNK -0.1581 3 C -3.1960 -1.3300 -1.0360 C.ar 1 UNK 0.1380 4 N2 -4.2610 -0.6730 -0.4900 N.ar 1 UNK -0.2228 5 C1 -3.9030 0.5850 -0.6020 C.ar 1 UNK 0.1146 6 N3 1.7720 0.9780 -1.6950 N.ar 1 UNK -0.2546 7 C2 0.4640 1.1510 -1.9880 C.ar 1 UNK 0.0332 8 C3 -0.4670 1.6760 -1.1060 C.ar 1 UNK -0.0079 9 C4 -0.0260 2.0470 0.1600 C.ar 1 UNK -0.0534 10 C5 1.3130 1.8840 0.4990 C.ar 1 UNK -0.0354 11 C6 2.1630 1.3510 -0.4550 C.ar 1 UNK 0.0710 12 C7 3.5650 1.1510 -0.1740 C.ar 1 UNK 0.0003 13 C8 4.0410 -0.0420 0.3700 C.ar 1 UNK -0.0526 14 C9 5.4030 -0.1970 0.6280 C.ar 1 UNK -0.0611 15 C10 6.2890 0.8420 0.3420 C.ar 1 UNK -0.0617 16 C11 5.8140 2.0350 -0.2010 C.ar 1 UNK -0.0611 17 C12 4.4520 2.1900 -0.4590 C.ar 1 UNK -0.0526 18 C13 -1.9090 1.8400 -1.5040 C.3 1 UNK 0.0696 19 H -3.1624 -2.3593 -1.1028 H 1 UNK 0.1065 20 H1 -4.4653 1.3929 -0.2919 H 1 UNK 0.1044 21 H2 0.1382 0.8748 -2.9275 H 1 UNK 0.0833 22 H3 -0.6896 2.4415 0.8449 H 1 UNK 0.0622 23 H4 1.6620 2.1520 1.4325 H 1 UNK 0.0639 24 H5 3.3852 -0.8102 0.5817 H 1 UNK 0.0624 25 H6 5.7551 -1.0798 1.0302 H 1 UNK 0.0618 26 H7 7.2968 0.7274 0.5325 H 1 UNK 0.0618 27 H8 6.4700 2.8033 -0.4120 H 1 UNK 0.0618 28 H9 4.1002 3.0731 -0.8607 H 1 UNK 0.0624 29 H10 -2.3221 2.6762 -0.9795 H 1 UNK 0.0559 30 H11 -1.9510 1.9972 -2.5616 H 1 UNK 0.0559 @BOND 1 7 6 ar 2 7 8 ar 3 6 11 ar 4 18 1 1 5 18 8 1 6 2 1 ar 7 2 3 ar 8 1 5 ar 9 8 9 ar 10 3 4 ar 11 5 4 ar 12 17 16 ar 13 17 12 ar 14 11 12 1 15 11 10 ar 16 16 15 ar 17 12 13 ar 18 9 10 ar 19 15 14 ar 20 13 14 ar 21 3 19 1 22 5 20 1 23 7 21 1 24 9 22 1 25 10 23 1 26 13 24 1 27 14 25 1 28 15 26 1 29 16 27 1 30 17 28 1 31 18 29 1 32 18 30 1 @MOLECULE FDBF02955 17 17 0 0 0 SMALL GASTEIGER @ATOM 1 N -2.6780 0.6620 -1.1890 N.ar 1 UNK -0.2625 2 N1 -2.2010 -0.5580 -1.4780 N.ar 1 UNK -0.1577 3 C -3.1960 -1.3300 -1.0360 C.ar 1 UNK 0.1480 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 0.1249 6 C2 -4.6680 1.7710 -0.1760 C.3 1 UNK 0.0040 7 C3 -4.3680 2.1970 1.2750 C.3 1 UNK -0.0584 8 C4 -3.1450 -2.8260 -1.1350 C.3 1 UNK -0.0028 9 H -2.2033 1.5037 -1.3772 H 1 UNK 0.1902 10 H1 -5.7117 1.5497 -0.2568 H 1 UNK 0.0341 11 H2 -4.3791 2.5815 -0.8120 H 1 UNK 0.0341 12 H3 -4.6451 1.4082 1.9428 H 1 UNK 0.0234 13 H4 -4.9281 3.0776 1.5112 H 1 UNK 0.0234 14 H5 -3.3227 2.4009 1.3780 H 1 UNK 0.0234 15 H6 -2.2246 -3.1219 -1.5934 H 1 UNK 0.0309 16 H7 -3.9660 -3.1724 -1.7273 H 1 UNK 0.0309 17 H8 -3.2081 -3.2507 -0.1549 H 1 UNK 0.0309 @BOND 1 2 1 ar 2 2 3 ar 3 1 5 ar 4 8 3 1 5 3 4 ar 6 5 4 ar 7 5 6 1 8 6 7 1 9 1 9 1 10 6 10 1 11 6 11 1 12 7 12 1 13 7 13 1 14 7 14 1 15 8 15 1 16 8 16 1 17 8 17 1 @MOLECULE FDBF02956 23 24 0 0 0 SMALL GASTEIGER @ATOM 1 N -2.6780 0.6620 -1.1890 N.ar 1 UNK -0.2451 2 N1 -2.2010 -0.5580 -1.4780 N.ar 1 UNK -0.1579 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 -0.2197 5 C1 -3.9030 0.5850 -0.6020 C.ar 1 UNK 0.1249 6 N3 1.7720 0.9780 -1.6950 N.ar 1 UNK -0.2629 7 C2 0.4640 1.1510 -1.9880 C.ar 1 UNK 0.0325 8 C3 -0.4670 1.6760 -1.1060 C.ar 1 UNK -0.0080 9 C4 -0.0260 2.0470 0.1600 C.ar 1 UNK -0.0539 10 C5 1.3130 1.8840 0.4990 C.ar 1 UNK -0.0433 11 C6 2.1630 1.3510 -0.4550 C.ar 1 UNK 0.0276 12 C7 -4.6680 1.7710 -0.1760 C.3 1 UNK -0.0049 13 C8 -1.9090 1.8400 -1.5040 C.3 1 UNK 0.0699 14 H -3.1624 -2.3593 -1.1028 H 1 UNK 0.1066 15 H1 0.1382 0.8748 -2.9275 H 1 UNK 0.0833 16 H2 -0.6896 2.4415 0.8449 H 1 UNK 0.0622 17 H3 1.6620 2.1520 1.4325 H 1 UNK 0.0633 18 H4 3.1569 1.2308 -0.2044 H 1 UNK 0.0829 19 H5 -4.1101 2.6555 -0.4024 H 1 UNK 0.0308 20 H6 -4.8455 1.7213 0.8780 H 1 UNK 0.0308 21 H7 -5.6037 1.7970 -0.6944 H 1 UNK 0.0308 22 H8 -2.3221 2.6762 -0.9795 H 1 UNK 0.0559 23 H9 -1.9510 1.9972 -2.5616 H 1 UNK 0.0559 @BOND 1 7 6 ar 2 7 8 ar 3 6 11 ar 4 13 1 1 5 13 8 1 6 2 1 ar 7 2 3 ar 8 1 5 ar 9 8 9 ar 10 3 4 ar 11 5 4 ar 12 5 12 1 13 11 10 ar 14 9 10 ar 15 3 14 1 16 7 15 1 17 9 16 1 18 10 17 1 19 11 18 1 20 12 19 1 21 12 20 1 22 12 21 1 23 13 22 1 24 13 23 1 @MOLECULE FDBF02957 23 23 0 0 0 SMALL GASTEIGER @ATOM 1 N -2.6780 0.6620 -1.1890 N.ar 1 UNK -0.2522 2 N1 -2.2010 -0.5580 -1.4780 N.ar 1 UNK -0.1584 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 -0.2194 5 C1 -3.9030 0.5850 -0.6020 C.ar 1 UNK 0.1273 6 C2 -4.6680 1.7710 -0.1760 C.3 1 UNK 0.0070 7 C3 -4.3680 2.1970 1.2750 C.3 1 UNK -0.0464 8 C4 -1.9090 1.8400 -1.5040 C.3 1 UNK 0.0322 9 C5 -5.2050 3.4010 1.7080 C.3 1 UNK -0.0555 10 C6 -4.9250 3.7840 3.1520 C.3 1 UNK -0.0653 11 H -3.1624 -2.3593 -1.1028 H 1 UNK 0.1066 12 H1 -5.7117 1.5497 -0.2568 H 1 UNK 0.0344 13 H2 -4.3791 2.5815 -0.8120 H 1 UNK 0.0344 14 H3 -3.3317 2.4521 1.3520 H 1 UNK 0.0269 15 H4 -4.6158 1.3769 1.9161 H 1 UNK 0.0269 16 H5 -0.9863 1.5515 -1.9626 H 1 UNK 0.0473 17 H6 -1.7059 2.3842 -0.6054 H 1 UNK 0.0473 18 H7 -2.4641 2.4586 -2.1779 H 1 UNK 0.0473 19 H8 -6.2421 3.1575 1.6077 H 1 UNK 0.0263 20 H9 -4.9465 4.2312 1.0844 H 1 UNK 0.0263 21 H10 -5.1774 2.9656 3.7934 H 1 UNK 0.0230 22 H11 -5.5136 4.6380 3.4150 H 1 UNK 0.0230 23 H12 -3.8869 4.0180 3.2641 H 1 UNK 0.0230 @BOND 1 8 1 1 2 2 1 ar 3 2 3 ar 4 1 5 ar 5 3 4 ar 6 5 4 ar 7 5 6 1 8 6 7 1 9 7 9 1 10 9 10 1 11 3 11 1 12 6 12 1 13 6 13 1 14 7 14 1 15 7 15 1 16 8 16 1 17 8 17 1 18 8 18 1 19 9 19 1 20 9 20 1 21 10 21 1 22 10 22 1 23 10 23 1 @MOLECULE FDBF02958 23 23 0 0 0 SMALL GASTEIGER @ATOM 1 N -2.6780 0.6620 -1.1890 N.ar 1 UNK -0.2627 2 N1 -2.2010 -0.5580 -1.4780 N.ar 1 UNK -0.1575 3 C -3.1960 -1.3300 -1.0360 C.ar 1 UNK 0.1510 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 0.1221 6 C2 -4.6680 1.7710 -0.1760 C.3 1 UNK -0.0051 7 C3 -3.1450 -2.8260 -1.1350 C.3 1 UNK 0.0090 8 C4 -2.5110 -3.4690 0.1030 C.3 1 UNK -0.0464 9 C5 -2.4370 -4.9890 -0.0370 C.3 1 UNK -0.0555 10 C6 -1.7720 -5.6280 1.1720 C.3 1 UNK -0.0653 11 H -2.2033 1.5037 -1.3772 H 1 UNK 0.1902 12 H1 -4.1101 2.6555 -0.4024 H 1 UNK 0.0308 13 H2 -4.8455 1.7213 0.8780 H 1 UNK 0.0308 14 H3 -5.6037 1.7970 -0.6944 H 1 UNK 0.0308 15 H4 -2.5687 -3.0945 -1.9956 H 1 UNK 0.0344 16 H5 -4.1506 -3.1837 -1.2112 H 1 UNK 0.0344 17 H6 -3.1006 -3.2264 0.9623 H 1 UNK 0.0269 18 H7 -1.5156 -3.0907 0.2077 H 1 UNK 0.0269 19 H8 -1.8718 -5.2304 -0.9129 H 1 UNK 0.0263 20 H9 -3.4347 -5.3684 -0.1111 H 1 UNK 0.0263 21 H10 -0.7711 -5.2610 1.2640 H 1 UNK 0.0230 22 H11 -1.7523 -6.6906 1.0481 H 1 UNK 0.0230 23 H12 -2.3247 -5.3820 2.0546 H 1 UNK 0.0230 @BOND 1 2 1 ar 2 2 3 ar 3 1 5 ar 4 7 3 1 5 7 8 1 6 3 4 ar 7 5 4 ar 8 5 6 1 9 9 8 1 10 9 10 1 11 1 11 1 12 6 12 1 13 6 13 1 14 6 14 1 15 7 15 1 16 7 16 1 17 8 17 1 18 8 18 1 19 9 19 1 20 9 20 1 21 10 21 1 22 10 22 1 23 10 23 1 @MOLECULE FDBF02959 20 20 0 0 0 SMALL GASTEIGER @ATOM 1 N -2.6780 0.6620 -1.1890 N.ar 1 UNK -0.2522 2 N1 -2.2010 -0.5580 -1.4780 N.ar 1 UNK -0.1550 3 C -3.1960 -1.3300 -1.0360 C.ar 1 UNK 0.1510 4 N2 -4.2610 -0.6730 -0.4900 N.ar 1 UNK -0.2163 5 C1 -3.9030 0.5850 -0.6020 C.ar 1 UNK 0.1246 6 C2 -4.6680 1.7710 -0.1760 C.3 1 UNK -0.0049 7 C3 -3.1450 -2.8260 -1.1350 C.3 1 UNK 0.0062 8 C4 -1.9090 1.8400 -1.5040 C.3 1 UNK 0.0322 9 C5 -2.5110 -3.4690 0.1030 C.3 1 UNK -0.0583 10 H -4.1101 2.6555 -0.4024 H 1 UNK 0.0308 11 H1 -4.8455 1.7213 0.8780 H 1 UNK 0.0308 12 H2 -5.6037 1.7970 -0.6944 H 1 UNK 0.0308 13 H3 -2.5687 -3.0945 -1.9956 H 1 UNK 0.0342 14 H4 -4.1506 -3.1837 -1.2112 H 1 UNK 0.0342 15 H5 -0.9863 1.5515 -1.9626 H 1 UNK 0.0473 16 H6 -1.7059 2.3842 -0.6054 H 1 UNK 0.0473 17 H7 -2.4641 2.4586 -2.1779 H 1 UNK 0.0473 18 H8 -1.5018 -3.1283 0.2046 H 1 UNK 0.0234 19 H9 -2.5190 -4.5336 -0.0044 H 1 UNK 0.0234 20 H10 -3.0695 -3.1941 0.9733 H 1 UNK 0.0234 @BOND 1 8 1 1 2 2 1 ar 3 2 3 ar 4 1 5 ar 5 7 3 1 6 7 9 1 7 3 4 ar 8 5 4 ar 9 5 6 1 10 6 10 1 11 6 11 1 12 6 12 1 13 7 13 1 14 7 14 1 15 8 15 1 16 8 16 1 17 8 17 1 18 9 18 1 19 9 19 1 20 9 20 1 @MOLECULE FDBF02960 26 27 0 0 0 SMALL GASTEIGER @ATOM 1 N -2.6780 0.6620 -1.1890 N.ar 1 UNK -0.2448 2 N1 -2.2010 -0.5580 -1.4780 N.ar 1 UNK -0.1547 3 C -3.1960 -1.3300 -1.0360 C.ar 1 UNK 0.1482 4 N2 -4.2610 -0.6730 -0.4900 N.ar 1 UNK -0.2166 5 C1 -3.9030 0.5850 -0.6020 C.ar 1 UNK 0.1253 6 N3 1.7720 0.9780 -1.6950 N.ar 1 UNK -0.2629 7 C2 0.4640 1.1510 -1.9880 C.ar 1 UNK 0.0325 8 C3 -0.4670 1.6760 -1.1060 C.ar 1 UNK -0.0080 9 C4 -0.0260 2.0470 0.1600 C.ar 1 UNK -0.0539 10 C5 1.3130 1.8840 0.4990 C.ar 1 UNK -0.0433 11 C6 2.1630 1.3510 -0.4550 C.ar 1 UNK 0.0276 12 C7 -4.6680 1.7710 -0.1760 C.3 1 UNK -0.0048 13 C8 -3.1450 -2.8260 -1.1350 C.3 1 UNK -0.0028 14 C9 -1.9090 1.8400 -1.5040 C.3 1 UNK 0.0699 15 H 0.1382 0.8748 -2.9275 H 1 UNK 0.0833 16 H1 -0.6896 2.4415 0.8449 H 1 UNK 0.0622 17 H2 1.6620 2.1520 1.4325 H 1 UNK 0.0633 18 H3 3.1569 1.2308 -0.2044 H 1 UNK 0.0829 19 H4 -4.1101 2.6555 -0.4024 H 1 UNK 0.0308 20 H5 -4.8455 1.7213 0.8780 H 1 UNK 0.0308 21 H6 -5.6037 1.7970 -0.6944 H 1 UNK 0.0308 22 H7 -2.2246 -3.1219 -1.5934 H 1 UNK 0.0309 23 H8 -3.9660 -3.1724 -1.7273 H 1 UNK 0.0309 24 H9 -3.2081 -3.2507 -0.1549 H 1 UNK 0.0309 25 H10 -2.3221 2.6762 -0.9795 H 1 UNK 0.0559 26 H11 -1.9510 1.9972 -2.5616 H 1 UNK 0.0559 @BOND 1 7 6 ar 2 7 8 ar 3 6 11 ar 4 14 1 1 5 14 8 1 6 2 1 ar 7 2 3 ar 8 1 5 ar 9 13 3 1 10 8 9 ar 11 3 4 ar 12 5 4 ar 13 5 12 1 14 11 10 ar 15 9 10 ar 16 7 15 1 17 9 16 1 18 10 17 1 19 11 18 1 20 12 19 1 21 12 20 1 22 12 21 1 23 13 22 1 24 13 23 1 25 13 24 1 26 14 25 1 27 14 26 1 @MOLECULE FDBF02961 20 20 0 0 0 SMALL GASTEIGER @ATOM 1 N -2.6780 0.6620 -1.1890 N.ar 1 UNK -0.2520 2 N1 -2.2010 -0.5580 -1.4780 N.ar 1 UNK -0.1553 3 C -3.1960 -1.3300 -1.0360 C.ar 1 UNK 0.1482 4 N2 -4.2610 -0.6730 -0.4900 N.ar 1 UNK -0.2163 5 C1 -3.9030 0.5850 -0.6020 C.ar 1 UNK 0.1274 6 C2 -4.6680 1.7710 -0.1760 C.3 1 UNK 0.0042 7 C3 -4.3680 2.1970 1.2750 C.3 1 UNK -0.0584 8 C4 -3.1450 -2.8260 -1.1350 C.3 1 UNK -0.0028 9 C5 -1.9090 1.8400 -1.5040 C.3 1 UNK 0.0322 10 H -5.7117 1.5497 -0.2568 H 1 UNK 0.0341 11 H1 -4.3791 2.5815 -0.8120 H 1 UNK 0.0341 12 H2 -4.6451 1.4082 1.9428 H 1 UNK 0.0234 13 H3 -4.9281 3.0776 1.5112 H 1 UNK 0.0234 14 H4 -3.3227 2.4009 1.3780 H 1 UNK 0.0234 15 H5 -2.2246 -3.1219 -1.5934 H 1 UNK 0.0309 16 H6 -3.9660 -3.1724 -1.7273 H 1 UNK 0.0309 17 H7 -3.2081 -3.2507 -0.1549 H 1 UNK 0.0309 18 H8 -0.9863 1.5515 -1.9626 H 1 UNK 0.0473 19 H9 -1.7059 2.3842 -0.6054 H 1 UNK 0.0473 20 H10 -2.4641 2.4586 -2.1779 H 1 UNK 0.0473 @BOND 1 9 1 1 2 2 1 ar 3 2 3 ar 4 1 5 ar 5 8 3 1 6 3 4 ar 7 5 4 ar 8 5 6 1 9 6 7 1 10 6 10 1 11 6 11 1 12 7 12 1 13 7 13 1 14 7 14 1 15 8 15 1 16 8 16 1 17 8 17 1 18 9 18 1 19 9 19 1 20 9 20 1 @MOLECULE FDBF02962 33 35 0 0 0 SMALL GASTEIGER @ATOM 1 N -2.6780 0.6620 -1.1890 N.ar 1 UNK -0.2451 2 N1 -2.2010 -0.5580 -1.4780 N.ar 1 UNK -0.1579 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 -0.2197 5 C1 -3.9030 0.5850 -0.6020 C.ar 1 UNK 0.1249 6 N3 1.7720 0.9780 -1.6950 N.ar 1 UNK -0.2546 7 C2 0.4640 1.1510 -1.9880 C.ar 1 UNK 0.0332 8 C3 -0.4670 1.6760 -1.1060 C.ar 1 UNK -0.0079 9 C4 -0.0260 2.0470 0.1600 C.ar 1 UNK -0.0534 10 C5 1.3130 1.8840 0.4990 C.ar 1 UNK -0.0354 11 C6 2.1630 1.3510 -0.4550 C.ar 1 UNK 0.0710 12 C7 3.5650 1.1510 -0.1740 C.ar 1 UNK 0.0003 13 C8 4.0410 -0.0420 0.3700 C.ar 1 UNK -0.0526 14 C9 5.4030 -0.1970 0.6280 C.ar 1 UNK -0.0611 15 C10 6.2890 0.8420 0.3420 C.ar 1 UNK -0.0617 16 C11 5.8140 2.0350 -0.2010 C.ar 1 UNK -0.0611 17 C12 4.4520 2.1900 -0.4590 C.ar 1 UNK -0.0526 18 C13 -4.6680 1.7710 -0.1760 C.3 1 UNK -0.0049 19 C14 -1.9090 1.8400 -1.5040 C.3 1 UNK 0.0699 20 H -3.1624 -2.3593 -1.1028 H 1 UNK 0.1066 21 H1 0.1382 0.8748 -2.9275 H 1 UNK 0.0833 22 H2 -0.6896 2.4415 0.8449 H 1 UNK 0.0622 23 H3 1.6620 2.1520 1.4325 H 1 UNK 0.0639 24 H4 3.3852 -0.8102 0.5817 H 1 UNK 0.0624 25 H5 5.7551 -1.0798 1.0302 H 1 UNK 0.0618 26 H6 7.2968 0.7274 0.5325 H 1 UNK 0.0618 27 H7 6.4700 2.8033 -0.4120 H 1 UNK 0.0618 28 H8 4.1002 3.0731 -0.8607 H 1 UNK 0.0624 29 H9 -4.1101 2.6555 -0.4024 H 1 UNK 0.0308 30 H10 -4.8455 1.7213 0.8780 H 1 UNK 0.0308 31 H11 -5.6037 1.7970 -0.6944 H 1 UNK 0.0308 32 H12 -2.3221 2.6762 -0.9795 H 1 UNK 0.0559 33 H13 -1.9510 1.9972 -2.5616 H 1 UNK 0.0559 @BOND 1 7 6 ar 2 7 8 ar 3 6 11 ar 4 19 1 1 5 19 8 1 6 2 1 ar 7 2 3 ar 8 1 5 ar 9 8 9 ar 10 3 4 ar 11 5 4 ar 12 5 18 1 13 17 16 ar 14 17 12 ar 15 11 12 1 16 11 10 ar 17 16 15 ar 18 12 13 ar 19 9 10 ar 20 15 14 ar 21 13 14 ar 22 3 20 1 23 7 21 1 24 9 22 1 25 10 23 1 26 13 24 1 27 14 25 1 28 15 26 1 29 16 27 1 30 17 28 1 31 18 29 1 32 18 30 1 33 18 31 1 34 19 32 1 35 19 33 1 @MOLECULE FDBF02963 26 27 0 0 0 SMALL GASTEIGER @ATOM 1 N -2.6780 0.6620 -1.1890 N.ar 1 UNK -0.2448 2 N1 -2.2010 -0.5580 -1.4780 N.ar 1 UNK -0.1579 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 -0.2194 5 C1 -3.9030 0.5850 -0.6020 C.ar 1 UNK 0.1277 6 N3 1.7720 0.9780 -1.6950 N.ar 1 UNK -0.2629 7 C2 0.4640 1.1510 -1.9880 C.ar 1 UNK 0.0325 8 C3 -0.4670 1.6760 -1.1060 C.ar 1 UNK -0.0080 9 C4 -0.0260 2.0470 0.1600 C.ar 1 UNK -0.0539 10 C5 1.3130 1.8840 0.4990 C.ar 1 UNK -0.0433 11 C6 2.1630 1.3510 -0.4550 C.ar 1 UNK 0.0276 12 C7 -4.6680 1.7710 -0.1760 C.3 1 UNK 0.0042 13 C8 -4.3680 2.1970 1.2750 C.3 1 UNK -0.0584 14 C9 -1.9090 1.8400 -1.5040 C.3 1 UNK 0.0699 15 H -3.1624 -2.3593 -1.1028 H 1 UNK 0.1066 16 H1 0.1382 0.8748 -2.9275 H 1 UNK 0.0833 17 H2 -0.6896 2.4415 0.8449 H 1 UNK 0.0622 18 H3 1.6620 2.1520 1.4325 H 1 UNK 0.0633 19 H4 3.1569 1.2308 -0.2044 H 1 UNK 0.0829 20 H5 -5.7117 1.5497 -0.2568 H 1 UNK 0.0341 21 H6 -4.3791 2.5815 -0.8120 H 1 UNK 0.0341 22 H7 -4.6451 1.4082 1.9428 H 1 UNK 0.0234 23 H8 -4.9281 3.0776 1.5112 H 1 UNK 0.0234 24 H9 -3.3227 2.4009 1.3780 H 1 UNK 0.0234 25 H10 -2.3221 2.6762 -0.9795 H 1 UNK 0.0559 26 H11 -1.9510 1.9972 -2.5616 H 1 UNK 0.0559 @BOND 1 7 6 ar 2 7 8 ar 3 6 11 ar 4 14 1 1 5 14 8 1 6 2 1 ar 7 2 3 ar 8 1 5 ar 9 8 9 ar 10 3 4 ar 11 5 4 ar 12 5 12 1 13 11 10 ar 14 12 13 1 15 9 10 ar 16 3 15 1 17 7 16 1 18 9 17 1 19 10 18 1 20 11 19 1 21 12 20 1 22 12 21 1 23 13 22 1 24 13 23 1 25 13 24 1 26 14 25 1 27 14 26 1 @MOLECULE FDBF02964 26 27 0 0 0 SMALL GASTEIGER @ATOM 1 N -2.6780 0.6620 -1.1890 N.ar 1 UNK -0.2474 2 N1 -2.2010 -0.5580 -1.4780 N.ar 1 UNK -0.1547 3 C -3.1960 -1.3300 -1.0360 C.ar 1 UNK 0.1507 4 N2 -4.2610 -0.6730 -0.4900 N.ar 1 UNK -0.2194 5 C1 -3.9030 0.5850 -0.6020 C.ar 1 UNK 0.1149 6 N3 1.7720 0.9780 -1.6950 N.ar 1 UNK -0.2629 7 C2 0.4640 1.1510 -1.9880 C.ar 1 UNK 0.0325 8 C3 -0.4670 1.6760 -1.1060 C.ar 1 UNK -0.0080 9 C4 -0.0260 2.0470 0.1600 C.ar 1 UNK -0.0539 10 C5 1.3130 1.8840 0.4990 C.ar 1 UNK -0.0433 11 C6 2.1630 1.3510 -0.4550 C.ar 1 UNK 0.0276 12 C7 -3.1450 -2.8260 -1.1350 C.3 1 UNK 0.0062 13 C8 -1.9090 1.8400 -1.5040 C.3 1 UNK 0.0696 14 C9 -2.5110 -3.4690 0.1030 C.3 1 UNK -0.0583 15 H -4.4653 1.3929 -0.2919 H 1 UNK 0.1044 16 H1 0.1382 0.8748 -2.9275 H 1 UNK 0.0833 17 H2 -0.6896 2.4415 0.8449 H 1 UNK 0.0622 18 H3 1.6620 2.1520 1.4325 H 1 UNK 0.0633 19 H4 3.1569 1.2308 -0.2044 H 1 UNK 0.0829 20 H5 -2.5687 -3.0945 -1.9956 H 1 UNK 0.0342 21 H6 -4.1506 -3.1837 -1.2112 H 1 UNK 0.0342 22 H7 -2.3221 2.6762 -0.9795 H 1 UNK 0.0559 23 H8 -1.9510 1.9972 -2.5616 H 1 UNK 0.0559 24 H9 -1.5018 -3.1283 0.2046 H 1 UNK 0.0234 25 H10 -2.5190 -4.5336 -0.0044 H 1 UNK 0.0234 26 H11 -3.0695 -3.1941 0.9733 H 1 UNK 0.0234 @BOND 1 7 6 ar 2 7 8 ar 3 6 11 ar 4 13 1 1 5 13 8 1 6 2 1 ar 7 2 3 ar 8 1 5 ar 9 12 3 1 10 12 14 1 11 8 9 ar 12 3 4 ar 13 5 4 ar 14 11 10 ar 15 9 10 ar 16 5 15 1 17 7 16 1 18 9 17 1 19 10 18 1 20 11 19 1 21 12 20 1 22 12 21 1 23 13 22 1 24 13 23 1 25 14 24 1 26 14 25 1 27 14 26 1 @MOLECULE FDBF02965 23 23 0 0 0 SMALL GASTEIGER @ATOM 1 N -2.6780 0.6620 -1.1890 N.ar 1 UNK -0.2548 2 N1 -2.2010 -0.5580 -1.4780 N.ar 1 UNK -0.1552 3 C -3.1960 -1.3300 -1.0360 C.ar 1 UNK 0.1509 4 N2 -4.2610 -0.6730 -0.4900 N.ar 1 UNK -0.2194 5 C1 -3.9030 0.5850 -0.6020 C.ar 1 UNK 0.1143 6 C2 -3.1450 -2.8260 -1.1350 C.3 1 UNK 0.0090 7 C3 -1.9090 1.8400 -1.5040 C.3 1 UNK 0.0319 8 C4 -2.5110 -3.4690 0.1030 C.3 1 UNK -0.0464 9 C5 -2.4370 -4.9890 -0.0370 C.3 1 UNK -0.0555 10 C6 -1.7720 -5.6280 1.1720 C.3 1 UNK -0.0653 11 H -4.4653 1.3929 -0.2919 H 1 UNK 0.1044 12 H1 -2.5687 -3.0945 -1.9956 H 1 UNK 0.0344 13 H2 -4.1506 -3.1837 -1.2112 H 1 UNK 0.0344 14 H3 -0.9863 1.5515 -1.9626 H 1 UNK 0.0473 15 H4 -1.7059 2.3842 -0.6054 H 1 UNK 0.0473 16 H5 -2.4641 2.4586 -2.1779 H 1 UNK 0.0473 17 H6 -3.1006 -3.2264 0.9623 H 1 UNK 0.0269 18 H7 -1.5156 -3.0907 0.2077 H 1 UNK 0.0269 19 H8 -1.8718 -5.2304 -0.9129 H 1 UNK 0.0263 20 H9 -3.4347 -5.3684 -0.1111 H 1 UNK 0.0263 21 H10 -0.7711 -5.2610 1.2640 H 1 UNK 0.0230 22 H11 -1.7523 -6.6906 1.0481 H 1 UNK 0.0230 23 H12 -2.3247 -5.3820 2.0546 H 1 UNK 0.0230 @BOND 1 7 1 1 2 2 1 ar 3 2 3 ar 4 1 5 ar 5 6 3 1 6 6 8 1 7 3 4 ar 8 5 4 ar 9 9 8 1 10 9 10 1 11 5 11 1 12 6 12 1 13 6 13 1 14 7 14 1 15 7 15 1 16 7 16 1 17 8 17 1 18 8 18 1 19 9 19 1 20 9 20 1 21 10 21 1 22 10 22 1 23 10 23 1 @MOLECULE FDBF02966 33 35 0 0 0 SMALL GASTEIGER @ATOM 1 N -2.6780 0.6620 -1.1890 N.ar 1 UNK -0.2474 2 N1 -2.2010 -0.5580 -1.4780 N.ar 1 UNK -0.1549 3 C -3.1960 -1.3300 -1.0360 C.ar 1 UNK 0.1479 4 N2 -4.2610 -0.6730 -0.4900 N.ar 1 UNK -0.2197 5 C1 -3.9030 0.5850 -0.6020 C.ar 1 UNK 0.1149 6 N3 1.7720 0.9780 -1.6950 N.ar 1 UNK -0.2546 7 C2 0.4640 1.1510 -1.9880 C.ar 1 UNK 0.0332 8 C3 -0.4670 1.6760 -1.1060 C.ar 1 UNK -0.0079 9 C4 -0.0260 2.0470 0.1600 C.ar 1 UNK -0.0534 10 C5 1.3130 1.8840 0.4990 C.ar 1 UNK -0.0354 11 C6 2.1630 1.3510 -0.4550 C.ar 1 UNK 0.0710 12 C7 3.5650 1.1510 -0.1740 C.ar 1 UNK 0.0003 13 C8 4.0410 -0.0420 0.3700 C.ar 1 UNK -0.0526 14 C9 5.4030 -0.1970 0.6280 C.ar 1 UNK -0.0611 15 C10 6.2890 0.8420 0.3420 C.ar 1 UNK -0.0617 16 C11 5.8140 2.0350 -0.2010 C.ar 1 UNK -0.0611 17 C12 4.4520 2.1900 -0.4590 C.ar 1 UNK -0.0526 18 C13 -3.1450 -2.8260 -1.1350 C.3 1 UNK -0.0028 19 C14 -1.9090 1.8400 -1.5040 C.3 1 UNK 0.0696 20 H -4.4653 1.3929 -0.2919 H 1 UNK 0.1044 21 H1 0.1382 0.8748 -2.9275 H 1 UNK 0.0833 22 H2 -0.6896 2.4415 0.8449 H 1 UNK 0.0622 23 H3 1.6620 2.1520 1.4325 H 1 UNK 0.0639 24 H4 3.3852 -0.8102 0.5817 H 1 UNK 0.0624 25 H5 5.7551 -1.0798 1.0302 H 1 UNK 0.0618 26 H6 7.2968 0.7274 0.5325 H 1 UNK 0.0618 27 H7 6.4700 2.8033 -0.4120 H 1 UNK 0.0618 28 H8 4.1002 3.0731 -0.8607 H 1 UNK 0.0624 29 H9 -2.2246 -3.1219 -1.5934 H 1 UNK 0.0309 30 H10 -3.9660 -3.1724 -1.7273 H 1 UNK 0.0309 31 H11 -3.2081 -3.2507 -0.1549 H 1 UNK 0.0309 32 H12 -2.3221 2.6762 -0.9795 H 1 UNK 0.0559 33 H13 -1.9510 1.9972 -2.5616 H 1 UNK 0.0559 @BOND 1 7 6 ar 2 7 8 ar 3 6 11 ar 4 19 1 1 5 19 8 1 6 2 1 ar 7 2 3 ar 8 1 5 ar 9 18 3 1 10 8 9 ar 11 3 4 ar 12 5 4 ar 13 17 16 ar 14 17 12 ar 15 11 12 1 16 11 10 ar 17 16 15 ar 18 12 13 ar 19 9 10 ar 20 15 14 ar 21 13 14 ar 22 5 20 1 23 7 21 1 24 9 22 1 25 10 23 1 26 13 24 1 27 14 25 1 28 15 26 1 29 16 27 1 30 17 28 1 31 18 29 1 32 18 30 1 33 18 31 1 34 19 32 1 35 19 33 1 @MOLECULE FDBF02967 20 20 0 0 0 SMALL GASTEIGER @ATOM 1 N -2.6780 0.6620 -1.1890 N.ar 1 UNK -0.2625 2 N1 -2.2010 -0.5580 -1.4780 N.ar 1 UNK -0.1575 3 C -3.1960 -1.3300 -1.0360 C.ar 1 UNK 0.1508 4 N2 -4.2610 -0.6730 -0.4900 N.ar 1 UNK -0.2162 5 C1 -3.9030 0.5850 -0.6020 C.ar 1 UNK 0.1249 6 C2 -4.6680 1.7710 -0.1760 C.3 1 UNK 0.0040 7 C3 -4.3680 2.1970 1.2750 C.3 1 UNK -0.0584 8 C4 -3.1450 -2.8260 -1.1350 C.3 1 UNK 0.0062 9 C5 -2.5110 -3.4690 0.1030 C.3 1 UNK -0.0583 10 H -2.2033 1.5037 -1.3772 H 1 UNK 0.1902 11 H1 -5.7117 1.5497 -0.2568 H 1 UNK 0.0341 12 H2 -4.3791 2.5815 -0.8120 H 1 UNK 0.0341 13 H3 -4.6451 1.4082 1.9428 H 1 UNK 0.0234 14 H4 -4.9281 3.0776 1.5112 H 1 UNK 0.0234 15 H5 -3.3227 2.4009 1.3780 H 1 UNK 0.0234 16 H6 -2.5687 -3.0945 -1.9956 H 1 UNK 0.0342 17 H7 -4.1506 -3.1837 -1.2112 H 1 UNK 0.0342 18 H8 -1.5018 -3.1283 0.2046 H 1 UNK 0.0234 19 H9 -2.5190 -4.5336 -0.0044 H 1 UNK 0.0234 20 H10 -3.0695 -3.1941 0.9733 H 1 UNK 0.0234 @BOND 1 2 1 ar 2 2 3 ar 3 1 5 ar 4 8 3 1 5 8 9 1 6 3 4 ar 7 5 4 ar 8 5 6 1 9 6 7 1 10 1 10 1 11 6 11 1 12 6 12 1 13 7 13 1 14 7 14 1 15 7 15 1 16 8 16 1 17 8 17 1 18 9 18 1 19 9 19 1 20 9 20 1 @MOLECULE FDBF02968 26 26 0 0 0 SMALL GASTEIGER @ATOM 1 N -2.6780 0.6620 -1.1890 N.ar 1 UNK -0.2520 2 N1 -2.2010 -0.5580 -1.4780 N.ar 1 UNK -0.1553 3 C -3.1960 -1.3300 -1.0360 C.ar 1 UNK 0.1482 4 N2 -4.2610 -0.6730 -0.4900 N.ar 1 UNK -0.2163 5 C1 -3.9030 0.5850 -0.6020 C.ar 1 UNK 0.1276 6 C2 -4.6680 1.7710 -0.1760 C.3 1 UNK 0.0070 7 C3 -4.3680 2.1970 1.2750 C.3 1 UNK -0.0464 8 C4 -3.1450 -2.8260 -1.1350 C.3 1 UNK -0.0028 9 C5 -1.9090 1.8400 -1.5040 C.3 1 UNK 0.0322 10 C6 -5.2050 3.4010 1.7080 C.3 1 UNK -0.0555 11 C7 -4.9250 3.7840 3.1520 C.3 1 UNK -0.0653 12 H -5.7117 1.5497 -0.2568 H 1 UNK 0.0344 13 H1 -4.3791 2.5815 -0.8120 H 1 UNK 0.0344 14 H2 -3.3317 2.4521 1.3520 H 1 UNK 0.0269 15 H3 -4.6158 1.3769 1.9161 H 1 UNK 0.0269 16 H4 -2.2246 -3.1219 -1.5934 H 1 UNK 0.0309 17 H5 -3.9660 -3.1724 -1.7273 H 1 UNK 0.0309 18 H6 -3.2081 -3.2507 -0.1549 H 1 UNK 0.0309 19 H7 -0.9863 1.5515 -1.9626 H 1 UNK 0.0473 20 H8 -1.7059 2.3842 -0.6054 H 1 UNK 0.0473 21 H9 -2.4641 2.4586 -2.1779 H 1 UNK 0.0473 22 H10 -6.2421 3.1575 1.6077 H 1 UNK 0.0263 23 H11 -4.9465 4.2312 1.0844 H 1 UNK 0.0263 24 H12 -5.1774 2.9656 3.7934 H 1 UNK 0.0230 25 H13 -5.5136 4.6380 3.4150 H 1 UNK 0.0230 26 H14 -3.8869 4.0180 3.2641 H 1 UNK 0.0230 @BOND 1 9 1 1 2 2 1 ar 3 2 3 ar 4 1 5 ar 5 8 3 1 6 3 4 ar 7 5 4 ar 8 5 6 1 9 6 7 1 10 7 10 1 11 10 11 1 12 6 12 1 13 6 13 1 14 7 14 1 15 7 15 1 16 8 16 1 17 8 17 1 18 8 18 1 19 9 19 1 20 9 20 1 21 9 21 1 22 10 22 1 23 10 23 1 24 11 24 1 25 11 25 1 26 11 26 1 @MOLECULE FDBF02969 29 30 0 0 0 SMALL GASTEIGER @ATOM 1 N -2.6780 0.6620 -1.1890 N.ar 1 UNK -0.2448 2 N1 -2.2010 -0.5580 -1.4780 N.ar 1 UNK -0.1545 3 C -3.1960 -1.3300 -1.0360 C.ar 1 UNK 0.1510 4 N2 -4.2610 -0.6730 -0.4900 N.ar 1 UNK -0.2163 5 C1 -3.9030 0.5850 -0.6020 C.ar 1 UNK 0.1253 6 N3 1.7720 0.9780 -1.6950 N.ar 1 UNK -0.2629 7 C2 0.4640 1.1510 -1.9880 C.ar 1 UNK 0.0325 8 C3 -0.4670 1.6760 -1.1060 C.ar 1 UNK -0.0080 9 C4 -0.0260 2.0470 0.1600 C.ar 1 UNK -0.0539 10 C5 1.3130 1.8840 0.4990 C.ar 1 UNK -0.0433 11 C6 2.1630 1.3510 -0.4550 C.ar 1 UNK 0.0276 12 C7 -4.6680 1.7710 -0.1760 C.3 1 UNK -0.0048 13 C8 -3.1450 -2.8260 -1.1350 C.3 1 UNK 0.0062 14 C9 -1.9090 1.8400 -1.5040 C.3 1 UNK 0.0699 15 C10 -2.5110 -3.4690 0.1030 C.3 1 UNK -0.0583 16 H 0.1382 0.8748 -2.9275 H 1 UNK 0.0833 17 H1 -0.6896 2.4415 0.8449 H 1 UNK 0.0622 18 H2 1.6620 2.1520 1.4325 H 1 UNK 0.0633 19 H3 3.1569 1.2308 -0.2044 H 1 UNK 0.0829 20 H4 -4.1101 2.6555 -0.4024 H 1 UNK 0.0308 21 H5 -4.8455 1.7213 0.8780 H 1 UNK 0.0308 22 H6 -5.6037 1.7970 -0.6944 H 1 UNK 0.0308 23 H7 -2.5687 -3.0945 -1.9956 H 1 UNK 0.0342 24 H8 -4.1506 -3.1837 -1.2112 H 1 UNK 0.0342 25 H9 -2.3221 2.6762 -0.9795 H 1 UNK 0.0559 26 H10 -1.9510 1.9972 -2.5616 H 1 UNK 0.0559 27 H11 -1.5018 -3.1283 0.2046 H 1 UNK 0.0234 28 H12 -2.5190 -4.5336 -0.0044 H 1 UNK 0.0234 29 H13 -3.0695 -3.1941 0.9733 H 1 UNK 0.0234 @BOND 1 7 6 ar 2 7 8 ar 3 6 11 ar 4 14 1 1 5 14 8 1 6 2 1 ar 7 2 3 ar 8 1 5 ar 9 13 3 1 10 13 15 1 11 8 9 ar 12 3 4 ar 13 5 4 ar 14 5 12 1 15 11 10 ar 16 9 10 ar 17 7 16 1 18 9 17 1 19 10 18 1 20 11 19 1 21 12 20 1 22 12 21 1 23 12 22 1 24 13 23 1 25 13 24 1 26 14 25 1 27 14 26 1 28 15 27 1 29 15 28 1 30 15 29 1 @MOLECULE FDBF02970 26 26 0 0 0 SMALL GASTEIGER @ATOM 1 N -2.6780 0.6620 -1.1890 N.ar 1 UNK -0.2522 2 N1 -2.2010 -0.5580 -1.4780 N.ar 1 UNK -0.1550 3 C -3.1960 -1.3300 -1.0360 C.ar 1 UNK 0.1512 4 N2 -4.2610 -0.6730 -0.4900 N.ar 1 UNK -0.2163 5 C1 -3.9030 0.5850 -0.6020 C.ar 1 UNK 0.1246 6 C2 -4.6680 1.7710 -0.1760 C.3 1 UNK -0.0049 7 C3 -3.1450 -2.8260 -1.1350 C.3 1 UNK 0.0090 8 C4 -1.9090 1.8400 -1.5040 C.3 1 UNK 0.0322 9 C5 -2.5110 -3.4690 0.1030 C.3 1 UNK -0.0464 10 C6 -2.4370 -4.9890 -0.0370 C.3 1 UNK -0.0555 11 C7 -1.7720 -5.6280 1.1720 C.3 1 UNK -0.0653 12 H -4.1101 2.6555 -0.4024 H 1 UNK 0.0308 13 H1 -4.8455 1.7213 0.8780 H 1 UNK 0.0308 14 H2 -5.6037 1.7970 -0.6944 H 1 UNK 0.0308 15 H3 -2.5687 -3.0945 -1.9956 H 1 UNK 0.0344 16 H4 -4.1506 -3.1837 -1.2112 H 1 UNK 0.0344 17 H5 -0.9863 1.5515 -1.9626 H 1 UNK 0.0473 18 H6 -1.7059 2.3842 -0.6054 H 1 UNK 0.0473 19 H7 -2.4641 2.4586 -2.1779 H 1 UNK 0.0473 20 H8 -3.1006 -3.2264 0.9623 H 1 UNK 0.0269 21 H9 -1.5156 -3.0907 0.2077 H 1 UNK 0.0269 22 H10 -1.8718 -5.2304 -0.9129 H 1 UNK 0.0263 23 H11 -3.4347 -5.3684 -0.1111 H 1 UNK 0.0263 24 H12 -0.7711 -5.2610 1.2640 H 1 UNK 0.0230 25 H13 -1.7523 -6.6906 1.0481 H 1 UNK 0.0230 26 H14 -2.3247 -5.3820 2.0546 H 1 UNK 0.0230 @BOND 1 8 1 1 2 2 1 ar 3 2 3 ar 4 1 5 ar 5 7 3 1 6 7 9 1 7 3 4 ar 8 5 4 ar 9 5 6 1 10 10 9 1 11 10 11 1 12 6 12 1 13 6 13 1 14 6 14 1 15 7 15 1 16 7 16 1 17 8 17 1 18 8 18 1 19 8 19 1 20 9 20 1 21 9 21 1 22 10 22 1 23 10 23 1 24 11 24 1 25 11 25 1 26 11 26 1 @MOLECULE FDBF02971 36 38 0 0 0 SMALL GASTEIGER @ATOM 1 N -2.6780 0.6620 -1.1890 N.ar 1 UNK -0.2448 2 N1 -2.2010 -0.5580 -1.4780 N.ar 1 UNK -0.1547 3 C -3.1960 -1.3300 -1.0360 C.ar 1 UNK 0.1482 4 N2 -4.2610 -0.6730 -0.4900 N.ar 1 UNK -0.2166 5 C1 -3.9030 0.5850 -0.6020 C.ar 1 UNK 0.1253 6 N3 1.7720 0.9780 -1.6950 N.ar 1 UNK -0.2546 7 C2 0.4640 1.1510 -1.9880 C.ar 1 UNK 0.0332 8 C3 -0.4670 1.6760 -1.1060 C.ar 1 UNK -0.0079 9 C4 -0.0260 2.0470 0.1600 C.ar 1 UNK -0.0534 10 C5 1.3130 1.8840 0.4990 C.ar 1 UNK -0.0354 11 C6 2.1630 1.3510 -0.4550 C.ar 1 UNK 0.0710 12 C7 3.5650 1.1510 -0.1740 C.ar 1 UNK 0.0003 13 C8 4.0410 -0.0420 0.3700 C.ar 1 UNK -0.0526 14 C9 5.4030 -0.1970 0.6280 C.ar 1 UNK -0.0611 15 C10 6.2890 0.8420 0.3420 C.ar 1 UNK -0.0617 16 C11 5.8140 2.0350 -0.2010 C.ar 1 UNK -0.0611 17 C12 4.4520 2.1900 -0.4590 C.ar 1 UNK -0.0526 18 C13 -4.6680 1.7710 -0.1760 C.3 1 UNK -0.0048 19 C14 -3.1450 -2.8260 -1.1350 C.3 1 UNK -0.0028 20 C15 -1.9090 1.8400 -1.5040 C.3 1 UNK 0.0699 21 H 0.1382 0.8748 -2.9275 H 1 UNK 0.0833 22 H1 -0.6896 2.4415 0.8449 H 1 UNK 0.0622 23 H2 1.6620 2.1520 1.4325 H 1 UNK 0.0639 24 H3 3.3852 -0.8102 0.5817 H 1 UNK 0.0624 25 H4 5.7551 -1.0798 1.0302 H 1 UNK 0.0618 26 H5 7.2968 0.7274 0.5325 H 1 UNK 0.0618 27 H6 6.4700 2.8033 -0.4120 H 1 UNK 0.0618 28 H7 4.1002 3.0731 -0.8607 H 1 UNK 0.0624 29 H8 -4.1101 2.6555 -0.4024 H 1 UNK 0.0308 30 H9 -4.8455 1.7213 0.8780 H 1 UNK 0.0308 31 H10 -5.6037 1.7970 -0.6944 H 1 UNK 0.0308 32 H11 -2.2246 -3.1219 -1.5934 H 1 UNK 0.0309 33 H12 -3.9660 -3.1724 -1.7273 H 1 UNK 0.0309 34 H13 -3.2081 -3.2507 -0.1549 H 1 UNK 0.0309 35 H14 -2.3221 2.6762 -0.9795 H 1 UNK 0.0559 36 H15 -1.9510 1.9972 -2.5616 H 1 UNK 0.0559 @BOND 1 7 6 ar 2 7 8 ar 3 6 11 ar 4 20 1 1 5 20 8 1 6 2 1 ar 7 2 3 ar 8 1 5 ar 9 19 3 1 10 8 9 ar 11 3 4 ar 12 5 4 ar 13 5 18 1 14 17 16 ar 15 17 12 ar 16 11 12 1 17 11 10 ar 18 16 15 ar 19 12 13 ar 20 9 10 ar 21 15 14 ar 22 13 14 ar 23 7 21 1 24 9 22 1 25 10 23 1 26 13 24 1 27 14 25 1 28 15 26 1 29 16 27 1 30 17 28 1 31 18 29 1 32 18 30 1 33 18 31 1 34 19 32 1 35 19 33 1 36 19 34 1 37 20 35 1 38 20 36 1 @MOLECULE FDBF02972 23 23 0 0 0 SMALL GASTEIGER @ATOM 1 N -2.6780 0.6620 -1.1890 N.ar 1 UNK -0.2520 2 N1 -2.2010 -0.5580 -1.4780 N.ar 1 UNK -0.1550 3 C -3.1960 -1.3300 -1.0360 C.ar 1 UNK 0.1510 4 N2 -4.2610 -0.6730 -0.4900 N.ar 1 UNK -0.2160 5 C1 -3.9030 0.5850 -0.6020 C.ar 1 UNK 0.1274 6 C2 -4.6680 1.7710 -0.1760 C.3 1 UNK 0.0042 7 C3 -4.3680 2.1970 1.2750 C.3 1 UNK -0.0584 8 C4 -3.1450 -2.8260 -1.1350 C.3 1 UNK 0.0062 9 C5 -1.9090 1.8400 -1.5040 C.3 1 UNK 0.0322 10 C6 -2.5110 -3.4690 0.1030 C.3 1 UNK -0.0583 11 H -5.7117 1.5497 -0.2568 H 1 UNK 0.0341 12 H1 -4.3791 2.5815 -0.8120 H 1 UNK 0.0341 13 H2 -4.6451 1.4082 1.9428 H 1 UNK 0.0234 14 H3 -4.9281 3.0776 1.5112 H 1 UNK 0.0234 15 H4 -3.3227 2.4009 1.3780 H 1 UNK 0.0234 16 H5 -2.5687 -3.0945 -1.9956 H 1 UNK 0.0342 17 H6 -4.1506 -3.1837 -1.2112 H 1 UNK 0.0342 18 H7 -0.9863 1.5515 -1.9626 H 1 UNK 0.0473 19 H8 -1.7059 2.3842 -0.6054 H 1 UNK 0.0473 20 H9 -2.4641 2.4586 -2.1779 H 1 UNK 0.0473 21 H10 -1.5018 -3.1283 0.2046 H 1 UNK 0.0234 22 H11 -2.5190 -4.5336 -0.0044 H 1 UNK 0.0234 23 H12 -3.0695 -3.1941 0.9733 H 1 UNK 0.0234 @BOND 1 9 1 1 2 2 1 ar 3 2 3 ar 4 1 5 ar 5 8 3 1 6 8 10 1 7 3 4 ar 8 5 4 ar 9 5 6 1 10 6 7 1 11 6 11 1 12 6 12 1 13 7 13 1 14 7 14 1 15 7 15 1 16 8 16 1 17 8 17 1 18 9 18 1 19 9 19 1 20 9 20 1 21 10 21 1 22 10 22 1 23 10 23 1 @MOLECULE FDBF02973 29 30 0 0 0 SMALL GASTEIGER @ATOM 1 N -2.6780 0.6620 -1.1890 N.ar 1 UNK -0.2446 2 N1 -2.2010 -0.5580 -1.4780 N.ar 1 UNK -0.1547 3 C -3.1960 -1.3300 -1.0360 C.ar 1 UNK 0.1482 4 N2 -4.2610 -0.6730 -0.4900 N.ar 1 UNK -0.2163 5 C1 -3.9030 0.5850 -0.6020 C.ar 1 UNK 0.1281 6 N3 1.7720 0.9780 -1.6950 N.ar 1 UNK -0.2629 7 C2 0.4640 1.1510 -1.9880 C.ar 1 UNK 0.0325 8 C3 -0.4670 1.6760 -1.1060 C.ar 1 UNK -0.0080 9 C4 -0.0260 2.0470 0.1600 C.ar 1 UNK -0.0539 10 C5 1.3130 1.8840 0.4990 C.ar 1 UNK -0.0433 11 C6 2.1630 1.3510 -0.4550 C.ar 1 UNK 0.0276 12 C7 -4.6680 1.7710 -0.1760 C.3 1 UNK 0.0042 13 C8 -4.3680 2.1970 1.2750 C.3 1 UNK -0.0584 14 C9 -3.1450 -2.8260 -1.1350 C.3 1 UNK -0.0028 15 C10 -1.9090 1.8400 -1.5040 C.3 1 UNK 0.0699 16 H 0.1382 0.8748 -2.9275 H 1 UNK 0.0833 17 H1 -0.6896 2.4415 0.8449 H 1 UNK 0.0622 18 H2 1.6620 2.1520 1.4325 H 1 UNK 0.0633 19 H3 3.1569 1.2308 -0.2044 H 1 UNK 0.0829 20 H4 -5.7117 1.5497 -0.2568 H 1 UNK 0.0341 21 H5 -4.3791 2.5815 -0.8120 H 1 UNK 0.0341 22 H6 -4.6451 1.4082 1.9428 H 1 UNK 0.0234 23 H7 -4.9281 3.0776 1.5112 H 1 UNK 0.0234 24 H8 -3.3227 2.4009 1.3780 H 1 UNK 0.0234 25 H9 -2.2246 -3.1219 -1.5934 H 1 UNK 0.0309 26 H10 -3.9660 -3.1724 -1.7273 H 1 UNK 0.0309 27 H11 -3.2081 -3.2507 -0.1549 H 1 UNK 0.0309 28 H12 -2.3221 2.6762 -0.9795 H 1 UNK 0.0559 29 H13 -1.9510 1.9972 -2.5616 H 1 UNK 0.0559 @BOND 1 7 6 ar 2 7 8 ar 3 6 11 ar 4 15 1 1 5 15 8 1 6 2 1 ar 7 2 3 ar 8 1 5 ar 9 14 3 1 10 8 9 ar 11 3 4 ar 12 5 4 ar 13 5 12 1 14 11 10 ar 15 12 13 1 16 9 10 ar 17 7 16 1 18 9 17 1 19 10 18 1 20 11 19 1 21 12 20 1 22 12 21 1 23 13 22 1 24 13 23 1 25 13 24 1 26 14 25 1 27 14 26 1 28 14 27 1 29 15 28 1 30 15 29 1 @MOLECULE FDBF02974 30 31 0 0 0 SMALL GASTEIGER @ATOM 1 C 8.0600 1.0770 1.8100 C.3 1 UNK 0.0869 2 O 7.8750 1.6470 3.1080 O.3 1 UNK -0.3895 3 C1 6.7070 0.6120 1.2360 C.3 1 UNK 0.0030 4 C2 6.0960 -0.4860 2.1360 C.3 1 UNK -0.0038 5 C3 5.8220 -1.7430 1.2840 C.3 1 UNK -0.0200 6 C4 4.8780 -1.3360 0.1320 C.3 1 UNK -0.0088 7 C5 5.5400 -0.2170 -0.7040 C.3 1 UNK -0.0313 8 N 6.8640 0.1240 -0.1490 N.4 1 UNK 0.2394 9 C6 7.7390 -1.0640 -0.2060 C.3 1 UNK -0.0249 10 C7 7.1710 -2.1930 0.6840 C.3 1 UNK 0.0203 11 C8 7.0030 -3.4470 -0.1230 C.2 1 UNK -0.0828 12 C9 7.6230 -4.5760 0.2280 C.2 1 UNK -0.1022 13 H 8.4868 1.8111 1.1590 H 1 UNK 0.0614 14 H1 8.7146 0.2342 1.8884 H 1 UNK 0.0614 15 H2 7.2821 2.4120 3.0437 H 1 UNK 0.2097 16 H3 6.0405 1.4489 1.2169 H 1 UNK 0.0874 17 H4 5.1788 -0.1331 2.5591 H 1 UNK 0.0323 18 H5 6.7782 -0.7267 2.9244 H 1 UNK 0.0323 19 H6 5.3832 -2.5272 1.8649 H 1 UNK 0.0312 20 H7 4.6904 -2.1845 -0.4924 H 1 UNK 0.0320 21 H8 3.9535 -0.9802 0.5365 H 1 UNK 0.0320 22 H9 5.6565 -0.5528 -1.7133 H 1 UNK 0.0814 23 H10 4.9171 0.6525 -0.6757 H 1 UNK 0.0814 24 H11 7.2964 0.8660 -0.6993 H 1 UNK 0.2037 25 H12 8.7162 -0.7994 0.1405 H 1 UNK 0.0820 26 H13 7.7895 -1.4104 -1.2171 H 1 UNK 0.0820 27 H14 7.8527 -2.3983 1.4828 H 1 UNK 0.0398 28 H15 6.4001 -3.4365 -0.9605 H 1 UNK 0.0571 29 H16 8.2275 -4.5942 1.0642 H 1 UNK 0.0532 30 H17 7.4978 -5.4305 -0.3369 H 1 UNK 0.0532 @BOND 1 7 8 1 2 7 6 1 3 9 8 1 4 9 10 1 5 8 3 1 6 11 12 2 7 11 10 1 8 6 5 1 9 10 5 1 10 3 1 1 11 3 4 1 12 5 4 1 13 1 2 1 14 1 13 1 15 1 14 1 16 2 15 1 17 3 16 1 18 4 17 1 19 4 18 1 20 5 19 1 21 6 20 1 22 6 21 1 23 7 22 1 24 7 23 1 25 8 24 1 26 9 25 1 27 9 26 1 28 10 27 1 29 11 28 1 30 12 29 1 31 12 30 1 @MOLECULE FDBF02975 16 17 0 0 0 SMALL GASTEIGER @ATOM 1 C 6.3710 -2.0660 0.0490 C.3 1 UNK 0.0028 2 C1 7.7740 -2.0990 0.5800 C.3 1 UNK -0.0441 3 C2 7.5320 -2.1110 -0.9010 C.3 1 UNK -0.0441 4 N 4.0720 0.8800 -0.1790 N.ar 1 UNK -0.3506 5 C3 4.5280 -0.3420 -0.6050 C.ar 1 UNK 0.0245 6 C4 5.5770 -0.7780 0.1700 C.ar 1 UNK 0.0619 7 N1 5.7630 0.2100 1.0950 N.ar 1 UNK -0.2406 8 C5 4.8370 1.1850 0.8450 C.ar 1 UNK 0.0936 9 H 5.4914 -2.6570 0.1969 H 1 UNK 0.0364 10 H1 8.1898 -1.2308 1.0471 H 1 UNK 0.0272 11 H2 8.3095 -2.7236 1.2642 H 1 UNK 0.0272 12 H3 7.7751 -1.2513 -1.4898 H 1 UNK 0.0272 13 H4 7.8233 -2.7476 -1.7102 H 1 UNK 0.0272 14 H5 3.3344 1.4112 -0.5571 H 1 UNK 0.1662 15 H6 4.1351 -0.8655 -1.4028 H 1 UNK 0.0825 16 H7 4.7497 2.0546 1.3939 H 1 UNK 0.1027 @BOND 1 3 1 1 2 3 2 1 3 5 4 ar 4 5 6 ar 5 4 8 ar 6 1 6 1 7 1 2 1 8 6 7 ar 9 8 7 ar 10 1 9 1 11 2 10 1 12 2 11 1 13 3 12 1 14 3 13 1 15 4 14 1 16 5 15 1 17 8 16 1 @MOLECULE FDBF02976 25 27 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.9700 1.6550 -0.7590 C.3 1 UNK 0.0492 2 N 4.0720 0.8800 -0.1790 N.ar 1 UNK -0.3325 3 C1 4.5280 -0.3420 -0.6050 C.ar 1 UNK 0.0244 4 C2 5.5770 -0.7780 0.1700 C.ar 1 UNK 0.0454 5 N1 5.7630 0.2100 1.0950 N.ar 1 UNK -0.2441 6 C3 4.8370 1.1850 0.8450 C.ar 1 UNK 0.0962 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 0.0633 9 C5 -0.3500 -0.0170 -0.0550 C.ar 1 UNK 0.0344 10 C6 0.8800 0.2870 -0.6640 C.ar 1 UNK -0.0450 11 C7 1.6610 1.3180 -0.1250 C.ar 1 UNK -0.0269 12 C8 1.2340 2.0350 0.9960 C.ar 1 UNK -0.0534 13 C9 0.0150 1.7490 1.6180 C.ar 1 UNK -0.0184 14 C10 -0.7400 0.7200 1.0590 C.ar 1 UNK 0.1359 15 O -1.9500 0.2860 1.5110 O.2 1 UNK -0.4618 16 C11 -2.3380 -0.7250 0.6900 C.ar 1 UNK 0.1071 17 H 2.9120 1.4441 -1.8064 H 1 UNK 0.0541 18 H1 3.1660 2.6925 -0.5858 H 1 UNK 0.0541 19 H2 4.1351 -0.8655 -1.4028 H 1 UNK 0.0825 20 H3 6.1072 -1.6582 0.0739 H 1 UNK 0.0845 21 H4 4.7497 2.0546 1.3939 H 1 UNK 0.1029 22 H5 1.2014 -0.2388 -1.4918 H 1 UNK 0.0628 23 H6 1.8295 2.7895 1.3716 H 1 UNK 0.0622 24 H7 -0.3083 2.2720 2.4468 H 1 UNK 0.0654 25 H8 -3.2204 -1.2516 0.7853 H 1 UNK 0.1041 @BOND 1 7 8 1 2 1 2 1 3 1 11 1 4 10 11 ar 5 10 9 ar 6 3 2 ar 7 3 4 ar 8 8 9 ar 9 8 16 ar 10 2 6 ar 11 11 12 ar 12 9 14 ar 13 4 5 ar 14 16 15 ar 15 6 5 ar 16 12 13 ar 17 14 15 ar 18 14 13 ar 19 1 17 1 20 1 18 1 21 3 19 1 22 4 20 1 23 6 21 1 24 10 22 1 25 12 23 1 26 13 24 1 27 16 25 1 @MOLECULE FDBF02977 22 23 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.6930 2.4350 1.6180 C.3 1 UNK 0.0026 2 C1 6.0370 3.1140 1.9020 C.3 1 UNK -0.0584 3 C2 6.3710 -2.0660 0.0490 C.3 1 UNK 0.0028 4 C3 7.7740 -2.0990 0.5800 C.3 1 UNK -0.0441 5 C4 7.5320 -2.1110 -0.9010 C.3 1 UNK -0.0441 6 N 4.0720 0.8800 -0.1790 N.ar 1 UNK -0.3480 7 C5 4.5280 -0.3420 -0.6050 C.ar 1 UNK 0.0248 8 C6 5.5770 -0.7780 0.1700 C.ar 1 UNK 0.0622 9 N1 5.7630 0.2100 1.0950 N.ar 1 UNK -0.2372 10 C7 4.8370 1.1850 0.8450 C.ar 1 UNK 0.1071 11 H 4.2205 2.2079 2.5508 H 1 UNK 0.0340 12 H1 4.1072 3.1115 1.0315 H 1 UNK 0.0340 13 H2 6.6492 2.4616 2.4889 H 1 UNK 0.0234 14 H3 5.8702 4.0248 2.4382 H 1 UNK 0.0234 15 H4 6.5301 3.3297 0.9772 H 1 UNK 0.0234 16 H5 5.4914 -2.6570 0.1969 H 1 UNK 0.0364 17 H6 8.1898 -1.2308 1.0471 H 1 UNK 0.0272 18 H7 8.3095 -2.7236 1.2642 H 1 UNK 0.0272 19 H8 7.7751 -1.2513 -1.4898 H 1 UNK 0.0272 20 H9 7.8233 -2.7476 -1.7102 H 1 UNK 0.0272 21 H10 3.3344 1.4112 -0.5571 H 1 UNK 0.1665 22 H11 4.1351 -0.8655 -1.4028 H 1 UNK 0.0825 @BOND 1 5 3 1 2 5 4 1 3 7 6 ar 4 7 8 ar 5 6 10 ar 6 3 8 1 7 3 4 1 8 8 9 ar 9 10 9 ar 10 10 1 1 11 1 2 1 12 1 11 1 13 1 12 1 14 2 13 1 15 2 14 1 16 2 15 1 17 3 16 1 18 4 17 1 19 4 18 1 20 5 19 1 21 5 20 1 22 6 21 1 23 7 22 1 @MOLECULE FDBF02978 20 20 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 0.5384 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 0.1411 6 O -6.6510 0.7700 -0.8280 O.2 1 UNK -0.1466 7 O1 -5.3000 1.0100 -2.9410 O.2 1 UNK -0.1466 8 N -4.5250 -0.7120 -1.1910 N.pl3 1 UNK -0.2129 9 C1 -3.6080 -1.3140 1.0160 C.ar 1 UNK -0.0393 10 C2 -4.6640 -1.3060 0.1040 C.ar 1 UNK 0.0480 11 C3 -5.8850 -1.8860 0.4470 C.ar 1 UNK -0.0393 12 C4 -6.0510 -2.4730 1.7010 C.ar 1 UNK -0.0600 13 C5 -4.9960 -2.4800 2.6130 C.ar 1 UNK -0.0616 14 C6 -3.7740 -1.9010 2.2700 C.ar 1 UNK -0.0600 15 H -3.9564 -1.1282 -1.8785 H 1 UNK 0.1736 16 H1 -2.7041 -0.8855 0.7625 H 1 UNK 0.0636 17 H2 -6.6660 -1.8808 -0.2275 H 1 UNK 0.0636 18 H3 -6.9547 -2.9023 1.9542 H 1 UNK 0.0618 19 H4 -5.1192 -2.9134 3.5414 H 1 UNK 0.0618 20 H5 -2.9928 -1.9071 2.9443 H 1 UNK 0.0618 @BOND 1 7 5 2 2 5 8 1 3 5 6 2 4 5 2 1 5 1 2 1 6 8 10 1 7 3 2 1 8 2 4 1 9 10 11 ar 10 10 9 ar 11 11 12 ar 12 9 14 ar 13 12 13 ar 14 14 13 ar 15 8 15 1 16 9 16 1 17 11 17 1 18 12 18 1 19 13 19 1 20 14 20 1 @MOLECULE FDBF02979 19 20 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.9700 1.6550 -0.7590 C.3 1 UNK 0.0127 2 C1 6.3710 -2.0660 0.0490 C.3 1 UNK 0.0028 3 C2 7.7740 -2.0990 0.5800 C.3 1 UNK -0.0441 4 C3 7.5320 -2.1110 -0.9010 C.3 1 UNK -0.0441 5 N 4.0720 0.8800 -0.1790 N.ar 1 UNK -0.3396 6 C4 4.5280 -0.3420 -0.6050 C.ar 1 UNK 0.0272 7 C5 5.5770 -0.7780 0.1700 C.ar 1 UNK 0.0621 8 N1 5.7630 0.2100 1.0950 N.ar 1 UNK -0.2404 9 C6 4.8370 1.1850 0.8450 C.ar 1 UNK 0.0960 10 H 2.5548 1.1198 -1.5873 H 1 UNK 0.0456 11 H1 3.3379 2.6020 -1.0947 H 1 UNK 0.0456 12 H2 2.2134 1.8086 -0.0182 H 1 UNK 0.0456 13 H3 5.4914 -2.6570 0.1969 H 1 UNK 0.0364 14 H4 8.1898 -1.2308 1.0471 H 1 UNK 0.0272 15 H5 8.3095 -2.7236 1.2642 H 1 UNK 0.0272 16 H6 7.7751 -1.2513 -1.4898 H 1 UNK 0.0272 17 H7 7.8233 -2.7476 -1.7102 H 1 UNK 0.0272 18 H8 4.1351 -0.8655 -1.4028 H 1 UNK 0.0827 19 H9 4.7497 2.0546 1.3939 H 1 UNK 0.1029 @BOND 1 4 2 1 2 4 3 1 3 1 5 1 4 6 5 ar 5 6 7 ar 6 5 9 ar 7 2 7 1 8 2 3 1 9 7 8 ar 10 9 8 ar 11 1 10 1 12 1 11 1 13 1 12 1 14 2 13 1 15 3 14 1 16 3 15 1 17 4 16 1 18 4 17 1 19 6 18 1 20 9 19 1 @MOLECULE FDBF02980 25 26 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.6930 2.4350 1.6180 C.3 1 UNK 0.0028 2 C1 6.0370 3.1140 1.9020 C.3 1 UNK -0.0584 3 C2 2.9700 1.6550 -0.7590 C.3 1 UNK 0.0130 4 C3 6.3710 -2.0660 0.0490 C.3 1 UNK 0.0029 5 C4 7.7740 -2.0990 0.5800 C.3 1 UNK -0.0441 6 C5 7.5320 -2.1110 -0.9010 C.3 1 UNK -0.0441 7 N 4.0720 0.8800 -0.1790 N.ar 1 UNK -0.3371 8 C6 4.5280 -0.3420 -0.6050 C.ar 1 UNK 0.0274 9 C7 5.5770 -0.7780 0.1700 C.ar 1 UNK 0.0624 10 N1 5.7630 0.2100 1.0950 N.ar 1 UNK -0.2370 11 C8 4.8370 1.1850 0.8450 C.ar 1 UNK 0.1094 12 H 4.2205 2.2079 2.5508 H 1 UNK 0.0340 13 H1 4.1072 3.1115 1.0315 H 1 UNK 0.0340 14 H2 6.6492 2.4616 2.4889 H 1 UNK 0.0234 15 H3 5.8702 4.0248 2.4382 H 1 UNK 0.0234 16 H4 6.5301 3.3297 0.9772 H 1 UNK 0.0234 17 H5 2.5548 1.1198 -1.5873 H 1 UNK 0.0456 18 H6 3.3379 2.6020 -1.0947 H 1 UNK 0.0456 19 H7 2.2134 1.8086 -0.0182 H 1 UNK 0.0456 20 H8 5.4914 -2.6570 0.1969 H 1 UNK 0.0364 21 H9 8.1898 -1.2308 1.0471 H 1 UNK 0.0272 22 H10 8.3095 -2.7236 1.2642 H 1 UNK 0.0272 23 H11 7.7751 -1.2513 -1.4898 H 1 UNK 0.0272 24 H12 7.8233 -2.7476 -1.7102 H 1 UNK 0.0272 25 H13 4.1351 -0.8655 -1.4028 H 1 UNK 0.0828 @BOND 1 6 4 1 2 6 5 1 3 3 7 1 4 8 7 ar 5 8 9 ar 6 7 11 ar 7 4 9 1 8 4 5 1 9 9 10 ar 10 11 10 ar 11 11 1 1 12 1 2 1 13 1 12 1 14 1 13 1 15 2 14 1 16 2 15 1 17 2 16 1 18 3 17 1 19 3 18 1 20 3 19 1 21 4 20 1 22 5 21 1 23 5 22 1 24 6 23 1 25 6 24 1 26 8 25 1 @MOLECULE FDBF02981 27 28 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.1210 -1.5280 -3.1700 O.2 1 UNK -0.2752 2 C 2.7280 -0.9590 -2.2600 C.2 1 UNK 0.2209 3 N 2.5740 -1.2480 -0.9020 N.am 1 UNK -0.2589 4 C1 3.2190 -0.4890 0.1250 C.ar 1 UNK 0.1342 5 N1 3.1630 -0.9200 1.4090 N.ar 1 UNK -0.2170 6 C2 3.7770 -0.1480 2.3270 C.ar 1 UNK 0.1283 7 N2 4.4250 1.0070 2.1060 N.ar 1 UNK -0.2371 8 C3 4.4400 1.4070 0.8200 C.ar 1 UNK 0.0467 9 C4 3.8610 0.6940 -0.2180 C.ar 1 UNK 0.0144 10 C5 3.8330 1.2120 -1.6170 C.3 1 UNK -0.0144 11 C6 3.8070 0.0520 -2.5930 C.3 1 UNK 0.0286 12 C7 5.1230 2.7130 0.5730 C.3 1 UNK -0.0219 13 C8 3.7280 -0.6260 3.7380 C.3 1 UNK -0.0045 14 C9 1.7210 -2.3540 -0.4780 C.3 1 UNK 0.0096 15 H 2.9587 1.8130 -1.7560 H 1 UNK 0.0319 16 H1 4.7077 1.8026 -1.7929 H 1 UNK 0.0319 17 H2 3.6282 0.4342 -3.5763 H 1 UNK 0.0362 18 H3 4.7516 -0.4469 -2.5321 H 1 UNK 0.0362 19 H4 5.0835 2.9443 -0.4709 H 1 UNK 0.0293 20 H5 6.1443 2.6460 0.8851 H 1 UNK 0.0293 21 H6 4.6303 3.4838 1.1280 H 1 UNK 0.0293 22 H7 3.1884 -1.5489 3.7834 H 1 UNK 0.0308 23 H8 3.2362 0.1049 4.3453 H 1 UNK 0.0308 24 H9 4.7242 -0.7772 4.0982 H 1 UNK 0.0308 25 H10 1.3041 -2.8333 -1.3390 H 1 UNK 0.0433 26 H11 0.9312 -1.9791 0.1389 H 1 UNK 0.0433 27 H12 2.3024 -3.0604 0.0769 H 1 UNK 0.0433 @BOND 1 1 2 2 2 11 2 1 3 11 10 1 4 2 3 am 5 10 9 1 6 3 14 1 7 3 4 1 8 9 4 ar 9 9 8 ar 10 4 5 ar 11 12 8 1 12 8 7 ar 13 5 6 ar 14 7 6 ar 15 6 13 1 16 10 15 1 17 10 16 1 18 11 17 1 19 11 18 1 20 12 19 1 21 12 20 1 22 12 21 1 23 13 22 1 24 13 23 1 25 13 24 1 26 14 25 1 27 14 26 1 28 14 27 1 @MOLECULE FDBF02982 24 25 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.1210 -1.5280 -3.1700 O.2 1 UNK -0.2754 2 C 2.7280 -0.9590 -2.2600 C.2 1 UNK 0.2186 3 N 2.5740 -1.2480 -0.9020 N.am 1 UNK -0.2701 4 C1 3.2190 -0.4890 0.1250 C.ar 1 UNK 0.1318 5 N1 3.1630 -0.9200 1.4090 N.ar 1 UNK -0.2172 6 C2 3.7770 -0.1480 2.3270 C.ar 1 UNK 0.1283 7 N2 4.4250 1.0070 2.1060 N.ar 1 UNK -0.2371 8 C3 4.4400 1.4070 0.8200 C.ar 1 UNK 0.0467 9 C4 3.8610 0.6940 -0.2180 C.ar 1 UNK 0.0142 10 C5 3.8330 1.2120 -1.6170 C.3 1 UNK -0.0145 11 C6 3.8070 0.0520 -2.5930 C.3 1 UNK 0.0284 12 C7 5.1230 2.7130 0.5730 C.3 1 UNK -0.0219 13 C8 3.7280 -0.6260 3.7380 C.3 1 UNK -0.0045 14 H 1.9991 -2.0036 -0.6414 H 1 UNK 0.1562 15 H1 4.7056 1.8056 -1.7937 H 1 UNK 0.0319 16 H2 2.9565 1.8100 -1.7551 H 1 UNK 0.0319 17 H3 3.6282 0.4342 -3.5763 H 1 UNK 0.0362 18 H4 4.7516 -0.4469 -2.5321 H 1 UNK 0.0362 19 H5 5.5000 3.0987 1.4971 H 1 UNK 0.0293 20 H6 4.4244 3.4074 0.1551 H 1 UNK 0.0293 21 H7 5.9337 2.5680 -0.1101 H 1 UNK 0.0293 22 H8 3.1884 -1.5489 3.7834 H 1 UNK 0.0308 23 H9 3.2362 0.1049 4.3453 H 1 UNK 0.0308 24 H10 4.7242 -0.7772 4.0982 H 1 UNK 0.0308 @BOND 1 1 2 2 2 2 3 am 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 6 13 1 10 7 8 ar 11 8 9 ar 12 8 12 1 13 9 10 1 14 10 11 1 15 3 14 1 16 10 15 1 17 10 16 1 18 11 17 1 19 11 18 1 20 12 19 1 21 12 20 1 22 12 21 1 23 13 22 1 24 13 23 1 25 13 24 1 @MOLECULE FDBF02983 19 19 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.9120 0.3390 -0.2260 C.2 1 UNK -0.0879 2 C1 -1.1260 -1.0690 -0.7240 C.3 1 UNK -0.0348 3 C2 -2.1370 -1.8780 0.0880 C.3 1 UNK -0.0496 4 C3 -3.5940 -1.5120 -0.1820 C.3 1 UNK -0.0525 5 C4 -4.0020 -0.1210 0.2960 C.3 1 UNK -0.0496 6 C5 -3.3390 1.0200 -0.4710 C.3 1 UNK -0.0348 7 C6 -1.8990 1.2450 -0.1240 C.2 1 UNK -0.0879 8 H 0.0415 0.6207 0.0505 H 1 UNK 0.0569 9 H1 -0.1868 -1.5808 -0.6949 H 1 UNK 0.0307 10 H2 -1.5247 -0.9861 -1.7135 H 1 UNK 0.0307 11 H3 -1.9379 -1.7176 1.1270 H 1 UNK 0.0268 12 H4 -2.0180 -2.9004 -0.2044 H 1 UNK 0.0268 13 H5 -4.2149 -2.2296 0.3124 H 1 UNK 0.0265 14 H6 -3.7135 -1.5130 -1.2453 H 1 UNK 0.0265 15 H7 -3.7381 -0.0297 1.3289 H 1 UNK 0.0268 16 H8 -5.0554 -0.0339 0.1297 H 1 UNK 0.0268 17 H9 -3.8780 1.9206 -0.2629 H 1 UNK 0.0307 18 H10 -3.3647 0.7478 -1.5055 H 1 UNK 0.0307 19 H11 -1.6417 2.1814 0.2253 H 1 UNK 0.0569 @BOND 1 1 2 1 2 1 7 2 3 2 3 1 4 3 4 1 5 4 5 1 6 5 6 1 7 6 7 1 8 1 8 1 9 2 9 1 10 2 10 1 11 3 11 1 12 3 12 1 13 4 13 1 14 4 14 1 15 5 15 1 16 5 16 1 17 6 17 1 18 6 18 1 19 7 19 1 @MOLECULE FDBF02984 16 16 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.2600 0.0630 0.2140 C.2 1 UNK -0.0879 2 C1 -1.2820 -0.1040 -1.2850 C.3 1 UNK -0.0348 3 C2 -2.6830 0.0000 -1.8930 C.3 1 UNK -0.0493 4 C3 -3.7050 -0.7660 -1.0610 C.3 1 UNK -0.0493 5 C4 -3.7450 -0.2430 0.3750 C.3 1 UNK -0.0348 6 C5 -2.3840 0.0140 0.9510 C.2 1 UNK -0.0879 7 H -0.3565 0.2193 0.6877 H 1 UNK 0.0569 8 H1 -0.8802 -1.0664 -1.5240 H 1 UNK 0.0307 9 H2 -0.7008 0.6938 -1.6980 H 1 UNK 0.0307 10 H3 -2.6646 -0.4058 -2.8829 H 1 UNK 0.0268 11 H4 -2.9675 1.0313 -1.9124 H 1 UNK 0.0268 12 H5 -3.4399 -1.8026 -1.0486 H 1 UNK 0.0268 13 H6 -4.6715 -0.6315 -1.4999 H 1 UNK 0.0268 14 H7 -4.2414 -0.9673 0.9865 H 1 UNK 0.0307 15 H8 -4.2634 0.6928 0.3571 H 1 UNK 0.0307 16 H9 -2.3058 0.1614 1.9694 H 1 UNK 0.0569 @BOND 1 1 2 1 2 1 6 2 3 2 3 1 4 3 4 1 5 4 5 1 6 5 6 1 7 1 7 1 8 2 8 1 9 2 9 1 10 3 10 1 11 3 11 1 12 4 12 1 13 4 13 1 14 5 14 1 15 5 15 1 16 6 16 1 @MOLECULE FDBF02985 26 27 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.1430 -0.6150 0.1630 O.3 1 UNK -0.5065 2 C 2.1930 1.0030 -0.2200 C.3 1 UNK -0.0124 3 C1 3.0370 1.6580 0.8880 C.3 1 UNK -0.0461 4 C2 3.6200 2.9050 0.2430 C.3 1 UNK -0.0525 5 C3 3.9180 2.4500 -1.1750 C.3 1 UNK -0.0525 6 C4 2.7060 1.6030 -1.5450 C.3 1 UNK -0.0461 7 C5 2.2300 -0.5080 -0.1590 C.ar 1 UNK -0.0029 8 C6 1.0650 -1.2450 0.0280 C.ar 1 UNK 0.1203 9 C7 1.1100 -2.6350 0.0820 C.ar 1 UNK -0.0199 10 C8 2.3320 -3.2940 -0.0530 C.ar 1 UNK -0.0583 11 C9 3.5030 -2.5590 -0.2410 C.ar 1 UNK -0.0613 12 C10 3.4520 -1.1670 -0.2940 C.ar 1 UNK -0.0548 13 H -0.1901 0.3202 0.1289 H 1 UNK 0.2921 14 H1 1.1505 1.2152 -0.1061 H 1 UNK 0.0350 15 H2 3.8168 0.9988 1.2078 H 1 UNK 0.0271 16 H3 2.4567 1.8857 1.7577 H 1 UNK 0.0271 17 H4 2.9121 3.7074 0.2485 H 1 UNK 0.0265 18 H5 4.4814 3.2805 0.7547 H 1 UNK 0.0265 19 H6 4.0126 3.2886 -1.8328 H 1 UNK 0.0265 20 H7 4.8394 1.9116 -1.2527 H 1 UNK 0.0265 21 H8 2.9883 0.8242 -2.2222 H 1 UNK 0.0271 22 H9 1.9520 2.1856 -2.0318 H 1 UNK 0.0271 23 H10 0.2424 -3.1762 0.2214 H 1 UNK 0.0654 24 H11 2.3699 -4.3246 -0.0138 H 1 UNK 0.0619 25 H12 4.4073 -3.0462 -0.3409 H 1 UNK 0.0618 26 H13 4.3184 -0.6239 -0.4331 H 1 UNK 0.0622 @BOND 1 6 5 1 2 6 2 1 3 5 4 1 4 12 11 ar 5 12 7 ar 6 11 10 ar 7 2 7 1 8 2 3 1 9 7 8 ar 10 10 9 ar 11 8 9 ar 12 8 1 1 13 4 3 1 14 1 13 1 15 2 14 1 16 3 15 1 17 3 16 1 18 4 17 1 19 4 18 1 20 5 19 1 21 5 20 1 22 6 21 1 23 6 22 1 24 9 23 1 25 10 24 1 26 11 25 1 27 12 26 1 @MOLECULE FDBF02986 23 23 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.6740 0.4060 1.7060 C.3 1 UNK 0.0864 2 O -0.7840 1.5120 1.8850 O.3 1 UNK -0.3887 3 C1 -2.6760 0.7720 0.6090 C.3 1 UNK -0.0357 4 C2 -0.8490 -0.8380 1.3800 C.3 1 UNK 0.1151 5 O1 -0.1430 -0.6150 0.1630 O.3 1 UNK -0.4894 6 C3 2.2300 -0.5080 -0.1590 C.ar 1 UNK -0.0199 7 C4 1.0650 -1.2450 0.0280 C.ar 1 UNK 0.1206 8 C5 1.1100 -2.6350 0.0820 C.ar 1 UNK -0.0199 9 C6 2.3320 -3.2940 -0.0530 C.ar 1 UNK -0.0583 10 C7 3.5030 -2.5590 -0.2410 C.ar 1 UNK -0.0615 11 C8 3.4520 -1.1670 -0.2940 C.ar 1 UNK -0.0583 12 H -2.2323 0.1881 2.5924 H 1 UNK 0.0624 13 H1 -0.2999 1.6742 1.0602 H 1 UNK 0.2099 14 H2 -2.1491 0.9966 -0.2948 H 1 UNK 0.0256 15 H3 -3.2420 1.6273 0.9139 H 1 UNK 0.0256 16 H4 -3.3375 -0.0520 0.4408 H 1 UNK 0.0256 17 H5 -0.1526 -1.0250 2.1706 H 1 UNK 0.0722 18 H6 -1.4944 -1.6851 1.2758 H 1 UNK 0.0722 19 H7 2.1903 0.5225 -0.1977 H 1 UNK 0.0654 20 H8 0.2424 -3.1762 0.2214 H 1 UNK 0.0654 21 H9 2.3699 -4.3246 -0.0138 H 1 UNK 0.0619 22 H10 4.4073 -3.0462 -0.3409 H 1 UNK 0.0618 23 H11 4.3184 -0.6239 -0.4331 H 1 UNK 0.0619 @BOND 1 11 10 ar 2 11 6 ar 3 10 9 ar 4 6 7 ar 5 9 8 ar 6 7 8 ar 7 7 5 1 8 5 4 1 9 3 1 1 10 4 1 1 11 1 2 1 12 1 12 1 13 2 13 1 14 3 14 1 15 3 15 1 16 3 16 1 17 4 17 1 18 4 18 1 19 6 19 1 20 8 20 1 21 9 21 1 22 10 22 1 23 11 23 1 @MOLECULE FDBF02987 28 28 0 0 0 SMALL GASTEIGER @ATOM 1 O 7.3430 -3.4800 0.7720 O.3 1 UNK -0.3764 2 C 8.3850 -2.9080 -0.0300 C.3 1 UNK 0.0531 3 C1 9.7130 -2.8830 0.7590 C.3 1 UNK 0.0139 4 C2 10.1000 -4.3420 1.0820 C.3 1 UNK -0.0169 5 C3 8.9290 -4.9690 1.8710 C.3 1 UNK 0.0164 6 C4 7.6240 -4.8540 1.0560 C.3 1 UNK 0.0610 7 C5 6.4540 -5.4410 1.8670 C.3 1 UNK -0.0385 8 N 11.3360 -4.4010 1.8850 N.4 1 UNK 0.2332 9 C6 12.5120 -3.9770 1.1100 C.3 1 UNK -0.0431 10 C7 11.5990 -5.7690 2.3600 C.3 1 UNK -0.0431 11 H 8.5113 -3.4944 -0.9160 H 1 UNK 0.0562 12 H1 8.1148 -1.9060 -0.2905 H 1 UNK 0.0562 13 H2 9.5863 -2.3309 1.6668 H 1 UNK 0.0342 14 H3 10.4811 -2.4126 0.1814 H 1 UNK 0.0342 15 H4 10.2833 -4.8779 0.1742 H 1 UNK 0.0852 16 H5 9.1401 -6.0011 2.0586 H 1 UNK 0.0345 17 H6 8.8114 -4.4489 2.7987 H 1 UNK 0.0345 18 H7 7.7421 -5.3938 0.1397 H 1 UNK 0.0595 19 H8 6.3440 -4.8951 2.7807 H 1 UNK 0.0255 20 H9 6.6531 -6.4689 2.0875 H 1 UNK 0.0255 21 H10 5.5519 -5.3669 1.2964 H 1 UNK 0.0255 22 H11 11.1885 -3.7690 2.6719 H 1 UNK 0.2030 23 H12 12.6575 -4.6461 0.2878 H 1 UNK 0.0777 24 H13 13.3776 -3.9911 1.7388 H 1 UNK 0.0777 25 H14 12.3564 -2.9853 0.7396 H 1 UNK 0.0777 26 H15 11.7507 -6.4150 1.5206 H 1 UNK 0.0777 27 H16 10.7625 -6.1156 2.9302 H 1 UNK 0.0777 28 H17 12.4750 -5.7710 2.9745 H 1 UNK 0.0777 @BOND 1 2 3 1 2 2 1 1 3 3 4 1 4 1 6 1 5 6 7 1 6 6 5 1 7 4 5 1 8 4 8 1 9 9 8 1 10 8 10 1 11 2 11 1 12 2 12 1 13 3 13 1 14 3 14 1 15 4 15 1 16 5 16 1 17 5 17 1 18 6 18 1 19 7 19 1 20 7 20 1 21 7 21 1 22 8 22 1 23 9 23 1 24 9 24 1 25 9 25 1 26 10 26 1 27 10 27 1 28 10 28 1 @MOLECULE FDBF02988 25 25 0 0 0 SMALL GASTEIGER @ATOM 1 O 7.1160 4.0980 -0.7180 O.3 1 UNK -0.3732 2 C 7.3980 2.7070 -0.5110 C.3 1 UNK 0.0483 3 C1 8.4250 2.5300 0.6270 C.3 1 UNK -0.0260 4 C2 9.7190 3.2600 0.2320 C.3 1 UNK -0.0111 5 C3 9.3540 4.7450 0.0100 C.3 1 UNK 0.1288 6 C4 8.2980 4.8080 -1.1140 C.3 1 UNK 0.0927 7 C5 7.9180 6.2750 -1.3940 C.3 1 UNK -0.0352 8 O1 10.4910 5.5480 -0.3420 O.3 1 UNK -0.4589 9 C6 11.1300 6.0250 0.7330 C.2 1 UNK 0.3043 10 O2 10.7700 5.8310 1.8840 O.2 1 UNK -0.2512 11 C7 12.3510 6.8430 0.4290 C.3 1 UNK 0.0332 12 H 7.7954 2.2898 -1.4126 H 1 UNK 0.0560 13 H1 6.4919 2.2054 -0.2420 H 1 UNK 0.0560 14 H2 8.6273 1.4894 0.7724 H 1 UNK 0.0288 15 H3 8.0375 2.9363 1.5379 H 1 UNK 0.0288 16 H4 10.4429 3.1732 1.0151 H 1 UNK 0.0302 17 H5 10.1402 2.8349 -0.6550 H 1 UNK 0.0302 18 H6 8.9738 5.1440 0.9271 H 1 UNK 0.0760 19 H7 8.7116 4.3625 -1.9945 H 1 UNK 0.0630 20 H8 7.5056 6.7119 -0.5086 H 1 UNK 0.0256 21 H9 7.1936 6.3119 -2.1806 H 1 UNK 0.0256 22 H10 8.7910 6.8198 -1.6873 H 1 UNK 0.0256 23 H11 12.4926 6.8923 -0.6304 H 1 UNK 0.0342 24 H12 13.2069 6.3883 0.8824 H 1 UNK 0.0342 25 H13 12.2240 7.8316 0.8183 H 1 UNK 0.0342 @BOND 1 7 6 1 2 6 1 1 3 6 5 1 4 1 2 1 5 2 3 1 6 8 5 1 7 8 9 1 8 5 4 1 9 4 3 1 10 11 9 1 11 9 10 2 12 2 12 1 13 2 13 1 14 3 14 1 15 3 15 1 16 4 16 1 17 4 17 1 18 5 18 1 19 6 19 1 20 7 20 1 21 7 21 1 22 7 22 1 23 11 23 1 24 11 24 1 25 11 25 1 @MOLECULE FDBF02989 29 29 0 0 0 SMALL GASTEIGER @ATOM 1 O 7.3430 -3.4800 0.7720 O.3 1 UNK -0.3482 2 C 8.3850 -2.9080 -0.0300 C.3 1 UNK 0.1616 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 -0.0143 5 C3 8.9290 -4.9690 1.8710 C.3 1 UNK 0.0166 6 C4 7.6240 -4.8540 1.0560 C.3 1 UNK 0.0640 7 C5 6.4540 -5.4410 1.8670 C.3 1 UNK -0.0384 8 O1 8.0210 -1.5830 -0.4240 O.3 1 UNK -0.3668 9 N 11.3360 -4.4010 1.8850 N.4 1 UNK 0.2333 10 C6 12.5120 -3.9770 1.1100 C.3 1 UNK -0.0431 11 C7 11.5990 -5.7690 2.3600 C.3 1 UNK -0.0431 12 H 8.5192 -3.5079 -0.9058 H 1 UNK 0.0909 13 H1 9.5863 -2.3309 1.6668 H 1 UNK 0.0369 14 H2 10.4811 -2.4126 0.1814 H 1 UNK 0.0369 15 H3 10.2833 -4.8779 0.1742 H 1 UNK 0.0853 16 H4 9.1401 -6.0011 2.0586 H 1 UNK 0.0345 17 H5 8.8114 -4.4489 2.7987 H 1 UNK 0.0345 18 H6 7.7421 -5.3938 0.1397 H 1 UNK 0.0596 19 H7 6.3440 -4.8951 2.7807 H 1 UNK 0.0255 20 H8 6.6531 -6.4689 2.0875 H 1 UNK 0.0255 21 H9 5.5519 -5.3669 1.2964 H 1 UNK 0.0255 22 H10 7.8977 -1.0333 0.3656 H 1 UNK 0.2125 23 H11 11.1885 -3.7690 2.6719 H 1 UNK 0.2030 24 H12 12.6575 -4.6461 0.2878 H 1 UNK 0.0777 25 H13 13.3776 -3.9911 1.7388 H 1 UNK 0.0777 26 H14 12.3564 -2.9853 0.7396 H 1 UNK 0.0777 27 H15 11.7507 -6.4150 1.5206 H 1 UNK 0.0777 28 H16 10.7625 -6.1156 2.9302 H 1 UNK 0.0777 29 H17 12.4750 -5.7710 2.9745 H 1 UNK 0.0777 @BOND 1 8 2 1 2 2 3 1 3 2 1 1 4 3 4 1 5 1 6 1 6 6 7 1 7 6 5 1 8 4 5 1 9 4 9 1 10 10 9 1 11 9 11 1 12 2 12 1 13 3 13 1 14 3 14 1 15 4 15 1 16 5 16 1 17 5 17 1 18 6 18 1 19 7 19 1 20 7 20 1 21 7 21 1 22 8 22 1 23 9 23 1 24 10 24 1 25 10 25 1 26 10 26 1 27 11 27 1 28 11 28 1 29 11 29 1 @MOLECULE FDBF02990 19 20 0 0 0 SMALL GASTEIGER @ATOM 1 O 4.0140 -2.8630 -0.5790 O.2 1 UNK -0.2679 2 C 3.1520 -2.0250 -0.3250 C.ar 1 UNK 0.2493 3 N 3.4010 -0.6680 -0.2480 N.ar 1 UNK -0.3192 4 C1 2.4080 0.2850 0.0420 C.ar 1 UNK 0.0911 5 C2 1.0930 -0.1380 0.2660 C.ar 1 UNK 0.0021 6 C3 0.1060 0.8090 0.5540 C.ar 1 UNK -0.0524 7 C4 0.4370 2.1650 0.6150 C.ar 1 UNK -0.0576 8 C5 1.7500 2.5790 0.3900 C.ar 1 UNK -0.0181 9 C6 2.7400 1.6390 0.1030 C.ar 1 UNK 0.1407 10 C7 0.7870 -1.5650 0.1930 C.ar 1 UNK -0.0474 11 C8 1.7470 -2.4540 -0.0830 C.ar 1 UNK 0.0034 12 O1 4.0170 2.0620 -0.1120 O.3 1 UNK -0.5047 13 H 4.3203 -0.3521 -0.4041 H 1 UNK 0.1690 14 H1 -0.8664 0.5068 0.7214 H 1 UNK 0.0624 15 H2 -0.2928 2.8631 0.8274 H 1 UNK 0.0619 16 H3 1.9892 3.5818 0.4359 H 1 UNK 0.0655 17 H4 -0.1789 -1.8897 0.3560 H 1 UNK 0.0626 18 H5 1.5093 -3.4572 -0.1292 H 1 UNK 0.0672 19 H6 4.6903 1.4398 -0.3056 H 1 UNK 0.2922 @BOND 1 1 2 2 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 5 10 ar 9 6 7 ar 10 7 8 ar 11 8 9 ar 12 9 12 1 13 10 11 ar 14 3 13 1 15 6 14 1 16 7 15 1 17 8 16 1 18 10 17 1 19 11 18 1 20 12 19 1 @MOLECULE FDBF02991 22 23 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.4650 0.4300 0.5700 C.3 1 UNK 0.0020 2 C1 -0.3110 1.7970 -0.1290 C.3 1 UNK -0.0014 3 C2 1.1810 2.1520 -0.0530 C.3 1 UNK -0.0218 4 C3 1.7980 0.7890 -0.0940 C.ar 1 UNK -0.0387 5 C4 0.8640 -0.1970 0.2550 C.ar 1 UNK 0.0032 6 C5 1.2380 -1.5300 0.3330 C.ar 1 UNK -0.0530 7 C6 2.5600 -1.8690 0.0350 C.ar 1 UNK -0.0613 8 C7 3.4910 -0.8800 -0.3190 C.ar 1 UNK -0.0615 9 C8 3.1140 0.4630 -0.3780 C.ar 1 UNK -0.0581 10 N -1.6180 -0.2930 0.0590 N.4 1 UNK 0.2241 11 H -0.6629 0.4597 1.6211 H 1 UNK 0.0903 12 H1 -0.6244 1.7289 -1.1498 H 1 UNK 0.0327 13 H2 -0.9141 2.5453 0.3414 H 1 UNK 0.0327 14 H3 1.4178 2.6639 0.8563 H 1 UNK 0.0315 15 H4 1.5181 2.8134 -0.8236 H 1 UNK 0.0315 16 H5 0.5555 -2.2548 0.6049 H 1 UNK 0.0622 17 H6 2.8553 -2.8570 0.0755 H 1 UNK 0.0618 18 H7 4.4633 -1.1481 -0.5377 H 1 UNK 0.0618 19 H8 3.7984 1.1942 -0.6269 H 1 UNK 0.0620 20 H9 -1.5398 -0.3855 -0.9538 H 1 UNK 0.2000 21 H10 -2.4697 0.2190 0.2890 H 1 UNK 0.2000 22 H11 -1.6535 -1.2199 0.4833 H 1 UNK 0.2000 @BOND 1 9 8 ar 2 9 4 ar 3 8 7 ar 4 2 3 1 5 2 1 1 6 4 3 1 7 4 5 ar 8 7 6 ar 9 10 1 1 10 5 6 ar 11 5 1 1 12 1 11 1 13 2 12 1 14 2 13 1 15 3 14 1 16 3 15 1 17 6 16 1 18 7 17 1 19 8 18 1 20 9 19 1 21 10 20 1 22 10 21 1 23 10 22 1 @MOLECULE FDBF02992 25 26 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.4650 0.4300 0.5700 C.3 1 UNK 0.0035 2 C1 -0.3110 1.7970 -0.1290 C.3 1 UNK -0.0014 3 C2 1.1810 2.1520 -0.0530 C.3 1 UNK -0.0218 4 C3 1.7980 0.7890 -0.0940 C.ar 1 UNK -0.0387 5 C4 0.8640 -0.1970 0.2550 C.ar 1 UNK 0.0033 6 C5 1.2380 -1.5300 0.3330 C.ar 1 UNK -0.0530 7 C6 2.5600 -1.8690 0.0350 C.ar 1 UNK -0.0613 8 C7 3.4910 -0.8800 -0.3190 C.ar 1 UNK -0.0615 9 C8 3.1140 0.4630 -0.3780 C.ar 1 UNK -0.0581 10 N -1.6180 -0.2930 0.0590 N.4 1 UNK 0.2303 11 C9 -2.8580 0.3910 0.4020 C.3 1 UNK -0.0443 12 H -0.6629 0.4597 1.6211 H 1 UNK 0.0903 13 H1 -0.6244 1.7289 -1.1498 H 1 UNK 0.0327 14 H2 -0.9141 2.5453 0.3414 H 1 UNK 0.0327 15 H3 1.4178 2.6639 0.8563 H 1 UNK 0.0315 16 H4 1.5181 2.8134 -0.8236 H 1 UNK 0.0315 17 H5 0.5555 -2.2548 0.6049 H 1 UNK 0.0622 18 H6 2.8553 -2.8570 0.0755 H 1 UNK 0.0618 19 H7 4.4633 -1.1481 -0.5377 H 1 UNK 0.0618 20 H8 3.7984 1.1942 -0.6269 H 1 UNK 0.0620 21 H9 -1.5451 -0.3623 -0.9560 H 1 UNK 0.2017 22 H10 -1.6320 -1.2216 0.4807 H 1 UNK 0.2017 23 H11 -2.8586 1.3682 -0.0338 H 1 UNK 0.0777 24 H12 -2.9366 0.4748 1.4658 H 1 UNK 0.0777 25 H13 -3.6894 -0.1678 0.0258 H 1 UNK 0.0777 @BOND 1 9 8 ar 2 9 4 ar 3 8 7 ar 4 2 3 1 5 2 1 1 6 4 3 1 7 4 5 ar 8 7 6 ar 9 10 11 1 10 10 1 1 11 5 6 ar 12 5 1 1 13 1 12 1 14 2 13 1 15 2 14 1 16 3 15 1 17 3 16 1 18 6 17 1 19 7 18 1 20 8 19 1 21 9 20 1 22 10 21 1 23 10 22 1 24 11 23 1 25 11 24 1 26 11 25 1 @MOLECULE FDBF02993 23 24 0 0 0 SMALL GASTEIGER @ATOM 1 C 13.6470 -8.1710 -1.0830 C.3 1 UNK 0.0454 2 C1 13.5300 -9.0890 0.1530 C.3 1 UNK -0.0149 3 C2 14.6100 -8.6860 1.1800 C.3 1 UNK -0.0083 4 C3 14.4000 -7.2090 1.5840 C.3 1 UNK -0.0316 5 N 13.2830 -6.6190 0.8220 N.4 1 UNK 0.2360 6 C4 13.5590 -6.6960 -0.6260 C.3 1 UNK -0.0198 7 C5 12.0300 -7.3290 1.1430 C.3 1 UNK -0.0316 8 C6 12.1500 -8.8300 0.7920 C.3 1 UNK -0.0083 9 S 15.2460 -8.4130 -1.9180 S.3 1 UNK -0.1693 10 H 12.8542 -8.4114 -1.7602 H 1 UNK 0.0465 11 H1 13.6495 -10.1149 -0.1266 H 1 UNK 0.0317 12 H2 15.5801 -8.8035 0.7441 H 1 UNK 0.0320 13 H3 14.5340 -9.3101 2.0458 H 1 UNK 0.0320 14 H4 14.1788 -7.1579 2.6296 H 1 UNK 0.0814 15 H5 15.2934 -6.6609 1.3689 H 1 UNK 0.0814 16 H6 13.1832 -5.6377 1.0816 H 1 UNK 0.2034 17 H7 12.7713 -6.2080 -1.1610 H 1 UNK 0.0825 18 H8 14.4938 -6.2154 -0.8261 H 1 UNK 0.0825 19 H9 11.8262 -7.2275 2.1885 H 1 UNK 0.0814 20 H10 11.2348 -6.9027 0.5679 H 1 UNK 0.0814 21 H11 12.0516 -9.4153 1.6823 H 1 UNK 0.0320 22 H12 11.3769 -9.1028 0.1044 H 1 UNK 0.0320 23 H13 16.2562 -8.1083 -1.0599 H 1 UNK 0.1021 @BOND 1 9 1 1 2 1 6 1 3 1 2 1 4 6 5 1 5 2 8 1 6 2 3 1 7 8 7 1 8 5 7 1 9 5 4 1 10 3 4 1 11 1 10 1 12 2 11 1 13 3 12 1 14 3 13 1 15 4 14 1 16 4 15 1 17 5 16 1 18 6 17 1 19 6 18 1 20 7 19 1 21 7 20 1 22 8 21 1 23 8 22 1 24 9 23 1 @MOLECULE FDBF02994 26 27 0 0 0 SMALL GASTEIGER @ATOM 1 C 13.6470 -8.1710 -1.0830 C.3 1 UNK 0.0481 2 C1 13.5300 -9.0890 0.1530 C.3 1 UNK -0.0147 3 C2 14.6100 -8.6860 1.1800 C.3 1 UNK -0.0083 4 C3 14.4000 -7.2090 1.5840 C.3 1 UNK -0.0316 5 N 13.2830 -6.6190 0.8220 N.4 1 UNK 0.2360 6 C4 13.5590 -6.6960 -0.6260 C.3 1 UNK -0.0195 7 C5 12.0300 -7.3290 1.1430 C.3 1 UNK -0.0316 8 C6 12.1500 -8.8300 0.7920 C.3 1 UNK -0.0083 9 S 15.2460 -8.4130 -1.9180 S.3 1 UNK -0.1552 10 C7 15.1020 -10.1690 -2.3770 C.3 1 UNK -0.0176 11 H 12.8542 -8.4114 -1.7602 H 1 UNK 0.0467 12 H1 13.6495 -10.1149 -0.1266 H 1 UNK 0.0317 13 H2 15.5801 -8.8035 0.7441 H 1 UNK 0.0320 14 H3 14.5340 -9.3101 2.0458 H 1 UNK 0.0320 15 H4 14.1788 -7.1579 2.6296 H 1 UNK 0.0814 16 H5 15.2934 -6.6609 1.3689 H 1 UNK 0.0814 17 H6 13.1832 -5.6377 1.0816 H 1 UNK 0.2034 18 H7 12.7713 -6.2080 -1.1610 H 1 UNK 0.0825 19 H8 14.4938 -6.2154 -0.8261 H 1 UNK 0.0825 20 H9 11.8262 -7.2275 2.1885 H 1 UNK 0.0814 21 H10 11.2348 -6.9027 0.5679 H 1 UNK 0.0814 22 H11 12.0516 -9.4153 1.6823 H 1 UNK 0.0320 23 H12 11.3769 -9.1028 0.1044 H 1 UNK 0.0320 24 H13 15.9880 -10.4769 -2.8919 H 1 UNK 0.0341 25 H14 14.2538 -10.3023 -3.0155 H 1 UNK 0.0341 26 H15 14.9795 -10.7598 -1.4933 H 1 UNK 0.0341 @BOND 1 10 9 1 2 9 1 1 3 1 6 1 4 1 2 1 5 6 5 1 6 2 8 1 7 2 3 1 8 8 7 1 9 5 7 1 10 5 4 1 11 3 4 1 12 1 11 1 13 2 12 1 14 3 13 1 15 3 14 1 16 4 15 1 17 4 16 1 18 5 17 1 19 6 18 1 20 6 19 1 21 7 20 1 22 7 21 1 23 8 22 1 24 8 23 1 25 10 24 1 26 10 25 1 27 10 26 1 @MOLECULE FDBF02995 17 17 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.8680 0.0030 1.0000 C.3 1 UNK 0.0869 2 C1 -5.3110 0.2490 0.6020 C.3 1 UNK -0.0307 3 O -3.2070 -0.7040 -0.0550 O.3 1 UNK -0.4892 4 N 0.0980 -0.9090 1.4560 N.ar 1 UNK -0.2401 5 C2 0.6900 -1.5720 0.4520 C.ar 1 UNK 0.1161 6 N1 0.1400 -1.9800 -0.7020 N.ar 1 UNK -0.2401 7 C3 -1.1670 -1.6730 -0.8380 C.ar 1 UNK 0.0724 8 C4 -1.8990 -0.9950 0.1150 C.ar 1 UNK 0.1565 9 C5 -1.2080 -0.6340 1.2540 C.ar 1 UNK 0.0724 10 H -3.3774 0.9392 1.1667 H 1 UNK 0.0694 11 H1 -3.8349 -0.5761 1.8991 H 1 UNK 0.0694 12 H2 -5.3392 0.8282 -0.2972 H 1 UNK 0.0262 13 H3 -5.8112 0.7805 1.3845 H 1 UNK 0.0262 14 H4 -5.8005 -0.6882 0.4380 H 1 UNK 0.0262 15 H5 1.6890 -1.7954 0.5825 H 1 UNK 0.1047 16 H6 -1.6467 -1.9620 -1.7048 H 1 UNK 0.0868 17 H7 -1.7185 -0.1253 1.9927 H 1 UNK 0.0868 @BOND 1 7 6 ar 2 7 8 ar 3 6 5 ar 4 3 8 1 5 3 1 1 6 8 9 ar 7 5 4 ar 8 2 1 1 9 9 4 ar 10 1 10 1 11 1 11 1 12 2 12 1 13 2 13 1 14 2 14 1 15 5 15 1 16 7 16 1 17 9 17 1 @MOLECULE FDBF02997 14 13 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.9240 -1.0600 -0.2880 C.3 1 UNK 0.0994 2 C1 -3.9910 -0.4730 -1.6950 C.3 1 UNK -0.0310 3 C2 -2.7010 -1.9490 -0.0890 C.3 1 UNK -0.0310 4 O -5.4110 -2.9120 -0.6910 O.co2 1 UNK -0.5469 5 C3 -5.2080 -1.8000 0.0620 C.2 1 UNK 0.0726 6 O1 -5.9940 -1.4490 0.9330 O.co2 1 UNK -0.5469 7 O2 -3.8400 0.0230 0.6390 O.3 1 UNK -0.3833 8 H -4.0547 -1.2666 -2.4099 H 1 UNK 0.0261 9 H1 -3.1108 0.1059 -1.8822 H 1 UNK 0.0261 10 H2 -4.8545 0.1532 -1.7795 H 1 UNK 0.0261 11 H3 -2.7414 -2.7698 -0.7743 H 1 UNK 0.0261 12 H4 -2.6905 -2.3218 0.9139 H 1 UNK 0.0261 13 H5 -1.8130 -1.3791 -0.2670 H 1 UNK 0.0261 14 H6 -3.0354 0.5360 0.4649 H 1 UNK 0.2106 @BOND 1 2 1 1 2 4 5 ar 3 1 3 1 4 1 5 1 5 1 7 1 6 5 6 ar 7 2 8 1 8 2 9 1 9 2 10 1 10 3 11 1 11 3 12 1 12 3 13 1 13 7 14 1 @MOLECULE FDBF02998 24 24 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.5430 2.5210 0.2840 C.ar 1 UNK -0.0615 2 C1 -1.7130 2.8040 -0.4220 C.ar 1 UNK -0.0583 3 C2 -2.8200 1.9640 -0.3030 C.ar 1 UNK -0.0199 4 C3 -2.7530 0.8460 0.5220 C.ar 1 UNK 0.1218 5 C4 -1.5900 0.5580 1.2280 C.ar 1 UNK -0.0199 6 C5 -0.4820 1.3980 1.1090 C.ar 1 UNK -0.0583 7 C6 -3.9240 -1.0600 -0.2880 C.3 1 UNK 0.1438 8 C7 -3.9910 -0.4730 -1.6950 C.3 1 UNK -0.0198 9 C8 -2.7010 -1.9490 -0.0890 C.3 1 UNK -0.0198 10 O -5.4110 -2.9120 -0.6910 O.co2 1 UNK -0.5457 11 C9 -5.2080 -1.8000 0.0620 C.2 1 UNK 0.0845 12 O1 -5.9940 -1.4490 0.9330 O.co2 1 UNK -0.5457 13 O2 -3.8400 0.0230 0.6390 O.3 1 UNK -0.4805 14 H 0.2764 3.1421 0.1958 H 1 UNK 0.0618 15 H1 -1.7591 3.6350 -1.0322 H 1 UNK 0.0619 16 H2 -3.6857 2.1711 -0.8251 H 1 UNK 0.0654 17 H3 -1.5465 -0.2736 1.8375 H 1 UNK 0.0654 18 H4 0.3828 1.1882 1.6316 H 1 UNK 0.0619 19 H5 -4.0547 -1.2666 -2.4099 H 1 UNK 0.0272 20 H6 -3.1108 0.1059 -1.8822 H 1 UNK 0.0272 21 H7 -4.8545 0.1532 -1.7795 H 1 UNK 0.0272 22 H8 -2.7414 -2.7698 -0.7743 H 1 UNK 0.0272 23 H9 -2.6905 -2.3218 0.9139 H 1 UNK 0.0272 24 H10 -1.8130 -1.3791 -0.2670 H 1 UNK 0.0272 @BOND 1 8 7 1 2 10 11 ar 3 2 3 ar 4 2 1 ar 5 3 4 ar 6 7 9 1 7 7 11 1 8 7 13 1 9 11 12 ar 10 1 6 ar 11 4 13 1 12 4 5 ar 13 6 5 ar 14 1 14 1 15 2 15 1 16 3 16 1 17 5 17 1 18 6 18 1 19 8 19 1 20 8 20 1 21 8 21 1 22 9 22 1 23 9 23 1 24 9 24 1 @MOLECULE FDBF02999 27 27 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.6410 3.4180 0.1560 C.3 1 UNK -0.0397 2 C1 -0.5430 2.5210 0.2840 C.ar 1 UNK -0.0502 3 C2 -1.7130 2.8040 -0.4220 C.ar 1 UNK -0.0554 4 C3 -2.8200 1.9640 -0.3030 C.ar 1 UNK -0.0196 5 C4 -2.7530 0.8460 0.5220 C.ar 1 UNK 0.1218 6 C5 -1.5900 0.5580 1.2280 C.ar 1 UNK -0.0196 7 C6 -0.4820 1.3980 1.1090 C.ar 1 UNK -0.0554 8 C7 -3.9240 -1.0600 -0.2880 C.3 1 UNK 0.1438 9 C8 -3.9910 -0.4730 -1.6950 C.3 1 UNK -0.0198 10 C9 -2.7010 -1.9490 -0.0890 C.3 1 UNK -0.0198 11 O -5.4110 -2.9120 -0.6910 O.co2 1 UNK -0.5457 12 C10 -5.2080 -1.8000 0.0620 C.2 1 UNK 0.0845 13 O1 -5.9940 -1.4490 0.9330 O.co2 1 UNK -0.5457 14 O2 -3.8400 0.0230 0.6390 O.3 1 UNK -0.4805 15 H 0.4102 4.2199 -0.5138 H 1 UNK 0.0278 16 H1 1.4706 2.8611 -0.2268 H 1 UNK 0.0278 17 H2 0.8919 3.8167 1.1167 H 1 UNK 0.0278 18 H3 -1.7591 3.6350 -1.0322 H 1 UNK 0.0621 19 H4 -3.6857 2.1711 -0.8251 H 1 UNK 0.0654 20 H5 -1.5465 -0.2736 1.8375 H 1 UNK 0.0654 21 H6 0.3828 1.1882 1.6316 H 1 UNK 0.0621 22 H7 -4.0547 -1.2666 -2.4099 H 1 UNK 0.0272 23 H8 -3.1108 0.1059 -1.8822 H 1 UNK 0.0272 24 H9 -4.8545 0.1532 -1.7795 H 1 UNK 0.0272 25 H10 -2.7414 -2.7698 -0.7743 H 1 UNK 0.0272 26 H11 -2.6905 -2.3218 0.9139 H 1 UNK 0.0272 27 H12 -1.8130 -1.3791 -0.2670 H 1 UNK 0.0272 @BOND 1 9 8 1 2 11 12 ar 3 3 4 ar 4 3 2 ar 5 4 5 ar 6 8 10 1 7 8 12 1 8 8 14 1 9 12 13 ar 10 1 2 1 11 2 7 ar 12 5 14 1 13 5 6 ar 14 7 6 ar 15 1 15 1 16 1 16 1 17 1 17 1 18 3 18 1 19 4 19 1 20 6 20 1 21 7 21 1 22 9 22 1 23 9 23 1 24 9 24 1 25 10 25 1 26 10 26 1 27 10 27 1 @MOLECULE FDBF03000 23 23 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.5930 3.0180 -0.9780 C.3 1 UNK 0.0153 2 C1 0.6410 3.4180 0.1560 C.3 1 UNK -0.0121 3 C2 -0.5430 2.5210 0.2840 C.ar 1 UNK -0.0457 4 C3 -1.7130 2.8040 -0.4220 C.ar 1 UNK -0.0551 5 C4 -2.8200 1.9640 -0.3030 C.ar 1 UNK -0.0199 6 C5 -2.7530 0.8460 0.5220 C.ar 1 UNK 0.1169 7 C6 -1.5900 0.5580 1.2280 C.ar 1 UNK -0.0199 8 C7 -0.4820 1.3980 1.1090 C.ar 1 UNK -0.0551 9 O 3.9860 2.2640 0.4170 O.2 1 UNK -0.2795 10 C8 3.2800 1.4140 -0.1190 C.2 1 UNK 0.2000 11 N 2.1080 1.6850 -0.8150 N.am 1 UNK -0.3176 12 O1 -3.8400 0.0230 0.6390 O.3 1 UNK -0.5068 13 H 1.0635 3.0710 -1.9063 H 1 UNK 0.0465 14 H1 2.4228 3.6933 -0.9617 H 1 UNK 0.0465 15 H2 0.2935 4.4130 -0.0289 H 1 UNK 0.0328 16 H3 1.1921 3.3434 1.0701 H 1 UNK 0.0328 17 H4 -1.7591 3.6350 -1.0322 H 1 UNK 0.0621 18 H5 -3.6857 2.1711 -0.8251 H 1 UNK 0.0654 19 H6 -1.5465 -0.2736 1.8375 H 1 UNK 0.0654 20 H7 0.3828 1.1882 1.6316 H 1 UNK 0.0621 21 H8 3.5782 0.4286 -0.0475 H 1 UNK 0.1251 22 H9 1.6102 0.9343 -1.2125 H 1 UNK 0.1484 23 H10 -4.6253 0.2138 0.1649 H 1 UNK 0.2921 @BOND 1 1 11 1 2 1 2 1 3 11 10 am 4 4 5 ar 5 4 3 ar 6 5 6 ar 7 10 9 2 8 2 3 1 9 3 8 ar 10 6 12 1 11 6 7 ar 12 8 7 ar 13 1 13 1 14 1 14 1 15 2 15 1 16 2 16 1 17 4 17 1 18 5 18 1 19 7 19 1 20 8 20 1 21 10 21 1 22 11 22 1 23 12 23 1 @MOLECULE FDBF03001 18 18 0 0 0 SMALL GASTEIGER @ATOM 1 N -4.6170 0.6550 0.6810 N.pl3 1 UNK -0.3557 2 Cl -2.8030 2.9440 -0.0890 Cl 1 UNK -0.0816 3 C -2.3860 1.2670 -0.0790 C.ar 1 UNK 0.0633 4 C1 -1.0940 0.9030 -0.4570 C.ar 1 UNK -0.0362 5 C2 -0.7400 -0.4350 -0.4560 C.ar 1 UNK -0.0193 6 C3 -1.6390 -1.4210 -0.0870 C.ar 1 UNK -0.0362 7 C4 -2.9320 -1.0580 0.2920 C.ar 1 UNK 0.0633 8 Cl1 -4.0340 -2.3080 0.7480 Cl 1 UNK -0.0816 9 C5 -3.3050 0.2860 0.2960 C.ar 1 UNK 0.0617 10 C6 0.6610 -0.8290 -0.8670 C.3 1 UNK 0.0693 11 O 0.8430 -0.4640 -2.2350 O.3 1 UNK -0.3904 12 H -4.8807 1.6035 0.6840 H 1 UNK 0.1424 13 H1 -5.2653 -0.0370 0.9457 H 1 UNK 0.1424 14 H2 -0.4092 1.6235 -0.7345 H 1 UNK 0.0636 15 H3 -1.3561 -2.4134 -0.0922 H 1 UNK 0.0636 16 H4 1.3752 -0.3163 -0.2571 H 1 UNK 0.0607 17 H5 0.8001 -1.8827 -0.7436 H 1 UNK 0.0607 18 H6 0.7145 0.4923 -2.3343 H 1 UNK 0.2098 @BOND 1 11 10 1 2 10 5 1 3 4 5 ar 4 4 3 ar 5 5 6 ar 6 2 3 1 7 6 7 ar 8 3 9 ar 9 7 9 ar 10 7 8 1 11 9 1 1 12 1 12 1 13 1 13 1 14 4 14 1 15 6 15 1 16 10 16 1 17 10 17 1 18 11 18 1 @MOLECULE FDBF03002 21 21 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.7170 -0.1460 0.0100 C.3 1 UNK -0.0348 2 N -4.6170 0.6550 0.6810 N.pl3 1 UNK -0.3557 3 Cl -2.8030 2.9440 -0.0890 Cl 1 UNK -0.0816 4 C1 -2.3860 1.2670 -0.0790 C.ar 1 UNK 0.0633 5 C2 -1.0940 0.9030 -0.4570 C.ar 1 UNK -0.0359 6 C3 -0.7400 -0.4350 -0.4560 C.ar 1 UNK -0.0165 7 C4 -1.6390 -1.4210 -0.0870 C.ar 1 UNK -0.0359 8 C5 -2.9320 -1.0580 0.2920 C.ar 1 UNK 0.0633 9 Cl1 -4.0340 -2.3080 0.7480 Cl 1 UNK -0.0816 10 C6 -3.3050 0.2860 0.2960 C.ar 1 UNK 0.0617 11 C7 0.6610 -0.8290 -0.8670 C.3 1 UNK 0.0775 12 O 0.8430 -0.4640 -2.2350 O.3 1 UNK -0.3875 13 H 2.6934 -0.4467 -0.3080 H 1 UNK 0.0258 14 H1 1.5710 -0.4307 1.0310 H 1 UNK 0.0258 15 H2 1.6235 0.9160 -0.0810 H 1 UNK 0.0258 16 H3 -4.8807 1.6035 0.6840 H 1 UNK 0.1424 17 H4 -5.2653 -0.0370 0.9457 H 1 UNK 0.1424 18 H5 -0.4092 1.6235 -0.7345 H 1 UNK 0.0636 19 H6 -1.3561 -2.4134 -0.0922 H 1 UNK 0.0636 20 H7 0.7819 -1.8847 -0.7413 H 1 UNK 0.0641 21 H8 0.7302 0.4946 -2.3316 H 1 UNK 0.2102 @BOND 1 12 11 1 2 11 6 1 3 11 1 1 4 5 6 ar 5 5 4 ar 6 6 7 ar 7 3 4 1 8 7 8 ar 9 4 10 ar 10 8 10 ar 11 8 9 1 12 10 2 1 13 1 13 1 14 1 14 1 15 1 15 1 16 2 16 1 17 2 17 1 18 5 18 1 19 7 19 1 20 11 20 1 21 12 21 1 @MOLECULE FDBF03003 30 32 0 0 0 SMALL GASTEIGER @ATOM 1 O 4.5820 1.2420 -0.7770 O.3 1 UNK -0.4631 2 C 5.5020 1.7550 0.0490 C.2 1 UNK 0.2945 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 -0.3566 5 C1 0.6620 0.5220 0.7560 C.3 1 UNK 0.1332 6 C2 0.8300 0.7350 -0.7670 C.3 1 UNK 0.0137 7 N 0.5650 2.1640 -1.0190 N.4 1 UNK 0.2473 8 C3 1.0540 2.6200 -2.3320 C.3 1 UNK -0.0408 9 C4 -0.8800 2.4480 -1.0160 C.3 1 UNK -0.0408 10 C5 1.2420 2.8240 0.1130 C.3 1 UNK 0.0137 11 C6 0.9470 1.9620 1.3630 C.3 1 UNK 0.1332 12 C7 2.7680 2.7670 -0.1340 C.3 1 UNK 0.0303 13 C8 3.2550 1.3000 -0.2350 C.3 1 UNK 0.1132 14 C9 2.3100 0.4460 -1.1110 C.3 1 UNK 0.0303 15 H 6.4815 1.7876 -0.2743 H 1 UNK 0.1512 16 H1 0.9200 -0.5090 0.8800 H 1 UNK 0.0681 17 H2 0.1801 0.1088 -1.3417 H 1 UNK 0.0880 18 H3 0.5256 2.1060 -3.1076 H 1 UNK 0.0778 19 H4 2.1003 2.4119 -2.4148 H 1 UNK 0.0778 20 H5 0.8912 3.6733 -2.4271 H 1 UNK 0.0778 21 H6 -1.3418 1.9567 -1.8469 H 1 UNK 0.0778 22 H7 -1.0362 3.5037 -1.0941 H 1 UNK 0.0778 23 H8 -1.3120 2.0900 -0.1049 H 1 UNK 0.0778 24 H9 0.9148 3.8361 0.2287 H 1 UNK 0.0880 25 H10 1.5066 2.4561 2.1296 H 1 UNK 0.0681 26 H11 3.2728 3.2490 0.6770 H 1 UNK 0.0357 27 H12 2.9847 3.2644 -1.0563 H 1 UNK 0.0357 28 H13 3.2558 0.9002 0.7575 H 1 UNK 0.0738 29 H14 2.4822 0.6776 -2.1413 H 1 UNK 0.0357 30 H15 2.5098 -0.5882 -0.9229 H 1 UNK 0.0357 @BOND 1 1 13 1 2 1 2 1 3 2 3 2 4 4 5 1 5 4 11 1 6 5 6 1 7 5 11 1 8 6 7 1 9 6 14 1 10 7 8 1 11 7 9 1 12 7 10 1 13 10 11 1 14 10 12 1 15 12 13 1 16 13 14 1 17 2 15 1 18 5 16 1 19 6 17 1 20 8 18 1 21 8 19 1 22 8 20 1 23 9 21 1 24 9 22 1 25 9 23 1 26 10 24 1 27 11 25 1 28 12 26 1 29 12 27 1 30 13 28 1 31 14 29 1 32 14 30 1 @MOLECULE FDBF03004 17 16 0 0 0 SMALL GASTEIGER @ATOM 1 O 4.5230 1.6330 0.0420 O.3 1 UNK -0.4677 2 C 4.9730 2.4660 -0.9550 C.2 1 UNK 0.3094 3 O1 4.2570 3.1260 -1.6960 O.2 1 UNK -0.2506 4 C1 3.1220 1.5510 0.2010 C.3 1 UNK 0.0817 5 C2 6.4900 2.4400 -1.0120 C.3 1 UNK 0.0508 6 C3 6.9510 1.3280 -1.9480 C.3 1 UNK -0.0525 7 C4 7.0380 3.7930 -1.4590 C.3 1 UNK -0.0525 8 H 2.8926 0.8779 1.0005 H 1 UNK 0.0661 9 H1 2.6806 1.1920 -0.7052 H 1 UNK 0.0661 10 H2 2.7314 2.5209 0.4281 H 1 UNK 0.0661 11 H3 6.8711 2.2436 -0.0317 H 1 UNK 0.0408 12 H4 6.5761 1.5126 -2.9330 H 1 UNK 0.0237 13 H5 6.5799 0.3884 -1.5955 H 1 UNK 0.0237 14 H6 8.0204 1.3027 -1.9723 H 1 UNK 0.0237 15 H7 6.6738 4.0191 -2.4394 H 1 UNK 0.0237 16 H8 8.1073 3.7570 -1.4753 H 1 UNK 0.0237 17 H9 6.7170 4.5512 -0.7757 H 1 UNK 0.0237 @BOND 1 6 5 1 2 3 2 2 3 7 5 1 4 5 2 1 5 2 1 1 6 1 4 1 7 4 8 1 8 4 9 1 9 4 10 1 10 5 11 1 11 6 12 1 12 6 13 1 13 6 14 1 14 7 15 1 15 7 16 1 16 7 17 1 @MOLECULE FDBF03005 21 22 0 0 0 SMALL GASTEIGER @ATOM 1 O -3.8190 1.0660 -0.0410 O.2 1 UNK -0.4608 2 C -4.7940 0.1190 0.1430 C.ar 1 UNK 0.1594 3 C1 -4.3880 -1.2160 0.1720 C.ar 1 UNK 0.0767 4 C2 -5.3330 -2.2250 0.3560 C.ar 1 UNK -0.0368 5 C3 -6.6820 -1.9020 0.5100 C.ar 1 UNK -0.0591 6 C4 -7.0910 -0.5680 0.4810 C.ar 1 UNK -0.0473 7 C5 -6.1410 0.4390 0.2970 C.ar 1 UNK 0.0658 8 C6 -6.5400 1.8530 0.2620 C.ar 1 UNK 0.1925 9 O1 -7.7040 2.2080 0.3890 O.2 1 UNK -0.2871 10 C7 -5.4530 2.8320 0.0620 C.ar 1 UNK 0.0207 11 C8 -4.1860 2.4070 -0.0740 C.ar 1 UNK 0.0962 12 O2 -3.0730 -3.9100 0.1660 O.2 1 UNK -0.2792 13 C9 -2.4800 -2.8460 0.0250 C.2 1 UNK 0.2042 14 N -3.0430 -1.5640 0.0190 N.am 1 UNK -0.2852 15 H -5.0342 -3.2125 0.3783 H 1 UNK 0.0637 16 H1 -7.3786 -2.6513 0.6456 H 1 UNK 0.0618 17 H2 -8.0881 -0.3274 0.5947 H 1 UNK 0.0626 18 H3 -5.6663 3.8411 0.0268 H 1 UNK 0.0687 19 H4 -3.4457 3.1130 -0.2102 H 1 UNK 0.1031 20 H5 -1.4574 -2.9013 -0.1028 H 1 UNK 0.1255 21 H6 -2.4149 -0.8167 -0.1085 H 1 UNK 0.1546 @BOND 1 11 1 ar 2 11 10 ar 3 1 2 ar 4 14 13 am 5 14 3 1 6 13 12 2 7 10 8 ar 8 2 3 ar 9 2 7 ar 10 3 4 ar 11 8 7 ar 12 8 9 2 13 7 6 ar 14 4 5 ar 15 6 5 ar 16 4 15 1 17 5 16 1 18 6 17 1 19 10 18 1 20 11 19 1 21 13 20 1 22 14 21 1 @MOLECULE FDBF03007 23 23 0 0 0 SMALL GASTEIGER @ATOM 1 C 5.2140 -1.9530 -0.1020 C.3 1 UNK -0.0307 2 C1 3.8070 -1.7740 -0.6550 C.3 1 UNK 0.0868 3 O 3.1210 -3.0230 -0.5820 O.3 1 UNK -0.4922 4 O1 -3.0730 -3.9100 0.1660 O.2 1 UNK -0.2704 5 C2 -2.4800 -2.8460 0.0250 C.2 1 UNK 0.2415 6 N -3.0430 -1.5640 0.0190 N.am 1 UNK -0.3253 7 C3 1.7690 -2.9790 -0.4340 C.ar 1 UNK 0.1205 8 C4 1.1080 -4.0040 0.2440 C.ar 1 UNK -0.0192 9 C5 -0.2780 -3.9600 0.3940 C.ar 1 UNK -0.0462 10 C6 -1.0030 -2.8920 -0.1350 C.ar 1 UNK 0.0367 11 C7 -0.3420 -1.8670 -0.8130 C.ar 1 UNK -0.0462 12 C8 1.0440 -1.9110 -0.9620 C.ar 1 UNK -0.0192 13 H 5.7381 -1.0215 -0.1520 H 1 UNK 0.0262 14 H1 5.7344 -2.6865 -0.6817 H 1 UNK 0.0262 15 H2 5.1585 -2.2768 0.9163 H 1 UNK 0.0262 16 H3 3.2836 -1.0421 -0.0760 H 1 UNK 0.0694 17 H4 3.8556 -1.4452 -1.6721 H 1 UNK 0.0694 18 H5 -2.4678 -0.7744 -0.1030 H 1 UNK 0.1453 19 H6 -4.0140 -1.4523 0.1368 H 1 UNK 0.1453 20 H7 1.6445 -4.7944 0.6344 H 1 UNK 0.0654 21 H8 -0.7671 -4.7174 0.8962 H 1 UNK 0.0626 22 H9 -0.8784 -1.0768 -1.2040 H 1 UNK 0.0626 23 H10 1.5333 -1.1530 -1.4631 H 1 UNK 0.0654 @BOND 1 12 11 ar 2 12 7 ar 3 11 10 ar 4 2 3 1 5 2 1 1 6 3 7 1 7 7 8 ar 8 10 5 1 9 10 9 ar 10 6 5 am 11 5 4 2 12 8 9 ar 13 1 13 1 14 1 14 1 15 1 15 1 16 2 16 1 17 2 17 1 18 6 18 1 19 6 19 1 20 8 20 1 21 9 21 1 22 11 22 1 23 12 23 1 @MOLECULE FDBF03009 17 18 0 0 0 SMALL GASTEIGER @ATOM 1 O -3.8190 1.0660 -0.0410 O.2 1 UNK -0.4627 2 C -4.7940 0.1190 0.1430 C.ar 1 UNK 0.1384 3 C1 -4.3880 -1.2160 0.1720 C.ar 1 UNK -0.0186 4 C2 -5.3330 -2.2250 0.3560 C.ar 1 UNK -0.0582 5 C3 -6.6820 -1.9020 0.5100 C.ar 1 UNK -0.0609 6 C4 -7.0910 -0.5680 0.4810 C.ar 1 UNK -0.0474 7 C5 -6.1410 0.4390 0.2970 C.ar 1 UNK 0.0639 8 C6 -6.5400 1.8530 0.2620 C.ar 1 UNK 0.1925 9 O1 -7.7040 2.2080 0.3890 O.2 1 UNK -0.2871 10 C7 -5.4530 2.8320 0.0620 C.ar 1 UNK 0.0207 11 C8 -4.1860 2.4070 -0.0740 C.ar 1 UNK 0.0961 12 H -3.3908 -1.4559 0.0576 H 1 UNK 0.0654 13 H1 -5.0342 -3.2125 0.3783 H 1 UNK 0.0619 14 H2 -7.3786 -2.6513 0.6456 H 1 UNK 0.0618 15 H3 -8.0881 -0.3274 0.5947 H 1 UNK 0.0626 16 H4 -5.6663 3.8411 0.0268 H 1 UNK 0.0687 17 H5 -3.4457 3.1130 -0.2102 H 1 UNK 0.1031 @BOND 1 1 2 ar 2 1 11 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 9 2 11 8 10 ar 12 10 11 ar 13 3 12 1 14 4 13 1 15 5 14 1 16 6 15 1 17 10 16 1 18 11 17 1 @MOLECULE FDBF03010 10 9 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.1050 0.4490 2.2600 O.2 1 UNK -0.2711 2 C 1.2060 0.2790 1.0470 C.2 1 UNK 0.2338 3 N 0.3450 0.8060 0.0970 N.am 1 UNK -0.3258 4 C1 2.3570 -0.4980 0.4770 C.2 1 UNK -0.0072 5 C2 2.2070 -1.8330 0.3540 C.2 1 UNK -0.0938 6 H -0.4385 1.3308 0.3799 H 1 UNK 0.1452 7 H1 0.5170 0.6555 -0.8606 H 1 UNK 0.1452 8 H2 3.2301 -0.0286 0.1901 H 1 UNK 0.0663 9 H3 1.3254 -2.2824 0.6471 H 1 UNK 0.0536 10 H4 2.9738 -2.4049 -0.0332 H 1 UNK 0.0536 @BOND 1 1 2 2 2 2 3 am 3 2 4 1 4 4 5 2 5 3 6 1 6 3 7 1 7 4 8 1 8 5 9 1 9 5 10 1 @MOLECULE FDBF03011 17 17 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 0.0564 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 -0.0503 5 C1 1.5600 -0.3320 -0.9790 C.ar 1 UNK -0.0567 6 C2 2.6300 -1.2040 -1.1760 C.ar 1 UNK -0.0312 7 C3 3.5810 -1.3800 -0.1710 C.ar 1 UNK 0.1262 8 C4 3.4620 -0.6820 1.0320 C.ar 1 UNK -0.0312 9 C5 2.3920 0.1910 1.2280 C.ar 1 UNK -0.0567 10 C6 0.2740 1.3180 0.4370 C.3 1 UNK -0.0397 11 H 0.8560 -0.2029 -1.7225 H 1 UNK 0.0621 12 H1 2.7183 -1.7194 -2.0657 H 1 UNK 0.0640 13 H2 4.1653 -0.8118 1.7760 H 1 UNK 0.0640 14 H3 2.3040 0.7076 2.1170 H 1 UNK 0.0621 15 H4 -0.3469 1.3226 -0.4344 H 1 UNK 0.0278 16 H5 0.6469 2.3051 0.6145 H 1 UNK 0.0278 17 H6 -0.2988 0.9959 1.2814 H 1 UNK 0.0278 @BOND 1 3 2 2 2 6 5 ar 3 6 7 ar 4 5 4 ar 5 2 7 1 6 2 1 2 7 7 8 ar 8 4 10 1 9 4 9 ar 10 8 9 ar 11 5 11 1 12 6 12 1 13 8 13 1 14 9 14 1 15 10 15 1 16 10 16 1 17 10 17 1 @MOLECULE FDBF03012 20 20 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 0.0564 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 -0.0475 5 C1 1.5600 -0.3320 -0.9790 C.ar 1 UNK -0.0564 6 C2 2.6300 -1.2040 -1.1760 C.ar 1 UNK -0.0312 7 C3 3.5810 -1.3800 -0.1710 C.ar 1 UNK 0.1262 8 C4 3.4620 -0.6820 1.0320 C.ar 1 UNK -0.0312 9 C5 2.3920 0.1910 1.2280 C.ar 1 UNK -0.0564 10 C6 0.2740 1.3180 0.4370 C.3 1 UNK -0.0305 11 C7 0.2530 2.4730 -0.5840 C.3 1 UNK -0.0613 12 H 0.8560 -0.2029 -1.7225 H 1 UNK 0.0621 13 H1 2.7183 -1.7194 -2.0657 H 1 UNK 0.0640 14 H2 4.1653 -0.8118 1.7760 H 1 UNK 0.0640 15 H3 2.3040 0.7076 2.1170 H 1 UNK 0.0621 16 H4 -0.6385 0.7662 0.3484 H 1 UNK 0.0311 17 H5 0.3830 1.7491 1.4102 H 1 UNK 0.0311 18 H6 0.1447 2.0745 -1.5711 H 1 UNK 0.0233 19 H7 1.1688 3.0225 -0.5197 H 1 UNK 0.0233 20 H8 -0.5691 3.1235 -0.3698 H 1 UNK 0.0233 @BOND 1 3 2 2 2 6 5 ar 3 6 7 ar 4 5 4 ar 5 11 10 1 6 2 7 1 7 2 1 2 8 7 8 ar 9 4 10 1 10 4 9 ar 11 8 9 ar 12 5 12 1 13 6 13 1 14 8 14 1 15 9 15 1 16 10 16 1 17 10 17 1 18 11 18 1 19 11 19 1 20 11 20 1 @MOLECULE FDBF03013 19 20 0 0 0 SMALL GASTEIGER @ATOM 1 N -0.8390 -1.2560 -2.0600 N.ar 1 UNK -0.2549 2 C -0.6610 -1.6940 -0.7990 C.ar 1 UNK 0.0727 3 C1 0.5830 -1.5880 -0.1430 C.ar 1 UNK 0.0210 4 C2 1.6500 -1.0070 -0.8410 C.ar 1 UNK 0.0353 5 C3 1.4700 -0.5540 -2.1400 C.ar 1 UNK -0.0223 6 C4 0.2170 -0.7020 -2.6990 C.ar 1 UNK 0.0300 7 C5 0.7320 -2.0560 1.1740 C.ar 1 UNK -0.0508 8 C6 -0.3440 -2.6290 1.8440 C.ar 1 UNK -0.0610 9 C7 -1.5720 -2.7370 1.2040 C.ar 1 UNK -0.0597 10 C8 -1.7210 -2.2720 -0.1050 C.ar 1 UNK -0.0357 11 N1 2.9230 -0.8620 -0.2610 N.pl3 1 UNK -0.3574 12 H 2.2443 -0.1225 -2.6685 H 1 UNK 0.0651 13 H1 0.0766 -0.3690 -3.6657 H 1 UNK 0.0830 14 H2 1.6456 -1.9740 1.6469 H 1 UNK 0.0625 15 H3 -0.2306 -2.9718 2.8108 H 1 UNK 0.0618 16 H4 -2.3744 -3.1608 1.6955 H 1 UNK 0.0618 17 H5 -2.6388 -2.3590 -0.5688 H 1 UNK 0.0639 18 H6 3.6543 -0.4498 -0.7754 H 1 UNK 0.1423 19 H7 3.0829 -1.1727 0.6594 H 1 UNK 0.1423 @BOND 1 6 5 ar 2 6 1 ar 3 5 4 ar 4 1 2 ar 5 4 11 1 6 4 3 ar 7 2 3 ar 8 2 10 ar 9 3 7 ar 10 10 9 ar 11 7 8 ar 12 9 8 ar 13 5 12 1 14 6 13 1 15 7 14 1 16 8 15 1 17 9 16 1 18 10 17 1 19 11 18 1 20 11 19 1 @MOLECULE FDBF03014 30 31 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.6930 1.9540 0.5560 C.ar 1 UNK 0.0300 2 C1 -3.1430 1.5640 -0.7050 C.ar 1 UNK -0.0407 3 C2 -4.4830 1.2270 -0.8940 C.ar 1 UNK -0.0600 4 C3 -5.3740 1.2820 0.1780 C.ar 1 UNK -0.0616 5 C4 -4.9250 1.6720 1.4390 C.ar 1 UNK -0.0600 6 C5 -3.5840 2.0080 1.6280 C.ar 1 UNK -0.0407 7 C6 2.6550 3.4490 1.4940 C.3 1 UNK -0.0430 8 N 1.4570 2.7450 1.0370 N.4 1 UNK 0.2353 9 C7 0.6550 2.2970 2.1830 C.3 1 UNK -0.0160 10 C8 -0.5730 1.5100 1.7190 C.3 1 UNK 0.0525 11 N1 -1.3480 2.2910 0.7470 N.pl3 1 UNK -0.3198 12 C9 -0.5800 2.8690 -0.3590 C.3 1 UNK 0.0525 13 C10 0.6490 3.6120 0.1710 C.3 1 UNK -0.0160 14 H -2.4843 1.5248 -1.4985 H 1 UNK 0.0636 15 H1 -4.8155 0.9369 -1.8269 H 1 UNK 0.0618 16 H2 -6.3658 1.0339 0.0376 H 1 UNK 0.0618 17 H3 -5.5841 1.7121 2.2321 H 1 UNK 0.0618 18 H4 -3.2512 2.2966 2.5613 H 1 UNK 0.0636 19 H5 3.2263 3.7676 0.6472 H 1 UNK 0.0778 20 H6 3.2467 2.7920 2.0966 H 1 UNK 0.0778 21 H7 2.3684 4.3023 2.0724 H 1 UNK 0.0778 22 H8 1.7525 1.9285 0.5018 H 1 UNK 0.2032 23 H9 0.3328 3.1518 2.7401 H 1 UNK 0.0830 24 H10 1.2590 1.6580 2.7928 H 1 UNK 0.0830 25 H11 -0.2537 0.5966 1.2622 H 1 UNK 0.0516 26 H12 -1.1913 1.3022 2.5672 H 1 UNK 0.0516 27 H13 -0.2619 2.0850 -1.0141 H 1 UNK 0.0516 28 H14 -1.2018 3.5618 -0.8866 H 1 UNK 0.0516 29 H15 0.3272 4.4644 0.7321 H 1 UNK 0.0830 30 H16 1.2487 3.9149 -0.6618 H 1 UNK 0.0830 @BOND 1 3 2 ar 2 3 4 ar 3 2 1 ar 4 12 13 1 5 12 11 1 6 13 8 1 7 4 5 ar 8 1 11 1 9 1 6 ar 10 11 10 1 11 8 7 1 12 8 9 1 13 5 6 ar 14 10 9 1 15 2 14 1 16 3 15 1 17 4 16 1 18 5 17 1 19 6 18 1 20 7 19 1 21 7 20 1 22 7 21 1 23 8 22 1 24 9 23 1 25 9 24 1 26 10 25 1 27 10 26 1 28 12 27 1 29 12 28 1 30 13 29 1 31 13 30 1 @MOLECULE FDBF03015 30 31 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.6930 1.9540 0.5560 C.ar 1 UNK 0.0305 2 C1 -3.1430 1.5640 -0.7050 C.ar 1 UNK -0.0290 3 C2 -4.4830 1.2270 -0.8940 C.ar 1 UNK 0.0566 4 C3 -5.3740 1.2820 0.1780 C.ar 1 UNK -0.0500 5 C4 -4.9250 1.6720 1.4390 C.ar 1 UNK -0.0595 6 C5 -3.5840 2.0080 1.6280 C.ar 1 UNK -0.0406 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 0.4175 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.4 1 UNK 0.2292 12 C7 0.6550 2.2970 2.1830 C.3 1 UNK -0.0175 13 C8 -0.5730 1.5100 1.7190 C.3 1 UNK 0.0524 14 N1 -1.3480 2.2910 0.7470 N.pl3 1 UNK -0.3197 15 C9 -0.5800 2.8690 -0.3590 C.3 1 UNK 0.0524 16 C10 0.6490 3.6120 0.1710 C.3 1 UNK -0.0175 17 H -2.4843 1.5248 -1.4985 H 1 UNK 0.0641 18 H1 -6.3658 1.0339 0.0376 H 1 UNK 0.0623 19 H2 -5.5841 1.7121 2.2321 H 1 UNK 0.0618 20 H3 -3.2512 2.2966 2.5613 H 1 UNK 0.0636 21 H4 2.2678 3.2642 1.3738 H 1 UNK 0.2015 22 H5 1.7657 1.9317 0.5044 H 1 UNK 0.2015 23 H6 0.3328 3.1518 2.7401 H 1 UNK 0.0829 24 H7 1.2590 1.6580 2.7928 H 1 UNK 0.0829 25 H8 -0.2537 0.5966 1.2622 H 1 UNK 0.0516 26 H9 -1.1913 1.3022 2.5672 H 1 UNK 0.0516 27 H10 -0.2619 2.0850 -1.0141 H 1 UNK 0.0516 28 H11 -1.2018 3.5618 -0.8866 H 1 UNK 0.0516 29 H12 0.3272 4.4644 0.7321 H 1 UNK 0.0829 30 H13 1.2487 3.9149 -0.6618 H 1 UNK 0.0829 @BOND 1 9 8 1 2 10 8 1 3 7 8 1 4 8 3 1 5 3 2 ar 6 3 4 ar 7 2 1 ar 8 15 16 1 9 15 14 1 10 16 11 1 11 4 5 ar 12 1 14 1 13 1 6 ar 14 14 13 1 15 11 12 1 16 5 6 ar 17 13 12 1 18 2 17 1 19 4 18 1 20 5 19 1 21 6 20 1 22 11 21 1 23 11 22 1 24 12 23 1 25 12 24 1 26 13 25 1 27 13 26 1 28 15 27 1 29 15 28 1 30 16 29 1 31 16 30 1 @MOLECULE FDBF03016 20 20 0 0 0 SMALL GASTEIGER @ATOM 1 N 2.9230 -0.8620 -0.2610 N.pl3 1 UNK -0.3573 2 C 5.2470 -0.1110 -0.2050 C.ar 1 UNK 0.0795 3 C1 4.2260 -0.8480 -0.8060 C.ar 1 UNK 0.0387 4 C2 4.4860 -1.5850 -1.9620 C.ar 1 UNK -0.0402 5 C3 5.7650 -1.5850 -2.5170 C.ar 1 UNK -0.0600 6 C4 6.7860 -0.8480 -1.9150 C.ar 1 UNK -0.0609 7 C5 6.5270 -0.1110 -0.7600 C.ar 1 UNK -0.0460 8 O 4.0500 1.6300 0.8080 O.3 1 UNK -0.4644 9 C6 5.0040 0.6830 1.0250 C.2 1 UNK 0.3407 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 0.0820 12 H 2.2129 -1.3869 -0.6964 H 1 UNK 0.1423 13 H1 2.7249 -0.3469 0.5543 H 1 UNK 0.1423 14 H2 3.7310 -2.1305 -2.4065 H 1 UNK 0.0636 15 H3 5.9567 -2.1296 -3.3724 H 1 UNK 0.0618 16 H4 7.7331 -0.8485 -2.3249 H 1 UNK 0.0618 17 H5 7.2821 0.4344 -0.3157 H 1 UNK 0.0626 18 H6 2.9730 3.1610 1.6308 H 1 UNK 0.0661 19 H7 4.6044 2.9884 2.2322 H 1 UNK 0.0661 20 H8 3.3680 1.8552 2.7225 H 1 UNK 0.0661 @BOND 1 5 4 ar 2 5 6 ar 3 4 3 ar 4 6 7 ar 5 3 1 1 6 3 2 ar 7 7 2 ar 8 2 9 1 9 8 9 1 10 8 11 1 11 9 10 2 12 1 12 1 13 1 13 1 14 4 14 1 15 5 15 1 16 6 16 1 17 7 17 1 18 11 18 1 19 11 19 1 20 11 20 1 @MOLECULE FDBF03017 22 23 0 0 0 SMALL GASTEIGER @ATOM 1 N -0.8390 -1.2560 -2.0600 N.ar 1 UNK -0.2548 2 C -0.6610 -1.6940 -0.7990 C.ar 1 UNK 0.0732 3 C1 0.5830 -1.5880 -0.1430 C.ar 1 UNK 0.0210 4 C2 1.6500 -1.0070 -0.8410 C.ar 1 UNK 0.0353 5 C3 1.4700 -0.5540 -2.1400 C.ar 1 UNK -0.0223 6 C4 0.2170 -0.7020 -2.6990 C.ar 1 UNK 0.0300 7 C5 0.7320 -2.0560 1.1740 C.ar 1 UNK -0.0503 8 C6 -0.3440 -2.6290 1.8440 C.ar 1 UNK -0.0494 9 C7 -1.5720 -2.7370 1.2040 C.ar 1 UNK 0.0568 10 C8 -1.7210 -2.2720 -0.1050 C.ar 1 UNK -0.0241 11 N1 2.9230 -0.8620 -0.2610 N.pl3 1 UNK -0.3574 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 0.4175 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 2.2443 -0.1225 -2.6685 H 1 UNK 0.0651 17 H1 0.0766 -0.3690 -3.6657 H 1 UNK 0.0830 18 H2 1.6456 -1.9740 1.6469 H 1 UNK 0.0625 19 H3 -0.2306 -2.9718 2.8108 H 1 UNK 0.0623 20 H4 -2.6388 -2.3590 -0.5688 H 1 UNK 0.0644 21 H5 3.6543 -0.4498 -0.7754 H 1 UNK 0.1423 22 H6 3.0829 -1.1727 0.6594 H 1 UNK 0.1423 @BOND 1 6 5 ar 2 6 1 ar 3 5 4 ar 4 1 2 ar 5 4 11 1 6 4 3 ar 7 2 3 ar 8 2 10 ar 9 3 7 ar 10 10 9 ar 11 7 8 ar 12 9 8 ar 13 9 13 1 14 15 13 1 15 13 14 1 16 13 12 1 17 5 16 1 18 6 17 1 19 7 18 1 20 8 19 1 21 10 20 1 22 11 21 1 23 11 22 1 @MOLECULE FDBF03018 33 34 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.6930 1.9540 0.5560 C.ar 1 UNK 0.0305 2 C1 -3.1430 1.5640 -0.7050 C.ar 1 UNK -0.0290 3 C2 -4.4830 1.2270 -0.8940 C.ar 1 UNK 0.0566 4 C3 -5.3740 1.2820 0.1780 C.ar 1 UNK -0.0500 5 C4 -4.9250 1.6720 1.4390 C.ar 1 UNK -0.0595 6 C5 -3.5840 2.0080 1.6280 C.ar 1 UNK -0.0406 7 C6 2.6550 3.4490 1.4940 C.3 1 UNK -0.0430 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 0.4175 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.4 1 UNK 0.2353 13 C8 0.6550 2.2970 2.1830 C.3 1 UNK -0.0160 14 C9 -0.5730 1.5100 1.7190 C.3 1 UNK 0.0525 15 N1 -1.3480 2.2910 0.7470 N.pl3 1 UNK -0.3197 16 C10 -0.5800 2.8690 -0.3590 C.3 1 UNK 0.0525 17 C11 0.6490 3.6120 0.1710 C.3 1 UNK -0.0160 18 H -2.4843 1.5248 -1.4985 H 1 UNK 0.0641 19 H1 -6.3658 1.0339 0.0376 H 1 UNK 0.0623 20 H2 -5.5841 1.7121 2.2321 H 1 UNK 0.0618 21 H3 -3.2512 2.2966 2.5613 H 1 UNK 0.0636 22 H4 3.2263 3.7676 0.6472 H 1 UNK 0.0778 23 H5 3.2467 2.7920 2.0966 H 1 UNK 0.0778 24 H6 2.3684 4.3023 2.0724 H 1 UNK 0.0778 25 H7 1.7525 1.9285 0.5018 H 1 UNK 0.2032 26 H8 0.3328 3.1518 2.7401 H 1 UNK 0.0830 27 H9 1.2590 1.6580 2.7928 H 1 UNK 0.0830 28 H10 -0.2537 0.5966 1.2622 H 1 UNK 0.0516 29 H11 -1.1913 1.3022 2.5672 H 1 UNK 0.0516 30 H12 -0.2619 2.0850 -1.0141 H 1 UNK 0.0516 31 H13 -1.2018 3.5618 -0.8866 H 1 UNK 0.0516 32 H14 0.3272 4.4644 0.7321 H 1 UNK 0.0830 33 H15 1.2487 3.9149 -0.6618 H 1 UNK 0.0830 @BOND 1 10 9 1 2 11 9 1 3 8 9 1 4 9 3 1 5 3 2 ar 6 3 4 ar 7 2 1 ar 8 16 17 1 9 16 15 1 10 17 12 1 11 4 5 ar 12 1 15 1 13 1 6 ar 14 15 14 1 15 12 7 1 16 12 13 1 17 5 6 ar 18 14 13 1 19 2 18 1 20 4 19 1 21 5 20 1 22 6 21 1 23 7 22 1 24 7 23 1 25 7 24 1 26 12 25 1 27 13 26 1 28 13 27 1 29 14 28 1 30 14 29 1 31 16 30 1 32 16 31 1 33 17 32 1 34 17 33 1 @MOLECULE FDBF03019 23 23 0 0 0 SMALL GASTEIGER @ATOM 1 N 2.9230 -0.8620 -0.2610 N.pl3 1 UNK -0.3573 2 C 2.6550 3.4490 1.4940 C.3 1 UNK -0.0306 3 C1 5.2470 -0.1110 -0.2050 C.ar 1 UNK 0.0795 4 C2 4.2260 -0.8480 -0.8060 C.ar 1 UNK 0.0387 5 C3 4.4860 -1.5850 -1.9620 C.ar 1 UNK -0.0402 6 C4 5.7650 -1.5850 -2.5170 C.ar 1 UNK -0.0600 7 C5 6.7860 -0.8480 -1.9150 C.ar 1 UNK -0.0609 8 C6 6.5270 -0.1110 -0.7600 C.ar 1 UNK -0.0460 9 O 4.0500 1.6300 0.8080 O.3 1 UNK -0.4614 10 C7 5.0040 0.6830 1.0250 C.2 1 UNK 0.3410 11 O1 5.5970 0.4900 2.0750 O.2 1 UNK -0.2449 12 C8 3.7290 2.4600 1.9170 C.3 1 UNK 0.0900 13 H 2.2129 -1.3869 -0.6964 H 1 UNK 0.1423 14 H1 2.7249 -0.3469 0.5543 H 1 UNK 0.1423 15 H2 2.4051 4.0797 2.3215 H 1 UNK 0.0262 16 H3 1.7837 2.9152 1.1765 H 1 UNK 0.0262 17 H4 3.0202 4.0483 0.6863 H 1 UNK 0.0262 18 H5 3.7310 -2.1305 -2.4065 H 1 UNK 0.0636 19 H6 5.9567 -2.1296 -3.3724 H 1 UNK 0.0618 20 H7 7.7331 -0.8485 -2.3249 H 1 UNK 0.0618 21 H8 7.2821 0.4344 -0.3157 H 1 UNK 0.0626 22 H9 4.6024 2.9910 2.2334 H 1 UNK 0.0695 23 H10 3.3721 1.8607 2.7284 H 1 UNK 0.0695 @BOND 1 6 5 ar 2 6 7 ar 3 5 4 ar 4 7 8 ar 5 4 1 1 6 4 3 ar 7 8 3 ar 8 3 10 1 9 9 10 1 10 9 12 1 11 10 11 2 12 2 12 1 13 1 13 1 14 1 14 1 15 2 15 1 16 2 16 1 17 2 17 1 18 5 18 1 19 6 19 1 20 7 20 1 21 8 21 1 22 12 22 1 23 12 23 1 @MOLECULE FDBF03020 11 10 0 0 0 SMALL GASTEIGER @ATOM 1 S 1.1460 -2.2720 0.1240 S.3 1 UNK -0.0918 2 C 1.6810 -0.9350 -0.9040 C.2 1 UNK 0.1765 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 -0.0022 5 C2 -1.3520 -3.2400 0.7060 C.3 1 UNK -0.0558 6 H 2.2563 -0.1815 -0.4962 H 1 UNK 0.1153 7 H1 -0.9005 -2.2551 -1.1306 H 1 UNK 0.0378 8 H2 -0.9910 -1.1889 0.2533 H 1 UNK 0.0378 9 H3 -1.0217 -4.1974 0.3607 H 1 UNK 0.0238 10 H4 -2.4112 -3.1602 0.5767 H 1 UNK 0.0238 11 H5 -1.1101 -3.1318 1.7427 H 1 UNK 0.0238 @BOND 1 3 2 2 2 2 1 1 3 4 1 1 4 4 5 1 5 2 6 1 6 4 7 1 7 4 8 1 8 5 9 1 9 5 10 1 10 5 11 1 @MOLECULE FDBF03021 24 24 0 0 0 SMALL GASTEIGER @ATOM 1 N 3.1630 -0.7790 -0.1850 N.pl3 1 UNK -0.3304 2 C 4.3020 -0.5170 0.6990 C.3 1 UNK 0.0006 3 C1 3.2790 -1.9850 -1.0100 C.3 1 UNK 0.0006 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 0.2860 6 N1 -0.2840 0.1800 0.2140 N.ar 1 UNK -0.2621 7 N2 0.3250 1.4320 0.0410 N.ar 1 UNK -0.2893 8 C3 1.6810 1.2030 -0.1790 C.ar 1 UNK 0.0586 9 C4 2.0050 -0.0950 -0.0790 C.ar 1 UNK 0.1165 10 C5 -0.1220 2.5440 0.8740 C.3 1 UNK 0.0286 11 C6 2.6220 2.3310 -0.4420 C.3 1 UNK -0.0208 12 H 5.1108 -1.1685 0.4413 H 1 UNK 0.0428 13 H1 4.0130 -0.6916 1.7143 H 1 UNK 0.0428 14 H2 4.6139 0.5004 0.5869 H 1 UNK 0.0428 15 H3 2.4034 -2.0879 -1.6164 H 1 UNK 0.0428 16 H4 3.3772 -2.8421 -0.3770 H 1 UNK 0.0428 17 H5 4.1411 -1.9054 -1.6388 H 1 UNK 0.0428 18 H6 -1.2494 0.0169 0.3175 H 1 UNK 0.1902 19 H7 0.4344 3.4231 0.6239 H 1 UNK 0.0472 20 H8 0.0355 2.3034 1.9046 H 1 UNK 0.0472 21 H9 -1.1635 2.7207 0.7041 H 1 UNK 0.0472 22 H10 3.6101 1.9456 -0.5836 H 1 UNK 0.0293 23 H11 2.6168 3.0016 0.3918 H 1 UNK 0.0293 24 H12 2.3138 2.8546 -1.3228 H 1 UNK 0.0293 @BOND 1 3 1 1 2 11 8 1 3 1 9 1 4 1 2 1 5 8 9 ar 6 8 7 ar 7 9 5 ar 8 7 6 ar 9 7 10 1 10 5 6 ar 11 5 4 2 12 2 12 1 13 2 13 1 14 2 14 1 15 3 15 1 16 3 16 1 17 3 17 1 18 6 18 1 19 10 19 1 20 10 20 1 21 10 21 1 22 11 22 1 23 11 23 1 24 11 24 1 @MOLECULE FDBF03022 16 16 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.6350 -2.0090 0.3330 O.2 1 UNK -0.2664 2 C 0.7170 -0.7960 0.2140 C.ar 1 UNK 0.2649 3 N -0.2840 0.1800 0.2140 N.ar 1 UNK -0.2637 4 N1 0.3250 1.4320 0.0410 N.ar 1 UNK -0.2912 5 C1 1.6810 1.2030 -0.1790 C.ar 1 UNK 0.0375 6 C2 2.0050 -0.0950 -0.0790 C.ar 1 UNK 0.0246 7 C3 -0.1220 2.5440 0.8740 C.3 1 UNK 0.0285 8 C4 2.6220 2.3310 -0.4420 C.3 1 UNK -0.0226 9 H -1.2494 0.0169 0.3175 H 1 UNK 0.1901 10 H1 2.9406 -0.5181 -0.1820 H 1 UNK 0.0690 11 H2 -1.1911 2.5490 0.9186 H 1 UNK 0.0472 12 H3 0.2217 3.4657 0.4530 H 1 UNK 0.0472 13 H4 0.2757 2.4326 1.8611 H 1 UNK 0.0472 14 H5 2.0771 3.2515 -0.4675 H 1 UNK 0.0292 15 H6 3.1080 2.1780 -1.3829 H 1 UNK 0.0292 16 H7 3.3556 2.3722 0.3358 H 1 UNK 0.0292 @BOND 1 1 2 2 2 2 3 ar 3 2 6 ar 4 3 4 ar 5 4 5 ar 6 4 7 1 7 5 6 ar 8 5 8 1 9 3 9 1 10 6 10 1 11 7 11 1 12 7 12 1 13 7 13 1 14 8 14 1 15 8 15 1 16 8 16 1 @MOLECULE FDBF03023 18 19 0 0 0 SMALL GASTEIGER @ATOM 1 N 5.1760 -1.7980 -0.2210 N.ar 1 UNK -0.2571 2 N1 6.0970 -0.8340 -0.3000 N.ar 1 UNK -0.0673 3 N2 5.7120 0.4440 -0.2610 N.ar 1 UNK -0.1295 4 C 4.3790 0.3360 -0.1400 C.ar 1 UNK 0.1159 5 C1 4.0370 -1.0940 -0.1150 C.ar 1 UNK 0.0860 6 C2 2.7100 -1.5460 0.0040 C.ar 1 UNK -0.0313 7 C3 1.7780 -0.5120 0.0920 C.ar 1 UNK -0.0178 8 C4 2.0830 0.8630 0.0700 C.ar 1 UNK 0.1223 9 C5 3.4000 1.3420 -0.0470 C.ar 1 UNK 0.0093 10 O 1.0790 1.7930 0.1630 O.3 1 UNK -0.4950 11 C6 1.4700 3.1600 0.1330 C.3 1 UNK 0.0788 12 H 5.3001 -2.7745 -0.2365 H 1 UNK 0.1907 13 H1 2.4515 -2.5449 0.0242 H 1 UNK 0.0640 14 H2 0.7842 -0.7758 0.1804 H 1 UNK 0.0655 15 H3 3.6293 2.3481 -0.0633 H 1 UNK 0.0677 16 H4 0.6023 3.7810 0.2127 H 1 UNK 0.0660 17 H5 1.9732 3.3669 -0.7883 H 1 UNK 0.0660 18 H6 2.1287 3.3606 0.9520 H 1 UNK 0.0660 @BOND 1 2 3 ar 2 2 1 ar 3 3 4 ar 4 1 5 ar 5 4 5 ar 6 4 9 ar 7 5 6 ar 8 9 8 ar 9 6 7 ar 10 8 7 ar 11 8 10 1 12 11 10 1 13 1 12 1 14 6 13 1 15 7 14 1 16 9 15 1 17 11 16 1 18 11 17 1 19 11 18 1 @MOLECULE FDBF03024 21 21 0 0 0 SMALL GASTEIGER @ATOM 1 N -4.1650 0.1010 0.2650 N.4 1 UNK 0.2350 2 C -2.7230 0.2570 0.0310 C.3 1 UNK -0.0238 3 C1 -2.5630 1.7740 -0.0920 C.3 1 UNK -0.0051 4 C2 -3.9280 2.2880 -0.5360 C.3 1 UNK -0.0074 5 C3 -4.8000 1.0490 -0.6540 C.3 1 UNK -0.0317 6 C4 -1.8630 -0.3120 1.1530 C.3 1 UNK -0.0216 7 C5 -4.6420 -1.2580 0.0430 C.3 1 UNK -0.0429 8 H -4.3945 0.2874 1.2412 H 1 UNK 0.2033 9 H1 -2.3925 -0.2840 -0.8309 H 1 UNK 0.0848 10 H2 -2.2908 2.1998 0.8511 H 1 UNK 0.0321 11 H3 -1.7922 2.0389 -0.7853 H 1 UNK 0.0321 12 H4 -4.3300 2.9621 0.1912 H 1 UNK 0.0319 13 H5 -3.8720 2.8275 -1.4584 H 1 UNK 0.0319 14 H6 -4.7972 0.6723 -1.6555 H 1 UNK 0.0814 15 H7 -5.8270 1.2359 -0.4190 H 1 UNK 0.0814 16 H8 -2.1165 0.1680 2.0751 H 1 UNK 0.0284 17 H9 -0.8301 -0.1395 0.9332 H 1 UNK 0.0284 18 H10 -2.0386 -1.3640 1.2385 H 1 UNK 0.0284 19 H11 -4.4422 -1.5454 -0.9681 H 1 UNK 0.0778 20 H12 -5.6957 -1.3002 0.2242 H 1 UNK 0.0778 21 H13 -4.1384 -1.9262 0.7099 H 1 UNK 0.0778 @BOND 1 5 4 1 2 5 1 1 3 4 3 1 4 3 2 1 5 2 1 1 6 2 6 1 7 7 1 1 8 1 8 1 9 2 9 1 10 3 10 1 11 3 11 1 12 4 12 1 13 4 13 1 14 5 14 1 15 5 15 1 16 6 16 1 17 6 17 1 18 6 18 1 19 7 19 1 20 7 20 1 21 7 21 1 @MOLECULE FDBF03025 25 25 0 0 0 SMALL GASTEIGER @ATOM 1 N -4.1650 0.1010 0.2650 N.4 1 UNK 0.2363 2 C -2.7230 0.2570 0.0310 C.3 1 UNK -0.0051 3 C1 -2.5630 1.7740 -0.0920 C.3 1 UNK -0.0034 4 C2 -3.9280 2.2880 -0.5360 C.3 1 UNK -0.0074 5 C3 -4.8000 1.0490 -0.6540 C.3 1 UNK -0.0317 6 O -0.0120 -1.9820 -0.2720 O.2 1 UNK -0.2795 7 C4 0.3550 -0.9170 0.2190 C.2 1 UNK 0.2001 8 N1 -0.4740 -0.0480 0.9250 N.am 1 UNK -0.3125 9 C5 -1.8630 -0.3120 1.1530 C.3 1 UNK 0.0543 10 C6 -4.6420 -1.2580 0.0430 C.3 1 UNK -0.0428 11 H -4.3945 0.2874 1.2412 H 1 UNK 0.2034 12 H1 -2.3925 -0.2840 -0.8309 H 1 UNK 0.0867 13 H2 -2.2908 2.1998 0.8511 H 1 UNK 0.0322 14 H3 -1.7922 2.0389 -0.7853 H 1 UNK 0.0322 15 H4 -4.3300 2.9621 0.1912 H 1 UNK 0.0319 16 H5 -3.8720 2.8275 -1.4584 H 1 UNK 0.0319 17 H6 -4.7972 0.6723 -1.6555 H 1 UNK 0.0814 18 H7 -5.8270 1.2359 -0.4190 H 1 UNK 0.0814 19 H8 1.3443 -0.6481 0.1003 H 1 UNK 0.1251 20 H9 -0.0881 0.7840 1.2828 H 1 UNK 0.1486 21 H10 -2.0132 -1.3701 1.2057 H 1 UNK 0.0518 22 H11 -2.1507 0.1558 2.0713 H 1 UNK 0.0518 23 H12 -4.4422 -1.5454 -0.9681 H 1 UNK 0.0778 24 H13 -5.6957 -1.3002 0.2242 H 1 UNK 0.0778 25 H14 -4.1384 -1.9262 0.7099 H 1 UNK 0.0778 @BOND 1 5 4 1 2 5 1 1 3 4 3 1 4 6 7 2 5 3 2 1 6 2 1 1 7 2 9 1 8 10 1 1 9 7 8 am 10 8 9 1 11 1 11 1 12 2 12 1 13 3 13 1 14 3 14 1 15 4 15 1 16 4 16 1 17 5 17 1 18 5 18 1 19 7 19 1 20 8 20 1 21 9 21 1 22 9 22 1 23 10 23 1 24 10 24 1 25 10 25 1 @MOLECULE FDBF03026 25 25 0 0 0 SMALL GASTEIGER @ATOM 1 N -4.1650 0.1010 0.2650 N.4 1 UNK 0.2400 2 C -2.7230 0.2570 0.0310 C.3 1 UNK -0.0233 3 C1 -2.5630 1.7740 -0.0920 C.3 1 UNK -0.0051 4 C2 -3.9280 2.2880 -0.5360 C.3 1 UNK -0.0074 5 C3 -4.8000 1.0490 -0.6540 C.3 1 UNK -0.0312 6 C4 -6.1220 -1.3640 0.2460 C.2 1 UNK -0.0465 7 C5 -6.9840 -1.7410 -0.7060 C.2 1 UNK -0.0977 8 C6 -1.8630 -0.3120 1.1530 C.3 1 UNK -0.0216 9 C7 -4.6420 -1.2580 0.0430 C.3 1 UNK -0.0130 10 H -4.3945 0.2874 1.2412 H 1 UNK 0.2039 11 H1 -2.3925 -0.2840 -0.8309 H 1 UNK 0.0848 12 H2 -2.2908 2.1998 0.8511 H 1 UNK 0.0321 13 H3 -1.7922 2.0389 -0.7853 H 1 UNK 0.0321 14 H4 -4.3300 2.9621 0.1912 H 1 UNK 0.0319 15 H5 -3.8720 2.8275 -1.4584 H 1 UNK 0.0319 16 H6 -4.7972 0.6723 -1.6555 H 1 UNK 0.0815 17 H7 -5.8270 1.2359 -0.4190 H 1 UNK 0.0815 18 H8 -6.5007 -1.1320 1.1776 H 1 UNK 0.0619 19 H9 -6.6393 -1.9801 -1.6489 H 1 UNK 0.0534 20 H10 -7.9933 -1.7925 -0.4971 H 1 UNK 0.0534 21 H11 -2.1165 0.1680 2.0751 H 1 UNK 0.0284 22 H12 -0.8301 -0.1395 0.9332 H 1 UNK 0.0284 23 H13 -2.0386 -1.3640 1.2385 H 1 UNK 0.0284 24 H14 -4.4075 -1.5486 -0.9597 H 1 UNK 0.0861 25 H15 -4.1608 -1.9008 0.7502 H 1 UNK 0.0861 @BOND 1 7 6 2 2 5 4 1 3 5 1 1 4 4 3 1 5 3 2 1 6 2 1 1 7 2 8 1 8 9 6 1 9 9 1 1 10 1 10 1 11 2 11 1 12 3 12 1 13 3 13 1 14 4 14 1 15 4 15 1 16 5 16 1 17 5 17 1 18 6 18 1 19 7 19 1 20 7 20 1 21 8 21 1 22 8 22 1 23 8 23 1 24 9 24 1 25 9 25 1 @MOLECULE FDBF03027 14 15 0 0 0 SMALL GASTEIGER @ATOM 1 N 5.1760 -1.7980 -0.2210 N.ar 1 UNK -0.2571 2 N1 6.0970 -0.8340 -0.3000 N.ar 1 UNK -0.0673 3 N2 5.7120 0.4440 -0.2610 N.ar 1 UNK -0.1297 4 C 4.3790 0.3360 -0.1400 C.ar 1 UNK 0.1125 5 C1 4.0370 -1.0940 -0.1150 C.ar 1 UNK 0.0858 6 C2 2.7100 -1.5460 0.0040 C.ar 1 UNK -0.0347 7 C3 1.7780 -0.5120 0.0920 C.ar 1 UNK -0.0596 8 C4 2.0830 0.8630 0.0700 C.ar 1 UNK -0.0596 9 C5 3.4000 1.3420 -0.0470 C.ar 1 UNK -0.0324 10 H 5.3001 -2.7745 -0.2365 H 1 UNK 0.1907 11 H1 2.4515 -2.5449 0.0242 H 1 UNK 0.0639 12 H2 0.7842 -0.7758 0.1804 H 1 UNK 0.0618 13 H3 1.3112 1.5443 0.1424 H 1 UNK 0.0618 14 H4 3.6293 2.3481 -0.0633 H 1 UNK 0.0640 @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 1 10 1 12 6 11 1 13 7 12 1 14 8 13 1 15 9 14 1 @MOLECULE FDBF03028 15 15 0 0 0 SMALL GASTEIGER @ATOM 1 N -3.2110 -1.9110 0.3400 N.4 1 UNK 0.2304 2 O -4.1580 0.6360 -0.1110 O.2 1 UNK -0.2671 3 C -2.9390 0.4780 -0.0810 C.2 1 UNK 0.2883 4 N1 -2.0380 1.5130 -0.2620 N.am 1 UNK -0.1837 5 C1 -0.6760 1.3570 -0.2330 C.2 1 UNK 0.0204 6 C2 -0.1150 0.1560 -0.0190 C.2 1 UNK -0.0441 7 C3 -0.9980 -0.9820 0.1790 C.2 1 UNK -0.0262 8 C4 -2.3380 -0.8790 0.1590 C.3 1 UNK 0.0743 9 H -4.1675 -1.5622 0.2771 H 1 UNK 0.2005 10 H1 -3.0603 -2.3265 1.2593 H 1 UNK 0.2005 11 H2 -3.0581 -2.6161 -0.3810 H 1 UNK 0.2005 12 H3 -0.0698 2.1794 -0.3786 H 1 UNK 0.0802 13 H4 0.9107 0.0442 0.0042 H 1 UNK 0.0630 14 H5 -0.5772 -1.9101 0.3421 H 1 UNK 0.0633 15 H6 -1.7803 -1.7787 0.3154 H 1 UNK 0.0997 @BOND 1 1 8 1 2 2 3 2 3 3 4 1 4 3 8 1 5 4 5 2 6 5 6 1 7 6 7 2 8 7 8 1 9 1 9 1 10 1 10 1 11 1 11 1 12 5 12 1 13 6 13 1 14 7 14 1 15 8 15 1 @MOLECULE FDBF03029 17 17 0 0 0 SMALL GASTEIGER @ATOM 1 O 4.3770 0.6460 0.3980 O.3 1 UNK -0.4950 2 C 5.0270 1.3630 -0.6500 C.3 1 UNK 0.0788 3 C1 0.5000 -0.5950 -0.2980 C.ar 1 UNK -0.0199 4 C2 1.0950 -0.8880 0.9160 C.ar 1 UNK 0.1203 5 C3 2.4050 -0.4690 1.1510 C.ar 1 UNK 0.0215 6 C4 3.0990 0.2360 0.1680 C.ar 1 UNK 0.1236 7 C5 2.4840 0.5220 -1.0510 C.ar 1 UNK -0.0197 8 C6 1.1740 0.1030 -1.2860 C.ar 1 UNK -0.0549 9 O1 0.4350 -1.5770 1.8890 O.3 1 UNK -0.5066 10 H 6.0179 1.6243 -0.3421 H 1 UNK 0.0660 11 H1 4.4751 2.2532 -0.8688 H 1 UNK 0.0660 12 H2 5.0756 0.7493 -1.5252 H 1 UNK 0.0660 13 H3 -0.4693 -0.9040 -0.4715 H 1 UNK 0.0654 14 H4 2.8605 -0.6809 2.0525 H 1 UNK 0.0691 15 H5 2.9977 1.0432 -1.7786 H 1 UNK 0.0654 16 H6 0.7128 0.3108 -2.1855 H 1 UNK 0.0620 17 H7 -0.4451 -1.8644 1.7447 H 1 UNK 0.2921 @BOND 1 8 7 ar 2 8 3 ar 3 7 6 ar 4 2 1 1 5 3 4 ar 6 6 1 1 7 6 5 ar 8 4 5 ar 9 4 9 1 10 2 10 1 11 2 11 1 12 2 12 1 13 3 13 1 14 5 14 1 15 7 15 1 16 8 16 1 17 9 17 1 @MOLECULE FDBF03030 19 19 0 0 0 SMALL GASTEIGER @ATOM 1 O -1.1020 -2.1350 -1.0960 O.2 1 UNK -0.2956 2 C -0.8850 -1.0330 -0.5700 C.2 1 UNK 0.1537 3 O1 4.3770 0.6460 0.3980 O.3 1 UNK -0.4950 4 C1 5.0270 1.3630 -0.6500 C.3 1 UNK 0.0788 5 C2 0.5000 -0.5950 -0.2980 C.ar 1 UNK 0.0558 6 C3 1.0950 -0.8880 0.9160 C.ar 1 UNK 0.1305 7 C4 2.4050 -0.4690 1.1510 C.ar 1 UNK 0.0222 8 C5 3.0990 0.2360 0.1680 C.ar 1 UNK 0.1236 9 C6 2.4840 0.5220 -1.0510 C.ar 1 UNK -0.0191 10 C7 1.1740 0.1030 -1.2860 C.ar 1 UNK -0.0446 11 O2 0.4350 -1.5770 1.8890 O.3 1 UNK -0.5060 12 H -1.6759 -0.4186 -0.3209 H 1 UNK 0.1083 13 H1 6.0179 1.6243 -0.3421 H 1 UNK 0.0660 14 H2 4.4751 2.2532 -0.8688 H 1 UNK 0.0660 15 H3 5.0756 0.7493 -1.5252 H 1 UNK 0.0660 16 H4 2.8605 -0.6809 2.0525 H 1 UNK 0.0691 17 H5 2.9977 1.0432 -1.7786 H 1 UNK 0.0654 18 H6 0.7128 0.3108 -2.1855 H 1 UNK 0.0627 19 H7 -0.4451 -1.8644 1.7447 H 1 UNK 0.2922 @BOND 1 10 9 ar 2 10 5 ar 3 1 2 2 4 9 8 ar 5 4 3 1 6 2 5 1 7 5 6 ar 8 8 3 1 9 8 7 ar 10 6 7 ar 11 6 11 1 12 2 12 1 13 4 13 1 14 4 14 1 15 4 15 1 16 7 16 1 17 9 17 1 18 10 18 1 19 11 19 1 @MOLECULE FDBF03031 25 26 0 0 0 SMALL GASTEIGER @ATOM 1 O -1.1020 -2.1350 -1.0960 O.2 1 UNK -0.2865 2 C -0.8850 -1.0330 -0.5700 C.2 1 UNK 0.1966 3 C1 -2.0160 -0.1800 -0.2430 C.ar 1 UNK 0.0224 4 C2 -1.8030 1.0650 0.3480 C.ar 1 UNK -0.0509 5 C3 -2.8880 1.8830 0.6620 C.ar 1 UNK -0.0611 6 C4 -4.1870 1.4560 0.3850 C.ar 1 UNK -0.0617 7 C5 -4.4000 0.2110 -0.2060 C.ar 1 UNK -0.0611 8 C6 -3.3150 -0.6070 -0.5200 C.ar 1 UNK -0.0509 9 C7 0.5000 -0.5950 -0.2980 C.ar 1 UNK 0.0636 10 C8 1.0950 -0.8880 0.9160 C.ar 1 UNK 0.1277 11 C9 2.4050 -0.4690 1.1510 C.ar 1 UNK -0.0195 12 C10 3.0990 0.2360 0.1680 C.ar 1 UNK -0.0583 13 C11 2.4840 0.5220 -1.0510 C.ar 1 UNK -0.0609 14 C12 1.1740 0.1030 -1.2860 C.ar 1 UNK -0.0474 15 O1 0.4350 -1.5770 1.8890 O.3 1 UNK -0.5061 16 H -0.8422 1.3811 0.5531 H 1 UNK 0.0625 17 H1 -2.7300 2.8043 1.0993 H 1 UNK 0.0618 18 H2 -4.9899 2.0613 0.6174 H 1 UNK 0.0618 19 H3 -5.3608 -0.1051 -0.4111 H 1 UNK 0.0618 20 H4 -3.4730 -1.5283 -0.9573 H 1 UNK 0.0625 21 H5 2.8605 -0.6809 2.0525 H 1 UNK 0.0654 22 H6 4.0677 0.5462 0.3424 H 1 UNK 0.0619 23 H7 2.9977 1.0432 -1.7786 H 1 UNK 0.0618 24 H8 0.7128 0.3108 -2.1855 H 1 UNK 0.0626 25 H9 -0.4451 -1.8644 1.7447 H 1 UNK 0.2922 @BOND 1 14 13 ar 2 14 9 ar 3 1 2 2 4 13 12 ar 5 2 9 1 6 2 3 1 7 8 3 ar 8 8 7 ar 9 9 10 ar 10 3 4 ar 11 7 6 ar 12 12 11 ar 13 4 5 ar 14 6 5 ar 15 10 11 ar 16 10 15 1 17 4 16 1 18 5 17 1 19 6 18 1 20 7 19 1 21 8 20 1 22 11 21 1 23 12 22 1 24 13 23 1 25 14 24 1 26 15 25 1 @MOLECULE FDBF03032 22 23 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.1640 -1.1650 0.4810 C.3 1 UNK -0.0162 2 C1 2.7680 -1.1590 -0.1980 C.3 1 UNK 0.0160 3 C2 2.3500 0.2980 -0.0990 C.ar 1 UNK -0.0387 4 C3 3.2260 1.0360 0.6860 C.ar 1 UNK -0.0387 5 C4 4.3560 0.1790 1.2300 C.3 1 UNK 0.0160 6 C5 3.0290 2.4010 0.9030 C.ar 1 UNK -0.0581 7 C6 1.9230 3.0080 0.3000 C.ar 1 UNK -0.0615 8 C7 1.0390 2.2640 -0.4910 C.ar 1 UNK -0.0615 9 C8 1.2410 0.8950 -0.6990 C.ar 1 UNK -0.0581 10 N 5.2310 -1.2940 -0.5010 N.4 1 UNK 0.2212 11 H 4.2093 -1.9981 1.1509 H 1 UNK 0.0856 12 H1 2.8350 -1.4719 -1.2190 H 1 UNK 0.0368 13 H2 2.0721 -1.8307 0.2597 H 1 UNK 0.0368 14 H3 5.3089 0.6114 1.0065 H 1 UNK 0.0368 15 H4 4.3329 0.0760 2.2948 H 1 UNK 0.0368 16 H5 3.6798 2.9454 1.4905 H 1 UNK 0.0620 17 H6 1.7562 4.0168 0.4397 H 1 UNK 0.0618 18 H7 0.2282 2.7312 -0.9261 H 1 UNK 0.0618 19 H8 0.5892 0.3436 -1.2788 H 1 UNK 0.0620 20 H9 5.1972 -0.5042 -1.1455 H 1 UNK 0.1997 21 H10 5.1108 -2.1629 -1.0215 H 1 UNK 0.1997 22 H11 6.1325 -1.3053 -0.0240 H 1 UNK 0.1997 @BOND 1 9 8 ar 2 9 3 ar 3 10 1 1 4 8 7 ar 5 2 3 1 6 2 1 1 7 3 4 ar 8 7 6 ar 9 1 5 1 10 4 6 ar 11 4 5 1 12 1 11 1 13 2 12 1 14 2 13 1 15 5 14 1 16 5 15 1 17 6 16 1 18 7 17 1 19 8 18 1 20 9 19 1 21 10 20 1 22 10 21 1 23 10 22 1 @MOLECULE FDBF03033 25 26 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.1640 -1.1650 0.4810 C.3 1 UNK -0.0148 2 C1 2.7680 -1.1590 -0.1980 C.3 1 UNK 0.0160 3 C2 2.3500 0.2980 -0.0990 C.ar 1 UNK -0.0387 4 C3 3.2260 1.0360 0.6860 C.ar 1 UNK -0.0387 5 C4 4.3560 0.1790 1.2300 C.3 1 UNK 0.0160 6 C5 3.0290 2.4010 0.9030 C.ar 1 UNK -0.0581 7 C6 1.9230 3.0080 0.3000 C.ar 1 UNK -0.0615 8 C7 1.0390 2.2640 -0.4910 C.ar 1 UNK -0.0615 9 C8 1.2410 0.8950 -0.6990 C.ar 1 UNK -0.0581 10 C9 4.9960 -0.9020 -1.8820 C.3 1 UNK -0.0446 11 N 5.2310 -1.2940 -0.5010 N.4 1 UNK 0.2274 12 H 4.2093 -1.9981 1.1509 H 1 UNK 0.0857 13 H1 2.8350 -1.4719 -1.2190 H 1 UNK 0.0368 14 H2 2.0721 -1.8307 0.2597 H 1 UNK 0.0368 15 H3 5.3089 0.6114 1.0065 H 1 UNK 0.0368 16 H4 4.3329 0.0760 2.2948 H 1 UNK 0.0368 17 H5 3.6798 2.9454 1.4905 H 1 UNK 0.0620 18 H6 1.7562 4.0168 0.4397 H 1 UNK 0.0618 19 H7 0.2282 2.7312 -0.9261 H 1 UNK 0.0618 20 H8 0.5892 0.3436 -1.2788 H 1 UNK 0.0620 21 H9 5.8847 -1.0651 -2.4552 H 1 UNK 0.0777 22 H10 4.7331 0.1346 -1.9187 H 1 UNK 0.0777 23 H11 4.1973 -1.4871 -2.2879 H 1 UNK 0.0777 24 H12 6.0121 -0.7315 -0.1635 H 1 UNK 0.2014 25 H13 5.3736 -2.3021 -0.5631 H 1 UNK 0.2014 @BOND 1 10 11 1 2 9 8 ar 3 9 3 ar 4 11 1 1 5 8 7 ar 6 2 3 1 7 2 1 1 8 3 4 ar 9 7 6 ar 10 1 5 1 11 4 6 ar 12 4 5 1 13 1 12 1 14 2 13 1 15 2 14 1 16 5 15 1 17 5 16 1 18 6 17 1 19 7 18 1 20 8 19 1 21 9 20 1 22 10 21 1 23 10 22 1 24 10 23 1 25 11 24 1 26 11 25 1 @MOLECULE FDBF03035 14 14 0 0 0 SMALL GASTEIGER @ATOM 1 N 3.3680 -1.1970 -0.2380 N.ar 1 UNK -0.2030 2 C 2.7160 -0.0370 -0.0600 C.ar 1 UNK 0.1213 3 N1 3.2650 1.1600 0.1980 N.ar 1 UNK -0.2240 4 C1 4.6060 1.1260 0.2720 C.ar 1 UNK 0.1213 5 N2 5.3890 0.0460 0.1180 N.ar 1 UNK -0.2030 6 C2 4.7020 -1.0790 -0.1350 C.ar 1 UNK 0.2177 7 N3 5.4580 -2.2580 -0.3110 N.pl3 1 UNK -0.3165 8 C3 4.8620 -3.5280 -0.5860 C.3 1 UNK 0.0003 9 H 1.6868 -0.0692 -0.1286 H 1 UNK 0.1048 10 H1 5.0826 2.0204 0.4669 H 1 UNK 0.1048 11 H2 6.4385 -2.2033 -0.2413 H 1 UNK 0.1486 12 H3 3.7983 -3.4207 -0.6302 H 1 UNK 0.0426 13 H4 5.1189 -4.2181 0.1903 H 1 UNK 0.0426 14 H5 5.2227 -3.8957 -1.5239 H 1 UNK 0.0426 @BOND 1 8 7 1 2 7 6 1 3 1 6 ar 4 1 2 ar 5 6 5 ar 6 2 3 ar 7 5 4 ar 8 3 4 ar 9 2 9 1 10 4 10 1 11 7 11 1 12 8 12 1 13 8 13 1 14 8 14 1 @MOLECULE FDBF03037 18 18 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.5520 3.5790 0.7270 C.3 1 UNK 0.0299 2 C1 5.5430 4.6680 0.9850 C.2 1 UNK -0.0742 3 C2 5.5660 5.4070 2.1000 C.2 1 UNK -0.1012 4 N 3.3680 -1.1970 -0.2380 N.ar 1 UNK -0.2240 5 C3 2.7160 -0.0370 -0.0600 C.ar 1 UNK 0.1213 6 N1 3.2650 1.1600 0.1980 N.ar 1 UNK -0.2030 7 C4 4.6060 1.1260 0.2720 C.ar 1 UNK 0.2182 8 N2 5.3890 0.0460 0.1180 N.ar 1 UNK -0.2030 9 C5 4.7020 -1.0790 -0.1350 C.ar 1 UNK 0.1213 10 N3 5.2570 2.3490 0.5400 N.pl3 1 UNK -0.3099 11 H 3.8895 3.4903 1.5625 H 1 UNK 0.0506 12 H1 3.9808 3.8073 -0.1485 H 1 UNK 0.0506 13 H2 6.2515 4.8612 0.2600 H 1 UNK 0.0582 14 H3 4.8714 5.2393 2.8446 H 1 UNK 0.0532 15 H4 6.2783 6.1447 2.2155 H 1 UNK 0.0532 16 H5 1.6868 -0.0692 -0.1286 H 1 UNK 0.1048 17 H6 5.2549 -1.9409 -0.2634 H 1 UNK 0.1048 18 H7 6.2396 2.3557 0.6009 H 1 UNK 0.1492 @BOND 1 4 9 ar 2 4 5 ar 3 9 8 ar 4 5 6 ar 5 8 7 ar 6 6 7 ar 7 7 10 1 8 10 1 1 9 1 2 1 10 2 3 2 11 1 11 1 12 1 12 1 13 2 13 1 14 3 14 1 15 3 15 1 16 5 16 1 17 9 17 1 18 10 18 1 @MOLECULE FDBF03038 25 26 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.3060 -1.0870 -2.0290 O.2 1 UNK -0.2747 2 C 1.2680 -0.4250 -0.9900 C.2 1 UNK 0.2266 3 N 2.0110 0.7460 -0.8440 N.am 1 UNK -0.2559 4 C1 2.1040 1.5900 0.2570 C.2 1 UNK 0.2192 5 O1 2.7580 2.6330 0.2460 O.2 1 UNK -0.2754 6 C2 1.3050 1.1770 1.4660 C.3 1 UNK 0.0253 7 C3 1.0590 -0.3240 1.4860 C.3 1 UNK -0.0296 8 C4 0.3580 -0.7970 0.1920 C.3 1 UNK 0.0614 9 C5 -1.0620 -0.2210 0.0560 C.ar 1 UNK -0.0355 10 C6 -1.3910 0.5450 -1.0580 C.ar 1 UNK -0.0578 11 C7 -2.6780 1.0680 -1.1810 C.ar 1 UNK -0.0615 12 C8 -3.6290 0.8230 -0.1910 C.ar 1 UNK -0.0617 13 C9 -3.2920 0.0540 0.9230 C.ar 1 UNK -0.0615 14 C10 -2.0050 -0.4690 1.0470 C.ar 1 UNK -0.0578 15 H 2.5430 1.0117 -1.6286 H 1 UNK 0.1575 16 H1 0.3626 1.6835 1.4495 H 1 UNK 0.0359 17 H2 1.8623 1.4374 2.3415 H 1 UNK 0.0359 18 H3 1.9975 -0.8296 1.5785 H 1 UNK 0.0280 19 H4 0.4229 -0.5504 2.3161 H 1 UNK 0.0280 20 H5 0.2173 -1.8575 0.2152 H 1 UNK 0.0443 21 H6 -0.6860 0.7253 -1.7898 H 1 UNK 0.0620 22 H7 -2.9268 1.6368 -2.0054 H 1 UNK 0.0618 23 H8 -4.5812 1.2102 -0.2824 H 1 UNK 0.0618 24 H9 -3.9954 -0.1280 1.6559 H 1 UNK 0.0618 25 H10 -1.7538 -1.0376 1.8708 H 1 UNK 0.0620 @BOND 1 1 2 2 2 11 10 ar 3 11 12 ar 4 10 9 ar 5 2 3 am 6 2 8 1 7 3 4 am 8 12 13 ar 9 9 8 1 10 9 14 ar 11 8 7 1 12 5 4 2 13 4 6 1 14 13 14 ar 15 6 7 1 16 3 15 1 17 6 16 1 18 6 17 1 19 7 18 1 20 7 19 1 21 8 20 1 22 10 21 1 23 11 22 1 24 12 23 1 25 13 24 1 26 14 25 1 @MOLECULE FDBF03039 22 23 0 0 0 SMALL GASTEIGER @ATOM 1 N 1.7150 -1.3950 -0.2660 N.4 1 UNK 0.2209 2 C 0.3910 1.9280 -0.4080 C.3 1 UNK -0.0355 3 C1 0.0090 0.4280 -0.5930 C.3 1 UNK -0.0067 4 C2 1.0210 -0.2770 0.3580 C.3 1 UNK -0.0212 5 C3 1.9430 0.8840 0.8080 C.3 1 UNK 0.0022 6 C4 0.9100 1.9890 1.0330 C.3 1 UNK -0.0421 7 C5 2.7540 1.4670 -0.3630 C.3 1 UNK -0.0448 8 C6 1.6890 2.1920 -1.1970 C.3 1 UNK -0.0496 9 H 1.0380 -2.1107 -0.5303 H 1 UNK 0.1997 10 H1 2.3864 -1.7890 0.3931 H 1 UNK 0.1997 11 H2 2.2067 -1.0684 -1.0978 H 1 UNK 0.1997 12 H3 -0.4168 2.5767 -0.6754 H 1 UNK 0.0303 13 H4 0.1432 0.1138 -1.6070 H 1 UNK 0.0323 14 H5 -1.0156 0.2112 -0.3737 H 1 UNK 0.0323 15 H6 0.5522 -0.7597 1.1900 H 1 UNK 0.0853 16 H7 2.5939 0.5759 1.5994 H 1 UNK 0.0355 17 H8 0.1686 1.7333 1.7610 H 1 UNK 0.0273 18 H9 1.2447 2.9305 1.4156 H 1 UNK 0.0273 19 H10 3.4982 2.1509 -0.0119 H 1 UNK 0.0270 20 H11 3.2874 0.7229 -0.9169 H 1 UNK 0.0270 21 H12 1.8958 3.2401 -1.2575 H 1 UNK 0.0268 22 H13 1.6431 1.8512 -2.2102 H 1 UNK 0.0268 @BOND 1 8 2 1 2 8 7 1 3 3 2 1 4 3 4 1 5 2 6 1 6 7 5 1 7 1 4 1 8 4 5 1 9 5 6 1 10 1 9 1 11 1 10 1 12 1 11 1 13 2 12 1 14 3 13 1 15 3 14 1 16 4 15 1 17 5 16 1 18 6 17 1 19 6 18 1 20 7 19 1 21 7 20 1 22 8 21 1 23 8 22 1 @MOLECULE FDBF03040 28 29 0 0 0 SMALL GASTEIGER @ATOM 1 N 1.7150 -1.3950 -0.2660 N.4 1 UNK 0.2292 2 C 0.3910 1.9280 -0.4080 C.3 1 UNK -0.0355 3 C1 0.0090 0.4280 -0.5930 C.3 1 UNK -0.0066 4 C2 1.0210 -0.2770 0.3580 C.3 1 UNK -0.0195 5 C3 1.9430 0.8840 0.8080 C.3 1 UNK 0.0023 6 C4 0.9100 1.9890 1.0330 C.3 1 UNK -0.0421 7 C5 2.7540 1.4670 -0.3630 C.3 1 UNK -0.0448 8 C6 1.6890 2.1920 -1.1970 C.3 1 UNK -0.0496 9 C7 2.6540 -2.0080 0.6640 C.3 1 UNK -0.0363 10 C8 3.3550 -3.1970 0.0400 C.3 1 UNK -0.0245 11 H 2.2254 -1.0577 -1.0822 H 1 UNK 0.2016 12 H1 1.0253 -2.0942 -0.5412 H 1 UNK 0.2016 13 H2 -0.4168 2.5767 -0.6754 H 1 UNK 0.0303 14 H3 0.1432 0.1138 -1.6070 H 1 UNK 0.0323 15 H4 -1.0156 0.2112 -0.3737 H 1 UNK 0.0323 16 H5 0.5522 -0.7597 1.1900 H 1 UNK 0.0853 17 H6 2.5939 0.5759 1.5994 H 1 UNK 0.0355 18 H7 0.1686 1.7333 1.7610 H 1 UNK 0.0273 19 H8 1.2447 2.9305 1.4156 H 1 UNK 0.0273 20 H9 3.4982 2.1509 -0.0119 H 1 UNK 0.0270 21 H10 3.2874 0.7229 -0.9169 H 1 UNK 0.0270 22 H11 1.8958 3.2401 -1.2575 H 1 UNK 0.0268 23 H12 1.6431 1.8512 -2.2102 H 1 UNK 0.0268 24 H13 2.1207 -2.3348 1.5321 H 1 UNK 0.0811 25 H14 3.3937 -1.2799 0.9239 H 1 UNK 0.0811 26 H15 2.6309 -3.9380 -0.2274 H 1 UNK 0.0281 27 H16 4.0472 -3.6120 0.7425 H 1 UNK 0.0281 28 H17 3.8821 -2.8809 -0.8359 H 1 UNK 0.0281 @BOND 1 8 2 1 2 8 7 1 3 3 2 1 4 3 4 1 5 2 6 1 6 7 5 1 7 1 4 1 8 1 9 1 9 10 9 1 10 4 5 1 11 5 6 1 12 1 11 1 13 1 12 1 14 2 13 1 15 3 14 1 16 3 15 1 17 4 16 1 18 5 17 1 19 6 18 1 20 6 19 1 21 7 20 1 22 7 21 1 23 8 22 1 24 8 23 1 25 9 24 1 26 9 25 1 27 10 26 1 28 10 27 1 29 10 28 1 @MOLECULE FDBF03041 32 34 0 0 0 SMALL GASTEIGER @ATOM 1 N 1.7150 -1.3950 -0.2660 N.4 1 UNK 0.2214 2 C 0.3910 1.9280 -0.4080 C.3 1 UNK -0.0286 3 C1 0.0090 0.4280 -0.5930 C.3 1 UNK 0.0300 4 C2 1.0210 -0.2770 0.3580 C.3 1 UNK -0.0143 5 C3 1.9430 0.8840 0.8080 C.3 1 UNK 0.0028 6 C4 0.9100 1.9890 1.0330 C.3 1 UNK -0.0415 7 C5 2.7540 1.4670 -0.3630 C.3 1 UNK -0.0448 8 C6 1.6890 2.1920 -1.1970 C.3 1 UNK -0.0490 9 C7 -1.4250 0.0300 -0.2900 C.ar 1 UNK -0.0387 10 C8 -2.0100 -1.0340 -0.9740 C.ar 1 UNK -0.0581 11 C9 -3.3270 -1.4000 -0.6960 C.ar 1 UNK -0.0615 12 C10 -4.0570 -0.7010 0.2660 C.ar 1 UNK -0.0617 13 C11 -3.4690 0.3640 0.9490 C.ar 1 UNK -0.0615 14 C12 -2.1520 0.7300 0.6710 C.ar 1 UNK -0.0581 15 H 1.0380 -2.1107 -0.5303 H 1 UNK 0.1997 16 H1 2.3864 -1.7890 0.3931 H 1 UNK 0.1997 17 H2 2.2067 -1.0684 -1.0978 H 1 UNK 0.1997 18 H3 -0.4168 2.5767 -0.6754 H 1 UNK 0.0309 19 H4 0.0639 0.1529 -1.6256 H 1 UNK 0.0407 20 H5 0.5522 -0.7597 1.1900 H 1 UNK 0.0859 21 H6 2.5939 0.5759 1.5994 H 1 UNK 0.0356 22 H7 0.1686 1.7333 1.7610 H 1 UNK 0.0273 23 H8 1.2447 2.9305 1.4156 H 1 UNK 0.0273 24 H9 3.4982 2.1509 -0.0119 H 1 UNK 0.0270 25 H10 3.2874 0.7229 -0.9169 H 1 UNK 0.0270 26 H11 1.8958 3.2401 -1.2575 H 1 UNK 0.0268 27 H12 1.6431 1.8512 -2.2102 H 1 UNK 0.0268 28 H13 -1.4695 -1.5505 -1.6854 H 1 UNK 0.0620 29 H14 -3.7614 -2.1877 -1.2018 H 1 UNK 0.0618 30 H15 -5.0313 -0.9716 0.4722 H 1 UNK 0.0618 31 H16 -4.0088 0.8813 1.6604 H 1 UNK 0.0618 32 H17 -1.7168 1.5177 1.1761 H 1 UNK 0.0620 @BOND 1 8 2 1 2 8 7 1 3 10 11 ar 4 10 9 ar 5 11 12 ar 6 3 2 1 7 3 9 1 8 3 4 1 9 2 6 1 10 7 5 1 11 9 14 ar 12 1 4 1 13 12 13 ar 14 4 5 1 15 14 13 ar 16 5 6 1 17 1 15 1 18 1 16 1 19 1 17 1 20 2 18 1 21 3 19 1 22 4 20 1 23 5 21 1 24 6 22 1 25 6 23 1 26 7 24 1 27 7 25 1 28 8 26 1 29 8 27 1 30 10 28 1 31 11 29 1 32 12 30 1 33 13 31 1 34 14 32 1 @MOLECULE FDBF03042 23 23 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.5780 -0.4040 1.1720 C.3 1 UNK -0.0431 2 N -0.8070 0.0270 0.9870 N.4 1 UNK 0.2331 3 C1 -1.7270 -0.8910 1.6640 C.3 1 UNK -0.0316 4 C2 -3.1750 -0.4060 1.5370 C.3 1 UNK -0.0044 5 C3 -3.6340 -0.2120 0.0690 C.3 1 UNK 0.0082 6 C4 -2.5580 0.6330 -0.6610 C.3 1 UNK -0.0044 7 C5 -1.1280 0.1260 -0.4400 C.3 1 UNK -0.0316 8 O -4.6550 -2.3430 0.0450 O.co2 1 UNK -0.5495 9 C6 -3.7160 -1.5840 -0.5700 C.2 1 UNK 0.0452 10 O1 -3.0340 -1.9620 -1.5110 O.co2 1 UNK -0.5495 11 H 1.2335 0.2776 0.6714 H 1 UNK 0.0777 12 H1 0.7039 -1.3850 0.7636 H 1 UNK 0.0777 13 H2 0.8101 -0.4200 2.2164 H 1 UNK 0.0777 14 H3 -0.9157 0.9516 1.4039 H 1 UNK 0.2030 15 H4 -1.4661 -0.9476 2.7002 H 1 UNK 0.0814 16 H5 -1.6476 -1.8545 1.2055 H 1 UNK 0.0814 17 H6 -3.8158 -1.1270 2.0000 H 1 UNK 0.0323 18 H7 -3.2303 0.5503 2.0137 H 1 UNK 0.0323 19 H8 -4.5826 0.2800 0.0137 H 1 UNK 0.0364 20 H9 -2.7661 0.6128 -1.7104 H 1 UNK 0.0323 21 H10 -2.6071 1.6223 -0.2564 H 1 UNK 0.0323 22 H11 -0.4430 0.8045 -0.9041 H 1 UNK 0.0814 23 H12 -1.0480 -0.8503 -0.8704 H 1 UNK 0.0814 @BOND 1 10 9 ar 2 6 7 1 3 6 5 1 4 9 8 ar 5 9 5 1 6 7 2 1 7 5 4 1 8 2 1 1 9 2 3 1 10 4 3 1 11 1 11 1 12 1 12 1 13 1 13 1 14 2 14 1 15 3 15 1 16 3 16 1 17 4 17 1 18 4 18 1 19 5 19 1 20 6 20 1 21 6 21 1 22 7 22 1 23 7 23 1 @MOLECULE FDBF03043 30 31 0 0 0 SMALL GASTEIGER @ATOM 1 C -5.0180 0.4430 -0.0750 C.ar 1 UNK -0.0354 2 C1 -5.7270 0.8210 1.0620 C.ar 1 UNK -0.0577 3 C2 -6.9830 1.4140 0.9310 C.ar 1 UNK -0.0615 4 C3 -7.5250 1.6280 -0.3360 C.ar 1 UNK -0.0617 5 C4 -6.8110 1.2480 -1.4730 C.ar 1 UNK -0.0615 6 C5 -5.5560 0.6540 -1.3420 C.ar 1 UNK -0.0577 7 N -0.8070 0.0270 0.9870 N.4 1 UNK 0.2270 8 C6 -1.7270 -0.8910 1.6640 C.3 1 UNK -0.0325 9 C7 -3.1750 -0.4060 1.5370 C.3 1 UNK 0.0024 10 C8 -3.6340 -0.2120 0.0690 C.3 1 UNK 0.0446 11 C9 -2.5580 0.6330 -0.6610 C.3 1 UNK 0.0024 12 C10 -1.1280 0.1260 -0.4400 C.3 1 UNK -0.0325 13 O -4.6550 -2.3430 0.0450 O.co2 1 UNK -0.5489 14 C11 -3.7160 -1.5840 -0.5700 C.2 1 UNK 0.0526 15 O1 -3.0340 -1.9620 -1.5110 O.co2 1 UNK -0.5489 16 H -5.3246 0.6630 1.9991 H 1 UNK 0.0621 17 H1 -7.5112 1.6944 1.7720 H 1 UNK 0.0618 18 H2 -8.4538 2.0673 -0.4326 H 1 UNK 0.0618 19 H3 -7.2116 1.4065 -2.4108 H 1 UNK 0.0618 20 H4 -5.0273 0.3715 -2.1820 H 1 UNK 0.0621 21 H5 -0.8834 0.9511 1.4120 H 1 UNK 0.2013 22 H6 0.1432 -0.3308 1.0847 H 1 UNK 0.2013 23 H7 -1.4661 -0.9476 2.7002 H 1 UNK 0.0814 24 H8 -1.6476 -1.8545 1.2055 H 1 UNK 0.0814 25 H9 -3.8158 -1.1270 2.0000 H 1 UNK 0.0329 26 H10 -3.2303 0.5503 2.0137 H 1 UNK 0.0329 27 H11 -2.7661 0.6128 -1.7104 H 1 UNK 0.0329 28 H12 -2.6071 1.6223 -0.2564 H 1 UNK 0.0329 29 H13 -0.4430 0.8045 -0.9041 H 1 UNK 0.0814 30 H14 -1.0480 -0.8503 -0.8704 H 1 UNK 0.0814 @BOND 1 15 14 ar 2 5 6 ar 3 5 4 ar 4 6 1 ar 5 11 12 1 6 11 10 1 7 14 13 ar 8 14 10 1 9 12 7 1 10 4 3 ar 11 1 10 1 12 1 2 ar 13 10 9 1 14 3 2 ar 15 7 8 1 16 9 8 1 17 2 16 1 18 3 17 1 19 4 18 1 20 5 19 1 21 6 20 1 22 7 21 1 23 7 22 1 24 8 23 1 25 8 24 1 26 9 25 1 27 9 26 1 28 11 27 1 29 11 28 1 30 12 29 1 31 12 30 1 @MOLECULE FDBF03044 33 34 0 0 0 SMALL GASTEIGER @ATOM 1 C -5.0180 0.4430 -0.0750 C.ar 1 UNK -0.0354 2 C1 -5.7270 0.8210 1.0620 C.ar 1 UNK -0.0577 3 C2 -6.9830 1.4140 0.9310 C.ar 1 UNK -0.0615 4 C3 -7.5250 1.6280 -0.3360 C.ar 1 UNK -0.0617 5 C4 -6.8110 1.2480 -1.4730 C.ar 1 UNK -0.0615 6 C5 -5.5560 0.6540 -1.3420 C.ar 1 UNK -0.0577 7 C6 0.5780 -0.4040 1.1720 C.3 1 UNK -0.0431 8 N -0.8070 0.0270 0.9870 N.4 1 UNK 0.2331 9 C7 -1.7270 -0.8910 1.6640 C.3 1 UNK -0.0310 10 C8 -3.1750 -0.4060 1.5370 C.3 1 UNK 0.0024 11 C9 -3.6340 -0.2120 0.0690 C.3 1 UNK 0.0446 12 C10 -2.5580 0.6330 -0.6610 C.3 1 UNK 0.0024 13 C11 -1.1280 0.1260 -0.4400 C.3 1 UNK -0.0310 14 O -4.6550 -2.3430 0.0450 O.co2 1 UNK -0.5489 15 C12 -3.7160 -1.5840 -0.5700 C.2 1 UNK 0.0526 16 O1 -3.0340 -1.9620 -1.5110 O.co2 1 UNK -0.5489 17 H -5.3246 0.6630 1.9991 H 1 UNK 0.0621 18 H1 -7.5112 1.6944 1.7720 H 1 UNK 0.0618 19 H2 -8.4538 2.0673 -0.4326 H 1 UNK 0.0618 20 H3 -7.2116 1.4065 -2.4108 H 1 UNK 0.0618 21 H4 -5.0273 0.3715 -2.1820 H 1 UNK 0.0621 22 H5 1.2335 0.2776 0.6714 H 1 UNK 0.0777 23 H6 0.7039 -1.3850 0.7636 H 1 UNK 0.0777 24 H7 0.8101 -0.4200 2.2164 H 1 UNK 0.0777 25 H8 -0.9157 0.9516 1.4039 H 1 UNK 0.2030 26 H9 -1.4661 -0.9476 2.7002 H 1 UNK 0.0815 27 H10 -1.6476 -1.8545 1.2055 H 1 UNK 0.0815 28 H11 -3.8158 -1.1270 2.0000 H 1 UNK 0.0329 29 H12 -3.2303 0.5503 2.0137 H 1 UNK 0.0329 30 H13 -2.7661 0.6128 -1.7104 H 1 UNK 0.0329 31 H14 -2.6071 1.6223 -0.2564 H 1 UNK 0.0329 32 H15 -0.4430 0.8045 -0.9041 H 1 UNK 0.0815 33 H16 -1.0480 -0.8503 -0.8704 H 1 UNK 0.0815 @BOND 1 16 15 ar 2 5 6 ar 3 5 4 ar 4 6 1 ar 5 12 13 1 6 12 11 1 7 15 14 ar 8 15 11 1 9 13 8 1 10 4 3 ar 11 1 11 1 12 1 2 ar 13 11 10 1 14 3 2 ar 15 8 7 1 16 8 9 1 17 10 9 1 18 2 17 1 19 3 18 1 20 4 19 1 21 5 20 1 22 6 21 1 23 7 22 1 24 7 23 1 25 7 24 1 26 8 25 1 27 9 26 1 28 9 27 1 29 10 28 1 30 10 29 1 31 12 30 1 32 12 31 1 33 13 32 1 34 13 33 1 @MOLECULE FDBF03045 26 26 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.5340 0.5900 0.4900 C.3 1 UNK -0.0245 2 C1 0.5780 -0.4040 1.1720 C.3 1 UNK -0.0348 3 N -0.8070 0.0270 0.9870 N.4 1 UNK 0.2351 4 C2 -1.7270 -0.8910 1.6640 C.3 1 UNK -0.0313 5 C3 -3.1750 -0.4060 1.5370 C.3 1 UNK -0.0044 6 C4 -3.6340 -0.2120 0.0690 C.3 1 UNK 0.0082 7 C5 -2.5580 0.6330 -0.6610 C.3 1 UNK -0.0044 8 C6 -1.1280 0.1260 -0.4400 C.3 1 UNK -0.0313 9 O -4.6550 -2.3430 0.0450 O.co2 1 UNK -0.5495 10 C7 -3.7160 -1.5840 -0.5700 C.2 1 UNK 0.0452 11 O1 -3.0340 -1.9620 -1.5110 O.co2 1 UNK -0.5495 12 H 2.5443 0.2668 0.6305 H 1 UNK 0.0281 13 H1 1.4068 1.5607 0.9218 H 1 UNK 0.0281 14 H2 1.3158 0.6338 -0.5566 H 1 UNK 0.0281 15 H3 0.7989 -0.4472 2.2181 H 1 UNK 0.0812 16 H4 0.7062 -1.3717 0.7337 H 1 UNK 0.0812 17 H5 -0.9157 0.9516 1.4039 H 1 UNK 0.2033 18 H6 -1.4661 -0.9476 2.7002 H 1 UNK 0.0814 19 H7 -1.6476 -1.8545 1.2055 H 1 UNK 0.0814 20 H8 -3.8158 -1.1270 2.0000 H 1 UNK 0.0323 21 H9 -3.2303 0.5503 2.0137 H 1 UNK 0.0323 22 H10 -4.5826 0.2800 0.0137 H 1 UNK 0.0364 23 H11 -2.7661 0.6128 -1.7104 H 1 UNK 0.0323 24 H12 -2.6071 1.6223 -0.2564 H 1 UNK 0.0323 25 H13 -0.4430 0.8045 -0.9041 H 1 UNK 0.0814 26 H14 -1.0480 -0.8503 -0.8704 H 1 UNK 0.0814 @BOND 1 11 10 ar 2 7 8 1 3 7 6 1 4 10 9 ar 5 10 6 1 6 8 3 1 7 6 5 1 8 1 2 1 9 3 2 1 10 3 4 1 11 5 4 1 12 1 12 1 13 1 13 1 14 1 14 1 15 2 15 1 16 2 16 1 17 3 17 1 18 4 18 1 19 4 19 1 20 5 20 1 21 5 21 1 22 6 22 1 23 7 23 1 24 7 24 1 25 8 25 1 26 8 26 1 @MOLECULE FDBF03046 36 37 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.5340 0.5900 0.4900 C.3 1 UNK -0.0245 2 C1 -5.0180 0.4430 -0.0750 C.ar 1 UNK -0.0354 3 C2 -5.7270 0.8210 1.0620 C.ar 1 UNK -0.0577 4 C3 -6.9830 1.4140 0.9310 C.ar 1 UNK -0.0615 5 C4 -7.5250 1.6280 -0.3360 C.ar 1 UNK -0.0617 6 C5 -6.8110 1.2480 -1.4730 C.ar 1 UNK -0.0615 7 C6 -5.5560 0.6540 -1.3420 C.ar 1 UNK -0.0577 8 C7 0.5780 -0.4040 1.1720 C.3 1 UNK -0.0348 9 N -0.8070 0.0270 0.9870 N.4 1 UNK 0.2351 10 C8 -1.7270 -0.8910 1.6640 C.3 1 UNK -0.0307 11 C9 -3.1750 -0.4060 1.5370 C.3 1 UNK 0.0024 12 C10 -3.6340 -0.2120 0.0690 C.3 1 UNK 0.0446 13 C11 -2.5580 0.6330 -0.6610 C.3 1 UNK 0.0024 14 C12 -1.1280 0.1260 -0.4400 C.3 1 UNK -0.0307 15 O -4.6550 -2.3430 0.0450 O.co2 1 UNK -0.5489 16 C13 -3.7160 -1.5840 -0.5700 C.2 1 UNK 0.0526 17 O1 -3.0340 -1.9620 -1.5110 O.co2 1 UNK -0.5489 18 H 2.5443 0.2668 0.6305 H 1 UNK 0.0281 19 H1 1.4068 1.5607 0.9218 H 1 UNK 0.0281 20 H2 1.3158 0.6338 -0.5566 H 1 UNK 0.0281 21 H3 -5.3246 0.6630 1.9991 H 1 UNK 0.0621 22 H4 -7.5112 1.6944 1.7720 H 1 UNK 0.0618 23 H5 -8.4538 2.0673 -0.4326 H 1 UNK 0.0618 24 H6 -7.2116 1.4065 -2.4108 H 1 UNK 0.0618 25 H7 -5.0273 0.3715 -2.1820 H 1 UNK 0.0621 26 H8 0.7989 -0.4472 2.2181 H 1 UNK 0.0812 27 H9 0.7062 -1.3717 0.7337 H 1 UNK 0.0812 28 H10 -0.9157 0.9516 1.4039 H 1 UNK 0.2033 29 H11 -1.4661 -0.9476 2.7002 H 1 UNK 0.0815 30 H12 -1.6476 -1.8545 1.2055 H 1 UNK 0.0815 31 H13 -3.8158 -1.1270 2.0000 H 1 UNK 0.0329 32 H14 -3.2303 0.5503 2.0137 H 1 UNK 0.0329 33 H15 -2.7661 0.6128 -1.7104 H 1 UNK 0.0329 34 H16 -2.6071 1.6223 -0.2564 H 1 UNK 0.0329 35 H17 -0.4430 0.8045 -0.9041 H 1 UNK 0.0815 36 H18 -1.0480 -0.8503 -0.8704 H 1 UNK 0.0815 @BOND 1 17 16 ar 2 6 7 ar 3 6 5 ar 4 7 2 ar 5 13 14 1 6 13 12 1 7 16 15 ar 8 16 12 1 9 14 9 1 10 5 4 ar 11 2 12 1 12 2 3 ar 13 12 11 1 14 1 8 1 15 4 3 ar 16 9 8 1 17 9 10 1 18 11 10 1 19 1 18 1 20 1 19 1 21 1 20 1 22 3 21 1 23 4 22 1 24 5 23 1 25 6 24 1 26 7 25 1 27 8 26 1 28 8 27 1 29 9 28 1 30 10 29 1 31 10 30 1 32 11 31 1 33 11 32 1 34 13 33 1 35 13 34 1 36 14 35 1 37 14 36 1 @MOLECULE FDBF03047 20 20 0 0 0 SMALL GASTEIGER @ATOM 1 N -0.8070 0.0270 0.9870 N.4 1 UNK 0.2270 2 C -1.7270 -0.8910 1.6640 C.3 1 UNK -0.0331 3 C1 -3.1750 -0.4060 1.5370 C.3 1 UNK -0.0045 4 C2 -3.6340 -0.2120 0.0690 C.3 1 UNK 0.0082 5 C3 -2.5580 0.6330 -0.6610 C.3 1 UNK -0.0045 6 C4 -1.1280 0.1260 -0.4400 C.3 1 UNK -0.0331 7 O -4.6550 -2.3430 0.0450 O.co2 1 UNK -0.5495 8 C5 -3.7160 -1.5840 -0.5700 C.2 1 UNK 0.0452 9 O1 -3.0340 -1.9620 -1.5110 O.co2 1 UNK -0.5495 10 H 0.1472 -0.3177 1.0921 H 1 UNK 0.2013 11 H1 -0.8985 0.9516 1.4080 H 1 UNK 0.2013 12 H2 -1.4661 -0.9476 2.7002 H 1 UNK 0.0814 13 H3 -1.6476 -1.8545 1.2055 H 1 UNK 0.0814 14 H4 -3.2648 0.5305 2.0468 H 1 UNK 0.0323 15 H5 -3.7995 -1.1619 1.9654 H 1 UNK 0.0323 16 H6 -4.5826 0.2800 0.0137 H 1 UNK 0.0364 17 H7 -2.6191 1.6401 -0.3046 H 1 UNK 0.0323 18 H8 -2.7590 0.5605 -1.7094 H 1 UNK 0.0323 19 H9 -1.0293 -0.8414 -0.8864 H 1 UNK 0.0814 20 H10 -0.4517 0.8235 -0.8884 H 1 UNK 0.0814 @BOND 1 1 2 1 2 1 6 1 3 2 3 1 4 3 4 1 5 4 5 1 6 4 8 1 7 5 6 1 8 7 8 ar 9 8 9 ar 10 1 10 1 11 1 11 1 12 2 12 1 13 2 13 1 14 3 14 1 15 3 15 1 16 4 16 1 17 5 17 1 18 5 18 1 19 6 19 1 20 6 20 1 @MOLECULE FDBF03048 12 11 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.1340 0.2870 0.6080 C.3 1 UNK 0.0746 2 N 6.1870 -0.1180 -0.9860 N.1 1 UNK -0.1964 3 C1 5.2810 0.0600 -0.2840 C.1 1 UNK 0.0678 4 C2 2.8050 0.0500 -0.1010 C.3 1 UNK -0.0223 5 N1 1.6880 0.2870 0.7980 N.4 1 UNK 0.2192 6 H 4.1634 1.2975 0.9586 H 1 UNK 0.0471 7 H1 4.2041 -0.4060 1.4203 H 1 UNK 0.0471 8 H2 2.7679 -0.9620 -0.4466 H 1 UNK 0.0823 9 H3 2.7310 0.7292 -0.9245 H 1 UNK 0.0823 10 H4 1.7460 -0.3546 1.5888 H 1 UNK 0.1994 11 H5 0.8116 0.1335 0.2992 H 1 UNK 0.1994 12 H6 1.7224 1.2484 1.1369 H 1 UNK 0.1994 @BOND 1 2 3 3 2 3 1 1 3 4 1 1 4 4 5 1 5 1 6 1 6 1 7 1 7 4 8 1 8 4 9 1 9 5 10 1 10 5 11 1 11 5 12 1 @MOLECULE FDBF03049 42 46 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.5130 1.0870 1.3330 O.3 1 UNK -0.4851 2 C 0.2140 1.7240 1.0660 C.3 1 UNK 0.1362 3 C1 -0.7730 0.5980 0.7060 C.3 1 UNK 0.0514 4 C2 -1.9310 0.9160 -0.2420 C.3 1 UNK 0.0158 5 C3 -2.5110 -0.4480 -0.7270 C.3 1 UNK -0.0132 6 N -3.1300 -1.0880 0.4600 N.4 1 UNK 0.2357 7 C4 -2.2010 -1.3510 1.5650 C.3 1 UNK -0.0309 8 C5 -1.3590 -0.1180 1.9460 C.3 1 UNK 0.0012 9 C6 -1.4470 -1.3270 -1.4740 C.3 1 UNK 0.0162 10 C7 -0.0560 -1.2540 -0.9040 C.ar 1 UNK -0.0347 11 C8 0.2150 -0.3020 0.0590 C.ar 1 UNK 0.0081 12 C9 1.4860 -0.0310 0.5280 C.ar 1 UNK 0.1252 13 C10 2.5600 -0.7880 0.1200 C.ar 1 UNK -0.0196 14 C11 2.3150 -1.8020 -0.8190 C.ar 1 UNK -0.0580 15 C12 1.0220 -2.0220 -1.3430 C.ar 1 UNK -0.0579 16 C13 -1.5480 1.8870 -1.3600 C.3 1 UNK -0.0417 17 C14 -0.9100 3.1470 -0.7610 C.3 1 UNK -0.0229 18 C15 0.3830 2.8380 -0.0010 C.3 1 UNK 0.0928 19 O1 1.4080 2.5390 -0.9500 O.3 1 UNK -0.3881 20 C16 -3.9250 -2.2680 0.1380 C.3 1 UNK -0.0428 21 H -0.1887 2.2360 1.9149 H 1 UNK 0.0768 22 H1 -2.6996 1.4575 0.2689 H 1 UNK 0.0365 23 H2 -3.2600 -0.3097 -1.4786 H 1 UNK 0.0857 24 H3 -3.7758 -0.3764 0.8021 H 1 UNK 0.2033 25 H4 -1.5392 -2.1399 1.2744 H 1 UNK 0.0815 26 H5 -2.7861 -1.6173 2.4203 H 1 UNK 0.0815 27 H6 -1.9796 0.5709 2.4800 H 1 UNK 0.0327 28 H7 -0.5404 -0.4536 2.5478 H 1 UNK 0.0327 29 H8 -1.4062 -1.0054 -2.4937 H 1 UNK 0.0368 30 H9 -1.7647 -2.3428 -1.3642 H 1 UNK 0.0368 31 H10 3.5082 -0.6170 0.4898 H 1 UNK 0.0654 32 H11 3.0958 -2.3992 -1.1331 H 1 UNK 0.0619 33 H12 0.8742 -2.7549 -2.0544 H 1 UNK 0.0620 34 H13 -2.4250 2.1600 -1.9088 H 1 UNK 0.0271 35 H14 -0.8456 1.4129 -2.0133 H 1 UNK 0.0271 36 H15 -1.6068 3.5978 -0.0857 H 1 UNK 0.0291 37 H16 -0.6661 3.8059 -1.5680 H 1 UNK 0.0291 38 H17 0.6640 3.7028 0.5629 H 1 UNK 0.0630 39 H18 1.1554 1.7552 -1.4626 H 1 UNK 0.2099 40 H19 -3.2826 -3.0423 -0.2263 H 1 UNK 0.0778 41 H20 -4.6449 -2.0189 -0.6134 H 1 UNK 0.0778 42 H21 -4.4306 -2.6083 1.0175 H 1 UNK 0.0778 @BOND 1 1 2 1 2 1 12 1 3 2 3 1 4 2 18 1 5 3 4 1 6 3 8 1 7 3 11 1 8 4 5 1 9 4 16 1 10 5 6 1 11 5 9 1 12 6 7 1 13 6 20 1 14 7 8 1 15 9 10 1 16 10 11 ar 17 10 15 ar 18 11 12 ar 19 12 13 ar 20 13 14 ar 21 14 15 ar 22 16 17 1 23 17 18 1 24 18 19 1 25 2 21 1 26 4 22 1 27 5 23 1 28 6 24 1 29 7 25 1 30 7 26 1 31 8 27 1 32 8 28 1 33 9 29 1 34 9 30 1 35 13 31 1 36 14 32 1 37 15 33 1 38 16 34 1 39 16 35 1 40 17 36 1 41 17 37 1 42 18 38 1 43 19 39 1 44 20 40 1 45 20 41 1 46 20 42 1 @MOLECULE FDBF03050 28 30 0 0 0 SMALL GASTEIGER @ATOM 1 Cl 4.6770 -1.5660 0.4160 Cl 1 UNK -0.0835 2 C 3.3370 -0.6680 -0.1860 C.ar 1 UNK 0.0416 3 C1 2.1870 -0.5250 0.5920 C.ar 1 UNK -0.0306 4 C2 1.0690 0.1950 0.1230 C.ar 1 UNK 0.0511 5 C3 -0.2740 0.1500 0.8930 C.3 1 UNK 0.1143 6 O -0.0880 -0.5970 2.1300 O.3 1 UNK -0.3279 7 C4 -0.6080 0.2160 3.1850 C.3 1 UNK 0.0936 8 C5 -0.4260 1.6270 2.6910 C.3 1 UNK -0.0043 9 N -0.7860 1.4840 1.2840 N.4 1 UNK 0.2688 10 C6 -0.3690 2.6370 0.5080 C.3 1 UNK 0.0493 11 C7 -0.7100 2.4310 -0.9500 C.2 1 UNK 0.2625 12 O1 -1.6720 3.0020 -1.4660 O.2 1 UNK -0.2696 13 N1 0.1680 1.6510 -1.6750 N.am 1 UNK -0.2806 14 C8 1.1760 0.8200 -1.1410 C.ar 1 UNK 0.0447 15 C9 2.3120 0.6210 -1.9400 C.ar 1 UNK -0.0385 16 C10 3.3920 -0.1130 -1.4590 C.ar 1 UNK -0.0416 17 H 2.1543 -0.9550 1.5296 H 1 UNK 0.0638 18 H1 -0.9777 -0.3018 0.2255 H 1 UNK 0.1244 19 H2 -0.0605 0.0578 4.0906 H 1 UNK 0.0615 20 H3 -1.6294 -0.0100 3.4101 H 1 UNK 0.0615 21 H4 0.5861 1.9549 2.8053 H 1 UNK 0.0838 22 H5 -1.0043 2.3553 3.2202 H 1 UNK 0.0838 23 H6 -1.7884 1.4930 1.0955 H 1 UNK 0.2071 24 H7 0.6880 2.7686 0.6093 H 1 UNK 0.0914 25 H8 -0.8795 3.5056 0.8683 H 1 UNK 0.0914 26 H9 0.0833 1.6767 -2.6555 H 1 UNK 0.1550 27 H10 2.3469 1.0215 -2.8905 H 1 UNK 0.0637 28 H11 4.2308 -0.2448 -2.0455 H 1 UNK 0.0633 @BOND 1 1 2 1 2 2 3 ar 3 2 16 ar 4 3 4 ar 5 4 5 1 6 4 14 ar 7 5 6 1 8 5 9 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 15 11 13 am 16 13 14 1 17 14 15 ar 18 15 16 ar 19 3 17 1 20 5 18 1 21 7 19 1 22 7 20 1 23 8 21 1 24 8 22 1 25 9 23 1 26 10 24 1 27 10 25 1 28 13 26 1 29 15 27 1 30 16 28 1 @MOLECULE FDBF03051 20 21 0 0 0 SMALL GASTEIGER @ATOM 1 Br -0.7570 -4.4570 0.8210 Br 1 UNK -0.0503 2 C -1.2280 -2.6950 0.3250 C.ar 1 UNK 0.0186 3 C1 -0.3700 -1.6350 0.6130 C.ar 1 UNK -0.0374 4 C2 -0.7060 -0.3230 0.2400 C.ar 1 UNK 0.0149 5 C3 -1.9440 -0.0740 -0.3750 C.ar 1 UNK 0.0421 6 N -2.4200 1.2080 -0.7200 N.am 1 UNK -0.2834 7 C4 -2.0670 2.4060 -0.1370 C.2 1 UNK 0.2386 8 O -2.4400 3.4940 -0.5800 O.2 1 UNK -0.2734 9 C5 -1.2700 2.3180 1.1370 C.3 1 UNK 0.1161 10 N1 0.0860 1.9500 0.7940 N.2 1 UNK -0.2816 11 C6 0.3280 0.7440 0.4070 C.2 1 UNK 0.0316 12 C7 -2.7750 -1.1560 -0.7030 C.ar 1 UNK -0.0388 13 C8 -2.4220 -2.4580 -0.3480 C.ar 1 UNK -0.0460 14 H 0.5194 -1.8155 1.1043 H 1 UNK 0.0635 15 H1 -3.0735 1.2518 -1.4550 H 1 UNK 0.1549 16 H2 -1.6954 1.5764 1.7804 H 1 UNK 0.0604 17 H3 -1.2812 3.2585 1.6471 H 1 UNK 0.0604 18 H4 1.3078 0.4970 0.1970 H 1 UNK 0.0832 19 H5 -3.6565 -0.9868 -1.2122 H 1 UNK 0.0637 20 H6 -3.0463 -3.2449 -0.5845 H 1 UNK 0.0629 @BOND 1 1 2 1 2 2 3 ar 3 2 13 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 12 13 ar 15 3 14 1 16 6 15 1 17 9 16 1 18 9 17 1 19 11 18 1 20 12 19 1 21 13 20 1 @MOLECULE FDBF03052 5 4 0 0 0 SMALL GASTEIGER @ATOM 1 Cl -1.4160 -1.4670 0.5720 Cl 1 UNK -0.0870 2 C -0.5650 0.0030 -0.0020 C.3 1 UNK 0.1805 3 Cl1 -0.6400 0.0460 -1.7910 Cl 1 UNK -0.0870 4 Cl2 -1.4290 1.4350 0.6410 Cl 1 UNK -0.0870 5 H 0.4540 -0.0004 0.3243 H 1 UNK 0.0806 @BOND 1 1 2 1 2 2 3 1 3 2 4 1 4 2 5 1 @MOLECULE FDBF03053 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.8920 -0.0010 0.4900 C.3 1 UNK 0.2147 2 O 1.5920 1.1590 0.0460 O.3 1 UNK -0.5095 3 O1 1.5650 -1.1750 0.0440 O.3 1 UNK -0.5095 4 H -0.1015 0.0107 0.0929 H 1 UNK 0.1153 5 H1 0.8546 -0.0016 1.5593 H 1 UNK 0.1153 6 H2 1.1179 1.9368 -0.1738 H 1 UNK 0.2869 7 H3 1.2234 -2.0208 0.2583 H 1 UNK 0.2869 @BOND 1 1 2 1 2 1 3 1 3 1 4 1 4 1 5 1 5 2 6 1 6 3 7 1 @MOLECULE FDBF03054 11 10 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.8570 -1.5280 -0.2500 C.3 1 UNK 0.0668 2 O -3.7940 -3.7240 -0.6450 O.2 1 UNK -0.2994 3 C1 -2.8070 -3.0380 -0.3950 C.2 1 UNK 0.1373 4 O1 -1.0090 -1.0150 -2.3870 O.2 1 UNK -0.2795 5 C2 -0.6730 -0.8560 -1.2170 C.2 1 UNK 0.2003 6 N -1.4930 -1.0780 -0.1200 N.am 1 UNK -0.3112 7 H -3.4183 -1.2597 0.6206 H 1 UNK 0.0538 8 H1 -3.3321 -1.0760 -1.0955 H 1 UNK 0.0538 9 H2 -1.8978 -3.5118 -0.2776 H 1 UNK 0.1043 10 H3 0.2904 -0.5334 -1.0360 H 1 UNK 0.1251 11 H4 -1.1298 -0.9224 0.7817 H 1 UNK 0.1489 @BOND 1 4 5 2 2 5 6 am 3 2 3 2 4 3 1 1 5 1 6 1 6 1 7 1 7 1 8 1 8 3 9 1 9 5 10 1 10 6 11 1 @MOLECULE FDBF03055 22 22 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.7090 -1.5940 0.3550 O.3 1 UNK -0.3690 2 C 0.3670 -0.4380 -0.4220 C.3 1 UNK 0.0903 3 C1 1.2920 0.7620 -0.0620 C.3 1 UNK -0.0000 4 N 2.7110 0.3550 -0.2280 N.4 1 UNK 0.2383 5 C2 2.9910 -0.8590 0.5570 C.3 1 UNK -0.0078 6 C3 2.0600 -1.9820 0.1350 C.3 1 UNK 0.0878 7 C4 3.6540 1.4070 0.1600 C.3 1 UNK -0.0427 8 C5 0.9500 1.9740 -0.9460 C.3 1 UNK -0.0194 9 H -0.6495 -0.1696 -0.2232 H 1 UNK 0.0616 10 H1 0.4942 -0.6709 -1.4586 H 1 UNK 0.0616 11 H2 1.1376 1.0474 0.9576 H 1 UNK 0.0871 12 H3 2.8438 0.1717 -1.2226 H 1 UNK 0.2035 13 H4 2.8443 -0.6498 1.5960 H 1 UNK 0.0837 14 H5 4.0030 -1.1608 0.3847 H 1 UNK 0.0837 15 H6 2.2048 -2.1924 -0.9041 H 1 UNK 0.0613 16 H7 2.2757 -2.8566 0.7125 H 1 UNK 0.0613 17 H8 3.5390 1.6226 1.2017 H 1 UNK 0.0778 18 H9 3.4575 2.2904 -0.4109 H 1 UNK 0.0778 19 H10 4.6542 1.0763 -0.0275 H 1 UNK 0.0778 20 H11 1.0955 1.7176 -1.9746 H 1 UNK 0.0285 21 H12 1.5876 2.7940 -0.6892 H 1 UNK 0.0285 22 H13 -0.0709 2.2532 -0.7890 H 1 UNK 0.0285 @BOND 1 1 2 1 2 1 6 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 2 9 1 10 2 10 1 11 3 11 1 12 4 12 1 13 5 13 1 14 5 14 1 15 6 15 1 16 6 16 1 17 7 17 1 18 7 18 1 19 7 19 1 20 8 20 1 21 8 21 1 22 8 22 1 @MOLECULE FDBF03056 20 20 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.9140 1.5210 0.2000 C.3 1 UNK 0.1076 2 C1 2.9820 2.6730 -0.7460 C.2 1 UNK -0.0542 3 C2 3.1400 3.9450 -0.3650 C.2 1 UNK -0.0995 4 C3 0.7260 -1.2870 -0.4450 C.ar 1 UNK -0.0199 5 C4 1.6310 -0.4810 0.2390 C.ar 1 UNK 0.1210 6 C5 2.5220 -1.0560 1.1460 C.ar 1 UNK -0.0199 7 C6 2.5030 -2.4340 1.3640 C.ar 1 UNK -0.0583 8 C7 1.5930 -3.2360 0.6760 C.ar 1 UNK -0.0615 9 C8 0.7030 -2.6620 -0.2310 C.ar 1 UNK -0.0583 10 O 1.6580 0.8650 0.0350 O.3 1 UNK -0.4880 11 H 3.0054 1.8753 1.2055 H 1 UNK 0.0742 12 H1 3.7113 0.8366 -0.0022 H 1 UNK 0.0742 13 H2 2.9022 2.4760 -1.7559 H 1 UNK 0.0600 14 H3 3.2231 4.1770 0.6372 H 1 UNK 0.0533 15 H4 3.1789 4.6947 -1.0731 H 1 UNK 0.0533 16 H5 0.0670 -0.8620 -1.1159 H 1 UNK 0.0654 17 H6 3.1949 -0.4621 1.6555 H 1 UNK 0.0654 18 H7 3.1623 -2.8596 2.0343 H 1 UNK 0.0619 19 H8 1.5783 -4.2551 0.8383 H 1 UNK 0.0618 20 H9 0.0298 -3.2545 -0.7417 H 1 UNK 0.0619 @BOND 1 2 3 2 2 2 1 1 3 4 9 ar 4 4 5 ar 5 9 8 ar 6 10 1 1 7 10 5 1 8 5 6 ar 9 8 7 ar 10 6 7 ar 11 1 11 1 12 1 12 1 13 2 13 1 14 3 14 1 15 3 15 1 16 4 16 1 17 6 17 1 18 7 18 1 19 8 19 1 20 9 20 1 @MOLECULE FDBF03057 21 21 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.1530 -0.7350 -1.3370 O.3 1 UNK -0.4860 2 O1 1.6580 0.8650 0.0350 O.3 1 UNK -0.5033 3 C -2.4690 -0.3600 -1.8490 C.3 1 UNK 0.0783 4 O2 -2.0780 0.3010 -3.0560 O.3 1 UNK -0.3917 5 C1 -1.4050 -1.3960 -1.4950 C.3 1 UNK 0.1127 6 C2 0.7260 -1.2870 -0.4450 C.ar 1 UNK 0.1618 7 C3 1.6310 -0.4810 0.2390 C.ar 1 UNK 0.1584 8 C4 2.5220 -1.0560 1.1460 C.ar 1 UNK -0.0165 9 C5 2.5030 -2.4340 1.3640 C.ar 1 UNK -0.0581 10 C6 1.5930 -3.2360 0.6760 C.ar 1 UNK -0.0581 11 C7 0.7030 -2.6620 -0.2310 C.ar 1 UNK -0.0163 12 H 1.0630 1.2588 -0.5723 H 1 UNK 0.2923 13 H1 -3.4114 -0.8458 -1.9930 H 1 UNK 0.0591 14 H2 -2.5640 0.3523 -1.0562 H 1 UNK 0.0591 15 H3 -1.9941 -0.3511 -3.7692 H 1 UNK 0.2095 16 H4 -1.3328 -2.1196 -2.2800 H 1 UNK 0.0720 17 H5 -1.6705 -1.8926 -0.5852 H 1 UNK 0.0720 18 H6 3.1949 -0.4621 1.6555 H 1 UNK 0.0655 19 H7 3.1623 -2.8596 2.0343 H 1 UNK 0.0619 20 H8 1.5783 -4.2551 0.8383 H 1 UNK 0.0619 21 H9 0.0298 -3.2545 -0.7417 H 1 UNK 0.0655 @BOND 1 4 3 1 2 3 5 1 3 5 1 1 4 1 6 1 5 6 11 ar 6 6 7 ar 7 11 10 ar 8 2 7 1 9 7 8 ar 10 10 9 ar 11 8 9 ar 12 2 12 1 13 3 13 1 14 3 14 1 15 4 15 1 16 5 16 1 17 5 17 1 18 8 18 1 19 9 19 1 20 10 20 1 21 11 21 1 @MOLECULE FDBF03058 21 21 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.9140 1.5210 0.2000 C.3 1 UNK 0.1077 2 C1 2.9820 2.6730 -0.7460 C.2 1 UNK -0.0542 3 C2 3.1400 3.9450 -0.3650 C.2 1 UNK -0.0995 4 O -0.1530 -0.7350 -1.3370 O.3 1 UNK -0.5033 5 O1 1.6580 0.8650 0.0350 O.3 1 UNK -0.4843 6 C3 0.7260 -1.2870 -0.4450 C.ar 1 UNK 0.1585 7 C4 1.6310 -0.4810 0.2390 C.ar 1 UNK 0.1621 8 C5 2.5220 -1.0560 1.1460 C.ar 1 UNK -0.0163 9 C6 2.5030 -2.4340 1.3640 C.ar 1 UNK -0.0581 10 C7 1.5930 -3.2360 0.6760 C.ar 1 UNK -0.0581 11 C8 0.7030 -2.6620 -0.2310 C.ar 1 UNK -0.0165 12 H 3.0054 1.8753 1.2055 H 1 UNK 0.0742 13 H1 3.7113 0.8366 -0.0022 H 1 UNK 0.0742 14 H2 2.9022 2.4760 -1.7559 H 1 UNK 0.0600 15 H3 3.2231 4.1770 0.6372 H 1 UNK 0.0533 16 H4 3.1789 4.6947 -1.0731 H 1 UNK 0.0533 17 H5 -0.7606 -1.2816 -1.7953 H 1 UNK 0.2923 18 H6 3.1949 -0.4621 1.6555 H 1 UNK 0.0655 19 H7 3.1623 -2.8596 2.0343 H 1 UNK 0.0619 20 H8 1.5783 -4.2551 0.8383 H 1 UNK 0.0619 21 H9 0.0298 -3.2545 -0.7417 H 1 UNK 0.0655 @BOND 1 4 6 1 2 2 3 2 3 2 1 1 4 6 11 ar 5 6 7 ar 6 11 10 ar 7 5 1 1 8 5 7 1 9 7 8 ar 10 10 9 ar 11 8 9 ar 12 1 12 1 13 1 13 1 14 2 14 1 15 3 15 1 16 3 16 1 17 4 17 1 18 8 18 1 19 9 19 1 20 10 20 1 21 11 21 1 @MOLECULE FDBF03059 24 24 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.1530 -0.7350 -1.3370 O.3 1 UNK -0.4858 2 O1 1.6580 0.8650 0.0350 O.3 1 UNK -0.5033 3 C -2.6650 0.7020 -0.7640 C.3 1 UNK -0.0357 4 C1 -2.4690 -0.3600 -1.8490 C.3 1 UNK 0.0864 5 O2 -2.0780 0.3010 -3.0560 O.3 1 UNK -0.3887 6 C2 -1.4050 -1.3960 -1.4950 C.3 1 UNK 0.1153 7 C3 0.7260 -1.2870 -0.4450 C.ar 1 UNK 0.1618 8 C4 1.6310 -0.4810 0.2390 C.ar 1 UNK 0.1584 9 C5 2.5220 -1.0560 1.1460 C.ar 1 UNK -0.0165 10 C6 2.5030 -2.4340 1.3640 C.ar 1 UNK -0.0581 11 C7 1.5930 -3.2360 0.6760 C.ar 1 UNK -0.0581 12 C8 0.7030 -2.6620 -0.2310 C.ar 1 UNK -0.0163 13 H 1.0630 1.2588 -0.5723 H 1 UNK 0.2923 14 H1 -3.4206 1.3933 -1.0739 H 1 UNK 0.0256 15 H2 -1.7452 1.2256 -0.6071 H 1 UNK 0.0256 16 H3 -2.9663 0.2293 0.1474 H 1 UNK 0.0256 17 H4 -3.3953 -0.8848 -1.9556 H 1 UNK 0.0624 18 H5 -1.2364 0.7620 -2.9141 H 1 UNK 0.2099 19 H6 -1.3328 -2.1196 -2.2800 H 1 UNK 0.0722 20 H7 -1.6705 -1.8926 -0.5852 H 1 UNK 0.0722 21 H8 3.1949 -0.4621 1.6555 H 1 UNK 0.0655 22 H9 3.1623 -2.8596 2.0343 H 1 UNK 0.0619 23 H10 1.5783 -4.2551 0.8383 H 1 UNK 0.0619 24 H11 0.0298 -3.2545 -0.7417 H 1 UNK 0.0655 @BOND 1 5 4 1 2 4 6 1 3 4 3 1 4 6 1 1 5 1 7 1 6 7 12 ar 7 7 8 ar 8 12 11 ar 9 2 8 1 10 8 9 ar 11 11 10 ar 12 9 10 ar 13 2 13 1 14 3 14 1 15 3 15 1 16 3 16 1 17 4 17 1 18 5 18 1 19 6 19 1 20 6 20 1 21 9 21 1 22 10 22 1 23 11 23 1 24 12 24 1 @MOLECULE FDBF03060 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 N 1.7320 -0.4930 1.0880 N.ar 1 UNK -0.2406 2 C 1.7360 0.6260 0.3480 C.ar 1 UNK 0.1162 3 N1 2.3190 0.8220 -0.8440 N.ar 1 UNK -0.2437 4 C1 2.9720 -0.2540 -1.3320 C.ar 1 UNK 0.0310 5 C2 3.0480 -1.4660 -0.6770 C.ar 1 UNK -0.0225 6 C3 2.4030 -1.5280 0.5420 C.ar 1 UNK 0.0414 7 C4 2.4300 -2.7980 1.3240 C.3 1 UNK -0.0223 8 H 1.2294 1.4334 0.7436 H 1 UNK 0.1047 9 H1 3.4410 -0.1650 -2.2470 H 1 UNK 0.0830 10 H2 3.5541 -2.2737 -1.0726 H 1 UNK 0.0650 11 H3 1.8845 -2.6675 2.2352 H 1 UNK 0.0292 12 H4 3.4435 -3.0568 1.5490 H 1 UNK 0.0292 13 H5 1.9813 -3.5807 0.7487 H 1 UNK 0.0292 @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 2 8 1 9 4 9 1 10 5 10 1 11 7 11 1 12 7 12 1 13 7 13 1 @MOLECULE FDBF03061 16 16 0 0 0 SMALL GASTEIGER @ATOM 1 N 1.3890 -0.4700 1.4030 N.ar 1 UNK -0.2406 2 C 1.4720 0.6450 0.6620 C.ar 1 UNK 0.1165 3 N1 2.1890 0.8390 -0.4550 N.ar 1 UNK -0.2406 4 C1 2.9020 -0.2340 -0.8570 C.ar 1 UNK 0.0416 5 C2 2.9090 -1.4420 -0.1900 C.ar 1 UNK -0.0196 6 C3 2.1270 -1.5030 0.9450 C.ar 1 UNK 0.0416 7 C4 2.0710 -2.7680 1.7320 C.3 1 UNK -0.0222 8 C5 3.7170 -0.0720 -2.0960 C.3 1 UNK -0.0222 9 H 0.9174 1.4508 0.9909 H 1 UNK 0.1047 10 H1 3.4634 -2.2479 -0.5190 H 1 UNK 0.0653 11 H2 1.4218 -2.6368 2.5724 H 1 UNK 0.0293 12 H3 3.0530 -3.0181 2.0755 H 1 UNK 0.0293 13 H4 1.6980 -3.5570 1.1129 H 1 UNK 0.0293 14 H5 3.5931 0.9201 -2.4773 H 1 UNK 0.0293 15 H6 3.3936 -0.7795 -2.8307 H 1 UNK 0.0293 16 H7 4.7489 -0.2404 -1.8687 H 1 UNK 0.0293 @BOND 1 1 2 ar 2 1 6 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 2 9 1 10 5 10 1 11 7 11 1 12 7 12 1 13 7 13 1 14 8 14 1 15 8 15 1 16 8 16 1 @MOLECULE FDBF03063 22 22 0 0 0 SMALL GASTEIGER @ATOM 1 C 7.1790 -12.6650 -0.7870 C.3 1 UNK -0.0507 2 C1 8.5430 -12.0110 -0.4720 C.3 1 UNK -0.0266 3 C2 9.2660 -12.8160 0.6280 C.3 1 UNK 0.0583 4 C3 9.6730 -14.1990 0.0700 C.3 1 UNK -0.0266 5 C4 8.5740 -14.7800 -0.8510 C.3 1 UNK -0.0507 6 C5 7.1940 -14.1840 -0.5090 C.3 1 UNK -0.0529 7 O 10.4150 -12.1160 1.1190 O.3 1 UNK -0.3798 8 C6 10.0140 -10.9050 1.7680 C.3 1 UNK 0.0368 9 H 6.4271 -12.2087 -0.1777 H 1 UNK 0.0266 10 H1 6.9721 -12.5190 -1.8266 H 1 UNK 0.0266 11 H2 8.3865 -11.0080 -0.1337 H 1 UNK 0.0290 12 H3 9.1441 -12.0028 -1.3572 H 1 UNK 0.0290 13 H4 8.5943 -12.9463 1.4506 H 1 UNK 0.0596 14 H5 10.5786 -14.0958 -0.4905 H 1 UNK 0.0290 15 H6 9.8113 -14.8678 0.8937 H 1 UNK 0.0290 16 H7 8.8122 -14.5495 -1.8684 H 1 UNK 0.0266 17 H8 8.5330 -15.8394 -0.7062 H 1 UNK 0.0266 18 H9 6.9829 -14.3550 0.5259 H 1 UNK 0.0265 19 H10 6.4518 -14.6555 -1.1187 H 1 UNK 0.0265 20 H11 10.8797 -10.3910 2.1304 H 1 UNK 0.0524 21 H12 9.3676 -11.1372 2.5884 H 1 UNK 0.0524 22 H13 9.4950 -10.2815 1.0704 H 1 UNK 0.0524 @BOND 1 5 6 1 2 5 4 1 3 1 6 1 4 1 2 1 5 2 3 1 6 4 3 1 7 3 7 1 8 7 8 1 9 1 9 1 10 1 10 1 11 2 11 1 12 2 12 1 13 3 13 1 14 4 14 1 15 4 15 1 16 5 16 1 17 5 17 1 18 6 18 1 19 6 19 1 20 8 20 1 21 8 21 1 22 8 22 1 @MOLECULE FDBF03064 25 25 0 0 0 SMALL GASTEIGER @ATOM 1 C 7.1790 -12.6650 -0.7870 C.3 1 UNK -0.0415 2 C1 8.5430 -12.0110 -0.4720 C.3 1 UNK -0.0240 3 C2 9.2660 -12.8160 0.6280 C.3 1 UNK 0.0586 4 C3 9.6730 -14.1990 0.0700 C.3 1 UNK -0.0266 5 C4 8.5740 -14.7800 -0.8510 C.3 1 UNK -0.0505 6 C5 7.1940 -14.1840 -0.5090 C.3 1 UNK -0.0503 7 C6 6.0750 -12.0210 0.0730 C.3 1 UNK -0.0623 8 O 10.4150 -12.1160 1.1190 O.3 1 UNK -0.3798 9 C7 10.0140 -10.9050 1.7680 C.3 1 UNK 0.0368 10 H 6.9848 -12.5078 -1.8274 H 1 UNK 0.0299 11 H1 8.3865 -11.0080 -0.1337 H 1 UNK 0.0293 12 H2 9.1441 -12.0028 -1.3572 H 1 UNK 0.0293 13 H3 8.5943 -12.9463 1.4506 H 1 UNK 0.0596 14 H4 10.5786 -14.0958 -0.4905 H 1 UNK 0.0290 15 H5 9.8113 -14.8678 0.8937 H 1 UNK 0.0290 16 H6 8.8122 -14.5495 -1.8684 H 1 UNK 0.0266 17 H7 8.5330 -15.8394 -0.7062 H 1 UNK 0.0266 18 H8 6.9829 -14.3550 0.5259 H 1 UNK 0.0268 19 H9 6.4518 -14.6555 -1.1187 H 1 UNK 0.0268 20 H10 6.2863 -12.1884 1.1085 H 1 UNK 0.0232 21 H11 5.1301 -12.4584 -0.1735 H 1 UNK 0.0232 22 H12 6.0418 -10.9688 -0.1186 H 1 UNK 0.0232 23 H13 10.8797 -10.3910 2.1304 H 1 UNK 0.0524 24 H14 9.3676 -11.1372 2.5884 H 1 UNK 0.0524 25 H15 9.4950 -10.2815 1.0704 H 1 UNK 0.0524 @BOND 1 5 6 1 2 5 4 1 3 1 6 1 4 1 2 1 5 1 7 1 6 2 3 1 7 4 3 1 8 3 8 1 9 8 9 1 10 1 10 1 11 2 11 1 12 2 12 1 13 3 13 1 14 4 14 1 15 4 15 1 16 5 16 1 17 5 17 1 18 6 18 1 19 6 19 1 20 7 20 1 21 7 21 1 22 7 22 1 23 9 23 1 24 9 24 1 25 9 25 1 @MOLECULE FDBF03065 23 23 0 0 0 SMALL GASTEIGER @ATOM 1 C 7.1790 -12.6650 -0.7870 C.3 1 UNK -0.0506 2 C1 8.5430 -12.0110 -0.4720 C.3 1 UNK -0.0242 3 C2 9.2660 -12.8160 0.6280 C.3 1 UNK 0.0841 4 C3 9.6730 -14.1990 0.0700 C.3 1 UNK 0.0813 5 C4 8.5740 -14.7800 -0.8510 C.3 1 UNK -0.0244 6 C5 7.1940 -14.1840 -0.5090 C.3 1 UNK -0.0506 7 O 10.9110 -14.0950 -0.6460 O.3 1 UNK -0.3892 8 O1 10.4150 -12.1160 1.1190 O.3 1 UNK -0.3772 9 C6 10.0140 -10.9050 1.7680 C.3 1 UNK 0.0369 10 H 6.4271 -12.2087 -0.1777 H 1 UNK 0.0266 11 H1 6.9721 -12.5190 -1.8266 H 1 UNK 0.0266 12 H2 8.3865 -11.0080 -0.1337 H 1 UNK 0.0291 13 H3 9.1441 -12.0028 -1.3572 H 1 UNK 0.0291 14 H4 8.5943 -12.9463 1.4506 H 1 UNK 0.0621 15 H5 9.7973 -14.8661 0.8973 H 1 UNK 0.0619 16 H6 8.8122 -14.5495 -1.8684 H 1 UNK 0.0291 17 H7 8.5330 -15.8394 -0.7062 H 1 UNK 0.0291 18 H8 6.9829 -14.3550 0.5259 H 1 UNK 0.0266 19 H9 6.4518 -14.6555 -1.1187 H 1 UNK 0.0266 20 H10 10.8006 -13.4906 -1.3966 H 1 UNK 0.2099 21 H11 10.8797 -10.3910 2.1304 H 1 UNK 0.0524 22 H12 9.3676 -11.1372 2.5884 H 1 UNK 0.0524 23 H13 9.4950 -10.2815 1.0704 H 1 UNK 0.0524 @BOND 1 5 6 1 2 5 4 1 3 1 6 1 4 1 2 1 5 7 4 1 6 2 3 1 7 4 3 1 8 3 8 1 9 8 9 1 10 1 10 1 11 1 11 1 12 2 12 1 13 2 13 1 14 3 14 1 15 4 15 1 16 5 16 1 17 5 17 1 18 6 18 1 19 6 19 1 20 7 20 1 21 9 21 1 22 9 22 1 23 9 23 1 @MOLECULE FDBF03066 31 31 0 0 0 SMALL GASTEIGER @ATOM 1 C 5.8740 -10.5430 -0.3150 C.3 1 UNK -0.0557 2 C1 5.3690 -10.4480 -1.7690 C.3 1 UNK -0.0653 3 C2 7.1790 -12.6650 -0.7870 C.3 1 UNK -0.0387 4 C3 8.5430 -12.0110 -0.4720 C.3 1 UNK -0.0238 5 C4 9.2660 -12.8160 0.6280 C.3 1 UNK 0.0586 6 C5 9.6730 -14.1990 0.0700 C.3 1 UNK -0.0266 7 C6 8.5740 -14.7800 -0.8510 C.3 1 UNK -0.0505 8 C7 7.1940 -14.1840 -0.5090 C.3 1 UNK -0.0500 9 C8 6.0750 -12.0210 0.0730 C.3 1 UNK -0.0504 10 O 10.4150 -12.1160 1.1190 O.3 1 UNK -0.3798 11 C9 10.0140 -10.9050 1.7680 C.3 1 UNK 0.0368 12 H 5.1546 -10.0984 0.3405 H 1 UNK 0.0263 13 H1 6.8070 -10.0259 -0.2308 H 1 UNK 0.0263 14 H2 4.4359 -10.9642 -1.8569 H 1 UNK 0.0230 15 H3 6.0866 -10.8939 -2.4256 H 1 UNK 0.0230 16 H4 5.2342 -9.4200 -2.0333 H 1 UNK 0.0230 17 H5 6.9848 -12.5078 -1.8274 H 1 UNK 0.0302 18 H6 8.3865 -11.0080 -0.1337 H 1 UNK 0.0293 19 H7 9.1441 -12.0028 -1.3572 H 1 UNK 0.0293 20 H8 8.5943 -12.9463 1.4506 H 1 UNK 0.0596 21 H9 10.5786 -14.0958 -0.4905 H 1 UNK 0.0290 22 H10 9.8113 -14.8678 0.8937 H 1 UNK 0.0290 23 H11 8.8122 -14.5495 -1.8684 H 1 UNK 0.0266 24 H12 8.5330 -15.8394 -0.7062 H 1 UNK 0.0266 25 H13 6.9829 -14.3550 0.5259 H 1 UNK 0.0268 26 H14 6.4518 -14.6555 -1.1187 H 1 UNK 0.0268 27 H15 6.3548 -12.0784 1.1042 H 1 UNK 0.0268 28 H16 5.1586 -12.5477 -0.0932 H 1 UNK 0.0268 29 H17 10.8797 -10.3910 2.1304 H 1 UNK 0.0524 30 H18 9.3676 -11.1372 2.5884 H 1 UNK 0.0524 31 H19 9.4950 -10.2815 1.0704 H 1 UNK 0.0524 @BOND 1 2 1 1 2 7 8 1 3 7 6 1 4 3 8 1 5 3 4 1 6 3 9 1 7 4 5 1 8 1 9 1 9 6 5 1 10 5 10 1 11 10 11 1 12 1 12 1 13 1 13 1 14 2 14 1 15 2 15 1 16 2 16 1 17 3 17 1 18 4 18 1 19 4 19 1 20 5 20 1 21 6 21 1 22 6 22 1 23 7 23 1 24 7 24 1 25 8 25 1 26 8 26 1 27 9 27 1 28 9 28 1 29 11 29 1 30 11 30 1 31 11 31 1 @MOLECULE FDBF03067 26 26 0 0 0 SMALL GASTEIGER @ATOM 1 C 7.1790 -12.6650 -0.7870 C.3 1 UNK -0.0414 2 C1 8.5430 -12.0110 -0.4720 C.3 1 UNK -0.0216 3 C2 9.2660 -12.8160 0.6280 C.3 1 UNK 0.0844 4 C3 9.6730 -14.1990 0.0700 C.3 1 UNK 0.0813 5 C4 8.5740 -14.7800 -0.8510 C.3 1 UNK -0.0242 6 C5 7.1940 -14.1840 -0.5090 C.3 1 UNK -0.0480 7 C6 6.0750 -12.0210 0.0730 C.3 1 UNK -0.0623 8 O 10.9110 -14.0950 -0.6460 O.3 1 UNK -0.3892 9 O1 10.4150 -12.1160 1.1190 O.3 1 UNK -0.3772 10 C7 10.0140 -10.9050 1.7680 C.3 1 UNK 0.0369 11 H 6.9848 -12.5078 -1.8274 H 1 UNK 0.0299 12 H1 8.3865 -11.0080 -0.1337 H 1 UNK 0.0294 13 H2 9.1441 -12.0028 -1.3572 H 1 UNK 0.0294 14 H3 8.5943 -12.9463 1.4506 H 1 UNK 0.0622 15 H4 9.7973 -14.8661 0.8973 H 1 UNK 0.0619 16 H5 8.8122 -14.5495 -1.8684 H 1 UNK 0.0291 17 H6 8.5330 -15.8394 -0.7062 H 1 UNK 0.0291 18 H7 6.9829 -14.3550 0.5259 H 1 UNK 0.0269 19 H8 6.4518 -14.6555 -1.1187 H 1 UNK 0.0269 20 H9 6.2863 -12.1884 1.1085 H 1 UNK 0.0232 21 H10 5.1301 -12.4584 -0.1735 H 1 UNK 0.0232 22 H11 6.0418 -10.9688 -0.1186 H 1 UNK 0.0232 23 H12 10.8006 -13.4906 -1.3966 H 1 UNK 0.2099 24 H13 10.8797 -10.3910 2.1304 H 1 UNK 0.0524 25 H14 9.3676 -11.1372 2.5884 H 1 UNK 0.0524 26 H15 9.4950 -10.2815 1.0704 H 1 UNK 0.0524 @BOND 1 5 6 1 2 5 4 1 3 1 6 1 4 1 2 1 5 1 7 1 6 8 4 1 7 2 3 1 8 4 3 1 9 3 9 1 10 9 10 1 11 1 11 1 12 2 12 1 13 2 13 1 14 3 14 1 15 4 15 1 16 5 16 1 17 5 17 1 18 6 18 1 19 6 19 1 20 7 20 1 21 7 21 1 22 7 22 1 23 8 23 1 24 10 24 1 25 10 25 1 26 10 26 1 @MOLECULE FDBF03068 25 25 0 0 0 SMALL GASTEIGER @ATOM 1 C 11.3830 -15.3930 -1.0310 C.3 1 UNK 0.0368 2 C1 7.1790 -12.6650 -0.7870 C.3 1 UNK -0.0437 3 C2 8.5430 -12.0110 -0.4720 C.3 1 UNK -0.0481 4 C3 9.2660 -12.8160 0.6280 C.3 1 UNK -0.0264 5 C4 9.6730 -14.1990 0.0700 C.3 1 UNK 0.0584 6 C5 8.5740 -14.7800 -0.8510 C.3 1 UNK -0.0264 7 C6 7.1940 -14.1840 -0.5090 C.3 1 UNK -0.0481 8 C7 6.0750 -12.0210 0.0730 C.3 1 UNK -0.0624 9 O 10.9110 -14.0950 -0.6460 O.3 1 UNK -0.3798 10 H 12.3060 -15.2935 -1.5630 H 1 UNK 0.0524 11 H1 10.6574 -15.8641 -1.6607 H 1 UNK 0.0524 12 H2 11.5378 -15.9900 -0.1567 H 1 UNK 0.0524 13 H3 6.9848 -12.5078 -1.8274 H 1 UNK 0.0298 14 H4 8.3865 -11.0080 -0.1337 H 1 UNK 0.0269 15 H5 9.1441 -12.0028 -1.3572 H 1 UNK 0.0269 16 H6 8.6104 -12.9472 1.4634 H 1 UNK 0.0290 17 H7 10.1410 -12.2860 0.9415 H 1 UNK 0.0290 18 H8 9.7973 -14.8661 0.8973 H 1 UNK 0.0596 19 H9 8.8122 -14.5495 -1.8684 H 1 UNK 0.0290 20 H10 8.5330 -15.8394 -0.7062 H 1 UNK 0.0290 21 H11 6.9829 -14.3550 0.5259 H 1 UNK 0.0269 22 H12 6.4518 -14.6555 -1.1187 H 1 UNK 0.0269 23 H13 6.2863 -12.1884 1.1085 H 1 UNK 0.0232 24 H14 5.1301 -12.4584 -0.1735 H 1 UNK 0.0232 25 H15 6.0418 -10.9688 -0.1186 H 1 UNK 0.0232 @BOND 1 1 9 1 2 6 7 1 3 6 5 1 4 2 7 1 5 2 3 1 6 2 8 1 7 9 5 1 8 3 4 1 9 5 4 1 10 1 10 1 11 1 11 1 12 1 12 1 13 2 13 1 14 3 14 1 15 3 15 1 16 4 16 1 17 4 17 1 18 5 18 1 19 6 19 1 20 6 20 1 21 7 21 1 22 7 22 1 23 8 23 1 24 8 24 1 25 8 25 1 @MOLECULE FDBF03069 26 26 0 0 0 SMALL GASTEIGER @ATOM 1 C 11.3830 -15.3930 -1.0310 C.3 1 UNK 0.0369 2 C1 7.1790 -12.6650 -0.7870 C.3 1 UNK -0.0506 3 C2 8.5430 -12.0110 -0.4720 C.3 1 UNK -0.0242 4 C3 9.2660 -12.8160 0.6280 C.3 1 UNK 0.0844 5 C4 9.6730 -14.1990 0.0700 C.3 1 UNK 0.0844 6 C5 8.5740 -14.7800 -0.8510 C.3 1 UNK -0.0242 7 C6 7.1940 -14.1840 -0.5090 C.3 1 UNK -0.0506 8 O 10.9110 -14.0950 -0.6460 O.3 1 UNK -0.3772 9 O1 10.4150 -12.1160 1.1190 O.3 1 UNK -0.3772 10 C7 10.0140 -10.9050 1.7680 C.3 1 UNK 0.0369 11 H 12.3060 -15.2935 -1.5630 H 1 UNK 0.0524 12 H1 10.6574 -15.8641 -1.6607 H 1 UNK 0.0524 13 H2 11.5378 -15.9900 -0.1567 H 1 UNK 0.0524 14 H3 6.4271 -12.2087 -0.1777 H 1 UNK 0.0266 15 H4 6.9721 -12.5190 -1.8266 H 1 UNK 0.0266 16 H5 8.3865 -11.0080 -0.1337 H 1 UNK 0.0291 17 H6 9.1441 -12.0028 -1.3572 H 1 UNK 0.0291 18 H7 8.5943 -12.9463 1.4506 H 1 UNK 0.0622 19 H8 9.7973 -14.8661 0.8973 H 1 UNK 0.0622 20 H9 8.8122 -14.5495 -1.8684 H 1 UNK 0.0291 21 H10 8.5330 -15.8394 -0.7062 H 1 UNK 0.0291 22 H11 6.9829 -14.3550 0.5259 H 1 UNK 0.0266 23 H12 6.4518 -14.6555 -1.1187 H 1 UNK 0.0266 24 H13 10.8797 -10.3910 2.1304 H 1 UNK 0.0524 25 H14 9.3676 -11.1372 2.5884 H 1 UNK 0.0524 26 H15 9.4950 -10.2815 1.0704 H 1 UNK 0.0524 @BOND 1 1 8 1 2 6 7 1 3 6 5 1 4 2 7 1 5 2 3 1 6 8 5 1 7 3 4 1 8 5 4 1 9 4 9 1 10 9 10 1 11 1 11 1 12 1 12 1 13 1 13 1 14 2 14 1 15 2 15 1 16 3 16 1 17 3 17 1 18 4 18 1 19 5 19 1 20 6 20 1 21 6 21 1 22 7 22 1 23 7 23 1 24 10 24 1 25 10 25 1 26 10 26 1 @MOLECULE FDBF03070 26 26 0 0 0 SMALL GASTEIGER @ATOM 1 C 11.7860 -16.2130 0.2100 C.3 1 UNK 0.0676 2 O 11.9730 -17.5800 -0.1650 O.3 1 UNK -0.3927 3 C1 11.3830 -15.3930 -1.0310 C.3 1 UNK 0.0711 4 C2 7.1790 -12.6650 -0.7870 C.3 1 UNK -0.0529 5 C3 8.5430 -12.0110 -0.4720 C.3 1 UNK -0.0507 6 C4 9.2660 -12.8160 0.6280 C.3 1 UNK -0.0266 7 C5 9.6730 -14.1990 0.0700 C.3 1 UNK 0.0588 8 C6 8.5740 -14.7800 -0.8510 C.3 1 UNK -0.0266 9 C7 7.1940 -14.1840 -0.5090 C.3 1 UNK -0.0507 10 O1 10.9110 -14.0950 -0.6460 O.3 1 UNK -0.3743 11 H 11.0136 -16.1475 0.9476 H 1 UNK 0.0580 12 H1 12.6975 -15.8251 0.6144 H 1 UNK 0.0580 13 H2 11.1462 -17.9307 -0.5315 H 1 UNK 0.2095 14 H3 12.2334 -15.2825 -1.6710 H 1 UNK 0.0583 15 H4 10.5979 -15.9075 -1.5447 H 1 UNK 0.0583 16 H5 6.4271 -12.2087 -0.1777 H 1 UNK 0.0265 17 H6 6.9721 -12.5190 -1.8266 H 1 UNK 0.0265 18 H7 8.3865 -11.0080 -0.1337 H 1 UNK 0.0266 19 H8 9.1441 -12.0028 -1.3572 H 1 UNK 0.0266 20 H9 8.6104 -12.9472 1.4634 H 1 UNK 0.0290 21 H10 10.1410 -12.2860 0.9415 H 1 UNK 0.0290 22 H11 9.7973 -14.8661 0.8973 H 1 UNK 0.0596 23 H12 8.8122 -14.5495 -1.8684 H 1 UNK 0.0290 24 H13 8.5330 -15.8394 -0.7062 H 1 UNK 0.0290 25 H14 6.9829 -14.3550 0.5259 H 1 UNK 0.0266 26 H15 6.4518 -14.6555 -1.1187 H 1 UNK 0.0266 @BOND 1 3 10 1 2 3 1 1 3 8 9 1 4 8 7 1 5 4 9 1 6 4 5 1 7 10 7 1 8 5 6 1 9 2 1 1 10 7 6 1 11 1 11 1 12 1 12 1 13 2 13 1 14 3 14 1 15 3 15 1 16 4 16 1 17 4 17 1 18 5 18 1 19 5 19 1 20 6 20 1 21 6 21 1 22 7 22 1 23 8 23 1 24 8 24 1 25 9 25 1 26 9 26 1 @MOLECULE FDBF03071 29 29 0 0 0 SMALL GASTEIGER @ATOM 1 C 11.7860 -16.2130 0.2100 C.3 1 UNK 0.0676 2 O 11.9730 -17.5800 -0.1650 O.3 1 UNK -0.3927 3 C1 11.3830 -15.3930 -1.0310 C.3 1 UNK 0.0711 4 C2 7.1790 -12.6650 -0.7870 C.3 1 UNK -0.0437 5 C3 8.5430 -12.0110 -0.4720 C.3 1 UNK -0.0481 6 C4 9.2660 -12.8160 0.6280 C.3 1 UNK -0.0264 7 C5 9.6730 -14.1990 0.0700 C.3 1 UNK 0.0588 8 C6 8.5740 -14.7800 -0.8510 C.3 1 UNK -0.0264 9 C7 7.1940 -14.1840 -0.5090 C.3 1 UNK -0.0481 10 C8 6.0750 -12.0210 0.0730 C.3 1 UNK -0.0624 11 O1 10.9110 -14.0950 -0.6460 O.3 1 UNK -0.3743 12 H 11.0136 -16.1475 0.9476 H 1 UNK 0.0580 13 H1 12.6975 -15.8251 0.6144 H 1 UNK 0.0580 14 H2 11.1462 -17.9307 -0.5315 H 1 UNK 0.2095 15 H3 12.2334 -15.2825 -1.6710 H 1 UNK 0.0583 16 H4 10.5979 -15.9075 -1.5447 H 1 UNK 0.0583 17 H5 6.9848 -12.5078 -1.8274 H 1 UNK 0.0298 18 H6 8.3865 -11.0080 -0.1337 H 1 UNK 0.0269 19 H7 9.1441 -12.0028 -1.3572 H 1 UNK 0.0269 20 H8 8.6104 -12.9472 1.4634 H 1 UNK 0.0290 21 H9 10.1410 -12.2860 0.9415 H 1 UNK 0.0290 22 H10 9.7973 -14.8661 0.8973 H 1 UNK 0.0596 23 H11 8.8122 -14.5495 -1.8684 H 1 UNK 0.0290 24 H12 8.5330 -15.8394 -0.7062 H 1 UNK 0.0290 25 H13 6.9829 -14.3550 0.5259 H 1 UNK 0.0269 26 H14 6.4518 -14.6555 -1.1187 H 1 UNK 0.0269 27 H15 6.2863 -12.1884 1.1085 H 1 UNK 0.0232 28 H16 5.1301 -12.4584 -0.1735 H 1 UNK 0.0232 29 H17 6.0418 -10.9688 -0.1186 H 1 UNK 0.0232 @BOND 1 3 11 1 2 3 1 1 3 8 9 1 4 8 7 1 5 4 9 1 6 4 5 1 7 4 10 1 8 11 7 1 9 5 6 1 10 2 1 1 11 7 6 1 12 1 12 1 13 1 13 1 14 2 14 1 15 3 15 1 16 3 16 1 17 4 17 1 18 5 18 1 19 5 19 1 20 6 20 1 21 6 21 1 22 7 22 1 23 8 23 1 24 8 24 1 25 9 25 1 26 9 26 1 27 10 27 1 28 10 28 1 29 10 29 1 @MOLECULE FDBF03072 32 32 0 0 0 SMALL GASTEIGER @ATOM 1 C 5.8740 -10.5430 -0.3150 C.3 1 UNK -0.0557 2 C1 5.3690 -10.4480 -1.7690 C.3 1 UNK -0.0653 3 C2 7.1790 -12.6650 -0.7870 C.3 1 UNK -0.0385 4 C3 8.5430 -12.0110 -0.4720 C.3 1 UNK -0.0213 5 C4 9.2660 -12.8160 0.6280 C.3 1 UNK 0.0844 6 C5 9.6730 -14.1990 0.0700 C.3 1 UNK 0.0813 7 C6 8.5740 -14.7800 -0.8510 C.3 1 UNK -0.0242 8 C7 7.1940 -14.1840 -0.5090 C.3 1 UNK -0.0477 9 C8 6.0750 -12.0210 0.0730 C.3 1 UNK -0.0504 10 O 10.9110 -14.0950 -0.6460 O.3 1 UNK -0.3892 11 O1 10.4150 -12.1160 1.1190 O.3 1 UNK -0.3772 12 C9 10.0140 -10.9050 1.7680 C.3 1 UNK 0.0369 13 H 5.1546 -10.0984 0.3405 H 1 UNK 0.0263 14 H1 6.8070 -10.0259 -0.2308 H 1 UNK 0.0263 15 H2 4.4359 -10.9642 -1.8569 H 1 UNK 0.0230 16 H3 6.0866 -10.8939 -2.4256 H 1 UNK 0.0230 17 H4 5.2342 -9.4200 -2.0333 H 1 UNK 0.0230 18 H5 6.9848 -12.5078 -1.8274 H 1 UNK 0.0302 19 H6 8.3865 -11.0080 -0.1337 H 1 UNK 0.0294 20 H7 9.1441 -12.0028 -1.3572 H 1 UNK 0.0294 21 H8 8.5943 -12.9463 1.4506 H 1 UNK 0.0622 22 H9 9.7973 -14.8661 0.8973 H 1 UNK 0.0619 23 H10 8.8122 -14.5495 -1.8684 H 1 UNK 0.0291 24 H11 8.5330 -15.8394 -0.7062 H 1 UNK 0.0291 25 H12 6.9829 -14.3550 0.5259 H 1 UNK 0.0269 26 H13 6.4518 -14.6555 -1.1187 H 1 UNK 0.0269 27 H14 6.3548 -12.0784 1.1042 H 1 UNK 0.0268 28 H15 5.1586 -12.5477 -0.0932 H 1 UNK 0.0268 29 H16 10.8006 -13.4906 -1.3966 H 1 UNK 0.2099 30 H17 10.8797 -10.3910 2.1304 H 1 UNK 0.0524 31 H18 9.3676 -11.1372 2.5884 H 1 UNK 0.0524 32 H19 9.4950 -10.2815 1.0704 H 1 UNK 0.0524 @BOND 1 2 1 1 2 7 8 1 3 7 6 1 4 3 8 1 5 3 4 1 6 3 9 1 7 10 6 1 8 4 5 1 9 1 9 1 10 6 5 1 11 5 11 1 12 11 12 1 13 1 13 1 14 1 14 1 15 2 15 1 16 2 16 1 17 2 17 1 18 3 18 1 19 4 19 1 20 4 20 1 21 5 21 1 22 6 22 1 23 7 23 1 24 7 24 1 25 8 25 1 26 8 26 1 27 9 27 1 28 9 28 1 29 10 29 1 30 12 30 1 31 12 31 1 32 12 32 1 @MOLECULE FDBF03073 31 31 0 0 0 SMALL GASTEIGER @ATOM 1 C 11.3830 -15.3930 -1.0310 C.3 1 UNK 0.0368 2 C1 5.8740 -10.5430 -0.3150 C.3 1 UNK -0.0557 3 C2 5.3690 -10.4480 -1.7690 C.3 1 UNK -0.0653 4 C3 7.1790 -12.6650 -0.7870 C.3 1 UNK -0.0409 5 C4 8.5430 -12.0110 -0.4720 C.3 1 UNK -0.0479 6 C5 9.2660 -12.8160 0.6280 C.3 1 UNK -0.0264 7 C6 9.6730 -14.1990 0.0700 C.3 1 UNK 0.0584 8 C7 8.5740 -14.7800 -0.8510 C.3 1 UNK -0.0264 9 C8 7.1940 -14.1840 -0.5090 C.3 1 UNK -0.0479 10 C9 6.0750 -12.0210 0.0730 C.3 1 UNK -0.0505 11 O 10.9110 -14.0950 -0.6460 O.3 1 UNK -0.3798 12 H 12.3060 -15.2935 -1.5630 H 1 UNK 0.0524 13 H1 10.6574 -15.8641 -1.6607 H 1 UNK 0.0524 14 H2 11.5378 -15.9900 -0.1567 H 1 UNK 0.0524 15 H3 5.1546 -10.0984 0.3405 H 1 UNK 0.0263 16 H4 6.8070 -10.0259 -0.2308 H 1 UNK 0.0263 17 H5 4.4359 -10.9642 -1.8569 H 1 UNK 0.0230 18 H6 6.0866 -10.8939 -2.4256 H 1 UNK 0.0230 19 H7 5.2342 -9.4200 -2.0333 H 1 UNK 0.0230 20 H8 6.9848 -12.5078 -1.8274 H 1 UNK 0.0301 21 H9 8.3865 -11.0080 -0.1337 H 1 UNK 0.0269 22 H10 9.1441 -12.0028 -1.3572 H 1 UNK 0.0269 23 H11 8.6104 -12.9472 1.4634 H 1 UNK 0.0290 24 H12 10.1410 -12.2860 0.9415 H 1 UNK 0.0290 25 H13 9.7973 -14.8661 0.8973 H 1 UNK 0.0596 26 H14 8.8122 -14.5495 -1.8684 H 1 UNK 0.0290 27 H15 8.5330 -15.8394 -0.7062 H 1 UNK 0.0290 28 H16 6.9829 -14.3550 0.5259 H 1 UNK 0.0269 29 H17 6.4518 -14.6555 -1.1187 H 1 UNK 0.0269 30 H18 6.3548 -12.0784 1.1042 H 1 UNK 0.0268 31 H19 5.1586 -12.5477 -0.0932 H 1 UNK 0.0268 @BOND 1 3 2 1 2 1 11 1 3 8 9 1 4 8 7 1 5 4 9 1 6 4 5 1 7 4 10 1 8 11 7 1 9 5 6 1 10 2 10 1 11 7 6 1 12 1 12 1 13 1 13 1 14 1 14 1 15 2 15 1 16 2 16 1 17 3 17 1 18 3 18 1 19 3 19 1 20 4 20 1 21 5 21 1 22 5 22 1 23 6 23 1 24 6 24 1 25 7 25 1 26 8 26 1 27 8 27 1 28 9 28 1 29 9 29 1 30 10 30 1 31 10 31 1 @MOLECULE FDBF03074 29 29 0 0 0 SMALL GASTEIGER @ATOM 1 C 11.3830 -15.3930 -1.0310 C.3 1 UNK 0.0369 2 C1 7.1790 -12.6650 -0.7870 C.3 1 UNK -0.0414 3 C2 8.5430 -12.0110 -0.4720 C.3 1 UNK -0.0216 4 C3 9.2660 -12.8160 0.6280 C.3 1 UNK 0.0846 5 C4 9.6730 -14.1990 0.0700 C.3 1 UNK 0.0844 6 C5 8.5740 -14.7800 -0.8510 C.3 1 UNK -0.0239 7 C6 7.1940 -14.1840 -0.5090 C.3 1 UNK -0.0480 8 C7 6.0750 -12.0210 0.0730 C.3 1 UNK -0.0623 9 O 10.9110 -14.0950 -0.6460 O.3 1 UNK -0.3772 10 O1 10.4150 -12.1160 1.1190 O.3 1 UNK -0.3772 11 C8 10.0140 -10.9050 1.7680 C.3 1 UNK 0.0369 12 H 12.3060 -15.2935 -1.5630 H 1 UNK 0.0524 13 H1 10.6574 -15.8641 -1.6607 H 1 UNK 0.0524 14 H2 11.5378 -15.9900 -0.1567 H 1 UNK 0.0524 15 H3 6.9848 -12.5078 -1.8274 H 1 UNK 0.0299 16 H4 8.3865 -11.0080 -0.1337 H 1 UNK 0.0294 17 H5 9.1441 -12.0028 -1.3572 H 1 UNK 0.0294 18 H6 8.5943 -12.9463 1.4506 H 1 UNK 0.0622 19 H7 9.7973 -14.8661 0.8973 H 1 UNK 0.0622 20 H8 8.8122 -14.5495 -1.8684 H 1 UNK 0.0291 21 H9 8.5330 -15.8394 -0.7062 H 1 UNK 0.0291 22 H10 6.9829 -14.3550 0.5259 H 1 UNK 0.0269 23 H11 6.4518 -14.6555 -1.1187 H 1 UNK 0.0269 24 H12 6.2863 -12.1884 1.1085 H 1 UNK 0.0232 25 H13 5.1301 -12.4584 -0.1735 H 1 UNK 0.0232 26 H14 6.0418 -10.9688 -0.1186 H 1 UNK 0.0232 27 H15 10.8797 -10.3910 2.1304 H 1 UNK 0.0524 28 H16 9.3676 -11.1372 2.5884 H 1 UNK 0.0524 29 H17 9.4950 -10.2815 1.0704 H 1 UNK 0.0524 @BOND 1 1 9 1 2 6 7 1 3 6 5 1 4 2 7 1 5 2 3 1 6 2 8 1 7 9 5 1 8 3 4 1 9 5 4 1 10 4 10 1 11 10 11 1 12 1 12 1 13 1 13 1 14 1 14 1 15 2 15 1 16 3 16 1 17 3 17 1 18 4 18 1 19 5 19 1 20 6 20 1 21 6 21 1 22 7 22 1 23 7 23 1 24 8 24 1 25 8 25 1 26 8 26 1 27 11 27 1 28 11 28 1 29 11 29 1 @MOLECULE FDBF03075 44 47 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.3000 -0.8130 0.5470 O.3 1 UNK -0.4413 2 C 0.5490 -1.7850 -0.0610 C.2 1 UNK 0.4036 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 -0.2628 5 C1 -1.3780 -0.2270 0.4850 C.3 1 UNK 0.0431 6 C2 -2.9000 -0.1990 0.5260 C.ar 1 UNK -0.0268 7 C3 -3.6560 -0.9150 -0.4160 C.ar 1 UNK -0.0412 8 C4 -2.9480 -1.7510 -1.4420 C.3 1 UNK -0.0114 9 C5 -1.7100 -2.3870 -0.8270 C.3 1 UNK 0.0221 10 C6 -5.0540 -0.8260 -0.4070 C.ar 1 UNK -0.0582 11 C7 -5.7020 -0.0510 0.5530 C.ar 1 UNK -0.0615 12 C8 -4.9600 0.6450 1.5030 C.ar 1 UNK -0.0614 13 C9 -3.5670 0.5740 1.4890 C.ar 1 UNK -0.0568 14 N1 4.5260 -0.4500 -0.8360 N.4 1 UNK 0.2379 15 C10 3.3660 -1.3490 -0.6350 C.3 1 UNK 0.0064 16 C11 2.6890 -1.1070 0.7260 C.3 1 UNK 0.1471 17 C12 3.3790 0.0730 1.4360 C.3 1 UNK 0.0109 18 C13 3.3460 1.2970 0.5040 C.3 1 UNK -0.0060 19 C14 4.0470 0.9490 -0.8190 C.3 1 UNK -0.0314 20 C15 4.8510 -0.3130 1.6410 C.3 1 UNK -0.0060 21 C16 5.4820 -0.6410 0.2780 C.3 1 UNK -0.0314 22 H -1.0407 0.6467 -0.0325 H 1 UNK 0.0515 23 H1 -1.0450 -0.2633 1.5012 H 1 UNK 0.0515 24 H2 -3.6065 -2.5196 -1.7892 H 1 UNK 0.0328 25 H3 -2.6543 -1.1290 -2.2616 H 1 UNK 0.0328 26 H4 -1.1740 -2.8983 -1.5991 H 1 UNK 0.0469 27 H5 -2.0482 -3.0490 -0.0574 H 1 UNK 0.0469 28 H6 -5.6061 -1.3363 -1.1140 H 1 UNK 0.0620 29 H7 -6.7324 0.0069 0.5596 H 1 UNK 0.0618 30 H8 -5.4405 1.2136 2.2177 H 1 UNK 0.0618 31 H9 -3.0216 1.0948 2.1935 H 1 UNK 0.0621 32 H10 4.9816 -0.6575 -1.7247 H 1 UNK 0.2035 33 H11 3.7017 -2.3640 -0.6800 H 1 UNK 0.0851 34 H12 2.6503 -1.1481 -1.4046 H 1 UNK 0.0851 35 H13 2.7790 -1.9914 1.3215 H 1 UNK 0.0792 36 H14 2.8928 0.2936 2.3633 H 1 UNK 0.0342 37 H15 2.3300 1.5700 0.3088 H 1 UNK 0.0321 38 H16 3.8506 2.1165 0.9716 H 1 UNK 0.0321 39 H17 3.3560 1.0882 -1.6240 H 1 UNK 0.0814 40 H18 4.8956 1.5921 -0.9246 H 1 UNK 0.0814 41 H19 5.3758 0.5036 2.0911 H 1 UNK 0.0321 42 H20 4.9126 -1.1684 2.2809 H 1 UNK 0.0321 43 H21 6.3245 0.0004 0.1240 H 1 UNK 0.0814 44 H22 5.7757 -1.6698 0.2888 H 1 UNK 0.0814 @BOND 1 8 9 1 2 8 7 1 3 14 19 1 4 14 15 1 5 14 21 1 6 9 4 1 7 19 18 1 8 15 16 1 9 3 2 2 10 7 10 ar 11 7 6 ar 12 10 11 ar 13 4 2 am 14 4 5 1 15 2 1 1 16 21 20 1 17 5 6 1 18 18 17 1 19 6 13 ar 20 1 16 1 21 11 12 ar 22 16 17 1 23 17 20 1 24 13 12 ar 25 5 22 1 26 5 23 1 27 8 24 1 28 8 25 1 29 9 26 1 30 9 27 1 31 10 28 1 32 11 29 1 33 12 30 1 34 13 31 1 35 14 32 1 36 15 33 1 37 15 34 1 38 16 35 1 39 17 36 1 40 18 37 1 41 18 38 1 42 19 39 1 43 19 40 1 44 20 41 1 45 20 42 1 46 21 43 1 47 21 44 1 @MOLECULE FDBF03076 33 35 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.8200 1.0770 -0.0850 C.ar 1 UNK -0.0227 2 C1 -0.7080 2.1930 0.7350 C.ar 1 UNK -0.0565 3 C2 -0.1980 3.3830 0.2160 C.ar 1 UNK -0.0614 4 C3 0.1970 3.4480 -1.1210 C.ar 1 UNK -0.0617 5 C4 0.0810 2.3230 -1.9370 C.ar 1 UNK -0.0614 6 C5 -0.4290 1.1330 -1.4170 C.ar 1 UNK -0.0565 7 O 1.3000 -0.8130 0.5470 O.co2 1 UNK -0.5317 8 C6 0.5490 -1.7850 -0.0610 C.2 1 UNK 0.1284 9 O1 1.0200 -2.8570 -0.4400 O.co2 1 UNK -0.5317 10 N -0.8040 -1.4230 -0.1950 N.am 1 UNK -0.3057 11 C7 -1.3780 -0.2270 0.4850 C.3 1 UNK 0.0753 12 C8 -2.9000 -0.1990 0.5260 C.ar 1 UNK -0.0194 13 C9 -3.6560 -0.9150 -0.4160 C.ar 1 UNK -0.0406 14 C10 -2.9480 -1.7510 -1.4420 C.3 1 UNK -0.0115 15 C11 -1.7100 -2.3870 -0.8270 C.3 1 UNK 0.0181 16 C12 -5.0540 -0.8260 -0.4070 C.ar 1 UNK -0.0582 17 C13 -5.7020 -0.0510 0.5530 C.ar 1 UNK -0.0615 18 C14 -4.9600 0.6450 1.5030 C.ar 1 UNK -0.0614 19 C15 -3.5670 0.5740 1.4890 C.ar 1 UNK -0.0562 20 H -1.0007 2.1417 1.7233 H 1 UNK 0.0621 21 H1 -0.1128 4.2151 0.8204 H 1 UNK 0.0618 22 H2 0.5747 4.3280 -1.5056 H 1 UNK 0.0618 23 H3 0.3725 2.3707 -2.9258 H 1 UNK 0.0618 24 H4 -0.5153 0.2989 -2.0185 H 1 UNK 0.0621 25 H5 -1.0614 -0.3148 1.5033 H 1 UNK 0.0600 26 H6 -3.6065 -2.5196 -1.7892 H 1 UNK 0.0328 27 H7 -2.6543 -1.1290 -2.2616 H 1 UNK 0.0328 28 H8 -1.1740 -2.8983 -1.5991 H 1 UNK 0.0467 29 H9 -2.0482 -3.0490 -0.0574 H 1 UNK 0.0467 30 H10 -5.6061 -1.3363 -1.1140 H 1 UNK 0.0620 31 H11 -6.7324 0.0069 0.5596 H 1 UNK 0.0618 32 H12 -5.4405 1.2136 2.2177 H 1 UNK 0.0618 33 H13 -3.0216 1.0948 2.1935 H 1 UNK 0.0621 @BOND 1 5 6 ar 2 5 4 ar 3 14 15 1 4 14 13 1 5 6 1 ar 6 4 3 ar 7 15 10 1 8 9 8 ar 9 13 16 ar 10 13 12 ar 11 16 17 ar 12 10 8 am 13 10 11 1 14 1 11 1 15 1 2 ar 16 8 7 ar 17 3 2 ar 18 11 12 1 19 12 19 ar 20 17 18 ar 21 19 18 ar 22 2 20 1 23 3 21 1 24 4 22 1 25 5 23 1 26 6 24 1 27 11 25 1 28 14 26 1 29 14 27 1 30 15 28 1 31 15 29 1 32 16 30 1 33 17 31 1 34 18 32 1 35 19 33 1 @MOLECULE FDBF03077 23 24 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.3000 -0.8130 0.5470 O.co2 1 UNK -0.5317 2 C 0.5490 -1.7850 -0.0610 C.2 1 UNK 0.1279 3 O1 1.0200 -2.8570 -0.4400 O.co2 1 UNK -0.5317 4 N -0.8040 -1.4230 -0.1950 N.am 1 UNK -0.3125 5 C1 -1.3780 -0.2270 0.4850 C.3 1 UNK 0.0385 6 C2 -2.9000 -0.1990 0.5260 C.ar 1 UNK -0.0269 7 C3 -3.6560 -0.9150 -0.4160 C.ar 1 UNK -0.0412 8 C4 -2.9480 -1.7510 -1.4420 C.3 1 UNK -0.0115 9 C5 -1.7100 -2.3870 -0.8270 C.3 1 UNK 0.0176 10 C6 -5.0540 -0.8260 -0.4070 C.ar 1 UNK -0.0582 11 C7 -5.7020 -0.0510 0.5530 C.ar 1 UNK -0.0615 12 C8 -4.9600 0.6450 1.5030 C.ar 1 UNK -0.0614 13 C9 -3.5670 0.5740 1.4890 C.ar 1 UNK -0.0568 14 H -1.0407 0.6467 -0.0325 H 1 UNK 0.0513 15 H1 -1.0450 -0.2633 1.5012 H 1 UNK 0.0513 16 H2 -2.6573 -1.1319 -2.2649 H 1 UNK 0.0328 17 H3 -3.6069 -2.5215 -1.7842 H 1 UNK 0.0328 18 H4 -2.0250 -3.0909 -0.0853 H 1 UNK 0.0467 19 H5 -1.1672 -2.8496 -1.6247 H 1 UNK 0.0467 20 H6 -5.6061 -1.3363 -1.1140 H 1 UNK 0.0620 21 H7 -6.7324 0.0069 0.5596 H 1 UNK 0.0618 22 H8 -5.4405 1.2136 2.2177 H 1 UNK 0.0618 23 H9 -3.0216 1.0948 2.1935 H 1 UNK 0.0621 @BOND 1 1 2 ar 2 2 3 ar 3 2 4 am 4 4 5 1 5 4 9 1 6 5 6 1 7 6 7 ar 8 6 13 ar 9 7 8 1 10 7 10 ar 11 8 9 1 12 10 11 ar 13 11 12 ar 14 12 13 ar 15 5 14 1 16 5 15 1 17 8 16 1 18 8 17 1 19 9 18 1 20 9 19 1 21 10 20 1 22 11 21 1 23 12 22 1 24 13 23 1 @MOLECULE FDBF03078 15 14 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.1510 2.8910 -1.8380 C.3 1 UNK -0.0653 2 C1 1.2450 3.5240 -1.8710 C.3 1 UNK -0.0552 3 C2 2.3060 2.8150 -1.0200 C.3 1 UNK -0.0445 4 C3 2.5990 1.3950 -1.4980 C.3 1 UNK -0.0093 5 S 3.8570 0.6140 -0.4440 S.3 1 UNK -0.1783 6 H -0.8137 3.4562 -2.4596 H 1 UNK 0.0230 7 H1 -0.5185 2.8900 -0.8331 H 1 UNK 0.0230 8 H2 -0.0951 1.8850 -2.1983 H 1 UNK 0.0230 9 H3 1.1596 4.5315 -1.5210 H 1 UNK 0.0263 10 H4 1.5800 3.4494 -2.8845 H 1 UNK 0.0263 11 H5 1.9587 2.7701 -0.0089 H 1 UNK 0.0273 12 H6 3.2132 3.3760 -1.1047 H 1 UNK 0.0273 13 H7 2.9565 1.4297 -2.5059 H 1 UNK 0.0374 14 H8 1.6983 0.8198 -1.4452 H 1 UNK 0.0374 15 H9 5.0084 1.3356 -0.5018 H 1 UNK 0.1016 @BOND 1 2 1 1 2 2 3 1 3 4 3 1 4 4 5 1 5 1 6 1 6 1 7 1 7 1 8 1 8 2 9 1 9 2 10 1 10 3 11 1 11 3 12 1 12 4 13 1 13 4 14 1 14 5 15 1 @MOLECULE FDBF03079 18 17 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.7880 0.1440 0.9340 C.3 1 UNK -0.0181 2 C1 -0.1510 2.8910 -1.8380 C.3 1 UNK -0.0653 3 C2 1.2450 3.5240 -1.8710 C.3 1 UNK -0.0552 4 C3 2.3060 2.8150 -1.0200 C.3 1 UNK -0.0443 5 C4 2.5990 1.3950 -1.4980 C.3 1 UNK -0.0066 6 S 3.8570 0.6140 -0.4440 S.3 1 UNK -0.1641 7 H 3.3698 -0.3485 1.6849 H 1 UNK 0.0340 8 H1 2.0242 -0.5182 0.5832 H 1 UNK 0.0340 9 H2 2.3367 1.0203 1.3503 H 1 UNK 0.0340 10 H3 -0.8137 3.4562 -2.4596 H 1 UNK 0.0230 11 H4 -0.5185 2.8900 -0.8331 H 1 UNK 0.0230 12 H5 -0.0951 1.8850 -2.1983 H 1 UNK 0.0230 13 H6 1.1596 4.5315 -1.5210 H 1 UNK 0.0263 14 H7 1.5800 3.4494 -2.8845 H 1 UNK 0.0263 15 H8 1.9587 2.7701 -0.0089 H 1 UNK 0.0273 16 H9 3.2132 3.3760 -1.1047 H 1 UNK 0.0273 17 H10 2.9565 1.4297 -2.5059 H 1 UNK 0.0376 18 H11 1.6983 0.8198 -1.4452 H 1 UNK 0.0376 @BOND 1 3 2 1 2 3 4 1 3 5 4 1 4 5 6 1 5 6 1 1 6 1 7 1 7 1 8 1 8 1 9 1 9 2 10 1 10 2 11 1 11 2 12 1 12 3 13 1 13 3 14 1 14 4 15 1 15 4 16 1 16 5 17 1 17 5 18 1 @MOLECULE FDBF03080 15 15 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.6810 -2.2700 -1.1980 C.3 1 UNK -0.0348 2 C1 -1.6000 -1.8210 -0.2600 C.3 1 UNK -0.0474 3 C2 -2.5100 -2.9490 0.1290 C.3 1 UNK -0.0474 4 C3 -2.2710 -3.0200 -2.4180 C.3 1 UNK -0.0598 5 C4 -3.8870 -1.4150 -1.3870 C.3 1 UNK -0.0598 6 H -1.6791 -0.8751 0.2339 H 1 UNK 0.0271 7 H1 -0.5400 -1.6946 -0.3323 H 1 UNK 0.0271 8 H2 -2.1332 -3.9495 0.1735 H 1 UNK 0.0271 9 H3 -3.1490 -3.1527 0.9627 H 1 UNK 0.0271 10 H4 -1.4028 -3.6066 -2.2011 H 1 UNK 0.0235 11 H5 -2.0472 -2.3286 -3.2033 H 1 UNK 0.0235 12 H6 -3.0685 -3.6635 -2.7259 H 1 UNK 0.0235 13 H7 -4.1152 -0.9125 -0.4703 H 1 UNK 0.0235 14 H8 -4.7164 -2.0268 -1.6745 H 1 UNK 0.0235 15 H9 -3.6952 -0.6918 -2.1519 H 1 UNK 0.0235 @BOND 1 1 2 1 2 1 3 1 3 1 4 1 4 1 5 1 5 2 3 1 6 2 6 1 7 2 7 1 8 3 8 1 9 3 9 1 10 4 10 1 11 4 11 1 12 4 12 1 13 5 13 1 14 5 14 1 15 5 15 1 @MOLECULE FDBF03081 13 12 0 0 0 SMALL GASTEIGER @ATOM 1 N -6.9730 0.1640 0.1800 N.pl3 1 UNK -0.3494 2 N1 -4.6320 -0.4420 0.4100 N.2 1 UNK -0.2772 3 C -5.9000 -0.6390 0.4530 C.2 1 UNK 0.0731 4 C1 -3.8030 -1.5890 0.7890 C.3 1 UNK 0.0383 5 C2 -2.3390 -1.2000 0.6510 C.3 1 UNK -0.0455 6 H -7.8877 -0.1867 0.2776 H 1 UNK 0.1431 7 H1 -6.8306 1.0927 -0.1141 H 1 UNK 0.1431 8 H2 -6.1612 -1.5913 0.7528 H 1 UNK 0.0990 9 H3 -4.0177 -2.4166 0.1457 H 1 UNK 0.0506 10 H4 -4.0114 -1.8710 1.7999 H 1 UNK 0.0506 11 H5 -2.1385 -0.9195 -0.3619 H 1 UNK 0.0247 12 H6 -1.7221 -2.0320 0.9195 H 1 UNK 0.0247 13 H7 -2.1266 -0.3749 1.2983 H 1 UNK 0.0247 @BOND 1 1 3 1 2 2 3 2 3 2 4 1 4 5 4 1 5 1 6 1 6 1 7 1 7 3 8 1 8 4 9 1 9 4 10 1 10 5 11 1 11 5 12 1 12 5 13 1 @MOLECULE FDBF03082 17 18 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.4920 1.5450 1.4400 O.2 1 UNK -0.2752 2 C 2.4150 0.7230 0.5560 C.2 1 UNK 0.2219 3 N 1.6600 0.6470 -0.5770 N.am 1 UNK -0.2661 4 C1 2.0750 -0.7220 -0.9540 C.3 1 UNK 0.0429 5 C2 2.9790 -0.6940 0.3080 C.3 1 UNK 0.0438 6 C3 0.7600 -1.5040 -1.0530 C.3 1 UNK -0.0131 7 C4 -0.2790 -0.4200 -0.9170 C.2 1 UNK -0.0590 8 C5 0.2990 0.7530 -0.6300 C.2 1 UNK 0.0550 9 C6 -0.3510 2.0250 -0.3330 C.2 1 UNK 0.0856 10 O1 0.4370 3.0470 -0.7330 O.co2 1 UNK -0.5433 11 O2 -1.4450 2.1400 0.1990 O.co2 1 UNK -0.5433 12 H 2.5602 -1.1002 -1.8294 H 1 UNK 0.0512 13 H1 2.7298 -1.4160 1.0573 H 1 UNK 0.0377 14 H2 4.0294 -0.8936 0.2653 H 1 UNK 0.0377 15 H3 0.6763 -2.2204 -0.2627 H 1 UNK 0.0326 16 H4 0.6686 -2.0698 -1.9565 H 1 UNK 0.0326 17 H5 -1.2949 -0.5625 -1.0295 H 1 UNK 0.0592 @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 7 8 2 10 8 9 1 11 9 10 ar 12 9 11 ar 13 4 12 1 14 5 13 1 15 5 14 1 16 6 15 1 17 6 16 1 18 7 17 1 @MOLECULE FDBF03083 14 14 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.5160 0.7480 -0.0170 C.ar 1 UNK -0.0191 2 C1 4.6120 -0.5900 0.3650 C.ar 1 UNK 0.1169 3 C2 3.4550 -1.3300 0.6100 C.ar 1 UNK -0.0191 4 C3 2.2020 -0.7310 0.4730 C.ar 1 UNK -0.0451 5 C4 2.1080 0.6070 0.0920 C.ar 1 UNK 0.0050 6 C5 3.2640 1.3470 -0.1540 C.ar 1 UNK -0.0451 7 O 5.8370 -1.1760 0.4990 O.3 1 UNK -0.5068 8 S 0.5070 1.3730 -0.0830 S.3 1 UNK -0.1426 9 H 5.3720 1.2951 -0.1984 H 1 UNK 0.0654 10 H1 3.5257 -2.3201 0.8925 H 1 UNK 0.0654 11 H2 1.3457 -1.2779 0.6535 H 1 UNK 0.0630 12 H3 3.1932 2.3369 -0.4371 H 1 UNK 0.0630 13 H4 6.6144 -0.6794 0.3346 H 1 UNK 0.2921 14 H5 0.6639 2.6704 -0.4594 H 1 UNK 0.1071 @BOND 1 6 1 ar 2 6 5 ar 3 8 5 1 4 1 2 ar 5 5 4 ar 6 2 7 1 7 2 3 ar 8 4 3 ar 9 1 9 1 10 3 10 1 11 4 11 1 12 6 12 1 13 7 13 1 14 8 14 1 @MOLECULE FDBF03084 25 25 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.5160 0.7480 -0.0170 C.ar 1 UNK -0.0006 2 C1 4.6120 -0.5900 0.3650 C.ar 1 UNK 0.1205 3 C2 3.4550 -1.3300 0.6100 C.ar 1 UNK -0.0199 4 C3 2.2020 -0.7310 0.4730 C.ar 1 UNK -0.0583 5 C4 2.1080 0.6070 0.0920 C.ar 1 UNK -0.0613 6 C5 3.2640 1.3470 -0.1540 C.ar 1 UNK -0.0546 7 O 5.8370 -1.1760 0.4990 O.3 1 UNK -0.5065 8 C6 5.7440 1.5560 -0.2840 C.3 1 UNK -0.0092 9 C7 5.3800 3.0160 -0.6930 C.3 1 UNK -0.0559 10 C8 6.7300 1.6930 0.9220 C.3 1 UNK -0.0559 11 C9 6.5860 0.9370 -1.4420 C.3 1 UNK -0.0559 12 H 3.5257 -2.3201 0.8925 H 1 UNK 0.0654 13 H1 1.3457 -1.2779 0.6535 H 1 UNK 0.0619 14 H2 1.1815 1.0503 -0.0081 H 1 UNK 0.0618 15 H3 3.1932 2.3369 -0.4371 H 1 UNK 0.0622 16 H4 6.6144 -0.6794 0.3346 H 1 UNK 0.2921 17 H5 4.7020 2.9961 -1.5205 H 1 UNK 0.0238 18 H6 6.2697 3.5402 -0.9734 H 1 UNK 0.0238 19 H7 4.9186 3.5136 0.1343 H 1 UNK 0.0238 20 H8 7.5712 2.2860 0.6294 H 1 UNK 0.0238 21 H9 7.0650 0.7218 1.2209 H 1 UNK 0.0238 22 H10 6.2285 2.1650 1.7409 H 1 UNK 0.0238 23 H11 5.9677 0.8146 -2.3066 H 1 UNK 0.0238 24 H12 6.9655 -0.0159 -1.1372 H 1 UNK 0.0238 25 H13 7.4024 1.5876 -1.6766 H 1 UNK 0.0238 @BOND 1 11 8 1 2 9 8 1 3 8 1 1 4 8 10 1 5 6 1 ar 6 6 5 ar 7 1 2 ar 8 5 4 ar 9 2 7 1 10 2 3 ar 11 4 3 ar 12 3 12 1 13 4 13 1 14 5 14 1 15 6 15 1 16 7 16 1 17 9 17 1 18 9 18 1 19 9 19 1 20 10 20 1 21 10 21 1 22 10 22 1 23 11 23 1 24 11 24 1 25 11 25 1 @MOLECULE FDBF03085 23 23 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.5160 0.7480 -0.0170 C.ar 1 UNK -0.0191 2 C1 4.6120 -0.5900 0.3650 C.ar 1 UNK 0.1169 3 C2 3.4550 -1.3300 0.6100 C.ar 1 UNK -0.0191 4 C3 2.2020 -0.7310 0.4730 C.ar 1 UNK -0.0449 5 C4 2.1080 0.6070 0.0920 C.ar 1 UNK 0.0084 6 C5 3.2640 1.3470 -0.1540 C.ar 1 UNK -0.0449 7 O 5.8370 -1.1760 0.4990 O.3 1 UNK -0.5068 8 S 0.5070 1.3730 -0.0830 S.3 1 UNK -0.1224 9 C6 0.0850 1.0500 -1.8650 C.3 1 UNK 0.0042 10 C7 -0.0340 -0.4440 -2.1830 C.3 1 UNK -0.0532 11 C8 1.1480 1.6910 -2.7710 C.3 1 UNK -0.0532 12 H 5.3720 1.2951 -0.1984 H 1 UNK 0.0654 13 H1 3.5257 -2.3201 0.8925 H 1 UNK 0.0654 14 H2 1.3457 -1.2779 0.6535 H 1 UNK 0.0630 15 H3 3.1932 2.3369 -0.4371 H 1 UNK 0.0630 16 H4 6.6144 -0.6794 0.3346 H 1 UNK 0.2921 17 H5 -0.8737 1.4881 -2.0488 H 1 UNK 0.0410 18 H6 0.9081 -0.9213 -2.0113 H 1 UNK 0.0240 19 H7 -0.3158 -0.5692 -3.2076 H 1 UNK 0.0240 20 H8 -0.7774 -0.8848 -1.5522 H 1 UNK 0.0240 21 H9 2.1000 1.2431 -2.5759 H 1 UNK 0.0240 22 H10 1.2003 2.7410 -2.5718 H 1 UNK 0.0240 23 H11 0.8839 1.5352 -3.7961 H 1 UNK 0.0240 @BOND 1 11 9 1 2 10 9 1 3 9 8 1 4 6 1 ar 5 6 5 ar 6 8 5 1 7 1 2 ar 8 5 4 ar 9 2 7 1 10 2 3 ar 11 4 3 ar 12 1 12 1 13 3 13 1 14 4 14 1 15 6 15 1 16 7 16 1 17 9 17 1 18 10 18 1 19 10 19 1 20 10 20 1 21 11 21 1 22 11 22 1 23 11 23 1 @MOLECULE FDBF03086 26 26 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.8400 1.0360 0.8890 C.ar 1 UNK 0.0004 2 C1 -4.5500 -0.0700 0.4930 C.ar 1 UNK 0.1206 3 C2 -4.3250 -0.5800 -0.7860 C.ar 1 UNK -0.0189 4 C3 -3.3980 0.0340 -1.6280 C.ar 1 UNK -0.0451 5 C4 -2.6960 1.1570 -1.1920 C.ar 1 UNK 0.0052 6 C5 -2.9200 1.6660 0.0870 C.ar 1 UNK -0.0414 7 O -5.4560 -0.6710 1.3170 O.3 1 UNK -0.5065 8 C6 -4.0740 1.6130 2.2960 C.3 1 UNK -0.0092 9 C7 -5.5290 2.0650 2.5520 C.3 1 UNK -0.0559 10 C8 -3.7350 0.5440 3.3580 C.3 1 UNK -0.0559 11 C9 -3.1690 2.8450 2.5080 C.3 1 UNK -0.0559 12 S -1.5110 1.9410 -2.2680 S.3 1 UNK -0.1426 13 H -4.8443 -1.4113 -1.1089 H 1 UNK 0.0654 14 H1 -3.2316 -0.3431 -2.5741 H 1 UNK 0.0630 15 H2 -2.4068 2.4960 0.4227 H 1 UNK 0.0632 16 H3 -5.9283 -1.4251 1.0233 H 1 UNK 0.2921 17 H4 -5.8030 2.8089 1.8334 H 1 UNK 0.0238 18 H5 -5.6070 2.4750 3.5373 H 1 UNK 0.0238 19 H6 -6.1847 1.2242 2.4626 H 1 UNK 0.0238 20 H7 -2.7307 0.2040 3.2139 H 1 UNK 0.0238 21 H8 -4.4085 -0.2817 3.2606 H 1 UNK 0.0238 22 H9 -3.8309 0.9691 4.3352 H 1 UNK 0.0238 23 H10 -3.4007 3.5883 1.7740 H 1 UNK 0.0238 24 H11 -2.1436 2.5553 2.4108 H 1 UNK 0.0238 25 H12 -3.3353 3.2456 3.4861 H 1 UNK 0.0238 26 H13 -1.4639 1.2746 -3.4526 H 1 UNK 0.1071 @BOND 1 12 5 1 2 4 5 ar 3 4 3 ar 4 5 6 ar 5 3 2 ar 6 6 1 ar 7 2 1 ar 8 2 7 1 9 1 8 1 10 8 11 1 11 8 9 1 12 8 10 1 13 3 13 1 14 4 14 1 15 6 15 1 16 7 16 1 17 9 17 1 18 9 18 1 19 9 19 1 20 10 20 1 21 10 21 1 22 10 22 1 23 11 23 1 24 11 24 1 25 11 25 1 26 12 26 1 @MOLECULE FDBF03087 18 18 0 0 0 SMALL GASTEIGER @ATOM 1 C 7.0380 4.3720 -0.8230 C.3 1 UNK 0.0046 2 O 7.7900 6.7640 0.0740 O.2 1 UNK -0.2527 3 C1 6.8980 6.2260 0.7110 C.2 1 UNK 0.3020 4 N 6.4430 5.0020 0.3450 N.am 1 UNK -0.2886 5 C2 5.3690 4.3610 1.0900 C.3 1 UNK 0.0172 6 C3 5.3930 4.7790 2.5680 C.3 1 UNK -0.0214 7 C4 5.3190 6.3130 2.5760 C.3 1 UNK 0.0145 8 N1 6.3930 6.8820 1.7800 N.am 1 UNK -0.2992 9 H 7.8039 5.0058 -1.2188 H 1 UNK 0.0429 10 H1 6.2847 4.2158 -1.5666 H 1 UNK 0.0429 11 H2 7.4632 3.4309 -0.5429 H 1 UNK 0.0429 12 H3 5.4846 3.2992 1.0255 H 1 UNK 0.0465 13 H4 4.4344 4.6647 0.6667 H 1 UNK 0.0465 14 H5 6.2980 4.4481 3.0332 H 1 UNK 0.0295 15 H6 4.5797 4.3448 3.1111 H 1 UNK 0.0295 16 H7 4.3786 6.6216 2.1693 H 1 UNK 0.0463 17 H8 5.4178 6.6574 3.5842 H 1 UNK 0.0463 18 H9 6.7602 7.7623 2.0237 H 1 UNK 0.1502 @BOND 1 1 4 1 2 2 3 2 3 4 3 am 4 4 5 1 5 3 8 am 6 5 6 1 7 8 7 1 8 6 7 1 9 1 9 1 10 1 10 1 11 1 11 1 12 5 12 1 13 5 13 1 14 6 14 1 15 6 15 1 16 7 16 1 17 7 17 1 18 8 18 1 @MOLECULE FDBF03088 27 27 0 0 0 SMALL GASTEIGER @ATOM 1 C 7.0380 4.3720 -0.8230 C.3 1 UNK 0.0185 2 O 7.7900 6.7640 0.0740 O.2 1 UNK -0.2526 3 C1 6.8980 6.2260 0.7110 C.2 1 UNK 0.3022 4 N 6.4430 5.0020 0.3450 N.am 1 UNK -0.2854 5 C2 5.3690 4.3610 1.0900 C.3 1 UNK 0.0176 6 C3 5.3930 4.7790 2.5680 C.3 1 UNK -0.0214 7 C4 5.3190 6.3130 2.5760 C.3 1 UNK 0.0145 8 N1 6.3930 6.8820 1.7800 N.am 1 UNK -0.2992 9 C5 6.1820 4.5290 -2.0970 C.3 1 UNK -0.0308 10 C6 6.0930 6.0180 -2.4790 C.3 1 UNK -0.0612 11 C7 4.7610 3.9740 -1.8860 C.3 1 UNK -0.0612 12 H 7.9954 4.8163 -0.9990 H 1 UNK 0.0467 13 H1 7.1143 3.3248 -0.6168 H 1 UNK 0.0467 14 H2 5.4846 3.2992 1.0255 H 1 UNK 0.0465 15 H3 4.4344 4.6647 0.6667 H 1 UNK 0.0465 16 H4 6.2980 4.4481 3.0332 H 1 UNK 0.0295 17 H5 4.5797 4.3448 3.1111 H 1 UNK 0.0295 18 H6 4.3786 6.6216 2.1693 H 1 UNK 0.0463 19 H7 5.4178 6.6574 3.5842 H 1 UNK 0.0463 20 H8 6.7602 7.7623 2.0237 H 1 UNK 0.1502 21 H9 6.6501 3.9738 -2.8829 H 1 UNK 0.0311 22 H10 5.6236 6.5622 -1.6862 H 1 UNK 0.0233 23 H11 5.5159 6.1227 -3.3739 H 1 UNK 0.0233 24 H12 7.0776 6.4038 -2.6423 H 1 UNK 0.0233 25 H13 4.2780 4.5191 -1.1021 H 1 UNK 0.0233 26 H14 4.8182 2.9396 -1.6184 H 1 UNK 0.0233 27 H15 4.1996 4.0778 -2.7909 H 1 UNK 0.0233 @BOND 1 10 9 1 2 9 11 1 3 9 1 1 4 1 4 1 5 2 3 2 6 4 3 am 7 4 5 1 8 3 8 am 9 5 6 1 10 8 7 1 11 6 7 1 12 1 12 1 13 1 13 1 14 5 14 1 15 5 15 1 16 6 16 1 17 6 17 1 18 7 18 1 19 7 19 1 20 8 20 1 21 9 21 1 22 10 22 1 23 10 23 1 24 10 24 1 25 11 25 1 26 11 26 1 27 11 27 1 @MOLECULE FDBF03089 26 26 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.6750 -3.7240 -2.1260 C.3 1 UNK 0.1650 2 C1 1.6000 -3.8980 -0.0130 C.ar 1 UNK 0.1270 3 C2 1.6680 -4.8130 1.0410 C.ar 1 UNK -0.0085 4 C3 1.6470 -4.3650 2.3640 C.ar 1 UNK -0.0554 5 C4 1.5630 -2.9980 2.6380 C.ar 1 UNK -0.0610 6 C5 1.4680 -2.0840 1.5850 C.ar 1 UNK -0.0554 7 C6 1.4710 -2.5310 0.2620 C.ar 1 UNK -0.0085 8 C7 1.3290 -1.5070 -0.8600 C.3 1 UNK -0.0362 9 C8 1.7700 -6.3080 0.7550 C.3 1 UNK -0.0362 10 O 1.6670 -4.3620 -1.3290 O.3 1 UNK -0.4823 11 O1 4.6830 -4.8070 -1.5070 O.2 1 UNK -0.2723 12 C9 4.0070 -3.7930 -1.4350 C.2 1 UNK 0.2481 13 N 4.3640 -2.6890 -0.7520 N.am 1 UNK -0.3265 14 H 2.7423 -4.2187 -3.0724 H 1 UNK 0.0795 15 H1 2.4089 -2.6973 -2.2672 H 1 UNK 0.0795 16 H2 1.6936 -5.0445 3.1394 H 1 UNK 0.0621 17 H3 1.5711 -2.6641 3.6145 H 1 UNK 0.0618 18 H4 1.3953 -1.0744 1.7860 H 1 UNK 0.0621 19 H5 1.3499 -2.0083 -1.8051 H 1 UNK 0.0279 20 H6 2.1374 -0.8078 -0.8092 H 1 UNK 0.0279 21 H7 0.4002 -0.9868 -0.7526 H 1 UNK 0.0279 22 H8 1.7731 -6.4694 -0.3028 H 1 UNK 0.0279 23 H9 0.9327 -6.8124 1.1903 H 1 UNK 0.0279 24 H10 2.6757 -6.6909 1.1768 H 1 UNK 0.0279 25 H11 3.7682 -1.9054 -0.7369 H 1 UNK 0.1450 26 H12 5.2208 -2.6654 -0.2677 H 1 UNK 0.1450 @BOND 1 1 12 1 2 1 10 1 3 11 12 2 4 12 13 am 5 10 2 1 6 8 7 1 7 2 7 ar 8 2 3 ar 9 7 6 ar 10 9 3 1 11 3 4 ar 12 6 5 ar 13 4 5 ar 14 1 14 1 15 1 15 1 16 4 16 1 17 5 17 1 18 6 18 1 19 8 19 1 20 8 20 1 21 8 21 1 22 9 22 1 23 9 23 1 24 9 24 1 25 13 25 1 26 13 26 1 @MOLECULE FDBF03090 13 12 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.6750 -3.7240 -2.1260 C.3 1 UNK 0.1202 2 O 1.6670 -4.3620 -1.3290 O.3 1 UNK -0.3858 3 O1 4.6830 -4.8070 -1.5070 O.2 1 UNK -0.2733 4 C1 4.0070 -3.7930 -1.4350 C.2 1 UNK 0.2383 5 N 4.3640 -2.6890 -0.7520 N.am 1 UNK -0.3165 6 C2 5.6090 -2.6800 -0.0070 C.3 1 UNK 0.0001 7 H 2.7423 -4.2187 -3.0724 H 1 UNK 0.0654 8 H1 2.4089 -2.6973 -2.2672 H 1 UNK 0.0654 9 H2 1.9014 -5.2939 -1.1965 H 1 UNK 0.2100 10 H3 3.7843 -1.8933 -0.7581 H 1 UNK 0.1484 11 H4 6.0982 -3.6251 -0.1185 H 1 UNK 0.0426 12 H5 5.4038 -2.5046 1.0284 H 1 UNK 0.0426 13 H6 6.2431 -1.9037 -0.3815 H 1 UNK 0.0426 @BOND 1 1 4 1 2 1 2 1 3 3 4 2 4 4 5 am 5 5 6 1 6 1 7 1 7 1 8 1 8 2 9 1 9 5 10 1 10 6 11 1 11 6 12 1 12 6 13 1 @MOLECULE FDBF03091 19 18 0 0 0 SMALL GASTEIGER @ATOM 1 C 5.4400 -0.1380 0.0090 C.3 1 UNK -0.0282 2 C1 6.7470 0.6480 -0.2110 C.3 1 UNK -0.0629 3 O 4.6830 -4.8070 -1.5070 O.2 1 UNK -0.2795 4 C2 4.0070 -3.7930 -1.4350 C.2 1 UNK 0.2000 5 N 4.3640 -2.6890 -0.7520 N.am 1 UNK -0.3154 6 O1 4.7210 -1.4770 1.8960 O.3 1 UNK -0.3903 7 C3 5.6970 -1.4030 0.8530 C.3 1 UNK 0.0704 8 C4 5.6090 -2.6800 -0.0070 C.3 1 UNK 0.0374 9 H 5.0394 -0.4253 -0.9407 H 1 UNK 0.0288 10 H1 4.7472 0.4880 0.5316 H 1 UNK 0.0288 11 H2 7.4496 0.0328 -0.7333 H 1 UNK 0.0231 12 H3 7.1563 0.9317 0.7360 H 1 UNK 0.0231 13 H4 6.5427 1.5253 -0.7885 H 1 UNK 0.0231 14 H5 3.1018 -3.7813 -1.9305 H 1 UNK 0.1251 15 H6 3.7843 -1.8933 -0.7581 H 1 UNK 0.1485 16 H7 4.8782 -2.2713 2.4301 H 1 UNK 0.2098 17 H8 6.6836 -1.3381 1.2621 H 1 UNK 0.0609 18 H9 6.4317 -2.7047 -0.6907 H 1 UNK 0.0487 19 H10 5.6435 -3.5378 0.6317 H 1 UNK 0.0487 @BOND 1 3 4 2 2 4 5 am 3 5 8 1 4 2 1 1 5 8 7 1 6 1 7 1 7 7 6 1 8 1 9 1 9 1 10 1 10 2 11 1 11 2 12 1 12 2 13 1 13 4 14 1 14 5 15 1 15 6 16 1 16 7 17 1 17 8 18 1 18 8 19 1 @MOLECULE FDBF03092 16 15 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.6750 -3.7240 -2.1260 C.3 1 UNK 0.1202 2 O 4.6830 -4.8070 -1.5070 O.2 1 UNK -0.2733 3 C1 4.0070 -3.7930 -1.4350 C.2 1 UNK 0.2385 4 N 4.3640 -2.6890 -0.7520 N.am 1 UNK -0.3137 5 O1 1.6670 -4.3620 -1.3290 O.3 1 UNK -0.3858 6 C2 6.8170 -2.7860 -0.9570 C.3 1 UNK -0.0495 7 C3 5.6090 -2.6800 -0.0070 C.3 1 UNK 0.0088 8 H 2.7423 -4.2187 -3.0724 H 1 UNK 0.0654 9 H1 2.4089 -2.6973 -2.2672 H 1 UNK 0.0654 10 H2 3.7843 -1.8933 -0.7581 H 1 UNK 0.1487 11 H3 1.9014 -5.2939 -1.1965 H 1 UNK 0.2100 12 H4 7.7218 -2.7774 -0.3858 H 1 UNK 0.0245 13 H5 6.8136 -1.9560 -1.6323 H 1 UNK 0.0245 14 H6 6.7547 -3.6982 -1.5128 H 1 UNK 0.0245 15 H7 5.6787 -1.7681 0.5484 H 1 UNK 0.0459 16 H8 5.6185 -3.5211 0.6543 H 1 UNK 0.0459 @BOND 1 1 3 1 2 1 5 1 3 2 3 2 4 3 4 am 5 6 7 1 6 4 7 1 7 1 8 1 8 1 9 1 9 4 10 1 10 5 11 1 11 6 12 1 12 6 13 1 13 6 14 1 14 7 15 1 15 7 16 1 @MOLECULE FDBF03093 19 18 0 0 0 SMALL GASTEIGER @ATOM 1 C 5.4400 -0.1380 0.0090 C.3 1 UNK -0.0115 2 C1 6.7470 0.6480 -0.2110 C.3 1 UNK 0.0221 3 C2 7.5000 0.0830 -1.4320 C.3 1 UNK -0.0466 4 O 4.7210 -1.4770 1.8960 O.3 1 UNK -0.3949 5 C3 5.6970 -1.4030 0.8530 C.3 1 UNK 0.0459 6 O1 8.6080 2.6620 -0.4630 O.2 1 UNK -0.2795 7 C4 7.4250 2.9440 -0.5590 C.2 1 UNK 0.2002 8 N 6.4260 2.0450 -0.4460 N.am 1 UNK -0.3152 9 H 5.0394 -0.4253 -0.9407 H 1 UNK 0.0305 10 H1 4.7472 0.4880 0.5316 H 1 UNK 0.0305 11 H2 7.3678 0.5569 0.6558 H 1 UNK 0.0496 12 H3 6.8844 0.1711 -2.3028 H 1 UNK 0.0247 13 H4 7.7323 -0.9476 -1.2622 H 1 UNK 0.0247 14 H5 8.4058 0.6334 -1.5784 H 1 UNK 0.0247 15 H6 4.8782 -2.2713 2.4301 H 1 UNK 0.2094 16 H7 6.6762 -1.3548 1.2816 H 1 UNK 0.0558 17 H8 5.6264 -2.2711 0.2315 H 1 UNK 0.0558 18 H9 7.1737 3.9289 -0.7373 H 1 UNK 0.1251 19 H10 5.4877 2.3330 -0.5221 H 1 UNK 0.1487 @BOND 1 3 2 1 2 7 6 2 3 7 8 am 4 8 2 1 5 2 1 1 6 1 5 1 7 5 4 1 8 1 9 1 9 1 10 1 10 2 11 1 11 3 12 1 12 3 13 1 13 3 14 1 14 4 15 1 15 5 16 1 16 5 17 1 17 7 18 1 18 8 19 1 @MOLECULE FDBF03094 29 29 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.6750 -3.7240 -2.1260 C.3 1 UNK 0.1652 2 C1 1.6000 -3.8980 -0.0130 C.ar 1 UNK 0.1270 3 C2 1.6680 -4.8130 1.0410 C.ar 1 UNK -0.0085 4 C3 1.6470 -4.3650 2.3640 C.ar 1 UNK -0.0554 5 C4 1.5630 -2.9980 2.6380 C.ar 1 UNK -0.0610 6 C5 1.4680 -2.0840 1.5850 C.ar 1 UNK -0.0554 7 C6 1.4710 -2.5310 0.2620 C.ar 1 UNK -0.0085 8 C7 1.3290 -1.5070 -0.8600 C.3 1 UNK -0.0362 9 C8 1.7700 -6.3080 0.7550 C.3 1 UNK -0.0362 10 O 1.6670 -4.3620 -1.3290 O.3 1 UNK -0.4822 11 O1 4.6830 -4.8070 -1.5070 O.2 1 UNK -0.2721 12 C9 4.0070 -3.7930 -1.4350 C.2 1 UNK 0.2504 13 N 4.3640 -2.6890 -0.7520 N.am 1 UNK -0.3156 14 C10 5.6090 -2.6800 -0.0070 C.3 1 UNK 0.0002 15 H 2.7423 -4.2187 -3.0724 H 1 UNK 0.0795 16 H1 2.4089 -2.6973 -2.2672 H 1 UNK 0.0795 17 H2 1.6936 -5.0445 3.1394 H 1 UNK 0.0621 18 H3 1.5711 -2.6641 3.6145 H 1 UNK 0.0618 19 H4 1.3953 -1.0744 1.7860 H 1 UNK 0.0621 20 H5 1.3499 -2.0083 -1.8051 H 1 UNK 0.0279 21 H6 2.1374 -0.8078 -0.8092 H 1 UNK 0.0279 22 H7 0.4002 -0.9868 -0.7526 H 1 UNK 0.0279 23 H8 1.7731 -6.4694 -0.3028 H 1 UNK 0.0279 24 H9 0.9327 -6.8124 1.1903 H 1 UNK 0.0279 25 H10 2.6757 -6.6909 1.1768 H 1 UNK 0.0279 26 H11 3.7843 -1.8933 -0.7581 H 1 UNK 0.1485 27 H12 6.0982 -3.6251 -0.1185 H 1 UNK 0.0426 28 H13 5.4038 -2.5046 1.0284 H 1 UNK 0.0426 29 H14 6.2431 -1.9037 -0.3815 H 1 UNK 0.0426 @BOND 1 1 12 1 2 1 10 1 3 11 12 2 4 12 13 am 5 10 2 1 6 8 7 1 7 13 14 1 8 2 7 ar 9 2 3 ar 10 7 6 ar 11 9 3 1 12 3 4 ar 13 6 5 ar 14 4 5 ar 15 1 15 1 16 1 16 1 17 4 17 1 18 5 18 1 19 6 19 1 20 8 20 1 21 8 21 1 22 8 22 1 23 9 23 1 24 9 24 1 25 9 25 1 26 13 26 1 27 14 27 1 28 14 28 1 29 14 29 1 @MOLECULE FDBF03095 22 21 0 0 0 SMALL GASTEIGER @ATOM 1 C 7.0380 4.3720 -0.8230 C.3 1 UNK 0.0122 2 C1 5.4400 -0.1380 0.0090 C.3 1 UNK -0.0115 3 C2 6.7470 0.6480 -0.2110 C.3 1 UNK 0.0224 4 C3 7.5000 0.0830 -1.4320 C.3 1 UNK -0.0466 5 O 4.7210 -1.4770 1.8960 O.3 1 UNK -0.3949 6 C4 5.6970 -1.4030 0.8530 C.3 1 UNK 0.0459 7 O1 8.6080 2.6620 -0.4630 O.2 1 UNK -0.2761 8 C5 7.4250 2.9440 -0.5590 C.2 1 UNK 0.2101 9 N 6.4260 2.0450 -0.4460 N.am 1 UNK -0.3129 10 H 7.9200 4.9741 -0.8896 H 1 UNK 0.0322 11 H1 6.4224 4.7283 -0.0236 H 1 UNK 0.0322 12 H2 6.4960 4.4303 -1.7438 H 1 UNK 0.0322 13 H3 5.0394 -0.4253 -0.9407 H 1 UNK 0.0305 14 H4 4.7472 0.4880 0.5316 H 1 UNK 0.0305 15 H5 7.3678 0.5569 0.6558 H 1 UNK 0.0496 16 H6 6.8844 0.1711 -2.3028 H 1 UNK 0.0247 17 H7 7.7323 -0.9476 -1.2622 H 1 UNK 0.0247 18 H8 8.4058 0.6334 -1.5784 H 1 UNK 0.0247 19 H9 4.8782 -2.2713 2.4301 H 1 UNK 0.2094 20 H10 6.6762 -1.3548 1.2816 H 1 UNK 0.0558 21 H11 5.6264 -2.2711 0.2315 H 1 UNK 0.0558 22 H12 5.4877 2.3330 -0.5221 H 1 UNK 0.1489 @BOND 1 4 3 1 2 1 8 1 3 8 7 2 4 8 9 am 5 9 3 1 6 3 2 1 7 2 6 1 8 6 5 1 9 1 10 1 10 1 11 1 11 1 12 1 12 2 13 1 13 2 14 1 14 3 15 1 15 4 16 1 16 4 17 1 17 4 18 1 18 5 19 1 19 6 20 1 20 6 21 1 21 9 22 1 @MOLECULE FDBF03096 28 28 0 0 0 SMALL GASTEIGER @ATOM 1 C 7.0380 4.3720 -0.8230 C.3 1 UNK 0.0122 2 C1 5.4400 -0.1380 0.0090 C.3 1 UNK -0.0463 3 C2 6.7470 0.6480 -0.2110 C.3 1 UNK 0.0242 4 C3 7.5000 0.0830 -1.4320 C.3 1 UNK -0.0094 5 C4 8.8890 -0.4230 -1.0480 C.ar 1 UNK -0.0456 6 C5 9.4770 -0.0700 0.1710 C.ar 1 UNK -0.0585 7 C6 10.7420 -0.5580 0.5080 C.ar 1 UNK -0.0615 8 C7 11.4180 -1.4080 -0.3700 C.ar 1 UNK -0.0617 9 C8 10.8370 -1.7560 -1.5920 C.ar 1 UNK -0.0615 10 C9 9.5780 -1.2550 -1.9340 C.ar 1 UNK -0.0585 11 O 8.6080 2.6620 -0.4630 O.2 1 UNK -0.2761 12 C10 7.4250 2.9440 -0.5590 C.2 1 UNK 0.2101 13 N 6.4260 2.0450 -0.4460 N.am 1 UNK -0.3126 14 H 7.9200 4.9741 -0.8896 H 1 UNK 0.0322 15 H1 6.4224 4.7283 -0.0236 H 1 UNK 0.0322 16 H2 6.4960 4.4303 -1.7438 H 1 UNK 0.0322 17 H3 5.6686 -1.1687 0.1829 H 1 UNK 0.0248 18 H4 4.8213 -0.0515 -0.8597 H 1 UNK 0.0248 19 H5 4.9225 0.2605 0.8566 H 1 UNK 0.0248 20 H6 7.3678 0.5569 0.6558 H 1 UNK 0.0499 21 H7 6.9361 -0.7278 -1.8436 H 1 UNK 0.0331 22 H8 7.6153 0.8692 -2.1486 H 1 UNK 0.0331 23 H9 8.9751 0.5526 0.8233 H 1 UNK 0.0620 24 H10 11.1765 -0.2906 1.4050 H 1 UNK 0.0618 25 H11 12.3469 -1.7791 -0.1161 H 1 UNK 0.0618 26 H12 11.3372 -2.3826 -2.2417 H 1 UNK 0.0618 27 H13 9.1561 -1.5002 -2.8433 H 1 UNK 0.0620 28 H14 5.4877 2.3330 -0.5221 H 1 UNK 0.1490 @BOND 1 10 9 ar 2 10 5 ar 3 9 8 ar 4 4 5 1 5 4 3 1 6 5 6 ar 7 1 12 1 8 12 11 2 9 12 13 am 10 13 3 1 11 8 7 ar 12 3 2 1 13 6 7 ar 14 1 14 1 15 1 15 1 16 1 16 1 17 2 17 1 18 2 18 1 19 2 19 1 20 3 20 1 21 4 21 1 22 4 22 1 23 6 23 1 24 7 24 1 25 8 25 1 26 9 26 1 27 10 27 1 28 13 28 1 @MOLECULE FDBF03097 22 21 0 0 0 SMALL GASTEIGER @ATOM 1 C 5.4400 -0.1380 0.0090 C.3 1 UNK -0.0089 2 C1 6.7470 0.6480 -0.2110 C.3 1 UNK 0.0224 3 C2 7.5000 0.0830 -1.4320 C.3 1 UNK -0.0466 4 O 4.7210 -1.4770 1.8960 O.3 1 UNK -0.3920 5 C3 5.6970 -1.4030 0.8530 C.3 1 UNK 0.0541 6 O1 8.6080 2.6620 -0.4630 O.2 1 UNK -0.2795 7 C4 7.4250 2.9440 -0.5590 C.2 1 UNK 0.2002 8 N 6.4260 2.0450 -0.4460 N.am 1 UNK -0.3152 9 C5 5.6090 -2.6800 -0.0070 C.3 1 UNK -0.0389 10 H 5.0394 -0.4253 -0.9407 H 1 UNK 0.0308 11 H1 4.7472 0.4880 0.5316 H 1 UNK 0.0308 12 H2 7.3678 0.5569 0.6558 H 1 UNK 0.0496 13 H3 6.8844 0.1711 -2.3028 H 1 UNK 0.0247 14 H4 7.7323 -0.9476 -1.2622 H 1 UNK 0.0247 15 H5 8.4058 0.6334 -1.5784 H 1 UNK 0.0247 16 H6 4.8782 -2.2713 2.4301 H 1 UNK 0.2098 17 H7 6.6836 -1.3381 1.2621 H 1 UNK 0.0591 18 H8 7.1737 3.9289 -0.7373 H 1 UNK 0.1251 19 H9 5.4877 2.3330 -0.5221 H 1 UNK 0.1487 20 H10 4.6274 -2.7615 -0.4250 H 1 UNK 0.0254 21 H11 5.8088 -3.5357 0.6036 H 1 UNK 0.0254 22 H12 6.3297 -2.6289 -0.7962 H 1 UNK 0.0254 @BOND 1 3 2 1 2 7 6 2 3 7 8 am 4 8 2 1 5 2 1 1 6 9 5 1 7 1 5 1 8 5 4 1 9 1 10 1 10 1 11 1 11 2 12 1 12 3 13 1 13 3 14 1 14 3 15 1 15 4 16 1 16 5 17 1 17 7 18 1 18 8 19 1 19 9 20 1 20 9 21 1 21 9 22 1 @MOLECULE FDBF03098 22 21 0 0 0 SMALL GASTEIGER @ATOM 1 C 5.4400 -0.1380 0.0090 C.3 1 UNK -0.0280 2 C1 6.7470 0.6480 -0.2110 C.3 1 UNK -0.0629 3 C2 6.8170 -2.7860 -0.9570 C.3 1 UNK -0.0442 4 O 4.7210 -1.4770 1.8960 O.3 1 UNK -0.3900 5 C3 5.6970 -1.4030 0.8530 C.3 1 UNK 0.0730 6 O1 4.6830 -4.8070 -1.5070 O.2 1 UNK -0.2795 7 C4 4.0070 -3.7930 -1.4350 C.2 1 UNK 0.2002 8 N 4.3640 -2.6890 -0.7520 N.am 1 UNK -0.3128 9 C5 5.6090 -2.6800 -0.0070 C.3 1 UNK 0.0459 10 H 5.0394 -0.4253 -0.9407 H 1 UNK 0.0288 11 H1 4.7472 0.4880 0.5316 H 1 UNK 0.0288 12 H2 7.4496 0.0328 -0.7333 H 1 UNK 0.0231 13 H3 7.1563 0.9317 0.7360 H 1 UNK 0.0231 14 H4 6.5427 1.5253 -0.7885 H 1 UNK 0.0231 15 H5 6.7336 -3.6781 -1.5419 H 1 UNK 0.0248 16 H6 7.7198 -2.8186 -0.3837 H 1 UNK 0.0248 17 H7 6.8367 -1.9350 -1.6053 H 1 UNK 0.0248 18 H8 4.8782 -2.2713 2.4301 H 1 UNK 0.2099 19 H9 6.6836 -1.3381 1.2621 H 1 UNK 0.0611 20 H10 3.1018 -3.7813 -1.9305 H 1 UNK 0.1251 21 H11 3.7843 -1.8933 -0.7581 H 1 UNK 0.1488 22 H12 5.6280 -3.5317 0.6404 H 1 UNK 0.0521 @BOND 1 6 7 2 2 7 8 am 3 3 9 1 4 8 9 1 5 2 1 1 6 9 5 1 7 1 5 1 8 5 4 1 9 1 10 1 10 1 11 1 11 2 12 1 12 2 13 1 13 2 14 1 14 3 15 1 15 3 16 1 16 3 17 1 17 4 18 1 18 5 19 1 19 7 20 1 20 8 21 1 21 9 22 1 @MOLECULE FDBF03099 22 21 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.6750 -3.7240 -2.1260 C.3 1 UNK 0.0121 2 C1 5.4400 -0.1380 0.0090 C.3 1 UNK -0.0282 3 C2 6.7470 0.6480 -0.2110 C.3 1 UNK -0.0629 4 O 4.6830 -4.8070 -1.5070 O.2 1 UNK -0.2761 5 C3 4.0070 -3.7930 -1.4350 C.2 1 UNK 0.2100 6 N 4.3640 -2.6890 -0.7520 N.am 1 UNK -0.3131 7 O1 4.7210 -1.4770 1.8960 O.3 1 UNK -0.3903 8 C4 5.6970 -1.4030 0.8530 C.3 1 UNK 0.0704 9 C5 5.6090 -2.6800 -0.0070 C.3 1 UNK 0.0376 10 H 2.4894 -4.6464 -2.6356 H 1 UNK 0.0322 11 H1 2.6811 -2.9209 -2.8330 H 1 UNK 0.0322 12 H2 1.9057 -3.5556 -1.4016 H 1 UNK 0.0322 13 H3 5.0394 -0.4253 -0.9407 H 1 UNK 0.0288 14 H4 4.7472 0.4880 0.5316 H 1 UNK 0.0288 15 H5 7.4496 0.0328 -0.7333 H 1 UNK 0.0231 16 H6 7.1563 0.9317 0.7360 H 1 UNK 0.0231 17 H7 6.5427 1.5253 -0.7885 H 1 UNK 0.0231 18 H8 3.7843 -1.8933 -0.7581 H 1 UNK 0.1488 19 H9 4.8782 -2.2713 2.4301 H 1 UNK 0.2098 20 H10 6.6836 -1.3381 1.2621 H 1 UNK 0.0609 21 H11 6.4317 -2.7047 -0.6907 H 1 UNK 0.0487 22 H12 5.6435 -3.5378 0.6317 H 1 UNK 0.0487 @BOND 1 1 5 1 2 4 5 2 3 5 6 am 4 6 9 1 5 3 2 1 6 9 8 1 7 2 8 1 8 8 7 1 9 1 10 1 10 1 11 1 11 1 12 1 12 2 13 1 13 2 14 1 14 3 15 1 15 3 16 1 16 3 17 1 17 6 18 1 18 7 19 1 19 8 20 1 20 9 21 1 21 9 22 1 @MOLECULE FDBF03100 22 21 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.6750 -3.7240 -2.1260 C.3 1 UNK 0.0122 2 C1 5.4400 -0.1380 0.0090 C.3 1 UNK -0.0372 3 O 4.6830 -4.8070 -1.5070 O.2 1 UNK -0.2761 4 C2 4.0070 -3.7930 -1.4350 C.2 1 UNK 0.2102 5 N 4.3640 -2.6890 -0.7520 N.am 1 UNK -0.3105 6 O1 4.7210 -1.4770 1.8960 O.3 1 UNK -0.3902 7 C3 5.6970 -1.4030 0.8530 C.3 1 UNK 0.0705 8 C4 6.8170 -2.7860 -0.9570 C.3 1 UNK -0.0442 9 C5 5.6090 -2.6800 -0.0070 C.3 1 UNK 0.0459 10 H 2.4894 -4.6464 -2.6356 H 1 UNK 0.0322 11 H1 2.6811 -2.9209 -2.8330 H 1 UNK 0.0322 12 H2 1.9057 -3.5556 -1.4016 H 1 UNK 0.0322 13 H3 6.1675 -0.0773 -0.7733 H 1 UNK 0.0255 14 H4 5.5140 0.7281 0.6329 H 1 UNK 0.0255 15 H5 4.4602 -0.1872 -0.4182 H 1 UNK 0.0255 16 H6 3.7843 -1.8933 -0.7581 H 1 UNK 0.1490 17 H7 4.8782 -2.2713 2.4301 H 1 UNK 0.2098 18 H8 6.6836 -1.3381 1.2621 H 1 UNK 0.0609 19 H9 6.7336 -3.6781 -1.5419 H 1 UNK 0.0248 20 H10 7.7198 -2.8186 -0.3837 H 1 UNK 0.0248 21 H11 6.8367 -1.9350 -1.6053 H 1 UNK 0.0248 22 H12 5.6280 -3.5317 0.6404 H 1 UNK 0.0521 @BOND 1 1 4 1 2 3 4 2 3 4 5 am 4 8 9 1 5 5 9 1 6 9 7 1 7 2 7 1 8 7 6 1 9 1 10 1 10 1 11 1 11 1 12 1 12 2 13 1 13 2 14 1 14 2 15 1 15 5 16 1 16 6 17 1 17 7 18 1 18 8 19 1 19 8 20 1 20 8 21 1 21 9 22 1 @MOLECULE FDBF03101 25 24 0 0 0 SMALL GASTEIGER @ATOM 1 C 7.0380 4.3720 -0.8230 C.3 1 UNK 0.0122 2 C1 5.4400 -0.1380 0.0090 C.3 1 UNK -0.0089 3 C2 6.7470 0.6480 -0.2110 C.3 1 UNK 0.0226 4 C3 7.5000 0.0830 -1.4320 C.3 1 UNK -0.0465 5 O 4.7210 -1.4770 1.8960 O.3 1 UNK -0.3920 6 C4 5.6970 -1.4030 0.8530 C.3 1 UNK 0.0541 7 O1 8.6080 2.6620 -0.4630 O.2 1 UNK -0.2761 8 C5 7.4250 2.9440 -0.5590 C.2 1 UNK 0.2101 9 N 6.4260 2.0450 -0.4460 N.am 1 UNK -0.3129 10 C6 5.6090 -2.6800 -0.0070 C.3 1 UNK -0.0389 11 H 7.9200 4.9741 -0.8896 H 1 UNK 0.0322 12 H1 6.4224 4.7283 -0.0236 H 1 UNK 0.0322 13 H2 6.4960 4.4303 -1.7438 H 1 UNK 0.0322 14 H3 5.0394 -0.4253 -0.9407 H 1 UNK 0.0308 15 H4 4.7472 0.4880 0.5316 H 1 UNK 0.0308 16 H5 7.3678 0.5569 0.6558 H 1 UNK 0.0496 17 H6 6.8844 0.1711 -2.3028 H 1 UNK 0.0247 18 H7 7.7323 -0.9476 -1.2622 H 1 UNK 0.0247 19 H8 8.4058 0.6334 -1.5784 H 1 UNK 0.0247 20 H9 4.8782 -2.2713 2.4301 H 1 UNK 0.2098 21 H10 6.6836 -1.3381 1.2621 H 1 UNK 0.0591 22 H11 5.4877 2.3330 -0.5221 H 1 UNK 0.1489 23 H12 4.6274 -2.7615 -0.4250 H 1 UNK 0.0254 24 H13 5.8088 -3.5357 0.6036 H 1 UNK 0.0254 25 H14 6.3297 -2.6289 -0.7962 H 1 UNK 0.0254 @BOND 1 4 3 1 2 1 8 1 3 8 7 2 4 8 9 am 5 9 3 1 6 3 2 1 7 10 6 1 8 2 6 1 9 6 5 1 10 1 11 1 11 1 12 1 12 1 13 1 13 2 14 1 14 2 15 1 15 3 16 1 16 4 17 1 17 4 18 1 18 4 19 1 19 5 20 1 20 6 21 1 21 9 22 1 22 10 23 1 23 10 24 1 24 10 25 1 @MOLECULE FDBF03102 25 24 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.6750 -3.7240 -2.1260 C.3 1 UNK 0.0122 2 C1 5.4400 -0.1380 0.0090 C.3 1 UNK -0.0280 3 C2 6.7470 0.6480 -0.2110 C.3 1 UNK -0.0629 4 O 4.6830 -4.8070 -1.5070 O.2 1 UNK -0.2761 5 C3 4.0070 -3.7930 -1.4350 C.2 1 UNK 0.2102 6 N 4.3640 -2.6890 -0.7520 N.am 1 UNK -0.3105 7 O1 4.7210 -1.4770 1.8960 O.3 1 UNK -0.3900 8 C4 5.6970 -1.4030 0.8530 C.3 1 UNK 0.0730 9 C5 5.6090 -2.6800 -0.0070 C.3 1 UNK 0.0462 10 C6 6.8170 -2.7860 -0.9570 C.3 1 UNK -0.0442 11 H 2.4894 -4.6464 -2.6356 H 1 UNK 0.0322 12 H1 2.6811 -2.9209 -2.8330 H 1 UNK 0.0322 13 H2 1.9057 -3.5556 -1.4016 H 1 UNK 0.0322 14 H3 5.0394 -0.4253 -0.9407 H 1 UNK 0.0288 15 H4 4.7472 0.4880 0.5316 H 1 UNK 0.0288 16 H5 7.4496 0.0328 -0.7333 H 1 UNK 0.0231 17 H6 7.1563 0.9317 0.7360 H 1 UNK 0.0231 18 H7 6.5427 1.5253 -0.7885 H 1 UNK 0.0231 19 H8 3.7843 -1.8933 -0.7581 H 1 UNK 0.1490 20 H9 4.8782 -2.2713 2.4301 H 1 UNK 0.2099 21 H10 6.6836 -1.3381 1.2621 H 1 UNK 0.0611 22 H11 5.6280 -3.5317 0.6404 H 1 UNK 0.0521 23 H12 6.8250 -1.9454 -1.6190 H 1 UNK 0.0248 24 H13 6.7441 -3.6884 -1.5273 H 1 UNK 0.0248 25 H14 7.7209 -2.7979 -0.3846 H 1 UNK 0.0248 @BOND 1 1 5 1 2 4 5 2 3 5 6 am 4 10 9 1 5 6 9 1 6 3 2 1 7 9 8 1 8 2 8 1 9 8 7 1 10 1 11 1 11 1 12 1 12 1 13 1 13 2 14 1 14 2 15 1 15 3 16 1 16 3 17 1 17 3 18 1 18 6 19 1 19 7 20 1 20 8 21 1 21 9 22 1 22 10 23 1 23 10 24 1 24 10 25 1 @MOLECULE FDBF03103 15 15 0 0 0 SMALL GASTEIGER @ATOM 1 O 7.7900 6.7640 0.0740 O.2 1 UNK -0.2529 2 C 6.8980 6.2260 0.7110 C.2 1 UNK 0.2996 3 N 6.4430 5.0020 0.3450 N.am 1 UNK -0.2994 4 C1 5.3690 4.3610 1.0900 C.3 1 UNK 0.0145 5 C2 5.3930 4.7790 2.5680 C.3 1 UNK -0.0217 6 C3 5.3190 6.3130 2.5760 C.3 1 UNK 0.0145 7 N1 6.3930 6.8820 1.7800 N.am 1 UNK -0.2994 8 H 6.8417 4.5438 -0.4298 H 1 UNK 0.1502 9 H1 5.4846 3.2992 1.0255 H 1 UNK 0.0463 10 H2 4.4344 4.6647 0.6667 H 1 UNK 0.0463 11 H3 6.2980 4.4481 3.0332 H 1 UNK 0.0295 12 H4 4.5797 4.3448 3.1111 H 1 UNK 0.0295 13 H5 5.4043 6.6637 3.5833 H 1 UNK 0.0463 14 H6 4.3821 6.6149 2.1565 H 1 UNK 0.0463 15 H7 6.7602 7.7623 2.0237 H 1 UNK 0.1502 @BOND 1 1 2 2 2 2 3 am 3 2 7 am 4 3 4 1 5 4 5 1 6 5 6 1 7 6 7 1 8 3 8 1 9 4 9 1 10 4 10 1 11 5 11 1 12 5 12 1 13 6 13 1 14 6 14 1 15 7 15 1 @MOLECULE FDBF03104 21 22 0 0 0 SMALL GASTEIGER @ATOM 1 S 1.5500 0.9040 -1.3260 S.3 1 UNK -0.1301 2 C 1.1890 2.2280 -0.1170 C.3 1 UNK 0.0811 3 N -0.1400 1.8700 0.3880 N.am 1 UNK -0.2877 4 C1 -0.9640 0.9630 -0.3850 C.3 1 UNK 0.0299 5 C2 -0.2590 0.7340 -1.7390 C.3 1 UNK 0.0285 6 C3 0.2600 1.6650 1.6770 C.2 1 UNK 0.2191 7 O -0.3080 1.2350 2.6550 O.2 1 UNK -0.2755 8 C4 1.7140 2.0230 1.3110 C.3 1 UNK 0.0522 9 C5 -0.5170 -0.6760 -2.2720 C.3 1 UNK -0.0492 10 C6 -0.5960 1.7740 -2.8160 C.3 1 UNK -0.0492 11 H 1.4881 3.1255 -0.6169 H 1 UNK 0.0621 12 H1 -1.9304 1.3937 -0.5447 H 1 UNK 0.0478 13 H2 -1.0928 0.0362 0.1340 H 1 UNK 0.0478 14 H3 2.0951 2.9042 1.7833 H 1 UNK 0.0385 15 H4 2.5390 1.3793 1.5342 H 1 UNK 0.0385 16 H5 -0.2791 -1.3929 -1.5141 H 1 UNK 0.0243 17 H6 0.0953 -0.8498 -3.1321 H 1 UNK 0.0243 18 H7 -1.5477 -0.7719 -2.5428 H 1 UNK 0.0243 19 H8 -0.4122 2.7562 -2.4333 H 1 UNK 0.0243 20 H9 -1.6269 1.6844 -3.0881 H 1 UNK 0.0243 21 H10 0.0161 1.6065 -3.6775 H 1 UNK 0.0243 @BOND 1 1 2 1 2 1 5 1 3 2 3 1 4 2 8 1 5 3 4 1 6 3 6 am 7 4 5 1 8 5 9 1 9 5 10 1 10 6 7 2 11 6 8 1 12 2 11 1 13 4 12 1 14 4 13 1 15 8 14 1 16 8 15 1 17 9 16 1 18 9 17 1 19 9 18 1 20 10 19 1 21 10 20 1 22 10 21 1 @MOLECULE FDBF03106 23 23 0 0 0 SMALL GASTEIGER @ATOM 1 N 3.1650 -1.0620 -0.0070 N.2 1 UNK -0.2924 2 C 4.3130 -0.8970 0.5750 C.2 1 UNK 0.0750 3 N1 5.4660 -0.4520 0.0170 N.pl3 1 UNK -0.3216 4 C1 5.5230 -0.1410 -1.4110 C.3 1 UNK 0.0130 5 C2 6.5100 0.9620 -1.7860 C.3 1 UNK -0.0372 6 C3 6.4130 2.2150 -0.9160 C.3 1 UNK -0.0516 7 C4 7.2580 2.1280 0.3560 C.3 1 UNK -0.0516 8 C5 6.7910 1.0930 1.3780 C.3 1 UNK -0.0372 9 C6 6.6800 -0.3230 0.8190 C.3 1 UNK 0.0130 10 H 2.3949 -1.3942 0.5086 H 1 UNK 0.1875 11 H1 4.3532 -1.1317 1.5792 H 1 UNK 0.0992 12 H2 5.8033 -1.0309 -1.9348 H 1 UNK 0.0464 13 H3 4.5519 0.2186 -1.6805 H 1 UNK 0.0464 14 H4 6.3271 1.2443 -2.8018 H 1 UNK 0.0280 15 H5 7.4903 0.5600 -1.6363 H 1 UNK 0.0280 16 H6 5.3900 2.3573 -0.6364 H 1 UNK 0.0266 17 H7 6.7878 3.0344 -1.4931 H 1 UNK 0.0266 18 H8 7.2455 3.0882 0.8280 H 1 UNK 0.0266 19 H9 8.2333 1.8177 0.0438 H 1 UNK 0.0266 20 H10 5.8286 1.3883 1.7406 H 1 UNK 0.0280 21 H11 7.5306 1.0644 2.1507 H 1 UNK 0.0280 22 H12 7.5326 -0.5295 0.2063 H 1 UNK 0.0464 23 H13 6.6387 -1.0181 1.6314 H 1 UNK 0.0464 @BOND 1 5 4 1 2 5 6 1 3 4 3 1 4 6 7 1 5 1 2 2 6 3 2 1 7 3 9 1 8 7 8 1 9 9 8 1 10 1 10 1 11 2 11 1 12 4 12 1 13 4 13 1 14 5 14 1 15 5 15 1 16 6 16 1 17 6 17 1 18 7 18 1 19 7 19 1 20 8 20 1 21 8 21 1 22 9 22 1 23 9 23 1 @MOLECULE FDBF03107 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.1830 0.7350 -0.9720 C.3 1 UNK 0.0318 2 N 2.5210 0.3860 -0.5340 N.ar 1 UNK -0.2548 3 N1 3.0110 -0.8370 -0.7670 N.ar 1 UNK -0.0660 4 N2 4.2370 -0.8660 -0.2570 N.ar 1 UNK -0.1380 5 C1 4.4920 0.3590 0.2940 C.ar 1 UNK 0.0693 6 C2 3.4030 1.1760 0.1260 C.ar 1 UNK 0.0451 7 H 0.7388 -0.1043 -1.4651 H 1 UNK 0.0473 8 H1 1.2338 1.5611 -1.6501 H 1 UNK 0.0473 9 H2 0.5893 1.0057 -0.1239 H 1 UNK 0.0473 10 H3 5.3701 0.6281 0.7647 H 1 UNK 0.0864 11 H4 3.2839 2.1554 0.4289 H 1 UNK 0.0842 @BOND 1 1 2 1 2 3 2 ar 3 3 4 ar 4 2 6 ar 5 4 5 ar 6 6 5 ar 7 1 7 1 8 1 8 1 9 1 9 1 10 5 10 1 11 6 11 1 @MOLECULE FDBF03108 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 N 2.5210 0.3860 -0.5340 N.ar 1 UNK -0.2649 2 N1 3.0110 -0.8370 -0.7670 N.ar 1 UNK -0.0685 3 N2 4.2370 -0.8660 -0.2570 N.ar 1 UNK -0.1381 4 C 4.4920 0.3590 0.2940 C.ar 1 UNK 0.0690 5 C1 3.4030 1.1760 0.1260 C.ar 1 UNK 0.0423 6 H 1.6226 0.6787 -0.8103 H 1 UNK 0.1899 7 H1 5.3701 0.6281 0.7647 H 1 UNK 0.0864 8 H2 3.2839 2.1554 0.4289 H 1 UNK 0.0840 @BOND 1 1 2 ar 2 1 5 ar 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 1 6 1 7 4 7 1 8 5 8 1 @MOLECULE FDBF03109 20 19 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.3090 1.6280 0.0770 C.3 1 UNK -0.0103 2 N 0.0410 2.4640 -0.3070 N.4 1 UNK 0.2205 3 C1 3.3530 -0.3160 -1.1510 C.3 1 UNK -0.0651 4 C2 1.4000 2.8620 -0.0060 C.3 1 UNK -0.0273 5 C3 1.8790 3.8200 -1.0920 C.3 1 UNK -0.0217 6 C4 2.3900 0.8670 -1.2530 C.3 1 UNK -0.0508 7 H 3.2935 1.9449 0.3515 H 1 UNK 0.0320 8 H1 1.8914 0.9652 0.8058 H 1 UNK 0.0320 9 H2 -0.5521 3.2922 -0.3593 H 1 UNK 0.1997 10 H3 -0.3028 1.8455 0.4276 H 1 UNK 0.1997 11 H4 0.0204 1.9740 -1.2013 H 1 UNK 0.1997 12 H5 3.3902 -0.8276 -2.0900 H 1 UNK 0.0230 13 H6 3.0126 -0.9886 -0.3916 H 1 UNK 0.0230 14 H7 4.3302 0.0402 -0.9000 H 1 UNK 0.0230 15 H8 1.4356 3.3559 0.9425 H 1 UNK 0.0847 16 H9 1.8444 3.3285 -2.0418 H 1 UNK 0.0284 17 H10 2.8840 4.1221 -0.8832 H 1 UNK 0.0284 18 H11 1.2446 4.6814 -1.1129 H 1 UNK 0.0284 19 H12 1.4163 0.5042 -1.5082 H 1 UNK 0.0265 20 H13 2.7509 1.5357 -2.0063 H 1 UNK 0.0265 @BOND 1 6 3 1 2 6 1 1 3 5 4 1 4 2 4 1 5 4 1 1 6 1 7 1 7 1 8 1 8 2 9 1 9 2 10 1 10 2 11 1 11 3 12 1 12 3 13 1 13 3 14 1 14 4 15 1 15 5 16 1 16 5 17 1 17 5 18 1 18 6 19 1 19 6 20 1 @MOLECULE FDBF03111 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.7050 -0.4540 0.0170 C.3 1 UNK 0.0605 2 O 1.8670 0.3630 0.0010 O.3 1 UNK -0.2785 3 O1 4.1380 0.2500 -0.0230 O.3 1 UNK -0.2906 4 N 3.0160 -0.4760 -0.0080 N.4 1 UNK -0.0811 5 H -0.1669 0.1661 0.0239 H 1 UNK 0.0544 6 H1 0.7128 -1.0681 0.8932 H 1 UNK 0.0544 7 H2 0.6939 -1.0754 -0.8540 H 1 UNK 0.0544 8 H3 4.9062 -0.3422 -0.0289 H 1 UNK 0.2389 9 H4 3.0084 -1.0613 0.8273 H 1 UNK 0.1874 @BOND 1 3 4 1 2 4 2 1 3 2 1 1 4 1 5 1 5 1 6 1 6 1 7 1 7 3 8 1 8 4 9 1 @MOLECULE FDBF03112 12 11 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.7050 -0.4540 0.0170 C.3 1 UNK 0.0688 2 C1 -0.5260 0.4410 0.0270 C.3 1 UNK -0.0396 3 O 1.8670 0.3630 0.0010 O.3 1 UNK -0.2755 4 O1 4.1380 0.2500 -0.0230 O.3 1 UNK -0.2906 5 N 3.0160 -0.4760 -0.0080 N.4 1 UNK -0.0808 6 H 0.7097 -1.0683 0.8931 H 1 UNK 0.0578 7 H1 0.6905 -1.0812 -0.8498 H 1 UNK 0.0578 8 H2 -0.5059 1.0655 0.8956 H 1 UNK 0.0252 9 H3 -1.4076 -0.1652 0.0439 H 1 UNK 0.0252 10 H4 -0.5300 1.0519 -0.8515 H 1 UNK 0.0252 11 H5 4.9062 -0.3422 -0.0289 H 1 UNK 0.2389 12 H6 3.0084 -1.0613 0.8273 H 1 UNK 0.1874 @BOND 1 4 5 1 2 5 3 1 3 3 1 1 4 1 2 1 5 1 6 1 6 1 7 1 7 2 8 1 8 2 9 1 9 2 10 1 10 4 11 1 11 5 12 1 @MOLECULE FDBF03113 15 14 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.7050 -0.4540 0.0170 C.3 1 UNK 0.0714 2 C1 -1.8170 -0.3750 0.0280 C.3 1 UNK -0.0631 3 C2 -0.5260 0.4410 0.0270 C.3 1 UNK -0.0303 4 O 1.8670 0.3630 0.0010 O.3 1 UNK -0.2752 5 O1 4.1380 0.2500 -0.0230 O.3 1 UNK -0.2906 6 N 3.0160 -0.4760 -0.0080 N.4 1 UNK -0.0808 7 H 0.7097 -1.0683 0.8931 H 1 UNK 0.0581 8 H1 0.6905 -1.0812 -0.8498 H 1 UNK 0.0581 9 H2 -2.6575 0.2872 0.0351 H 1 UNK 0.0230 10 H3 -1.8453 -0.9967 0.8984 H 1 UNK 0.0230 11 H4 -1.8527 -0.9872 -0.8488 H 1 UNK 0.0230 12 H5 -0.5096 1.0632 -0.8434 H 1 UNK 0.0285 13 H6 -0.5029 1.0303 0.9198 H 1 UNK 0.0285 14 H7 4.9062 -0.3422 -0.0289 H 1 UNK 0.2389 15 H8 3.0084 -1.0613 0.8273 H 1 UNK 0.1874 @BOND 1 5 6 1 2 6 4 1 3 4 1 1 4 1 3 1 5 3 2 1 6 1 7 1 7 1 8 1 8 2 9 1 9 2 10 1 10 2 11 1 11 3 12 1 12 3 13 1 13 5 14 1 14 6 15 1 @MOLECULE FDBF03115 25 25 0 0 0 SMALL GASTEIGER @ATOM 1 N -1.8690 -2.2960 0.4570 N.4 1 UNK 0.2270 2 C -2.7330 -3.4350 0.1190 C.3 1 UNK -0.0334 3 C1 -3.8950 -2.9990 -0.7770 C.3 1 UNK -0.0095 4 C2 -4.7120 -1.8800 -0.1240 C.3 1 UNK -0.0294 5 C3 -3.7820 -0.7360 0.2940 C.3 1 UNK -0.0095 6 C4 -2.6240 -1.2460 1.1540 C.3 1 UNK -0.0334 7 C5 -5.8070 -1.3810 -1.0630 C.3 1 UNK -0.0265 8 C6 -6.9100 -0.6650 -0.3030 C.3 1 UNK 0.0445 9 O -7.8990 -0.2440 -1.2320 O.3 1 UNK -0.3950 10 H -1.4765 -1.9096 -0.4015 H 1 UNK 0.2013 11 H1 -1.1271 -2.6251 1.0748 H 1 UNK 0.2013 12 H2 -2.1532 -4.1729 -0.3951 H 1 UNK 0.0814 13 H3 -3.1353 -3.8369 1.0254 H 1 UNK 0.0814 14 H4 -3.5037 -2.6468 -1.7085 H 1 UNK 0.0319 15 H5 -4.5375 -3.8408 -0.9303 H 1 UNK 0.0319 16 H6 -5.1923 -2.2695 0.7492 H 1 UNK 0.0305 17 H7 -4.3430 -0.0183 0.8552 H 1 UNK 0.0319 18 H8 -3.3753 -0.2915 -0.5903 H 1 UNK 0.0319 19 H9 -3.0157 -1.6446 2.0665 H 1 UNK 0.0814 20 H10 -1.9633 -0.4283 1.3533 H 1 UNK 0.0814 21 H11 -5.3761 -0.7035 -1.7703 H 1 UNK 0.0290 22 H12 -6.2357 -2.2274 -1.5577 H 1 UNK 0.0290 23 H13 -7.3466 -1.3310 0.4117 H 1 UNK 0.0557 24 H14 -6.5087 0.1818 0.2135 H 1 UNK 0.0557 25 H15 -8.2573 -1.0172 -1.6954 H 1 UNK 0.2094 @BOND 1 9 8 1 2 7 8 1 3 7 4 1 4 3 4 1 5 3 2 1 6 4 5 1 7 2 1 1 8 5 6 1 9 1 6 1 10 1 10 1 11 1 11 1 12 2 12 1 13 2 13 1 14 3 14 1 15 3 15 1 16 4 16 1 17 5 17 1 18 5 18 1 19 6 19 1 20 6 20 1 21 7 21 1 22 7 22 1 23 8 23 1 24 8 24 1 25 9 25 1 @MOLECULE FDBF03116 28 28 0 0 0 SMALL GASTEIGER @ATOM 1 N -1.8690 -2.2960 0.4570 N.4 1 UNK 0.2331 2 C -2.7330 -3.4350 0.1190 C.3 1 UNK -0.0319 3 C1 -3.8950 -2.9990 -0.7770 C.3 1 UNK -0.0094 4 C2 -4.7120 -1.8800 -0.1240 C.3 1 UNK -0.0294 5 C3 -3.7820 -0.7360 0.2940 C.3 1 UNK -0.0094 6 C4 -2.6240 -1.2460 1.1540 C.3 1 UNK -0.0319 7 C5 -5.8070 -1.3810 -1.0630 C.3 1 UNK -0.0265 8 C6 -0.7360 -2.7370 1.2700 C.3 1 UNK -0.0431 9 C7 -6.9100 -0.6650 -0.3030 C.3 1 UNK 0.0445 10 O -7.8990 -0.2440 -1.2320 O.3 1 UNK -0.3950 11 H -1.5128 -1.9019 -0.4137 H 1 UNK 0.2030 12 H1 -2.1532 -4.1729 -0.3951 H 1 UNK 0.0814 13 H2 -3.1353 -3.8369 1.0254 H 1 UNK 0.0814 14 H3 -3.5037 -2.6468 -1.7085 H 1 UNK 0.0319 15 H4 -4.5375 -3.8408 -0.9303 H 1 UNK 0.0319 16 H5 -5.1923 -2.2695 0.7492 H 1 UNK 0.0305 17 H6 -4.3430 -0.0183 0.8552 H 1 UNK 0.0319 18 H7 -3.3753 -0.2915 -0.5903 H 1 UNK 0.0319 19 H8 -3.0157 -1.6446 2.0665 H 1 UNK 0.0814 20 H9 -1.9633 -0.4283 1.3533 H 1 UNK 0.0814 21 H10 -5.3761 -0.7035 -1.7703 H 1 UNK 0.0290 22 H11 -6.2357 -2.2274 -1.5577 H 1 UNK 0.0290 23 H12 -1.0960 -3.1531 2.1877 H 1 UNK 0.0777 24 H13 -0.1022 -1.9013 1.4817 H 1 UNK 0.0777 25 H14 -0.1809 -3.4792 0.7354 H 1 UNK 0.0777 26 H15 -7.3466 -1.3310 0.4117 H 1 UNK 0.0557 27 H16 -6.5087 0.1818 0.2135 H 1 UNK 0.0557 28 H17 -8.2573 -1.0172 -1.6954 H 1 UNK 0.2094 @BOND 1 10 9 1 2 7 9 1 3 7 4 1 4 3 4 1 5 3 2 1 6 4 5 1 7 2 1 1 8 5 6 1 9 1 6 1 10 1 8 1 11 1 11 1 12 2 12 1 13 2 13 1 14 3 14 1 15 3 15 1 16 4 16 1 17 5 17 1 18 5 18 1 19 6 19 1 20 6 20 1 21 7 21 1 22 7 22 1 23 8 23 1 24 8 24 1 25 8 25 1 26 9 26 1 27 9 27 1 28 10 28 1 @MOLECULE FDBF03117 31 31 0 0 0 SMALL GASTEIGER @ATOM 1 N -1.8690 -2.2960 0.4570 N.4 1 UNK 0.2351 2 C -2.7330 -3.4350 0.1190 C.3 1 UNK -0.0317 3 C1 -3.8950 -2.9990 -0.7770 C.3 1 UNK -0.0094 4 C2 -4.7120 -1.8800 -0.1240 C.3 1 UNK -0.0294 5 C3 -3.7820 -0.7360 0.2940 C.3 1 UNK -0.0094 6 C4 -2.6240 -1.2460 1.1540 C.3 1 UNK -0.0317 7 C5 -5.8070 -1.3810 -1.0630 C.3 1 UNK -0.0265 8 C6 -0.7360 -2.7370 1.2700 C.3 1 UNK -0.0348 9 C7 0.4730 -1.8100 1.1180 C.3 1 UNK -0.0245 10 C8 -6.9100 -0.6650 -0.3030 C.3 1 UNK 0.0445 11 O -7.8990 -0.2440 -1.2320 O.3 1 UNK -0.3950 12 H -1.5128 -1.9019 -0.4137 H 1 UNK 0.2033 13 H1 -2.1532 -4.1729 -0.3951 H 1 UNK 0.0814 14 H2 -3.1353 -3.8369 1.0254 H 1 UNK 0.0814 15 H3 -3.5037 -2.6468 -1.7085 H 1 UNK 0.0319 16 H4 -4.5375 -3.8408 -0.9303 H 1 UNK 0.0319 17 H5 -5.1923 -2.2695 0.7492 H 1 UNK 0.0305 18 H6 -4.3430 -0.0183 0.8552 H 1 UNK 0.0319 19 H7 -3.3753 -0.2915 -0.5903 H 1 UNK 0.0319 20 H8 -3.0157 -1.6446 2.0665 H 1 UNK 0.0814 21 H9 -1.9633 -0.4283 1.3533 H 1 UNK 0.0814 22 H10 -5.3761 -0.7035 -1.7703 H 1 UNK 0.0290 23 H11 -6.2357 -2.2274 -1.5577 H 1 UNK 0.0290 24 H12 -0.4554 -3.7237 0.9656 H 1 UNK 0.0812 25 H13 -1.0387 -2.7205 2.2962 H 1 UNK 0.0812 26 H14 0.7957 -1.8091 0.0978 H 1 UNK 0.0281 27 H15 1.2690 -2.1565 1.7435 H 1 UNK 0.0281 28 H16 0.1993 -0.8166 1.4064 H 1 UNK 0.0281 29 H17 -7.3466 -1.3310 0.4117 H 1 UNK 0.0557 30 H18 -6.5087 0.1818 0.2135 H 1 UNK 0.0557 31 H19 -8.2573 -1.0172 -1.6954 H 1 UNK 0.2094 @BOND 1 11 10 1 2 7 10 1 3 7 4 1 4 3 4 1 5 3 2 1 6 4 5 1 7 2 1 1 8 5 6 1 9 1 6 1 10 1 8 1 11 9 8 1 12 1 12 1 13 2 13 1 14 2 14 1 15 3 15 1 16 3 16 1 17 4 17 1 18 5 18 1 19 5 19 1 20 6 20 1 21 6 21 1 22 7 22 1 23 7 23 1 24 8 24 1 25 8 25 1 26 9 26 1 27 9 27 1 28 9 28 1 29 10 29 1 30 10 30 1 31 11 31 1 @MOLECULE FDBF03118 30 30 0 0 0 SMALL GASTEIGER @ATOM 1 N -1.8690 -2.2960 0.4570 N.4 1 UNK 0.2352 2 C -2.7330 -3.4350 0.1190 C.3 1 UNK -0.0317 3 C1 -3.8950 -2.9990 -0.7770 C.3 1 UNK -0.0098 4 C2 -4.7120 -1.8800 -0.1240 C.3 1 UNK -0.0343 5 C3 -3.7820 -0.7360 0.2940 C.3 1 UNK -0.0098 6 C4 -2.6240 -1.2460 1.1540 C.3 1 UNK -0.0317 7 C5 -5.8070 -1.3810 -1.0630 C.3 1 UNK -0.0621 8 C6 -0.7360 -2.7370 1.2700 C.3 1 UNK -0.0322 9 C7 0.4730 -1.8100 1.1180 C.3 1 UNK -0.0153 10 C8 0.9840 -1.6610 -0.3150 C.3 1 UNK -0.0605 11 H -1.5128 -1.9019 -0.4137 H 1 UNK 0.2033 12 H1 -2.1532 -4.1729 -0.3951 H 1 UNK 0.0814 13 H2 -3.1353 -3.8369 1.0254 H 1 UNK 0.0814 14 H3 -3.5037 -2.6468 -1.7085 H 1 UNK 0.0319 15 H4 -4.5375 -3.8408 -0.9303 H 1 UNK 0.0319 16 H5 -5.1923 -2.2695 0.7492 H 1 UNK 0.0302 17 H6 -4.3430 -0.0183 0.8552 H 1 UNK 0.0319 18 H7 -3.3753 -0.2915 -0.5903 H 1 UNK 0.0319 19 H8 -3.0157 -1.6446 2.0665 H 1 UNK 0.0814 20 H9 -1.9633 -0.4283 1.3533 H 1 UNK 0.0814 21 H10 -5.3615 -0.9829 -1.9507 H 1 UNK 0.0232 22 H11 -6.3743 -0.6163 -0.5748 H 1 UNK 0.0232 23 H12 -6.4528 -2.1940 -1.3217 H 1 UNK 0.0232 24 H13 -0.4554 -3.7237 0.9656 H 1 UNK 0.0814 25 H14 -1.0387 -2.7205 2.2962 H 1 UNK 0.0814 26 H15 0.1973 -0.8403 1.4766 H 1 UNK 0.0314 27 H16 1.2684 -2.2543 1.6791 H 1 UNK 0.0314 28 H17 0.2215 -1.2185 -0.9214 H 1 UNK 0.0232 29 H18 1.2361 -2.6247 -0.7058 H 1 UNK 0.0232 30 H19 1.8521 -1.0355 -0.3209 H 1 UNK 0.0232 @BOND 1 7 4 1 2 3 4 1 3 3 2 1 4 10 9 1 5 4 5 1 6 2 1 1 7 5 6 1 8 1 6 1 9 1 8 1 10 9 8 1 11 1 11 1 12 2 12 1 13 2 13 1 14 3 14 1 15 3 15 1 16 4 16 1 17 5 17 1 18 5 18 1 19 6 19 1 20 6 20 1 21 7 21 1 22 7 22 1 23 7 23 1 24 8 24 1 25 8 25 1 26 9 26 1 27 9 27 1 28 10 28 1 29 10 29 1 30 10 30 1 @MOLECULE FDBF03119 23 22 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.5350 -0.4790 0.2560 C.3 1 UNK -0.0245 2 N 2.9730 -0.2160 0.3700 N.4 1 UNK 0.2346 3 C1 2.8910 -0.1440 1.9000 C.3 1 UNK -0.0429 4 C2 1.7370 0.3280 -0.2500 C.3 1 UNK -0.0348 5 C3 4.2030 0.5810 -0.0820 C.3 1 UNK -0.0269 6 C4 4.0140 2.0330 0.3290 C.3 1 UNK -0.0218 7 C5 5.4390 -0.0390 0.5500 C.3 1 UNK -0.0218 8 H -0.3622 -0.0963 -0.1839 H 1 UNK 0.0281 9 H1 0.4732 -0.3969 1.3211 H 1 UNK 0.0281 10 H2 0.6554 -1.5068 -0.0161 H 1 UNK 0.0281 11 H3 3.0598 -1.1878 0.0725 H 1 UNK 0.2033 12 H4 2.8002 0.8777 2.2046 H 1 UNK 0.0778 13 H5 3.7780 -0.5654 2.3249 H 1 UNK 0.0778 14 H6 2.0376 -0.6941 2.2377 H 1 UNK 0.0778 15 H7 1.6204 1.3562 0.0223 H 1 UNK 0.0812 16 H8 1.8018 0.2550 -1.3155 H 1 UNK 0.0812 17 H9 4.3257 0.5514 -1.1445 H 1 UNK 0.0845 18 H10 3.8888 2.0899 1.3901 H 1 UNK 0.0284 19 H11 3.1461 2.4304 -0.1544 H 1 UNK 0.0284 20 H12 4.8742 2.6002 0.0405 H 1 UNK 0.0284 21 H13 5.3416 -0.0218 1.6154 H 1 UNK 0.0284 22 H14 6.3051 0.5194 0.2620 H 1 UNK 0.0284 23 H15 5.5402 -1.0509 0.2174 H 1 UNK 0.0284 @BOND 1 4 1 1 2 4 2 1 3 5 6 1 4 5 2 1 5 5 7 1 6 2 3 1 7 1 8 1 8 1 9 1 9 1 10 1 10 2 11 1 11 3 12 1 12 3 13 1 13 3 14 1 14 4 15 1 15 4 16 1 16 5 17 1 17 6 18 1 18 6 19 1 19 6 20 1 20 7 21 1 21 7 22 1 22 7 23 1 @MOLECULE FDBF03120 22 22 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.5350 -0.4790 0.2560 C.3 1 UNK -0.0500 2 C1 -0.8580 -0.0660 -0.3670 C.3 1 UNK 0.0575 3 C2 -1.2790 1.3900 -0.0180 C.ar 1 UNK -0.0358 4 C3 -0.8880 1.8900 1.1900 C.ar 1 UNK -0.0579 5 C4 -1.2660 3.1960 1.5030 C.ar 1 UNK -0.0615 6 C5 -2.0170 3.9410 0.5950 C.ar 1 UNK -0.0617 7 C6 -2.3900 3.3820 -0.6270 C.ar 1 UNK -0.0615 8 C7 -2.0130 2.0760 -0.9400 C.ar 1 UNK -0.0579 9 O -0.1970 0.6450 -2.6370 O.2 1 UNK -0.2754 10 C8 -0.6400 -0.2410 -1.9070 C.2 1 UNK 0.2176 11 N -0.9060 -1.5080 -2.3910 N.am 1 UNK -0.3288 12 H 0.7647 -1.4868 -0.0206 H 1 UNK 0.0240 13 H1 0.4851 -0.4043 1.3222 H 1 UNK 0.0240 14 H2 1.2981 0.1746 -0.1120 H 1 UNK 0.0240 15 H3 -1.6552 -0.6647 0.0216 H 1 UNK 0.0440 16 H4 -0.3324 1.3222 1.8487 H 1 UNK 0.0620 17 H5 -0.9896 3.6106 2.4068 H 1 UNK 0.0618 18 H6 -2.2971 4.9067 0.8273 H 1 UNK 0.0618 19 H7 -2.9447 3.9344 -1.2995 H 1 UNK 0.0618 20 H8 -2.2803 1.6439 -1.8383 H 1 UNK 0.0620 21 H9 -0.7939 -1.7023 -3.3496 H 1 UNK 0.1449 22 H10 -1.2076 -2.2162 -1.7772 H 1 UNK 0.1449 @BOND 1 9 10 2 2 11 10 am 3 10 2 1 4 8 7 ar 5 8 3 ar 6 7 6 ar 7 2 3 1 8 2 1 1 9 3 4 ar 10 6 5 ar 11 4 5 ar 12 1 12 1 13 1 13 1 14 1 14 1 15 2 15 1 16 4 16 1 17 5 17 1 18 6 18 1 19 7 19 1 20 8 20 1 21 11 21 1 22 11 22 1 @MOLECULE FDBF03121 32 31 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.1800 -1.6830 -0.0290 C.3 1 UNK -0.0248 2 C1 2.0280 -2.5020 0.5290 C.3 1 UNK -0.0218 3 C2 3.2630 -1.7630 -1.5450 C.3 1 UNK -0.0218 4 C3 0.5350 -0.4790 0.2560 C.3 1 UNK -0.0244 5 N 2.9730 -0.2160 0.3700 N.4 1 UNK 0.2444 6 C4 2.8910 -0.1440 1.9000 C.3 1 UNK -0.0408 7 C5 1.7370 0.3280 -0.2500 C.3 1 UNK -0.0328 8 C6 4.2030 0.5810 -0.0820 C.3 1 UNK -0.0248 9 C7 4.0140 2.0330 0.3290 C.3 1 UNK -0.0218 10 C8 5.4390 -0.0390 0.5500 C.3 1 UNK -0.0218 11 H 4.0896 -2.0785 0.3723 H 1 UNK 0.0846 12 H1 1.1035 -2.1266 0.1426 H 1 UNK 0.0284 13 H2 2.0237 -2.4304 1.5966 H 1 UNK 0.0284 14 H3 2.1456 -3.5257 0.2407 H 1 UNK 0.0284 15 H4 2.3632 -1.3726 -1.9726 H 1 UNK 0.0284 16 H5 3.3855 -2.7836 -1.8421 H 1 UNK 0.0284 17 H6 4.0987 -1.1891 -1.8872 H 1 UNK 0.0284 18 H7 -0.3622 -0.0963 -0.1839 H 1 UNK 0.0281 19 H8 0.4732 -0.3969 1.3211 H 1 UNK 0.0281 20 H9 0.6554 -1.5068 -0.0161 H 1 UNK 0.0281 21 H10 2.7464 0.8723 2.2020 H 1 UNK 0.0778 22 H11 3.8003 -0.5161 2.3238 H 1 UNK 0.0778 23 H12 2.0691 -0.7380 2.2415 H 1 UNK 0.0778 24 H13 1.6204 1.3562 0.0223 H 1 UNK 0.0812 25 H14 1.8018 0.2550 -1.3155 H 1 UNK 0.0812 26 H15 4.3257 0.5514 -1.1445 H 1 UNK 0.0846 27 H16 3.8888 2.0899 1.3901 H 1 UNK 0.0284 28 H17 3.1461 2.4304 -0.1544 H 1 UNK 0.0284 29 H18 4.8742 2.6002 0.0405 H 1 UNK 0.0284 30 H19 5.3416 -0.0218 1.6154 H 1 UNK 0.0284 31 H20 6.3051 0.5194 0.2620 H 1 UNK 0.0284 32 H21 5.5402 -1.0509 0.2174 H 1 UNK 0.0284 @BOND 1 3 1 1 2 7 4 1 3 7 5 1 4 8 9 1 5 8 5 1 6 8 10 1 7 1 5 1 8 1 2 1 9 5 6 1 10 1 11 1 11 2 12 1 12 2 13 1 13 2 14 1 14 3 15 1 15 3 16 1 16 3 17 1 17 4 18 1 18 4 19 1 19 4 20 1 20 6 21 1 21 6 22 1 22 6 23 1 23 7 24 1 24 7 25 1 25 8 26 1 26 9 27 1 27 9 28 1 28 9 29 1 29 10 30 1 30 10 31 1 31 10 32 1 @MOLECULE FDBF03122 26 25 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.1800 -1.6830 -0.0290 C.3 1 UNK -0.0269 2 C1 2.0280 -2.5020 0.5290 C.3 1 UNK -0.0218 3 C2 3.2630 -1.7630 -1.5450 C.3 1 UNK -0.0218 4 C3 0.5350 -0.4790 0.2560 C.3 1 UNK -0.0153 5 C4 -0.8580 -0.0660 -0.3670 C.3 1 UNK -0.0605 6 N 2.9730 -0.2160 0.3700 N.4 1 UNK 0.2348 7 C5 2.8910 -0.1440 1.9000 C.3 1 UNK -0.0429 8 C6 1.7370 0.3280 -0.2500 C.3 1 UNK -0.0322 9 H 4.0896 -2.0785 0.3723 H 1 UNK 0.0845 10 H1 1.1035 -2.1266 0.1426 H 1 UNK 0.0284 11 H2 2.0237 -2.4304 1.5966 H 1 UNK 0.0284 12 H3 2.1456 -3.5257 0.2407 H 1 UNK 0.0284 13 H4 2.3632 -1.3726 -1.9726 H 1 UNK 0.0284 14 H5 3.3855 -2.7836 -1.8421 H 1 UNK 0.0284 15 H6 4.0987 -1.1891 -1.8872 H 1 UNK 0.0284 16 H7 0.7079 -1.5100 0.0279 H 1 UNK 0.0314 17 H8 0.4632 -0.2818 1.3052 H 1 UNK 0.0314 18 H9 -0.8434 -0.2430 -1.4222 H 1 UNK 0.0232 19 H10 -1.0376 0.9725 -0.1820 H 1 UNK 0.0232 20 H11 -1.6359 -0.6479 0.0815 H 1 UNK 0.0232 21 H12 3.7539 0.3492 0.0368 H 1 UNK 0.2033 22 H13 2.0699 -0.7390 2.2416 H 1 UNK 0.0778 23 H14 2.7450 0.8721 2.2019 H 1 UNK 0.0778 24 H15 3.8008 -0.5148 2.3238 H 1 UNK 0.0778 25 H16 1.6204 1.3562 0.0223 H 1 UNK 0.0814 26 H17 1.8018 0.2550 -1.3155 H 1 UNK 0.0814 @BOND 1 3 1 1 2 5 4 1 3 8 4 1 4 8 6 1 5 1 6 1 6 1 2 1 7 6 7 1 8 1 9 1 9 2 10 1 10 2 11 1 11 2 12 1 12 3 13 1 13 3 14 1 14 3 15 1 15 4 16 1 16 4 17 1 17 5 18 1 18 5 19 1 19 5 20 1 20 6 21 1 21 7 22 1 22 7 23 1 23 7 24 1 24 8 25 1 25 8 26 1 @MOLECULE FDBF03123 25 25 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.5350 -0.4790 0.2560 C.3 1 UNK -0.0407 2 C1 -0.8580 -0.0660 -0.3670 C.3 1 UNK 0.0601 3 O -0.1970 0.6450 -2.6370 O.2 1 UNK -0.2754 4 C2 -0.6400 -0.2410 -1.9070 C.2 1 UNK 0.2179 5 N -0.9060 -1.5080 -2.3910 N.am 1 UNK -0.3288 6 C3 1.7370 0.3280 -0.2500 C.3 1 UNK -0.0643 7 C4 -1.2790 1.3900 -0.0180 C.ar 1 UNK -0.0355 8 C5 -0.8880 1.8900 1.1900 C.ar 1 UNK -0.0578 9 C6 -1.2660 3.1960 1.5030 C.ar 1 UNK -0.0615 10 C7 -2.0170 3.9410 0.5950 C.ar 1 UNK -0.0617 11 C8 -2.3900 3.3820 -0.6270 C.ar 1 UNK -0.0615 12 C9 -2.0130 2.0760 -0.9400 C.ar 1 UNK -0.0578 13 H 0.7079 -1.5100 0.0279 H 1 UNK 0.0273 14 H1 0.4632 -0.2818 1.3052 H 1 UNK 0.0273 15 H2 -1.6552 -0.6647 0.0216 H 1 UNK 0.0443 16 H3 -0.7939 -1.7023 -3.3496 H 1 UNK 0.1449 17 H4 -1.2076 -2.2162 -1.7772 H 1 UNK 0.1449 18 H5 1.8572 0.1678 -1.3011 H 1 UNK 0.0230 19 H6 2.6210 0.0106 0.2626 H 1 UNK 0.0230 20 H7 1.5715 1.3687 -0.0645 H 1 UNK 0.0230 21 H8 -0.3324 1.3222 1.8487 H 1 UNK 0.0620 22 H9 -0.9896 3.6106 2.4068 H 1 UNK 0.0618 23 H10 -2.2971 4.9067 0.8273 H 1 UNK 0.0618 24 H11 -2.9447 3.9344 -1.2995 H 1 UNK 0.0618 25 H12 -2.2803 1.6439 -1.8383 H 1 UNK 0.0620 @BOND 1 3 4 2 2 5 4 am 3 4 2 1 4 12 11 ar 5 12 7 ar 6 11 10 ar 7 2 7 1 8 2 1 1 9 6 1 1 10 7 8 ar 11 10 9 ar 12 8 9 ar 13 1 13 1 14 1 14 1 15 2 15 1 16 5 16 1 17 5 17 1 18 6 18 1 19 6 19 1 20 6 20 1 21 8 21 1 22 9 22 1 23 10 23 1 24 11 24 1 25 12 25 1 @MOLECULE FDBF03124 32 33 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.5350 -0.4790 0.2560 C.3 1 UNK -0.0430 2 C1 -0.8580 -0.0660 -0.3670 C.3 1 UNK 0.0936 3 C2 -1.9920 -1.0000 0.1500 C.ar 1 UNK -0.0284 4 C3 -3.2430 -0.8170 -0.3600 C.ar 1 UNK -0.0573 5 C4 -4.2590 -1.6530 0.1030 C.ar 1 UNK -0.0615 6 C5 -3.9760 -2.6320 1.0550 C.ar 1 UNK -0.0617 7 C6 -2.6770 -2.7760 1.5430 C.ar 1 UNK -0.0615 8 C7 -1.6610 -1.9400 1.0790 C.ar 1 UNK -0.0573 9 O -0.1970 0.6450 -2.6370 O.2 1 UNK -0.2747 10 C8 -0.6400 -0.2410 -1.9070 C.2 1 UNK 0.2251 11 N -0.9060 -1.5080 -2.3910 N.am 1 UNK -0.3283 12 C9 -1.2790 1.3900 -0.0180 C.ar 1 UNK -0.0284 13 C10 -0.8880 1.8900 1.1900 C.ar 1 UNK -0.0573 14 C11 -1.2660 3.1960 1.5030 C.ar 1 UNK -0.0615 15 C12 -2.0170 3.9410 0.5950 C.ar 1 UNK -0.0617 16 C13 -2.3900 3.3820 -0.6270 C.ar 1 UNK -0.0615 17 C14 -2.0130 2.0760 -0.9400 C.ar 1 UNK -0.0573 18 H 1.2981 0.1745 -0.1121 H 1 UNK 0.0246 19 H1 0.7646 -1.4868 -0.0205 H 1 UNK 0.0246 20 H2 0.4851 -0.4042 1.3222 H 1 UNK 0.0246 21 H3 -3.4316 -0.0859 -1.0636 H 1 UNK 0.0621 22 H4 -5.2197 -1.5471 -0.2588 H 1 UNK 0.0618 23 H5 -4.7276 -3.2501 1.3986 H 1 UNK 0.0618 24 H6 -2.4676 -3.5008 2.2471 H 1 UNK 0.0618 25 H7 -0.6936 -2.0304 1.4269 H 1 UNK 0.0621 26 H8 -0.7939 -1.7023 -3.3496 H 1 UNK 0.1450 27 H9 -1.2076 -2.2162 -1.7772 H 1 UNK 0.1450 28 H10 -0.3324 1.3222 1.8487 H 1 UNK 0.0621 29 H11 -0.9896 3.6106 2.4068 H 1 UNK 0.0618 30 H12 -2.2971 4.9067 0.8273 H 1 UNK 0.0618 31 H13 -2.9447 3.9344 -1.2995 H 1 UNK 0.0618 32 H14 -2.2803 1.6439 -1.8383 H 1 UNK 0.0621 @BOND 1 9 10 2 2 11 10 am 3 10 2 1 4 17 16 ar 5 17 12 ar 6 16 15 ar 7 2 12 1 8 2 3 1 9 2 1 1 10 4 5 ar 11 4 3 ar 12 12 13 ar 13 5 6 ar 14 3 8 ar 15 15 14 ar 16 6 7 ar 17 8 7 ar 18 13 14 ar 19 1 18 1 20 1 19 1 21 1 20 1 22 4 21 1 23 5 22 1 24 6 23 1 25 7 24 1 26 8 25 1 27 11 26 1 28 11 27 1 29 13 28 1 30 14 29 1 31 15 30 1 32 16 31 1 33 17 32 1 @MOLECULE FDBF03125 16 15 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.7440 -0.1530 -0.1990 C.1 1 UNK -0.0562 2 C1 -4.6330 -0.0170 -0.9950 C.1 1 UNK -0.1140 3 C2 -0.2860 -0.3380 1.1220 C.3 1 UNK -0.0424 4 N -1.3580 -0.1100 0.1540 N.4 1 UNK 0.2398 5 C3 -1.2690 1.2410 -0.3990 C.3 1 UNK -0.0424 6 C4 -2.6640 -0.3220 0.7780 C.3 1 UNK 0.0302 7 H -5.3688 0.0956 -1.6538 H 1 UNK 0.1230 8 H1 0.6608 -0.1789 0.6497 H 1 UNK 0.0778 9 H2 -0.3398 -1.3437 1.4834 H 1 UNK 0.0778 10 H3 -0.3946 0.3417 1.9412 H 1 UNK 0.0778 11 H4 -1.2519 -0.7788 -0.6088 H 1 UNK 0.2038 12 H5 -1.3784 1.9568 0.3888 H 1 UNK 0.0778 13 H6 -2.0464 1.3830 -1.1204 H 1 UNK 0.0778 14 H7 -0.3171 1.3716 -0.8699 H 1 UNK 0.0778 15 H8 -2.7047 -1.3139 1.1772 H 1 UNK 0.0959 16 H9 -2.7918 0.3999 1.5574 H 1 UNK 0.0959 @BOND 1 2 1 3 2 5 4 1 3 1 6 1 4 4 6 1 5 4 3 1 6 2 7 1 7 3 8 1 8 3 9 1 9 3 10 1 10 4 11 1 11 5 12 1 12 5 13 1 13 5 14 1 14 6 15 1 15 6 16 1 @MOLECULE FDBF03126 32 32 0 0 0 SMALL GASTEIGER @ATOM 1 O -1.5820 -0.5280 1.9420 O.2 1 UNK -0.2696 2 C -1.4170 -0.4790 0.7260 C.2 1 UNK 0.2614 3 N -0.3020 0.0240 0.0780 N.am 1 UNK -0.3082 4 N1 -3.2440 -1.9850 0.4650 N.4 1 UNK 0.2418 5 C1 -2.4610 -0.9570 -0.2310 C.3 1 UNK 0.0566 6 C2 -3.4510 0.1560 -0.5800 C.3 1 UNK 0.0038 7 C3 -4.7730 -0.3020 0.0330 C.3 1 UNK -0.0069 8 C4 -4.6320 -1.8170 0.0310 C.3 1 UNK -0.0312 9 C5 -2.7520 -3.3360 0.2290 C.3 1 UNK -0.0424 10 C6 0.6610 2.0730 1.0610 C.3 1 UNK 0.0679 11 O1 -0.5150 2.3130 1.8290 O.3 1 UNK -0.3905 12 C7 0.5690 2.9070 -0.2120 C.3 1 UNK -0.0375 13 C8 0.8390 0.5700 0.7760 C.3 1 UNK 0.0375 14 H -0.2857 0.0089 -0.9063 H 1 UNK 0.1490 15 H1 -3.1607 -1.8637 1.4743 H 1 UNK 0.2038 16 H2 -1.9775 -1.3049 -1.1199 H 1 UNK 0.0950 17 H3 -3.5426 0.2618 -1.6408 H 1 UNK 0.0327 18 H4 -3.1388 1.1095 -0.2082 H 1 UNK 0.0327 19 H5 -5.6043 0.0094 -0.5644 H 1 UNK 0.0319 20 H6 -4.9562 0.1073 1.0045 H 1 UNK 0.0319 21 H7 -4.7868 -2.2221 -0.9472 H 1 UNK 0.0814 22 H8 -5.3451 -2.3210 0.6494 H 1 UNK 0.0814 23 H9 -2.8018 -3.5561 -0.8169 H 1 UNK 0.0778 24 H10 -3.3554 -4.0349 0.7697 H 1 UNK 0.0778 25 H11 -1.7374 -3.4092 0.5609 H 1 UNK 0.0778 26 H12 1.5333 2.3680 1.6059 H 1 UNK 0.0606 27 H13 -1.2946 2.0401 1.3204 H 1 UNK 0.2098 28 H14 -0.3009 2.6194 -0.7647 H 1 UNK 0.0255 29 H15 1.4414 2.7433 -0.8095 H 1 UNK 0.0255 30 H16 0.5019 3.9436 0.0448 H 1 UNK 0.0255 31 H17 1.7132 0.4314 0.1748 H 1 UNK 0.0487 32 H18 0.9351 0.0602 1.7118 H 1 UNK 0.0487 @BOND 1 6 5 1 2 6 7 1 3 5 4 1 4 5 2 1 5 12 10 1 6 8 7 1 7 8 4 1 8 3 2 am 9 3 13 1 10 9 4 1 11 2 1 2 12 13 10 1 13 10 11 1 14 3 14 1 15 4 15 1 16 5 16 1 17 6 17 1 18 6 18 1 19 7 19 1 20 7 20 1 21 8 21 1 22 8 22 1 23 9 23 1 24 9 24 1 25 9 25 1 26 10 26 1 27 11 27 1 28 12 28 1 29 12 29 1 30 12 30 1 31 13 31 1 32 13 32 1 @MOLECULE FDBF03127 35 35 0 0 0 SMALL GASTEIGER @ATOM 1 O -1.5820 -0.5280 1.9420 O.2 1 UNK -0.2696 2 C -1.4170 -0.4790 0.7260 C.2 1 UNK 0.2614 3 N -0.3020 0.0240 0.0780 N.am 1 UNK -0.3082 4 N1 -3.2440 -1.9850 0.4650 N.4 1 UNK 0.2420 5 C1 -2.4610 -0.9570 -0.2310 C.3 1 UNK 0.0568 6 C2 -3.4510 0.1560 -0.5800 C.3 1 UNK 0.0064 7 C3 -4.7730 -0.3020 0.0330 C.3 1 UNK 0.0020 8 C4 -4.6320 -1.8170 0.0310 C.3 1 UNK -0.0286 9 C5 -2.7520 -3.3360 0.2290 C.3 1 UNK -0.0423 10 C6 0.6610 2.0730 1.0610 C.3 1 UNK 0.0679 11 O1 -0.5150 2.3130 1.8290 O.3 1 UNK -0.3905 12 C7 0.5690 2.9070 -0.2120 C.3 1 UNK -0.0375 13 C8 0.8390 0.5700 0.7760 C.3 1 UNK 0.0375 14 C9 -5.9950 0.1910 -0.7230 C.3 1 UNK -0.0574 15 H -0.2857 0.0089 -0.9063 H 1 UNK 0.1490 16 H1 -3.1607 -1.8637 1.4743 H 1 UNK 0.2039 17 H2 -1.9775 -1.3049 -1.1199 H 1 UNK 0.0950 18 H3 -3.5426 0.2618 -1.6408 H 1 UNK 0.0329 19 H4 -3.1388 1.1095 -0.2082 H 1 UNK 0.0329 20 H5 -4.9399 0.1010 1.0101 H 1 UNK 0.0352 21 H6 -4.7868 -2.2221 -0.9472 H 1 UNK 0.0817 22 H7 -5.3451 -2.3210 0.6494 H 1 UNK 0.0817 23 H8 -2.8018 -3.5561 -0.8169 H 1 UNK 0.0778 24 H9 -3.3554 -4.0349 0.7697 H 1 UNK 0.0778 25 H10 -1.7374 -3.4092 0.5609 H 1 UNK 0.0778 26 H11 1.5333 2.3680 1.6059 H 1 UNK 0.0606 27 H12 -1.2946 2.0401 1.3204 H 1 UNK 0.2098 28 H13 -0.3009 2.6194 -0.7647 H 1 UNK 0.0255 29 H14 1.4414 2.7433 -0.8095 H 1 UNK 0.0255 30 H15 0.5019 3.9436 0.0448 H 1 UNK 0.0255 31 H16 1.7132 0.4314 0.1748 H 1 UNK 0.0487 32 H17 0.9351 0.0602 1.7118 H 1 UNK 0.0487 33 H18 -5.9496 -0.1508 -1.7359 H 1 UNK 0.0234 34 H19 -6.0161 1.2607 -0.7081 H 1 UNK 0.0234 35 H20 -6.8800 -0.1897 -0.2574 H 1 UNK 0.0234 @BOND 1 14 7 1 2 6 5 1 3 6 7 1 4 5 4 1 5 5 2 1 6 12 10 1 7 8 7 1 8 8 4 1 9 3 2 am 10 3 13 1 11 9 4 1 12 2 1 2 13 13 10 1 14 10 11 1 15 3 15 1 16 4 16 1 17 5 17 1 18 6 18 1 19 6 19 1 20 7 20 1 21 8 21 1 22 8 22 1 23 9 23 1 24 9 24 1 25 9 25 1 26 10 26 1 27 11 27 1 28 12 28 1 29 12 29 1 30 12 30 1 31 13 31 1 32 13 32 1 33 14 33 1 34 14 34 1 35 14 35 1 @MOLECULE FDBF03128 27 28 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.0440 -1.1060 -0.0020 C.ar 1 UNK -0.0163 2 C1 0.7390 -1.0450 -1.2100 C.ar 1 UNK -0.0522 3 C2 2.1310 -0.9560 -1.2090 C.ar 1 UNK -0.0363 4 C3 2.8280 -0.9280 -0.0020 C.ar 1 UNK 0.0879 5 C4 2.1330 -0.9890 1.2060 C.ar 1 UNK -0.0363 6 C5 0.7410 -1.0780 1.2060 C.ar 1 UNK -0.0522 7 S 4.5710 -0.8170 -0.0020 S.O2 1 UNK -0.0059 8 O 5.0560 -1.3810 1.2500 O.2 1 UNK -0.1696 9 O1 5.0760 -1.3270 -1.2690 O.2 1 UNK -0.1696 10 C6 4.9010 0.9310 0.0220 C.3 1 UNK 0.0596 11 Cl -4.1780 -4.0710 -0.0380 Cl 1 UNK -0.0820 12 C7 -3.3950 -2.5450 -0.0180 C.ar 1 UNK 0.0596 13 C8 -2.0070 -2.4500 -0.0180 C.ar 1 UNK -0.0327 14 C9 -1.4000 -1.1990 -0.0020 C.ar 1 UNK 0.0016 15 C10 -2.2210 -0.0820 0.0140 C.ar 1 UNK 0.0353 16 N -3.5720 -0.1340 0.0150 N.ar 1 UNK -0.2612 17 C11 -4.1250 -1.3680 -0.0020 C.ar 1 UNK 0.0459 18 H 0.2236 -1.0657 -2.1038 H 1 UNK 0.0624 19 H1 2.6454 -0.9108 -2.1025 H 1 UNK 0.0637 20 H2 2.6487 -0.9683 2.0996 H 1 UNK 0.0637 21 H3 0.2268 -1.1231 2.0996 H 1 UNK 0.0624 22 H4 4.5537 1.3721 -0.8889 H 1 UNK 0.0468 23 H5 5.9541 1.0939 0.1183 H 1 UNK 0.0468 24 H6 4.3936 1.3784 0.8510 H 1 UNK 0.0468 25 H7 -1.4297 -3.3053 -0.0298 H 1 UNK 0.0639 26 H8 -1.7728 0.8475 0.0259 H 1 UNK 0.0836 27 H9 -5.1547 -1.4370 -0.0031 H 1 UNK 0.0844 @BOND 1 9 7 2 2 2 3 ar 3 2 1 ar 4 3 4 ar 5 11 12 1 6 13 12 ar 7 13 14 ar 8 12 17 ar 9 17 16 ar 10 14 1 1 11 14 15 ar 12 7 4 1 13 7 10 1 14 7 8 2 15 4 5 ar 16 1 6 ar 17 15 16 ar 18 6 5 ar 19 2 18 1 20 3 19 1 21 5 20 1 22 6 21 1 23 10 22 1 24 10 23 1 25 10 24 1 26 13 25 1 27 15 26 1 28 17 27 1 @MOLECULE FDBF03129 15 15 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.0370 -1.6480 1.5660 O.2 1 UNK -0.2792 2 C 1.5760 -0.9470 0.6500 C.2 1 UNK 0.2042 3 N 2.3310 -0.0990 -0.1720 N.am 1 UNK -0.2857 4 Cl 3.2400 2.1770 1.6150 Cl 1 UNK -0.0800 5 C1 4.2300 1.1590 0.6410 C.ar 1 UNK 0.0816 6 C2 3.7270 0.1410 -0.1470 C.ar 1 UNK 0.0732 7 C3 4.5680 -0.6470 -0.9110 C.ar 1 UNK 0.0816 8 Cl1 4.0080 -1.9310 -1.9130 Cl 1 UNK -0.0800 9 C4 5.9250 -0.3730 -0.8510 C.ar 1 UNK 0.0478 10 N1 6.4660 0.6100 -0.0970 N.ar 1 UNK -0.2602 11 C5 5.6020 1.3530 0.6310 C.ar 1 UNK 0.0478 12 H 0.5589 -0.9924 0.4812 H 1 UNK 0.1255 13 H1 1.8245 0.3948 -0.8568 H 1 UNK 0.1546 14 H2 6.5620 -0.9553 -1.4169 H 1 UNK 0.0845 15 H3 5.9882 2.1111 1.2151 H 1 UNK 0.0845 @BOND 1 8 7 1 2 7 9 ar 3 7 6 ar 4 9 10 ar 5 3 6 1 6 3 2 am 7 6 5 ar 8 10 11 ar 9 11 5 ar 10 5 4 1 11 2 1 2 12 2 12 1 13 3 13 1 14 9 14 1 15 11 15 1 @MOLECULE FDBF03130 16 16 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.8530 0.0290 -0.5020 C.ar 1 UNK -0.0197 2 C1 -2.5820 -1.1160 -0.1820 C.ar 1 UNK 0.1269 3 C2 -1.9450 -2.2060 0.4110 C.ar 1 UNK -0.0197 4 C3 -0.5780 -2.1500 0.6840 C.ar 1 UNK -0.0583 5 C4 0.1510 -1.0050 0.3640 C.ar 1 UNK -0.0615 6 C5 -0.4860 0.0850 -0.2290 C.ar 1 UNK -0.0583 7 O -3.9170 -1.1830 -0.4450 O.3 1 UNK -0.4342 8 F -5.9570 -1.4430 0.4520 F 1 UNK -0.1663 9 C6 -4.7130 -1.9880 0.4160 C.3 1 UNK 0.3893 10 F1 -4.8480 -3.2220 -0.1280 F 1 UNK -0.1663 11 H -2.3249 0.8351 -0.9409 H 1 UNK 0.0654 12 H1 -2.4845 -3.0533 0.6476 H 1 UNK 0.0654 13 H2 -0.1061 -2.9561 1.1229 H 1 UNK 0.0619 14 H3 1.1622 -0.9641 0.5660 H 1 UNK 0.0618 15 H4 0.0535 0.9323 -0.4656 H 1 UNK 0.0619 16 H5 -4.2626 -2.0440 1.3850 H 1 UNK 0.1520 @BOND 1 1 6 ar 2 1 2 ar 3 7 2 1 4 7 9 1 5 6 5 ar 6 2 3 ar 7 10 9 1 8 5 4 ar 9 3 4 ar 10 9 8 1 11 1 11 1 12 3 12 1 13 4 13 1 14 5 14 1 15 6 15 1 16 9 16 1 @MOLECULE FDBF03131 17 17 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.8530 0.0290 -0.5020 C.ar 1 UNK 0.1587 2 C1 -2.5820 -1.1160 -0.1820 C.ar 1 UNK 0.1680 3 C2 -1.9450 -2.2060 0.4110 C.ar 1 UNK -0.0161 4 C3 -0.5780 -2.1500 0.6840 C.ar 1 UNK -0.0581 5 C4 0.1510 -1.0050 0.3640 C.ar 1 UNK -0.0581 6 C5 -0.4860 0.0850 -0.2290 C.ar 1 UNK -0.0165 7 O -2.4650 1.0990 -1.0810 O.3 1 UNK -0.5033 8 O1 -3.9170 -1.1830 -0.4450 O.3 1 UNK -0.4305 9 F -5.9570 -1.4430 0.4520 F 1 UNK -0.1663 10 C6 -4.7130 -1.9880 0.4160 C.3 1 UNK 0.3894 11 F1 -4.8480 -3.2220 -0.1280 F 1 UNK -0.1663 12 H -2.4845 -3.0533 0.6476 H 1 UNK 0.0655 13 H1 -0.1061 -2.9561 1.1229 H 1 UNK 0.0619 14 H2 1.1622 -0.9641 0.5660 H 1 UNK 0.0619 15 H3 0.0535 0.9323 -0.4656 H 1 UNK 0.0655 16 H4 -1.9683 1.8647 -1.2930 H 1 UNK 0.2923 17 H5 -4.2626 -2.0440 1.3850 H 1 UNK 0.1520 @BOND 1 7 1 1 2 1 6 ar 3 1 2 ar 4 8 2 1 5 8 10 1 6 6 5 ar 7 2 3 ar 8 11 10 1 9 5 4 ar 10 3 4 ar 11 10 9 1 12 3 12 1 13 4 13 1 14 5 14 1 15 6 15 1 16 7 16 1 17 10 17 1 @MOLECULE FDBF03132 20 20 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.8530 0.0290 -0.5020 C.ar 1 UNK -0.0190 2 C1 -2.5820 -1.1160 -0.1820 C.ar 1 UNK 0.1269 3 C2 -1.9450 -2.2060 0.4110 C.ar 1 UNK -0.0190 4 C3 -0.5780 -2.1500 0.6840 C.ar 1 UNK -0.0462 5 C4 0.1510 -1.0050 0.3640 C.ar 1 UNK 0.0367 6 C5 -0.4860 0.0850 -0.2290 C.ar 1 UNK -0.0462 7 O 2.0370 -1.6480 1.5660 O.2 1 UNK -0.2704 8 C6 1.5760 -0.9470 0.6500 C.2 1 UNK 0.2415 9 N 2.3310 -0.0990 -0.1720 N.am 1 UNK -0.3253 10 O1 -3.9170 -1.1830 -0.4450 O.3 1 UNK -0.4342 11 F -5.9570 -1.4430 0.4520 F 1 UNK -0.1663 12 C7 -4.7130 -1.9880 0.4160 C.3 1 UNK 0.3893 13 F1 -4.8480 -3.2220 -0.1280 F 1 UNK -0.1663 14 H -2.3249 0.8351 -0.9409 H 1 UNK 0.0654 15 H1 -2.4845 -3.0533 0.6476 H 1 UNK 0.0654 16 H2 -0.1061 -2.9561 1.1229 H 1 UNK 0.0626 17 H3 0.0535 0.9323 -0.4656 H 1 UNK 0.0626 18 H4 1.8879 0.4248 -0.8780 H 1 UNK 0.1453 19 H5 3.3044 -0.0273 -0.0433 H 1 UNK 0.1453 20 H6 -4.2626 -2.0440 1.3850 H 1 UNK 0.1520 @BOND 1 1 6 ar 2 1 2 ar 3 10 2 1 4 10 12 1 5 6 5 ar 6 2 3 ar 7 9 8 am 8 13 12 1 9 5 8 1 10 5 4 ar 11 3 4 ar 12 12 11 1 13 8 7 2 14 1 14 1 15 3 15 1 16 4 16 1 17 6 17 1 18 9 18 1 19 9 19 1 20 12 20 1 @MOLECULE FDBF03133 23 24 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.4180 2.3350 -0.3710 C.3 1 UNK 0.0924 2 C1 -1.8530 0.0290 -0.5020 C.ar 1 UNK 0.1205 3 C2 -2.5820 -1.1160 -0.1820 C.ar 1 UNK -0.0199 4 C3 -1.9450 -2.2060 0.4110 C.ar 1 UNK -0.0583 5 C4 -0.5780 -2.1500 0.6840 C.ar 1 UNK -0.0615 6 C5 0.1510 -1.0050 0.3640 C.ar 1 UNK -0.0583 7 C6 -0.4860 0.0850 -0.2290 C.ar 1 UNK -0.0199 8 C7 -3.6260 3.1440 -0.6980 C.3 1 UNK -0.0068 9 C8 -4.6750 3.3410 0.3520 C.3 1 UNK -0.0468 10 C9 -3.7970 4.4860 -0.0580 C.3 1 UNK -0.0468 11 O -2.4650 1.0990 -1.0810 O.3 1 UNK -0.4917 12 H -1.5394 2.8758 -0.6548 H 1 UNK 0.0699 13 H1 -2.3939 2.1405 0.6809 H 1 UNK 0.0699 14 H2 -3.5932 -1.1569 -0.3840 H 1 UNK 0.0654 15 H3 -2.4845 -3.0533 0.6476 H 1 UNK 0.0619 16 H4 -0.1061 -2.9561 1.1229 H 1 UNK 0.0618 17 H5 1.1622 -0.9641 0.5660 H 1 UNK 0.0619 18 H6 0.0535 0.9323 -0.4656 H 1 UNK 0.0654 19 H7 -3.6228 2.7816 -1.7047 H 1 UNK 0.0334 20 H8 -4.5566 2.8947 1.3172 H 1 UNK 0.0269 21 H9 -5.7312 3.1787 0.4069 H 1 UNK 0.0269 22 H10 -4.2059 5.2991 -0.6207 H 1 UNK 0.0269 23 H11 -3.1516 5.1669 0.4565 H 1 UNK 0.0269 @BOND 1 11 2 1 2 11 1 1 3 8 1 1 4 8 10 1 5 8 9 1 6 2 7 ar 7 2 3 ar 8 7 6 ar 9 3 4 ar 10 10 9 1 11 6 5 ar 12 4 5 ar 13 1 12 1 14 1 13 1 15 3 14 1 16 4 15 1 17 5 16 1 18 6 17 1 19 7 18 1 20 8 19 1 21 9 20 1 22 9 21 1 23 10 22 1 24 10 23 1 @MOLECULE FDBF03134 20 20 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.4180 2.3350 -0.3710 C.3 1 UNK 0.0790 2 C1 -1.8530 0.0290 -0.5020 C.ar 1 UNK 0.1617 3 C2 -2.5820 -1.1160 -0.1820 C.ar 1 UNK 0.1682 4 C3 -1.9450 -2.2060 0.4110 C.ar 1 UNK -0.0161 5 C4 -0.5780 -2.1500 0.6840 C.ar 1 UNK -0.0581 6 C5 0.1510 -1.0050 0.3640 C.ar 1 UNK -0.0581 7 C6 -0.4860 0.0850 -0.2290 C.ar 1 UNK -0.0163 8 O -2.4650 1.0990 -1.0810 O.3 1 UNK -0.4914 9 O1 -3.9170 -1.1830 -0.4450 O.3 1 UNK -0.4305 10 F -5.9570 -1.4430 0.4520 F 1 UNK -0.1663 11 C7 -4.7130 -1.9880 0.4160 C.3 1 UNK 0.3894 12 F1 -4.8480 -3.2220 -0.1280 F 1 UNK -0.1663 13 H -2.9321 3.0879 -0.9311 H 1 UNK 0.0660 14 H1 -1.3983 2.6279 -0.2320 H 1 UNK 0.0660 15 H2 -2.8883 2.2166 0.5828 H 1 UNK 0.0660 16 H3 -2.4845 -3.0533 0.6476 H 1 UNK 0.0655 17 H4 -0.1061 -2.9561 1.1229 H 1 UNK 0.0619 18 H5 1.1622 -0.9641 0.5660 H 1 UNK 0.0619 19 H6 0.0535 0.9323 -0.4656 H 1 UNK 0.0655 20 H7 -4.2626 -2.0440 1.3850 H 1 UNK 0.1520 @BOND 1 8 2 1 2 8 1 1 3 2 7 ar 4 2 3 ar 5 9 3 1 6 9 11 1 7 7 6 ar 8 3 4 ar 9 12 11 1 10 6 5 ar 11 4 5 ar 12 11 10 1 13 1 13 1 14 1 14 1 15 1 15 1 16 4 16 1 17 5 17 1 18 6 18 1 19 7 19 1 20 11 20 1 @MOLECULE FDBF03135 24 25 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.4180 2.3350 -0.3710 C.3 1 UNK 0.0926 2 C1 -1.8530 0.0290 -0.5020 C.ar 1 UNK 0.1617 3 C2 -2.5820 -1.1160 -0.1820 C.ar 1 UNK 0.1584 4 C3 -1.9450 -2.2060 0.4110 C.ar 1 UNK -0.0165 5 C4 -0.5780 -2.1500 0.6840 C.ar 1 UNK -0.0581 6 C5 0.1510 -1.0050 0.3640 C.ar 1 UNK -0.0581 7 C6 -0.4860 0.0850 -0.2290 C.ar 1 UNK -0.0163 8 C7 -3.6260 3.1440 -0.6980 C.3 1 UNK -0.0068 9 C8 -4.6750 3.3410 0.3520 C.3 1 UNK -0.0468 10 C9 -3.7970 4.4860 -0.0580 C.3 1 UNK -0.0468 11 O -2.4650 1.0990 -1.0810 O.3 1 UNK -0.4880 12 O1 -3.9170 -1.1830 -0.4450 O.3 1 UNK -0.5033 13 H -1.5394 2.8758 -0.6548 H 1 UNK 0.0699 14 H1 -2.3939 2.1405 0.6809 H 1 UNK 0.0699 15 H2 -2.4845 -3.0533 0.6476 H 1 UNK 0.0655 16 H3 -0.1061 -2.9561 1.1229 H 1 UNK 0.0619 17 H4 1.1622 -0.9641 0.5660 H 1 UNK 0.0619 18 H5 0.0535 0.9323 -0.4656 H 1 UNK 0.0655 19 H6 -3.6228 2.7816 -1.7047 H 1 UNK 0.0334 20 H7 -4.5566 2.8947 1.3172 H 1 UNK 0.0269 21 H8 -5.7312 3.1787 0.4069 H 1 UNK 0.0269 22 H9 -4.2059 5.2991 -0.6207 H 1 UNK 0.0269 23 H10 -3.1516 5.1669 0.4565 H 1 UNK 0.0269 24 H11 -4.3532 -0.4555 -0.8432 H 1 UNK 0.2923 @BOND 1 11 2 1 2 11 1 1 3 8 1 1 4 8 10 1 5 8 9 1 6 2 7 ar 7 2 3 ar 8 12 3 1 9 7 6 ar 10 3 4 ar 11 10 9 1 12 6 5 ar 13 4 5 ar 14 1 13 1 15 1 14 1 16 4 15 1 17 5 16 1 18 6 17 1 19 7 18 1 20 8 19 1 21 9 20 1 22 9 21 1 23 10 22 1 24 10 23 1 25 12 24 1 @MOLECULE FDBF03136 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 Cl 3.2400 2.1770 1.6150 Cl 1 UNK -0.0819 2 C 4.2300 1.1590 0.6410 C.ar 1 UNK 0.0604 3 C1 3.7270 0.1410 -0.1470 C.ar 1 UNK -0.0221 4 C2 4.5680 -0.6470 -0.9110 C.ar 1 UNK 0.0604 5 Cl1 4.0080 -1.9310 -1.9130 Cl 1 UNK -0.0819 6 C3 5.9250 -0.3730 -0.8510 C.ar 1 UNK 0.0459 7 N 6.4660 0.6100 -0.0970 N.ar 1 UNK -0.2604 8 C4 5.6020 1.3530 0.6310 C.ar 1 UNK 0.0459 9 H 2.7100 -0.0333 -0.1654 H 1 UNK 0.0648 10 H1 6.5620 -0.9553 -1.4169 H 1 UNK 0.0844 11 H2 5.9882 2.1111 1.2151 H 1 UNK 0.0844 @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 7 ar 8 7 8 ar 9 3 9 1 10 6 10 1 11 8 11 1 @MOLECULE FDBF03137 27 28 0 0 0 SMALL GASTEIGER @ATOM 1 O -2.5220 0.3750 -0.2630 O.2 1 UNK -0.2968 2 C -1.3690 -0.0290 -0.2710 C.2 1 UNK 0.1400 3 C1 -0.2120 0.5270 0.5650 C.3 1 UNK 0.0316 4 C2 0.9690 0.2810 -0.4140 C.3 1 UNK -0.0196 5 C3 0.5980 -1.2180 -0.5900 C.3 1 UNK -0.0283 6 C4 0.5630 -1.7420 0.8680 C.3 1 UNK -0.0484 7 C5 -0.0180 -0.5490 1.6590 C.3 1 UNK -0.0401 8 C6 -0.8630 -1.1910 -1.1030 C.3 1 UNK 0.0097 9 C7 0.9100 1.0940 -1.7210 C.3 1 UNK -0.0587 10 C8 2.3670 0.5230 0.1910 C.3 1 UNK -0.0587 11 C9 -0.4230 1.9310 1.0790 C.3 1 UNK -0.0523 12 H 1.2407 -1.7870 -1.2288 H 1 UNK 0.0310 13 H1 1.5464 -1.9872 1.2111 H 1 UNK 0.0268 14 H2 -0.0119 -2.6377 0.9779 H 1 UNK 0.0268 15 H3 -0.9508 -0.8070 2.1153 H 1 UNK 0.0275 16 H4 0.6113 -0.2271 2.4623 H 1 UNK 0.0275 17 H5 -0.9186 -0.9903 -2.1525 H 1 UNK 0.0345 18 H6 -1.4081 -2.1065 -1.0044 H 1 UNK 0.0345 19 H7 -0.0460 0.9590 -2.1822 H 1 UNK 0.0235 20 H8 1.6775 0.7567 -2.3858 H 1 UNK 0.0235 21 H9 1.0575 2.1311 -1.5029 H 1 UNK 0.0235 22 H10 2.4590 -0.0235 1.1063 H 1 UNK 0.0235 23 H11 2.4959 1.5674 0.3847 H 1 UNK 0.0235 24 H12 3.1159 0.1930 -0.4983 H 1 UNK 0.0235 25 H13 -0.5466 2.5987 0.2521 H 1 UNK 0.0239 26 H14 0.4268 2.2311 1.6558 H 1 UNK 0.0239 27 H15 -1.2987 1.9581 1.6933 H 1 UNK 0.0239 @BOND 1 1 2 2 2 2 3 1 3 2 8 1 4 3 4 1 5 3 7 1 6 3 11 1 7 4 5 1 8 4 9 1 9 4 10 1 10 5 6 1 11 5 8 1 12 6 7 1 13 5 12 1 14 6 13 1 15 6 14 1 16 7 15 1 17 7 16 1 18 8 17 1 19 8 18 1 20 9 19 1 21 9 20 1 22 9 21 1 23 10 22 1 24 10 23 1 25 10 24 1 26 11 25 1 27 11 26 1 28 11 27 1 @MOLECULE FDBF03138 16 15 0 0 0 SMALL GASTEIGER @ATOM 1 C -6.7290 -0.8280 -0.4020 C.3 1 UNK 0.0624 2 O -7.7390 -0.5340 -1.3700 O.3 1 UNK -0.3910 3 C1 -3.4660 1.3260 -0.7040 C.3 1 UNK -0.0375 4 C2 -3.6440 2.8190 -0.9930 C.3 1 UNK -0.0618 5 C3 -4.7700 0.7330 -0.2280 C.2 1 UNK -0.0861 6 C4 -5.4280 -0.2410 -0.8750 C.2 1 UNK -0.0629 7 H -6.6290 -1.8880 -0.2956 H 1 UNK 0.0601 8 H1 -6.9968 -0.4090 0.5454 H 1 UNK 0.0601 9 H2 -7.4885 -0.9171 -2.2252 H 1 UNK 0.2098 10 H3 -2.7212 1.1981 0.0535 H 1 UNK 0.0305 11 H4 -3.1608 0.8287 -1.6009 H 1 UNK 0.0305 12 H5 -3.9494 3.3214 -0.0990 H 1 UNK 0.0233 13 H6 -4.3906 2.9496 -1.7483 H 1 UNK 0.0233 14 H7 -2.7164 3.2294 -1.3337 H 1 UNK 0.0233 15 H8 -5.1793 1.0981 0.6462 H 1 UNK 0.0570 16 H9 -5.0175 -0.6085 -1.7476 H 1 UNK 0.0591 @BOND 1 2 1 1 2 4 3 1 3 6 1 1 4 6 5 2 5 3 5 1 6 1 7 1 7 1 8 1 8 2 9 1 9 3 10 1 10 3 11 1 11 4 12 1 12 4 13 1 13 4 14 1 14 5 15 1 15 6 16 1 @MOLECULE FDBF03139 17 17 0 0 0 SMALL GASTEIGER @ATOM 1 C -6.7290 -0.8280 -0.4020 C.3 1 UNK 0.0759 2 O -7.7390 -0.5340 -1.3700 O.3 1 UNK -0.3875 3 C1 -6.6910 -2.3110 -0.1690 C.3 1 UNK -0.0114 4 C2 -6.2050 -2.8150 1.1480 C.3 1 UNK -0.0472 5 C3 -7.6600 -2.9080 0.7940 C.3 1 UNK -0.0472 6 C4 -4.7700 0.7330 -0.2280 C.2 1 UNK -0.1002 7 C5 -5.4280 -0.2410 -0.8750 C.2 1 UNK -0.0627 8 H -6.9381 -0.3832 0.5484 H 1 UNK 0.0640 9 H1 -7.5107 -0.9549 -2.2136 H 1 UNK 0.2102 10 H2 -6.4312 -2.4963 -1.1903 H 1 UNK 0.0329 11 H3 -5.8794 -2.1252 1.8984 H 1 UNK 0.0269 12 H4 -5.4558 -3.5107 1.4636 H 1 UNK 0.0269 13 H5 -8.1012 -3.8608 0.5883 H 1 UNK 0.0269 14 H6 -8.5727 -2.5844 1.2492 H 1 UNK 0.0269 15 H7 -3.8798 1.0933 -0.6057 H 1 UNK 0.0533 16 H8 -5.1541 1.1218 0.6474 H 1 UNK 0.0533 17 H9 -5.0175 -0.6085 -1.7476 H 1 UNK 0.0592 @BOND 1 2 1 1 2 7 1 1 3 7 6 2 4 1 3 1 5 3 5 1 6 3 4 1 7 5 4 1 8 1 8 1 9 2 9 1 10 3 10 1 11 4 11 1 12 4 12 1 13 5 13 1 14 5 14 1 15 6 15 1 16 6 16 1 17 7 17 1 @MOLECULE FDBF03140 23 23 0 0 0 SMALL GASTEIGER @ATOM 1 C -6.7290 -0.8280 -0.4020 C.3 1 UNK 0.0762 2 O -7.7390 -0.5340 -1.3700 O.3 1 UNK -0.3875 3 C1 -3.4660 1.3260 -0.7040 C.3 1 UNK -0.0375 4 C2 -3.6440 2.8190 -0.9930 C.3 1 UNK -0.0618 5 C3 -6.6910 -2.3110 -0.1690 C.3 1 UNK -0.0113 6 C4 -6.2050 -2.8150 1.1480 C.3 1 UNK -0.0472 7 C5 -7.6600 -2.9080 0.7940 C.3 1 UNK -0.0472 8 C6 -4.7700 0.7330 -0.2280 C.2 1 UNK -0.0858 9 C7 -5.4280 -0.2410 -0.8750 C.2 1 UNK -0.0596 10 H -6.9381 -0.3832 0.5484 H 1 UNK 0.0640 11 H1 -7.5107 -0.9549 -2.2136 H 1 UNK 0.2102 12 H2 -2.7212 1.1981 0.0535 H 1 UNK 0.0305 13 H3 -3.1608 0.8287 -1.6009 H 1 UNK 0.0305 14 H4 -3.9494 3.3214 -0.0990 H 1 UNK 0.0233 15 H5 -4.3906 2.9496 -1.7483 H 1 UNK 0.0233 16 H6 -2.7164 3.2294 -1.3337 H 1 UNK 0.0233 17 H7 -6.4312 -2.4963 -1.1903 H 1 UNK 0.0329 18 H8 -5.8794 -2.1252 1.8984 H 1 UNK 0.0269 19 H9 -5.4558 -3.5107 1.4636 H 1 UNK 0.0269 20 H10 -8.1012 -3.8608 0.5883 H 1 UNK 0.0269 21 H11 -8.5727 -2.5844 1.2492 H 1 UNK 0.0269 22 H12 -5.1793 1.0981 0.6462 H 1 UNK 0.0570 23 H13 -5.0175 -0.6085 -1.7476 H 1 UNK 0.0594 @BOND 1 2 1 1 2 4 3 1 3 9 1 1 4 9 8 2 5 3 8 1 6 1 5 1 7 5 7 1 8 5 6 1 9 7 6 1 10 1 10 1 11 2 11 1 12 3 12 1 13 3 13 1 14 4 14 1 15 4 15 1 16 4 16 1 17 5 17 1 18 6 18 1 19 6 19 1 20 7 20 1 21 7 21 1 22 8 22 1 23 9 23 1 @MOLECULE FDBF03141 13 12 0 0 0 SMALL GASTEIGER @ATOM 1 O 7.3270 -0.0170 -1.2480 O.2 1 UNK -0.2738 2 C 6.7460 0.1210 -0.1730 C.2 1 UNK 0.2352 3 N 7.1870 -0.3580 1.0340 N.am 1 UNK -0.1975 4 O1 8.4000 -1.0590 1.0100 O.3 1 UNK -0.2952 5 C1 4.2230 -0.0580 -0.2560 C.3 1 UNK -0.0569 6 C2 5.4290 0.8620 -0.0700 C.3 1 UNK 0.0231 7 H 6.6817 -0.2178 1.8672 H 1 UNK 0.1822 8 H1 8.7385 -1.0884 0.1015 H 1 UNK 0.2414 9 H2 3.3223 0.5137 -0.1742 H 1 UNK 0.0234 10 H3 4.2336 -0.8168 0.4983 H 1 UNK 0.0234 11 H4 4.2688 -0.5151 -1.2224 H 1 UNK 0.0234 12 H5 5.3667 1.3182 0.8959 H 1 UNK 0.0356 13 H6 5.4047 1.5916 -0.8523 H 1 UNK 0.0356 @BOND 1 1 2 2 2 5 6 1 3 2 6 1 4 2 3 am 5 4 3 1 6 3 7 1 7 4 8 1 8 5 9 1 9 5 10 1 10 5 11 1 11 6 12 1 12 6 13 1 @MOLECULE FDBF03142 16 15 0 0 0 SMALL GASTEIGER @ATOM 1 O 7.3270 -0.0170 -1.2480 O.2 1 UNK -0.2737 2 C 6.7460 0.1210 -0.1730 C.2 1 UNK 0.2354 3 N 7.1870 -0.3580 1.0340 N.am 1 UNK -0.1975 4 O1 8.4000 -1.0590 1.0100 O.3 1 UNK -0.2952 5 C1 2.8930 0.6910 -0.1360 C.3 1 UNK -0.0648 6 C2 4.2230 -0.0580 -0.2560 C.3 1 UNK -0.0476 7 C3 5.4290 0.8620 -0.0700 C.3 1 UNK 0.0257 8 H 6.6817 -0.2178 1.8672 H 1 UNK 0.1822 9 H1 8.7385 -1.0884 0.1015 H 1 UNK 0.2414 10 H2 2.0836 0.0048 -0.2735 H 1 UNK 0.0230 11 H3 2.8447 1.4542 -0.8844 H 1 UNK 0.0230 12 H4 2.8213 1.1374 0.8338 H 1 UNK 0.0230 13 H5 4.2788 -0.5057 -1.2262 H 1 UNK 0.0267 14 H6 4.2529 -0.7955 0.5187 H 1 UNK 0.0267 15 H7 5.3667 1.3182 0.8959 H 1 UNK 0.0359 16 H8 5.4047 1.5916 -0.8523 H 1 UNK 0.0359 @BOND 1 1 2 2 2 6 5 1 3 6 7 1 4 2 7 1 5 2 3 am 6 4 3 1 7 3 8 1 8 4 9 1 9 5 10 1 10 5 11 1 11 5 12 1 12 6 13 1 13 6 14 1 14 7 15 1 15 7 16 1 @MOLECULE FDBF03143 19 18 0 0 0 SMALL GASTEIGER @ATOM 1 O 7.3270 -0.0170 -1.2480 O.2 1 UNK -0.2737 2 C 6.7460 0.1210 -0.1730 C.2 1 UNK 0.2354 3 N 7.1870 -0.3580 1.0340 N.am 1 UNK -0.1975 4 O1 8.4000 -1.0590 1.0100 O.3 1 UNK -0.2952 5 C1 2.8930 0.6910 -0.1360 C.3 1 UNK -0.0555 6 C2 1.7040 -0.2610 -0.2960 C.3 1 UNK -0.0653 7 C3 4.2230 -0.0580 -0.2560 C.3 1 UNK -0.0450 8 C4 5.4290 0.8620 -0.0700 C.3 1 UNK 0.0259 9 H 6.6817 -0.2178 1.8672 H 1 UNK 0.1822 10 H1 8.7385 -1.0884 0.1015 H 1 UNK 0.2414 11 H2 2.8403 1.1564 0.8260 H 1 UNK 0.0263 12 H3 2.8463 1.4246 -0.9135 H 1 UNK 0.0263 13 H4 1.7347 -1.0027 0.4746 H 1 UNK 0.0230 14 H5 1.7552 -0.7381 -1.2524 H 1 UNK 0.0230 15 H6 0.7914 0.2926 -0.2220 H 1 UNK 0.0230 16 H7 4.2788 -0.5057 -1.2262 H 1 UNK 0.0270 17 H8 4.2529 -0.7955 0.5187 H 1 UNK 0.0270 18 H9 5.3667 1.3182 0.8959 H 1 UNK 0.0359 19 H10 5.4047 1.5916 -0.8523 H 1 UNK 0.0359 @BOND 1 1 2 2 2 6 5 1 3 7 5 1 4 7 8 1 5 2 8 1 6 2 3 am 7 4 3 1 8 3 9 1 9 4 10 1 10 5 11 1 11 5 12 1 12 6 13 1 13 6 14 1 14 6 15 1 15 7 16 1 16 7 17 1 17 8 18 1 18 8 19 1 @MOLECULE FDBF03144 18 17 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.3160 1.2910 0.1370 C.3 1 UNK -0.0618 2 C1 4.7410 1.7700 0.4450 C.3 1 UNK -0.0374 3 C2 4.7830 3.2030 0.9020 C.2 1 UNK -0.0855 4 C3 5.0190 4.3020 0.1610 C.2 1 UNK -0.0796 5 C4 5.0380 5.6640 0.8030 C.3 1 UNK -0.0440 6 C5 5.2650 4.3140 -1.3220 C.3 1 UNK -0.0440 7 H 3.3441 0.2701 -0.1822 H 1 UNK 0.0233 8 H1 2.8963 1.8960 -0.6394 H 1 UNK 0.0233 9 H2 2.7140 1.3729 1.0178 H 1 UNK 0.0233 10 H3 5.3335 1.6752 -0.4409 H 1 UNK 0.0305 11 H4 5.1218 1.1645 1.2408 H 1 UNK 0.0305 12 H5 4.6096 3.3630 1.9067 H 1 UNK 0.0571 13 H6 5.2400 6.4061 0.0592 H 1 UNK 0.0274 14 H7 5.8004 5.6941 1.5532 H 1 UNK 0.0274 15 H8 4.0871 5.8596 1.2529 H 1 UNK 0.0274 16 H9 5.4231 5.3204 -1.6492 H 1 UNK 0.0274 17 H10 4.4160 3.9038 -1.8277 H 1 UNK 0.0274 18 H11 6.1310 3.7263 -1.5447 H 1 UNK 0.0274 @BOND 1 6 4 1 2 1 2 1 3 4 5 1 4 4 3 2 5 2 3 1 6 1 7 1 7 1 8 1 8 1 9 1 9 2 10 1 10 2 11 1 11 3 12 1 12 5 13 1 13 5 14 1 14 5 15 1 15 6 16 1 16 6 17 1 17 6 18 1 @MOLECULE FDBF03145 20 21 0 0 0 SMALL GASTEIGER @ATOM 1 N -1.1190 2.4710 0.3980 N.4 1 UNK -0.3604 2 C -1.6660 1.2190 0.2290 C.3 1 UNK 0.0469 3 C1 -0.6780 0.4130 -0.3410 C.3 1 UNK 0.0060 4 C2 0.4780 1.2250 -0.5090 C.3 1 UNK -0.0253 5 C3 0.1760 2.4850 -0.0460 C.3 1 UNK 0.0056 6 C4 -0.9800 -0.9350 -0.6210 C.3 1 UNK -0.0108 7 C5 -2.2560 -1.4250 -0.3200 C.3 1 UNK 0.1176 8 C6 -3.2220 -0.5980 0.2490 C.3 1 UNK -0.0182 9 C7 -2.9450 0.7420 0.5350 C.3 1 UNK -0.0343 10 O -2.5560 -2.7270 -0.5890 O.3 1 UNK -0.5067 11 C8 1.7750 0.8030 -1.0760 C.3 1 UNK -0.0377 12 H -1.5910 3.2446 0.7826 H 1 UNK 0.1653 13 H1 0.8129 3.2969 -0.0353 H 1 UNK 0.0810 14 H2 -0.2691 -1.5529 -1.0427 H 1 UNK 0.0661 15 H3 -4.1564 -0.9805 0.4626 H 1 UNK 0.0655 16 H4 -3.6583 1.3572 0.9567 H 1 UNK 0.0639 17 H5 -1.9098 -3.2873 -0.9717 H 1 UNK 0.2921 18 H6 1.7243 -0.2294 -1.3527 H 1 UNK 0.0278 19 H7 2.5448 0.9391 -0.3454 H 1 UNK 0.0278 20 H8 1.9954 1.3936 -1.9406 H 1 UNK 0.0278 @BOND 1 11 4 1 2 6 3 1 3 6 7 1 4 10 7 1 5 4 3 1 6 4 5 1 7 3 2 1 8 7 8 1 9 5 1 1 10 2 1 1 11 2 9 1 12 8 9 1 13 1 12 1 14 5 13 1 15 6 14 1 16 8 15 1 17 9 16 1 18 10 17 1 19 11 18 1 20 11 19 1 21 11 20 1 @MOLECULE FDBF03146 17 18 0 0 0 SMALL GASTEIGER @ATOM 1 N -1.1190 2.4710 0.3980 N.4 1 UNK -0.3606 2 C -1.6660 1.2190 0.2290 C.3 1 UNK 0.0467 3 C1 -0.6780 0.4130 -0.3410 C.3 1 UNK 0.0031 4 C2 0.4780 1.2250 -0.5090 C.3 1 UNK -0.0365 5 C3 0.1760 2.4850 -0.0460 C.3 1 UNK 0.0027 6 C4 -0.9800 -0.9350 -0.6210 C.3 1 UNK -0.0110 7 C5 -2.2560 -1.4250 -0.3200 C.3 1 UNK 0.1175 8 C6 -3.2220 -0.5980 0.2490 C.3 1 UNK -0.0182 9 C7 -2.9450 0.7420 0.5350 C.3 1 UNK -0.0344 10 O -2.5560 -2.7270 -0.5890 O.3 1 UNK -0.5067 11 H -1.5910 3.2446 0.7826 H 1 UNK 0.1653 12 H1 1.3811 0.9231 -0.9068 H 1 UNK 0.0638 13 H2 0.8129 3.2969 -0.0353 H 1 UNK 0.0807 14 H3 -0.2691 -1.5529 -1.0427 H 1 UNK 0.0661 15 H4 -4.1564 -0.9805 0.4626 H 1 UNK 0.0655 16 H5 -3.6583 1.3572 0.9567 H 1 UNK 0.0639 17 H6 -1.9098 -3.2873 -0.9717 H 1 UNK 0.2921 @BOND 1 1 2 1 2 1 5 1 3 2 3 1 4 2 9 1 5 3 4 1 6 3 6 1 7 4 5 1 8 6 7 1 9 7 10 1 10 7 8 1 11 8 9 1 12 1 11 1 13 4 12 1 14 5 13 1 15 6 14 1 16 8 15 1 17 9 16 1 18 10 17 1 @MOLECULE FDBF03147 18 18 0 0 0 SMALL GASTEIGER @ATOM 1 C 9.8520 -0.9260 0.6920 C.3 1 UNK -0.0362 2 C1 10.8270 -1.9310 1.3330 C.3 1 UNK 0.0843 3 O 12.1520 -1.4040 1.3940 O.3 1 UNK -0.3716 4 C2 13.0120 -2.5140 1.6610 C.3 1 UNK 0.0766 5 C3 12.4000 -3.6950 0.8820 C.3 1 UNK 0.1067 6 O1 12.2890 -4.8210 1.7550 O.3 1 UNK -0.3869 7 C4 10.9950 -3.2060 0.4830 C.3 1 UNK 0.1089 8 O2 11.0200 -2.8720 -0.9080 O.3 1 UNK -0.3866 9 H 8.8705 -1.3510 0.6616 H 1 UNK 0.0255 10 H1 10.1744 -0.7015 -0.3033 H 1 UNK 0.0255 11 H2 9.8337 -0.0272 1.2722 H 1 UNK 0.0255 12 H3 10.4063 -2.1337 2.2957 H 1 UNK 0.0620 13 H4 14.0045 -2.3112 1.3165 H 1 UNK 0.0586 14 H5 13.0854 -2.7205 2.7083 H 1 UNK 0.0586 15 H6 12.9855 -3.9871 0.0354 H 1 UNK 0.0643 16 H7 11.7606 -4.5775 2.5311 H 1 UNK 0.2100 17 H8 10.2101 -3.9166 0.6377 H 1 UNK 0.0646 18 H9 11.7257 -2.2273 -1.0731 H 1 UNK 0.2100 @BOND 1 8 7 1 2 7 5 1 3 7 2 1 4 1 2 1 5 5 4 1 6 5 6 1 7 2 3 1 8 3 4 1 9 1 9 1 10 1 10 1 11 1 11 1 12 2 12 1 13 4 13 1 14 4 14 1 15 5 15 1 16 6 16 1 17 7 17 1 18 8 18 1 @MOLECULE FDBF03148 21 20 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.5760 3.1550 0.6170 C.3 1 UNK -0.0376 2 C1 4.7870 0.0960 -0.6160 C.3 1 UNK -0.0350 3 C2 4.0160 1.3810 -0.5280 C.2 1 UNK -0.0879 4 C3 3.3470 1.8690 0.5270 C.2 1 UNK -0.0882 5 C4 2.8750 -1.2850 -1.6980 C.3 1 UNK -0.0650 6 C5 1.1230 2.9470 1.0550 C.3 1 UNK -0.0618 7 C6 4.3290 -0.8010 -1.7730 C.3 1 UNK -0.0525 8 H 2.5793 3.6235 -0.3450 H 1 UNK 0.0305 9 H1 3.0513 3.7643 1.3571 H 1 UNK 0.0305 10 H2 5.8222 0.3285 -0.7543 H 1 UNK 0.0307 11 H3 4.6159 -0.4423 0.2928 H 1 UNK 0.0307 12 H4 3.9986 1.9589 -1.3828 H 1 UNK 0.0569 13 H5 3.3640 1.2903 1.3813 H 1 UNK 0.0569 14 H6 2.6593 -1.8993 -2.5471 H 1 UNK 0.0230 15 H7 2.2178 -0.4406 -1.6925 H 1 UNK 0.0230 16 H8 2.7338 -1.8526 -0.8020 H 1 UNK 0.0230 17 H9 0.6167 2.3394 0.3343 H 1 UNK 0.0233 18 H10 0.6334 3.8956 1.1288 H 1 UNK 0.0233 19 H11 1.1039 2.4607 2.0079 H 1 UNK 0.0233 20 H12 4.4468 -0.2509 -2.6832 H 1 UNK 0.0266 21 H13 4.9348 -1.6814 -1.7197 H 1 UNK 0.0266 @BOND 1 7 5 1 2 7 2 1 3 2 3 1 4 3 4 2 5 4 1 1 6 1 6 1 7 1 8 1 8 1 9 1 9 2 10 1 10 2 11 1 11 3 12 1 12 4 13 1 13 5 14 1 14 5 15 1 15 5 16 1 16 6 17 1 17 6 18 1 18 6 19 1 19 7 20 1 20 7 21 1 @MOLECULE FDBF03149 21 20 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.5760 3.1550 0.6170 C.3 1 UNK -0.0348 2 C1 4.7870 0.0960 -0.6160 C.3 1 UNK -0.0468 3 C2 4.0160 1.3810 -0.5280 C.2 1 UNK -0.0910 4 C3 3.3470 1.8690 0.5270 C.2 1 UNK -0.0882 5 C4 0.3130 2.1100 0.0610 C.3 1 UNK -0.0556 6 C5 1.1230 2.9470 1.0550 C.3 1 UNK -0.0499 7 C6 -1.1370 1.9510 0.5230 C.3 1 UNK -0.0653 8 H 2.5793 3.6235 -0.3450 H 1 UNK 0.0307 9 H1 3.0513 3.7643 1.3571 H 1 UNK 0.0307 10 H2 5.2048 -0.0029 -1.5961 H 1 UNK 0.0272 11 H3 4.1313 -0.7273 -0.4230 H 1 UNK 0.0272 12 H4 5.5745 0.1022 0.1084 H 1 UNK 0.0272 13 H5 3.9986 1.9589 -1.3828 H 1 UNK 0.0566 14 H6 3.3640 1.2903 1.3813 H 1 UNK 0.0569 15 H7 0.3241 2.5941 -0.8931 H 1 UNK 0.0263 16 H8 0.7563 1.1383 -0.0034 H 1 UNK 0.0263 17 H9 1.1202 2.4490 2.0020 H 1 UNK 0.0268 18 H10 0.6638 3.9119 1.1101 H 1 UNK 0.0268 19 H11 -1.5967 2.9147 0.5931 H 1 UNK 0.0230 20 H12 -1.1558 1.4762 1.4817 H 1 UNK 0.0230 21 H13 -1.6724 1.3509 -0.1828 H 1 UNK 0.0230 @BOND 1 2 3 1 2 3 4 2 3 5 7 1 4 5 6 1 5 4 1 1 6 1 6 1 7 1 8 1 8 1 9 1 9 2 10 1 10 2 11 1 11 2 12 1 12 3 13 1 13 4 14 1 14 5 15 1 15 5 16 1 16 6 17 1 17 6 18 1 18 7 19 1 19 7 20 1 20 7 21 1 @MOLECULE FDBF03150 11 10 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.7080 -0.1120 0.4000 C.3 1 UNK 0.0915 2 O -1.3870 1.1180 0.1970 O.3 1 UNK -0.3863 3 C1 -1.3670 -1.1630 -0.4760 C.3 1 UNK -0.0336 4 O1 1.4880 -1.0370 0.2620 O.co2 1 UNK -0.5472 5 C2 0.7480 0.0780 0.0290 C.2 1 UNK 0.0699 6 O2 1.2260 1.1150 -0.4120 O.co2 1 UNK -0.5472 7 H -0.7600 -0.4292 1.4206 H 1 UNK 0.0652 8 H1 -1.3196 1.3744 -0.7361 H 1 UNK 0.2103 9 H2 -1.3201 -0.8547 -1.4995 H 1 UNK 0.0258 10 H3 -2.3901 -1.2793 -0.1851 H 1 UNK 0.0258 11 H4 -0.8551 -2.0955 -0.3606 H 1 UNK 0.0258 @BOND 1 1 2 1 2 1 3 1 3 1 5 1 4 4 5 ar 5 5 6 ar 6 1 7 1 7 2 8 1 8 3 9 1 9 3 10 1 10 3 11 1 @MOLECULE FDBF03151 17 17 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.5530 -1.0330 -0.4920 C.ar 1 UNK 0.0251 2 C1 -1.3480 -0.0360 0.0730 C.ar 1 UNK -0.0294 3 C2 -2.7380 -0.1480 0.0350 C.ar 1 UNK 0.0565 4 C3 -3.3330 -1.2560 -0.5680 C.ar 1 UNK -0.0500 5 C4 -2.5370 -2.2530 -1.1340 C.ar 1 UNK -0.0595 6 C5 -1.1470 -2.1410 -1.0960 C.ar 1 UNK -0.0410 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 0.4175 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 -0.3579 12 H -0.9082 0.7842 0.5190 H 1 UNK 0.0641 13 H1 -4.3613 -1.3386 -0.5957 H 1 UNK 0.0623 14 H2 -2.9767 -3.0729 -1.5806 H 1 UNK 0.0618 15 H3 -0.5583 -2.8779 -1.5148 H 1 UNK 0.0636 16 H4 1.4143 -1.6227 -0.8548 H 1 UNK 0.1423 17 H5 1.2727 -0.1358 -0.0321 H 1 UNK 0.1423 @BOND 1 5 6 ar 2 5 4 ar 3 6 1 ar 4 4 3 ar 5 1 11 1 6 1 2 ar 7 3 2 ar 8 3 8 1 9 10 8 1 10 7 8 1 11 8 9 1 12 2 12 1 13 4 13 1 14 5 14 1 15 6 15 1 16 11 16 1 17 11 17 1 @MOLECULE FDBF03152 18 18 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.7160 0.6210 -1.1470 C.3 1 UNK 0.0120 2 O -3.0890 2.7140 -2.1210 O.co2 1 UNK -0.5495 3 C1 -4.1460 1.9060 -1.8410 C.2 1 UNK 0.0460 4 O1 -5.3010 2.2230 -2.0970 O.co2 1 UNK -0.5495 5 C2 -4.8940 -0.2950 -0.8520 C.ar 1 UNK -0.0417 6 C3 -5.8850 0.1100 0.0420 C.ar 1 UNK -0.0548 7 C4 -6.9650 -0.7290 0.3140 C.ar 1 UNK -0.0199 8 C5 -7.0540 -1.9740 -0.3090 C.ar 1 UNK 0.1169 9 C6 -6.0640 -2.3790 -1.2030 C.ar 1 UNK -0.0199 10 C7 -4.9830 -1.5400 -1.4750 C.ar 1 UNK -0.0548 11 O2 -8.1080 -2.7930 -0.0440 O.3 1 UNK -0.5068 12 H -3.2352 0.8719 -0.2246 H 1 UNK 0.0373 13 H1 -3.0512 0.0998 -1.8037 H 1 UNK 0.0373 14 H2 -5.8189 1.0312 0.5025 H 1 UNK 0.0622 15 H3 -7.6980 -0.4291 0.9757 H 1 UNK 0.0654 16 H4 -6.1308 -3.3000 -1.6639 H 1 UNK 0.0654 17 H5 -4.2499 -1.8401 -2.1365 H 1 UNK 0.0622 18 H6 -8.1682 -3.6293 -0.4622 H 1 UNK 0.2921 @BOND 1 2 3 ar 2 4 3 ar 3 3 1 1 4 10 9 ar 5 10 5 ar 6 9 8 ar 7 1 5 1 8 5 6 ar 9 8 11 1 10 8 7 ar 11 6 7 ar 12 1 12 1 13 1 13 1 14 6 14 1 15 7 15 1 16 9 16 1 17 10 17 1 18 11 18 1 @MOLECULE FDBF03154 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 S -0.3480 0.9500 2.1090 S.3 1 UNK -0.1375 2 P -0.0610 0.0530 0.3910 P.3 1 UNK 0.0080 3 N -1.3580 0.1090 -0.6570 N.3 1 UNK -0.2731 4 C -2.5490 -0.6120 -0.2420 C.3 1 UNK 0.0164 5 C1 -2.5050 0.8880 -0.2210 C.3 1 UNK 0.0164 6 H 0.7721 0.8372 2.8720 H 1 UNK 0.1076 7 H1 1.0173 0.6504 -0.2294 H 1 UNK 0.0852 8 H2 -2.5520 -1.1629 0.6753 H 1 UNK 0.0443 9 H3 -3.1860 -1.3502 -0.6827 H 1 UNK 0.0443 10 H4 -3.0728 1.4529 -0.9305 H 1 UNK 0.0443 11 H5 -2.6774 1.6461 0.5142 H 1 UNK 0.0443 @BOND 1 3 4 1 2 3 5 1 3 3 2 1 4 4 5 1 5 2 1 1 6 1 6 1 7 2 7 1 8 4 8 1 9 4 9 1 10 5 10 1 11 5 11 1 @MOLECULE FDBF03155 17 18 0 0 0 SMALL GASTEIGER @ATOM 1 S -0.3480 0.9500 2.1090 S.3 1 UNK -0.1190 2 P -0.0610 0.0530 0.3910 P.3 1 UNK 0.1017 3 N -1.3580 0.1090 -0.6570 N.3 1 UNK -0.2585 4 C -2.5490 -0.6120 -0.2420 C.3 1 UNK 0.0177 5 C1 -2.5050 0.8880 -0.2210 C.3 1 UNK 0.0177 6 N1 0.2830 -1.5760 0.4970 N.3 1 UNK -0.2585 7 C2 0.6360 -2.2380 -0.7480 C.3 1 UNK 0.0177 8 C3 1.6730 -1.9550 0.3000 C.3 1 UNK 0.0177 9 H -0.6187 2.2653 1.8940 H 1 UNK 0.1090 10 H1 -2.5520 -1.1629 0.6753 H 1 UNK 0.0443 11 H2 -3.1860 -1.3502 -0.6827 H 1 UNK 0.0443 12 H3 -3.0728 1.4529 -0.9305 H 1 UNK 0.0443 13 H4 -2.6774 1.6461 0.5142 H 1 UNK 0.0443 14 H5 0.3175 -3.2428 -0.9320 H 1 UNK 0.0443 15 H6 0.5229 -2.0159 -1.7886 H 1 UNK 0.0443 16 H7 2.4167 -1.2042 0.1320 H 1 UNK 0.0443 17 H8 2.3891 -2.5372 0.8415 H 1 UNK 0.0443 @BOND 1 7 8 1 2 7 6 1 3 3 4 1 4 3 5 1 5 3 2 1 6 4 5 1 7 8 6 1 8 2 6 1 9 2 1 1 10 1 9 1 11 4 10 1 12 4 11 1 13 5 12 1 14 5 13 1 15 7 14 1 16 7 15 1 17 8 16 1 18 8 17 1 @MOLECULE FDBF03156 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 N -1.3580 0.1090 -0.6570 N.4 1 UNK 0.2345 2 C -2.5490 -0.6120 -0.2420 C.3 1 UNK 0.0076 3 C1 -2.5050 0.8880 -0.2210 C.3 1 UNK 0.0076 4 H -1.0891 0.1147 -1.6409 H 1 UNK 0.2018 5 H1 -0.3767 0.0760 -0.3806 H 1 UNK 0.2018 6 H2 -2.5520 -1.1629 0.6753 H 1 UNK 0.0867 7 H3 -3.1860 -1.3502 -0.6827 H 1 UNK 0.0867 8 H4 -3.0728 1.4529 -0.9305 H 1 UNK 0.0867 9 H5 -2.6774 1.6461 0.5142 H 1 UNK 0.0867 @BOND 1 1 2 1 2 1 3 1 3 2 3 1 4 1 4 1 5 1 5 1 6 2 6 1 7 2 7 1 8 3 8 1 9 3 9 1 @MOLECULE FDBF03157 28 29 0 0 0 SMALL GASTEIGER @ATOM 1 C 10.3170 5.7660 1.3320 C.ar 1 UNK -0.0600 2 C1 11.0180 4.6440 0.8820 C.ar 1 UNK -0.0404 3 C2 12.3920 4.5260 1.1120 C.ar 1 UNK 0.0348 4 C3 13.0570 5.5340 1.8160 C.ar 1 UNK -0.0404 5 C4 12.3600 6.6520 2.2820 C.ar 1 UNK -0.0600 6 C5 10.9900 6.7680 2.0370 C.ar 1 UNK -0.0616 7 C6 18.1740 0.3750 -0.3870 C.ar 1 UNK -0.0600 8 C7 16.8090 0.6170 -0.2030 C.ar 1 UNK -0.0404 9 C8 16.3280 1.9250 -0.1010 C.ar 1 UNK 0.0348 10 C9 17.2230 2.9950 -0.2010 C.ar 1 UNK -0.0404 11 C10 18.5860 2.7610 -0.3980 C.ar 1 UNK -0.0600 12 C11 19.0600 1.4510 -0.4890 C.ar 1 UNK -0.0616 13 O 15.1500 4.2550 0.8520 O.2 1 UNK -0.2522 14 C12 14.4320 3.3160 0.5440 C.2 1 UNK 0.3081 15 N 14.9380 2.1460 0.0970 N.am 1 UNK -0.2692 16 N1 13.0860 3.3840 0.6290 N.am 1 UNK -0.2692 17 H 9.3060 5.8545 1.1445 H 1 UNK 0.0618 18 H1 10.5176 3.8967 0.3759 H 1 UNK 0.0636 19 H2 14.0704 5.4519 1.9930 H 1 UNK 0.0636 20 H3 12.8563 7.3899 2.8057 H 1 UNK 0.0618 21 H4 10.4739 7.5945 2.3769 H 1 UNK 0.0618 22 H5 18.5254 -0.5935 -0.4472 H 1 UNK 0.0618 23 H6 16.1519 -0.1764 -0.1421 H 1 UNK 0.0636 24 H7 16.8743 3.9636 -0.1288 H 1 UNK 0.0636 25 H8 19.2410 3.5546 -0.4761 H 1 UNK 0.0618 26 H9 20.0671 1.2768 -0.6319 H 1 UNK 0.0618 27 H10 14.3138 1.4109 -0.1012 H 1 UNK 0.1564 28 H11 12.5592 2.6034 0.3420 H 1 UNK 0.1564 @BOND 1 12 11 ar 2 12 7 ar 3 11 10 ar 4 7 8 ar 5 8 9 ar 6 10 9 ar 7 9 15 1 8 15 14 am 9 14 16 am 10 14 13 2 11 16 3 1 12 2 3 ar 13 2 1 ar 14 3 4 ar 15 1 6 ar 16 4 5 ar 17 6 5 ar 18 1 17 1 19 2 18 1 20 4 19 1 21 5 20 1 22 6 21 1 23 7 22 1 24 8 23 1 25 10 24 1 26 11 25 1 27 12 26 1 28 15 27 1 29 16 28 1 @MOLECULE FDBF03158 32 34 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.8080 0.1050 -0.0130 C.ar 1 UNK -0.0179 2 C1 -4.3660 1.2510 0.5530 C.ar 1 UNK -0.0540 3 C2 -5.7490 1.3480 0.7110 C.ar 1 UNK -0.0612 4 C3 -6.5730 0.2990 0.3020 C.ar 1 UNK -0.0617 5 C4 -6.0140 -0.8470 -0.2640 C.ar 1 UNK -0.0612 6 C5 -4.6310 -0.9440 -0.4210 C.ar 1 UNK -0.0540 7 C6 0.3920 -0.1900 -0.4910 C.ar 1 UNK -0.0277 8 C7 -0.3900 0.3560 -1.5100 C.ar 1 UNK -0.0563 9 C8 -1.7720 0.4540 -1.3520 C.ar 1 UNK -0.0537 10 C9 -2.3730 0.0050 -0.1760 C.ar 1 UNK -0.0179 11 C10 -1.5920 -0.5420 0.8420 C.ar 1 UNK -0.0537 12 C11 -0.2100 -0.6400 0.6840 C.ar 1 UNK -0.0563 13 N 2.4630 -1.5480 -0.0920 N.ar 1 UNK -0.3325 14 C12 3.0020 -1.6420 1.1250 C.ar 1 UNK 0.0244 15 C13 3.3970 -2.9580 1.1840 C.ar 1 UNK 0.0454 16 N1 3.0940 -3.6190 0.0200 N.ar 1 UNK -0.2441 17 C14 2.5190 -2.7140 -0.7390 C.ar 1 UNK 0.0962 18 C15 1.8700 -0.2940 -0.6590 C.3 1 UNK 0.0492 19 H -3.7563 2.0270 0.8549 H 1 UNK 0.0624 20 H1 -6.1623 2.1956 1.1303 H 1 UNK 0.0618 21 H2 -7.5959 0.3709 0.4182 H 1 UNK 0.0618 22 H3 -6.6234 -1.6230 -0.5666 H 1 UNK 0.0618 23 H4 -4.2173 -1.7920 -0.8390 H 1 UNK 0.0624 24 H5 0.0546 0.6872 -2.3804 H 1 UNK 0.0621 25 H6 -2.3501 0.8587 -2.1050 H 1 UNK 0.0624 26 H7 -2.0368 -0.8741 1.7120 H 1 UNK 0.0624 27 H8 0.3677 -1.0457 1.4368 H 1 UNK 0.0621 28 H9 3.0986 -0.9083 1.8443 H 1 UNK 0.0825 29 H10 3.8608 -3.3919 1.9974 H 1 UNK 0.0845 30 H11 2.1635 -2.8799 -1.6935 H 1 UNK 0.1029 31 H12 2.3235 0.5430 -0.1705 H 1 UNK 0.0541 32 H13 2.0607 -0.3109 -1.7117 H 1 UNK 0.0541 @BOND 1 8 9 ar 2 8 7 ar 3 9 10 ar 4 17 13 ar 5 17 16 ar 6 18 7 1 7 18 13 1 8 7 12 ar 9 6 5 ar 10 6 1 ar 11 5 4 ar 12 10 1 1 13 10 11 ar 14 13 14 ar 15 1 2 ar 16 16 15 ar 17 4 3 ar 18 2 3 ar 19 12 11 ar 20 14 15 ar 21 2 19 1 22 3 20 1 23 4 21 1 24 5 22 1 25 6 23 1 26 8 24 1 27 9 25 1 28 11 26 1 29 12 27 1 30 14 28 1 31 15 29 1 32 17 30 1 33 18 31 1 34 18 32 1 @MOLECULE FDBF03160 20 20 0 0 0 SMALL GASTEIGER @ATOM 1 N 3.5970 -2.5820 0.0790 N.ar 1 UNK -0.3290 2 C 2.3070 -2.4410 -0.2550 C.ar 1 UNK 0.1334 3 N1 1.7050 -3.6460 -0.1940 N.ar 1 UNK -0.1343 4 N2 2.6290 -4.5410 0.1710 N.ar 1 UNK -0.1349 5 C1 3.7940 -3.8840 0.3330 C.ar 1 UNK 0.1278 6 C2 5.1140 -4.5330 0.7360 C.3 1 UNK -0.0046 7 C3 1.6270 -1.1330 -0.6410 C.3 1 UNK 0.0133 8 C4 1.7630 -0.9170 -2.1590 C.3 1 UNK -0.0558 9 C5 0.1370 -1.1920 -0.2570 C.3 1 UNK -0.0558 10 H 4.2714 -1.8664 0.1285 H 1 UNK 0.1682 11 H1 5.8769 -3.7848 0.7920 H 1 UNK 0.0308 12 H2 5.3875 -5.2674 0.0074 H 1 UNK 0.0308 13 H3 5.0038 -5.0022 1.6913 H 1 UNK 0.0308 14 H4 2.0919 -0.3210 -0.1219 H 1 UNK 0.0374 15 H5 1.2980 -1.7291 -2.6779 H 1 UNK 0.0236 16 H6 2.7993 -0.8727 -2.4215 H 1 UNK 0.0236 17 H7 1.2862 0.0009 -2.4328 H 1 UNK 0.0236 18 H8 -0.3327 -2.0028 -0.7737 H 1 UNK 0.0236 19 H9 -0.3381 -0.2727 -0.5291 H 1 UNK 0.0236 20 H10 0.0464 -1.3416 0.7986 H 1 UNK 0.0236 @BOND 1 8 7 1 2 7 9 1 3 7 2 1 4 2 3 ar 5 2 1 ar 6 3 4 ar 7 1 5 ar 8 4 5 ar 9 5 6 1 10 1 10 1 11 6 11 1 12 6 12 1 13 6 13 1 14 7 14 1 15 8 15 1 16 8 16 1 17 8 17 1 18 9 18 1 19 9 19 1 20 9 20 1 @MOLECULE FDBF03161 22 22 0 0 0 SMALL GASTEIGER @ATOM 1 F 1.3010 3.3530 1.0470 F 1 UNK -0.2057 2 C 1.2450 2.0990 0.5220 C.3 1 UNK 0.2490 3 F1 -0.0550 1.7230 0.3930 F 1 UNK -0.2057 4 C1 1.9180 2.0840 -0.8650 C.3 1 UNK 0.0114 5 C2 3.4040 2.4740 -0.7360 C.3 1 UNK -0.0365 6 C3 4.1280 1.4990 0.2150 C.3 1 UNK 0.0357 7 C4 3.4470 1.4930 1.6000 C.3 1 UNK -0.0365 8 C5 1.9620 1.1070 1.4590 C.3 1 UNK 0.0114 9 O 6.0370 2.2580 1.3910 O.2 1 UNK -0.2757 10 C6 5.5750 1.8940 0.3210 C.2 1 UNK 0.2136 11 N 6.2900 1.8070 -0.8200 N.am 1 UNK -0.3291 12 H 1.8447 1.1020 -1.2835 H 1 UNK 0.0323 13 H1 1.4247 2.7884 -1.5017 H 1 UNK 0.0323 14 H2 3.4764 3.4678 -0.3460 H 1 UNK 0.0274 15 H3 3.8632 2.4270 -1.7013 H 1 UNK 0.0274 16 H4 4.0703 0.5050 -0.1770 H 1 UNK 0.0394 17 H5 3.5193 2.4683 2.0340 H 1 UNK 0.0274 18 H6 3.9364 0.7777 2.2275 H 1 UNK 0.0274 19 H7 1.8897 0.1201 1.0521 H 1 UNK 0.0323 20 H8 1.4986 1.1374 2.4230 H 1 UNK 0.0323 21 H9 5.8563 1.5057 -1.6509 H 1 UNK 0.1449 22 H10 7.2453 2.0449 -0.8216 H 1 UNK 0.1449 @BOND 1 4 5 1 2 4 2 1 3 11 10 am 4 5 6 1 5 6 10 1 6 6 7 1 7 10 9 2 8 3 2 1 9 2 1 1 10 2 8 1 11 8 7 1 12 4 12 1 13 4 13 1 14 5 14 1 15 5 15 1 16 6 16 1 17 7 17 1 18 7 18 1 19 8 19 1 20 8 20 1 21 11 21 1 22 11 22 1 @MOLECULE FDBF03163 28 29 0 0 0 SMALL GASTEIGER @ATOM 1 N 7.1300 -0.4970 0.1750 N.4 1 UNK 0.2393 2 C 6.7970 -1.2880 1.3720 C.3 1 UNK -0.0204 3 C1 5.2650 -1.4430 1.4650 C.3 1 UNK -0.0094 4 C2 4.5440 -1.5560 0.0980 C.3 1 UNK -0.0429 5 C3 5.4170 -1.5930 -1.1790 C.3 1 UNK -0.0094 6 C4 6.9300 -1.4680 -0.9120 C.3 1 UNK -0.0204 7 C5 7.4680 -2.8150 -0.3920 C.3 1 UNK -0.0046 8 C6 7.4270 -2.6730 1.1390 C.3 1 UNK -0.0046 9 C7 8.5170 -0.0000 0.2040 C.3 1 UNK -0.0343 10 C8 8.5170 1.5360 0.3170 C.3 1 UNK -0.0244 11 H 6.5624 0.3455 0.0834 H 1 UNK 0.2039 12 H1 7.1525 -0.8277 2.2701 H 1 UNK 0.0851 13 H2 5.0526 -2.3275 2.0285 H 1 UNK 0.0320 14 H3 4.8976 -0.5516 1.9289 H 1 UNK 0.0320 15 H4 3.9665 -2.4566 0.1156 H 1 UNK 0.0269 16 H5 3.9833 -0.6485 0.0141 H 1 UNK 0.0269 17 H6 5.2400 -2.5217 -1.6800 H 1 UNK 0.0320 18 H7 5.1370 -0.7450 -1.7684 H 1 UNK 0.0320 19 H8 7.4255 -1.1733 -1.8134 H 1 UNK 0.0851 20 H9 8.4694 -2.9798 -0.7310 H 1 UNK 0.0322 21 H10 6.8940 -3.6476 -0.7415 H 1 UNK 0.0322 22 H11 8.4137 -2.7154 1.5508 H 1 UNK 0.0322 23 H12 6.8744 -3.4594 1.6093 H 1 UNK 0.0322 24 H13 9.0175 -0.2902 -0.6961 H 1 UNK 0.0812 25 H14 9.0247 -0.4170 1.0485 H 1 UNK 0.0812 26 H15 8.0098 1.9557 -0.5265 H 1 UNK 0.0281 27 H16 9.5258 1.8919 0.3399 H 1 UNK 0.0281 28 H17 8.0154 1.8275 1.2161 H 1 UNK 0.0281 @BOND 1 5 6 1 2 5 4 1 3 6 7 1 4 6 1 1 5 7 8 1 6 4 3 1 7 1 9 1 8 1 2 1 9 9 10 1 10 8 2 1 11 2 3 1 12 1 11 1 13 2 12 1 14 3 13 1 15 3 14 1 16 4 15 1 17 4 16 1 18 5 17 1 19 5 18 1 20 6 19 1 21 7 20 1 22 7 21 1 23 8 22 1 24 8 23 1 25 9 24 1 26 9 25 1 27 10 26 1 28 10 27 1 29 10 28 1 @MOLECULE FDBF03164 25 25 0 0 0 SMALL GASTEIGER @ATOM 1 F 1.3010 3.3530 1.0470 F 1 UNK -0.2057 2 C 1.2450 2.0990 0.5220 C.3 1 UNK 0.2490 3 F1 -0.0550 1.7230 0.3930 F 1 UNK -0.2057 4 C1 1.9180 2.0840 -0.8650 C.3 1 UNK 0.0114 5 C2 3.4040 2.4740 -0.7360 C.3 1 UNK -0.0365 6 C3 4.1280 1.4990 0.2150 C.3 1 UNK 0.0359 7 C4 3.4470 1.4930 1.6000 C.3 1 UNK -0.0365 8 C5 1.9620 1.1070 1.4590 C.3 1 UNK 0.0114 9 O 6.0370 2.2580 1.3910 O.2 1 UNK -0.2755 10 C6 5.5750 1.8940 0.3210 C.2 1 UNK 0.2159 11 N 6.2900 1.8070 -0.8200 N.am 1 UNK -0.3181 12 C7 7.7010 2.1630 -0.8340 C.3 1 UNK 0.0001 13 H 1.8447 1.1020 -1.2835 H 1 UNK 0.0323 14 H1 1.4247 2.7884 -1.5017 H 1 UNK 0.0323 15 H2 3.4764 3.4678 -0.3460 H 1 UNK 0.0274 16 H3 3.8632 2.4270 -1.7013 H 1 UNK 0.0274 17 H4 4.0703 0.5050 -0.1770 H 1 UNK 0.0394 18 H5 3.5193 2.4683 2.0340 H 1 UNK 0.0274 19 H6 3.9364 0.7777 2.2275 H 1 UNK 0.0274 20 H7 1.8897 0.1201 1.0521 H 1 UNK 0.0323 21 H8 1.4986 1.1374 2.4230 H 1 UNK 0.0323 22 H9 5.8545 1.5008 -1.6481 H 1 UNK 0.1484 23 H10 8.0010 2.4705 0.1460 H 1 UNK 0.0426 24 H11 7.8595 2.9655 -1.5238 H 1 UNK 0.0426 25 H12 8.2799 1.3148 -1.1345 H 1 UNK 0.0426 @BOND 1 4 5 1 2 4 2 1 3 12 11 1 4 11 10 am 5 5 6 1 6 6 10 1 7 6 7 1 8 10 9 2 9 3 2 1 10 2 1 1 11 2 8 1 12 8 7 1 13 4 13 1 14 4 14 1 15 5 15 1 16 5 16 1 17 6 17 1 18 7 18 1 19 7 19 1 20 8 20 1 21 8 21 1 22 11 22 1 23 12 23 1 24 12 24 1 25 12 25 1 @MOLECULE FDBF03168 22 22 0 0 0 SMALL GASTEIGER @ATOM 1 C 7.8750 3.6780 -0.8670 C.ar 1 UNK -0.0275 2 C1 8.4060 4.2840 -2.0090 C.ar 1 UNK -0.0568 3 C2 8.5610 5.6710 -2.0580 C.ar 1 UNK -0.0614 4 C3 8.1820 6.4560 -0.9660 C.ar 1 UNK -0.0617 5 C4 7.6550 5.8520 0.1790 C.ar 1 UNK -0.0614 6 C5 7.5080 4.4630 0.2300 C.ar 1 UNK -0.0568 7 O 6.0370 2.2580 1.3910 O.2 1 UNK -0.2795 8 C6 5.5750 1.8940 0.3210 C.2 1 UNK 0.2004 9 N 6.2900 1.8070 -0.8200 N.am 1 UNK -0.3113 10 C7 7.7010 2.1630 -0.8340 C.3 1 UNK 0.0453 11 C8 8.5170 1.5360 0.3170 C.3 1 UNK -0.0425 12 H 8.6840 3.7056 -2.8172 H 1 UNK 0.0621 13 H1 8.9557 6.1164 -2.9011 H 1 UNK 0.0618 14 H2 8.2912 7.4815 -1.0049 H 1 UNK 0.0618 15 H3 7.3747 6.4310 0.9860 H 1 UNK 0.0618 16 H4 7.1279 4.0161 1.0790 H 1 UNK 0.0621 17 H5 4.5761 1.6370 0.2872 H 1 UNK 0.1251 18 H6 5.8545 1.5008 -1.6481 H 1 UNK 0.1490 19 H7 8.1017 1.7432 -1.7329 H 1 UNK 0.0545 20 H8 8.1643 1.9165 1.2528 H 1 UNK 0.0251 21 H9 9.5509 1.7845 0.1978 H 1 UNK 0.0251 22 H10 8.4013 0.4724 0.2981 H 1 UNK 0.0251 @BOND 1 3 2 ar 2 3 4 ar 3 2 1 ar 4 4 5 ar 5 1 10 1 6 1 6 ar 7 10 9 1 8 10 11 1 9 9 8 am 10 5 6 ar 11 8 7 2 12 2 12 1 13 3 13 1 14 4 14 1 15 5 15 1 16 6 16 1 17 8 17 1 18 9 18 1 19 10 19 1 20 11 20 1 21 11 21 1 22 11 22 1 @MOLECULE FDBF03169 28 28 0 0 0 SMALL GASTEIGER @ATOM 1 F 1.3010 3.3530 1.0470 F 1 UNK -0.2057 2 C 1.2450 2.0990 0.5220 C.3 1 UNK 0.2490 3 F1 -0.0550 1.7230 0.3930 F 1 UNK -0.2057 4 C1 1.9180 2.0840 -0.8650 C.3 1 UNK 0.0114 5 C2 3.4040 2.4740 -0.7360 C.3 1 UNK -0.0365 6 C3 4.1280 1.4990 0.2150 C.3 1 UNK 0.0359 7 C4 3.4470 1.4930 1.6000 C.3 1 UNK -0.0365 8 C5 1.9620 1.1070 1.4590 C.3 1 UNK 0.0114 9 O 6.0370 2.2580 1.3910 O.2 1 UNK -0.2755 10 C6 5.5750 1.8940 0.3210 C.2 1 UNK 0.2161 11 N 6.2900 1.8070 -0.8200 N.am 1 UNK -0.3153 12 C7 7.7010 2.1630 -0.8340 C.3 1 UNK 0.0088 13 C8 8.5170 1.5360 0.3170 C.3 1 UNK -0.0495 14 H 1.8447 1.1020 -1.2835 H 1 UNK 0.0323 15 H1 1.4247 2.7884 -1.5017 H 1 UNK 0.0323 16 H2 3.4764 3.4678 -0.3460 H 1 UNK 0.0274 17 H3 3.8632 2.4270 -1.7013 H 1 UNK 0.0274 18 H4 4.0703 0.5050 -0.1770 H 1 UNK 0.0394 19 H5 3.5193 2.4683 2.0340 H 1 UNK 0.0274 20 H6 3.9364 0.7777 2.2275 H 1 UNK 0.0274 21 H7 1.8897 0.1201 1.0521 H 1 UNK 0.0323 22 H8 1.4986 1.1374 2.4230 H 1 UNK 0.0323 23 H9 5.8545 1.5008 -1.6481 H 1 UNK 0.1487 24 H10 7.7804 3.2276 -0.7620 H 1 UNK 0.0459 25 H11 8.1082 1.7809 -1.7468 H 1 UNK 0.0459 26 H12 8.1429 1.8916 1.2543 H 1 UNK 0.0245 27 H13 9.5460 1.8115 0.2160 H 1 UNK 0.0245 28 H14 8.4276 0.4704 0.2784 H 1 UNK 0.0245 @BOND 1 4 5 1 2 4 2 1 3 12 11 1 4 12 13 1 5 11 10 am 6 5 6 1 7 6 10 1 8 6 7 1 9 10 9 2 10 3 2 1 11 2 1 1 12 2 8 1 13 8 7 1 14 4 14 1 15 4 15 1 16 5 16 1 17 5 17 1 18 6 18 1 19 7 19 1 20 7 20 1 21 8 21 1 22 8 22 1 23 11 23 1 24 12 24 1 25 12 25 1 26 13 26 1 27 13 27 1 28 13 28 1 @MOLECULE FDBF03170 31 32 0 0 0 SMALL GASTEIGER @ATOM 1 N 7.1300 -0.4970 0.1750 N.4 1 UNK 0.2395 2 C 6.7970 -1.2880 1.3720 C.3 1 UNK -0.0204 3 C1 5.2650 -1.4430 1.4650 C.3 1 UNK -0.0094 4 C2 4.5440 -1.5560 0.0980 C.3 1 UNK -0.0429 5 C3 5.4170 -1.5930 -1.1790 C.3 1 UNK -0.0094 6 C4 6.9300 -1.4680 -0.9120 C.3 1 UNK -0.0204 7 C5 7.4680 -2.8150 -0.3920 C.3 1 UNK -0.0046 8 C6 7.4270 -2.6730 1.1390 C.3 1 UNK -0.0046 9 C7 7.7010 2.1630 -0.8340 C.3 1 UNK -0.0605 10 C8 8.5170 -0.0000 0.2040 C.3 1 UNK -0.0316 11 C9 8.5170 1.5360 0.3170 C.3 1 UNK -0.0153 12 H 6.5624 0.3455 0.0834 H 1 UNK 0.2039 13 H1 7.1525 -0.8277 2.2701 H 1 UNK 0.0851 14 H2 5.0526 -2.3275 2.0285 H 1 UNK 0.0320 15 H3 4.8976 -0.5516 1.9289 H 1 UNK 0.0320 16 H4 3.9665 -2.4566 0.1156 H 1 UNK 0.0269 17 H5 3.9833 -0.6485 0.0141 H 1 UNK 0.0269 18 H6 5.2400 -2.5217 -1.6800 H 1 UNK 0.0320 19 H7 5.1370 -0.7450 -1.7684 H 1 UNK 0.0320 20 H8 7.4255 -1.1733 -1.8134 H 1 UNK 0.0851 21 H9 8.4694 -2.9798 -0.7310 H 1 UNK 0.0322 22 H10 6.8940 -3.6476 -0.7415 H 1 UNK 0.0322 23 H11 8.4137 -2.7154 1.5508 H 1 UNK 0.0322 24 H12 6.8744 -3.4594 1.6093 H 1 UNK 0.0322 25 H13 7.7119 3.2288 -0.7396 H 1 UNK 0.0232 26 H14 6.6915 1.8112 -0.7884 H 1 UNK 0.0232 27 H15 8.1341 1.8835 -1.7717 H 1 UNK 0.0232 28 H16 9.0175 -0.2902 -0.6961 H 1 UNK 0.0814 29 H17 9.0247 -0.4170 1.0485 H 1 UNK 0.0814 30 H18 8.0821 1.8202 1.2524 H 1 UNK 0.0314 31 H19 9.5259 1.8873 0.2573 H 1 UNK 0.0314 @BOND 1 5 6 1 2 5 4 1 3 6 7 1 4 6 1 1 5 9 11 1 6 7 8 1 7 4 3 1 8 1 10 1 9 1 2 1 10 10 11 1 11 8 2 1 12 2 3 1 13 1 12 1 14 2 13 1 15 3 14 1 16 3 15 1 17 4 16 1 18 4 17 1 19 5 18 1 20 5 19 1 21 6 20 1 22 7 21 1 23 7 22 1 24 8 23 1 25 8 24 1 26 9 25 1 27 9 26 1 28 9 27 1 29 10 28 1 30 10 29 1 31 11 30 1 32 11 31 1 @MOLECULE FDBF03173 25 25 0 0 0 SMALL GASTEIGER @ATOM 1 C 7.8750 3.6780 -0.8670 C.ar 1 UNK -0.0272 2 C1 8.4060 4.2840 -2.0090 C.ar 1 UNK -0.0568 3 C2 8.5610 5.6710 -2.0580 C.ar 1 UNK -0.0614 4 C3 8.1820 6.4560 -0.9660 C.ar 1 UNK -0.0617 5 C4 7.6550 5.8520 0.1790 C.ar 1 UNK -0.0614 6 C5 7.5080 4.4630 0.2300 C.ar 1 UNK -0.0568 7 O 6.0370 2.2580 1.3910 O.2 1 UNK -0.2795 8 C6 5.5750 1.8940 0.3210 C.2 1 UNK 0.2004 9 N 6.2900 1.8070 -0.8200 N.am 1 UNK -0.3111 10 C7 7.7010 2.1630 -0.8340 C.3 1 UNK 0.0478 11 C8 8.5170 -0.0000 0.2040 C.3 1 UNK -0.0633 12 C9 8.5170 1.5360 0.3170 C.3 1 UNK -0.0332 13 H 8.6840 3.7056 -2.8172 H 1 UNK 0.0621 14 H1 8.9557 6.1164 -2.9011 H 1 UNK 0.0618 15 H2 8.2912 7.4815 -1.0049 H 1 UNK 0.0618 16 H3 7.3747 6.4310 0.9860 H 1 UNK 0.0618 17 H4 7.1279 4.0161 1.0790 H 1 UNK 0.0621 18 H5 4.5761 1.6370 0.2872 H 1 UNK 0.1251 19 H6 5.8545 1.5008 -1.6481 H 1 UNK 0.1490 20 H7 8.1017 1.7432 -1.7329 H 1 UNK 0.0548 21 H8 9.0862 -0.4168 1.0084 H 1 UNK 0.0230 22 H9 8.9537 -0.2890 -0.7291 H 1 UNK 0.0230 23 H10 7.5111 -0.3613 0.2542 H 1 UNK 0.0230 24 H11 8.0821 1.8202 1.2524 H 1 UNK 0.0284 25 H12 9.5259 1.8873 0.2573 H 1 UNK 0.0284 @BOND 1 3 2 ar 2 3 4 ar 3 2 1 ar 4 4 5 ar 5 1 10 1 6 1 6 ar 7 10 9 1 8 10 12 1 9 9 8 am 10 5 6 ar 11 11 12 1 12 8 7 2 13 2 13 1 14 3 14 1 15 4 15 1 16 5 16 1 17 6 17 1 18 8 18 1 19 9 19 1 20 10 20 1 21 11 21 1 22 11 22 1 23 11 23 1 24 12 24 1 25 12 25 1 @MOLECULE FDBF03174 31 31 0 0 0 SMALL GASTEIGER @ATOM 1 F 1.3010 3.3530 1.0470 F 1 UNK -0.2057 2 C 1.2450 2.0990 0.5220 C.3 1 UNK 0.2490 3 F1 -0.0550 1.7230 0.3930 F 1 UNK -0.2057 4 C1 1.9180 2.0840 -0.8650 C.3 1 UNK 0.0114 5 C2 3.4040 2.4740 -0.7360 C.3 1 UNK -0.0365 6 C3 4.1280 1.4990 0.2150 C.3 1 UNK 0.0359 7 C4 3.4470 1.4930 1.6000 C.3 1 UNK -0.0365 8 C5 1.9620 1.1070 1.4590 C.3 1 UNK 0.0114 9 O 6.0370 2.2580 1.3910 O.2 1 UNK -0.2755 10 C6 5.5750 1.8940 0.3210 C.2 1 UNK 0.2161 11 N 6.2900 1.8070 -0.8200 N.am 1 UNK -0.3151 12 C7 7.7010 2.1630 -0.8340 C.3 1 UNK 0.0113 13 C8 8.5170 -0.0000 0.2040 C.3 1 UNK -0.0639 14 C9 8.5170 1.5360 0.3170 C.3 1 UNK -0.0402 15 H 1.8447 1.1020 -1.2835 H 1 UNK 0.0323 16 H1 1.4247 2.7884 -1.5017 H 1 UNK 0.0323 17 H2 3.4764 3.4678 -0.3460 H 1 UNK 0.0274 18 H3 3.8632 2.4270 -1.7013 H 1 UNK 0.0274 19 H4 4.0703 0.5050 -0.1770 H 1 UNK 0.0394 20 H5 3.5193 2.4683 2.0340 H 1 UNK 0.0274 21 H6 3.9364 0.7777 2.2275 H 1 UNK 0.0274 22 H7 1.8897 0.1201 1.0521 H 1 UNK 0.0323 23 H8 1.4986 1.1374 2.4230 H 1 UNK 0.0323 24 H9 5.8545 1.5008 -1.6481 H 1 UNK 0.1487 25 H10 7.7804 3.2276 -0.7620 H 1 UNK 0.0462 26 H11 8.1082 1.7809 -1.7468 H 1 UNK 0.0462 27 H12 9.0862 -0.4168 1.0084 H 1 UNK 0.0230 28 H13 8.9537 -0.2890 -0.7291 H 1 UNK 0.0230 29 H14 7.5111 -0.3613 0.2542 H 1 UNK 0.0230 30 H15 8.0821 1.8202 1.2524 H 1 UNK 0.0278 31 H16 9.5259 1.8873 0.2573 H 1 UNK 0.0278 @BOND 1 4 5 1 2 4 2 1 3 12 11 1 4 12 14 1 5 11 10 am 6 5 6 1 7 13 14 1 8 6 10 1 9 6 7 1 10 10 9 2 11 3 2 1 12 2 1 1 13 2 8 1 14 8 7 1 15 4 15 1 16 4 16 1 17 5 17 1 18 5 18 1 19 6 19 1 20 7 20 1 21 7 21 1 22 8 22 1 23 8 23 1 24 11 24 1 25 12 25 1 26 12 26 1 27 13 27 1 28 13 28 1 29 13 29 1 30 14 30 1 31 14 31 1 @MOLECULE FDBF03175 18 18 0 0 0 SMALL GASTEIGER @ATOM 1 F 1.3010 3.3530 1.0470 F 1 UNK -0.2057 2 C 1.2450 2.0990 0.5220 C.3 1 UNK 0.2490 3 F1 -0.0550 1.7230 0.3930 F 1 UNK -0.2057 4 C1 1.9180 2.0840 -0.8650 C.3 1 UNK 0.0107 5 C2 3.4040 2.4740 -0.7360 C.3 1 UNK -0.0476 6 C3 4.1280 1.4990 0.2150 C.3 1 UNK -0.0527 7 C4 3.4470 1.4930 1.6000 C.3 1 UNK -0.0476 8 C5 1.9620 1.1070 1.4590 C.3 1 UNK 0.0107 9 H 1.4229 2.7829 -1.5064 H 1 UNK 0.0322 10 H1 1.8485 1.0993 -1.2778 H 1 UNK 0.0322 11 H2 3.4764 3.4678 -0.3460 H 1 UNK 0.0267 12 H3 3.8632 2.4270 -1.7013 H 1 UNK 0.0267 13 H4 5.1474 1.8052 0.3247 H 1 UNK 0.0265 14 H5 4.0826 0.5131 -0.1983 H 1 UNK 0.0265 15 H6 3.5193 2.4683 2.0340 H 1 UNK 0.0267 16 H7 3.9364 0.7777 2.2275 H 1 UNK 0.0267 17 H8 1.8897 0.1201 1.0521 H 1 UNK 0.0322 18 H9 1.4986 1.1374 2.4230 H 1 UNK 0.0322 @BOND 1 1 2 1 2 2 3 1 3 2 4 1 4 2 8 1 5 4 5 1 6 5 6 1 7 6 7 1 8 7 8 1 9 4 9 1 10 4 10 1 11 5 11 1 12 5 12 1 13 6 13 1 14 6 14 1 15 7 15 1 16 7 16 1 17 8 17 1 18 8 18 1 @MOLECULE FDBF03176 22 23 0 0 0 SMALL GASTEIGER @ATOM 1 N 7.1300 -0.4970 0.1750 N.4 1 UNK 0.2313 2 C 6.7970 -1.2880 1.3720 C.3 1 UNK -0.0222 3 C1 5.2650 -1.4430 1.4650 C.3 1 UNK -0.0095 4 C2 4.5440 -1.5560 0.0980 C.3 1 UNK -0.0429 5 C3 5.4170 -1.5930 -1.1790 C.3 1 UNK -0.0095 6 C4 6.9300 -1.4680 -0.9120 C.3 1 UNK -0.0222 7 C5 7.4680 -2.8150 -0.3920 C.3 1 UNK -0.0046 8 C6 7.4270 -2.6730 1.1390 C.3 1 UNK -0.0046 9 H 8.0960 -0.1710 0.2053 H 1 UNK 0.2019 10 H1 6.5668 0.3476 0.0753 H 1 UNK 0.2019 11 H2 7.1525 -0.8277 2.2701 H 1 UNK 0.0850 12 H3 4.8738 -0.5900 1.9791 H 1 UNK 0.0320 13 H4 5.0840 -2.3631 1.9803 H 1 UNK 0.0320 14 H5 3.8892 -0.7141 0.0123 H 1 UNK 0.0269 15 H6 4.0660 -2.5129 0.1246 H 1 UNK 0.0269 16 H7 5.1198 -0.7836 -1.8126 H 1 UNK 0.0320 17 H8 5.2619 -2.5505 -1.6307 H 1 UNK 0.0320 18 H9 7.4255 -1.1733 -1.8134 H 1 UNK 0.0850 19 H10 8.4694 -2.9798 -0.7310 H 1 UNK 0.0322 20 H11 6.8940 -3.6476 -0.7415 H 1 UNK 0.0322 21 H12 6.8249 -3.4423 1.5756 H 1 UNK 0.0322 22 H13 8.3952 -2.7636 1.5855 H 1 UNK 0.0322 @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 5 6 1 8 6 7 1 9 7 8 1 10 1 9 1 11 1 10 1 12 2 11 1 13 3 12 1 14 3 13 1 15 4 14 1 16 4 15 1 17 5 16 1 18 5 17 1 19 6 18 1 20 7 19 1 21 7 20 1 22 8 21 1 23 8 22 1 @MOLECULE FDBF03177 19 19 0 0 0 SMALL GASTEIGER @ATOM 1 Cl -0.3330 0.3070 -2.2880 Cl 1 UNK -0.0832 2 C 0.1480 1.4390 -1.0780 C.ar 1 UNK 0.0466 3 C1 0.2270 1.1140 0.2540 C.ar 1 UNK -0.0011 4 C2 0.6110 2.0120 1.2230 C.ar 1 UNK -0.0547 5 C3 0.9350 3.3120 0.8340 C.ar 1 UNK -0.0613 6 C4 0.8650 3.6750 -0.5110 C.ar 1 UNK -0.0604 7 C5 0.4720 2.7380 -1.4670 C.ar 1 UNK -0.0430 8 C6 -0.1200 -0.3060 0.7250 C.3 1 UNK 0.0787 9 O -0.0280 -0.3900 2.1600 O.3 1 UNK -0.3874 10 C7 0.9270 -1.3320 0.1890 C.3 1 UNK -0.0347 11 H 0.6583 1.7304 2.2147 H 1 UNK 0.0622 12 H1 1.2264 4.0049 1.5411 H 1 UNK 0.0618 13 H2 1.1039 4.6368 -0.7989 H 1 UNK 0.0618 14 H3 0.4211 3.0064 -2.4622 H 1 UNK 0.0632 15 H4 -1.1062 -0.5205 0.3696 H 1 UNK 0.0641 16 H5 0.8793 -0.1890 2.4381 H 1 UNK 0.2102 17 H6 1.8966 -1.0824 0.5666 H 1 UNK 0.0258 18 H7 0.9418 -1.3008 -0.8804 H 1 UNK 0.0258 19 H8 0.6604 -2.3162 0.5134 H 1 UNK 0.0258 @BOND 1 1 2 1 2 7 2 ar 3 7 6 ar 4 2 3 ar 5 6 5 ar 6 10 8 1 7 3 8 1 8 3 4 ar 9 8 9 1 10 5 4 ar 11 4 11 1 12 5 12 1 13 6 13 1 14 7 14 1 15 8 15 1 16 9 16 1 17 10 17 1 18 10 18 1 19 10 19 1 @MOLECULE FDBF03178 22 22 0 0 0 SMALL GASTEIGER @ATOM 1 Cl -0.3330 0.3070 -2.2880 Cl 1 UNK -0.0832 2 C 0.1480 1.4390 -1.0780 C.ar 1 UNK 0.0466 3 C1 0.2270 1.1140 0.2540 C.ar 1 UNK -0.0008 4 C2 0.6110 2.0120 1.2230 C.ar 1 UNK -0.0547 5 C3 0.9350 3.3120 0.8340 C.ar 1 UNK -0.0613 6 C4 0.8650 3.6750 -0.5110 C.ar 1 UNK -0.0604 7 C5 0.4720 2.7380 -1.4670 C.ar 1 UNK -0.0430 8 C6 -0.1200 -0.3060 0.7250 C.3 1 UNK 0.0813 9 O -0.0280 -0.3900 2.1600 O.3 1 UNK -0.3871 10 C7 0.9270 -1.3320 0.1890 C.3 1 UNK -0.0255 11 C8 2.3730 -1.0370 0.6200 C.3 1 UNK -0.0626 12 H 0.6583 1.7304 2.2147 H 1 UNK 0.0622 13 H1 1.2264 4.0049 1.5411 H 1 UNK 0.0618 14 H2 1.1039 4.6368 -0.7989 H 1 UNK 0.0618 15 H3 0.4211 3.0064 -2.4622 H 1 UNK 0.0632 16 H4 -1.1062 -0.5205 0.3696 H 1 UNK 0.0644 17 H5 0.8793 -0.1890 2.4381 H 1 UNK 0.2102 18 H6 0.6605 -2.3035 0.5497 H 1 UNK 0.0291 19 H7 0.9041 -1.2668 -0.8788 H 1 UNK 0.0291 20 H8 2.4455 -1.0911 1.6862 H 1 UNK 0.0231 21 H9 2.6497 -0.0565 0.2930 H 1 UNK 0.0231 22 H10 3.0302 -1.7581 0.1808 H 1 UNK 0.0231 @BOND 1 1 2 1 2 7 2 ar 3 7 6 ar 4 2 3 ar 5 6 5 ar 6 10 11 1 7 10 8 1 8 3 8 1 9 3 4 ar 10 8 9 1 11 5 4 ar 12 4 12 1 13 5 13 1 14 6 14 1 15 7 15 1 16 8 16 1 17 9 17 1 18 10 18 1 19 10 19 1 20 11 20 1 21 11 21 1 22 11 22 1 @MOLECULE FDBF03179 34 34 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.2770 1.5520 0.4780 C.3 1 UNK 0.1410 2 O 3.1520 2.2750 -0.3760 O.3 1 UNK -0.3838 3 O1 -0.0130 1.2950 1.0100 O.3 1 UNK -0.4597 4 C1 0.8450 1.9350 0.1590 C.2 1 UNK 0.3331 5 O2 0.5170 2.6890 -0.7490 O.2 1 UNK -0.2482 6 C2 -2.4630 -0.4530 -1.3110 C.3 1 UNK -0.0313 7 C3 -3.3050 -1.0880 -0.1790 C.3 1 UNK -0.0450 8 C4 -3.4790 -0.1750 1.0460 C.3 1 UNK -0.0401 9 C5 -2.1190 0.3010 1.5670 C.3 1 UNK -0.0130 10 C6 -1.2950 0.9770 0.4740 C.3 1 UNK 0.1039 11 C7 -1.1250 0.0650 -0.7420 C.3 1 UNK -0.0105 12 C8 -2.1710 -1.5250 -2.3780 C.3 1 UNK -0.0597 13 C9 -3.2410 0.6900 -1.9910 C.3 1 UNK -0.0597 14 C10 -4.2500 -0.9010 2.1490 C.3 1 UNK -0.0623 15 H 2.4932 1.7912 1.4983 H 1 UNK 0.0674 16 H1 2.4117 0.5014 0.3267 H 1 UNK 0.0674 17 H2 3.0271 3.2267 -0.2361 H 1 UNK 0.2101 18 H3 -2.8222 -1.9892 0.1368 H 1 UNK 0.0273 19 H4 -4.2817 -1.2673 -0.5776 H 1 UNK 0.0273 20 H5 -4.0419 0.6841 0.7459 H 1 UNK 0.0299 21 H6 -2.2783 0.9994 2.3619 H 1 UNK 0.0303 22 H7 -1.5767 -0.5557 1.9088 H 1 UNK 0.0303 23 H8 -1.8050 1.8610 0.1523 H 1 UNK 0.0734 24 H9 -0.6196 0.6134 -1.5093 H 1 UNK 0.0306 25 H10 -0.5663 -0.7892 -0.4208 H 1 UNK 0.0306 26 H11 -1.5886 -1.0948 -3.1658 H 1 UNK 0.0235 27 H12 -3.0936 -1.8924 -2.7763 H 1 UNK 0.0235 28 H13 -1.6280 -2.3325 -1.9330 H 1 UNK 0.0235 29 H14 -2.6425 1.1151 -2.7694 H 1 UNK 0.0235 30 H15 -3.4728 1.4435 -1.2675 H 1 UNK 0.0235 31 H16 -4.1480 0.3052 -2.4083 H 1 UNK 0.0235 32 H17 -3.6993 -1.7639 2.4604 H 1 UNK 0.0232 33 H18 -5.2061 -1.2036 1.7760 H 1 UNK 0.0232 34 H19 -4.3841 -0.2435 2.9825 H 1 UNK 0.0232 @BOND 1 12 6 1 2 13 6 1 3 6 11 1 4 6 7 1 5 5 4 2 6 11 10 1 7 2 1 1 8 7 8 1 9 4 1 1 10 4 3 1 11 10 3 1 12 10 9 1 13 8 9 1 14 8 14 1 15 1 15 1 16 1 16 1 17 2 17 1 18 7 18 1 19 7 19 1 20 8 20 1 21 9 21 1 22 9 22 1 23 10 23 1 24 11 24 1 25 11 25 1 26 12 26 1 27 12 27 1 28 12 28 1 29 13 29 1 30 13 30 1 31 13 31 1 32 14 32 1 33 14 33 1 34 14 34 1 @MOLECULE FDBF03180 30 30 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.0130 1.2950 1.0100 O.3 1 UNK -0.4635 2 C 0.8450 1.9350 0.1590 C.2 1 UNK 0.2945 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 -0.0313 5 C2 -3.3050 -1.0880 -0.1790 C.3 1 UNK -0.0450 6 C3 -3.4790 -0.1750 1.0460 C.3 1 UNK -0.0401 7 C4 -2.1190 0.3010 1.5670 C.3 1 UNK -0.0131 8 C5 -1.2950 0.9770 0.4740 C.3 1 UNK 0.1035 9 C6 -1.1250 0.0650 -0.7420 C.3 1 UNK -0.0105 10 C7 -2.1710 -1.5250 -2.3780 C.3 1 UNK -0.0597 11 C8 -3.2410 0.6900 -1.9910 C.3 1 UNK -0.0597 12 C9 -4.2500 -0.9010 2.1490 C.3 1 UNK -0.0623 13 H 1.8546 1.7686 0.2931 H 1 UNK 0.1512 14 H1 -2.8222 -1.9892 0.1368 H 1 UNK 0.0273 15 H2 -4.2817 -1.2673 -0.5776 H 1 UNK 0.0273 16 H3 -4.0419 0.6841 0.7459 H 1 UNK 0.0299 17 H4 -1.5758 -0.5432 1.9374 H 1 UNK 0.0303 18 H5 -2.2934 1.0180 2.3418 H 1 UNK 0.0303 19 H6 -1.8050 1.8610 0.1523 H 1 UNK 0.0734 20 H7 -0.6196 0.6134 -1.5093 H 1 UNK 0.0306 21 H8 -0.5663 -0.7892 -0.4208 H 1 UNK 0.0306 22 H9 -1.6298 -2.3335 -1.9326 H 1 UNK 0.0235 23 H10 -1.5867 -1.0953 -3.1647 H 1 UNK 0.0235 24 H11 -3.0936 -1.8908 -2.7779 H 1 UNK 0.0235 25 H12 -3.4581 1.4513 -1.2711 H 1 UNK 0.0235 26 H13 -4.1560 0.3085 -2.3936 H 1 UNK 0.0235 27 H14 -2.6492 1.1040 -2.7805 H 1 UNK 0.0235 28 H15 -3.6993 -1.7639 2.4604 H 1 UNK 0.0232 29 H16 -5.2061 -1.2036 1.7760 H 1 UNK 0.0232 30 H17 -4.3841 -0.2435 2.9825 H 1 UNK 0.0232 @BOND 1 1 8 1 2 1 2 1 3 2 3 2 4 4 5 1 5 4 9 1 6 4 10 1 7 4 11 1 8 5 6 1 9 6 7 1 10 6 12 1 11 7 8 1 12 8 9 1 13 2 13 1 14 5 14 1 15 5 15 1 16 6 16 1 17 7 17 1 18 7 18 1 19 8 19 1 20 9 20 1 21 9 21 1 22 10 22 1 23 10 23 1 24 10 24 1 25 11 25 1 26 11 26 1 27 11 27 1 28 12 28 1 29 12 29 1 30 12 30 1 @MOLECULE FDBF03181 22 23 0 0 0 SMALL GASTEIGER @ATOM 1 N -1.5760 -0.0110 0.2300 N.4 1 UNK 0.2305 2 C -1.1810 -1.2940 0.8020 C.3 1 UNK -0.0293 3 C1 0.0450 -1.8170 0.0620 C.3 1 UNK 0.0131 4 C2 1.1400 -0.7840 0.0090 C.ar 1 UNK -0.0342 5 C3 0.8320 0.5850 0.1030 C.ar 1 UNK 0.0004 6 C4 -0.5870 1.0670 0.3060 C.3 1 UNK -0.0074 7 C5 1.8670 1.5280 0.0290 C.ar 1 UNK -0.0533 8 C6 3.1880 1.1190 -0.1530 C.ar 1 UNK -0.0613 9 C7 3.4880 -0.2360 -0.2640 C.ar 1 UNK -0.0615 10 C8 2.4690 -1.1850 -0.1880 C.ar 1 UNK -0.0579 11 H -2.4147 0.3020 0.7190 H 1 UNK 0.2017 12 H1 -1.7093 -0.1873 -0.7658 H 1 UNK 0.2017 13 H2 -1.9848 -1.9931 0.7017 H 1 UNK 0.0817 14 H3 -0.9486 -1.1688 1.8389 H 1 UNK 0.0817 15 H4 -0.2365 -2.0769 -0.9371 H 1 UNK 0.0365 16 H5 0.4152 -2.6721 0.5880 H 1 UNK 0.0365 17 H6 -0.6563 1.5255 1.2703 H 1 UNK 0.0867 18 H7 -0.8056 1.7570 -0.4821 H 1 UNK 0.0867 19 H8 1.6495 2.5336 0.1099 H 1 UNK 0.0622 20 H9 3.9429 1.8207 -0.2054 H 1 UNK 0.0618 21 H10 4.4650 -0.5383 -0.4026 H 1 UNK 0.0618 22 H11 2.6944 -2.1881 -0.2773 H 1 UNK 0.0620 @BOND 1 1 2 1 2 1 6 1 3 2 3 1 4 3 4 1 5 4 5 ar 6 4 10 ar 7 5 6 1 8 5 7 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar 12 1 11 1 13 1 12 1 14 2 13 1 15 2 14 1 16 3 15 1 17 3 16 1 18 6 17 1 19 6 18 1 20 7 19 1 21 8 20 1 22 9 21 1 23 10 22 1 @MOLECULE FDBF03183 33 35 0 0 0 SMALL GASTEIGER @ATOM 1 O 4.4210 2.9170 1.0650 O.2 1 UNK -0.2713 2 C 4.5900 1.8510 0.4920 C.2 1 UNK 0.2616 3 N 5.7110 1.4930 -0.2310 N.am 1 UNK -0.1713 4 C1 5.6350 0.1840 -0.7920 C.2 1 UNK 0.0814 5 N1 4.3320 -0.3230 -0.3770 N.pl3 1 UNK -0.2776 6 C2 3.6000 0.6740 0.4480 C.3 1 UNK 0.1276 7 C3 3.3920 0.1830 1.8920 C.3 1 UNK 0.0180 8 C4 2.3840 1.0260 2.6790 C.3 1 UNK -0.0312 9 N2 1.1350 1.2040 1.9290 N.4 1 UNK 0.2271 10 C5 1.3830 1.9420 0.6850 C.3 1 UNK -0.0312 11 C6 2.3180 1.1670 -0.2480 C.3 1 UNK 0.0180 12 C7 3.9270 -1.5950 -0.7570 C.ar 1 UNK 0.0355 13 C8 2.6660 -2.1280 -0.3730 C.ar 1 UNK -0.0403 14 C9 2.2590 -3.4060 -0.7560 C.ar 1 UNK -0.0600 15 C10 3.0990 -4.2010 -1.5370 C.ar 1 UNK -0.0616 16 C11 4.3450 -3.7170 -1.9350 C.ar 1 UNK -0.0600 17 C12 4.7510 -2.4380 -1.5530 C.ar 1 UNK -0.0403 18 H 6.3452 -0.2980 -1.3650 H 1 UNK 0.0975 19 H1 4.3327 0.2158 2.4007 H 1 UNK 0.0343 20 H2 2.9987 -0.8105 1.8355 H 1 UNK 0.0343 21 H3 2.8120 1.9867 2.8759 H 1 UNK 0.0814 22 H4 2.1590 0.5166 3.5927 H 1 UNK 0.0814 23 H5 0.7451 0.2886 1.7042 H 1 UNK 0.2013 24 H6 0.4789 1.7346 2.5021 H 1 UNK 0.2013 25 H7 0.4509 2.1061 0.1859 H 1 UNK 0.0814 26 H8 1.8501 2.8722 0.9329 H 1 UNK 0.0814 27 H9 1.7903 0.3178 -0.6292 H 1 UNK 0.0343 28 H10 2.6173 1.8378 -1.0261 H 1 UNK 0.0343 29 H11 2.0339 -1.5529 0.2056 H 1 UNK 0.0636 30 H12 1.3367 -3.7636 -0.4618 H 1 UNK 0.0618 31 H13 2.7983 -5.1468 -1.8200 H 1 UNK 0.0618 32 H14 4.9666 -4.3049 -2.5120 H 1 UNK 0.0618 33 H15 5.6753 -2.0938 -1.8566 H 1 UNK 0.0636 @BOND 1 16 17 ar 2 16 15 ar 3 17 12 ar 4 15 14 ar 5 4 5 1 6 4 3 2 7 12 5 1 8 12 13 ar 9 14 13 ar 10 5 6 1 11 11 6 1 12 11 10 1 13 3 2 1 14 6 2 1 15 6 7 1 16 2 1 2 17 10 9 1 18 7 8 1 19 9 8 1 20 4 18 1 21 7 19 1 22 7 20 1 23 8 21 1 24 8 22 1 25 9 23 1 26 9 24 1 27 10 25 1 28 10 26 1 29 11 27 1 30 11 28 1 31 13 29 1 32 14 30 1 33 15 31 1 34 16 32 1 35 17 33 1 @MOLECULE FDBF03184 26 27 0 0 0 SMALL GASTEIGER @ATOM 1 O 4.4210 2.9170 1.0650 O.2 1 UNK -0.2713 2 C 4.5900 1.8510 0.4920 C.2 1 UNK 0.2611 3 N 5.7110 1.4930 -0.2310 N.am 1 UNK -0.1718 4 C1 5.6350 0.1840 -0.7920 C.2 1 UNK 0.0745 5 N1 4.3320 -0.3230 -0.3770 N.pl3 1 UNK -0.3229 6 C2 3.6000 0.6740 0.4480 C.3 1 UNK 0.1208 7 C3 3.3920 0.1830 1.8920 C.3 1 UNK 0.0175 8 C4 2.3840 1.0260 2.6790 C.3 1 UNK -0.0297 9 N2 1.1350 1.2040 1.9290 N.4 1 UNK 0.2332 10 C5 1.3830 1.9420 0.6850 C.3 1 UNK -0.0297 11 C6 2.3180 1.1670 -0.2480 C.3 1 UNK 0.0175 12 C7 0.1480 1.9080 2.7480 C.3 1 UNK -0.0431 13 H 6.3452 -0.2980 -1.3650 H 1 UNK 0.0969 14 H1 3.9817 -1.2123 -0.6131 H 1 UNK 0.1477 15 H2 4.3327 0.2158 2.4007 H 1 UNK 0.0343 16 H3 2.9987 -0.8105 1.8355 H 1 UNK 0.0343 17 H4 2.8120 1.9867 2.8759 H 1 UNK 0.0815 18 H5 2.1590 0.5166 3.5927 H 1 UNK 0.0815 19 H6 0.7664 0.2832 1.6909 H 1 UNK 0.2030 20 H7 0.4509 2.1061 0.1859 H 1 UNK 0.0815 21 H8 1.8501 2.8722 0.9329 H 1 UNK 0.0815 22 H9 1.7903 0.3178 -0.6292 H 1 UNK 0.0343 23 H10 2.6173 1.8378 -1.0261 H 1 UNK 0.0343 24 H11 0.5232 2.8766 3.0047 H 1 UNK 0.0777 25 H12 -0.0380 1.3492 3.6414 H 1 UNK 0.0777 26 H13 -0.7631 2.0130 2.1969 H 1 UNK 0.0777 @BOND 1 4 5 1 2 4 3 2 3 5 6 1 4 11 6 1 5 11 10 1 6 3 2 1 7 6 2 1 8 6 7 1 9 2 1 2 10 10 9 1 11 7 8 1 12 9 8 1 13 9 12 1 14 4 13 1 15 5 14 1 16 7 15 1 17 7 16 1 18 8 17 1 19 8 18 1 20 9 19 1 21 10 20 1 22 10 21 1 23 11 22 1 24 11 23 1 25 12 24 1 26 12 25 1 27 12 26 1 @MOLECULE FDBF03185 36 38 0 0 0 SMALL GASTEIGER @ATOM 1 O 4.4210 2.9170 1.0650 O.2 1 UNK -0.2713 2 C 4.5900 1.8510 0.4920 C.2 1 UNK 0.2616 3 N 5.7110 1.4930 -0.2310 N.am 1 UNK -0.1713 4 C1 5.6350 0.1840 -0.7920 C.2 1 UNK 0.0814 5 N1 4.3320 -0.3230 -0.3770 N.pl3 1 UNK -0.2776 6 C2 3.6000 0.6740 0.4480 C.3 1 UNK 0.1276 7 C3 3.3920 0.1830 1.8920 C.3 1 UNK 0.0181 8 C4 2.3840 1.0260 2.6790 C.3 1 UNK -0.0297 9 N2 1.1350 1.2040 1.9290 N.4 1 UNK 0.2332 10 C5 1.3830 1.9420 0.6850 C.3 1 UNK -0.0297 11 C6 2.3180 1.1670 -0.2480 C.3 1 UNK 0.0181 12 C7 0.1480 1.9080 2.7480 C.3 1 UNK -0.0431 13 C8 3.9270 -1.5950 -0.7570 C.ar 1 UNK 0.0355 14 C9 2.6660 -2.1280 -0.3730 C.ar 1 UNK -0.0403 15 C10 2.2590 -3.4060 -0.7560 C.ar 1 UNK -0.0600 16 C11 3.0990 -4.2010 -1.5370 C.ar 1 UNK -0.0616 17 C12 4.3450 -3.7170 -1.9350 C.ar 1 UNK -0.0600 18 C13 4.7510 -2.4380 -1.5530 C.ar 1 UNK -0.0403 19 H 6.3452 -0.2980 -1.3650 H 1 UNK 0.0975 20 H1 4.3327 0.2158 2.4007 H 1 UNK 0.0343 21 H2 2.9987 -0.8105 1.8355 H 1 UNK 0.0343 22 H3 2.8120 1.9867 2.8759 H 1 UNK 0.0815 23 H4 2.1590 0.5166 3.5927 H 1 UNK 0.0815 24 H5 0.7664 0.2832 1.6909 H 1 UNK 0.2030 25 H6 0.4509 2.1061 0.1859 H 1 UNK 0.0815 26 H7 1.8501 2.8722 0.9329 H 1 UNK 0.0815 27 H8 1.7903 0.3178 -0.6292 H 1 UNK 0.0343 28 H9 2.6173 1.8378 -1.0261 H 1 UNK 0.0343 29 H10 0.5232 2.8766 3.0047 H 1 UNK 0.0777 30 H11 -0.0380 1.3492 3.6414 H 1 UNK 0.0777 31 H12 -0.7631 2.0130 2.1969 H 1 UNK 0.0777 32 H13 2.0339 -1.5529 0.2056 H 1 UNK 0.0636 33 H14 1.3367 -3.7636 -0.4618 H 1 UNK 0.0618 34 H15 2.7983 -5.1468 -1.8200 H 1 UNK 0.0618 35 H16 4.9666 -4.3049 -2.5120 H 1 UNK 0.0618 36 H17 5.6753 -2.0938 -1.8566 H 1 UNK 0.0636 @BOND 1 17 18 ar 2 17 16 ar 3 18 13 ar 4 16 15 ar 5 4 5 1 6 4 3 2 7 13 5 1 8 13 14 ar 9 15 14 ar 10 5 6 1 11 11 6 1 12 11 10 1 13 3 2 1 14 6 2 1 15 6 7 1 16 2 1 2 17 10 9 1 18 7 8 1 19 9 8 1 20 9 12 1 21 4 19 1 22 7 20 1 23 7 21 1 24 8 22 1 25 8 23 1 26 9 24 1 27 10 25 1 28 10 26 1 29 11 27 1 30 11 28 1 31 12 29 1 32 12 30 1 33 12 31 1 34 14 32 1 35 15 33 1 36 16 34 1 37 17 35 1 38 18 36 1 @MOLECULE FDBF03186 29 30 0 0 0 SMALL GASTEIGER @ATOM 1 O 4.4210 2.9170 1.0650 O.2 1 UNK -0.2713 2 C 4.5900 1.8510 0.4920 C.2 1 UNK 0.2611 3 N 5.7110 1.4930 -0.2310 N.am 1 UNK -0.1718 4 C1 5.6350 0.1840 -0.7920 C.2 1 UNK 0.0745 5 N1 4.3320 -0.3230 -0.3770 N.pl3 1 UNK -0.3229 6 C2 3.6000 0.6740 0.4480 C.3 1 UNK 0.1208 7 C3 3.3920 0.1830 1.8920 C.3 1 UNK 0.0175 8 C4 2.3840 1.0260 2.6790 C.3 1 UNK -0.0295 9 N2 1.1350 1.2040 1.9290 N.4 1 UNK 0.2352 10 C5 1.3830 1.9420 0.6850 C.3 1 UNK -0.0295 11 C6 2.3180 1.1670 -0.2480 C.3 1 UNK 0.0175 12 C7 0.1480 1.9080 2.7480 C.3 1 UNK -0.0348 13 C8 -1.1830 2.0140 2.0030 C.3 1 UNK -0.0245 14 H 6.3452 -0.2980 -1.3650 H 1 UNK 0.0969 15 H1 3.9817 -1.2123 -0.6131 H 1 UNK 0.1477 16 H2 4.3327 0.2158 2.4007 H 1 UNK 0.0343 17 H3 2.9987 -0.8105 1.8355 H 1 UNK 0.0343 18 H4 2.8120 1.9867 2.8759 H 1 UNK 0.0815 19 H5 2.1590 0.5166 3.5927 H 1 UNK 0.0815 20 H6 0.7664 0.2832 1.6909 H 1 UNK 0.2033 21 H7 0.4509 2.1061 0.1859 H 1 UNK 0.0815 22 H8 1.8501 2.8722 0.9329 H 1 UNK 0.0815 23 H9 1.7903 0.3178 -0.6292 H 1 UNK 0.0343 24 H10 2.6173 1.8378 -1.0261 H 1 UNK 0.0343 25 H11 0.5086 2.8912 2.9676 H 1 UNK 0.0812 26 H12 -0.0041 1.3616 3.6553 H 1 UNK 0.0812 27 H13 -1.0403 2.5594 1.0936 H 1 UNK 0.0281 28 H14 -1.8957 2.5242 2.6168 H 1 UNK 0.0281 29 H15 -1.5445 1.0326 1.7773 H 1 UNK 0.0281 @BOND 1 4 5 1 2 4 3 2 3 5 6 1 4 11 6 1 5 11 10 1 6 3 2 1 7 6 2 1 8 6 7 1 9 2 1 2 10 10 9 1 11 7 8 1 12 9 8 1 13 9 12 1 14 13 12 1 15 4 14 1 16 5 15 1 17 7 16 1 18 7 17 1 19 8 18 1 20 8 19 1 21 9 20 1 22 10 21 1 23 10 22 1 24 11 23 1 25 11 24 1 26 12 25 1 27 12 26 1 28 13 27 1 29 13 28 1 30 13 29 1 @MOLECULE FDBF03187 39 41 0 0 0 SMALL GASTEIGER @ATOM 1 O 4.4210 2.9170 1.0650 O.2 1 UNK -0.2713 2 C 4.5900 1.8510 0.4920 C.2 1 UNK 0.2616 3 N 5.7110 1.4930 -0.2310 N.am 1 UNK -0.1713 4 C1 5.6350 0.1840 -0.7920 C.2 1 UNK 0.0814 5 N1 4.3320 -0.3230 -0.3770 N.pl3 1 UNK -0.2776 6 C2 3.6000 0.6740 0.4480 C.3 1 UNK 0.1276 7 C3 3.3920 0.1830 1.8920 C.3 1 UNK 0.0181 8 C4 2.3840 1.0260 2.6790 C.3 1 UNK -0.0294 9 N2 1.1350 1.2040 1.9290 N.4 1 UNK 0.2352 10 C5 1.3830 1.9420 0.6850 C.3 1 UNK -0.0294 11 C6 2.3180 1.1670 -0.2480 C.3 1 UNK 0.0181 12 C7 0.1480 1.9080 2.7480 C.3 1 UNK -0.0348 13 C8 3.9270 -1.5950 -0.7570 C.ar 1 UNK 0.0355 14 C9 2.6660 -2.1280 -0.3730 C.ar 1 UNK -0.0403 15 C10 2.2590 -3.4060 -0.7560 C.ar 1 UNK -0.0600 16 C11 3.0990 -4.2010 -1.5370 C.ar 1 UNK -0.0616 17 C12 4.3450 -3.7170 -1.9350 C.ar 1 UNK -0.0600 18 C13 4.7510 -2.4380 -1.5530 C.ar 1 UNK -0.0403 19 C14 -1.1830 2.0140 2.0030 C.3 1 UNK -0.0245 20 H 6.3452 -0.2980 -1.3650 H 1 UNK 0.0975 21 H1 4.3327 0.2158 2.4007 H 1 UNK 0.0343 22 H2 2.9987 -0.8105 1.8355 H 1 UNK 0.0343 23 H3 2.8120 1.9867 2.8759 H 1 UNK 0.0815 24 H4 2.1590 0.5166 3.5927 H 1 UNK 0.0815 25 H5 0.7664 0.2832 1.6909 H 1 UNK 0.2033 26 H6 0.4509 2.1061 0.1859 H 1 UNK 0.0815 27 H7 1.8501 2.8722 0.9329 H 1 UNK 0.0815 28 H8 1.7903 0.3178 -0.6292 H 1 UNK 0.0343 29 H9 2.6173 1.8378 -1.0261 H 1 UNK 0.0343 30 H10 0.5086 2.8912 2.9676 H 1 UNK 0.0812 31 H11 -0.0041 1.3616 3.6553 H 1 UNK 0.0812 32 H12 2.0339 -1.5529 0.2056 H 1 UNK 0.0636 33 H13 1.3367 -3.7636 -0.4618 H 1 UNK 0.0618 34 H14 2.7983 -5.1468 -1.8200 H 1 UNK 0.0618 35 H15 4.9666 -4.3049 -2.5120 H 1 UNK 0.0618 36 H16 5.6753 -2.0938 -1.8566 H 1 UNK 0.0636 37 H17 -1.0403 2.5594 1.0936 H 1 UNK 0.0281 38 H18 -1.8957 2.5242 2.6168 H 1 UNK 0.0281 39 H19 -1.5445 1.0326 1.7773 H 1 UNK 0.0281 @BOND 1 17 18 ar 2 17 16 ar 3 18 13 ar 4 16 15 ar 5 4 5 1 6 4 3 2 7 13 5 1 8 13 14 ar 9 15 14 ar 10 5 6 1 11 11 6 1 12 11 10 1 13 3 2 1 14 6 2 1 15 6 7 1 16 2 1 2 17 10 9 1 18 7 8 1 19 9 8 1 20 9 12 1 21 19 12 1 22 4 20 1 23 7 21 1 24 7 22 1 25 8 23 1 26 8 24 1 27 9 25 1 28 10 26 1 29 10 27 1 30 11 28 1 31 11 29 1 32 12 30 1 33 12 31 1 34 14 32 1 35 15 33 1 36 16 34 1 37 17 35 1 38 18 36 1 39 19 37 1 40 19 38 1 41 19 39 1 @MOLECULE FDBF03188 32 33 0 0 0 SMALL GASTEIGER @ATOM 1 O 4.4210 2.9170 1.0650 O.2 1 UNK -0.2713 2 C 4.5900 1.8510 0.4920 C.2 1 UNK 0.2611 3 N 5.7110 1.4930 -0.2310 N.am 1 UNK -0.1718 4 C1 5.6350 0.1840 -0.7920 C.2 1 UNK 0.0745 5 N1 4.3320 -0.3230 -0.3770 N.pl3 1 UNK -0.3229 6 C2 3.6000 0.6740 0.4480 C.3 1 UNK 0.1208 7 C3 3.3920 0.1830 1.8920 C.3 1 UNK 0.0175 8 C4 2.3840 1.0260 2.6790 C.3 1 UNK -0.0294 9 N2 1.1350 1.2040 1.9290 N.4 1 UNK 0.2354 10 C5 1.3830 1.9420 0.6850 C.3 1 UNK -0.0294 11 C6 2.3180 1.1670 -0.2480 C.3 1 UNK 0.0175 12 C7 0.1480 1.9080 2.7480 C.3 1 UNK -0.0322 13 C8 -1.1830 2.0140 2.0030 C.3 1 UNK -0.0153 14 C9 -1.7300 0.6220 1.6510 C.3 1 UNK -0.0605 15 H 6.3452 -0.2980 -1.3650 H 1 UNK 0.0969 16 H1 3.9817 -1.2123 -0.6131 H 1 UNK 0.1477 17 H2 4.3327 0.2158 2.4007 H 1 UNK 0.0343 18 H3 2.9987 -0.8105 1.8355 H 1 UNK 0.0343 19 H4 2.8120 1.9867 2.8759 H 1 UNK 0.0815 20 H5 2.1590 0.5166 3.5927 H 1 UNK 0.0815 21 H6 0.7664 0.2832 1.6909 H 1 UNK 0.2033 22 H7 0.4509 2.1061 0.1859 H 1 UNK 0.0815 23 H8 1.8501 2.8722 0.9329 H 1 UNK 0.0815 24 H9 1.7903 0.3178 -0.6292 H 1 UNK 0.0343 25 H10 2.6173 1.8378 -1.0261 H 1 UNK 0.0343 26 H11 0.5086 2.8912 2.9676 H 1 UNK 0.0814 27 H12 -0.0041 1.3616 3.6553 H 1 UNK 0.0814 28 H13 -1.8917 2.5217 2.6234 H 1 UNK 0.0314 29 H14 -1.0228 2.5567 1.0949 H 1 UNK 0.0314 30 H15 -1.8957 0.0661 2.5501 H 1 UNK 0.0232 31 H16 -1.0219 0.1052 1.0375 H 1 UNK 0.0232 32 H17 -2.6534 0.7254 1.1203 H 1 UNK 0.0232 @BOND 1 4 5 1 2 4 3 2 3 5 6 1 4 11 6 1 5 11 10 1 6 3 2 1 7 6 2 1 8 6 7 1 9 2 1 2 10 10 9 1 11 14 13 1 12 7 8 1 13 9 8 1 14 9 12 1 15 13 12 1 16 4 15 1 17 5 16 1 18 7 17 1 19 7 18 1 20 8 19 1 21 8 20 1 22 9 21 1 23 10 22 1 24 10 23 1 25 11 24 1 26 11 25 1 27 12 26 1 28 12 27 1 29 13 28 1 30 13 29 1 31 14 30 1 32 14 31 1 33 14 32 1 @MOLECULE FDBF03189 42 44 0 0 0 SMALL GASTEIGER @ATOM 1 O 4.4210 2.9170 1.0650 O.2 1 UNK -0.2713 2 C 4.5900 1.8510 0.4920 C.2 1 UNK 0.2616 3 N 5.7110 1.4930 -0.2310 N.am 1 UNK -0.1713 4 C1 5.6350 0.1840 -0.7920 C.2 1 UNK 0.0814 5 N1 4.3320 -0.3230 -0.3770 N.pl3 1 UNK -0.2776 6 C2 3.6000 0.6740 0.4480 C.3 1 UNK 0.1276 7 C3 3.3920 0.1830 1.8920 C.3 1 UNK 0.0181 8 C4 2.3840 1.0260 2.6790 C.3 1 UNK -0.0294 9 N2 1.1350 1.2040 1.9290 N.4 1 UNK 0.2354 10 C5 1.3830 1.9420 0.6850 C.3 1 UNK -0.0294 11 C6 2.3180 1.1670 -0.2480 C.3 1 UNK 0.0181 12 C7 0.1480 1.9080 2.7480 C.3 1 UNK -0.0322 13 C8 3.9270 -1.5950 -0.7570 C.ar 1 UNK 0.0355 14 C9 2.6660 -2.1280 -0.3730 C.ar 1 UNK -0.0403 15 C10 2.2590 -3.4060 -0.7560 C.ar 1 UNK -0.0600 16 C11 3.0990 -4.2010 -1.5370 C.ar 1 UNK -0.0616 17 C12 4.3450 -3.7170 -1.9350 C.ar 1 UNK -0.0600 18 C13 4.7510 -2.4380 -1.5530 C.ar 1 UNK -0.0403 19 C14 -1.1830 2.0140 2.0030 C.3 1 UNK -0.0153 20 C15 -1.7300 0.6220 1.6510 C.3 1 UNK -0.0605 21 H 6.3452 -0.2980 -1.3650 H 1 UNK 0.0975 22 H1 4.3327 0.2158 2.4007 H 1 UNK 0.0343 23 H2 2.9987 -0.8105 1.8355 H 1 UNK 0.0343 24 H3 2.8120 1.9867 2.8759 H 1 UNK 0.0815 25 H4 2.1590 0.5166 3.5927 H 1 UNK 0.0815 26 H5 0.7664 0.2832 1.6909 H 1 UNK 0.2033 27 H6 0.4509 2.1061 0.1859 H 1 UNK 0.0815 28 H7 1.8501 2.8722 0.9329 H 1 UNK 0.0815 29 H8 1.7903 0.3178 -0.6292 H 1 UNK 0.0343 30 H9 2.6173 1.8378 -1.0261 H 1 UNK 0.0343 31 H10 0.5086 2.8912 2.9676 H 1 UNK 0.0814 32 H11 -0.0041 1.3616 3.6553 H 1 UNK 0.0814 33 H12 2.0339 -1.5529 0.2056 H 1 UNK 0.0636 34 H13 1.3367 -3.7636 -0.4618 H 1 UNK 0.0618 35 H14 2.7983 -5.1468 -1.8200 H 1 UNK 0.0618 36 H15 4.9666 -4.3049 -2.5120 H 1 UNK 0.0618 37 H16 5.6753 -2.0938 -1.8566 H 1 UNK 0.0636 38 H17 -1.8917 2.5217 2.6234 H 1 UNK 0.0314 39 H18 -1.0228 2.5567 1.0949 H 1 UNK 0.0314 40 H19 -1.8957 0.0661 2.5501 H 1 UNK 0.0232 41 H20 -1.0219 0.1052 1.0375 H 1 UNK 0.0232 42 H21 -2.6534 0.7254 1.1203 H 1 UNK 0.0232 @BOND 1 17 18 ar 2 17 16 ar 3 18 13 ar 4 16 15 ar 5 4 5 1 6 4 3 2 7 13 5 1 8 13 14 ar 9 15 14 ar 10 5 6 1 11 11 6 1 12 11 10 1 13 3 2 1 14 6 2 1 15 6 7 1 16 2 1 2 17 10 9 1 18 20 19 1 19 7 8 1 20 9 8 1 21 9 12 1 22 19 12 1 23 4 21 1 24 7 22 1 25 7 23 1 26 8 24 1 27 8 25 1 28 9 26 1 29 10 27 1 30 10 28 1 31 11 29 1 32 11 30 1 33 12 31 1 34 12 32 1 35 14 33 1 36 15 34 1 37 16 35 1 38 17 36 1 39 18 37 1 40 19 38 1 41 19 39 1 42 20 40 1 43 20 41 1 44 20 42 1 @MOLECULE FDBF03190 35 36 0 0 0 SMALL GASTEIGER @ATOM 1 O 4.4210 2.9170 1.0650 O.2 1 UNK -0.2713 2 C 4.5900 1.8510 0.4920 C.2 1 UNK 0.2611 3 N 5.7110 1.4930 -0.2310 N.am 1 UNK -0.1718 4 C1 5.6350 0.1840 -0.7920 C.2 1 UNK 0.0745 5 N1 4.3320 -0.3230 -0.3770 N.pl3 1 UNK -0.3229 6 C2 3.6000 0.6740 0.4480 C.3 1 UNK 0.1208 7 C3 3.3920 0.1830 1.8920 C.3 1 UNK 0.0175 8 C4 2.3840 1.0260 2.6790 C.3 1 UNK -0.0294 9 N2 1.1350 1.2040 1.9290 N.4 1 UNK 0.2354 10 C5 1.3830 1.9420 0.6850 C.3 1 UNK -0.0294 11 C6 2.3180 1.1670 -0.2480 C.3 1 UNK 0.0175 12 C7 0.1480 1.9080 2.7480 C.3 1 UNK -0.0319 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 -0.0511 15 C10 -3.1300 0.6800 0.9880 C.3 1 UNK -0.0651 16 H 6.3452 -0.2980 -1.3650 H 1 UNK 0.0969 17 H1 3.9817 -1.2123 -0.6131 H 1 UNK 0.1477 18 H2 4.3327 0.2158 2.4007 H 1 UNK 0.0343 19 H3 2.9987 -0.8105 1.8355 H 1 UNK 0.0343 20 H4 2.8120 1.9867 2.8759 H 1 UNK 0.0815 21 H5 2.1590 0.5166 3.5927 H 1 UNK 0.0815 22 H6 0.7664 0.2832 1.6909 H 1 UNK 0.2033 23 H7 0.4509 2.1061 0.1859 H 1 UNK 0.0815 24 H8 1.8501 2.8722 0.9329 H 1 UNK 0.0815 25 H9 1.7903 0.3178 -0.6292 H 1 UNK 0.0343 26 H10 2.6173 1.8378 -1.0261 H 1 UNK 0.0343 27 H11 0.5086 2.8912 2.9676 H 1 UNK 0.0814 28 H12 -0.0041 1.3616 3.6553 H 1 UNK 0.0814 29 H13 -1.8917 2.5217 2.6234 H 1 UNK 0.0317 30 H14 -1.0228 2.5567 1.0949 H 1 UNK 0.0317 31 H15 -1.0501 0.1480 0.9743 H 1 UNK 0.0264 32 H16 -1.8270 0.0723 2.5639 H 1 UNK 0.0264 33 H17 -3.0673 1.2250 0.0694 H 1 UNK 0.0230 34 H18 -3.8167 1.1692 1.6468 H 1 UNK 0.0230 35 H19 -3.4724 -0.3142 0.7902 H 1 UNK 0.0230 @BOND 1 4 5 1 2 4 3 2 3 5 6 1 4 11 6 1 5 11 10 1 6 3 2 1 7 6 2 1 8 6 7 1 9 2 1 2 10 10 9 1 11 15 14 1 12 14 13 1 13 7 8 1 14 9 8 1 15 9 12 1 16 13 12 1 17 4 16 1 18 5 17 1 19 7 18 1 20 7 19 1 21 8 20 1 22 8 21 1 23 9 22 1 24 10 23 1 25 10 24 1 26 11 25 1 27 11 26 1 28 12 27 1 29 12 28 1 30 13 29 1 31 13 30 1 32 14 31 1 33 14 32 1 34 15 33 1 35 15 34 1 36 15 35 1 @MOLECULE FDBF03191 23 24 0 0 0 SMALL GASTEIGER @ATOM 1 O 4.4210 2.9170 1.0650 O.2 1 UNK -0.2713 2 C 4.5900 1.8510 0.4920 C.2 1 UNK 0.2611 3 N 5.7110 1.4930 -0.2310 N.am 1 UNK -0.1718 4 C1 5.6350 0.1840 -0.7920 C.2 1 UNK 0.0745 5 N1 4.3320 -0.3230 -0.3770 N.pl3 1 UNK -0.3229 6 C2 3.6000 0.6740 0.4480 C.3 1 UNK 0.1208 7 C3 3.3920 0.1830 1.8920 C.3 1 UNK 0.0175 8 C4 2.3840 1.0260 2.6790 C.3 1 UNK -0.0312 9 N2 1.1350 1.2040 1.9290 N.4 1 UNK 0.2271 10 C5 1.3830 1.9420 0.6850 C.3 1 UNK -0.0312 11 C6 2.3180 1.1670 -0.2480 C.3 1 UNK 0.0175 12 H 6.3452 -0.2980 -1.3650 H 1 UNK 0.0969 13 H1 3.9817 -1.2123 -0.6131 H 1 UNK 0.1477 14 H2 4.3327 0.2158 2.4007 H 1 UNK 0.0343 15 H3 2.9987 -0.8105 1.8355 H 1 UNK 0.0343 16 H4 2.8120 1.9867 2.8759 H 1 UNK 0.0814 17 H5 2.1590 0.5166 3.5927 H 1 UNK 0.0814 18 H6 0.4710 1.7251 2.5017 H 1 UNK 0.2013 19 H7 0.7554 0.2859 1.6978 H 1 UNK 0.2013 20 H8 1.8310 2.8842 0.9227 H 1 UNK 0.0814 21 H9 0.4477 2.0816 0.1843 H 1 UNK 0.0814 22 H10 1.7903 0.3178 -0.6292 H 1 UNK 0.0343 23 H11 2.6173 1.8378 -1.0261 H 1 UNK 0.0343 @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 7 1 8 6 11 1 9 7 8 1 10 8 9 1 11 9 10 1 12 10 11 1 13 4 12 1 14 5 13 1 15 7 14 1 16 7 15 1 17 8 16 1 18 8 17 1 19 9 18 1 20 9 19 1 21 10 20 1 22 10 21 1 23 11 22 1 24 11 23 1 @MOLECULE FDBF03192 31 31 0 0 0 SMALL GASTEIGER @ATOM 1 O -1.1120 -0.9150 0.6170 O.3 1 UNK -0.4544 2 C 0.1270 -1.1840 0.0910 C.2 1 UNK 0.3333 3 O1 0.3760 -2.1290 -0.6490 O.2 1 UNK -0.2482 4 N -4.1330 -0.2000 0.3720 N.4 1 UNK 0.2416 5 C1 -3.4460 -1.4400 0.9700 C.3 1 UNK 0.0074 6 C2 -2.1510 -1.8180 0.2540 C.3 1 UNK 0.1427 7 C3 -2.3060 -1.8810 -1.2610 C.3 1 UNK -0.0058 8 C4 -2.9490 -0.6200 -1.8220 C.3 1 UNK -0.0089 9 C5 -4.2800 -0.3250 -1.1470 C.3 1 UNK -0.0304 10 C6 -5.5430 -0.1110 0.9770 C.3 1 UNK -0.0414 11 C7 -3.4080 1.0910 0.7510 C.3 1 UNK -0.0414 12 C8 1.1570 -0.1680 0.5900 C.3 1 UNK 0.1410 13 O2 0.9620 -0.3380 2.0090 O.3 1 UNK -0.3838 14 H -4.1226 -2.2665 0.9069 H 1 UNK 0.0852 15 H1 -3.1910 -1.2037 1.9819 H 1 UNK 0.0852 16 H2 -1.8925 -2.8065 0.5717 H 1 UNK 0.0788 17 H3 -2.9190 -2.7217 -1.5108 H 1 UNK 0.0305 18 H4 -1.3298 -1.9726 -1.6894 H 1 UNK 0.0305 19 H5 -3.1127 -0.7505 -2.8713 H 1 UNK 0.0318 20 H6 -2.2900 0.2028 -1.6387 H 1 UNK 0.0318 21 H7 -4.6682 0.5939 -1.5340 H 1 UNK 0.0815 22 H8 -4.9434 -1.1394 -1.3506 H 1 UNK 0.0815 23 H9 -6.0910 -0.9980 0.7364 H 1 UNK 0.0778 24 H10 -6.0501 0.7415 0.5757 H 1 UNK 0.0778 25 H11 -5.4695 -0.0145 2.0401 H 1 UNK 0.0778 26 H12 -2.4164 1.0743 0.3492 H 1 UNK 0.0778 27 H13 -3.3597 1.1733 1.8167 H 1 UNK 0.0778 28 H14 -3.9403 1.9292 0.3523 H 1 UNK 0.0778 29 H15 0.9291 0.8269 0.2689 H 1 UNK 0.0674 30 H16 2.1576 -0.3131 0.2396 H 1 UNK 0.0674 31 H17 0.0291 -0.1869 2.2276 H 1 UNK 0.2101 @BOND 1 1 6 1 2 1 2 1 3 2 3 2 4 2 12 1 5 4 5 1 6 4 9 1 7 4 10 1 8 4 11 1 9 5 6 1 10 6 7 1 11 7 8 1 12 8 9 1 13 12 13 1 14 5 14 1 15 5 15 1 16 6 16 1 17 7 17 1 18 7 18 1 19 8 19 1 20 8 20 1 21 9 21 1 22 9 22 1 23 10 23 1 24 10 24 1 25 10 25 1 26 11 26 1 27 11 27 1 28 11 28 1 29 12 29 1 30 12 30 1 31 13 31 1 @MOLECULE FDBF03193 35 37 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.1520 -2.0470 0.2630 O.2 1 UNK -0.2970 2 C 2.0760 -0.8700 -0.0850 C.2 1 UNK 0.1441 3 C1 2.7190 0.2450 0.7140 C.3 1 UNK 0.0462 4 C2 1.7450 1.4250 0.7990 C.3 1 UNK -0.0245 5 N 1.2150 1.8270 -0.5150 N.4 1 UNK 0.2415 6 C3 0.4820 0.7350 -1.2050 C.3 1 UNK 0.0122 7 C4 1.4270 -0.4660 -1.3890 C.3 1 UNK 0.0534 8 C5 -0.8910 0.4450 -0.6000 C.ar 1 UNK 0.0074 9 C6 -1.5700 1.4660 0.1030 C.ar 1 UNK -0.0336 10 C7 -0.9190 2.8020 0.3660 C.3 1 UNK 0.0132 11 C8 0.3670 3.0220 -0.4310 C.3 1 UNK -0.0272 12 C9 -2.8530 1.2300 0.6230 C.ar 1 UNK -0.0545 13 C10 -3.4800 0.0030 0.4310 C.ar 1 UNK -0.0197 14 C11 -2.8320 -0.9970 -0.2840 C.ar 1 UNK 0.1206 15 C12 -1.5530 -0.7760 -0.8010 C.ar 1 UNK -0.0112 16 O1 -3.4370 -2.2010 -0.4920 O.3 1 UNK -0.4951 17 C13 -3.2160 -3.2150 0.4870 C.3 1 UNK 0.0788 18 H 3.6207 0.5585 0.2308 H 1 UNK 0.0394 19 H1 2.9507 -0.1036 1.6987 H 1 UNK 0.0394 20 H2 0.9248 1.1461 1.4271 H 1 UNK 0.0819 21 H3 2.2851 2.2590 1.1960 H 1 UNK 0.0819 22 H4 2.0373 2.0512 -1.0754 H 1 UNK 0.2040 23 H5 0.2042 1.0471 -2.1900 H 1 UNK 0.0908 24 H6 2.1913 -0.2020 -2.0898 H 1 UNK 0.0401 25 H7 0.8500 -1.2936 -1.7455 H 1 UNK 0.0401 26 H8 -1.6136 3.5738 0.1076 H 1 UNK 0.0365 27 H9 -0.6542 2.8241 1.4025 H 1 UNK 0.0365 28 H10 0.1032 3.3206 -1.4240 H 1 UNK 0.0818 29 H11 0.9309 3.7728 0.0821 H 1 UNK 0.0818 30 H12 -3.3350 1.9734 1.1523 H 1 UNK 0.0622 31 H13 -4.4221 -0.1638 0.8178 H 1 UNK 0.0654 32 H14 -1.0873 -1.5230 -1.3396 H 1 UNK 0.0659 33 H15 -3.7429 -4.1029 0.2061 H 1 UNK 0.0660 34 H16 -3.5702 -2.8759 1.4380 H 1 UNK 0.0660 35 H17 -2.1691 -3.4267 0.5512 H 1 UNK 0.0660 @BOND 1 7 6 1 2 7 2 1 3 6 8 1 4 6 5 1 5 15 8 ar 6 15 14 ar 7 8 9 ar 8 5 11 1 9 5 4 1 10 16 14 1 11 16 17 1 12 11 10 1 13 14 13 ar 14 2 1 2 15 2 3 1 16 9 10 1 17 9 12 ar 18 13 12 ar 19 3 4 1 20 3 18 1 21 3 19 1 22 4 20 1 23 4 21 1 24 5 22 1 25 6 23 1 26 7 24 1 27 7 25 1 28 10 26 1 29 10 27 1 30 11 28 1 31 11 29 1 32 12 30 1 33 13 31 1 34 15 32 1 35 17 33 1 36 17 34 1 37 17 35 1 @MOLECULE FDBF03194 35 37 0 0 0 SMALL GASTEIGER @ATOM 1 O -4.7280 -0.2000 0.9360 O.3 1 UNK -0.4951 2 C -5.8310 0.1440 0.0990 C.3 1 UNK 0.0788 3 O1 2.1520 -2.0470 0.2630 O.2 1 UNK -0.2970 4 C1 2.0760 -0.8700 -0.0850 C.2 1 UNK 0.1441 5 C2 2.7190 0.2450 0.7140 C.3 1 UNK 0.0462 6 C3 1.7450 1.4250 0.7990 C.3 1 UNK -0.0245 7 N 1.2150 1.8270 -0.5150 N.4 1 UNK 0.2415 8 C4 0.4820 0.7350 -1.2050 C.3 1 UNK 0.0120 9 C5 1.4270 -0.4660 -1.3890 C.3 1 UNK 0.0534 10 C6 -0.8910 0.4450 -0.6000 C.ar 1 UNK 0.0042 11 C7 -1.5700 1.4660 0.1030 C.ar 1 UNK -0.0304 12 C8 -0.9190 2.8020 0.3660 C.3 1 UNK 0.0133 13 C9 0.3670 3.0220 -0.4310 C.3 1 UNK -0.0272 14 C10 -2.8530 1.2300 0.6230 C.ar 1 UNK -0.0161 15 C11 -3.4800 0.0030 0.4310 C.ar 1 UNK 0.1204 16 C12 -2.8320 -0.9970 -0.2840 C.ar 1 UNK -0.0195 17 C13 -1.5530 -0.7760 -0.8010 C.ar 1 UNK -0.0495 18 H -6.7466 -0.0632 0.6125 H 1 UNK 0.0660 19 H1 -5.7887 -0.4323 -0.8015 H 1 UNK 0.0660 20 H2 -5.7849 1.1856 -0.1417 H 1 UNK 0.0660 21 H3 3.6207 0.5585 0.2308 H 1 UNK 0.0394 22 H4 2.9507 -0.1036 1.6987 H 1 UNK 0.0394 23 H5 0.9248 1.1461 1.4271 H 1 UNK 0.0819 24 H6 2.2851 2.2590 1.1960 H 1 UNK 0.0819 25 H7 2.0373 2.0512 -1.0754 H 1 UNK 0.2040 26 H8 0.2042 1.0471 -2.1900 H 1 UNK 0.0908 27 H9 2.1913 -0.2020 -2.0898 H 1 UNK 0.0401 28 H10 0.8500 -1.2936 -1.7455 H 1 UNK 0.0401 29 H11 -1.6136 3.5738 0.1076 H 1 UNK 0.0365 30 H12 -0.6542 2.8241 1.4025 H 1 UNK 0.0365 31 H13 0.1032 3.3206 -1.4240 H 1 UNK 0.0818 32 H14 0.9309 3.7728 0.0821 H 1 UNK 0.0818 33 H15 -3.3350 1.9734 1.1523 H 1 UNK 0.0657 34 H16 -3.2971 -1.9060 -0.4336 H 1 UNK 0.0654 35 H17 -1.0873 -1.5230 -1.3396 H 1 UNK 0.0623 @BOND 1 9 8 1 2 9 4 1 3 8 10 1 4 8 7 1 5 17 10 ar 6 17 16 ar 7 10 11 ar 8 7 13 1 9 7 6 1 10 13 12 1 11 16 15 ar 12 4 3 2 13 4 5 1 14 2 1 1 15 11 12 1 16 11 14 ar 17 15 14 ar 18 15 1 1 19 5 6 1 20 2 18 1 21 2 19 1 22 2 20 1 23 5 21 1 24 5 22 1 25 6 23 1 26 6 24 1 27 7 25 1 28 8 26 1 29 9 27 1 30 9 28 1 31 12 29 1 32 12 30 1 33 13 31 1 34 13 32 1 35 14 33 1 36 16 34 1 37 17 35 1 @MOLECULE FDBF03195 34 36 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.0600 0.6280 0.0940 C.3 1 UNK -0.0508 2 O 2.1520 -2.0470 0.2630 O.2 1 UNK -0.2967 3 C1 2.0760 -0.8700 -0.0850 C.2 1 UNK 0.1469 4 C2 2.7190 0.2450 0.7140 C.3 1 UNK 0.0549 5 C3 1.7450 1.4250 0.7990 C.3 1 UNK -0.0218 6 N 1.2150 1.8270 -0.5150 N.4 1 UNK 0.2417 7 C4 0.4820 0.7350 -1.2050 C.3 1 UNK 0.0121 8 C5 1.4270 -0.4660 -1.3890 C.3 1 UNK 0.0537 9 C6 -0.8910 0.4450 -0.6000 C.ar 1 UNK 0.0039 10 C7 -1.5700 1.4660 0.1030 C.ar 1 UNK -0.0339 11 C8 -0.9190 2.8020 0.3660 C.3 1 UNK 0.0132 12 C9 0.3670 3.0220 -0.4310 C.3 1 UNK -0.0272 13 C10 -2.8530 1.2300 0.6230 C.ar 1 UNK -0.0579 14 C11 -3.4800 0.0030 0.4310 C.ar 1 UNK -0.0615 15 C12 -2.8320 -0.9970 -0.2840 C.ar 1 UNK -0.0613 16 C13 -1.5530 -0.7760 -0.8010 C.ar 1 UNK -0.0530 17 H 4.6961 -0.2317 0.0608 H 1 UNK 0.0238 18 H1 4.5217 1.3907 0.6857 H 1 UNK 0.0238 19 H2 3.9023 0.9936 -0.8992 H 1 UNK 0.0238 20 H3 2.9253 -0.0791 1.7127 H 1 UNK 0.0427 21 H4 0.9248 1.1461 1.4271 H 1 UNK 0.0821 22 H5 2.2851 2.2590 1.1960 H 1 UNK 0.0821 23 H6 2.0373 2.0512 -1.0754 H 1 UNK 0.2040 24 H7 0.2042 1.0471 -2.1900 H 1 UNK 0.0908 25 H8 2.1913 -0.2020 -2.0898 H 1 UNK 0.0401 26 H9 0.8500 -1.2936 -1.7455 H 1 UNK 0.0401 27 H10 -1.6136 3.5738 0.1076 H 1 UNK 0.0365 28 H11 -0.6542 2.8241 1.4025 H 1 UNK 0.0365 29 H12 0.1032 3.3206 -1.4240 H 1 UNK 0.0818 30 H13 0.9309 3.7728 0.0821 H 1 UNK 0.0818 31 H14 -3.3350 1.9734 1.1523 H 1 UNK 0.0620 32 H15 -4.4221 -0.1638 0.8178 H 1 UNK 0.0618 33 H16 -3.2971 -1.9060 -0.4336 H 1 UNK 0.0618 34 H17 -1.0873 -1.5230 -1.3396 H 1 UNK 0.0622 @BOND 1 8 7 1 2 8 3 1 3 7 9 1 4 7 6 1 5 16 9 ar 6 16 15 ar 7 9 10 ar 8 6 12 1 9 6 5 1 10 12 11 1 11 15 14 ar 12 3 2 2 13 3 4 1 14 1 4 1 15 10 11 1 16 10 13 ar 17 14 13 ar 18 4 5 1 19 1 17 1 20 1 18 1 21 1 19 1 22 4 20 1 23 5 21 1 24 5 22 1 25 6 23 1 26 7 24 1 27 8 25 1 28 8 26 1 29 11 27 1 30 11 28 1 31 12 29 1 32 12 30 1 33 13 31 1 34 14 32 1 35 15 33 1 36 16 34 1 @MOLECULE FDBF03196 38 40 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.0600 0.6280 0.0940 C.3 1 UNK -0.0508 2 O 2.1520 -2.0470 0.2630 O.2 1 UNK -0.2967 3 C1 2.0760 -0.8700 -0.0850 C.2 1 UNK 0.1469 4 C2 2.7190 0.2450 0.7140 C.3 1 UNK 0.0549 5 C3 1.7450 1.4250 0.7990 C.3 1 UNK -0.0218 6 N 1.2150 1.8270 -0.5150 N.4 1 UNK 0.2417 7 C4 0.4820 0.7350 -1.2050 C.3 1 UNK 0.0122 8 C5 1.4270 -0.4660 -1.3890 C.3 1 UNK 0.0537 9 C6 -0.8910 0.4450 -0.6000 C.ar 1 UNK 0.0074 10 C7 -1.5700 1.4660 0.1030 C.ar 1 UNK -0.0336 11 C8 -0.9190 2.8020 0.3660 C.3 1 UNK 0.0132 12 C9 0.3670 3.0220 -0.4310 C.3 1 UNK -0.0272 13 C10 -2.8530 1.2300 0.6230 C.ar 1 UNK -0.0545 14 C11 -3.4800 0.0030 0.4310 C.ar 1 UNK -0.0197 15 C12 -2.8320 -0.9970 -0.2840 C.ar 1 UNK 0.1206 16 C13 -1.5530 -0.7760 -0.8010 C.ar 1 UNK -0.0112 17 O1 -3.4370 -2.2010 -0.4920 O.3 1 UNK -0.4951 18 C14 -3.2160 -3.2150 0.4870 C.3 1 UNK 0.0788 19 H 4.6961 -0.2317 0.0608 H 1 UNK 0.0238 20 H1 4.5217 1.3907 0.6857 H 1 UNK 0.0238 21 H2 3.9023 0.9936 -0.8992 H 1 UNK 0.0238 22 H3 2.9253 -0.0791 1.7127 H 1 UNK 0.0427 23 H4 0.9248 1.1461 1.4271 H 1 UNK 0.0821 24 H5 2.2851 2.2590 1.1960 H 1 UNK 0.0821 25 H6 2.0373 2.0512 -1.0754 H 1 UNK 0.2040 26 H7 0.2042 1.0471 -2.1900 H 1 UNK 0.0908 27 H8 2.1913 -0.2020 -2.0898 H 1 UNK 0.0401 28 H9 0.8500 -1.2936 -1.7455 H 1 UNK 0.0401 29 H10 -1.6136 3.5738 0.1076 H 1 UNK 0.0365 30 H11 -0.6542 2.8241 1.4025 H 1 UNK 0.0365 31 H12 0.1032 3.3206 -1.4240 H 1 UNK 0.0818 32 H13 0.9309 3.7728 0.0821 H 1 UNK 0.0818 33 H14 -3.3350 1.9734 1.1523 H 1 UNK 0.0622 34 H15 -4.4221 -0.1638 0.8178 H 1 UNK 0.0654 35 H16 -1.0873 -1.5230 -1.3396 H 1 UNK 0.0659 36 H17 -3.7429 -4.1029 0.2061 H 1 UNK 0.0660 37 H18 -3.5702 -2.8759 1.4380 H 1 UNK 0.0660 38 H19 -2.1691 -3.4267 0.5512 H 1 UNK 0.0660 @BOND 1 8 7 1 2 8 3 1 3 7 9 1 4 7 6 1 5 16 9 ar 6 16 15 ar 7 9 10 ar 8 6 12 1 9 6 5 1 10 17 15 1 11 17 18 1 12 12 11 1 13 15 14 ar 14 3 2 2 15 3 4 1 16 1 4 1 17 10 11 1 18 10 13 ar 19 14 13 ar 20 4 5 1 21 1 19 1 22 1 20 1 23 1 21 1 24 4 22 1 25 5 23 1 26 5 24 1 27 6 25 1 28 7 26 1 29 8 27 1 30 8 28 1 31 11 29 1 32 11 30 1 33 12 31 1 34 12 32 1 35 13 33 1 36 14 34 1 37 16 35 1 38 18 36 1 39 18 37 1 40 18 38 1 @MOLECULE FDBF03197 38 40 0 0 0 SMALL GASTEIGER @ATOM 1 O -4.7280 -0.2000 0.9360 O.3 1 UNK -0.4951 2 C -5.8310 0.1440 0.0990 C.3 1 UNK 0.0788 3 C1 4.0600 0.6280 0.0940 C.3 1 UNK -0.0508 4 O1 2.1520 -2.0470 0.2630 O.2 1 UNK -0.2967 5 C2 2.0760 -0.8700 -0.0850 C.2 1 UNK 0.1469 6 C3 2.7190 0.2450 0.7140 C.3 1 UNK 0.0549 7 C4 1.7450 1.4250 0.7990 C.3 1 UNK -0.0218 8 N 1.2150 1.8270 -0.5150 N.4 1 UNK 0.2417 9 C5 0.4820 0.7350 -1.2050 C.3 1 UNK 0.0121 10 C6 1.4270 -0.4660 -1.3890 C.3 1 UNK 0.0537 11 C7 -0.8910 0.4450 -0.6000 C.ar 1 UNK 0.0042 12 C8 -1.5700 1.4660 0.1030 C.ar 1 UNK -0.0304 13 C9 -0.9190 2.8020 0.3660 C.3 1 UNK 0.0133 14 C10 0.3670 3.0220 -0.4310 C.3 1 UNK -0.0272 15 C11 -2.8530 1.2300 0.6230 C.ar 1 UNK -0.0161 16 C12 -3.4800 0.0030 0.4310 C.ar 1 UNK 0.1204 17 C13 -2.8320 -0.9970 -0.2840 C.ar 1 UNK -0.0195 18 C14 -1.5530 -0.7760 -0.8010 C.ar 1 UNK -0.0495 19 H -6.7466 -0.0632 0.6125 H 1 UNK 0.0660 20 H1 -5.7887 -0.4323 -0.8015 H 1 UNK 0.0660 21 H2 -5.7849 1.1856 -0.1417 H 1 UNK 0.0660 22 H3 4.6961 -0.2317 0.0608 H 1 UNK 0.0238 23 H4 4.5217 1.3907 0.6857 H 1 UNK 0.0238 24 H5 3.9023 0.9936 -0.8992 H 1 UNK 0.0238 25 H6 2.9253 -0.0791 1.7127 H 1 UNK 0.0427 26 H7 0.9248 1.1461 1.4271 H 1 UNK 0.0821 27 H8 2.2851 2.2590 1.1960 H 1 UNK 0.0821 28 H9 2.0373 2.0512 -1.0754 H 1 UNK 0.2040 29 H10 0.2042 1.0471 -2.1900 H 1 UNK 0.0908 30 H11 2.1913 -0.2020 -2.0898 H 1 UNK 0.0401 31 H12 0.8500 -1.2936 -1.7455 H 1 UNK 0.0401 32 H13 -1.6136 3.5738 0.1076 H 1 UNK 0.0365 33 H14 -0.6542 2.8241 1.4025 H 1 UNK 0.0365 34 H15 0.1032 3.3206 -1.4240 H 1 UNK 0.0818 35 H16 0.9309 3.7728 0.0821 H 1 UNK 0.0818 36 H17 -3.3350 1.9734 1.1523 H 1 UNK 0.0657 37 H18 -3.2971 -1.9060 -0.4336 H 1 UNK 0.0654 38 H19 -1.0873 -1.5230 -1.3396 H 1 UNK 0.0623 @BOND 1 10 9 1 2 10 5 1 3 9 11 1 4 9 8 1 5 18 11 ar 6 18 17 ar 7 11 12 ar 8 8 14 1 9 8 7 1 10 14 13 1 11 17 16 ar 12 5 4 2 13 5 6 1 14 3 6 1 15 2 1 1 16 12 13 1 17 12 15 ar 18 16 15 ar 19 16 1 1 20 6 7 1 21 2 19 1 22 2 20 1 23 2 21 1 24 3 22 1 25 3 23 1 26 3 24 1 27 6 25 1 28 7 26 1 29 7 27 1 30 8 28 1 31 9 29 1 32 10 30 1 33 10 31 1 34 13 32 1 35 13 33 1 36 14 34 1 37 14 35 1 38 15 36 1 39 17 37 1 40 18 38 1 @MOLECULE FDBF03198 31 33 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.1520 -2.0470 0.2630 O.2 1 UNK -0.2970 2 C 2.0760 -0.8700 -0.0850 C.2 1 UNK 0.1441 3 C1 2.7190 0.2450 0.7140 C.3 1 UNK 0.0462 4 C2 1.7450 1.4250 0.7990 C.3 1 UNK -0.0245 5 N 1.2150 1.8270 -0.5150 N.4 1 UNK 0.2415 6 C3 0.4820 0.7350 -1.2050 C.3 1 UNK 0.0120 7 C4 1.4270 -0.4660 -1.3890 C.3 1 UNK 0.0534 8 C5 -0.8910 0.4450 -0.6000 C.ar 1 UNK 0.0039 9 C6 -1.5700 1.4660 0.1030 C.ar 1 UNK -0.0339 10 C7 -0.9190 2.8020 0.3660 C.3 1 UNK 0.0132 11 C8 0.3670 3.0220 -0.4310 C.3 1 UNK -0.0272 12 C9 -2.8530 1.2300 0.6230 C.ar 1 UNK -0.0579 13 C10 -3.4800 0.0030 0.4310 C.ar 1 UNK -0.0615 14 C11 -2.8320 -0.9970 -0.2840 C.ar 1 UNK -0.0613 15 C12 -1.5530 -0.7760 -0.8010 C.ar 1 UNK -0.0530 16 H 3.6207 0.5585 0.2308 H 1 UNK 0.0394 17 H1 2.9507 -0.1036 1.6987 H 1 UNK 0.0394 18 H2 2.2569 2.2597 1.2305 H 1 UNK 0.0819 19 H3 0.9150 1.1135 1.3982 H 1 UNK 0.0819 20 H4 2.0373 2.0512 -1.0754 H 1 UNK 0.2040 21 H5 0.2042 1.0471 -2.1900 H 1 UNK 0.0908 22 H6 0.8658 -1.2942 -1.7685 H 1 UNK 0.0401 23 H7 2.1995 -0.1816 -2.0726 H 1 UNK 0.0401 24 H8 -0.6863 2.8659 1.4084 H 1 UNK 0.0365 25 H9 -1.6128 3.5560 0.0577 H 1 UNK 0.0365 26 H10 0.1032 3.3206 -1.4240 H 1 UNK 0.0818 27 H11 0.9309 3.7728 0.0821 H 1 UNK 0.0818 28 H12 -3.3350 1.9734 1.1523 H 1 UNK 0.0620 29 H13 -4.4221 -0.1638 0.8178 H 1 UNK 0.0618 30 H14 -3.2971 -1.9060 -0.4336 H 1 UNK 0.0618 31 H15 -1.0873 -1.5230 -1.3396 H 1 UNK 0.0622 @BOND 1 1 2 2 2 2 3 1 3 2 7 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 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 18 3 16 1 19 3 17 1 20 4 18 1 21 4 19 1 22 5 20 1 23 6 21 1 24 7 22 1 25 7 23 1 26 10 24 1 27 10 25 1 28 11 26 1 29 11 27 1 30 12 28 1 31 13 29 1 32 14 30 1 33 15 31 1 @MOLECULE FDBF03199 24 24 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.9090 1.5280 0.0790 C.ar 1 UNK -0.0616 2 C1 0.2000 0.9040 -0.9430 C.ar 1 UNK -0.0600 3 C2 -1.1620 0.6490 -0.7840 C.ar 1 UNK -0.0404 4 C3 -1.8090 1.0180 0.3950 C.ar 1 UNK 0.0348 5 C4 -1.0930 1.6430 1.4170 C.ar 1 UNK -0.0404 6 C5 0.2690 1.8980 1.2580 C.ar 1 UNK -0.0600 7 O -3.9410 0.2240 -1.5790 O.2 1 UNK -0.2525 8 C6 -4.0570 0.1470 -0.3540 C.2 1 UNK 0.3039 9 N -5.1230 -0.5600 0.2500 N.am 1 UNK -0.2994 10 N1 -3.1710 0.7620 0.5540 N.am 1 UNK -0.2695 11 C7 -5.2670 -0.6560 1.7010 C.3 1 UNK 0.0102 12 C8 -6.1020 0.4820 2.2520 C.3 1 UNK -0.0495 13 H 1.9166 1.7177 -0.0383 H 1 UNK 0.0618 14 H1 0.6800 0.6311 -1.8149 H 1 UNK 0.0618 15 H2 -1.6915 0.1868 -1.5396 H 1 UNK 0.0636 16 H3 -1.5710 1.9163 2.2898 H 1 UNK 0.0636 17 H4 0.8006 2.3597 2.0125 H 1 UNK 0.0618 18 H5 -5.7889 -1.0013 -0.3254 H 1 UNK 0.1502 19 H6 -3.5641 1.0475 1.4103 H 1 UNK 0.1564 20 H7 -4.2962 -0.6240 2.1497 H 1 UNK 0.0460 21 H8 -5.7617 -1.5769 1.9294 H 1 UNK 0.0460 22 H9 -5.6234 1.4138 2.0336 H 1 UNK 0.0245 23 H10 -6.2006 0.3714 3.3117 H 1 UNK 0.0245 24 H11 -7.0716 0.4644 1.7998 H 1 UNK 0.0245 @BOND 1 7 8 2 2 2 3 ar 3 2 1 ar 4 3 4 ar 5 8 9 am 6 8 10 am 7 1 6 ar 8 9 11 1 9 4 10 1 10 4 5 ar 11 6 5 ar 12 11 12 1 13 1 13 1 14 2 14 1 15 3 15 1 16 5 16 1 17 6 17 1 18 9 18 1 19 10 19 1 20 11 20 1 21 11 21 1 22 12 22 1 23 12 23 1 24 12 24 1 @MOLECULE FDBF03200 29 29 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.9090 1.5280 0.0790 C.ar 1 UNK -0.0512 2 C1 0.2000 0.9040 -0.9430 C.ar 1 UNK 0.0189 3 C2 -1.1620 0.6490 -0.7840 C.ar 1 UNK -0.0300 4 C3 -1.8090 1.0180 0.3950 C.ar 1 UNK 0.0354 5 C4 -1.0930 1.6430 1.4170 C.ar 1 UNK -0.0404 6 C5 0.2690 1.8980 1.2580 C.ar 1 UNK -0.0593 7 O -3.9410 0.2240 -1.5790 O.2 1 UNK -0.2525 8 C6 -4.0570 0.1470 -0.3540 C.2 1 UNK 0.3039 9 N -5.1230 -0.5600 0.2500 N.am 1 UNK -0.2994 10 N1 -3.1710 0.7620 0.5540 N.am 1 UNK -0.2695 11 O1 1.8340 1.1400 -2.6270 O.2 1 UNK -0.2924 12 C7 0.8560 0.5090 -2.1810 C.2 1 UNK 0.1602 13 C8 0.3540 -0.6980 -2.9640 C.3 1 UNK -0.0014 14 C9 -5.2670 -0.6560 1.7010 C.3 1 UNK 0.0102 15 C10 -6.1020 0.4820 2.2520 C.3 1 UNK -0.0495 16 H 1.9166 1.7177 -0.0383 H 1 UNK 0.0625 17 H1 -1.6915 0.1868 -1.5396 H 1 UNK 0.0643 18 H2 -1.5710 1.9163 2.2898 H 1 UNK 0.0636 19 H3 0.8006 2.3597 2.0125 H 1 UNK 0.0618 20 H4 -5.7889 -1.0013 -0.3254 H 1 UNK 0.1502 21 H5 -3.5641 1.0475 1.4103 H 1 UNK 0.1564 22 H6 0.9563 -0.8317 -3.8382 H 1 UNK 0.0309 23 H7 -0.6636 -0.5375 -3.2532 H 1 UNK 0.0309 24 H8 0.4168 -1.5724 -2.3505 H 1 UNK 0.0309 25 H9 -4.2962 -0.6240 2.1497 H 1 UNK 0.0460 26 H10 -5.7617 -1.5769 1.9294 H 1 UNK 0.0460 27 H11 -5.6234 1.4138 2.0336 H 1 UNK 0.0245 28 H12 -6.2006 0.3714 3.3117 H 1 UNK 0.0245 29 H13 -7.0716 0.4644 1.7998 H 1 UNK 0.0245 @BOND 1 13 12 1 2 11 12 2 3 12 2 1 4 7 8 2 5 2 3 ar 6 2 1 ar 7 3 4 ar 8 8 9 am 9 8 10 am 10 1 6 ar 11 9 14 1 12 4 10 1 13 4 5 ar 14 6 5 ar 15 14 15 1 16 1 16 1 17 3 17 1 18 5 18 1 19 6 19 1 20 9 20 1 21 10 21 1 22 13 22 1 23 13 23 1 24 13 24 1 25 14 25 1 26 14 26 1 27 15 27 1 28 15 28 1 29 15 29 1 @MOLECULE FDBF03201 28 28 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.9090 1.5280 0.0790 C.ar 1 UNK 0.1202 2 C1 0.2000 0.9040 -0.9430 C.ar 1 UNK -0.0182 3 C2 -1.1620 0.6490 -0.7840 C.ar 1 UNK -0.0370 4 C3 -1.8090 1.0180 0.3950 C.ar 1 UNK 0.0350 5 C4 -1.0930 1.6430 1.4170 C.ar 1 UNK -0.0370 6 C5 0.2690 1.8980 1.2580 C.ar 1 UNK -0.0182 7 C6 -5.2670 -0.6560 1.7010 C.3 1 UNK 0.0102 8 C7 -6.1020 0.4820 2.2520 C.3 1 UNK -0.0495 9 C8 3.0230 1.7880 1.1380 C.3 1 UNK 0.0788 10 O 2.2470 1.7860 -0.0560 O.3 1 UNK -0.4951 11 O1 -3.9410 0.2240 -1.5790 O.2 1 UNK -0.2525 12 C9 -4.0570 0.1470 -0.3540 C.2 1 UNK 0.3039 13 N -5.1230 -0.5600 0.2500 N.am 1 UNK -0.2994 14 N1 -3.1710 0.7620 0.5540 N.am 1 UNK -0.2695 15 H 0.6800 0.6311 -1.8149 H 1 UNK 0.0655 16 H1 -1.6915 0.1868 -1.5396 H 1 UNK 0.0637 17 H2 -1.5710 1.9163 2.2898 H 1 UNK 0.0637 18 H3 0.8006 2.3597 2.0125 H 1 UNK 0.0655 19 H4 -4.2962 -0.6240 2.1497 H 1 UNK 0.0460 20 H5 -5.7617 -1.5769 1.9294 H 1 UNK 0.0460 21 H6 -5.6234 1.4138 2.0336 H 1 UNK 0.0245 22 H7 -6.2006 0.3714 3.3117 H 1 UNK 0.0245 23 H8 -7.0716 0.4644 1.7998 H 1 UNK 0.0245 24 H9 4.0441 2.0006 0.8994 H 1 UNK 0.0660 25 H10 2.9587 0.8283 1.6068 H 1 UNK 0.0660 26 H11 2.6493 2.5365 1.8050 H 1 UNK 0.0660 27 H12 -5.7889 -1.0013 -0.3254 H 1 UNK 0.1502 28 H13 -3.5641 1.0475 1.4103 H 1 UNK 0.1564 @BOND 1 11 12 2 2 2 3 ar 3 2 1 ar 4 3 4 ar 5 12 13 am 6 12 14 am 7 10 1 1 8 10 9 1 9 1 6 ar 10 13 7 1 11 4 14 1 12 4 5 ar 13 6 5 ar 14 7 8 1 15 2 15 1 16 3 16 1 17 5 17 1 18 6 18 1 19 7 19 1 20 7 20 1 21 8 21 1 22 8 22 1 23 8 23 1 24 9 24 1 25 9 25 1 26 9 26 1 27 13 27 1 28 14 28 1 @MOLECULE FDBF03202 14 14 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.6920 -0.2720 0.5270 O.3 1 UNK -0.5055 2 C 2.3250 -0.2900 0.4350 C.ar 1 UNK 0.1342 3 C1 1.5900 0.8910 0.4560 C.ar 1 UNK 0.0931 4 C2 0.1990 0.8430 0.3600 C.ar 1 UNK -0.0408 5 C3 -0.4500 -0.3870 0.2420 C.ar 1 UNK -0.0603 6 C4 0.2920 -1.5670 0.2210 C.ar 1 UNK -0.0582 7 C5 1.6830 -1.5190 0.3180 C.ar 1 UNK -0.0189 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 0.1028 10 H 4.1732 -1.0758 0.5114 H 1 UNK 0.2922 11 H1 -0.3499 1.7167 0.3762 H 1 UNK 0.0631 12 H2 -1.4789 -0.4229 0.1703 H 1 UNK 0.0618 13 H3 -0.1878 -2.4765 0.1337 H 1 UNK 0.0619 14 H4 2.2337 -2.3917 0.3030 H 1 UNK 0.0654 @BOND 1 6 5 ar 2 6 7 ar 3 5 4 ar 4 7 2 ar 5 4 3 ar 6 2 3 ar 7 2 1 1 8 3 9 1 9 9 8 3 10 1 10 1 11 4 11 1 12 5 12 1 13 6 13 1 14 7 14 1 @MOLECULE FDBF03203 17 17 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.4160 -0.8310 -0.5610 C.3 1 UNK 0.0788 2 O 3.6920 -0.2720 0.5270 O.3 1 UNK -0.4938 3 C1 2.3250 -0.2900 0.4350 C.ar 1 UNK 0.1374 4 C2 1.5900 0.8910 0.4560 C.ar 1 UNK 0.0933 5 C3 0.1990 0.8430 0.3600 C.ar 1 UNK -0.0408 6 C4 -0.4500 -0.3870 0.2420 C.ar 1 UNK -0.0603 7 C5 0.2920 -1.5670 0.2210 C.ar 1 UNK -0.0582 8 C6 1.6830 -1.5190 0.3180 C.ar 1 UNK -0.0187 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 0.1028 11 H 5.4656 -0.7556 -0.3672 H 1 UNK 0.0660 12 H1 4.1797 -0.2979 -1.4581 H 1 UNK 0.0660 13 H2 4.1477 -1.8603 -0.6767 H 1 UNK 0.0660 14 H3 -0.3499 1.7167 0.3762 H 1 UNK 0.0632 15 H4 -1.4789 -0.4229 0.1703 H 1 UNK 0.0618 16 H5 -0.1878 -2.4765 0.1337 H 1 UNK 0.0619 17 H6 2.2337 -2.3917 0.3030 H 1 UNK 0.0654 @BOND 1 1 2 1 2 7 6 ar 3 7 8 ar 4 6 5 ar 5 8 3 ar 6 5 4 ar 7 3 4 ar 8 3 2 1 9 4 10 1 10 10 9 3 11 1 11 1 12 1 12 1 13 1 13 1 14 5 14 1 15 6 15 1 16 7 16 1 17 8 17 1 @MOLECULE FDBF03204 17 18 0 0 0 SMALL GASTEIGER @ATOM 1 O 4.4460 -4.6820 -0.8750 O.2 1 UNK -0.4629 2 C 5.2790 -3.5950 -0.9840 C.ar 1 UNK 0.0931 3 C1 4.6570 -2.3810 -0.6820 C.ar 1 UNK -0.0161 4 C2 3.3370 -2.7210 -0.4240 C.ar 1 UNK 0.0219 5 C3 3.2540 -4.1010 -0.5440 C.ar 1 UNK 0.1349 6 C4 2.0360 -4.7480 -0.3310 C.ar 1 UNK -0.0170 7 C5 0.9240 -3.9640 -0.0040 C.ar 1 UNK -0.0375 8 C6 1.0150 -2.5700 0.1130 C.ar 1 UNK 0.0253 9 C7 2.2390 -1.9250 -0.0970 C.ar 1 UNK -0.0303 10 N -0.0690 -1.8250 0.4280 N.pl3 1 UNK -0.3579 11 H 6.2700 -3.6682 -1.2625 H 1 UNK 0.1029 12 H1 5.0839 -1.4418 -0.6565 H 1 UNK 0.0655 13 H2 1.9577 -5.7738 -0.4122 H 1 UNK 0.0655 14 H3 0.0138 -4.4237 0.1551 H 1 UNK 0.0637 15 H4 2.3260 -0.9001 -0.0132 H 1 UNK 0.0643 16 H5 0.0118 -0.8469 0.5063 H 1 UNK 0.1423 17 H6 -0.9388 -2.2608 0.5790 H 1 UNK 0.1423 @BOND 1 2 1 ar 2 2 3 ar 3 1 5 ar 4 3 4 ar 5 5 4 ar 6 5 6 ar 7 4 9 ar 8 6 7 ar 9 9 8 ar 10 7 8 ar 11 8 10 1 12 2 11 1 13 3 12 1 14 6 13 1 15 7 14 1 16 9 15 1 17 10 16 1 18 10 17 1 @MOLECULE FDBF03205 23 24 0 0 0 SMALL GASTEIGER @ATOM 1 S -1.5030 -2.4650 0.6940 S.O2 1 UNK 0.0403 2 O -1.8400 -3.3490 -0.4050 O.2 1 UNK -0.1555 3 O1 -2.4160 -1.4020 1.0640 O.2 1 UNK -0.1555 4 C -1.1630 -3.4570 2.1580 C.3 1 UNK 0.0736 5 O2 4.4460 -4.6820 -0.8750 O.2 1 UNK -0.4629 6 C1 5.2790 -3.5950 -0.9840 C.ar 1 UNK 0.0931 7 C2 4.6570 -2.3810 -0.6820 C.ar 1 UNK -0.0161 8 C3 3.3370 -2.7210 -0.4240 C.ar 1 UNK 0.0219 9 C4 3.2540 -4.1010 -0.5440 C.ar 1 UNK 0.1349 10 C5 2.0360 -4.7480 -0.3310 C.ar 1 UNK -0.0170 11 C6 0.9240 -3.9640 -0.0040 C.ar 1 UNK -0.0358 12 C7 1.0150 -2.5700 0.1130 C.ar 1 UNK 0.0485 13 C8 2.2390 -1.9250 -0.0970 C.ar 1 UNK -0.0286 14 N -0.0690 -1.8250 0.4280 N.pl3 1 UNK -0.2209 15 H -0.4893 -4.2485 1.9039 H 1 UNK 0.0482 16 H1 -2.0773 -3.8718 2.5280 H 1 UNK 0.0482 17 H2 -0.7204 -2.8401 2.9120 H 1 UNK 0.0482 18 H3 6.2700 -3.6682 -1.2625 H 1 UNK 0.1029 19 H4 5.0839 -1.4418 -0.6565 H 1 UNK 0.0655 20 H5 1.9577 -5.7738 -0.4122 H 1 UNK 0.0655 21 H6 0.0138 -4.4237 0.1551 H 1 UNK 0.0638 22 H7 2.3260 -0.9001 -0.0132 H 1 UNK 0.0643 23 H8 0.0324 -0.8481 0.4956 H 1 UNK 0.1733 @BOND 1 6 5 ar 2 6 7 ar 3 5 9 ar 4 7 8 ar 5 9 8 ar 6 9 10 ar 7 8 13 ar 8 2 1 2 9 10 11 ar 10 13 12 ar 11 11 12 ar 12 12 14 1 13 14 1 1 14 1 3 2 15 1 4 1 16 4 15 1 17 4 16 1 18 4 17 1 19 6 18 1 20 7 19 1 21 10 20 1 22 11 21 1 23 13 22 1 24 14 23 1 @MOLECULE FDBF03206 20 21 0 0 0 SMALL GASTEIGER @ATOM 1 O 4.4460 -4.6820 -0.8750 O.2 1 UNK -0.4600 2 C 5.2790 -3.5950 -0.9840 C.ar 1 UNK 0.1033 3 C1 4.6570 -2.3810 -0.6820 C.ar 1 UNK -0.0131 4 C2 3.3370 -2.7210 -0.4240 C.ar 1 UNK 0.0221 5 C3 3.2540 -4.1010 -0.5440 C.ar 1 UNK 0.1353 6 C4 2.0360 -4.7480 -0.3310 C.ar 1 UNK -0.0170 7 C5 0.9240 -3.9640 -0.0040 C.ar 1 UNK -0.0375 8 C6 1.0150 -2.5700 0.1130 C.ar 1 UNK 0.0253 9 C7 2.2390 -1.9250 -0.0970 C.ar 1 UNK -0.0303 10 N -0.0690 -1.8250 0.4280 N.pl3 1 UNK -0.3579 11 C8 6.7320 -3.7450 -1.4190 C.3 1 UNK -0.0063 12 H 5.0839 -1.4418 -0.6565 H 1 UNK 0.0658 13 H1 1.9577 -5.7738 -0.4122 H 1 UNK 0.0655 14 H2 0.0138 -4.4237 0.1551 H 1 UNK 0.0637 15 H3 2.3260 -0.9001 -0.0132 H 1 UNK 0.0643 16 H4 0.0118 -0.8469 0.5063 H 1 UNK 0.1423 17 H5 -0.9388 -2.2608 0.5790 H 1 UNK 0.1423 18 H6 6.9494 -4.7793 -1.5860 H 1 UNK 0.0308 19 H7 7.3748 -3.3646 -0.6528 H 1 UNK 0.0308 20 H8 6.8919 -3.1964 -2.3236 H 1 UNK 0.0308 @BOND 1 11 2 1 2 2 1 ar 3 2 3 ar 4 1 5 ar 5 3 4 ar 6 5 4 ar 7 5 6 ar 8 4 9 ar 9 6 7 ar 10 9 8 ar 11 7 8 ar 12 8 10 1 13 3 12 1 14 6 13 1 15 7 14 1 16 9 15 1 17 10 16 1 18 10 17 1 19 11 18 1 20 11 19 1 21 11 20 1 @MOLECULE FDBF03207 19 20 0 0 0 SMALL GASTEIGER @ATOM 1 O 4.4460 -4.6820 -0.8750 O.2 1 UNK -0.4622 2 C 5.2790 -3.5950 -0.9840 C.ar 1 UNK 0.1033 3 C1 4.6570 -2.3810 -0.6820 C.ar 1 UNK 0.0597 4 C2 3.3370 -2.7210 -0.4240 C.ar 1 UNK 0.0321 5 C3 3.2540 -4.1010 -0.5440 C.ar 1 UNK 0.1356 6 C4 2.0360 -4.7480 -0.3310 C.ar 1 UNK -0.0170 7 C5 0.9240 -3.9640 -0.0040 C.ar 1 UNK -0.0375 8 C6 1.0150 -2.5700 0.1130 C.ar 1 UNK 0.0253 9 C7 2.2390 -1.9250 -0.0970 C.ar 1 UNK -0.0296 10 O1 4.4780 -0.0440 -0.8590 O.2 1 UNK -0.2956 11 C8 5.2280 -0.9810 -0.6400 C.2 1 UNK 0.1538 12 N -0.0690 -1.8250 0.4280 N.pl3 1 UNK -0.3579 13 H 6.2700 -3.6682 -1.2625 H 1 UNK 0.1037 14 H1 1.9577 -5.7738 -0.4122 H 1 UNK 0.0655 15 H2 0.0138 -4.4237 0.1551 H 1 UNK 0.0637 16 H3 2.3260 -0.9001 -0.0132 H 1 UNK 0.0643 17 H4 6.2262 -0.8225 -0.4315 H 1 UNK 0.1083 18 H5 0.0118 -0.8469 0.5063 H 1 UNK 0.1423 19 H6 -0.9388 -2.2608 0.5790 H 1 UNK 0.1423 @BOND 1 2 1 ar 2 2 3 ar 3 1 5 ar 4 10 11 2 5 3 11 1 6 3 4 ar 7 5 4 ar 8 5 6 ar 9 4 9 ar 10 6 7 ar 11 9 8 ar 12 7 8 ar 13 8 12 1 14 2 13 1 15 6 14 1 16 7 15 1 17 9 16 1 18 11 17 1 19 12 18 1 20 12 19 1 @MOLECULE FDBF03208 22 23 0 0 0 SMALL GASTEIGER @ATOM 1 O 4.4460 -4.6820 -0.8750 O.2 1 UNK -0.4593 2 C 5.2790 -3.5950 -0.9840 C.ar 1 UNK 0.1134 3 C1 4.6570 -2.3810 -0.6820 C.ar 1 UNK 0.0626 4 C2 3.3370 -2.7210 -0.4240 C.ar 1 UNK 0.0324 5 C3 3.2540 -4.1010 -0.5440 C.ar 1 UNK 0.1360 6 C4 2.0360 -4.7480 -0.3310 C.ar 1 UNK -0.0170 7 C5 0.9240 -3.9640 -0.0040 C.ar 1 UNK -0.0375 8 C6 1.0150 -2.5700 0.1130 C.ar 1 UNK 0.0253 9 C7 2.2390 -1.9250 -0.0970 C.ar 1 UNK -0.0296 10 O1 4.4780 -0.0440 -0.8590 O.2 1 UNK -0.2956 11 C8 5.2280 -0.9810 -0.6400 C.2 1 UNK 0.1541 12 N -0.0690 -1.8250 0.4280 N.pl3 1 UNK -0.3579 13 C9 6.7320 -3.7450 -1.4190 C.3 1 UNK -0.0056 14 H 1.9577 -5.7738 -0.4122 H 1 UNK 0.0655 15 H1 0.0138 -4.4237 0.1551 H 1 UNK 0.0637 16 H2 2.3260 -0.9001 -0.0132 H 1 UNK 0.0643 17 H3 6.2262 -0.8225 -0.4315 H 1 UNK 0.1083 18 H4 0.0118 -0.8469 0.5063 H 1 UNK 0.1423 19 H5 -0.9388 -2.2608 0.5790 H 1 UNK 0.1423 20 H6 6.9494 -4.7793 -1.5860 H 1 UNK 0.0308 21 H7 7.3748 -3.3646 -0.6528 H 1 UNK 0.0308 22 H8 6.8919 -3.1964 -2.3236 H 1 UNK 0.0308 @BOND 1 13 2 1 2 2 1 ar 3 2 3 ar 4 1 5 ar 5 10 11 2 6 3 11 1 7 3 4 ar 8 5 4 ar 9 5 6 ar 10 4 9 ar 11 6 7 ar 12 9 8 ar 13 7 8 ar 14 8 12 1 15 6 14 1 16 7 15 1 17 9 16 1 18 11 17 1 19 12 18 1 20 12 19 1 21 13 20 1 22 13 21 1 23 13 22 1 @MOLECULE FDBF03209 23 24 0 0 0 SMALL GASTEIGER @ATOM 1 O 4.4460 -4.6820 -0.8750 O.2 1 UNK -0.4597 2 C 5.2790 -3.5950 -0.9840 C.ar 1 UNK 0.1061 3 C1 4.6570 -2.3810 -0.6820 C.ar 1 UNK -0.0129 4 C2 3.3370 -2.7210 -0.4240 C.ar 1 UNK 0.0221 5 C3 3.2540 -4.1010 -0.5440 C.ar 1 UNK 0.1353 6 C4 2.0360 -4.7480 -0.3310 C.ar 1 UNK -0.0170 7 C5 0.9240 -3.9640 -0.0040 C.ar 1 UNK -0.0375 8 C6 1.0150 -2.5700 0.1130 C.ar 1 UNK 0.0253 9 C7 2.2390 -1.9250 -0.0970 C.ar 1 UNK -0.0303 10 C8 7.4680 -4.6680 -0.4300 C.3 1 UNK -0.0584 11 N -0.0690 -1.8250 0.4280 N.pl3 1 UNK -0.3579 12 C9 6.7320 -3.7450 -1.4190 C.3 1 UNK 0.0027 13 H 5.0839 -1.4418 -0.6565 H 1 UNK 0.0658 14 H1 1.9577 -5.7738 -0.4122 H 1 UNK 0.0655 15 H2 0.0138 -4.4237 0.1551 H 1 UNK 0.0637 16 H3 2.3260 -0.9001 -0.0132 H 1 UNK 0.0643 17 H4 8.4885 -4.7747 -0.7336 H 1 UNK 0.0234 18 H5 6.9965 -5.6285 -0.4201 H 1 UNK 0.0234 19 H6 7.4304 -4.2421 0.5509 H 1 UNK 0.0234 20 H7 0.0118 -0.8469 0.5063 H 1 UNK 0.1423 21 H8 -0.9388 -2.2608 0.5790 H 1 UNK 0.1423 22 H9 7.2029 -2.7842 -1.4290 H 1 UNK 0.0341 23 H10 6.7698 -4.1694 -2.4005 H 1 UNK 0.0341 @BOND 1 12 2 1 2 12 10 1 3 2 1 ar 4 2 3 ar 5 1 5 ar 6 3 4 ar 7 5 4 ar 8 5 6 ar 9 4 9 ar 10 6 7 ar 11 9 8 ar 12 7 8 ar 13 8 11 1 14 3 13 1 15 6 14 1 16 7 15 1 17 9 16 1 18 10 17 1 19 10 18 1 20 10 19 1 21 11 20 1 22 11 21 1 23 12 22 1 24 12 23 1 @MOLECULE FDBF03210 26 27 0 0 0 SMALL GASTEIGER @ATOM 1 S -1.5030 -2.4650 0.6940 S.O2 1 UNK 0.0403 2 O -1.8400 -3.3490 -0.4050 O.2 1 UNK -0.1555 3 O1 -2.4160 -1.4020 1.0640 O.2 1 UNK -0.1555 4 C -1.1630 -3.4570 2.1580 C.3 1 UNK 0.0736 5 O2 4.4460 -4.6820 -0.8750 O.2 1 UNK -0.4600 6 C1 5.2790 -3.5950 -0.9840 C.ar 1 UNK 0.1033 7 C2 4.6570 -2.3810 -0.6820 C.ar 1 UNK -0.0131 8 C3 3.3370 -2.7210 -0.4240 C.ar 1 UNK 0.0222 9 C4 3.2540 -4.1010 -0.5440 C.ar 1 UNK 0.1353 10 C5 2.0360 -4.7480 -0.3310 C.ar 1 UNK -0.0170 11 C6 0.9240 -3.9640 -0.0040 C.ar 1 UNK -0.0358 12 C7 1.0150 -2.5700 0.1130 C.ar 1 UNK 0.0485 13 C8 2.2390 -1.9250 -0.0970 C.ar 1 UNK -0.0286 14 N -0.0690 -1.8250 0.4280 N.pl3 1 UNK -0.2209 15 C9 6.7320 -3.7450 -1.4190 C.3 1 UNK -0.0063 16 H -0.4893 -4.2485 1.9039 H 1 UNK 0.0482 17 H1 -2.0773 -3.8718 2.5280 H 1 UNK 0.0482 18 H2 -0.7204 -2.8401 2.9120 H 1 UNK 0.0482 19 H3 5.0839 -1.4418 -0.6565 H 1 UNK 0.0658 20 H4 1.9577 -5.7738 -0.4122 H 1 UNK 0.0655 21 H5 0.0138 -4.4237 0.1551 H 1 UNK 0.0638 22 H6 2.3260 -0.9001 -0.0132 H 1 UNK 0.0643 23 H7 0.0324 -0.8481 0.4956 H 1 UNK 0.1733 24 H8 6.9494 -4.7793 -1.5860 H 1 UNK 0.0308 25 H9 7.3748 -3.3646 -0.6528 H 1 UNK 0.0308 26 H10 6.8919 -3.1964 -2.3236 H 1 UNK 0.0308 @BOND 1 15 6 1 2 6 5 ar 3 6 7 ar 4 5 9 ar 5 7 8 ar 6 9 8 ar 7 9 10 ar 8 8 13 ar 9 2 1 2 10 10 11 ar 11 13 12 ar 12 11 12 ar 13 12 14 1 14 14 1 1 15 1 3 2 16 1 4 1 17 4 16 1 18 4 17 1 19 4 18 1 20 7 19 1 21 10 20 1 22 11 21 1 23 13 22 1 24 14 23 1 25 15 24 1 26 15 25 1 27 15 26 1 @MOLECULE FDBF03211 25 26 0 0 0 SMALL GASTEIGER @ATOM 1 O 4.4460 -4.6820 -0.8750 O.2 1 UNK -0.4590 2 C 5.2790 -3.5950 -0.9840 C.ar 1 UNK 0.1162 3 C1 4.6570 -2.3810 -0.6820 C.ar 1 UNK 0.0628 4 C2 3.3370 -2.7210 -0.4240 C.ar 1 UNK 0.0324 5 C3 3.2540 -4.1010 -0.5440 C.ar 1 UNK 0.1360 6 C4 2.0360 -4.7480 -0.3310 C.ar 1 UNK -0.0170 7 C5 0.9240 -3.9640 -0.0040 C.ar 1 UNK -0.0375 8 C6 1.0150 -2.5700 0.1130 C.ar 1 UNK 0.0253 9 C7 2.2390 -1.9250 -0.0970 C.ar 1 UNK -0.0296 10 O1 4.4780 -0.0440 -0.8590 O.2 1 UNK -0.2956 11 C8 5.2280 -0.9810 -0.6400 C.2 1 UNK 0.1541 12 C9 7.4680 -4.6680 -0.4300 C.3 1 UNK -0.0584 13 N -0.0690 -1.8250 0.4280 N.pl3 1 UNK -0.3579 14 C10 6.7320 -3.7450 -1.4190 C.3 1 UNK 0.0034 15 H 1.9577 -5.7738 -0.4122 H 1 UNK 0.0655 16 H1 0.0138 -4.4237 0.1551 H 1 UNK 0.0637 17 H2 2.3260 -0.9001 -0.0132 H 1 UNK 0.0643 18 H3 6.2262 -0.8225 -0.4315 H 1 UNK 0.1083 19 H4 8.4885 -4.7747 -0.7336 H 1 UNK 0.0234 20 H5 6.9965 -5.6285 -0.4201 H 1 UNK 0.0234 21 H6 7.4304 -4.2421 0.5509 H 1 UNK 0.0234 22 H7 0.0118 -0.8469 0.5063 H 1 UNK 0.1423 23 H8 -0.9388 -2.2608 0.5790 H 1 UNK 0.1423 24 H9 7.2029 -2.7842 -1.4290 H 1 UNK 0.0341 25 H10 6.7698 -4.1694 -2.4005 H 1 UNK 0.0341 @BOND 1 14 2 1 2 14 12 1 3 2 1 ar 4 2 3 ar 5 1 5 ar 6 10 11 2 7 3 11 1 8 3 4 ar 9 5 4 ar 10 5 6 ar 11 4 9 ar 12 6 7 ar 13 9 8 ar 14 7 8 ar 15 8 13 1 16 6 15 1 17 7 16 1 18 9 17 1 19 11 18 1 20 12 19 1 21 12 20 1 22 12 21 1 23 13 22 1 24 13 23 1 25 14 24 1 26 14 25 1 @MOLECULE FDBF03212 29 30 0 0 0 SMALL GASTEIGER @ATOM 1 S -1.5030 -2.4650 0.6940 S.O2 1 UNK 0.0403 2 O -1.8400 -3.3490 -0.4050 O.2 1 UNK -0.1555 3 O1 -2.4160 -1.4020 1.0640 O.2 1 UNK -0.1555 4 C -1.1630 -3.4570 2.1580 C.3 1 UNK 0.0736 5 O2 4.4460 -4.6820 -0.8750 O.2 1 UNK -0.4597 6 C1 5.2790 -3.5950 -0.9840 C.ar 1 UNK 0.1061 7 C2 4.6570 -2.3810 -0.6820 C.ar 1 UNK -0.0129 8 C3 3.3370 -2.7210 -0.4240 C.ar 1 UNK 0.0222 9 C4 3.2540 -4.1010 -0.5440 C.ar 1 UNK 0.1353 10 C5 2.0360 -4.7480 -0.3310 C.ar 1 UNK -0.0170 11 C6 0.9240 -3.9640 -0.0040 C.ar 1 UNK -0.0358 12 C7 1.0150 -2.5700 0.1130 C.ar 1 UNK 0.0485 13 C8 2.2390 -1.9250 -0.0970 C.ar 1 UNK -0.0286 14 C9 7.4680 -4.6680 -0.4300 C.3 1 UNK -0.0584 15 N -0.0690 -1.8250 0.4280 N.pl3 1 UNK -0.2209 16 C10 6.7320 -3.7450 -1.4190 C.3 1 UNK 0.0027 17 H -0.4893 -4.2485 1.9039 H 1 UNK 0.0482 18 H1 -2.0773 -3.8718 2.5280 H 1 UNK 0.0482 19 H2 -0.7204 -2.8401 2.9120 H 1 UNK 0.0482 20 H3 5.0839 -1.4418 -0.6565 H 1 UNK 0.0658 21 H4 1.9577 -5.7738 -0.4122 H 1 UNK 0.0655 22 H5 0.0138 -4.4237 0.1551 H 1 UNK 0.0638 23 H6 2.3260 -0.9001 -0.0132 H 1 UNK 0.0643 24 H7 8.4885 -4.7747 -0.7336 H 1 UNK 0.0234 25 H8 6.9965 -5.6285 -0.4201 H 1 UNK 0.0234 26 H9 7.4304 -4.2421 0.5509 H 1 UNK 0.0234 27 H10 0.0324 -0.8481 0.4956 H 1 UNK 0.1733 28 H11 7.2029 -2.7842 -1.4290 H 1 UNK 0.0341 29 H12 6.7698 -4.1694 -2.4005 H 1 UNK 0.0341 @BOND 1 16 6 1 2 16 14 1 3 6 5 ar 4 6 7 ar 5 5 9 ar 6 7 8 ar 7 9 8 ar 8 9 10 ar 9 8 13 ar 10 2 1 2 11 10 11 ar 12 13 12 ar 13 11 12 ar 14 12 15 1 15 15 1 1 16 1 3 2 17 1 4 1 18 4 17 1 19 4 18 1 20 4 19 1 21 7 20 1 22 10 21 1 23 11 22 1 24 13 23 1 25 14 24 1 26 14 25 1 27 14 26 1 28 15 27 1 29 16 28 1 30 16 29 1 @MOLECULE FDBF03213 24 25 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.4780 1.9890 0.9200 C.3 1 UNK 0.0811 2 O 2.1730 2.8750 1.7970 O.3 1 UNK -0.3914 3 F 7.9390 -1.5300 -1.4080 F 1 UNK -0.2055 4 C1 6.8230 -1.0120 -0.8770 C.ar 1 UNK 0.1239 5 C2 6.1620 0.0320 -1.5250 C.ar 1 UNK -0.0198 6 C3 4.9980 0.5850 -0.9750 C.ar 1 UNK -0.0029 7 C4 4.2970 1.7100 -1.6810 C.3 1 UNK -0.0207 8 C5 3.3170 2.4000 -0.7420 C.3 1 UNK -0.0095 9 C6 2.5120 1.3400 0.0080 C.3 1 UNK 0.1234 10 O1 3.3600 0.5290 0.8350 O.3 1 UNK -0.4863 11 C7 4.4910 0.0570 0.2200 C.ar 1 UNK 0.1243 12 C8 5.1620 -0.9800 0.8740 C.ar 1 UNK -0.0169 13 C9 6.3250 -1.5150 0.3230 C.ar 1 UNK -0.0230 14 H 0.9694 1.2380 1.4877 H 1 UNK 0.0594 15 H1 0.7511 2.5230 0.3444 H 1 UNK 0.0594 16 H2 2.8269 2.3750 2.3102 H 1 UNK 0.2096 17 H3 6.5329 0.3993 -2.4153 H 1 UNK 0.0650 18 H4 3.7633 1.3197 -2.5222 H 1 UNK 0.0315 19 H5 5.0260 2.4229 -2.0053 H 1 UNK 0.0315 20 H6 2.6535 3.0193 -1.3087 H 1 UNK 0.0305 21 H7 3.8540 3.0062 -0.0427 H 1 UNK 0.0305 22 H8 2.0345 0.7367 -0.7355 H 1 UNK 0.0756 23 H9 4.7961 -1.3497 1.7653 H 1 UNK 0.0655 24 H10 6.8174 -2.2839 0.8040 H 1 UNK 0.0647 @BOND 1 7 6 1 2 7 8 1 3 5 6 ar 4 5 4 ar 5 3 4 1 6 6 11 ar 7 4 13 ar 8 8 9 1 9 9 10 1 10 9 1 1 11 11 10 1 12 11 12 ar 13 13 12 ar 14 1 2 1 15 1 14 1 16 1 15 1 17 2 16 1 18 5 17 1 19 7 18 1 20 7 19 1 21 8 20 1 22 8 21 1 23 9 22 1 24 12 23 1 25 13 24 1 @MOLECULE FDBF03214 27 28 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.6990 0.9760 1.7610 C.3 1 UNK -0.0355 2 C1 1.4780 1.9890 0.9200 C.3 1 UNK 0.0892 3 O 2.1730 2.8750 1.7970 O.3 1 UNK -0.3884 4 F 7.9390 -1.5300 -1.4080 F 1 UNK -0.2055 5 C2 6.8230 -1.0120 -0.8770 C.ar 1 UNK 0.1239 6 C3 6.1620 0.0320 -1.5250 C.ar 1 UNK -0.0198 7 C4 4.9980 0.5850 -0.9750 C.ar 1 UNK -0.0029 8 C5 4.2970 1.7100 -1.6810 C.3 1 UNK -0.0207 9 C6 3.3170 2.4000 -0.7420 C.3 1 UNK -0.0092 10 C7 2.5120 1.3400 0.0080 C.3 1 UNK 0.1259 11 O1 3.3600 0.5290 0.8350 O.3 1 UNK -0.4860 12 C8 4.4910 0.0570 0.2200 C.ar 1 UNK 0.1244 13 C9 5.1620 -0.9800 0.8740 C.ar 1 UNK -0.0169 14 C10 6.3250 -1.5150 0.3230 C.ar 1 UNK -0.0230 15 H 0.1729 0.3051 1.1144 H 1 UNK 0.0256 16 H1 -0.0006 1.4928 2.3843 H 1 UNK 0.0256 17 H2 1.3798 0.4216 2.3726 H 1 UNK 0.0256 18 H3 0.7647 2.4969 0.3051 H 1 UNK 0.0627 19 H4 2.8058 2.3703 2.3316 H 1 UNK 0.2099 20 H5 6.5329 0.3993 -2.4153 H 1 UNK 0.0650 21 H6 3.7633 1.3197 -2.5222 H 1 UNK 0.0315 22 H7 5.0260 2.4229 -2.0053 H 1 UNK 0.0315 23 H8 2.6535 3.0193 -1.3087 H 1 UNK 0.0305 24 H9 3.8540 3.0062 -0.0427 H 1 UNK 0.0305 25 H10 2.0345 0.7367 -0.7355 H 1 UNK 0.0759 26 H11 4.7961 -1.3497 1.7653 H 1 UNK 0.0655 27 H12 6.8174 -2.2839 0.8040 H 1 UNK 0.0647 @BOND 1 8 7 1 2 8 9 1 3 6 7 ar 4 6 5 ar 5 4 5 1 6 7 12 ar 7 5 14 ar 8 9 10 1 9 10 11 1 10 10 2 1 11 12 11 1 12 12 13 ar 13 14 13 ar 14 2 1 1 15 2 3 1 16 1 15 1 17 1 16 1 18 1 17 1 19 2 18 1 20 3 19 1 21 6 20 1 22 8 21 1 23 8 22 1 24 9 23 1 25 9 24 1 26 10 25 1 27 13 26 1 28 14 27 1 @MOLECULE FDBF03216 33 34 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.6990 -0.9760 1.7610 C.3 1 UNK -0.0448 2 C1 0.6990 0.9760 1.7610 C.3 1 UNK -0.0037 3 C2 1.4780 1.9890 0.9200 C.3 1 UNK 0.1313 4 O 2.1730 2.8750 1.7970 O.3 1 UNK -0.3828 5 N 0.0000 -0.0000 0.9360 N.4 1 UNK 0.2267 6 F 7.9390 -1.5300 -1.4080 F 1 UNK -0.2055 7 C3 6.8230 -1.0120 -0.8770 C.ar 1 UNK 0.1239 8 C4 6.1620 0.0320 -1.5250 C.ar 1 UNK -0.0198 9 C5 4.9980 0.5850 -0.9750 C.ar 1 UNK -0.0029 10 C6 4.2970 1.7100 -1.6810 C.3 1 UNK -0.0207 11 C7 3.3170 2.4000 -0.7420 C.3 1 UNK -0.0090 12 C8 2.5120 1.3400 0.0080 C.3 1 UNK 0.1312 13 O1 3.3600 0.5290 0.8350 O.3 1 UNK -0.4858 14 C9 4.4910 0.0570 0.2200 C.ar 1 UNK 0.1244 15 C10 5.1620 -0.9800 0.8740 C.ar 1 UNK -0.0169 16 C11 6.3250 -1.5150 0.3230 C.ar 1 UNK -0.0230 17 H -1.2028 -1.6795 1.1316 H 1 UNK 0.0777 18 H1 -1.4141 -0.4740 2.3787 H 1 UNK 0.0777 19 H2 0.0065 -1.4914 2.3787 H 1 UNK 0.0777 20 H3 -0.0183 1.5011 2.3564 H 1 UNK 0.0840 21 H4 1.4000 0.4479 2.3730 H 1 UNK 0.0840 22 H5 0.7647 2.4969 0.3051 H 1 UNK 0.0684 23 H6 2.8058 2.3703 2.3316 H 1 UNK 0.2102 24 H7 -0.6771 0.4849 0.3471 H 1 UNK 0.2012 25 H8 0.6857 -0.4911 0.3623 H 1 UNK 0.2012 26 H9 6.5329 0.3993 -2.4153 H 1 UNK 0.0650 27 H10 3.7633 1.3197 -2.5222 H 1 UNK 0.0315 28 H11 5.0260 2.4229 -2.0053 H 1 UNK 0.0315 29 H12 2.6535 3.0193 -1.3087 H 1 UNK 0.0305 30 H13 3.8540 3.0062 -0.0427 H 1 UNK 0.0305 31 H14 2.0345 0.7367 -0.7355 H 1 UNK 0.0761 32 H15 4.7961 -1.3497 1.7653 H 1 UNK 0.0655 33 H16 6.8174 -2.2839 0.8040 H 1 UNK 0.0647 @BOND 1 10 9 1 2 10 11 1 3 8 9 ar 4 8 7 ar 5 6 7 1 6 9 14 ar 7 7 16 ar 8 11 12 1 9 12 13 1 10 12 3 1 11 14 13 1 12 14 15 ar 13 16 15 ar 14 3 2 1 15 3 4 1 16 5 1 1 17 5 2 1 18 1 17 1 19 1 18 1 20 1 19 1 21 2 20 1 22 2 21 1 23 3 22 1 24 4 23 1 25 5 24 1 26 5 25 1 27 8 26 1 28 10 27 1 29 10 28 1 30 11 29 1 31 11 30 1 32 12 31 1 33 15 32 1 34 16 33 1 @MOLECULE FDBF03217 22 23 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.2240 0.1660 0.3870 C.ar 1 UNK 0.0475 2 C1 1.8520 -0.0860 0.4060 C.ar 1 UNK -0.0378 3 C2 1.3930 -1.3590 0.1140 C.ar 1 UNK -0.0598 4 C3 2.2660 -2.3880 -0.1970 C.ar 1 UNK -0.0616 5 C4 3.6380 -2.1370 -0.2150 C.ar 1 UNK -0.0598 6 C5 4.1170 -0.8600 0.0770 C.ar 1 UNK -0.0378 7 N 3.6990 1.4310 0.6780 N.ar 1 UNK -0.3056 8 C6 2.9470 2.5330 0.9990 C.ar 1 UNK 0.0322 9 C7 3.8590 3.5430 1.2000 C.ar 1 UNK 0.0563 10 N1 5.1430 3.0960 1.0120 N.ar 1 UNK -0.2406 11 C8 5.0130 1.8250 0.7000 C.ar 1 UNK 0.1007 12 C9 3.6000 4.9430 1.5670 C.3 1 UNK -0.0209 13 H 1.1863 0.6685 0.6353 H 1 UNK 0.0638 14 H1 0.3780 -1.5452 0.1284 H 1 UNK 0.0618 15 H2 1.9054 -3.3305 -0.4131 H 1 UNK 0.0618 16 H3 4.2985 -2.8960 -0.4443 H 1 UNK 0.0618 17 H4 5.1320 -0.6741 0.0637 H 1 UNK 0.0638 18 H5 1.9194 2.5914 1.0735 H 1 UNK 0.0831 19 H6 5.8064 1.1975 0.4957 H 1 UNK 0.1032 20 H7 2.5458 5.0962 1.6676 H 1 UNK 0.0293 21 H8 3.9830 5.5884 0.8043 H 1 UNK 0.0293 22 H9 4.0827 5.1633 2.4962 H 1 UNK 0.0293 @BOND 1 5 4 ar 2 5 6 ar 3 4 3 ar 4 6 1 ar 5 3 2 ar 6 1 2 ar 7 1 7 1 8 7 11 ar 9 7 8 ar 10 11 10 ar 11 8 9 ar 12 10 9 ar 13 9 12 1 14 2 13 1 15 3 14 1 16 4 15 1 17 5 16 1 18 6 17 1 19 8 18 1 20 11 19 1 21 12 20 1 22 12 21 1 23 12 22 1 @MOLECULE FDBF03218 26 27 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.2240 0.1660 0.3870 C.ar 1 UNK 0.0492 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 0.0351 4 C3 2.2660 -2.3880 -0.1970 C.ar 1 UNK -0.0404 5 C4 3.6380 -2.1370 -0.2150 C.ar 1 UNK -0.0581 6 C5 4.1170 -0.8600 0.0770 C.ar 1 UNK -0.0377 7 O -0.1060 -3.8750 0.7520 O.2 1 UNK -0.2792 8 C6 -0.6630 -2.8110 0.4380 C.2 1 UNK 0.2041 9 N 0.0000 -1.6150 0.1320 N.am 1 UNK -0.2880 10 N1 3.6990 1.4310 0.6780 N.ar 1 UNK -0.3055 11 C7 2.9470 2.5330 0.9990 C.ar 1 UNK 0.0322 12 C8 3.8590 3.5430 1.2000 C.ar 1 UNK 0.0563 13 N2 5.1430 3.0960 1.0120 N.ar 1 UNK -0.2406 14 C9 5.0130 1.8250 0.7000 C.ar 1 UNK 0.1007 15 C10 3.6000 4.9430 1.5670 C.3 1 UNK -0.0209 16 H 1.1863 0.6685 0.6353 H 1 UNK 0.0657 17 H1 1.9054 -3.3305 -0.4131 H 1 UNK 0.0636 18 H2 4.2985 -2.8960 -0.4443 H 1 UNK 0.0619 19 H3 5.1320 -0.6741 0.0637 H 1 UNK 0.0638 20 H4 -1.6943 -2.8069 0.3993 H 1 UNK 0.1255 21 H5 -0.5781 -0.8529 -0.1010 H 1 UNK 0.1545 22 H6 1.9194 2.5914 1.0735 H 1 UNK 0.0831 23 H7 5.8064 1.1975 0.4957 H 1 UNK 0.1032 24 H8 2.5458 5.0962 1.6676 H 1 UNK 0.0293 25 H9 3.9830 5.5884 0.8043 H 1 UNK 0.0293 26 H10 4.0827 5.1633 2.4962 H 1 UNK 0.0293 @BOND 1 5 4 ar 2 5 6 ar 3 4 3 ar 4 6 1 ar 5 3 9 1 6 3 2 ar 7 9 8 am 8 1 2 ar 9 1 10 1 10 8 7 2 11 10 14 ar 12 10 11 ar 13 14 13 ar 14 11 12 ar 15 13 12 ar 16 12 15 1 17 2 16 1 18 4 17 1 19 5 18 1 20 6 19 1 21 8 20 1 22 9 21 1 23 11 22 1 24 14 23 1 25 15 24 1 26 15 25 1 27 15 26 1 @MOLECULE FDBF03219 25 26 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.2240 0.1660 0.3870 C.ar 1 UNK 0.0480 2 C1 1.8520 -0.0860 0.4060 C.ar 1 UNK -0.0378 3 C2 1.3930 -1.3590 0.1140 C.ar 1 UNK -0.0593 4 C3 2.2660 -2.3880 -0.1970 C.ar 1 UNK -0.0500 5 C4 3.6380 -2.1370 -0.2150 C.ar 1 UNK 0.0568 6 C5 4.1170 -0.8600 0.0770 C.ar 1 UNK -0.0262 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 0.4175 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 -0.3056 12 C7 2.9470 2.5330 0.9990 C.ar 1 UNK 0.0322 13 C8 3.8590 3.5430 1.2000 C.ar 1 UNK 0.0563 14 N1 5.1430 3.0960 1.0120 N.ar 1 UNK -0.2406 15 C9 5.0130 1.8250 0.7000 C.ar 1 UNK 0.1007 16 C10 3.6000 4.9430 1.5670 C.3 1 UNK -0.0209 17 H 1.1863 0.6685 0.6353 H 1 UNK 0.0638 18 H1 0.3780 -1.5452 0.1284 H 1 UNK 0.0618 19 H2 1.9054 -3.3305 -0.4131 H 1 UNK 0.0623 20 H3 5.1320 -0.6741 0.0637 H 1 UNK 0.0644 21 H4 1.9194 2.5914 1.0735 H 1 UNK 0.0831 22 H5 5.8064 1.1975 0.4957 H 1 UNK 0.1032 23 H6 2.5458 5.0962 1.6676 H 1 UNK 0.0293 24 H7 3.9830 5.5884 0.8043 H 1 UNK 0.0293 25 H8 4.0827 5.1633 2.4962 H 1 UNK 0.0293 @BOND 1 10 8 1 2 8 7 1 3 8 5 1 4 8 9 1 5 5 4 ar 6 5 6 ar 7 4 3 ar 8 6 1 ar 9 3 2 ar 10 1 2 ar 11 1 11 1 12 11 15 ar 13 11 12 ar 14 15 14 ar 15 12 13 ar 16 14 13 ar 17 13 16 1 18 2 17 1 19 3 18 1 20 4 19 1 21 6 20 1 22 12 21 1 23 15 22 1 24 16 23 1 25 16 24 1 26 16 25 1 @MOLECULE FDBF03220 31 32 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.2240 0.1660 0.3870 C.ar 1 UNK -0.0600 2 C1 1.8520 -0.0860 0.4060 C.ar 1 UNK -0.0405 3 C2 1.3930 -1.3590 0.1140 C.ar 1 UNK 0.0337 4 C3 2.2660 -2.3880 -0.1970 C.ar 1 UNK -0.0405 5 C4 3.6380 -2.1370 -0.2150 C.ar 1 UNK -0.0600 6 C5 4.1170 -0.8600 0.0770 C.ar 1 UNK -0.0616 7 C6 -2.1140 -2.7740 0.3440 C.ar 1 UNK 0.0388 8 C7 -2.7950 -1.5710 0.5310 C.ar 1 UNK -0.0287 9 C8 -4.1870 -1.5360 0.4420 C.ar 1 UNK 0.0282 10 C9 -4.8970 -2.7040 0.1650 C.ar 1 UNK -0.0298 11 C10 -4.2160 -3.9070 -0.0220 C.ar 1 UNK -0.0564 12 C11 -2.8250 -3.9420 0.0670 C.ar 1 UNK -0.0493 13 C12 -6.3880 -2.6950 0.0630 C.3 1 UNK -0.0380 14 O -0.1060 -3.8750 0.7520 O.2 1 UNK -0.2699 15 C13 -0.6630 -2.8110 0.4380 C.2 1 UNK 0.2483 16 N 0.0000 -1.6150 0.1320 N.am 1 UNK -0.2815 17 N1 -4.8600 -0.3090 0.6330 N.pl3 1 UNK -0.3577 18 H 3.5782 1.1111 0.6022 H 1 UNK 0.0618 19 H1 1.1863 0.6685 0.6353 H 1 UNK 0.0636 20 H2 1.9054 -3.3305 -0.4131 H 1 UNK 0.0636 21 H3 4.2985 -2.8960 -0.4443 H 1 UNK 0.0618 22 H4 5.1320 -0.6741 0.0637 H 1 UNK 0.0618 23 H5 -2.2692 -0.7068 0.7352 H 1 UNK 0.0643 24 H6 -4.7418 -4.7712 -0.2262 H 1 UNK 0.0621 25 H7 -2.3213 -4.8319 -0.0720 H 1 UNK 0.0625 26 H8 -6.7366 -3.6831 -0.1538 H 1 UNK 0.0278 27 H9 -6.6879 -2.0310 -0.7206 H 1 UNK 0.0278 28 H10 -6.8070 -2.3644 0.9904 H 1 UNK 0.0278 29 H11 -0.5781 -0.8529 -0.1010 H 1 UNK 0.1551 30 H12 -5.8419 -0.2716 0.5727 H 1 UNK 0.1423 31 H13 -4.3472 0.5088 0.8264 H 1 UNK 0.1423 @BOND 1 5 4 ar 2 5 6 ar 3 4 3 ar 4 11 12 ar 5 11 10 ar 6 13 10 1 7 12 7 ar 8 6 1 ar 9 3 16 1 10 3 2 ar 11 16 15 am 12 10 9 ar 13 7 15 1 14 7 8 ar 15 1 2 ar 16 15 14 2 17 9 8 ar 18 9 17 1 19 1 18 1 20 2 19 1 21 4 20 1 22 5 21 1 23 6 22 1 24 8 23 1 25 11 24 1 26 12 25 1 27 13 26 1 28 13 27 1 29 13 28 1 30 16 29 1 31 17 30 1 32 17 31 1 @MOLECULE FDBF03221 29 30 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.2240 0.1660 0.3870 C.ar 1 UNK 0.0497 2 C1 1.8520 -0.0860 0.4060 C.ar 1 UNK -0.0165 3 C2 1.3930 -1.3590 0.1140 C.ar 1 UNK 0.0357 4 C3 2.2660 -2.3880 -0.1970 C.ar 1 UNK -0.0287 5 C4 3.6380 -2.1370 -0.2150 C.ar 1 UNK 0.0585 6 C5 4.1170 -0.8600 0.0770 C.ar 1 UNK -0.0261 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 0.4175 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 -0.2792 12 C7 -0.6630 -2.8110 0.4380 C.2 1 UNK 0.2041 13 N 0.0000 -1.6150 0.1320 N.am 1 UNK -0.2880 14 N1 3.6990 1.4310 0.6780 N.ar 1 UNK -0.3055 15 C8 2.9470 2.5330 0.9990 C.ar 1 UNK 0.0322 16 C9 3.8590 3.5430 1.2000 C.ar 1 UNK 0.0563 17 N2 5.1430 3.0960 1.0120 N.ar 1 UNK -0.2406 18 C10 5.0130 1.8250 0.7000 C.ar 1 UNK 0.1007 19 C11 3.6000 4.9430 1.5670 C.3 1 UNK -0.0209 20 H 1.1863 0.6685 0.6353 H 1 UNK 0.0657 21 H1 1.9054 -3.3305 -0.4131 H 1 UNK 0.0642 22 H2 5.1320 -0.6741 0.0637 H 1 UNK 0.0644 23 H3 -1.6943 -2.8069 0.3993 H 1 UNK 0.1255 24 H4 -0.5781 -0.8529 -0.1010 H 1 UNK 0.1545 25 H5 1.9194 2.5914 1.0735 H 1 UNK 0.0831 26 H6 5.8064 1.1975 0.4957 H 1 UNK 0.1032 27 H7 2.5458 5.0962 1.6676 H 1 UNK 0.0293 28 H8 3.9830 5.5884 0.8043 H 1 UNK 0.0293 29 H9 4.0827 5.1633 2.4962 H 1 UNK 0.0293 @BOND 1 10 8 1 2 8 7 1 3 8 5 1 4 8 9 1 5 5 4 ar 6 5 6 ar 7 4 3 ar 8 6 1 ar 9 3 13 1 10 3 2 ar 11 13 12 am 12 1 2 ar 13 1 14 1 14 12 11 2 15 14 18 ar 16 14 15 ar 17 18 17 ar 18 15 16 ar 19 17 16 ar 20 16 19 1 21 2 20 1 22 4 21 1 23 6 22 1 24 12 23 1 25 13 24 1 26 15 25 1 27 18 26 1 28 19 27 1 29 19 28 1 30 19 29 1 @MOLECULE FDBF03222 39 41 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.2240 0.1660 0.3870 C.ar 1 UNK 0.0492 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 0.0356 4 C3 2.2660 -2.3880 -0.1970 C.ar 1 UNK -0.0403 5 C4 3.6380 -2.1370 -0.2150 C.ar 1 UNK -0.0581 6 C5 4.1170 -0.8600 0.0770 C.ar 1 UNK -0.0377 7 C6 -2.1140 -2.7740 0.3440 C.ar 1 UNK 0.0370 8 C7 -2.7950 -1.5710 0.5310 C.ar 1 UNK -0.0494 9 C8 -4.1870 -1.5360 0.4420 C.ar 1 UNK -0.0581 10 C9 -4.8970 -2.7040 0.1650 C.ar 1 UNK -0.0504 11 C10 -4.2160 -3.9070 -0.0220 C.ar 1 UNK -0.0581 12 C11 -2.8250 -3.9420 0.0670 C.ar 1 UNK -0.0494 13 C12 -6.3880 -2.6950 0.0630 C.3 1 UNK -0.0397 14 O -0.1060 -3.8750 0.7520 O.2 1 UNK -0.2699 15 C13 -0.6630 -2.8110 0.4380 C.2 1 UNK 0.2483 16 N 0.0000 -1.6150 0.1320 N.am 1 UNK -0.2814 17 N1 3.6990 1.4310 0.6780 N.ar 1 UNK -0.3055 18 C14 2.9470 2.5330 0.9990 C.ar 1 UNK 0.0322 19 C15 3.8590 3.5430 1.2000 C.ar 1 UNK 0.0563 20 N2 5.1430 3.0960 1.0120 N.ar 1 UNK -0.2406 21 C16 5.0130 1.8250 0.7000 C.ar 1 UNK 0.1007 22 C17 3.6000 4.9430 1.5670 C.3 1 UNK -0.0209 23 H 1.1863 0.6685 0.6353 H 1 UNK 0.0657 24 H1 1.9054 -3.3305 -0.4131 H 1 UNK 0.0636 25 H2 4.2985 -2.8960 -0.4443 H 1 UNK 0.0619 26 H3 5.1320 -0.6741 0.0637 H 1 UNK 0.0638 27 H4 -2.2692 -0.7068 0.7352 H 1 UNK 0.0625 28 H5 -4.6910 -0.6462 0.5811 H 1 UNK 0.0620 29 H6 -4.7418 -4.7712 -0.2262 H 1 UNK 0.0620 30 H7 -2.3213 -4.8319 -0.0720 H 1 UNK 0.0625 31 H8 -6.7366 -3.6831 -0.1538 H 1 UNK 0.0278 32 H9 -6.6879 -2.0310 -0.7206 H 1 UNK 0.0278 33 H10 -6.8070 -2.3644 0.9904 H 1 UNK 0.0278 34 H11 -0.5781 -0.8529 -0.1010 H 1 UNK 0.1551 35 H12 1.9194 2.5914 1.0735 H 1 UNK 0.0831 36 H13 5.8064 1.1975 0.4957 H 1 UNK 0.1032 37 H14 2.5458 5.0962 1.6676 H 1 UNK 0.0293 38 H15 3.9830 5.5884 0.8043 H 1 UNK 0.0293 39 H16 4.0827 5.1633 2.4962 H 1 UNK 0.0293 @BOND 1 5 4 ar 2 5 6 ar 3 4 3 ar 4 11 12 ar 5 11 10 ar 6 13 10 1 7 12 7 ar 8 6 1 ar 9 3 16 1 10 3 2 ar 11 16 15 am 12 10 9 ar 13 7 15 1 14 7 8 ar 15 1 2 ar 16 1 17 1 17 15 14 2 18 9 8 ar 19 17 21 ar 20 17 18 ar 21 21 20 ar 22 18 19 ar 23 20 19 ar 24 19 22 1 25 2 23 1 26 4 24 1 27 5 25 1 28 6 26 1 29 8 27 1 30 9 28 1 31 11 29 1 32 12 30 1 33 13 31 1 34 13 32 1 35 13 33 1 36 16 34 1 37 18 35 1 38 21 36 1 39 22 37 1 40 22 38 1 41 22 39 1 @MOLECULE FDBF03224 20 20 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.6390 -0.1390 -0.2650 C.3 1 UNK 0.0124 2 O 2.1720 -1.9600 -0.2270 O.2 1 UNK -0.2759 3 C1 2.0230 -0.7380 -0.2750 C.2 1 UNK 0.2135 4 N 3.0670 0.1720 -0.3340 N.am 1 UNK -0.2859 5 C2 4.4660 -0.2420 -0.4570 C.3 1 UNK 0.1129 6 C3 5.1840 1.0270 -0.9200 C.3 1 UNK -0.0196 7 C4 4.3630 2.1480 -0.2890 C.3 1 UNK -0.0345 8 C5 2.9380 1.6260 -0.3920 C.3 1 UNK 0.0160 9 N1 5.3960 -1.0930 1.8530 N.1 1 UNK -0.1946 10 C6 4.9860 -0.7180 0.8350 C.1 1 UNK 0.0851 11 H 0.7116 0.9275 -0.3121 H 1 UNK 0.0323 12 H1 0.1340 -0.4228 0.6347 H 1 UNK 0.0323 13 H2 0.0894 -0.4967 -1.1105 H 1 UNK 0.0323 14 H3 4.6031 -1.0563 -1.1374 H 1 UNK 0.0659 15 H4 5.1783 1.1024 -1.9873 H 1 UNK 0.0294 16 H5 6.2147 1.0519 -0.6336 H 1 UNK 0.0294 17 H6 4.4782 3.0623 -0.8328 H 1 UNK 0.0281 18 H7 4.6583 2.3744 0.7142 H 1 UNK 0.0281 19 H8 2.3456 1.9845 0.4237 H 1 UNK 0.0465 20 H9 2.4524 1.9526 -1.2878 H 1 UNK 0.0465 @BOND 1 6 5 1 2 6 7 1 3 5 4 1 4 5 10 1 5 8 4 1 6 8 7 1 7 4 3 am 8 3 1 1 9 3 2 2 10 10 9 3 11 1 11 1 12 1 12 1 13 1 13 1 14 5 14 1 15 6 15 1 16 6 16 1 17 7 17 1 18 7 18 1 19 8 19 1 20 8 20 1 @MOLECULE FDBF03225 33 35 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.6390 -0.1390 -0.2650 C.3 1 UNK -0.0444 2 C1 -1.7060 -0.6440 -0.1780 C.3 1 UNK -0.0089 3 C2 -1.8740 0.2820 1.0440 C.3 1 UNK 0.0220 4 C3 -3.3010 0.8610 1.0720 C.3 1 UNK 0.0720 5 C4 -3.5480 1.6640 -0.2160 C.3 1 UNK -0.0207 6 C5 -3.3950 0.7510 -1.4430 C.3 1 UNK -0.0328 7 C6 -1.9690 0.1700 -1.4660 C.3 1 UNK -0.0038 8 C7 -4.4100 -0.4010 -1.3460 C.3 1 UNK -0.0468 9 C8 -4.1680 -1.2140 -0.0620 C.3 1 UNK -0.0328 10 C9 -2.7390 -1.7890 -0.0870 C.3 1 UNK -0.0038 11 C10 -4.3190 -0.2890 1.1560 C.3 1 UNK -0.0207 12 O -3.4520 1.7240 2.1910 O.3 1 UNK -0.3883 13 N -0.3540 -1.2000 -0.1940 N.4 1 UNK 0.2292 14 H 1.6192 -0.5680 -0.2756 H 1 UNK 0.0777 15 H1 0.5388 0.5008 0.5868 H 1 UNK 0.0777 16 H2 0.4893 0.4305 -1.1584 H 1 UNK 0.0777 17 H3 -1.1674 1.0831 0.9817 H 1 UNK 0.0351 18 H4 -1.7051 -0.2811 1.9380 H 1 UNK 0.0351 19 H5 -4.5384 2.0685 -0.1968 H 1 UNK 0.0296 20 H6 -2.8327 2.4574 -0.2775 H 1 UNK 0.0296 21 H7 -3.5710 1.3127 -2.3365 H 1 UNK 0.0304 22 H8 -1.2617 0.9704 -1.5294 H 1 UNK 0.0325 23 H9 -1.8669 -0.4741 -2.3143 H 1 UNK 0.0325 24 H10 -4.3004 -1.0415 -2.1961 H 1 UNK 0.0271 25 H11 -5.3993 0.0058 -1.3211 H 1 UNK 0.0271 26 H12 -4.8773 -2.0128 -0.0007 H 1 UNK 0.0304 27 H13 -2.5677 -2.3496 0.8082 H 1 UNK 0.0325 28 H14 -2.6327 -2.4245 -0.9413 H 1 UNK 0.0325 29 H15 -4.1468 -0.8501 2.0507 H 1 UNK 0.0296 30 H16 -5.3086 0.1178 1.1678 H 1 UNK 0.0296 31 H17 -2.8074 2.4464 2.1315 H 1 UNK 0.2102 32 H18 -0.2048 -1.7415 0.6574 H 1 UNK 0.2016 33 H19 -0.2550 -1.7965 -1.0154 H 1 UNK 0.2016 @BOND 1 7 6 1 2 7 2 1 3 6 8 1 4 6 5 1 5 8 9 1 6 1 13 1 7 5 4 1 8 13 2 1 9 2 10 1 10 2 3 1 11 10 9 1 12 9 11 1 13 3 4 1 14 4 11 1 15 4 12 1 16 1 14 1 17 1 15 1 18 1 16 1 19 3 17 1 20 3 18 1 21 5 19 1 22 5 20 1 23 6 21 1 24 7 22 1 25 7 23 1 26 8 24 1 27 8 25 1 28 9 26 1 29 10 27 1 30 10 28 1 31 11 29 1 32 11 30 1 33 12 31 1 34 13 32 1 35 13 33 1 @MOLECULE FDBF03226 17 17 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 0.2035 3 N 3.0670 0.1720 -0.3340 N.am 1 UNK -0.2882 4 C1 4.4660 -0.2420 -0.4570 C.3 1 UNK 0.1127 5 C2 5.1840 1.0270 -0.9200 C.3 1 UNK -0.0196 6 C3 4.3630 2.1480 -0.2890 C.3 1 UNK -0.0345 7 C4 2.9380 1.6260 -0.3920 C.3 1 UNK 0.0158 8 N1 5.3960 -1.0930 1.8530 N.1 1 UNK -0.1946 9 C5 4.9860 -0.7180 0.8350 C.1 1 UNK 0.0851 10 H 1.0595 -0.3683 -0.2710 H 1 UNK 0.1254 11 H1 4.6031 -1.0563 -1.1374 H 1 UNK 0.0659 12 H2 5.1783 1.1024 -1.9873 H 1 UNK 0.0294 13 H3 6.2147 1.0519 -0.6336 H 1 UNK 0.0294 14 H4 4.4782 3.0623 -0.8328 H 1 UNK 0.0281 15 H5 4.6583 2.3744 0.7142 H 1 UNK 0.0281 16 H6 2.3456 1.9845 0.4237 H 1 UNK 0.0465 17 H7 2.4524 1.9526 -1.2878 H 1 UNK 0.0465 @BOND 1 1 2 2 2 2 3 am 3 3 4 1 4 3 7 1 5 4 5 1 6 4 9 1 7 5 6 1 8 6 7 1 9 8 9 3 10 2 10 1 11 4 11 1 12 5 12 1 13 5 13 1 14 6 14 1 15 6 15 1 16 7 16 1 17 7 17 1 @MOLECULE FDBF03227 27 29 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.7060 -0.6440 -0.1780 C.3 1 UNK -0.0379 2 C1 -1.8740 0.2820 1.0440 C.3 1 UNK -0.0211 3 C2 -3.3010 0.8610 1.0720 C.3 1 UNK 0.0669 4 C3 -3.5480 1.6640 -0.2160 C.3 1 UNK -0.0211 5 C4 -3.3950 0.7510 -1.4430 C.3 1 UNK -0.0379 6 C5 -1.9690 0.1700 -1.4660 C.3 1 UNK -0.0472 7 C6 -4.4100 -0.4010 -1.3460 C.3 1 UNK -0.0472 8 C7 -4.1680 -1.2140 -0.0620 C.3 1 UNK -0.0379 9 C8 -2.7390 -1.7890 -0.0870 C.3 1 UNK -0.0472 10 C9 -4.3190 -0.2890 1.1560 C.3 1 UNK -0.0211 11 O -3.4520 1.7240 2.1910 O.3 1 UNK -0.3885 12 H -0.7151 -1.0472 -0.1970 H 1 UNK 0.0302 13 H1 -1.1674 1.0831 0.9817 H 1 UNK 0.0296 14 H2 -1.7051 -0.2811 1.9380 H 1 UNK 0.0296 15 H3 -2.8379 2.4620 -0.2775 H 1 UNK 0.0296 16 H4 -4.5410 2.0621 -0.1964 H 1 UNK 0.0296 17 H5 -3.5710 1.3127 -2.3365 H 1 UNK 0.0302 18 H6 -1.8611 -0.4695 -2.3170 H 1 UNK 0.0271 19 H7 -1.2644 0.9733 -1.5226 H 1 UNK 0.0271 20 H8 -4.3004 -1.0415 -2.1961 H 1 UNK 0.0271 21 H9 -5.3993 0.0058 -1.3211 H 1 UNK 0.0271 22 H10 -4.8773 -2.0128 -0.0007 H 1 UNK 0.0302 23 H11 -2.5677 -2.3496 0.8082 H 1 UNK 0.0271 24 H12 -2.6327 -2.4245 -0.9413 H 1 UNK 0.0271 25 H13 -5.3096 0.1151 1.1735 H 1 UNK 0.0296 26 H14 -4.1410 -0.8515 2.0487 H 1 UNK 0.0296 27 H15 -2.8074 2.4464 2.1315 H 1 UNK 0.2102 @BOND 1 1 2 1 2 1 6 1 3 1 9 1 4 2 3 1 5 3 11 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 14 1 12 1 15 2 13 1 16 2 14 1 17 4 15 1 18 4 16 1 19 5 17 1 20 6 18 1 21 6 19 1 22 7 20 1 23 7 21 1 24 8 22 1 25 9 23 1 26 9 24 1 27 10 25 1 28 10 26 1 29 11 27 1 @MOLECULE FDBF03228 13 13 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 0.1160 5 C2 -3.1560 0.3980 0.0760 C.2 1 UNK 0.0588 6 N1 -3.7330 -0.8520 0.0110 N.am 1 UNK -0.1646 7 C3 -4.0080 1.6060 0.1840 C.3 1 UNK -0.0225 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 0.1676 10 H -5.0379 1.3160 0.1980 H 1 UNK 0.0291 11 H1 -3.8288 2.2451 -0.6553 H 1 UNK 0.0291 12 H2 -3.7725 2.1290 1.0873 H 1 UNK 0.0291 13 H3 0.1991 0.9970 -0.0109 H 1 UNK 0.1096 @BOND 1 1 2 2 2 2 3 1 3 2 6 1 4 3 4 2 5 6 5 2 6 4 9 1 7 4 5 1 8 9 8 2 9 5 7 1 10 7 10 1 11 7 11 1 12 7 12 1 13 9 13 1 @MOLECULE FDBF03229 18 18 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.6440 0.8770 -0.0160 C.ar 1 UNK 0.0142 2 C1 1.2390 0.7820 -1.2530 C.ar 1 UNK -0.0505 3 C2 2.5830 0.4120 -1.3210 C.ar 1 UNK -0.0477 4 C3 3.2930 0.1470 -0.1510 C.ar 1 UNK 0.0077 5 C4 2.6610 0.2530 1.0880 C.ar 1 UNK -0.0477 6 C5 1.3180 0.6220 1.1560 C.ar 1 UNK -0.0505 7 S 5.0100 -0.3250 -0.2380 S.3 1 UNK -0.1286 8 C6 4.9160 -1.9470 0.5500 C.3 1 UNK -0.0135 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 0.1502 11 H 0.7029 0.9801 -2.1123 H 1 UNK 0.0625 12 H1 3.0512 0.3346 -2.2374 H 1 UNK 0.0629 13 H2 3.1873 0.0584 1.9541 H 1 UNK 0.0629 14 H3 0.8394 0.7022 2.0668 H 1 UNK 0.0625 15 H4 5.8916 -2.3853 0.5814 H 1 UNK 0.0344 16 H5 4.2592 -2.5785 -0.0109 H 1 UNK 0.0344 17 H6 4.5416 -1.8383 1.5464 H 1 UNK 0.0344 18 H7 -1.5346 0.5564 0.0170 H 1 UNK 0.1081 @BOND 1 3 2 ar 2 3 4 ar 3 2 1 ar 4 7 4 1 5 7 8 1 6 4 5 ar 7 1 10 1 8 1 6 ar 9 10 9 2 10 5 6 ar 11 2 11 1 12 3 12 1 13 5 13 1 14 6 14 1 15 8 15 1 16 8 16 1 17 8 17 1 18 10 18 1 @MOLECULE FDBF03230 11 11 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 0.0407 5 C2 -3.1560 0.3980 0.0760 C.2 1 UNK 0.0484 6 N1 -3.7330 -0.8520 0.0110 N.am 1 UNK -0.1653 7 C3 -4.0080 1.6060 0.1840 C.3 1 UNK -0.0232 8 H -1.1371 1.0195 0.0529 H 1 UNK 0.0819 9 H1 -3.3882 2.4773 0.2223 H 1 UNK 0.0291 10 H2 -4.5975 1.5482 1.0751 H 1 UNK 0.0291 11 H3 -4.6534 1.6646 -0.6674 H 1 UNK 0.0291 @BOND 1 1 2 2 2 2 3 1 3 2 6 1 4 3 4 2 5 4 5 1 6 5 6 2 7 5 7 1 8 4 8 1 9 7 9 1 10 7 10 1 11 7 11 1 @MOLECULE FDBF03231 22 22 0 0 0 SMALL GASTEIGER @ATOM 1 N -3.2380 0.2150 1.1550 N.4 1 UNK 0.2271 2 C -2.8820 -0.8810 0.2430 C.3 1 UNK -0.0313 3 C1 -1.5820 -0.5760 -0.5000 C.3 1 UNK 0.0139 4 C2 -0.4420 -0.2850 0.4710 C.3 1 UNK 0.0679 5 C3 -0.8560 0.7990 1.4620 C.3 1 UNK 0.0139 6 C4 -2.1780 0.4520 2.1450 C.3 1 UNK -0.0313 7 O 0.6980 0.1390 -0.2660 O.3 1 UNK -0.3794 8 C5 1.9060 -0.2370 0.3810 C.3 1 UNK 0.0368 9 H -4.1006 -0.0259 1.6431 H 1 UNK 0.2013 10 H1 -3.3600 1.0650 0.6045 H 1 UNK 0.2013 11 H2 -2.7586 -1.7807 0.8088 H 1 UNK 0.0814 12 H3 -3.6665 -0.9943 -0.4758 H 1 UNK 0.0814 13 H4 -1.7315 0.2777 -1.1275 H 1 UNK 0.0342 14 H5 -1.3177 -1.4335 -1.0829 H 1 UNK 0.0342 15 H6 -0.2064 -1.1729 1.0197 H 1 UNK 0.0599 16 H7 -0.9669 1.7256 0.9386 H 1 UNK 0.0342 17 H8 -0.0981 0.8766 2.2133 H 1 UNK 0.0342 18 H9 -2.0459 -0.4315 2.7340 H 1 UNK 0.0814 19 H10 -2.4680 1.2758 2.7632 H 1 UNK 0.0814 20 H11 2.7405 0.0971 -0.1995 H 1 UNK 0.0524 21 H12 1.9423 -1.3020 0.4777 H 1 UNK 0.0524 22 H13 1.9449 0.2108 1.3520 H 1 UNK 0.0524 @BOND 1 3 2 1 2 3 4 1 3 7 8 1 4 7 4 1 5 2 1 1 6 4 5 1 7 1 6 1 8 5 6 1 9 1 9 1 10 1 10 1 11 2 11 1 12 2 12 1 13 3 13 1 14 3 14 1 15 4 15 1 16 5 16 1 17 5 17 1 18 6 18 1 19 6 19 1 20 8 20 1 21 8 21 1 22 8 22 1 @MOLECULE FDBF03232 31 32 0 0 0 SMALL GASTEIGER @ATOM 1 N 2.0800 -1.9770 -1.2950 N.ar 1 UNK -0.2576 2 C 2.3370 -1.6330 -0.0240 C.ar 1 UNK 0.0668 3 C1 2.9470 -2.4280 0.9160 C.ar 1 UNK -0.0381 4 C2 3.3300 -3.7020 0.5140 C.ar 1 UNK -0.0586 5 C3 3.0890 -4.1150 -0.7920 C.ar 1 UNK -0.0436 6 C4 2.4670 -3.2230 -1.6490 C.ar 1 UNK 0.0280 7 N1 -3.2380 0.2150 1.1550 N.4 1 UNK 0.2271 8 C5 -2.8820 -0.8810 0.2430 C.3 1 UNK -0.0313 9 C6 -1.5820 -0.5760 -0.5000 C.3 1 UNK 0.0139 10 C7 -0.4420 -0.2850 0.4710 C.3 1 UNK 0.0688 11 C8 -0.8560 0.7990 1.4620 C.3 1 UNK 0.0139 12 C9 -2.1780 0.4520 2.1450 C.3 1 UNK -0.0313 13 O 0.6980 0.1390 -0.2660 O.3 1 UNK -0.3701 14 C10 1.9060 -0.2370 0.3810 C.3 1 UNK 0.0900 15 H 3.1134 -2.0938 1.8781 H 1 UNK 0.0636 16 H1 3.7914 -4.3391 1.1820 H 1 UNK 0.0619 17 H2 3.3650 -5.0565 -1.1122 H 1 UNK 0.0633 18 H3 2.2876 -3.5283 -2.6184 H 1 UNK 0.0829 19 H4 -4.1006 -0.0259 1.6431 H 1 UNK 0.2013 20 H5 -3.3600 1.0650 0.6045 H 1 UNK 0.2013 21 H6 -2.7586 -1.7807 0.8088 H 1 UNK 0.0814 22 H7 -3.6665 -0.9943 -0.4758 H 1 UNK 0.0814 23 H8 -1.7315 0.2777 -1.1275 H 1 UNK 0.0342 24 H9 -1.3177 -1.4335 -1.0829 H 1 UNK 0.0342 25 H10 -0.2064 -1.1729 1.0197 H 1 UNK 0.0600 26 H11 -0.9669 1.7256 0.9386 H 1 UNK 0.0342 27 H12 -0.0981 0.8766 2.2133 H 1 UNK 0.0342 28 H13 -2.0459 -0.4315 2.7340 H 1 UNK 0.0814 29 H14 -2.4680 1.2758 2.7632 H 1 UNK 0.0814 30 H15 1.7564 -0.2120 1.4402 H 1 UNK 0.0625 31 H16 2.6727 0.4505 0.0904 H 1 UNK 0.0625 @BOND 1 6 1 ar 2 6 5 ar 3 1 2 ar 4 5 4 ar 5 9 8 1 6 9 10 1 7 13 14 1 8 13 10 1 9 2 14 1 10 2 3 ar 11 8 7 1 12 10 11 1 13 4 3 ar 14 7 12 1 15 11 12 1 16 3 15 1 17 4 16 1 18 5 17 1 19 6 18 1 20 7 19 1 21 7 20 1 22 8 21 1 23 8 22 1 24 9 23 1 25 9 24 1 26 10 25 1 27 11 26 1 28 11 27 1 29 12 28 1 30 12 29 1 31 14 30 1 32 14 31 1 @MOLECULE FDBF03233 28 28 0 0 0 SMALL GASTEIGER @ATOM 1 N -3.2380 0.2150 1.1550 N.4 1 UNK 0.2352 2 C -2.8820 -0.8810 0.2430 C.3 1 UNK -0.0295 3 C1 -1.5820 -0.5760 -0.5000 C.3 1 UNK 0.0140 4 C2 -0.4420 -0.2850 0.4710 C.3 1 UNK 0.0680 5 C3 -0.8560 0.7990 1.4620 C.3 1 UNK 0.0140 6 C4 -2.1780 0.4520 2.1450 C.3 1 UNK -0.0295 7 O 0.6980 0.1390 -0.2660 O.3 1 UNK -0.3794 8 C5 1.9060 -0.2370 0.3810 C.3 1 UNK 0.0368 9 C6 -5.6200 -0.2570 0.7910 C.3 1 UNK -0.0245 10 C7 -4.5080 -0.0680 1.8240 C.3 1 UNK -0.0348 11 H -3.3421 1.0634 0.5985 H 1 UNK 0.2033 12 H1 -2.7586 -1.7807 0.8088 H 1 UNK 0.0815 13 H2 -3.6665 -0.9943 -0.4758 H 1 UNK 0.0815 14 H3 -1.7315 0.2777 -1.1275 H 1 UNK 0.0342 15 H4 -1.3177 -1.4335 -1.0829 H 1 UNK 0.0342 16 H5 -0.2064 -1.1729 1.0197 H 1 UNK 0.0599 17 H6 -0.9669 1.7256 0.9386 H 1 UNK 0.0342 18 H7 -0.0981 0.8766 2.2133 H 1 UNK 0.0342 19 H8 -2.0459 -0.4315 2.7340 H 1 UNK 0.0815 20 H9 -2.4680 1.2758 2.7632 H 1 UNK 0.0815 21 H10 2.7405 0.0971 -0.1995 H 1 UNK 0.0524 22 H11 1.9423 -1.3020 0.4777 H 1 UNK 0.0524 23 H12 1.9449 0.2108 1.3520 H 1 UNK 0.0524 24 H13 -6.5421 -0.4631 1.2932 H 1 UNK 0.0281 25 H14 -5.3737 -1.0756 0.1475 H 1 UNK 0.0281 26 H15 -5.7222 0.6355 0.2096 H 1 UNK 0.0281 27 H16 -4.4099 -0.9613 2.4048 H 1 UNK 0.0812 28 H17 -4.7586 0.7558 2.4592 H 1 UNK 0.0812 @BOND 1 3 2 1 2 3 4 1 3 7 8 1 4 7 4 1 5 2 1 1 6 4 5 1 7 9 10 1 8 1 10 1 9 1 6 1 10 5 6 1 11 1 11 1 12 2 12 1 13 2 13 1 14 3 14 1 15 3 15 1 16 4 16 1 17 5 17 1 18 5 18 1 19 6 19 1 20 6 20 1 21 8 21 1 22 8 22 1 23 8 23 1 24 9 24 1 25 9 25 1 26 9 26 1 27 10 27 1 28 10 28 1 @MOLECULE FDBF03234 34 35 0 0 0 SMALL GASTEIGER @ATOM 1 N 2.0800 -1.9770 -1.2950 N.ar 1 UNK -0.2576 2 C 2.3370 -1.6330 -0.0240 C.ar 1 UNK 0.0668 3 C1 2.9470 -2.4280 0.9160 C.ar 1 UNK -0.0381 4 C2 3.3300 -3.7020 0.5140 C.ar 1 UNK -0.0586 5 C3 3.0890 -4.1150 -0.7920 C.ar 1 UNK -0.0436 6 C4 2.4670 -3.2230 -1.6490 C.ar 1 UNK 0.0280 7 N1 -3.2380 0.2150 1.1550 N.4 1 UNK 0.2332 8 C5 -2.8820 -0.8810 0.2430 C.3 1 UNK -0.0298 9 C6 -1.5820 -0.5760 -0.5000 C.3 1 UNK 0.0140 10 C7 -0.4420 -0.2850 0.4710 C.3 1 UNK 0.0688 11 C8 -0.8560 0.7990 1.4620 C.3 1 UNK 0.0140 12 C9 -2.1780 0.4520 2.1450 C.3 1 UNK -0.0298 13 O 0.6980 0.1390 -0.2660 O.3 1 UNK -0.3701 14 C10 1.9060 -0.2370 0.3810 C.3 1 UNK 0.0900 15 C11 -4.5080 -0.0680 1.8240 C.3 1 UNK -0.0431 16 H 3.1134 -2.0938 1.8781 H 1 UNK 0.0636 17 H1 3.7914 -4.3391 1.1820 H 1 UNK 0.0619 18 H2 3.3650 -5.0565 -1.1122 H 1 UNK 0.0633 19 H3 2.2876 -3.5283 -2.6184 H 1 UNK 0.0829 20 H4 -3.3421 1.0634 0.5985 H 1 UNK 0.2030 21 H5 -2.7586 -1.7807 0.8088 H 1 UNK 0.0815 22 H6 -3.6665 -0.9943 -0.4758 H 1 UNK 0.0815 23 H7 -1.7315 0.2777 -1.1275 H 1 UNK 0.0342 24 H8 -1.3177 -1.4335 -1.0829 H 1 UNK 0.0342 25 H9 -0.2064 -1.1729 1.0197 H 1 UNK 0.0600 26 H10 -0.9669 1.7256 0.9386 H 1 UNK 0.0342 27 H11 -0.0981 0.8766 2.2133 H 1 UNK 0.0342 28 H12 -2.0459 -0.4315 2.7340 H 1 UNK 0.0815 29 H13 -2.4680 1.2758 2.7632 H 1 UNK 0.0815 30 H14 1.7564 -0.2120 1.4402 H 1 UNK 0.0625 31 H15 2.6727 0.4505 0.0904 H 1 UNK 0.0625 32 H16 -4.4112 -0.9569 2.4117 H 1 UNK 0.0777 33 H17 -5.2744 -0.2071 1.0903 H 1 UNK 0.0777 34 H18 -4.7672 0.7531 2.4593 H 1 UNK 0.0777 @BOND 1 6 1 ar 2 6 5 ar 3 1 2 ar 4 5 4 ar 5 9 8 1 6 9 10 1 7 13 14 1 8 13 10 1 9 2 14 1 10 2 3 ar 11 8 7 1 12 10 11 1 13 4 3 ar 14 7 15 1 15 7 12 1 16 11 12 1 17 3 16 1 18 4 17 1 19 5 18 1 20 6 19 1 21 7 20 1 22 8 21 1 23 8 22 1 24 9 23 1 25 9 24 1 26 10 25 1 27 11 26 1 28 11 27 1 29 12 28 1 30 12 29 1 31 14 30 1 32 14 31 1 33 15 32 1 34 15 33 1 35 15 34 1 @MOLECULE FDBF03235 26 27 0 0 0 SMALL GASTEIGER @ATOM 1 C 20.7200 -3.3130 -0.2220 C.3 1 UNK 0.0184 2 N 20.0010 -2.2330 -0.5870 N.4 1 UNK -0.3579 3 C1 20.8320 -1.1820 -0.6870 C.3 1 UNK 0.0467 4 C2 22.1150 -1.6210 -0.3780 C.3 1 UNK -0.0001 5 C3 22.0710 -2.9830 -0.0790 C.3 1 UNK -0.0334 6 C4 23.2040 -0.7490 -0.3940 C.3 1 UNK -0.0526 7 C5 22.9520 0.5850 -0.7340 C.3 1 UNK -0.0611 8 C6 21.6580 1.0240 -1.0450 C.3 1 UNK -0.0598 9 C7 20.5690 0.1450 -1.0280 C.3 1 UNK -0.0378 10 C8 20.1100 -4.6910 0.0030 C.3 1 UNK 0.0031 11 C9 19.7630 -4.8480 1.4960 C.3 1 UNK 0.0167 12 C10 20.2740 -7.2020 1.6820 C.2 1 UNK 0.2000 13 O 21.4290 -7.0240 1.3270 O.2 1 UNK -0.2795 14 N1 19.3670 -6.2130 1.7950 N.am 1 UNK -0.3175 15 H 19.0306 -2.2170 -0.7524 H 1 UNK 0.1656 16 H1 22.8530 -3.6022 0.1858 H 1 UNK 0.0641 17 H2 24.1561 -1.0743 -0.1646 H 1 UNK 0.0624 18 H3 23.7339 1.2582 -0.7561 H 1 UNK 0.0618 19 H4 21.5051 2.0145 -1.2913 H 1 UNK 0.0618 20 H5 19.6147 0.4640 -1.2573 H 1 UNK 0.0638 21 H6 20.8126 -5.4455 -0.2833 H 1 UNK 0.0343 22 H7 19.2235 -4.7948 -0.5871 H 1 UNK 0.0343 23 H8 18.9569 -4.1880 1.7396 H 1 UNK 0.0465 24 H9 20.6300 -4.6087 2.0756 H 1 UNK 0.0465 25 H10 19.9765 -8.1640 1.9080 H 1 UNK 0.1251 26 H11 18.4453 -6.4131 2.0773 H 1 UNK 0.1484 @BOND 1 8 9 1 2 8 7 1 3 9 3 1 4 7 6 1 5 3 2 1 6 3 4 1 7 2 1 1 8 6 4 1 9 4 5 1 10 1 5 1 11 1 10 1 12 10 11 1 13 13 12 2 14 11 14 1 15 12 14 am 16 2 15 1 17 5 16 1 18 6 17 1 19 7 18 1 20 8 19 1 21 9 20 1 22 10 21 1 23 10 22 1 24 11 23 1 25 11 24 1 26 12 25 1 27 14 26 1 @MOLECULE FDBF03237 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.3310 0.5230 1.6300 O.2 1 UNK -0.2757 2 C 1.0530 -0.0670 0.5900 C.2 1 UNK 0.2136 3 N 1.5530 -1.3230 0.2260 N.am 1 UNK -0.3291 4 C1 0.1140 0.6000 -0.3630 C.3 1 UNK 0.0354 5 C2 0.5170 1.9550 -0.8490 C.3 1 UNK -0.0412 6 C3 0.5980 0.7700 -1.7670 C.3 1 UNK -0.0412 7 H 1.2821 -1.7322 -0.6275 H 1 UNK 0.1449 8 H1 2.1755 -1.7971 0.8235 H 1 UNK 0.1449 9 H2 -0.7643 0.1873 0.0878 H 1 UNK 0.0394 10 H3 -0.2254 2.7082 -1.0113 H 1 UNK 0.0273 11 H4 1.2046 2.7049 -0.5178 H 1 UNK 0.0273 12 H5 1.5519 0.3804 -2.0553 H 1 UNK 0.0273 13 H6 0.2096 0.5345 -2.7358 H 1 UNK 0.0273 @BOND 1 6 5 1 2 6 4 1 3 5 4 1 4 4 2 1 5 3 2 am 6 2 1 2 7 3 7 1 8 3 8 1 9 4 9 1 10 5 10 1 11 5 11 1 12 6 12 1 13 6 13 1 @MOLECULE FDBF03238 15 15 0 0 0 SMALL GASTEIGER @ATOM 1 N 1.5340 3.7170 0.5270 N.4 1 UNK 0.2187 2 C 1.7770 2.5880 -0.3820 C.3 1 UNK -0.0325 3 C1 0.1140 0.6000 -0.3630 C.3 1 UNK -0.0450 4 C2 0.5170 1.9550 -0.8490 C.3 1 UNK -0.0009 5 C3 0.5980 0.7700 -1.7670 C.3 1 UNK -0.0450 6 H 2.4259 4.1166 0.8189 H 1 UNK 0.1994 7 H1 1.0236 3.3894 1.3471 H 1 UNK 0.1994 8 H2 0.9838 4.4285 0.0459 H 1 UNK 0.1994 9 H3 2.3192 2.9430 -1.2334 H 1 UNK 0.0816 10 H4 2.3327 1.8493 0.1569 H 1 UNK 0.0816 11 H5 0.7213 0.0868 0.3530 H 1 UNK 0.0270 12 H6 -0.7657 0.1905 0.0880 H 1 UNK 0.0270 13 H7 0.0399 2.9125 -0.8701 H 1 UNK 0.0352 14 H8 1.5519 0.3804 -2.0553 H 1 UNK 0.0270 15 H9 0.2096 0.5345 -2.7358 H 1 UNK 0.0270 @BOND 1 5 4 1 2 5 3 1 3 4 2 1 4 4 3 1 5 2 1 1 6 1 6 1 7 1 7 1 8 1 8 1 9 2 9 1 10 2 10 1 11 3 11 1 12 3 12 1 13 4 13 1 14 5 14 1 15 5 15 1 @MOLECULE FDBF03239 18 17 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.7930 -2.2520 -0.6050 C.3 1 UNK 0.0116 2 C1 -0.0710 -3.1680 0.2460 C.3 1 UNK -0.0493 3 C2 2.8650 -1.7890 0.6520 C.3 1 UNK 0.0116 4 C3 3.9380 -1.3980 -0.3500 C.3 1 UNK -0.0493 5 O 1.3310 0.5230 1.6300 O.2 1 UNK -0.2793 6 C4 1.0530 -0.0670 0.5900 C.2 1 UNK 0.2025 7 N 1.5530 -1.3230 0.2260 N.am 1 UNK -0.3046 8 H 1.4743 -2.8466 -1.1770 H 1 UNK 0.0462 9 H1 0.1542 -1.6857 -1.2501 H 1 UNK 0.0462 10 H2 0.5531 -3.7426 0.8981 H 1 UNK 0.0245 11 H3 -0.6255 -3.8268 -0.3891 H 1 UNK 0.0245 12 H4 -0.7489 -2.5795 0.8282 H 1 UNK 0.0245 13 H5 3.0987 -1.3542 1.6013 H 1 UNK 0.0462 14 H6 2.8394 -2.8564 0.7224 H 1 UNK 0.0462 15 H7 3.9772 -0.3319 -0.4328 H 1 UNK 0.0245 16 H8 3.7058 -1.8216 -1.3047 H 1 UNK 0.0245 17 H9 4.8867 -1.7651 -0.0181 H 1 UNK 0.0245 18 H10 0.4031 0.3968 -0.0639 H 1 UNK 0.1253 @BOND 1 1 7 1 2 1 2 1 3 4 3 1 4 7 6 am 5 7 3 1 6 6 5 2 7 1 8 1 8 1 9 1 9 2 10 1 10 2 11 1 11 2 12 1 12 3 13 1 13 3 14 1 14 4 15 1 15 4 16 1 16 4 17 1 17 6 18 1 @MOLECULE FDBF03240 19 19 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.8650 -1.7890 0.6520 C.3 1 UNK 0.0088 2 C1 3.9380 -1.3980 -0.3500 C.3 1 UNK -0.0495 3 O 1.3310 0.5230 1.6300 O.2 1 UNK -0.2755 4 C2 1.0530 -0.0670 0.5900 C.2 1 UNK 0.2161 5 N 1.5530 -1.3230 0.2260 N.am 1 UNK -0.3153 6 C3 0.1140 0.6000 -0.3630 C.3 1 UNK 0.0356 7 C4 0.5170 1.9550 -0.8490 C.3 1 UNK -0.0412 8 C5 0.5980 0.7700 -1.7670 C.3 1 UNK -0.0412 9 H 3.0987 -1.3542 1.6013 H 1 UNK 0.0459 10 H1 2.8394 -2.8564 0.7224 H 1 UNK 0.0459 11 H2 3.9772 -0.3319 -0.4328 H 1 UNK 0.0245 12 H3 3.7058 -1.8216 -1.3047 H 1 UNK 0.0245 13 H4 4.8867 -1.7651 -0.0181 H 1 UNK 0.0245 14 H5 0.9990 -1.9108 -0.3368 H 1 UNK 0.1487 15 H6 -0.7643 0.1873 0.0878 H 1 UNK 0.0394 16 H7 -0.2254 2.7082 -1.0113 H 1 UNK 0.0273 17 H8 1.2046 2.7049 -0.5178 H 1 UNK 0.0273 18 H9 1.5519 0.3804 -2.0553 H 1 UNK 0.0273 19 H10 0.2096 0.5345 -2.7358 H 1 UNK 0.0273 @BOND 1 8 7 1 2 8 6 1 3 7 6 1 4 6 4 1 5 2 1 1 6 5 4 am 7 5 1 1 8 4 3 2 9 1 9 1 10 1 10 1 11 2 11 1 12 2 12 1 13 2 13 1 14 5 14 1 15 6 15 1 16 7 16 1 17 7 17 1 18 8 18 1 19 8 19 1 @MOLECULE FDBF03241 23 24 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.3310 0.5230 1.6300 O.2 1 UNK -0.2751 2 C 1.0530 -0.0670 0.5900 C.2 1 UNK 0.2210 3 N 1.5530 -1.3230 0.2260 N.am 1 UNK -0.3286 4 C1 -1.3160 0.2790 -0.1390 C.ar 1 UNK -0.0325 5 C2 -1.9240 0.5870 1.0830 C.ar 1 UNK -0.0576 6 C3 -3.2690 0.2830 1.2950 C.ar 1 UNK -0.0615 7 C4 -4.0130 -0.3300 0.2870 C.ar 1 UNK -0.0617 8 C5 -3.4120 -0.6400 -0.9340 C.ar 1 UNK -0.0615 9 C6 -2.0670 -0.3360 -1.1460 C.ar 1 UNK -0.0576 10 C7 0.1140 0.6000 -0.3630 C.3 1 UNK 0.0716 11 C8 0.5170 1.9550 -0.8490 C.3 1 UNK -0.0338 12 C9 0.5980 0.7700 -1.7670 C.3 1 UNK -0.0338 13 H 1.2821 -1.7322 -0.6275 H 1 UNK 0.1450 14 H1 2.1755 -1.7971 0.8235 H 1 UNK 0.1450 15 H2 -1.3755 1.0407 1.8302 H 1 UNK 0.0621 16 H3 -3.7135 0.5117 2.1978 H 1 UNK 0.0618 17 H4 -5.0080 -0.5544 0.4440 H 1 UNK 0.0618 18 H5 -3.9624 -1.0939 -1.6797 H 1 UNK 0.0618 19 H6 -1.6244 -0.5658 -2.0495 H 1 UNK 0.0621 20 H7 -0.2254 2.7082 -1.0113 H 1 UNK 0.0279 21 H8 1.2046 2.7049 -0.5178 H 1 UNK 0.0279 22 H9 1.5519 0.3804 -2.0553 H 1 UNK 0.0279 23 H10 0.2096 0.5345 -2.7358 H 1 UNK 0.0279 @BOND 1 12 11 1 2 12 10 1 3 9 8 ar 4 9 4 ar 5 8 7 ar 6 11 10 1 7 10 4 1 8 10 2 1 9 4 5 ar 10 3 2 am 11 7 6 ar 12 2 1 2 13 5 6 ar 14 3 13 1 15 3 14 1 16 5 15 1 17 6 16 1 18 7 17 1 19 8 18 1 20 9 19 1 21 11 20 1 22 11 21 1 23 12 22 1 24 12 23 1 @MOLECULE FDBF03242 25 26 0 0 0 SMALL GASTEIGER @ATOM 1 N 1.5340 3.7170 0.5270 N.4 1 UNK 0.2187 2 C 1.7770 2.5880 -0.3820 C.3 1 UNK -0.0319 3 C1 -1.3160 0.2790 -0.1390 C.ar 1 UNK -0.0438 4 C2 -1.9240 0.5870 1.0830 C.ar 1 UNK -0.0583 5 C3 -3.2690 0.2830 1.2950 C.ar 1 UNK -0.0615 6 C4 -4.0130 -0.3300 0.2870 C.ar 1 UNK -0.0617 7 C5 -3.4120 -0.6400 -0.9340 C.ar 1 UNK -0.0615 8 C6 -2.0670 -0.3360 -1.1460 C.ar 1 UNK -0.0583 9 C7 0.1140 0.6000 -0.3630 C.3 1 UNK -0.0077 10 C8 0.5170 1.9550 -0.8490 C.3 1 UNK 0.0065 11 C9 0.5980 0.7700 -1.7670 C.3 1 UNK -0.0375 12 H 2.4259 4.1166 0.8189 H 1 UNK 0.1994 13 H1 1.0236 3.3894 1.3471 H 1 UNK 0.1994 14 H2 0.9838 4.4285 0.0459 H 1 UNK 0.1994 15 H3 2.3192 2.9430 -1.2334 H 1 UNK 0.0816 16 H4 2.3327 1.8493 0.1569 H 1 UNK 0.0816 17 H5 -1.3755 1.0407 1.8302 H 1 UNK 0.0620 18 H6 -3.7135 0.5117 2.1978 H 1 UNK 0.0618 19 H7 -5.0080 -0.5544 0.4440 H 1 UNK 0.0618 20 H8 -3.9624 -1.0939 -1.6797 H 1 UNK 0.0618 21 H9 -1.6244 -0.5658 -2.0495 H 1 UNK 0.0620 22 H10 0.3932 -0.0046 0.4745 H 1 UNK 0.0353 23 H11 0.0399 2.9125 -0.8701 H 1 UNK 0.0359 24 H12 1.5519 0.3804 -2.0553 H 1 UNK 0.0276 25 H13 0.2096 0.5345 -2.7358 H 1 UNK 0.0276 @BOND 1 11 10 1 2 11 9 1 3 8 7 ar 4 8 3 ar 5 7 6 ar 6 10 2 1 7 10 9 1 8 2 1 1 9 9 3 1 10 3 4 ar 11 6 5 ar 12 4 5 ar 13 1 12 1 14 1 13 1 15 1 14 1 16 2 15 1 17 2 16 1 18 4 17 1 19 5 18 1 20 6 19 1 21 7 20 1 22 8 21 1 23 9 22 1 24 10 23 1 25 11 24 1 26 11 25 1 @MOLECULE FDBF03243 29 30 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.8650 -1.7890 0.6520 C.3 1 UNK 0.0088 2 C1 3.9380 -1.3980 -0.3500 C.3 1 UNK -0.0495 3 O 1.3310 0.5230 1.6300 O.2 1 UNK -0.2748 4 C2 1.0530 -0.0670 0.5900 C.2 1 UNK 0.2235 5 N 1.5530 -1.3230 0.2260 N.am 1 UNK -0.3148 6 C3 -1.3160 0.2790 -0.1390 C.ar 1 UNK -0.0325 7 C4 -1.9240 0.5870 1.0830 C.ar 1 UNK -0.0576 8 C5 -3.2690 0.2830 1.2950 C.ar 1 UNK -0.0615 9 C6 -4.0130 -0.3300 0.2870 C.ar 1 UNK -0.0617 10 C7 -3.4120 -0.6400 -0.9340 C.ar 1 UNK -0.0615 11 C8 -2.0670 -0.3360 -1.1460 C.ar 1 UNK -0.0576 12 C9 0.1140 0.6000 -0.3630 C.3 1 UNK 0.0718 13 C10 0.5170 1.9550 -0.8490 C.3 1 UNK -0.0337 14 C11 0.5980 0.7700 -1.7670 C.3 1 UNK -0.0337 15 H 3.0987 -1.3542 1.6013 H 1 UNK 0.0459 16 H1 2.8394 -2.8564 0.7224 H 1 UNK 0.0459 17 H2 3.9772 -0.3319 -0.4328 H 1 UNK 0.0245 18 H3 3.7058 -1.8216 -1.3047 H 1 UNK 0.0245 19 H4 4.8867 -1.7651 -0.0181 H 1 UNK 0.0245 20 H5 0.9990 -1.9108 -0.3368 H 1 UNK 0.1487 21 H6 -1.3755 1.0407 1.8302 H 1 UNK 0.0621 22 H7 -3.7135 0.5117 2.1978 H 1 UNK 0.0618 23 H8 -5.0080 -0.5544 0.4440 H 1 UNK 0.0618 24 H9 -3.9624 -1.0939 -1.6797 H 1 UNK 0.0618 25 H10 -1.6244 -0.5658 -2.0495 H 1 UNK 0.0621 26 H11 -0.2254 2.7082 -1.0113 H 1 UNK 0.0279 27 H12 1.2046 2.7049 -0.5178 H 1 UNK 0.0279 28 H13 1.5519 0.3804 -2.0553 H 1 UNK 0.0279 29 H14 0.2096 0.5345 -2.7358 H 1 UNK 0.0279 @BOND 1 14 13 1 2 14 12 1 3 11 10 ar 4 11 6 ar 5 10 9 ar 6 13 12 1 7 12 6 1 8 12 4 1 9 2 1 1 10 6 7 ar 11 5 4 am 12 5 1 1 13 9 8 ar 14 4 3 2 15 7 8 ar 16 1 15 1 17 1 16 1 18 2 17 1 19 2 18 1 20 2 19 1 21 5 20 1 22 7 21 1 23 8 22 1 24 9 23 1 25 10 24 1 26 11 25 1 27 13 26 1 28 13 27 1 29 14 28 1 30 14 29 1 @MOLECULE FDBF03245 16 16 0 0 0 SMALL GASTEIGER @ATOM 1 O -1.6020 0.8410 -1.4450 O.2 1 UNK -0.2759 2 C -2.1100 0.7090 -0.3330 C.2 1 UNK 0.2125 3 N -2.2530 1.7240 0.5720 N.am 1 UNK -0.3016 4 C1 -1.8640 3.1190 0.5820 C.3 1 UNK 0.0161 5 C2 -2.7650 3.2660 1.8140 C.3 1 UNK -0.0213 6 C3 -2.8210 1.7370 1.9050 C.3 1 UNK 0.0161 7 C4 -2.6290 -0.6220 0.1400 C.3 1 UNK 0.0124 8 H -2.1775 3.6794 -0.2739 H 1 UNK 0.0465 9 H1 -0.8388 3.4255 0.5850 H 1 UNK 0.0465 10 H2 -3.7080 3.7326 1.6195 H 1 UNK 0.0295 11 H3 -2.4661 3.8608 2.6518 H 1 UNK 0.0295 12 H4 -2.1992 1.3085 2.6630 H 1 UNK 0.0465 13 H5 -3.7217 1.2123 2.1466 H 1 UNK 0.0465 14 H6 -2.4787 -1.3555 -0.6244 H 1 UNK 0.0323 15 H7 -3.6738 -0.5410 0.3561 H 1 UNK 0.0323 16 H8 -2.1035 -0.9158 1.0246 H 1 UNK 0.0323 @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 4 8 1 9 4 9 1 10 5 10 1 11 5 11 1 12 6 12 1 13 6 13 1 14 7 14 1 15 7 15 1 16 7 16 1 @MOLECULE FDBF03246 18 18 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.5110 2.5470 -0.6750 C.ar 1 UNK -0.0617 2 C1 2.7870 2.0630 -1.9540 C.ar 1 UNK -0.0609 3 C2 3.5060 0.8780 -2.1110 C.ar 1 UNK -0.0466 4 C3 3.9480 0.1770 -0.9900 C.ar 1 UNK 0.0695 5 C4 3.6720 0.6600 0.2890 C.ar 1 UNK -0.0466 6 C5 2.9530 1.8450 0.4460 C.ar 1 UNK -0.0609 7 N 5.6440 -1.4290 -0.1910 N.2 1 UNK -0.0954 8 N1 4.4550 -1.8060 -2.2210 N.4 1 UNK -0.1291 9 C6 4.6970 -1.0590 -1.1540 C.2 1 UNK 0.3476 10 O 5.2440 -2.9610 -2.2480 O.3 1 UNK -0.2093 11 H 1.9800 3.4242 -0.5585 H 1 UNK 0.0618 12 H1 2.4593 2.5816 -2.7839 H 1 UNK 0.0618 13 H2 3.7107 0.5202 -3.0571 H 1 UNK 0.0626 14 H3 3.9995 0.1410 1.1187 H 1 UNK 0.0626 15 H4 2.7480 2.2024 1.3922 H 1 UNK 0.0618 16 H5 6.1536 -2.2646 -0.2974 H 1 UNK 0.3635 17 H6 3.7959 -1.5750 -2.9149 H 1 UNK 0.3483 18 H7 5.8174 -2.9792 -1.4658 H 1 UNK 0.2712 @BOND 1 10 8 1 2 8 9 1 3 3 2 ar 4 3 4 ar 5 2 1 ar 6 9 4 1 7 9 7 2 8 4 5 ar 9 1 6 ar 10 5 6 ar 11 1 11 1 12 2 12 1 13 3 13 1 14 5 14 1 15 6 15 1 16 7 16 1 17 8 17 1 18 10 18 1 @MOLECULE FDBF03247 20 20 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.1990 3.3330 1.8680 O.2 1 UNK -0.2738 2 C -0.3550 3.3550 0.7640 C.2 1 UNK 0.2334 3 N 0.3130 3.5840 -0.4290 N.am 1 UNK -0.3168 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 0.2031 6 N1 -2.2530 1.7240 0.5720 N.am 1 UNK -0.2923 7 C2 -1.8640 3.1190 0.5820 C.3 1 UNK 0.1033 8 C3 -2.7650 3.2660 1.8140 C.3 1 UNK -0.0099 9 C4 -2.8210 1.7370 1.9050 C.3 1 UNK 0.0173 10 C5 1.7370 3.8220 -0.5070 C.3 1 UNK 0.0001 11 H -0.2080 3.5846 -1.2644 H 1 UNK 0.1484 12 H1 -2.4502 -0.2279 -0.0656 H 1 UNK 0.1253 13 H2 -1.9785 3.7735 -0.2567 H 1 UNK 0.0597 14 H3 -3.7080 3.7326 1.6195 H 1 UNK 0.0303 15 H4 -2.4661 3.8608 2.6518 H 1 UNK 0.0303 16 H5 -2.1992 1.3085 2.6630 H 1 UNK 0.0465 17 H6 -3.7217 1.2123 2.1466 H 1 UNK 0.0465 18 H7 2.1583 3.7903 0.4761 H 1 UNK 0.0426 19 H8 1.9146 4.7841 -0.9403 H 1 UNK 0.0426 20 H9 2.1919 3.0677 -1.1145 H 1 UNK 0.0426 @BOND 1 4 5 2 2 10 3 1 3 3 2 am 4 5 6 am 5 6 7 1 6 6 9 1 7 7 2 1 8 7 8 1 9 2 1 2 10 8 9 1 11 3 11 1 12 5 12 1 13 7 13 1 14 8 14 1 15 8 15 1 16 9 16 1 17 9 17 1 18 10 18 1 19 10 19 1 20 10 20 1 @MOLECULE FDBF03248 32 33 0 0 0 SMALL GASTEIGER @ATOM 1 O -1.6020 0.8410 -1.4450 O.2 1 UNK -0.2756 2 C -2.1100 0.7090 -0.3330 C.2 1 UNK 0.2158 3 N -2.2530 1.7240 0.5720 N.am 1 UNK -0.3014 4 C1 -1.8640 3.1190 0.5820 C.3 1 UNK 0.0161 5 C2 -2.7650 3.2660 1.8140 C.3 1 UNK -0.0213 6 C3 -2.8210 1.7370 1.9050 C.3 1 UNK 0.0161 7 C4 -2.6290 -0.6220 0.1400 C.3 1 UNK 0.0270 8 C5 -3.7210 -1.1260 -0.8010 C.3 1 UNK -0.0328 9 C6 -4.2310 -2.5030 -0.3530 C.3 1 UNK -0.0498 10 C7 -5.3610 -3.0050 -1.2480 C.3 1 UNK -0.0528 11 C8 -6.5020 -1.9950 -1.3340 C.3 1 UNK -0.0530 12 C9 -6.0040 -0.6230 -1.7770 C.3 1 UNK -0.0528 13 C10 -4.8750 -0.1170 -0.8830 C.3 1 UNK -0.0498 14 H -2.1775 3.6794 -0.2739 H 1 UNK 0.0465 15 H1 -0.8388 3.4255 0.5850 H 1 UNK 0.0465 16 H2 -3.7080 3.7326 1.6195 H 1 UNK 0.0295 17 H3 -2.4661 3.8608 2.6518 H 1 UNK 0.0295 18 H4 -2.1992 1.3085 2.6630 H 1 UNK 0.0465 19 H5 -3.7217 1.2123 2.1466 H 1 UNK 0.0465 20 H6 -1.8254 -1.3282 0.1595 H 1 UNK 0.0361 21 H7 -3.0388 -0.5084 1.1218 H 1 UNK 0.0361 22 H8 -3.2990 -1.2294 -1.7788 H 1 UNK 0.0305 23 H9 -3.4217 -3.2019 -0.3914 H 1 UNK 0.0268 24 H10 -4.6105 -2.4103 0.6431 H 1 UNK 0.0268 25 H11 -4.9749 -3.1769 -2.2310 H 1 UNK 0.0265 26 H12 -5.7461 -3.9091 -0.8246 H 1 UNK 0.0265 27 H13 -7.2249 -2.3468 -2.0401 H 1 UNK 0.0265 28 H14 -6.9358 -1.8959 -0.3609 H 1 UNK 0.0265 29 H15 -6.8171 0.0712 -1.7352 H 1 UNK 0.0265 30 H16 -5.6261 -0.7111 -2.7742 H 1 UNK 0.0265 31 H17 -5.2602 0.0501 0.1012 H 1 UNK 0.0268 32 H18 -4.4959 0.7902 -1.3052 H 1 UNK 0.0268 @BOND 1 12 11 1 2 12 13 1 3 1 2 2 4 11 10 1 5 10 9 1 6 13 8 1 7 8 9 1 8 8 7 1 9 2 7 1 10 2 3 am 11 3 4 1 12 3 6 1 13 4 5 1 14 5 6 1 15 4 14 1 16 4 15 1 17 5 16 1 18 5 17 1 19 6 18 1 20 6 19 1 21 7 20 1 22 7 21 1 23 8 22 1 24 9 23 1 25 9 24 1 26 10 25 1 27 10 26 1 28 11 27 1 29 11 28 1 30 12 29 1 31 12 30 1 32 13 31 1 33 13 32 1 @MOLECULE FDBF03249 21 21 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.5110 2.5470 -0.6750 C.ar 1 UNK -0.0504 2 C1 2.7870 2.0630 -1.9540 C.ar 1 UNK -0.0580 3 C2 3.5060 0.8780 -2.1110 C.ar 1 UNK -0.0464 4 C3 3.9480 0.1770 -0.9900 C.ar 1 UNK 0.0695 5 C4 3.6720 0.6600 0.2890 C.ar 1 UNK -0.0464 6 C5 2.9530 1.8450 0.4460 C.ar 1 UNK -0.0580 7 C6 1.7370 3.8220 -0.5070 C.3 1 UNK -0.0397 8 N 5.6440 -1.4290 -0.1910 N.2 1 UNK -0.0954 9 N1 4.4550 -1.8060 -2.2210 N.4 1 UNK -0.1291 10 C7 4.6970 -1.0590 -1.1540 C.2 1 UNK 0.3476 11 O 5.2440 -2.9610 -2.2480 O.3 1 UNK -0.2093 12 H 2.4593 2.5816 -2.7839 H 1 UNK 0.0620 13 H1 3.7107 0.5202 -3.0571 H 1 UNK 0.0626 14 H2 3.9995 0.1410 1.1187 H 1 UNK 0.0626 15 H3 2.7480 2.2024 1.3922 H 1 UNK 0.0620 16 H4 1.4848 4.2156 -1.4695 H 1 UNK 0.0278 17 H5 2.3334 4.5339 0.0244 H 1 UNK 0.0278 18 H6 0.8410 3.6254 0.0439 H 1 UNK 0.0278 19 H7 6.1536 -2.2646 -0.2974 H 1 UNK 0.3635 20 H8 3.7959 -1.5750 -2.9149 H 1 UNK 0.3483 21 H9 5.8174 -2.9792 -1.4658 H 1 UNK 0.2712 @BOND 1 11 9 1 2 9 10 1 3 3 2 ar 4 3 4 ar 5 2 1 ar 6 10 4 1 7 10 8 2 8 4 5 ar 9 1 7 1 10 1 6 ar 11 5 6 ar 12 2 12 1 13 3 13 1 14 5 14 1 15 6 15 1 16 7 16 1 17 7 17 1 18 7 18 1 19 8 19 1 20 9 20 1 21 11 21 1 @MOLECULE FDBF03250 19 19 0 0 0 SMALL GASTEIGER @ATOM 1 N -1.5080 -1.5480 0.1600 N.4 1 UNK 0.2251 2 O -1.6020 0.8410 -1.4450 O.2 1 UNK -0.2697 3 C -2.1100 0.7090 -0.3330 C.2 1 UNK 0.2606 4 N1 -2.2530 1.7240 0.5720 N.am 1 UNK -0.2970 5 C1 -1.8640 3.1190 0.5820 C.3 1 UNK 0.0163 6 C2 -2.7650 3.2660 1.8140 C.3 1 UNK -0.0213 7 C3 -2.8210 1.7370 1.9050 C.3 1 UNK 0.0163 8 C4 -2.6290 -0.6220 0.1400 C.3 1 UNK 0.0427 9 H -1.8283 -2.4629 0.4775 H 1 UNK 0.1999 10 H1 -0.7905 -1.1995 0.7957 H 1 UNK 0.1999 11 H2 -1.1189 -1.6311 -0.7792 H 1 UNK 0.1999 12 H3 -2.1775 3.6794 -0.2739 H 1 UNK 0.0465 13 H4 -0.8388 3.4255 0.5850 H 1 UNK 0.0465 14 H5 -3.7080 3.7326 1.6195 H 1 UNK 0.0295 15 H6 -2.4661 3.8608 2.6518 H 1 UNK 0.0295 16 H7 -2.1992 1.3085 2.6630 H 1 UNK 0.0465 17 H8 -3.7217 1.2123 2.1466 H 1 UNK 0.0465 18 H9 -3.3845 -0.9778 -0.5289 H 1 UNK 0.0911 19 H10 -3.0605 -0.5326 1.1150 H 1 UNK 0.0911 @BOND 1 2 3 2 2 3 8 1 3 3 4 am 4 8 1 1 5 4 5 1 6 4 7 1 7 5 6 1 8 6 7 1 9 1 9 1 10 1 10 1 11 1 11 1 12 5 12 1 13 5 13 1 14 6 14 1 15 6 15 1 16 7 16 1 17 7 17 1 18 8 18 1 19 8 19 1 @MOLECULE FDBF03251 35 36 0 0 0 SMALL GASTEIGER @ATOM 1 N -1.5080 -1.5480 0.1600 N.4 1 UNK 0.2276 2 O -1.6020 0.8410 -1.4450 O.2 1 UNK -0.2694 3 C -2.1100 0.7090 -0.3330 C.2 1 UNK 0.2640 4 N1 -2.2530 1.7240 0.5720 N.am 1 UNK -0.2968 5 C1 -1.8640 3.1190 0.5820 C.3 1 UNK 0.0163 6 C2 -2.7650 3.2660 1.8140 C.3 1 UNK -0.0213 7 C3 -2.8210 1.7370 1.9050 C.3 1 UNK 0.0163 8 C4 -2.6290 -0.6220 0.1400 C.3 1 UNK 0.0562 9 C5 -3.7210 -1.1260 -0.8010 C.3 1 UNK 0.0106 10 C6 -4.2310 -2.5030 -0.3530 C.3 1 UNK -0.0446 11 C7 -5.3610 -3.0050 -1.2480 C.3 1 UNK -0.0526 12 C8 -6.5020 -1.9950 -1.3340 C.3 1 UNK -0.0530 13 C9 -6.0040 -0.6230 -1.7770 C.3 1 UNK -0.0526 14 C10 -4.8750 -0.1170 -0.8830 C.3 1 UNK -0.0446 15 H -1.8283 -2.4629 0.4775 H 1 UNK 0.2002 16 H1 -0.7905 -1.1995 0.7957 H 1 UNK 0.2002 17 H2 -1.1189 -1.6311 -0.7792 H 1 UNK 0.2002 18 H3 -2.1775 3.6794 -0.2739 H 1 UNK 0.0465 19 H4 -0.8388 3.4255 0.5850 H 1 UNK 0.0465 20 H5 -3.7080 3.7326 1.6195 H 1 UNK 0.0295 21 H6 -2.4661 3.8608 2.6518 H 1 UNK 0.0295 22 H7 -2.1992 1.3085 2.6630 H 1 UNK 0.0465 23 H8 -3.7217 1.2123 2.1466 H 1 UNK 0.0465 24 H9 -3.0561 -0.5342 1.1171 H 1 UNK 0.0951 25 H10 -3.2990 -1.2294 -1.7788 H 1 UNK 0.0360 26 H11 -3.4217 -3.2019 -0.3914 H 1 UNK 0.0270 27 H12 -4.6105 -2.4103 0.6431 H 1 UNK 0.0270 28 H13 -4.9749 -3.1769 -2.2310 H 1 UNK 0.0265 29 H14 -5.7461 -3.9091 -0.8246 H 1 UNK 0.0265 30 H15 -7.2249 -2.3468 -2.0401 H 1 UNK 0.0265 31 H16 -6.9358 -1.8959 -0.3609 H 1 UNK 0.0265 32 H17 -6.8171 0.0712 -1.7352 H 1 UNK 0.0265 33 H18 -5.6261 -0.7111 -2.7742 H 1 UNK 0.0265 34 H19 -5.2602 0.0501 0.1012 H 1 UNK 0.0270 35 H20 -4.4959 0.7902 -1.3052 H 1 UNK 0.0270 @BOND 1 13 12 1 2 13 14 1 3 2 3 2 4 12 11 1 5 11 10 1 6 14 9 1 7 9 10 1 8 9 8 1 9 3 8 1 10 3 4 am 11 8 1 1 12 4 5 1 13 4 7 1 14 5 6 1 15 6 7 1 16 1 15 1 17 1 16 1 18 1 17 1 19 5 18 1 20 5 19 1 21 6 20 1 22 6 21 1 23 7 22 1 24 7 23 1 25 8 24 1 26 9 25 1 27 10 26 1 28 10 27 1 29 11 28 1 30 11 29 1 31 12 30 1 32 12 31 1 33 13 32 1 34 13 33 1 35 14 34 1 36 14 35 1 @MOLECULE FDBF03252 27 27 0 0 0 SMALL GASTEIGER @ATOM 1 N -1.5080 -1.5480 0.1600 N.4 1 UNK 0.2250 2 C -0.7030 -1.3700 1.3610 C.3 1 UNK -0.0449 3 C1 -2.6290 -0.6220 0.1400 C.3 1 UNK -0.0310 4 C2 -3.7210 -1.1260 -0.8010 C.3 1 UNK -0.0008 5 C3 -4.2310 -2.5030 -0.3530 C.3 1 UNK -0.0454 6 C4 -5.3610 -3.0050 -1.2480 C.3 1 UNK -0.0526 7 C5 -6.5020 -1.9950 -1.3340 C.3 1 UNK -0.0530 8 C6 -6.0040 -0.6230 -1.7770 C.3 1 UNK -0.0526 9 C7 -4.8750 -0.1170 -0.8830 C.3 1 UNK -0.0454 10 H -0.9243 -1.3825 -0.6600 H 1 UNK 0.2011 11 H1 -1.8738 -2.5001 0.1530 H 1 UNK 0.2011 12 H2 -0.3113 -0.3745 1.3835 H 1 UNK 0.0777 13 H3 0.1051 -2.0713 1.3559 H 1 UNK 0.0777 14 H4 -1.3116 -1.5335 2.2258 H 1 UNK 0.0777 15 H5 -3.0294 -0.5321 1.1282 H 1 UNK 0.0816 16 H6 -2.2856 0.3304 -0.2064 H 1 UNK 0.0816 17 H7 -3.2990 -1.2294 -1.7788 H 1 UNK 0.0352 18 H8 -3.4217 -3.2019 -0.3914 H 1 UNK 0.0270 19 H9 -4.6105 -2.4103 0.6431 H 1 UNK 0.0270 20 H10 -4.9749 -3.1769 -2.2310 H 1 UNK 0.0265 21 H11 -5.7461 -3.9091 -0.8246 H 1 UNK 0.0265 22 H12 -7.2249 -2.3468 -2.0401 H 1 UNK 0.0265 23 H13 -6.9358 -1.8959 -0.3609 H 1 UNK 0.0265 24 H14 -6.8171 0.0712 -1.7352 H 1 UNK 0.0265 25 H15 -5.6261 -0.7111 -2.7742 H 1 UNK 0.0265 26 H16 -5.2602 0.0501 0.1012 H 1 UNK 0.0270 27 H17 -4.4959 0.7902 -1.3052 H 1 UNK 0.0270 @BOND 1 8 7 1 2 8 9 1 3 7 6 1 4 6 5 1 5 9 4 1 6 4 5 1 7 4 3 1 8 3 1 1 9 1 2 1 10 1 10 1 11 1 11 1 12 2 12 1 13 2 13 1 14 2 14 1 15 3 15 1 16 3 16 1 17 4 17 1 18 5 18 1 19 5 19 1 20 6 20 1 21 6 21 1 22 7 22 1 23 7 23 1 24 8 24 1 25 8 25 1 26 9 26 1 27 9 27 1 @MOLECULE FDBF03253 22 22 0 0 0 SMALL GASTEIGER @ATOM 1 N -1.5080 -1.5480 0.1600 N.4 1 UNK 0.2314 2 O -1.6020 0.8410 -1.4450 O.2 1 UNK -0.2697 3 C -2.1100 0.7090 -0.3330 C.2 1 UNK 0.2607 4 N1 -2.2530 1.7240 0.5720 N.am 1 UNK -0.2970 5 C1 -1.8640 3.1190 0.5820 C.3 1 UNK 0.0163 6 C2 -2.7650 3.2660 1.8140 C.3 1 UNK -0.0213 7 C3 -2.8210 1.7370 1.9050 C.3 1 UNK 0.0163 8 C4 -0.7030 -1.3700 1.3610 C.3 1 UNK -0.0444 9 C5 -2.6290 -0.6220 0.1400 C.3 1 UNK 0.0441 10 H -0.9243 -1.3825 -0.6600 H 1 UNK 0.2016 11 H1 -1.8738 -2.5001 0.1530 H 1 UNK 0.2016 12 H2 -2.1775 3.6794 -0.2739 H 1 UNK 0.0465 13 H3 -0.8388 3.4255 0.5850 H 1 UNK 0.0465 14 H4 -3.7080 3.7326 1.6195 H 1 UNK 0.0295 15 H5 -2.4661 3.8608 2.6518 H 1 UNK 0.0295 16 H6 -2.1992 1.3085 2.6630 H 1 UNK 0.0465 17 H7 -3.7217 1.2123 2.1466 H 1 UNK 0.0465 18 H8 -0.3113 -0.3745 1.3835 H 1 UNK 0.0777 19 H9 0.1051 -2.0713 1.3559 H 1 UNK 0.0777 20 H10 -1.3116 -1.5335 2.2258 H 1 UNK 0.0777 21 H11 -3.3845 -0.9778 -0.5289 H 1 UNK 0.0912 22 H12 -3.0605 -0.5326 1.1150 H 1 UNK 0.0912 @BOND 1 2 3 2 2 3 9 1 3 3 4 am 4 9 1 1 5 1 8 1 6 4 5 1 7 4 7 1 8 5 6 1 9 6 7 1 10 1 10 1 11 1 11 1 12 5 12 1 13 5 13 1 14 6 14 1 15 6 15 1 16 7 16 1 17 7 17 1 18 8 18 1 19 8 19 1 20 8 20 1 21 9 21 1 22 9 22 1 @MOLECULE FDBF03254 23 23 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.1990 3.3330 1.8680 O.2 1 UNK -0.2738 2 C -0.3550 3.3550 0.7640 C.2 1 UNK 0.2334 3 N 0.3130 3.5840 -0.4290 N.am 1 UNK -0.3168 4 O1 -1.6020 0.8410 -1.4450 O.2 1 UNK -0.2759 5 C1 -2.1100 0.7090 -0.3330 C.2 1 UNK 0.2131 6 N1 -2.2530 1.7240 0.5720 N.am 1 UNK -0.2900 7 C2 -1.8640 3.1190 0.5820 C.3 1 UNK 0.1035 8 C3 -2.7650 3.2660 1.8140 C.3 1 UNK -0.0099 9 C4 -2.8210 1.7370 1.9050 C.3 1 UNK 0.0176 10 C5 -2.6290 -0.6220 0.1400 C.3 1 UNK 0.0124 11 C6 1.7370 3.8220 -0.5070 C.3 1 UNK 0.0001 12 H -0.2080 3.5846 -1.2644 H 1 UNK 0.1484 13 H1 -1.9785 3.7735 -0.2567 H 1 UNK 0.0597 14 H2 -3.7080 3.7326 1.6195 H 1 UNK 0.0303 15 H3 -2.4661 3.8608 2.6518 H 1 UNK 0.0303 16 H4 -2.1992 1.3085 2.6630 H 1 UNK 0.0465 17 H5 -3.7217 1.2123 2.1466 H 1 UNK 0.0465 18 H6 -2.4787 -1.3555 -0.6244 H 1 UNK 0.0323 19 H7 -3.6738 -0.5410 0.3561 H 1 UNK 0.0323 20 H8 -2.1035 -0.9158 1.0246 H 1 UNK 0.0323 21 H9 2.1583 3.7903 0.4761 H 1 UNK 0.0426 22 H10 1.9146 4.7841 -0.9403 H 1 UNK 0.0426 23 H11 2.1919 3.0677 -1.1145 H 1 UNK 0.0426 @BOND 1 4 5 2 2 11 3 1 3 3 2 am 4 5 10 1 5 5 6 am 6 6 7 1 7 6 9 1 8 7 2 1 9 7 8 1 10 2 1 2 11 8 9 1 12 3 12 1 13 7 13 1 14 8 14 1 15 8 15 1 16 9 16 1 17 9 17 1 18 10 18 1 19 10 19 1 20 10 20 1 21 11 21 1 22 11 22 1 23 11 23 1 @MOLECULE FDBF03255 13 13 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 0.2025 3 N -2.2530 1.7240 0.5720 N.am 1 UNK -0.3039 4 C1 -1.8640 3.1190 0.5820 C.3 1 UNK 0.0158 5 C2 -2.7650 3.2660 1.8140 C.3 1 UNK -0.0213 6 C3 -2.8210 1.7370 1.9050 C.3 1 UNK 0.0158 7 H -2.4502 -0.2279 -0.0656 H 1 UNK 0.1253 8 H1 -2.1775 3.6794 -0.2739 H 1 UNK 0.0465 9 H2 -0.8388 3.4255 0.5850 H 1 UNK 0.0465 10 H3 -3.7080 3.7326 1.6195 H 1 UNK 0.0295 11 H4 -2.4661 3.8608 2.6518 H 1 UNK 0.0295 12 H5 -2.1992 1.3085 2.6630 H 1 UNK 0.0465 13 H6 -3.7217 1.2123 2.1466 H 1 UNK 0.0465 @BOND 1 1 2 2 2 2 3 am 3 3 4 1 4 3 6 1 5 4 5 1 6 5 6 1 7 2 7 1 8 4 8 1 9 4 9 1 10 5 10 1 11 5 11 1 12 6 12 1 13 6 13 1 @MOLECULE FDBF03256 33 34 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.5530 0.9040 -0.1260 C.ar 1 UNK 0.0300 2 C1 4.1860 -0.3510 -0.0270 C.ar 1 UNK -0.0407 3 C2 5.5760 -0.4520 0.0290 C.ar 1 UNK -0.0600 4 C3 6.3620 0.7000 -0.0130 C.ar 1 UNK -0.0616 5 C4 5.7570 1.9530 -0.1120 C.ar 1 UNK -0.0600 6 C5 4.3670 2.0540 -0.1670 C.ar 1 UNK -0.0407 7 C6 -2.8740 0.7760 0.7970 C.3 1 UNK -0.0245 8 C7 -2.0660 1.1050 -0.4490 C.3 1 UNK -0.0347 9 N -0.6730 1.3750 -0.0950 N.4 1 UNK 0.2373 10 C8 -0.0590 0.1920 0.5200 C.3 1 UNK -0.0158 11 C9 1.3820 0.4800 0.9470 C.3 1 UNK 0.0525 12 N1 2.1590 1.0060 -0.1830 N.pl3 1 UNK -0.3198 13 C10 1.5390 2.1140 -0.9160 C.3 1 UNK 0.0525 14 C11 0.0930 1.7740 -1.2830 C.3 1 UNK -0.0158 15 H 3.6125 -1.2084 0.0045 H 1 UNK 0.0636 16 H1 6.0233 -1.3792 0.1015 H 1 UNK 0.0618 17 H2 7.3904 0.6251 0.0292 H 1 UNK 0.0618 18 H3 6.3379 2.8053 -0.1445 H 1 UNK 0.0618 19 H4 3.9277 2.9851 -0.2388 H 1 UNK 0.0636 20 H5 -3.8896 0.5811 0.5223 H 1 UNK 0.0281 21 H6 -2.8401 1.6046 1.4732 H 1 UNK 0.0281 22 H7 -2.4607 -0.0891 1.2720 H 1 UNK 0.0281 23 H8 -2.1042 0.2753 -1.1235 H 1 UNK 0.0812 24 H9 -2.4816 1.9748 -0.9133 H 1 UNK 0.0812 25 H10 -0.6594 2.1410 0.5784 H 1 UNK 0.2034 26 H11 -0.0603 -0.6105 -0.1877 H 1 UNK 0.0830 27 H12 -0.6250 -0.0726 1.3886 H 1 UNK 0.0830 28 H13 1.3774 1.2015 1.7371 H 1 UNK 0.0516 29 H14 1.8321 -0.4313 1.2815 H 1 UNK 0.0516 30 H15 1.5494 2.9908 -0.3029 H 1 UNK 0.0516 31 H16 2.0923 2.2851 -1.8157 H 1 UNK 0.0516 32 H17 0.0911 0.9683 -1.9871 H 1 UNK 0.0830 33 H18 -0.3642 2.6438 -1.7064 H 1 UNK 0.0830 @BOND 1 14 13 1 2 14 9 1 3 13 12 1 4 8 9 1 5 8 7 1 6 12 1 1 7 12 11 1 8 6 1 ar 9 6 5 ar 10 1 2 ar 11 5 4 ar 12 9 10 1 13 2 3 ar 14 4 3 ar 15 10 11 1 16 2 15 1 17 3 16 1 18 4 17 1 19 5 18 1 20 6 19 1 21 7 20 1 22 7 21 1 23 7 22 1 24 8 23 1 25 8 24 1 26 9 25 1 27 10 26 1 28 10 27 1 29 11 28 1 30 11 29 1 31 13 30 1 32 13 31 1 33 14 32 1 34 14 33 1 @MOLECULE FDBF03258 36 37 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.5530 0.9040 -0.1260 C.ar 1 UNK 0.0305 2 C1 4.1860 -0.3510 -0.0270 C.ar 1 UNK -0.0290 3 C2 5.5760 -0.4520 0.0290 C.ar 1 UNK 0.0566 4 C3 6.3620 0.7000 -0.0130 C.ar 1 UNK -0.0500 5 C4 5.7570 1.9530 -0.1120 C.ar 1 UNK -0.0595 6 C5 4.3670 2.0540 -0.1670 C.ar 1 UNK -0.0406 7 C6 -2.8740 0.7760 0.7970 C.3 1 UNK -0.0245 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 0.4175 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 -0.0347 13 N -0.6730 1.3750 -0.0950 N.4 1 UNK 0.2373 14 C9 -0.0590 0.1920 0.5200 C.3 1 UNK -0.0158 15 C10 1.3820 0.4800 0.9470 C.3 1 UNK 0.0525 16 N1 2.1590 1.0060 -0.1830 N.pl3 1 UNK -0.3197 17 C11 1.5390 2.1140 -0.9160 C.3 1 UNK 0.0525 18 C12 0.0930 1.7740 -1.2830 C.3 1 UNK -0.0158 19 H 3.6125 -1.2084 0.0045 H 1 UNK 0.0641 20 H1 7.3904 0.6251 0.0292 H 1 UNK 0.0623 21 H2 6.3379 2.8053 -0.1445 H 1 UNK 0.0618 22 H3 3.9277 2.9851 -0.2388 H 1 UNK 0.0636 23 H4 -3.8896 0.5811 0.5223 H 1 UNK 0.0281 24 H5 -2.8401 1.6046 1.4732 H 1 UNK 0.0281 25 H6 -2.4607 -0.0891 1.2720 H 1 UNK 0.0281 26 H7 -2.1042 0.2753 -1.1235 H 1 UNK 0.0812 27 H8 -2.4816 1.9748 -0.9133 H 1 UNK 0.0812 28 H9 -0.6594 2.1410 0.5784 H 1 UNK 0.2034 29 H10 -0.0603 -0.6105 -0.1877 H 1 UNK 0.0830 30 H11 -0.6250 -0.0726 1.3886 H 1 UNK 0.0830 31 H12 1.3774 1.2015 1.7371 H 1 UNK 0.0516 32 H13 1.8321 -0.4313 1.2815 H 1 UNK 0.0516 33 H14 1.5494 2.9908 -0.3029 H 1 UNK 0.0516 34 H15 2.0923 2.2851 -1.8157 H 1 UNK 0.0516 35 H16 0.0911 0.9683 -1.9871 H 1 UNK 0.0830 36 H17 -0.3642 2.6438 -1.7064 H 1 UNK 0.0830 @BOND 1 18 17 1 2 18 13 1 3 11 9 1 4 17 16 1 5 12 13 1 6 12 7 1 7 16 1 1 8 16 15 1 9 6 1 ar 10 6 5 ar 11 1 2 ar 12 5 4 ar 13 13 14 1 14 2 3 ar 15 4 3 ar 16 3 9 1 17 9 8 1 18 9 10 1 19 14 15 1 20 2 19 1 21 4 20 1 22 5 21 1 23 6 22 1 24 7 23 1 25 7 24 1 26 7 25 1 27 12 26 1 28 12 27 1 29 13 28 1 30 14 29 1 31 14 30 1 32 15 31 1 33 15 32 1 34 17 33 1 35 17 34 1 36 18 35 1 37 18 36 1 @MOLECULE FDBF03260 24 24 0 0 0 SMALL GASTEIGER @ATOM 1 O 9.9670 4.4290 0.5240 O.3 1 UNK -0.3670 2 O1 10.0260 6.6680 1.2720 O.3 1 UNK -0.3460 3 C 9.6180 5.7840 0.2170 C.3 1 UNK 0.1569 4 C1 8.0900 5.8340 -0.0130 C.3 1 UNK 0.0032 5 C2 7.4010 6.8230 0.9490 C.3 1 UNK -0.0108 6 C3 8.1230 8.1870 0.8650 C.3 1 UNK 0.0839 7 O2 7.5890 9.0950 1.8340 O.3 1 UNK -0.3890 8 C4 9.6590 8.0200 0.9690 C.3 1 UNK 0.0849 9 C5 10.2730 8.9700 2.0160 C.3 1 UNK -0.0361 10 C6 7.4740 6.2710 2.3870 C.3 1 UNK -0.0598 11 H 9.6829 3.8499 -0.2004 H 1 UNK 0.2125 12 H1 10.1258 6.1124 -0.6657 H 1 UNK 0.0907 13 H2 7.6834 4.8568 0.1443 H 1 UNK 0.0317 14 H3 7.9140 6.1655 -1.0150 H 1 UNK 0.0317 15 H4 6.3737 6.9478 0.6771 H 1 UNK 0.0325 16 H5 7.9401 8.6162 -0.0979 H 1 UNK 0.0622 17 H6 7.7355 8.7402 2.7248 H 1 UNK 0.2099 18 H7 10.0530 8.2757 0.0076 H 1 UNK 0.0620 19 H8 9.8895 8.7283 2.9852 H 1 UNK 0.0255 20 H9 10.0183 9.9806 1.7735 H 1 UNK 0.0255 21 H10 11.3374 8.8606 2.0161 H 1 UNK 0.0255 22 H11 8.4984 6.1427 2.6682 H 1 UNK 0.0233 23 H12 6.9707 5.3279 2.4330 H 1 UNK 0.0233 24 H13 7.0036 6.9594 3.0576 H 1 UNK 0.0233 @BOND 1 4 3 1 2 4 5 1 3 3 1 1 4 3 2 1 5 6 5 1 6 6 8 1 7 6 7 1 8 5 10 1 9 8 2 1 10 8 9 1 11 1 11 1 12 3 12 1 13 4 13 1 14 4 14 1 15 5 15 1 16 6 16 1 17 7 17 1 18 8 18 1 19 9 19 1 20 9 20 1 21 9 21 1 22 10 22 1 23 10 23 1 24 10 24 1 @MOLECULE FDBF03262 29 29 0 0 0 SMALL GASTEIGER @ATOM 1 O 10.0260 6.6680 1.2720 O.3 1 UNK -0.3738 2 C 9.6180 5.7840 0.2170 C.3 1 UNK 0.0536 3 C1 8.0900 5.8340 -0.0130 C.3 1 UNK 0.0188 4 C2 7.4010 6.8230 0.9490 C.3 1 UNK 0.0161 5 C3 8.1230 8.1870 0.8650 C.3 1 UNK 0.1258 6 O1 7.5890 9.0950 1.8340 O.3 1 UNK -0.3833 7 C4 9.6590 8.0200 0.9690 C.3 1 UNK 0.0873 8 C5 10.2730 8.9700 2.0160 C.3 1 UNK -0.0360 9 C6 7.4740 6.2710 2.3870 C.3 1 UNK -0.0162 10 N 5.9810 6.9710 0.5870 N.4 1 UNK 0.2309 11 C7 5.7990 7.5650 -0.7470 C.3 1 UNK -0.0443 12 H 10.1141 6.0706 -0.6867 H 1 UNK 0.0562 13 H1 9.8801 4.7856 0.4987 H 1 UNK 0.0562 14 H2 7.6834 4.8568 0.1443 H 1 UNK 0.0346 15 H3 7.9140 6.1655 -1.0150 H 1 UNK 0.0346 16 H4 7.9401 8.6162 -0.0979 H 1 UNK 0.0679 17 H5 7.7355 8.7402 2.7248 H 1 UNK 0.2102 18 H6 10.0530 8.2757 0.0076 H 1 UNK 0.0621 19 H7 9.8895 8.7283 2.9852 H 1 UNK 0.0255 20 H8 10.0183 9.9806 1.7735 H 1 UNK 0.0255 21 H9 11.3374 8.8606 2.0161 H 1 UNK 0.0255 22 H10 6.9714 5.3275 2.4328 H 1 UNK 0.0288 23 H11 7.0029 6.9590 3.0575 H 1 UNK 0.0288 24 H12 8.4984 6.1434 2.6685 H 1 UNK 0.0288 25 H13 5.5429 6.0499 0.5976 H 1 UNK 0.2017 26 H14 5.5513 7.5982 1.2670 H 1 UNK 0.2017 27 H15 6.2408 6.9279 -1.4844 H 1 UNK 0.0777 28 H16 6.2699 8.5253 -0.7771 H 1 UNK 0.0777 29 H17 4.7540 7.6737 -0.9495 H 1 UNK 0.0777 @BOND 1 11 10 1 2 3 2 1 3 3 4 1 4 2 1 1 5 10 4 1 6 5 4 1 7 5 7 1 8 5 6 1 9 4 9 1 10 7 1 1 11 7 8 1 12 2 12 1 13 2 13 1 14 3 14 1 15 3 15 1 16 5 16 1 17 6 17 1 18 7 18 1 19 8 19 1 20 8 20 1 21 8 21 1 22 9 22 1 23 9 23 1 24 9 24 1 25 10 25 1 26 10 26 1 27 11 27 1 28 11 28 1 29 11 29 1 @MOLECULE FDBF03263 39 40 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.7130 8.6300 -0.6590 C.ar 1 UNK -0.0030 2 C1 3.3860 8.3000 -0.9440 C.ar 1 UNK -0.0535 3 C2 2.3890 9.2740 -0.8490 C.ar 1 UNK -0.0613 4 C3 2.7120 10.5810 -0.4710 C.ar 1 UNK -0.0617 5 C4 4.0440 10.9090 -0.1990 C.ar 1 UNK -0.0613 6 C5 5.0440 9.9370 -0.2920 C.ar 1 UNK -0.0535 7 C6 5.7990 7.5650 -0.7470 C.3 1 UNK -0.0071 8 N 5.9810 6.9710 0.5870 N.4 1 UNK 0.2364 9 O 10.0260 6.6680 1.2720 O.3 1 UNK -0.3738 10 C7 9.6180 5.7840 0.2170 C.3 1 UNK 0.0536 11 C8 8.0900 5.8340 -0.0130 C.3 1 UNK 0.0188 12 C9 7.4010 6.8230 0.9490 C.3 1 UNK 0.0167 13 C10 8.1230 8.1870 0.8650 C.3 1 UNK 0.1258 14 O1 7.5890 9.0950 1.8340 O.3 1 UNK -0.3833 15 C11 9.6590 8.0200 0.9690 C.3 1 UNK 0.0873 16 C12 10.2730 8.9700 2.0160 C.3 1 UNK -0.0360 17 C13 7.4740 6.2710 2.3870 C.3 1 UNK -0.0162 18 H 3.1422 7.3373 -1.2246 H 1 UNK 0.0622 19 H1 1.4091 9.0277 -1.0589 H 1 UNK 0.0618 20 H2 1.9735 11.2977 -0.3934 H 1 UNK 0.0618 21 H3 4.2899 11.8740 0.0719 H 1 UNK 0.0618 22 H4 6.0254 10.1842 -0.0899 H 1 UNK 0.0622 23 H5 6.7160 8.0108 -1.0716 H 1 UNK 0.0867 24 H6 5.5146 6.8090 -1.4488 H 1 UNK 0.0867 25 H7 5.5429 6.0499 0.5976 H 1 UNK 0.2023 26 H8 5.5513 7.5982 1.2670 H 1 UNK 0.2023 27 H9 10.1141 6.0706 -0.6867 H 1 UNK 0.0562 28 H10 9.8801 4.7856 0.4987 H 1 UNK 0.0562 29 H11 7.6834 4.8568 0.1443 H 1 UNK 0.0346 30 H12 7.9140 6.1655 -1.0150 H 1 UNK 0.0346 31 H13 7.9401 8.6162 -0.0979 H 1 UNK 0.0679 32 H14 7.7355 8.7402 2.7248 H 1 UNK 0.2102 33 H15 10.0530 8.2757 0.0076 H 1 UNK 0.0621 34 H16 9.8895 8.7283 2.9852 H 1 UNK 0.0255 35 H17 10.0183 9.9806 1.7735 H 1 UNK 0.0255 36 H18 11.3374 8.8606 2.0161 H 1 UNK 0.0255 37 H19 6.9714 5.3275 2.4328 H 1 UNK 0.0288 38 H20 7.0029 6.9590 3.0575 H 1 UNK 0.0288 39 H21 8.4984 6.1434 2.6685 H 1 UNK 0.0288 @BOND 1 2 3 ar 2 2 1 ar 3 3 4 ar 4 7 1 1 5 7 8 1 6 1 6 ar 7 4 5 ar 8 6 5 ar 9 11 10 1 10 11 12 1 11 10 9 1 12 8 12 1 13 13 12 1 14 13 15 1 15 13 14 1 16 12 17 1 17 15 9 1 18 15 16 1 19 2 18 1 20 3 19 1 21 4 20 1 22 5 21 1 23 6 22 1 24 7 23 1 25 7 24 1 26 8 25 1 27 8 26 1 28 10 27 1 29 10 28 1 30 11 29 1 31 11 30 1 32 13 31 1 33 14 32 1 34 15 33 1 35 16 34 1 36 16 35 1 37 16 36 1 38 17 37 1 39 17 38 1 40 17 39 1 @MOLECULE FDBF03264 23 23 0 0 0 SMALL GASTEIGER @ATOM 1 O 10.0260 6.6680 1.2720 O.3 1 UNK -0.3743 2 C 9.6180 5.7840 0.2170 C.3 1 UNK 0.0484 3 C1 8.0900 5.8340 -0.0130 C.3 1 UNK -0.0244 4 C2 7.4010 6.8230 0.9490 C.3 1 UNK -0.0133 5 C3 8.1230 8.1870 0.8650 C.3 1 UNK 0.0837 6 O1 7.5890 9.0950 1.8340 O.3 1 UNK -0.3890 7 C4 9.6590 8.0200 0.9690 C.3 1 UNK 0.0819 8 C5 10.2730 8.9700 2.0160 C.3 1 UNK -0.0362 9 C6 7.4740 6.2710 2.3870 C.3 1 UNK -0.0599 10 H 9.8971 4.7839 0.4754 H 1 UNK 0.0560 11 H1 10.1012 6.0964 -0.6851 H 1 UNK 0.0560 12 H2 7.6834 4.8568 0.1443 H 1 UNK 0.0291 13 H3 7.9140 6.1655 -1.0150 H 1 UNK 0.0291 14 H4 6.3737 6.9478 0.6771 H 1 UNK 0.0324 15 H5 7.9401 8.6162 -0.0979 H 1 UNK 0.0622 16 H6 7.7355 8.7402 2.7248 H 1 UNK 0.2099 17 H7 10.0530 8.2757 0.0076 H 1 UNK 0.0619 18 H8 9.8895 8.7283 2.9852 H 1 UNK 0.0255 19 H9 10.0183 9.9806 1.7735 H 1 UNK 0.0255 20 H10 11.3374 8.8606 2.0161 H 1 UNK 0.0255 21 H11 8.4984 6.1427 2.6682 H 1 UNK 0.0233 22 H12 6.9707 5.3279 2.4330 H 1 UNK 0.0233 23 H13 7.0036 6.9594 3.0576 H 1 UNK 0.0233 @BOND 1 1 2 1 2 1 7 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 2 10 1 11 2 11 1 12 3 12 1 13 3 13 1 14 4 14 1 15 5 15 1 16 6 16 1 17 7 17 1 18 8 18 1 19 8 19 1 20 8 20 1 21 9 21 1 22 9 22 1 23 9 23 1 @MOLECULE FDBF03266 19 19 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.5890 -1.1660 -0.2070 C.3 1 UNK -0.0280 2 C1 2.4810 -0.1650 -0.0570 C.3 1 UNK -0.0148 3 C2 2.6710 -1.2340 0.9720 C.3 1 UNK -0.0405 4 C3 4.9860 -0.6760 -0.0230 C.3 1 UNK -0.0593 5 C4 3.4740 -2.2530 -1.2220 C.3 1 UNK -0.0593 6 Cl 3.4190 3.7990 0.1520 Cl 1 UNK -0.0708 7 C5 3.1010 2.2280 -0.4970 C.2 1 UNK 0.1029 8 Cl1 3.2230 2.0380 -2.2090 Cl 1 UNK -0.0708 9 C6 2.7760 1.2110 0.3160 C.2 1 UNK -0.0507 10 H 1.6816 0.1617 -0.6888 H 1 UNK 0.0349 11 H1 3.0327 -0.9797 1.9463 H 1 UNK 0.0276 12 H2 2.0463 -1.9898 1.4003 H 1 UNK 0.0276 13 H3 5.4969 -0.6936 -0.9630 H 1 UNK 0.0235 14 H4 5.4971 -1.3083 0.6726 H 1 UNK 0.0235 15 H5 4.9661 0.3254 0.3534 H 1 UNK 0.0235 16 H6 4.1820 -2.0848 -2.0065 H 1 UNK 0.0235 17 H7 2.4846 -2.2574 -1.6294 H 1 UNK 0.0235 18 H8 3.6730 -3.1965 -0.7582 H 1 UNK 0.0235 19 H9 2.7298 1.4299 1.3235 H 1 UNK 0.0598 @BOND 1 8 7 1 2 5 1 1 3 7 6 1 4 7 9 2 5 1 2 1 6 1 4 1 7 1 3 1 8 2 9 1 9 2 3 1 10 2 10 1 11 3 11 1 12 3 12 1 13 4 13 1 14 4 14 1 15 4 15 1 16 5 16 1 17 5 17 1 18 5 18 1 19 9 19 1 @MOLECULE FDBF03267 21 21 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.5890 -1.1660 -0.2070 C.3 1 UNK -0.0212 2 C1 2.4810 -0.1650 -0.0570 C.3 1 UNK -0.0337 3 C2 2.6710 -1.2340 0.9720 C.3 1 UNK 0.0621 4 C3 4.9860 -0.6760 -0.0230 C.3 1 UNK -0.0590 5 C4 3.4740 -2.2530 -1.2220 C.3 1 UNK -0.0590 6 O 0.4460 -1.9150 0.5700 O.3 1 UNK -0.4677 7 C5 1.6550 -2.3130 1.0620 C.2 1 UNK 0.3105 8 O1 1.9260 -3.4100 1.5300 O.2 1 UNK -0.2505 9 C6 -0.5910 -2.8870 0.6150 C.3 1 UNK 0.0817 10 H 1.6370 -0.1982 -0.7139 H 1 UNK 0.0279 11 H1 2.4231 0.9033 -0.0374 H 1 UNK 0.0279 12 H2 2.8189 -1.2590 2.0314 H 1 UNK 0.0419 13 H3 5.4969 -0.6936 -0.9630 H 1 UNK 0.0235 14 H4 5.4971 -1.3083 0.6726 H 1 UNK 0.0235 15 H5 4.9661 0.3254 0.3534 H 1 UNK 0.0235 16 H6 4.1820 -2.0848 -2.0065 H 1 UNK 0.0235 17 H7 2.4846 -2.2574 -1.6294 H 1 UNK 0.0235 18 H8 3.6730 -3.1965 -0.7582 H 1 UNK 0.0235 19 H9 -1.4881 -2.4705 0.2068 H 1 UNK 0.0661 20 H10 -0.7628 -3.1786 1.6301 H 1 UNK 0.0661 21 H11 -0.3024 -3.7433 0.0419 H 1 UNK 0.0661 @BOND 1 5 1 1 2 1 2 1 3 1 4 1 4 1 3 1 5 2 3 1 6 6 9 1 7 6 7 1 8 3 7 1 9 7 8 2 10 2 10 1 11 2 11 1 12 3 12 1 13 4 13 1 14 4 14 1 15 4 15 1 16 5 16 1 17 5 17 1 18 5 18 1 19 9 19 1 20 9 20 1 21 9 21 1 @MOLECULE FDBF03268 19 19 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.8410 -2.3060 0.0460 C.ar 1 UNK -0.0069 2 C1 -2.2420 -1.0210 0.4120 C.ar 1 UNK -0.0138 3 C2 -3.4110 -0.4780 -0.1210 C.ar 1 UNK 0.1172 4 C3 -4.1780 -1.2190 -1.0190 C.ar 1 UNK -0.0202 5 C4 -3.7770 -2.5040 -1.3850 C.ar 1 UNK -0.0579 6 C5 -2.6080 -3.0470 -0.8530 C.ar 1 UNK -0.0551 7 O -3.8030 0.7760 0.2360 O.3 1 UNK -0.5068 8 O1 0.4460 -1.9150 0.5700 O.3 1 UNK -0.4621 9 C6 1.6550 -2.3130 1.0620 C.2 1 UNK 0.2946 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 0.1174 12 H -1.6741 -0.4725 1.0766 H 1 UNK 0.0658 13 H1 -5.0428 -0.8167 -1.4131 H 1 UNK 0.0654 14 H2 -4.3453 -3.0525 -2.0492 H 1 UNK 0.0619 15 H3 -2.3103 -3.9971 -1.1244 H 1 UNK 0.0621 16 H4 -4.5883 1.1411 -0.1219 H 1 UNK 0.2921 17 H5 2.4177 -1.6182 1.0366 H 1 UNK 0.1512 18 H6 -0.3025 -3.7433 0.0419 H 1 UNK 0.0749 19 H7 -0.7628 -3.1789 1.6300 H 1 UNK 0.0749 @BOND 1 5 4 ar 2 5 6 ar 3 4 3 ar 4 6 1 ar 5 3 7 1 6 3 2 ar 7 1 2 ar 8 1 11 1 9 8 11 1 10 8 9 1 11 9 10 2 12 2 12 1 13 4 13 1 14 5 14 1 15 6 15 1 16 7 16 1 17 9 17 1 18 11 18 1 19 11 19 1 @MOLECULE FDBF03269 25 25 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.5890 -1.1660 -0.2070 C.3 1 UNK -0.0143 2 C1 2.4810 -0.1650 -0.0570 C.3 1 UNK -0.0011 3 C2 2.6710 -1.2340 0.9720 C.3 1 UNK 0.0689 4 C3 4.9860 -0.6760 -0.0230 C.3 1 UNK -0.0585 5 C4 3.4740 -2.2530 -1.2220 C.3 1 UNK -0.0585 6 Cl 3.4190 3.7990 0.1520 Cl 1 UNK -0.0708 7 C5 3.1010 2.2280 -0.4970 C.2 1 UNK 0.1029 8 Cl1 3.2230 2.0380 -2.2090 Cl 1 UNK -0.0708 9 C6 2.7760 1.2110 0.3160 C.2 1 UNK -0.0499 10 O 0.4460 -1.9150 0.5700 O.3 1 UNK -0.4677 11 C7 1.6550 -2.3130 1.0620 C.2 1 UNK 0.3111 12 O1 1.9260 -3.4100 1.5300 O.2 1 UNK -0.2505 13 C8 -0.5910 -2.8870 0.6150 C.3 1 UNK 0.0817 14 H 1.6816 0.1617 -0.6888 H 1 UNK 0.0357 15 H1 2.8189 -1.2590 2.0314 H 1 UNK 0.0425 16 H2 5.4969 -0.6936 -0.9630 H 1 UNK 0.0235 17 H3 5.4971 -1.3083 0.6726 H 1 UNK 0.0235 18 H4 4.9661 0.3254 0.3534 H 1 UNK 0.0235 19 H5 4.1820 -2.0848 -2.0065 H 1 UNK 0.0235 20 H6 2.4846 -2.2574 -1.6294 H 1 UNK 0.0235 21 H7 3.6730 -3.1965 -0.7582 H 1 UNK 0.0235 22 H8 2.7298 1.4299 1.3235 H 1 UNK 0.0598 23 H9 -1.4881 -2.4705 0.2068 H 1 UNK 0.0661 24 H10 -0.7628 -3.1786 1.6301 H 1 UNK 0.0661 25 H11 -0.3024 -3.7433 0.0419 H 1 UNK 0.0661 @BOND 1 8 7 1 2 5 1 1 3 7 6 1 4 7 9 2 5 1 2 1 6 1 4 1 7 1 3 1 8 2 9 1 9 2 3 1 10 10 13 1 11 10 11 1 12 3 11 1 13 11 12 2 14 2 14 1 15 3 15 1 16 4 16 1 17 4 17 1 18 4 18 1 19 5 19 1 20 5 20 1 21 5 21 1 22 9 22 1 23 13 23 1 24 13 24 1 25 13 25 1 @MOLECULE FDBF03270 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 Cl 3.4190 3.7990 0.1520 Cl 1 UNK -0.0711 2 C 3.1010 2.2280 -0.4970 C.2 1 UNK 0.0995 3 Cl1 3.2230 2.0380 -2.2090 Cl 1 UNK -0.0711 4 C1 2.7760 1.2110 0.3160 C.2 1 UNK -0.0689 5 H 2.7132 1.3645 1.3346 H 1 UNK 0.0558 6 H1 2.5889 0.2754 -0.0774 H 1 UNK 0.0558 @BOND 1 1 2 1 2 2 3 1 3 2 4 2 4 4 5 1 5 4 6 1 @MOLECULE FDBF03271 21 21 0 0 0 SMALL GASTEIGER @ATOM 1 O -5.5610 3.9750 -1.0460 O.2 1 UNK -0.2924 2 C -5.0610 3.3530 -0.0870 C.2 1 UNK 0.1602 3 C1 -4.8010 4.1110 1.2100 C.3 1 UNK -0.0014 4 O1 -3.3070 -0.7200 1.8760 O.3 1 UNK -0.4951 5 C2 -4.2100 -1.3280 2.7970 C.3 1 UNK 0.0788 6 C3 -4.0950 -0.7610 -0.3850 C.ar 1 UNK -0.0199 7 C4 -3.8530 -0.0810 0.8040 C.ar 1 UNK 0.1208 8 C5 -4.1710 1.2740 0.9020 C.ar 1 UNK -0.0095 9 C6 -4.7300 1.9400 -0.1890 C.ar 1 UNK 0.0206 10 C7 -4.9700 1.2520 -1.3780 C.ar 1 UNK -0.0510 11 C8 -4.6520 -0.1030 -1.4760 C.ar 1 UNK -0.0576 12 H -5.1062 5.1301 1.0949 H 1 UNK 0.0309 13 H1 -3.7568 4.0753 1.4408 H 1 UNK 0.0309 14 H2 -5.3575 3.6596 2.0046 H 1 UNK 0.0309 15 H3 -3.6560 -1.7919 3.5862 H 1 UNK 0.0660 16 H4 -4.7939 -2.0669 2.2890 H 1 UNK 0.0660 17 H5 -4.8577 -0.5815 3.2069 H 1 UNK 0.0660 18 H6 -3.8590 -1.7630 -0.4581 H 1 UNK 0.0654 19 H7 -3.9927 1.7836 1.7815 H 1 UNK 0.0661 20 H8 -5.3827 1.7450 -2.1853 H 1 UNK 0.0625 21 H9 -4.8294 -0.6147 -2.3545 H 1 UNK 0.0619 @BOND 1 11 10 ar 2 11 6 ar 3 10 9 ar 4 1 2 2 5 6 7 ar 6 9 2 1 7 9 8 ar 8 2 3 1 9 7 8 ar 10 7 4 1 11 4 5 1 12 3 12 1 13 3 13 1 14 3 14 1 15 5 15 1 16 5 16 1 17 5 17 1 18 6 18 1 19 8 19 1 20 10 20 1 21 11 21 1 @MOLECULE FDBF03272 22 22 0 0 0 SMALL GASTEIGER @ATOM 1 O -5.5610 3.9750 -1.0460 O.2 1 UNK -0.2924 2 C -5.0610 3.3530 -0.0870 C.2 1 UNK 0.1602 3 C1 -4.8010 4.1110 1.2100 C.3 1 UNK -0.0014 4 O1 -3.3070 -0.7200 1.8760 O.3 1 UNK -0.4914 5 C2 -4.2100 -1.3280 2.7970 C.3 1 UNK 0.0790 6 O2 -3.7870 -2.0920 -0.4930 O.3 1 UNK -0.5033 7 C3 -4.0950 -0.7610 -0.3850 C.ar 1 UNK 0.1585 8 C4 -3.8530 -0.0810 0.8040 C.ar 1 UNK 0.1619 9 C5 -4.1710 1.2740 0.9020 C.ar 1 UNK -0.0058 10 C6 -4.7300 1.9400 -0.1890 C.ar 1 UNK 0.0208 11 C7 -4.9700 1.2520 -1.3780 C.ar 1 UNK -0.0476 12 C8 -4.6520 -0.1030 -1.4760 C.ar 1 UNK -0.0159 13 H -5.1062 5.1301 1.0949 H 1 UNK 0.0309 14 H1 -3.7568 4.0753 1.4408 H 1 UNK 0.0309 15 H2 -5.3575 3.6596 2.0046 H 1 UNK 0.0309 16 H3 -3.6560 -1.7919 3.5862 H 1 UNK 0.0660 17 H4 -4.7939 -2.0669 2.2890 H 1 UNK 0.0660 18 H5 -4.8577 -0.5815 3.2069 H 1 UNK 0.0660 19 H6 -3.9512 -2.5473 -1.2953 H 1 UNK 0.2923 20 H7 -3.9927 1.7836 1.7815 H 1 UNK 0.0662 21 H8 -5.3827 1.7450 -2.1853 H 1 UNK 0.0626 22 H9 -4.8294 -0.6147 -2.3545 H 1 UNK 0.0655 @BOND 1 12 11 ar 2 12 7 ar 3 11 10 ar 4 1 2 2 5 6 7 1 6 7 8 ar 7 10 2 1 8 10 9 ar 9 2 3 1 10 8 9 ar 11 8 4 1 12 4 5 1 13 3 13 1 14 3 14 1 15 3 15 1 16 5 16 1 17 5 17 1 18 5 18 1 19 6 19 1 20 9 20 1 21 11 21 1 22 12 22 1 @MOLECULE FDBF03273 25 25 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.8490 -2.4540 -1.4970 C.3 1 UNK 0.0790 2 O -5.5610 3.9750 -1.0460 O.2 1 UNK -0.2924 3 C1 -5.0610 3.3530 -0.0870 C.2 1 UNK 0.1602 4 C2 -4.8010 4.1110 1.2100 C.3 1 UNK -0.0014 5 O1 -3.3070 -0.7200 1.8760 O.3 1 UNK -0.4914 6 C3 -4.2100 -1.3280 2.7970 C.3 1 UNK 0.0790 7 O2 -3.7870 -2.0920 -0.4930 O.3 1 UNK -0.4915 8 C4 -4.0950 -0.7610 -0.3850 C.ar 1 UNK 0.1615 9 C5 -3.8530 -0.0810 0.8040 C.ar 1 UNK 0.1621 10 C6 -4.1710 1.2740 0.9020 C.ar 1 UNK -0.0058 11 C7 -4.7300 1.9400 -0.1890 C.ar 1 UNK 0.0208 12 C8 -4.9700 1.2520 -1.3780 C.ar 1 UNK -0.0476 13 C9 -4.6520 -0.1030 -1.4760 C.ar 1 UNK -0.0156 14 H -2.6964 -3.5129 -1.4774 H 1 UNK 0.0660 15 H1 -1.9198 -1.9563 -1.3131 H 1 UNK 0.0660 16 H2 -3.2244 -2.1654 -2.4565 H 1 UNK 0.0660 17 H3 -5.1062 5.1301 1.0949 H 1 UNK 0.0309 18 H4 -3.7568 4.0753 1.4408 H 1 UNK 0.0309 19 H5 -5.3575 3.6596 2.0046 H 1 UNK 0.0309 20 H6 -3.6560 -1.7919 3.5862 H 1 UNK 0.0660 21 H7 -4.7939 -2.0669 2.2890 H 1 UNK 0.0660 22 H8 -4.8577 -0.5815 3.2069 H 1 UNK 0.0660 23 H9 -3.9927 1.7836 1.7815 H 1 UNK 0.0662 24 H10 -5.3827 1.7450 -2.1853 H 1 UNK 0.0626 25 H11 -4.8294 -0.6147 -2.3545 H 1 UNK 0.0655 @BOND 1 1 7 1 2 13 12 ar 3 13 8 ar 4 12 11 ar 5 2 3 2 6 7 8 1 7 8 9 ar 8 11 3 1 9 11 10 ar 10 3 4 1 11 9 10 ar 12 9 5 1 13 5 6 1 14 1 14 1 15 1 15 1 16 1 16 1 17 4 17 1 18 4 18 1 19 4 19 1 20 6 20 1 21 6 21 1 22 6 22 1 23 10 23 1 24 12 24 1 25 13 25 1 @MOLECULE FDBF03274 13 13 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 -0.0797 3 C 2.3870 -0.8440 -0.0500 C.ar 1 UNK 0.0837 4 C1 1.2600 -0.0760 -0.3300 C.ar 1 UNK 0.1533 5 C2 1.3190 1.3140 -0.2550 C.ar 1 UNK 0.0837 6 Cl1 -0.0630 2.2890 -0.5980 Cl 1 UNK -0.0797 7 C3 2.5130 1.9390 0.1030 C.ar 1 UNK -0.0397 8 C4 3.6440 1.1730 0.3850 C.ar 1 UNK -0.0588 9 C5 3.5810 -0.2180 0.3080 C.ar 1 UNK -0.0397 10 H -0.6729 -0.1753 -0.8709 H 1 UNK 0.2923 11 H1 2.5598 2.9684 0.1593 H 1 UNK 0.0633 12 H2 4.5274 1.6356 0.6506 H 1 UNK 0.0618 13 H3 4.4182 -0.7845 0.5160 H 1 UNK 0.0633 @BOND 1 1 4 1 2 6 5 1 3 4 5 ar 4 4 3 ar 5 5 7 ar 6 2 3 1 7 3 9 ar 8 7 8 ar 9 9 8 ar 10 1 10 1 11 7 11 1 12 8 12 1 13 9 13 1 @MOLECULE FDBF03275 16 16 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.0870 -0.6900 -0.6820 O.3 1 UNK -0.3844 2 C -0.8010 -1.0300 0.3760 C.3 1 UNK 0.1097 3 C1 -0.9900 -2.5380 0.3740 C.3 1 UNK -0.0318 4 N -2.5370 0.5710 1.1200 N.ar 1 UNK -0.3462 5 C2 -2.1000 -0.3110 0.1870 C.ar 1 UNK 0.1355 6 N1 -2.8370 -0.5160 -0.8690 N.ar 1 UNK -0.2382 7 C3 -4.0110 0.3870 -0.6370 C.ar 1 UNK 0.0456 8 C4 -3.7950 1.1150 0.7040 C.ar 1 UNK 0.0214 9 H 0.2199 0.2707 -0.6964 H 1 UNK 0.2103 10 H1 -0.4010 -0.7335 1.3231 H 1 UNK 0.0671 11 H2 -1.3900 -2.8461 -0.5694 H 1 UNK 0.0259 12 H3 -1.6668 -2.8137 1.1556 H 1 UNK 0.0259 13 H4 -0.0462 -3.0160 0.5344 H 1 UNK 0.0259 14 H5 -2.0640 0.8011 1.9522 H 1 UNK 0.1666 15 H6 -4.8218 0.5011 -1.2652 H 1 UNK 0.0845 16 H7 -4.3959 1.8087 1.1759 H 1 UNK 0.0823 @BOND 1 6 7 ar 2 6 5 ar 3 1 2 1 4 7 8 ar 5 5 2 1 6 5 4 ar 7 3 2 1 8 8 4 ar 9 1 9 1 10 2 10 1 11 3 11 1 12 3 12 1 13 3 13 1 14 4 14 1 15 7 15 1 16 8 16 1 @MOLECULE FDBF03276 19 19 0 0 0 SMALL GASTEIGER @ATOM 1 N -2.4120 2.9410 0.0320 N.pl3 1 UNK -0.3579 2 C 0.3100 0.4070 -0.0340 C.ar 1 UNK 0.0286 3 C1 -0.3730 1.6380 -0.0090 C.ar 1 UNK -0.0202 4 C2 -1.7670 1.6840 0.0060 C.ar 1 UNK 0.0263 5 C3 -2.5040 0.5000 -0.0040 C.ar 1 UNK -0.0409 6 C4 -1.8470 -0.7300 -0.0290 C.ar 1 UNK -0.0583 7 C5 -0.4530 -0.7760 -0.0440 C.ar 1 UNK -0.0407 8 N1 1.6940 0.3610 -0.0490 N.pl3 1 UNK -0.3469 9 C6 2.4540 -0.8700 -0.0750 C.3 1 UNK -0.0024 10 H -1.8781 3.7682 0.0388 H 1 UNK 0.1423 11 H1 -3.3952 2.9896 0.0433 H 1 UNK 0.1423 12 H2 0.1653 2.5185 -0.0017 H 1 UNK 0.0654 13 H3 -3.5354 0.5340 0.0071 H 1 UNK 0.0636 14 H4 -2.3923 -1.6062 -0.0364 H 1 UNK 0.0619 15 H5 0.0257 -1.6901 -0.0627 H 1 UNK 0.0636 16 H6 2.1879 1.2126 -0.0416 H 1 UNK 0.1457 17 H7 1.7830 -1.7034 -0.0803 H 1 UNK 0.0425 18 H8 3.0796 -0.9213 0.7916 H 1 UNK 0.0425 19 H9 3.0615 -0.8956 -0.9555 H 1 UNK 0.0425 @BOND 1 9 8 1 2 8 2 1 3 7 2 ar 4 7 6 ar 5 2 3 ar 6 6 5 ar 7 3 4 ar 8 5 4 ar 9 4 1 1 10 1 10 1 11 1 11 1 12 3 12 1 13 5 13 1 14 6 14 1 15 7 15 1 16 8 16 1 17 9 17 1 18 9 18 1 19 9 19 1 @MOLECULE FDBF03277 18 18 0 0 0 SMALL GASTEIGER @ATOM 1 F 7.9740 0.1730 0.0840 F 1 UNK -0.2055 2 C 6.6590 -0.0770 0.0460 C.ar 1 UNK 0.1234 3 C1 6.0000 -0.1640 -1.1810 C.ar 1 UNK -0.0260 4 C2 4.6300 -0.4220 -1.2200 C.ar 1 UNK -0.0508 5 C3 3.9180 -0.5940 -0.0330 C.ar 1 UNK -0.0029 6 C4 4.5770 -0.5070 1.1940 C.ar 1 UNK -0.0508 7 C5 5.9470 -0.2480 1.2330 C.ar 1 UNK -0.0260 8 N 1.6940 0.3610 -0.0490 N.4 1 UNK 0.2218 9 C6 2.4540 -0.8700 -0.0750 C.3 1 UNK -0.0094 10 H 6.5264 -0.0374 -2.0596 H 1 UNK 0.0646 11 H1 4.1428 -0.4857 -2.1275 H 1 UNK 0.0623 12 H2 4.0507 -0.6343 2.0725 H 1 UNK 0.0623 13 H3 6.4340 -0.1829 2.1405 H 1 UNK 0.0646 14 H4 0.6974 0.1460 -0.0785 H 1 UNK 0.1997 15 H5 1.9429 0.9314 -0.8572 H 1 UNK 0.1997 16 H6 1.9060 0.8735 0.8071 H 1 UNK 0.1997 17 H7 2.2242 -1.4044 -0.9731 H 1 UNK 0.0866 18 H8 2.1916 -1.4512 0.7842 H 1 UNK 0.0866 @BOND 1 4 3 ar 2 4 5 ar 3 3 2 ar 4 9 8 1 5 9 5 1 6 5 6 ar 7 2 1 1 8 2 7 ar 9 6 7 ar 10 3 10 1 11 4 11 1 12 6 12 1 13 7 13 1 14 8 14 1 15 8 15 1 16 8 16 1 17 9 17 1 18 9 18 1 @MOLECULE FDBF03278 29 30 0 0 0 SMALL GASTEIGER @ATOM 1 F 7.9740 0.1730 0.0840 F 1 UNK -0.2055 2 C 6.6590 -0.0770 0.0460 C.ar 1 UNK 0.1234 3 C1 6.0000 -0.1640 -1.1810 C.ar 1 UNK -0.0261 4 C2 4.6300 -0.4220 -1.2200 C.ar 1 UNK -0.0544 5 C3 3.9180 -0.5940 -0.0330 C.ar 1 UNK -0.0302 6 C4 4.5770 -0.5070 1.1940 C.ar 1 UNK -0.0544 7 C5 5.9470 -0.2480 1.2330 C.ar 1 UNK -0.0261 8 N -2.4120 2.9410 0.0320 N.pl3 1 UNK -0.3579 9 C6 0.3100 0.4070 -0.0340 C.ar 1 UNK 0.0291 10 C7 -0.3730 1.6380 -0.0090 C.ar 1 UNK -0.0202 11 C8 -1.7670 1.6840 0.0060 C.ar 1 UNK 0.0263 12 C9 -2.5040 0.5000 -0.0040 C.ar 1 UNK -0.0409 13 C10 -1.8470 -0.7300 -0.0290 C.ar 1 UNK -0.0583 14 C11 -0.4530 -0.7760 -0.0440 C.ar 1 UNK -0.0407 15 N1 1.6940 0.3610 -0.0490 N.pl3 1 UNK -0.3397 16 C12 2.4540 -0.8700 -0.0750 C.3 1 UNK 0.0344 17 H 6.5264 -0.0374 -2.0596 H 1 UNK 0.0646 18 H1 4.1428 -0.4857 -2.1275 H 1 UNK 0.0622 19 H2 4.0507 -0.6343 2.0725 H 1 UNK 0.0622 20 H3 6.4340 -0.1829 2.1405 H 1 UNK 0.0646 21 H4 -1.8781 3.7682 0.0388 H 1 UNK 0.1423 22 H5 -3.3952 2.9896 0.0433 H 1 UNK 0.1423 23 H6 0.1653 2.5185 -0.0017 H 1 UNK 0.0654 24 H7 -3.5354 0.5340 0.0071 H 1 UNK 0.0636 25 H8 -2.3923 -1.6062 -0.0364 H 1 UNK 0.0619 26 H9 0.0257 -1.6901 -0.0627 H 1 UNK 0.0636 27 H10 2.1879 1.2126 -0.0416 H 1 UNK 0.1464 28 H11 2.2242 -1.4044 -0.9731 H 1 UNK 0.0511 29 H12 2.1916 -1.4512 0.7842 H 1 UNK 0.0511 @BOND 1 4 3 ar 2 4 5 ar 3 3 2 ar 4 16 15 1 5 16 5 1 6 15 9 1 7 14 9 ar 8 14 13 ar 9 9 10 ar 10 5 6 ar 11 13 12 ar 12 10 11 ar 13 12 11 ar 14 11 8 1 15 2 1 1 16 2 7 ar 17 6 7 ar 18 3 17 1 19 4 18 1 20 6 19 1 21 7 20 1 22 8 21 1 23 8 22 1 24 10 23 1 25 12 24 1 26 13 25 1 27 14 26 1 28 15 27 1 29 16 28 1 30 16 29 1 @MOLECULE FDBF03279 14 13 0 0 0 SMALL GASTEIGER @ATOM 1 O -2.8250 -0.3220 -0.5670 O.co2 1 UNK -0.5450 2 C -3.2690 0.1760 0.6240 C.2 1 UNK 0.0671 3 O1 -3.3400 -0.4470 1.6740 O.co2 1 UNK -0.5450 4 C1 -3.6680 1.6070 0.4570 C.2 1 UNK -0.0323 5 C2 -3.5280 2.3860 1.5440 C.2 1 UNK -0.0825 6 C3 -4.1490 2.0580 -0.8900 C.3 1 UNK -0.0383 7 C4 -3.0210 1.9790 2.8910 C.3 1 UNK -0.0462 8 H -3.8009 3.3755 1.4369 H 1 UNK 0.0572 9 H1 -4.1594 1.2255 -1.5621 H 1 UNK 0.0278 10 H2 -3.4928 2.8137 -1.2684 H 1 UNK 0.0278 11 H3 -5.1380 2.4565 -0.8005 H 1 UNK 0.0278 12 H4 -2.7718 0.9385 2.8788 H 1 UNK 0.0272 13 H5 -3.7786 2.1558 3.6256 H 1 UNK 0.0272 14 H6 -2.1499 2.5516 3.1322 H 1 UNK 0.0272 @BOND 1 1 2 ar 2 2 3 ar 3 2 4 1 4 4 6 1 5 4 5 2 6 5 7 1 7 5 8 1 8 6 9 1 9 6 10 1 10 6 11 1 11 7 12 1 12 7 13 1 13 7 14 1 @MOLECULE FDBF03280 17 18 0 0 0 SMALL GASTEIGER @ATOM 1 F -2.1510 2.1230 -0.0000 F 1 UNK -0.2047 2 C -3.2130 1.3060 -0.0010 C.ar 1 UNK 0.1357 3 C1 -3.0390 -0.0830 -0.0010 C.ar 1 UNK 0.0745 4 C2 -4.1630 -0.9160 0.0000 C.ar 1 UNK -0.0466 5 C3 -5.4460 -0.3680 0.0010 C.ar 1 UNK -0.0609 6 C4 -5.6120 1.0170 0.0020 C.ar 1 UNK -0.0590 7 C5 -4.4960 1.8540 0.0010 C.ar 1 UNK -0.0257 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 0.2610 13 H -4.0425 -1.9409 -0.0000 H 1 UNK 0.0626 14 H1 -6.2718 -0.9870 0.0010 H 1 UNK 0.0618 15 H2 -6.5609 1.4227 0.0035 H 1 UNK 0.0618 16 H3 -4.6195 2.8786 0.0017 H 1 UNK 0.0646 17 H4 1.3118 -1.0419 -0.0017 H 1 UNK 0.1082 @BOND 1 11 10 ar 2 11 12 ar 3 2 3 ar 4 2 1 1 5 2 7 ar 6 3 12 1 7 3 4 ar 8 10 9 ar 9 12 8 ar 10 4 5 ar 11 5 6 ar 12 7 6 ar 13 8 9 ar 14 4 13 1 15 5 14 1 16 6 15 1 17 7 16 1 18 10 17 1 @MOLECULE FDBF03281 7 7 0 0 0 SMALL GASTEIGER @ATOM 1 O -1.6680 -2.0090 0.0010 O.2 1 UNK -0.3417 2 N -0.3070 -2.3420 0.0010 N.ar 1 UNK -0.0651 3 C 0.2850 -1.1450 -0.0010 C.ar 1 UNK 0.1586 4 N1 -0.5500 -0.0680 -0.0020 N.ar 1 UNK -0.2024 5 C1 -1.7220 -0.6510 -0.0010 C.ar 1 UNK 0.2141 6 H 1.3118 -1.0419 -0.0017 H 1 UNK 0.1082 7 H1 -2.6099 -0.1251 -0.0017 H 1 UNK 0.1283 @BOND 1 1 2 ar 2 1 5 ar 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 3 6 1 7 5 7 1 @MOLECULE FDBF03282 28 29 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.5690 -1.4260 -0.2630 C.3 1 UNK -0.0162 2 C1 -1.7480 0.0790 0.0280 C.3 1 UNK 0.0160 3 C2 -3.2400 0.1770 0.1040 C.ar 1 UNK -0.0384 4 C3 -3.8450 -0.9240 -0.5140 C.ar 1 UNK -0.0387 5 C4 -2.8150 -1.8630 -1.0610 C.3 1 UNK 0.0160 6 C5 -5.2230 -1.0250 -0.6030 C.ar 1 UNK -0.0579 7 C6 -5.9990 -0.0040 -0.0490 C.ar 1 UNK -0.0583 8 C7 -5.3920 1.1010 0.5710 C.ar 1 UNK -0.0473 9 C8 -4.0010 1.2000 0.6450 C.ar 1 UNK -0.0549 10 N -0.3290 -1.7250 -0.9630 N.4 1 UNK 0.2212 11 C9 -6.2230 2.1960 1.1570 C.3 1 UNK -0.0305 12 C10 -6.5260 3.2960 0.1450 C.3 1 UNK -0.0613 13 H -1.4884 -1.9754 0.6516 H 1 UNK 0.0856 14 H1 -1.3539 0.6822 -0.7630 H 1 UNK 0.0368 15 H2 -1.2372 0.4240 0.9026 H 1 UNK 0.0368 16 H3 -2.6765 -1.7255 -2.1131 H 1 UNK 0.0368 17 H4 -3.0634 -2.8989 -0.9606 H 1 UNK 0.0368 18 H5 -5.6655 -1.8338 -1.0667 H 1 UNK 0.0620 19 H6 -7.0283 -0.0620 -0.0956 H 1 UNK 0.0620 20 H7 -3.5515 2.0147 1.0914 H 1 UNK 0.0623 21 H8 -0.3179 -1.2368 -1.8585 H 1 UNK 0.1997 22 H9 -0.2627 -2.7302 -1.1229 H 1 UNK 0.1997 23 H10 0.4629 -1.4176 -0.3983 H 1 UNK 0.1997 24 H11 -7.1471 1.7805 1.5009 H 1 UNK 0.0311 25 H12 -5.6688 2.6337 1.9609 H 1 UNK 0.0311 26 H13 -7.0812 2.8855 -0.6724 H 1 UNK 0.0233 27 H14 -5.6082 3.7087 -0.2187 H 1 UNK 0.0233 28 H15 -7.1011 4.0655 0.6161 H 1 UNK 0.0233 @BOND 1 5 4 1 2 5 1 1 3 10 1 1 4 6 4 ar 5 6 7 ar 6 4 3 ar 7 1 2 1 8 7 8 ar 9 2 3 1 10 3 9 ar 11 12 11 1 12 8 9 ar 13 8 11 1 14 1 13 1 15 2 14 1 16 2 15 1 17 5 16 1 18 5 17 1 19 6 18 1 20 7 19 1 21 9 20 1 22 10 21 1 23 10 22 1 24 10 23 1 25 11 24 1 26 11 25 1 27 12 26 1 28 12 27 1 29 12 28 1 @MOLECULE FDBF03283 28 29 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.5690 -1.4260 -0.2630 C.3 1 UNK -0.0162 2 C1 -1.7480 0.0790 0.0280 C.3 1 UNK 0.0160 3 C2 -3.2400 0.1770 0.1040 C.ar 1 UNK -0.0387 4 C3 -3.8450 -0.9240 -0.5140 C.ar 1 UNK -0.0384 5 C4 -2.8150 -1.8630 -1.0610 C.3 1 UNK 0.0160 6 C5 -5.2230 -1.0250 -0.6030 C.ar 1 UNK -0.0549 7 C6 -5.9990 -0.0040 -0.0490 C.ar 1 UNK -0.0473 8 C7 -5.3920 1.1010 0.5710 C.ar 1 UNK -0.0583 9 C8 -4.0010 1.2000 0.6450 C.ar 1 UNK -0.0579 10 N -0.3290 -1.7250 -0.9630 N.4 1 UNK 0.2212 11 C9 -7.4870 -0.1050 -0.1330 C.3 1 UNK -0.0305 12 C10 -8.0850 -0.8320 1.0680 C.3 1 UNK -0.0613 13 H -1.4884 -1.9754 0.6516 H 1 UNK 0.0856 14 H1 -1.3539 0.6822 -0.7630 H 1 UNK 0.0368 15 H2 -1.2372 0.4240 0.9026 H 1 UNK 0.0368 16 H3 -2.6765 -1.7255 -2.1131 H 1 UNK 0.0368 17 H4 -3.0634 -2.8989 -0.9606 H 1 UNK 0.0368 18 H5 -5.6655 -1.8338 -1.0667 H 1 UNK 0.0623 19 H6 -5.9797 1.8466 0.9756 H 1 UNK 0.0620 20 H7 -3.5515 2.0147 1.0914 H 1 UNK 0.0620 21 H8 -0.3179 -1.2368 -1.8585 H 1 UNK 0.1997 22 H9 -0.2627 -2.7302 -1.1229 H 1 UNK 0.1997 23 H10 0.4629 -1.4176 -0.3983 H 1 UNK 0.1997 24 H11 -7.7463 -0.6392 -1.0231 H 1 UNK 0.0311 25 H12 -7.8831 0.8889 -0.1455 H 1 UNK 0.0311 26 H13 -7.7050 -1.8316 1.1053 H 1 UNK 0.0233 27 H14 -9.1506 -0.8588 0.9744 H 1 UNK 0.0233 28 H15 -7.8187 -0.3155 1.9664 H 1 UNK 0.0233 @BOND 1 5 4 1 2 5 1 1 3 10 1 1 4 6 4 ar 5 6 7 ar 6 4 3 ar 7 1 2 1 8 11 7 1 9 11 12 1 10 7 8 ar 11 2 3 1 12 3 9 ar 13 8 9 ar 14 1 13 1 15 2 14 1 16 2 15 1 17 5 16 1 18 5 17 1 19 6 18 1 20 8 19 1 21 9 20 1 22 10 21 1 23 10 22 1 24 10 23 1 25 11 24 1 26 11 25 1 27 12 26 1 28 12 27 1 29 12 28 1 @MOLECULE FDBF03284 29 30 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.8260 -1.2960 -0.1850 C.3 1 UNK -0.0097 2 C1 -1.5690 -1.4260 -0.2630 C.3 1 UNK -0.0144 3 C2 -1.7480 0.0790 0.0280 C.3 1 UNK 0.0160 4 C3 -3.2400 0.1770 0.1040 C.ar 1 UNK -0.0387 5 C4 -3.8450 -0.9240 -0.5140 C.ar 1 UNK -0.0387 6 C5 -2.8150 -1.8630 -1.0610 C.3 1 UNK 0.0160 7 C6 -5.2230 -1.0250 -0.6030 C.ar 1 UNK -0.0581 8 C7 -5.9990 -0.0040 -0.0490 C.ar 1 UNK -0.0615 9 C8 -5.3920 1.1010 0.5710 C.ar 1 UNK -0.0615 10 C9 -4.0010 1.2000 0.6450 C.ar 1 UNK -0.0581 11 N -0.3290 -1.7250 -0.9630 N.4 1 UNK 0.2312 12 C10 2.1320 -1.6390 -0.9120 C.3 1 UNK 0.0840 13 O 2.2240 -3.0470 -1.1230 O.3 1 UNK -0.3898 14 H 0.8127 -1.7904 0.7638 H 1 UNK 0.0836 15 H1 0.7756 -0.2353 -0.0538 H 1 UNK 0.0836 16 H2 -1.4884 -1.9754 0.6516 H 1 UNK 0.0857 17 H3 -1.3539 0.6822 -0.7630 H 1 UNK 0.0368 18 H4 -1.2372 0.4240 0.9026 H 1 UNK 0.0368 19 H5 -2.6765 -1.7255 -2.1131 H 1 UNK 0.0368 20 H6 -3.0634 -2.8989 -0.9606 H 1 UNK 0.0368 21 H7 -5.6655 -1.8338 -1.0667 H 1 UNK 0.0620 22 H8 -7.0283 -0.0620 -0.0956 H 1 UNK 0.0618 23 H9 -5.9797 1.8466 0.9756 H 1 UNK 0.0618 24 H10 -3.5515 2.0147 1.0914 H 1 UNK 0.0620 25 H11 -0.3265 -1.2388 -1.8597 H 1 UNK 0.2017 26 H12 -0.2700 -2.7336 -1.1034 H 1 UNK 0.2017 27 H13 2.1523 -1.1380 -1.8572 H 1 UNK 0.0610 28 H14 2.9591 -1.3214 -0.3120 H 1 UNK 0.0610 29 H15 1.4768 -3.3420 -1.6666 H 1 UNK 0.2096 @BOND 1 13 12 1 2 6 5 1 3 6 2 1 4 11 2 1 5 11 1 1 6 12 1 1 7 7 5 ar 8 7 8 ar 9 5 4 ar 10 2 3 1 11 8 9 ar 12 3 4 1 13 4 10 ar 14 9 10 ar 15 1 14 1 16 1 15 1 17 2 16 1 18 3 17 1 19 3 18 1 20 6 19 1 21 6 20 1 22 7 21 1 23 8 22 1 24 9 23 1 25 10 24 1 26 11 25 1 27 11 26 1 28 12 27 1 29 12 28 1 30 13 29 1 @MOLECULE FDBF03285 14 14 0 0 0 SMALL GASTEIGER @ATOM 1 N 1.2100 0.3980 -0.9080 N.pl3 1 UNK -0.3557 2 F 3.3800 1.2600 0.5780 F 1 UNK -0.2005 3 C 3.1670 -0.0570 0.4440 C.ar 1 UNK 0.1789 4 C1 2.0840 -0.5290 -0.2970 C.ar 1 UNK 0.0631 5 C2 1.8750 -1.9010 -0.4270 C.ar 1 UNK -0.0381 6 C3 2.7470 -2.8020 0.1810 C.ar 1 UNK -0.0571 7 C4 3.8300 -2.3300 0.9230 C.ar 1 UNK -0.0235 8 C5 4.0400 -0.9580 1.0540 C.ar 1 UNK 0.1602 9 F1 5.0810 -0.5050 1.7660 F 1 UNK -0.2024 10 H 0.4418 0.0775 -1.4337 H 1 UNK 0.1424 11 H1 1.3692 1.3644 -0.8080 H 1 UNK 0.1424 12 H2 1.0730 -2.2502 -0.9746 H 1 UNK 0.0637 13 H3 2.5918 -3.8175 0.0825 H 1 UNK 0.0619 14 H4 4.4756 -2.9964 1.3749 H 1 UNK 0.0647 @BOND 1 1 4 1 2 5 4 ar 3 5 6 ar 4 4 3 ar 5 6 7 ar 6 3 2 1 7 3 8 ar 8 7 8 ar 9 8 9 1 10 1 10 1 11 1 11 1 12 5 12 1 13 6 13 1 14 7 14 1 @MOLECULE FDBF03286 14 14 0 0 0 SMALL GASTEIGER @ATOM 1 N 1.2100 0.3980 -0.9080 N.pl3 1 UNK -0.3558 2 I -0.5450 6.2240 0.6380 I 1 UNK -0.0437 3 C 0.0360 4.2960 0.1260 C.ar 1 UNK 0.0162 4 C1 0.0820 3.9150 -1.2150 C.ar 1 UNK -0.0115 5 C2 0.4720 2.6210 -1.5590 C.ar 1 UNK 0.1449 6 F 0.5140 2.2660 -2.8510 F 1 UNK -0.2035 7 C3 0.8170 1.7040 -0.5630 C.ar 1 UNK 0.0603 8 C4 0.7690 2.0890 0.7780 C.ar 1 UNK -0.0373 9 C5 0.3790 3.3830 1.1230 C.ar 1 UNK -0.0467 10 H 1.2434 0.1277 -1.8541 H 1 UNK 0.1424 11 H1 1.4516 -0.2457 -0.2033 H 1 UNK 0.1424 12 H2 -0.1725 4.5906 -1.9525 H 1 UNK 0.0657 13 H3 1.0228 1.4141 1.5164 H 1 UNK 0.0637 14 H4 0.3443 3.6646 2.1152 H 1 UNK 0.0628 @BOND 1 6 5 1 2 5 4 ar 3 5 7 ar 4 4 3 ar 5 1 7 1 6 7 8 ar 7 3 2 1 8 3 9 ar 9 8 9 ar 10 1 10 1 11 1 11 1 12 4 12 1 13 8 13 1 14 9 14 1 @MOLECULE FDBF03287 30 31 0 0 0 SMALL GASTEIGER @ATOM 1 N -4.1930 -1.0680 -0.3850 N.4 1 UNK 0.2313 2 C -2.8390 -1.0200 0.1800 C.3 1 UNK 0.0098 3 C1 -2.8470 -0.3600 1.5660 C.3 1 UNK -0.0067 4 C2 -3.4770 1.0280 1.5170 C.3 1 UNK -0.0431 5 C3 -4.8490 0.9690 0.8540 C.3 1 UNK -0.0124 6 C4 -4.7770 0.2690 -0.5010 C.3 1 UNK -0.0333 7 O 0.8960 -2.6350 -2.4050 O.2 1 UNK -0.2793 8 C5 0.7390 -2.4330 -1.2040 C.2 1 UNK 0.2027 9 N1 -0.4320 -2.6470 -0.5250 N.am 1 UNK -0.2980 10 C6 -0.8600 -2.4910 0.8520 C.3 1 UNK 0.0502 11 C7 -2.2910 -2.4430 0.3030 C.3 1 UNK 0.1392 12 C8 -1.7510 -2.9950 -1.0210 C.3 1 UNK 0.0502 13 O1 -3.2590 -3.2490 0.9800 O.3 1 UNK -0.3799 14 H -4.1499 -1.4918 -1.3118 H 1 UNK 0.2017 15 H1 -4.7802 -1.6190 0.2411 H 1 UNK 0.2017 16 H2 -2.2192 -0.4399 -0.4713 H 1 UNK 0.0880 17 H3 -1.8397 -0.2731 1.9161 H 1 UNK 0.0321 18 H4 -3.4269 -0.9702 2.2265 H 1 UNK 0.0321 19 H5 -3.5835 1.4017 2.5140 H 1 UNK 0.0269 20 H6 -2.8444 1.6751 0.9460 H 1 UNK 0.0269 21 H7 -5.5211 0.4311 1.4896 H 1 UNK 0.0317 22 H8 -5.1949 1.9699 0.7007 H 1 UNK 0.0317 23 H9 -5.7659 0.1828 -0.9005 H 1 UNK 0.0814 24 H10 -4.1541 0.8520 -1.1468 H 1 UNK 0.0814 25 H11 1.5459 -2.0769 -0.6681 H 1 UNK 0.1253 26 H12 -0.5297 -1.5907 1.3266 H 1 UNK 0.0495 27 H13 -0.5663 -3.1732 1.6222 H 1 UNK 0.0495 28 H14 -1.9134 -4.0418 -1.1718 H 1 UNK 0.0495 29 H15 -2.1118 -2.6576 -1.9702 H 1 UNK 0.0495 30 H16 -4.1234 -3.1435 0.5527 H 1 UNK 0.2106 @BOND 1 7 8 2 2 8 9 am 3 12 9 1 4 12 11 1 5 9 10 1 6 6 1 1 7 6 5 1 8 1 2 1 9 2 11 1 10 2 3 1 11 11 10 1 12 11 13 1 13 5 4 1 14 4 3 1 15 1 14 1 16 1 15 1 17 2 16 1 18 3 17 1 19 3 18 1 20 4 19 1 21 4 20 1 22 5 21 1 23 5 22 1 24 6 23 1 25 6 24 1 26 8 25 1 27 10 26 1 28 10 27 1 29 12 28 1 30 12 29 1 31 13 30 1 @MOLECULE FDBF03288 24 25 0 0 0 SMALL GASTEIGER @ATOM 1 F 3.3800 1.2600 0.5780 F 1 UNK -0.2025 2 C 3.1670 -0.0570 0.4440 C.ar 1 UNK 0.1591 3 C1 2.0840 -0.5290 -0.2970 C.ar 1 UNK -0.0115 4 C2 1.8750 -1.9010 -0.4270 C.ar 1 UNK 0.0398 5 C3 2.7470 -2.8020 0.1810 C.ar 1 UNK -0.0467 6 C4 3.8300 -2.3300 0.9230 C.ar 1 UNK -0.0229 7 C5 4.0400 -0.9580 1.0540 C.ar 1 UNK 0.1584 8 F1 5.0810 -0.5050 1.7660 F 1 UNK -0.2025 9 O 0.8960 -2.6350 -2.4050 O.2 1 UNK -0.2700 10 C6 0.7390 -2.4330 -1.2040 C.2 1 UNK 0.2469 11 N -0.4320 -2.6470 -0.5250 N.am 1 UNK -0.2925 12 C7 -0.8600 -2.4910 0.8520 C.3 1 UNK 0.0426 13 C8 -2.2910 -2.4430 0.3030 C.3 1 UNK 0.0866 14 C9 -1.7510 -2.9950 -1.0210 C.3 1 UNK 0.0426 15 O1 -3.2590 -3.2490 0.9800 O.3 1 UNK -0.3887 16 H 1.4378 0.1369 -0.7487 H 1 UNK 0.0655 17 H1 2.5918 -3.8175 0.0825 H 1 UNK 0.0626 18 H2 4.4756 -2.9964 1.3749 H 1 UNK 0.0647 19 H3 -0.5297 -1.5907 1.3266 H 1 UNK 0.0490 20 H4 -0.5663 -3.1732 1.6222 H 1 UNK 0.0490 21 H5 -2.8658 -1.5410 0.3336 H 1 UNK 0.0625 22 H6 -1.9134 -4.0418 -1.1718 H 1 UNK 0.0490 23 H7 -2.1118 -2.6576 -1.9702 H 1 UNK 0.0490 24 H8 -2.9233 -4.1552 1.0642 H 1 UNK 0.2099 @BOND 1 9 10 2 2 10 11 am 3 10 4 1 4 14 11 1 5 14 13 1 6 11 12 1 7 4 3 ar 8 4 5 ar 9 3 2 ar 10 5 6 ar 11 13 12 1 12 13 15 1 13 2 1 1 14 2 7 ar 15 6 7 ar 16 7 8 1 17 3 16 1 18 5 17 1 19 6 18 1 20 12 19 1 21 12 20 1 22 13 21 1 23 14 22 1 24 14 23 1 25 15 24 1 @MOLECULE FDBF03289 40 42 0 0 0 SMALL GASTEIGER @ATOM 1 F 3.3800 1.2600 0.5780 F 1 UNK -0.2025 2 C 3.1670 -0.0570 0.4440 C.ar 1 UNK 0.1591 3 C1 2.0840 -0.5290 -0.2970 C.ar 1 UNK -0.0115 4 C2 1.8750 -1.9010 -0.4270 C.ar 1 UNK 0.0398 5 C3 2.7470 -2.8020 0.1810 C.ar 1 UNK -0.0467 6 C4 3.8300 -2.3300 0.9230 C.ar 1 UNK -0.0229 7 C5 4.0400 -0.9580 1.0540 C.ar 1 UNK 0.1584 8 F1 5.0810 -0.5050 1.7660 F 1 UNK -0.2025 9 N -4.1930 -1.0680 -0.3850 N.4 1 UNK 0.2313 10 C6 -2.8390 -1.0200 0.1800 C.3 1 UNK 0.0098 11 C7 -2.8470 -0.3600 1.5660 C.3 1 UNK -0.0067 12 C8 -3.4770 1.0280 1.5170 C.3 1 UNK -0.0431 13 C9 -4.8490 0.9690 0.8540 C.3 1 UNK -0.0124 14 C10 -4.7770 0.2690 -0.5010 C.3 1 UNK -0.0333 15 O 0.8960 -2.6350 -2.4050 O.2 1 UNK -0.2700 16 C11 0.7390 -2.4330 -1.2040 C.2 1 UNK 0.2469 17 N1 -0.4320 -2.6470 -0.5250 N.am 1 UNK -0.2915 18 C12 -0.8600 -2.4910 0.8520 C.3 1 UNK 0.0507 19 C13 -2.2910 -2.4430 0.3030 C.3 1 UNK 0.1392 20 C14 -1.7510 -2.9950 -1.0210 C.3 1 UNK 0.0507 21 O1 -3.2590 -3.2490 0.9800 O.3 1 UNK -0.3799 22 H 1.4378 0.1369 -0.7487 H 1 UNK 0.0655 23 H1 2.5918 -3.8175 0.0825 H 1 UNK 0.0626 24 H2 4.4756 -2.9964 1.3749 H 1 UNK 0.0647 25 H3 -4.1499 -1.4918 -1.3118 H 1 UNK 0.2017 26 H4 -4.7802 -1.6190 0.2411 H 1 UNK 0.2017 27 H5 -2.2192 -0.4399 -0.4713 H 1 UNK 0.0880 28 H6 -1.8397 -0.2731 1.9161 H 1 UNK 0.0321 29 H7 -3.4269 -0.9702 2.2265 H 1 UNK 0.0321 30 H8 -3.5835 1.4017 2.5140 H 1 UNK 0.0269 31 H9 -2.8444 1.6751 0.9460 H 1 UNK 0.0269 32 H10 -5.5211 0.4311 1.4896 H 1 UNK 0.0317 33 H11 -5.1949 1.9699 0.7007 H 1 UNK 0.0317 34 H12 -5.7659 0.1828 -0.9005 H 1 UNK 0.0814 35 H13 -4.1541 0.8520 -1.1468 H 1 UNK 0.0814 36 H14 -0.5297 -1.5907 1.3266 H 1 UNK 0.0495 37 H15 -0.5663 -3.1732 1.6222 H 1 UNK 0.0495 38 H16 -1.9134 -4.0418 -1.1718 H 1 UNK 0.0495 39 H17 -2.1118 -2.6576 -1.9702 H 1 UNK 0.0495 40 H18 -4.1234 -3.1435 0.5527 H 1 UNK 0.2106 @BOND 1 15 16 2 2 16 17 am 3 16 4 1 4 20 17 1 5 20 19 1 6 17 18 1 7 14 9 1 8 14 13 1 9 4 3 ar 10 4 5 ar 11 9 10 1 12 3 2 ar 13 10 19 1 14 10 11 1 15 5 6 ar 16 19 18 1 17 19 21 1 18 2 1 1 19 2 7 ar 20 13 12 1 21 6 7 ar 22 7 8 1 23 12 11 1 24 3 22 1 25 5 23 1 26 6 24 1 27 9 25 1 28 9 26 1 29 10 27 1 30 11 28 1 31 11 29 1 32 12 30 1 33 12 31 1 34 13 32 1 35 13 33 1 36 14 34 1 37 14 35 1 38 18 36 1 39 18 37 1 40 20 38 1 41 20 39 1 42 21 40 1 @MOLECULE FDBF03290 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 F 3.3800 1.2600 0.5780 F 1 UNK -0.2025 2 C 3.1670 -0.0570 0.4440 C.ar 1 UNK 0.1584 3 C1 2.0840 -0.5290 -0.2970 C.ar 1 UNK -0.0236 4 C2 1.8750 -1.9010 -0.4270 C.ar 1 UNK -0.0589 5 C3 2.7470 -2.8020 0.1810 C.ar 1 UNK -0.0589 6 C4 3.8300 -2.3300 0.9230 C.ar 1 UNK -0.0236 7 C5 4.0400 -0.9580 1.0540 C.ar 1 UNK 0.1584 8 F1 5.0810 -0.5050 1.7660 F 1 UNK -0.2025 9 H 1.4378 0.1369 -0.7487 H 1 UNK 0.0647 10 H1 1.0730 -2.2502 -0.9746 H 1 UNK 0.0618 11 H2 2.5918 -3.8175 0.0825 H 1 UNK 0.0618 12 H3 4.4756 -2.9964 1.3749 H 1 UNK 0.0647 @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 8 1 9 3 9 1 10 4 10 1 11 5 11 1 12 6 12 1 @MOLECULE FDBF03291 14 14 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.8960 -2.6350 -2.4050 O.2 1 UNK -0.2793 2 C 0.7390 -2.4330 -1.2040 C.2 1 UNK 0.2026 3 N -0.4320 -2.6470 -0.5250 N.am 1 UNK -0.2990 4 C1 -0.8600 -2.4910 0.8520 C.3 1 UNK 0.0420 5 C2 -2.2910 -2.4430 0.3030 C.3 1 UNK 0.0865 6 C3 -1.7510 -2.9950 -1.0210 C.3 1 UNK 0.0420 7 O1 -3.2590 -3.2490 0.9800 O.3 1 UNK -0.3887 8 H 1.5459 -2.0769 -0.6681 H 1 UNK 0.1253 9 H1 -0.5297 -1.5907 1.3266 H 1 UNK 0.0490 10 H2 -0.5663 -3.1732 1.6222 H 1 UNK 0.0490 11 H3 -2.8658 -1.5410 0.3336 H 1 UNK 0.0625 12 H4 -1.9134 -4.0418 -1.1718 H 1 UNK 0.0490 13 H5 -2.1118 -2.6576 -1.9702 H 1 UNK 0.0490 14 H6 -2.9233 -4.1552 1.0642 H 1 UNK 0.2099 @BOND 1 1 2 2 2 2 3 am 3 3 4 1 4 3 6 1 5 4 5 1 6 5 7 1 7 5 6 1 8 2 8 1 9 4 9 1 10 4 10 1 11 5 11 1 12 6 12 1 13 6 13 1 14 7 14 1 @MOLECULE FDBF03292 18 18 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.8220 -1.6200 1.4290 O.2 1 UNK -0.2749 2 C -1.1240 -0.6710 0.7160 C.2 1 UNK 0.2248 3 N -2.2770 -0.5130 -0.0240 N.am 1 UNK -0.2450 4 C1 -2.3070 0.6410 -0.7730 C.2 1 UNK 0.2223 5 O1 -3.2080 1.0430 -1.4970 O.2 1 UNK -0.2752 6 C2 -0.9950 1.3520 -0.5910 C.3 1 UNK 0.0354 7 C3 -0.2660 0.5760 0.5290 C.3 1 UNK 0.0416 8 C4 -3.3650 -1.4720 -0.0320 C.3 1 UNK 0.0108 9 C5 -0.3770 1.3630 1.8510 C.3 1 UNK -0.0536 10 H -1.1565 2.3687 -0.2993 H 1 UNK 0.0366 11 H1 -0.4250 1.3777 -1.4962 H 1 UNK 0.0366 12 H2 0.7617 0.3951 0.2922 H 1 UNK 0.0396 13 H3 -3.1271 -2.2867 0.6196 H 1 UNK 0.0433 14 H4 -3.5083 -1.8405 -1.0263 H 1 UNK 0.0433 15 H5 -4.2623 -0.9962 0.3048 H 1 UNK 0.0433 16 H6 -1.4083 1.5375 2.0767 H 1 UNK 0.0237 17 H7 0.1299 2.3001 1.7519 H 1 UNK 0.0237 18 H8 0.0703 0.7974 2.6415 H 1 UNK 0.0237 @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 1 9 7 9 1 10 6 10 1 11 6 11 1 12 7 12 1 13 8 13 1 14 8 14 1 15 8 15 1 16 9 16 1 17 9 17 1 18 9 18 1 @MOLECULE FDBF03293 17 18 0 0 0 SMALL GASTEIGER @ATOM 1 N -1.7100 -0.7840 0.0650 N.ar 1 UNK -0.2392 2 N1 -0.9090 -1.8840 0.1020 N.ar 1 UNK -0.1741 3 C 0.3290 -1.4010 -0.0060 C.ar 1 UNK 0.0606 4 C1 0.3700 -0.0030 -0.1130 C.ar 1 UNK 0.0593 5 C2 -0.9480 0.3810 -0.0670 C.ar 1 UNK 0.0770 6 C3 -1.6310 1.6280 -0.1220 C.ar 1 UNK -0.0355 7 C4 -2.9750 1.6530 -0.0460 C.ar 1 UNK -0.0583 8 C5 -3.7480 0.4320 0.0900 C.ar 1 UNK -0.0435 9 C6 -3.1070 -0.7460 0.1420 C.ar 1 UNK 0.0298 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 0.1537 12 H 1.1723 -1.9959 -0.0104 H 1 UNK 0.0855 13 H1 -1.0998 2.5074 -0.2195 H 1 UNK 0.0639 14 H2 -3.4661 2.5598 -0.0853 H 1 UNK 0.0619 15 H3 -4.7778 0.4692 0.1460 H 1 UNK 0.0633 16 H4 -3.6433 -1.6224 0.2386 H 1 UNK 0.0830 17 H5 1.4415 1.8259 0.1321 H 1 UNK 0.1083 @BOND 1 10 11 2 2 11 4 1 3 6 5 ar 4 6 7 ar 5 4 5 ar 6 4 3 ar 7 5 1 ar 8 7 8 ar 9 3 2 ar 10 1 2 ar 11 1 9 ar 12 8 9 ar 13 3 12 1 14 6 13 1 15 7 14 1 16 8 15 1 17 9 16 1 18 11 17 1 @MOLECULE FDBF03294 24 25 0 0 0 SMALL GASTEIGER @ATOM 1 N -1.7100 -0.7840 0.0650 N.ar 1 UNK -0.2396 2 N1 -0.9090 -1.8840 0.1020 N.ar 1 UNK -0.1711 3 C 0.3290 -1.4010 -0.0060 C.ar 1 UNK 0.0665 4 C1 0.3700 -0.0030 -0.1130 C.ar 1 UNK -0.0130 5 C2 -0.9480 0.3810 -0.0670 C.ar 1 UNK 0.0671 6 C3 -1.6310 1.6280 -0.1220 C.ar 1 UNK -0.0362 7 C4 -2.9750 1.6530 -0.0460 C.ar 1 UNK -0.0583 8 C5 -3.7480 0.4320 0.0900 C.ar 1 UNK -0.0435 9 C6 -3.1070 -0.7460 0.1420 C.ar 1 UNK 0.0297 10 C7 1.4690 -2.3360 0.0020 C.3 1 UNK -0.0025 11 C8 1.4640 -3.3230 -1.1900 C.3 1 UNK -0.0572 12 C9 1.6050 -3.1340 1.3200 C.3 1 UNK -0.0572 13 H 1.2021 0.6004 -0.2054 H 1 UNK 0.0657 14 H1 -1.0998 2.5074 -0.2195 H 1 UNK 0.0639 15 H2 -3.4661 2.5598 -0.0853 H 1 UNK 0.0619 16 H3 -4.7778 0.4692 0.1460 H 1 UNK 0.0633 17 H4 -3.6433 -1.6224 0.2386 H 1 UNK 0.0830 18 H5 2.3198 -1.6940 -0.0925 H 1 UNK 0.0359 19 H6 0.6181 -3.9735 -1.1109 H 1 UNK 0.0236 20 H7 2.3628 -3.9034 -1.1763 H 1 UNK 0.0236 21 H8 1.4076 -2.7745 -2.1070 H 1 UNK 0.0236 22 H9 0.7618 -3.7831 1.4326 H 1 UNK 0.0236 23 H10 1.6450 -2.4547 2.1457 H 1 UNK 0.0236 24 H11 2.5023 -3.7163 1.2934 H 1 UNK 0.0236 @BOND 1 11 10 1 2 6 5 ar 3 6 7 ar 4 4 5 ar 5 4 3 ar 6 5 1 ar 7 7 8 ar 8 3 10 1 9 3 2 ar 10 10 12 1 11 1 2 ar 12 1 9 ar 13 8 9 ar 14 4 13 1 15 6 14 1 16 7 15 1 17 8 16 1 18 9 17 1 19 10 18 1 20 11 19 1 21 11 20 1 22 11 21 1 23 12 22 1 24 12 23 1 25 12 24 1 @MOLECULE FDBF03295 26 27 0 0 0 SMALL GASTEIGER @ATOM 1 N -1.7100 -0.7840 0.0650 N.ar 1 UNK -0.2389 2 N1 -0.9090 -1.8840 0.1020 N.ar 1 UNK -0.1704 3 C 0.3290 -1.4010 -0.0060 C.ar 1 UNK 0.0767 4 C1 0.3700 -0.0030 -0.1130 C.ar 1 UNK 0.0627 5 C2 -0.9480 0.3810 -0.0670 C.ar 1 UNK 0.0773 6 C3 -1.6310 1.6280 -0.1220 C.ar 1 UNK -0.0355 7 C4 -2.9750 1.6530 -0.0460 C.ar 1 UNK -0.0583 8 C5 -3.7480 0.4320 0.0900 C.ar 1 UNK -0.0435 9 C6 -3.1070 -0.7460 0.1420 C.ar 1 UNK 0.0298 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 0.1540 12 C8 1.4690 -2.3360 0.0020 C.3 1 UNK -0.0019 13 C9 1.4640 -3.3230 -1.1900 C.3 1 UNK -0.0571 14 C10 1.6050 -3.1340 1.3200 C.3 1 UNK -0.0571 15 H -1.0998 2.5074 -0.2195 H 1 UNK 0.0639 16 H1 -3.4661 2.5598 -0.0853 H 1 UNK 0.0619 17 H2 -4.7778 0.4692 0.1460 H 1 UNK 0.0633 18 H3 -3.6433 -1.6224 0.2386 H 1 UNK 0.0830 19 H4 1.4415 1.8259 0.1321 H 1 UNK 0.1083 20 H5 2.3198 -1.6940 -0.0925 H 1 UNK 0.0359 21 H6 0.6181 -3.9735 -1.1109 H 1 UNK 0.0236 22 H7 2.3628 -3.9034 -1.1763 H 1 UNK 0.0236 23 H8 1.4076 -2.7745 -2.1070 H 1 UNK 0.0236 24 H9 0.7618 -3.7831 1.4326 H 1 UNK 0.0236 25 H10 1.6450 -2.4547 2.1457 H 1 UNK 0.0236 26 H11 2.5023 -3.7163 1.2934 H 1 UNK 0.0236 @BOND 1 13 12 1 2 10 11 2 3 11 4 1 4 6 5 ar 5 6 7 ar 6 4 5 ar 7 4 3 ar 8 5 1 ar 9 7 8 ar 10 3 12 1 11 3 2 ar 12 12 14 1 13 1 2 ar 14 1 9 ar 15 8 9 ar 16 6 15 1 17 7 16 1 18 8 17 1 19 9 18 1 20 11 19 1 21 12 20 1 22 13 21 1 23 13 22 1 24 13 23 1 25 14 24 1 26 14 25 1 27 14 26 1 @MOLECULE FDBF03296 26 27 0 0 0 SMALL GASTEIGER @ATOM 1 N -1.7100 -0.7840 0.0650 N.ar 1 UNK -0.2392 2 N1 -0.9090 -1.8840 0.1020 N.ar 1 UNK -0.1741 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 0.0627 5 C2 -0.9480 0.3810 -0.0670 C.ar 1 UNK 0.0773 6 C3 -1.6310 1.6280 -0.1220 C.ar 1 UNK -0.0355 7 C4 -2.9750 1.6530 -0.0460 C.ar 1 UNK -0.0583 8 C5 -3.7480 0.4320 0.0900 C.ar 1 UNK -0.0435 9 C6 -3.1070 -0.7460 0.1420 C.ar 1 UNK 0.0298 10 O 2.5660 0.4940 -0.7970 O.2 1 UNK -0.2917 11 C7 1.5020 0.8660 -0.2420 C.2 1 UNK 0.1692 12 C8 1.4880 2.3180 0.3140 C.3 1 UNK 0.0166 13 C9 2.5990 2.4840 1.3470 C.3 1 UNK -0.0556 14 C10 1.6380 3.3560 -0.8000 C.3 1 UNK -0.0556 15 H 1.1723 -1.9959 -0.0104 H 1 UNK 0.0855 16 H1 -1.0998 2.5074 -0.2195 H 1 UNK 0.0639 17 H2 -3.4661 2.5598 -0.0853 H 1 UNK 0.0619 18 H3 -4.7778 0.4692 0.1460 H 1 UNK 0.0633 19 H4 -3.6433 -1.6224 0.2386 H 1 UNK 0.0830 20 H5 0.5387 2.4847 0.7787 H 1 UNK 0.0375 21 H6 3.5475 2.3170 0.8807 H 1 UNK 0.0236 22 H7 2.4603 1.7757 2.1369 H 1 UNK 0.0236 23 H8 2.5682 3.4757 1.7477 H 1 UNK 0.0236 24 H9 2.5796 3.2201 -1.2897 H 1 UNK 0.0236 25 H10 1.5931 4.3391 -0.3799 H 1 UNK 0.0236 26 H11 0.8462 3.2348 -1.5094 H 1 UNK 0.0236 @BOND 1 14 12 1 2 10 11 2 3 11 4 1 4 11 12 1 5 6 5 ar 6 6 7 ar 7 4 5 ar 8 4 3 ar 9 5 1 ar 10 7 8 ar 11 3 2 ar 12 1 2 ar 13 1 9 ar 14 8 9 ar 15 12 13 1 16 3 15 1 17 6 16 1 18 7 17 1 19 8 18 1 20 9 19 1 21 12 20 1 22 13 21 1 23 13 22 1 24 13 23 1 25 14 24 1 26 14 25 1 27 14 26 1 @MOLECULE FDBF03297 15 16 0 0 0 SMALL GASTEIGER @ATOM 1 N -1.7100 -0.7840 0.0650 N.ar 1 UNK -0.2399 2 N1 -0.9090 -1.8840 0.1020 N.ar 1 UNK -0.1748 3 C 0.3290 -1.4010 -0.0060 C.ar 1 UNK 0.0504 4 C1 0.3700 -0.0030 -0.1130 C.ar 1 UNK -0.0165 5 C2 -0.9480 0.3810 -0.0670 C.ar 1 UNK 0.0668 6 C3 -1.6310 1.6280 -0.1220 C.ar 1 UNK -0.0362 7 C4 -2.9750 1.6530 -0.0460 C.ar 1 UNK -0.0583 8 C5 -3.7480 0.4320 0.0900 C.ar 1 UNK -0.0435 9 C6 -3.1070 -0.7460 0.1420 C.ar 1 UNK 0.0297 10 H 1.1723 -1.9959 -0.0104 H 1 UNK 0.0848 11 H1 1.2021 0.6004 -0.2054 H 1 UNK 0.0654 12 H2 -1.0998 2.5074 -0.2195 H 1 UNK 0.0639 13 H3 -3.4661 2.5598 -0.0853 H 1 UNK 0.0619 14 H4 -4.7778 0.4692 0.1460 H 1 UNK 0.0633 15 H5 -3.6433 -1.6224 0.2386 H 1 UNK 0.0830 @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 8 9 ar 11 3 10 1 12 4 11 1 13 6 12 1 14 7 13 1 15 8 14 1 16 9 15 1 @MOLECULE FDBF03299 29 30 0 0 0 SMALL GASTEIGER @ATOM 1 N -0.7200 1.3200 -0.8000 N.4 1 UNK 0.2272 2 C -1.9260 0.5000 -0.9020 C.3 1 UNK -0.0446 3 C1 0.3970 0.5270 -0.2880 C.3 1 UNK -0.0185 4 C2 0.6550 -0.6690 -1.2060 C.3 1 UNK -0.0053 5 C3 1.7460 -1.5640 -0.6170 C.3 1 UNK -0.0189 6 C4 2.9570 -0.8010 -0.1430 C.ar 1 UNK -0.0024 7 C5 2.9060 0.5830 0.1020 C.ar 1 UNK -0.0354 8 C6 1.6620 1.3900 -0.1830 C.3 1 UNK 0.0159 9 C7 4.0540 1.2440 0.5640 C.ar 1 UNK -0.0579 10 C8 5.2320 0.5370 0.8060 C.ar 1 UNK -0.0580 11 C9 5.2760 -0.8360 0.5840 C.ar 1 UNK -0.0199 12 C10 4.1440 -1.5030 0.1150 C.ar 1 UNK 0.1203 13 O 4.2190 -2.8510 -0.0810 O.3 1 UNK -0.5065 14 H -0.8967 2.0994 -0.1661 H 1 UNK 0.2013 15 H1 -0.4789 1.6688 -1.7277 H 1 UNK 0.2013 16 H2 -2.1878 0.1287 0.0668 H 1 UNK 0.0777 17 H3 -1.7434 -0.3224 -1.5618 H 1 UNK 0.0777 18 H4 -2.7294 1.0935 -1.2856 H 1 UNK 0.0777 19 H5 0.1435 0.1699 0.6883 H 1 UNK 0.0854 20 H6 -0.2472 -1.2346 -1.3109 H 1 UNK 0.0323 21 H7 0.9764 -0.3113 -2.1619 H 1 UNK 0.0323 22 H8 2.0564 -2.2594 -1.3686 H 1 UNK 0.0316 23 H9 1.3262 -2.0519 0.2378 H 1 UNK 0.0316 24 H10 1.5267 2.0983 0.6076 H 1 UNK 0.0368 25 H11 1.8016 1.8690 -1.1296 H 1 UNK 0.0368 26 H12 4.0268 2.2628 0.7263 H 1 UNK 0.0620 27 H13 6.0700 1.0318 1.1494 H 1 UNK 0.0619 28 H14 6.1458 -1.3607 0.7662 H 1 UNK 0.0654 29 H15 3.4719 -3.3210 -0.3954 H 1 UNK 0.2921 @BOND 1 4 5 1 2 4 3 1 3 2 1 1 4 1 3 1 5 5 6 1 6 3 8 1 7 8 7 1 8 6 7 ar 9 6 12 ar 10 13 12 1 11 7 9 ar 12 12 11 ar 13 9 10 ar 14 11 10 ar 15 1 14 1 16 1 15 1 17 2 16 1 18 2 17 1 19 2 18 1 20 3 19 1 21 4 20 1 22 4 21 1 23 5 22 1 24 5 23 1 25 8 24 1 26 8 25 1 27 9 26 1 28 10 27 1 29 11 28 1 30 13 29 1 @MOLECULE FDBF03300 32 33 0 0 0 SMALL GASTEIGER @ATOM 1 N -0.7200 1.3200 -0.8000 N.4 1 UNK 0.2333 2 C -1.9260 0.5000 -0.9020 C.3 1 UNK -0.0431 3 C1 0.3970 0.5270 -0.2880 C.3 1 UNK -0.0170 4 C2 0.6550 -0.6690 -1.2060 C.3 1 UNK -0.0053 5 C3 1.7460 -1.5640 -0.6170 C.3 1 UNK -0.0189 6 C4 2.9570 -0.8010 -0.1430 C.ar 1 UNK -0.0024 7 C5 2.9060 0.5830 0.1020 C.ar 1 UNK -0.0354 8 C6 1.6620 1.3900 -0.1830 C.3 1 UNK 0.0159 9 C7 4.0540 1.2440 0.5640 C.ar 1 UNK -0.0579 10 C8 5.2320 0.5370 0.8060 C.ar 1 UNK -0.0580 11 C9 5.2760 -0.8360 0.5840 C.ar 1 UNK -0.0199 12 C10 4.1440 -1.5030 0.1150 C.ar 1 UNK 0.1203 13 O 4.2190 -2.8510 -0.0810 O.3 1 UNK -0.5065 14 C11 -0.9610 2.4790 0.0590 C.3 1 UNK -0.0431 15 H -0.4772 1.6540 -1.7327 H 1 UNK 0.2031 16 H1 -2.1959 0.1404 0.0689 H 1 UNK 0.0777 17 H2 -1.7390 -0.3302 -1.5506 H 1 UNK 0.0777 18 H3 -2.7257 1.0897 -1.2990 H 1 UNK 0.0777 19 H4 0.1435 0.1699 0.6883 H 1 UNK 0.0854 20 H5 -0.2472 -1.2346 -1.3109 H 1 UNK 0.0323 21 H6 0.9764 -0.3113 -2.1619 H 1 UNK 0.0323 22 H7 2.0564 -2.2594 -1.3686 H 1 UNK 0.0316 23 H8 1.3262 -2.0519 0.2378 H 1 UNK 0.0316 24 H9 1.5267 2.0983 0.6076 H 1 UNK 0.0368 25 H10 1.8016 1.8690 -1.1296 H 1 UNK 0.0368 26 H11 4.0268 2.2628 0.7263 H 1 UNK 0.0620 27 H12 6.0700 1.0318 1.1494 H 1 UNK 0.0619 28 H13 6.1458 -1.3607 0.7662 H 1 UNK 0.0654 29 H14 3.4719 -3.3210 -0.3954 H 1 UNK 0.2921 30 H15 -1.2175 2.1464 1.0431 H 1 UNK 0.0777 31 H16 -1.7654 3.0593 -0.3423 H 1 UNK 0.0777 32 H17 -0.0764 3.0792 0.1046 H 1 UNK 0.0777 @BOND 1 4 5 1 2 4 3 1 3 2 1 1 4 1 3 1 5 1 14 1 6 5 6 1 7 3 8 1 8 8 7 1 9 6 7 ar 10 6 12 ar 11 13 12 1 12 7 9 ar 13 12 11 ar 14 9 10 ar 15 11 10 ar 16 1 15 1 17 2 16 1 18 2 17 1 19 2 18 1 20 3 19 1 21 4 20 1 22 4 21 1 23 5 22 1 24 5 23 1 25 8 24 1 26 8 25 1 27 9 26 1 28 10 27 1 29 11 28 1 30 13 29 1 31 14 30 1 32 14 31 1 33 14 32 1 @MOLECULE FDBF03301 18 18 0 0 0 SMALL GASTEIGER @ATOM 1 N -0.7200 1.3200 -0.8000 N.4 1 UNK 0.2188 2 S -4.8760 -0.5820 1.3180 S.2 1 UNK -0.1014 3 C -3.5300 -0.9660 0.3560 C.ar 1 UNK -0.0052 4 C1 -3.7110 -2.0570 -0.4340 C.ar 1 UNK -0.0514 5 C2 -5.0100 -2.6130 -0.2500 C.ar 1 UNK -0.0545 6 C3 -5.7480 -1.9080 0.6750 C.ar 1 UNK -0.0241 7 C4 -1.9260 0.5000 -0.9020 C.3 1 UNK -0.0308 8 C5 -2.2990 -0.0990 0.4560 C.3 1 UNK 0.0188 9 H -0.4933 1.7067 -1.7162 H 1 UNK 0.1994 10 H1 0.0558 0.7445 -0.4724 H 1 UNK 0.1994 11 H2 -0.8811 2.0810 -0.1402 H 1 UNK 0.1994 12 H3 -3.0012 -2.4332 -1.0818 H 1 UNK 0.0626 13 H4 -5.3570 -3.4459 -0.7509 H 1 UNK 0.0623 14 H5 -6.7131 -2.1505 0.9484 H 1 UNK 0.0693 15 H6 -1.7516 -0.2935 -1.5983 H 1 UNK 0.0816 16 H7 -2.7324 1.1200 -1.2340 H 1 UNK 0.0816 17 H8 -2.4882 0.6958 1.1469 H 1 UNK 0.0370 18 H9 -1.4849 -0.7074 0.7907 H 1 UNK 0.0370 @BOND 1 7 1 1 2 7 8 1 3 4 5 ar 4 4 3 ar 5 5 6 ar 6 3 8 1 7 3 2 ar 8 6 2 ar 9 1 9 1 10 1 10 1 11 1 11 1 12 4 12 1 13 5 13 1 14 6 14 1 15 7 15 1 16 7 16 1 17 8 17 1 18 8 18 1 @MOLECULE FDBF03302 32 33 0 0 0 SMALL GASTEIGER @ATOM 1 N -0.7200 1.3200 -0.8000 N.4 1 UNK 0.2292 2 C -1.9260 0.5000 -0.9020 C.3 1 UNK -0.0363 3 C1 0.3970 0.5270 -0.2880 C.3 1 UNK -0.0183 4 C2 0.6550 -0.6690 -1.2060 C.3 1 UNK -0.0053 5 C3 1.7460 -1.5640 -0.6170 C.3 1 UNK -0.0189 6 C4 2.9570 -0.8010 -0.1430 C.ar 1 UNK -0.0024 7 C5 2.9060 0.5830 0.1020 C.ar 1 UNK -0.0354 8 C6 1.6620 1.3900 -0.1830 C.3 1 UNK 0.0159 9 C7 4.0540 1.2440 0.5640 C.ar 1 UNK -0.0579 10 C8 5.2320 0.5370 0.8060 C.ar 1 UNK -0.0580 11 C9 5.2760 -0.8360 0.5840 C.ar 1 UNK -0.0199 12 C10 4.1440 -1.5030 0.1150 C.ar 1 UNK 0.1203 13 O 4.2190 -2.8510 -0.0810 O.3 1 UNK -0.5065 14 C11 -2.2990 -0.0990 0.4560 C.3 1 UNK -0.0245 15 H -0.8967 2.0994 -0.1661 H 1 UNK 0.2016 16 H1 -0.4789 1.6688 -1.7277 H 1 UNK 0.2016 17 H2 -1.7516 -0.2935 -1.5983 H 1 UNK 0.0811 18 H3 -2.7324 1.1200 -1.2340 H 1 UNK 0.0811 19 H4 0.1435 0.1699 0.6883 H 1 UNK 0.0854 20 H5 -0.2472 -1.2346 -1.3109 H 1 UNK 0.0323 21 H6 0.9764 -0.3113 -2.1619 H 1 UNK 0.0323 22 H7 2.0564 -2.2594 -1.3686 H 1 UNK 0.0316 23 H8 1.3262 -2.0519 0.2378 H 1 UNK 0.0316 24 H9 1.5267 2.0983 0.6076 H 1 UNK 0.0368 25 H10 1.8016 1.8690 -1.1296 H 1 UNK 0.0368 26 H11 4.0268 2.2628 0.7263 H 1 UNK 0.0620 27 H12 6.0700 1.0318 1.1494 H 1 UNK 0.0619 28 H13 6.1458 -1.3607 0.7662 H 1 UNK 0.0654 29 H14 3.4719 -3.3210 -0.3954 H 1 UNK 0.2921 30 H15 -1.5013 -0.7226 0.8020 H 1 UNK 0.0281 31 H16 -3.1902 -0.6827 0.3557 H 1 UNK 0.0281 32 H17 -2.4663 0.6894 1.1598 H 1 UNK 0.0281 @BOND 1 4 5 1 2 4 3 1 3 2 1 1 4 2 14 1 5 1 3 1 6 5 6 1 7 3 8 1 8 8 7 1 9 6 7 ar 10 6 12 ar 11 13 12 1 12 7 9 ar 13 12 11 ar 14 9 10 ar 15 11 10 ar 16 1 15 1 17 1 16 1 18 2 17 1 19 2 18 1 20 3 19 1 21 4 20 1 22 4 21 1 23 5 22 1 24 5 23 1 25 8 24 1 26 8 25 1 27 9 26 1 28 10 27 1 29 11 28 1 30 13 29 1 31 14 30 1 32 14 31 1 33 14 32 1 @MOLECULE FDBF03304 35 36 0 0 0 SMALL GASTEIGER @ATOM 1 N -0.7200 1.3200 -0.8000 N.4 1 UNK 0.2353 2 C -1.9260 0.5000 -0.9020 C.3 1 UNK -0.0348 3 C1 0.3970 0.5270 -0.2880 C.3 1 UNK -0.0168 4 C2 0.6550 -0.6690 -1.2060 C.3 1 UNK -0.0053 5 C3 1.7460 -1.5640 -0.6170 C.3 1 UNK -0.0189 6 C4 2.9570 -0.8010 -0.1430 C.ar 1 UNK -0.0024 7 C5 2.9060 0.5830 0.1020 C.ar 1 UNK -0.0354 8 C6 1.6620 1.3900 -0.1830 C.3 1 UNK 0.0159 9 C7 4.0540 1.2440 0.5640 C.ar 1 UNK -0.0579 10 C8 5.2320 0.5370 0.8060 C.ar 1 UNK -0.0580 11 C9 5.2760 -0.8360 0.5840 C.ar 1 UNK -0.0199 12 C10 4.1440 -1.5030 0.1150 C.ar 1 UNK 0.1203 13 O 4.2190 -2.8510 -0.0810 O.3 1 UNK -0.5065 14 C11 -2.2990 -0.0990 0.4560 C.3 1 UNK -0.0245 15 C12 -0.9610 2.4790 0.0590 C.3 1 UNK -0.0428 16 H -0.4772 1.6540 -1.7327 H 1 UNK 0.2033 17 H1 -1.7516 -0.2935 -1.5983 H 1 UNK 0.0812 18 H2 -2.7324 1.1200 -1.2340 H 1 UNK 0.0812 19 H3 0.1435 0.1699 0.6883 H 1 UNK 0.0854 20 H4 -0.2472 -1.2346 -1.3109 H 1 UNK 0.0323 21 H5 0.9764 -0.3113 -2.1619 H 1 UNK 0.0323 22 H6 2.0564 -2.2594 -1.3686 H 1 UNK 0.0316 23 H7 1.3262 -2.0519 0.2378 H 1 UNK 0.0316 24 H8 1.5267 2.0983 0.6076 H 1 UNK 0.0368 25 H9 1.8016 1.8690 -1.1296 H 1 UNK 0.0368 26 H10 4.0268 2.2628 0.7263 H 1 UNK 0.0620 27 H11 6.0700 1.0318 1.1494 H 1 UNK 0.0619 28 H12 6.1458 -1.3607 0.7662 H 1 UNK 0.0654 29 H13 3.4719 -3.3210 -0.3954 H 1 UNK 0.2921 30 H14 -1.5013 -0.7226 0.8020 H 1 UNK 0.0281 31 H15 -3.1902 -0.6827 0.3557 H 1 UNK 0.0281 32 H16 -2.4663 0.6894 1.1598 H 1 UNK 0.0281 33 H17 -1.2175 2.1464 1.0431 H 1 UNK 0.0778 34 H18 -1.7654 3.0593 -0.3423 H 1 UNK 0.0778 35 H19 -0.0764 3.0792 0.1046 H 1 UNK 0.0778 @BOND 1 4 5 1 2 4 3 1 3 2 1 1 4 2 14 1 5 1 3 1 6 1 15 1 7 5 6 1 8 3 8 1 9 8 7 1 10 6 7 ar 11 6 12 ar 12 13 12 1 13 7 9 ar 14 12 11 ar 15 9 10 ar 16 11 10 ar 17 1 16 1 18 2 17 1 19 2 18 1 20 3 19 1 21 4 20 1 22 4 21 1 23 5 22 1 24 5 23 1 25 8 24 1 26 8 25 1 27 9 26 1 28 10 27 1 29 11 28 1 30 13 29 1 31 14 30 1 32 14 31 1 33 14 32 1 34 15 33 1 35 15 34 1 36 15 35 1 @MOLECULE FDBF03306 38 39 0 0 0 SMALL GASTEIGER @ATOM 1 N -0.7200 1.3200 -0.8000 N.4 1 UNK 0.2355 2 C -1.9260 0.5000 -0.9020 C.3 1 UNK -0.0428 3 C1 0.3970 0.5270 -0.2880 C.3 1 UNK -0.0168 4 C2 0.6550 -0.6690 -1.2060 C.3 1 UNK -0.0053 5 C3 1.7460 -1.5640 -0.6170 C.3 1 UNK -0.0189 6 C4 2.9570 -0.8010 -0.1430 C.ar 1 UNK -0.0024 7 C5 2.9060 0.5830 0.1020 C.ar 1 UNK -0.0354 8 C6 1.6620 1.3900 -0.1830 C.3 1 UNK 0.0159 9 C7 4.0540 1.2440 0.5640 C.ar 1 UNK -0.0579 10 C8 5.2320 0.5370 0.8060 C.ar 1 UNK -0.0580 11 C9 5.2760 -0.8360 0.5840 C.ar 1 UNK -0.0199 12 C10 4.1440 -1.5030 0.1150 C.ar 1 UNK 0.1203 13 O 4.2190 -2.8510 -0.0810 O.3 1 UNK -0.5065 14 C11 -0.9610 2.4790 0.0590 C.3 1 UNK -0.0321 15 C12 -2.1040 3.3230 -0.4980 C.3 1 UNK -0.0153 16 C13 -2.3610 4.5480 0.3670 C.3 1 UNK -0.0605 17 H -0.4772 1.6540 -1.7327 H 1 UNK 0.2033 18 H1 -2.1959 0.1404 0.0689 H 1 UNK 0.0778 19 H2 -1.7390 -0.3302 -1.5506 H 1 UNK 0.0778 20 H3 -2.7257 1.0897 -1.2990 H 1 UNK 0.0778 21 H4 0.1435 0.1699 0.6883 H 1 UNK 0.0854 22 H5 -0.2472 -1.2346 -1.3109 H 1 UNK 0.0323 23 H6 0.9764 -0.3113 -2.1619 H 1 UNK 0.0323 24 H7 2.0564 -2.2594 -1.3686 H 1 UNK 0.0316 25 H8 1.3262 -2.0519 0.2378 H 1 UNK 0.0316 26 H9 1.5267 2.0983 0.6076 H 1 UNK 0.0368 27 H10 1.8016 1.8690 -1.1296 H 1 UNK 0.0368 28 H11 4.0268 2.2628 0.7263 H 1 UNK 0.0620 29 H12 6.0700 1.0318 1.1494 H 1 UNK 0.0619 30 H13 6.1458 -1.3607 0.7662 H 1 UNK 0.0654 31 H14 3.4719 -3.3210 -0.3954 H 1 UNK 0.2921 32 H15 -0.0731 3.0743 0.1059 H 1 UNK 0.0814 33 H16 -1.2257 2.1375 1.0379 H 1 UNK 0.0814 34 H17 -2.9924 2.7276 -0.5314 H 1 UNK 0.0314 35 H18 -1.8320 3.6538 -1.4786 H 1 UNK 0.0314 36 H19 -2.6348 4.2370 1.3535 H 1 UNK 0.0232 37 H20 -3.1554 5.1248 -0.0585 H 1 UNK 0.0232 38 H21 -1.4735 5.1438 0.4144 H 1 UNK 0.0232 @BOND 1 4 5 1 2 4 3 1 3 2 1 1 4 1 3 1 5 1 14 1 6 5 6 1 7 15 14 1 8 15 16 1 9 3 8 1 10 8 7 1 11 6 7 ar 12 6 12 ar 13 13 12 1 14 7 9 ar 15 12 11 ar 16 9 10 ar 17 11 10 ar 18 1 17 1 19 2 18 1 20 2 19 1 21 2 20 1 22 3 21 1 23 4 22 1 24 4 23 1 25 5 24 1 26 5 25 1 27 8 26 1 28 8 27 1 29 9 28 1 30 10 29 1 31 11 30 1 32 13 31 1 33 14 32 1 34 14 33 1 35 15 34 1 36 15 35 1 37 16 36 1 38 16 37 1 39 16 38 1 @MOLECULE FDBF03307 23 24 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.3970 0.5270 -0.2880 C.3 1 UNK -0.0488 2 C1 0.6550 -0.6690 -1.2060 C.3 1 UNK -0.0486 3 C2 1.7460 -1.5640 -0.6170 C.3 1 UNK -0.0240 4 C3 2.9570 -0.8010 -0.1430 C.ar 1 UNK -0.0028 5 C4 2.9060 0.5830 0.1020 C.ar 1 UNK -0.0407 6 C5 1.6620 1.3900 -0.1830 C.3 1 UNK -0.0273 7 C6 4.0540 1.2440 0.5640 C.ar 1 UNK -0.0581 8 C7 5.2320 0.5370 0.8060 C.ar 1 UNK -0.0580 9 C8 5.2760 -0.8360 0.5840 C.ar 1 UNK -0.0199 10 C9 4.1440 -1.5030 0.1150 C.ar 1 UNK 0.1203 11 O 4.2190 -2.8510 -0.0810 O.3 1 UNK -0.5065 12 H 0.1264 0.1747 0.6855 H 1 UNK 0.0268 13 H1 -0.3981 1.1167 -0.6942 H 1 UNK 0.0268 14 H2 0.9683 -0.3159 -2.1662 H 1 UNK 0.0269 15 H3 -0.2473 -1.2363 -1.3007 H 1 UNK 0.0269 16 H4 2.0564 -2.2594 -1.3686 H 1 UNK 0.0314 17 H5 1.3262 -2.0519 0.2378 H 1 UNK 0.0314 18 H6 1.5267 2.0983 0.6076 H 1 UNK 0.0313 19 H7 1.8016 1.8690 -1.1296 H 1 UNK 0.0313 20 H8 4.0268 2.2628 0.7263 H 1 UNK 0.0620 21 H9 6.0700 1.0318 1.1494 H 1 UNK 0.0619 22 H10 6.1458 -1.3607 0.7662 H 1 UNK 0.0654 23 H11 3.4719 -3.3210 -0.3954 H 1 UNK 0.2921 @BOND 1 1 2 1 2 1 6 1 3 2 3 1 4 3 4 1 5 4 5 ar 6 4 10 ar 7 5 6 1 8 5 7 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar 12 10 11 1 13 1 12 1 14 1 13 1 15 2 14 1 16 2 15 1 17 3 16 1 18 3 17 1 19 6 18 1 20 6 19 1 21 7 20 1 22 8 21 1 23 9 22 1 24 11 23 1 @MOLECULE FDBF03308 14 14 0 0 0 SMALL GASTEIGER @ATOM 1 N -3.0890 0.2360 -0.4520 N.pl3 1 UNK -0.3558 2 Br -9.0310 1.2190 0.4490 Br 1 UNK -0.0502 3 C -7.1870 0.9150 0.1690 C.ar 1 UNK 0.0207 4 C1 -6.4840 1.6940 -0.7490 C.ar 1 UNK -0.0106 5 C2 -5.1220 1.4700 -0.9560 C.ar 1 UNK 0.1450 6 F -4.4550 2.2240 -1.8410 F 1 UNK -0.2035 7 C3 -4.4590 0.4650 -0.2450 C.ar 1 UNK 0.0603 8 C4 -5.1690 -0.3140 0.6730 C.ar 1 UNK -0.0372 9 C5 -6.5300 -0.0890 0.8800 C.ar 1 UNK -0.0458 10 H -2.5903 0.7855 -1.0989 H 1 UNK 0.1424 11 H1 -2.6273 -0.4741 0.0498 H 1 UNK 0.1424 12 H2 -6.9707 2.4363 -1.2755 H 1 UNK 0.0658 13 H3 -4.6848 -1.0580 1.1993 H 1 UNK 0.0637 14 H4 -7.0508 -0.6655 1.5593 H 1 UNK 0.0629 @BOND 1 6 5 1 2 5 4 ar 3 5 7 ar 4 4 3 ar 5 1 7 1 6 7 8 ar 7 3 2 1 8 3 9 ar 9 8 9 ar 10 1 10 1 11 1 11 1 12 4 12 1 13 8 13 1 14 9 14 1 @MOLECULE FDBF03309 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 Br -9.0310 1.2190 0.4490 Br 1 UNK -0.0502 2 C -7.1870 0.9150 0.1690 C.ar 1 UNK 0.0206 3 C1 -6.4840 1.6940 -0.7490 C.ar 1 UNK -0.0125 4 C2 -5.1220 1.4700 -0.9560 C.ar 1 UNK 0.1244 5 F -4.4550 2.2240 -1.8410 F 1 UNK -0.2055 6 C3 -4.4590 0.4650 -0.2450 C.ar 1 UNK -0.0264 7 C4 -5.1690 -0.3140 0.6730 C.ar 1 UNK -0.0580 8 C5 -6.5300 -0.0890 0.8800 C.ar 1 UNK -0.0476 9 H -6.9707 2.4363 -1.2755 H 1 UNK 0.0657 10 H1 -3.4518 0.2995 -0.3971 H 1 UNK 0.0646 11 H2 -4.6848 -1.0580 1.1993 H 1 UNK 0.0619 12 H3 -7.0508 -0.6655 1.5593 H 1 UNK 0.0629 @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 7 ar 8 7 8 ar 9 3 9 1 10 6 10 1 11 7 11 1 12 8 12 1 @MOLECULE FDBF03310 5 4 0 0 0 SMALL GASTEIGER @ATOM 1 Cl 1.3690 -0.8020 0.0080 Cl 1 UNK 0.0977 2 O 1.4330 -0.1720 -1.5240 O.3 1 UNK -0.2852 3 O1 -0.0340 -0.8300 0.4710 O.3 1 UNK -0.2852 4 H 2.3540 -0.1537 -1.8278 H 1 UNK 0.2363 5 H1 -0.0714 -1.1987 1.3674 H 1 UNK 0.2363 @BOND 1 1 2 1 2 1 3 1 3 2 4 1 4 3 5 1 @MOLECULE FDBF03311 15 15 0 0 0 SMALL GASTEIGER @ATOM 1 O 11.0680 3.6780 -0.5270 O.2 1 UNK -0.2909 2 C 9.8770 3.8170 -0.2990 C.2 1 UNK 0.2044 3 C1 9.3850 5.0830 0.2690 C.2 1 UNK 0.2765 4 O1 10.1810 5.9840 0.4830 O.2 1 UNK -0.2674 5 N 8.0690 5.1980 0.5320 N.am 1 UNK -0.3064 6 C2 7.5680 6.4390 1.0930 C.3 1 UNK 0.0236 7 C3 7.6020 6.3530 2.6300 C.3 1 UNK -0.0328 8 C4 6.2740 6.1530 1.8770 C.3 1 UNK -0.0328 9 H 9.2175 3.0501 -0.5036 H 1 UNK 0.1130 10 H1 7.4556 4.4506 0.3462 H 1 UNK 0.1494 11 H2 7.8770 7.1555 0.3608 H 1 UNK 0.0498 12 H3 7.7592 7.2370 3.2120 H 1 UNK 0.0284 13 H4 8.1602 5.7839 3.3438 H 1 UNK 0.0284 14 H5 5.8250 5.1828 1.8327 H 1 UNK 0.0284 15 H6 5.3031 6.6002 1.9235 H 1 UNK 0.0284 @BOND 1 1 2 2 2 2 3 1 3 3 4 2 4 3 5 am 5 5 6 1 6 6 8 1 7 6 7 1 8 8 7 1 9 2 9 1 10 5 10 1 11 6 11 1 12 7 12 1 13 7 13 1 14 8 14 1 15 8 15 1 @MOLECULE FDBF03312 26 27 0 0 0 SMALL GASTEIGER @ATOM 1 O 7.9440 -1.5460 1.4950 O.2 1 UNK -0.2759 2 C 8.0770 -2.3700 0.6040 C.2 1 UNK 0.2125 3 N 8.9050 -2.1920 -0.4480 N.am 1 UNK -0.3012 4 C1 9.7180 -0.9950 -0.5570 C.3 1 UNK 0.0178 5 C2 10.4390 -1.2460 -1.9000 C.3 1 UNK -0.0210 6 C3 10.3700 -2.7730 -2.0960 C.3 1 UNK -0.0210 7 C4 11.5560 -3.3200 -1.2780 C.3 1 UNK -0.0485 8 C5 12.6070 -2.1900 -1.2330 C.3 1 UNK -0.0524 9 C6 11.9380 -0.9180 -1.7930 C.3 1 UNK -0.0485 10 C7 9.0400 -3.2190 -1.4630 C.3 1 UNK 0.0178 11 C8 7.2820 -3.6460 0.6690 C.3 1 UNK 0.0124 12 H 9.1141 -0.1125 -0.5947 H 1 UNK 0.0467 13 H1 10.3752 -0.8326 0.2716 H 1 UNK 0.0467 14 H2 9.9962 -0.6577 -2.6763 H 1 UNK 0.0319 15 H3 10.4174 -3.1022 -3.1130 H 1 UNK 0.0319 16 H4 11.9646 -4.1878 -1.7522 H 1 UNK 0.0269 17 H5 11.2507 -3.6074 -0.2936 H 1 UNK 0.0269 18 H6 12.9228 -2.0237 -0.2243 H 1 UNK 0.0265 19 H7 13.4684 -2.4508 -1.8117 H 1 UNK 0.0265 20 H8 12.0925 -0.0928 -1.1297 H 1 UNK 0.0269 21 H9 12.3495 -0.6412 -2.7412 H 1 UNK 0.0269 22 H10 9.1093 -4.1972 -1.0350 H 1 UNK 0.0467 23 H11 8.2166 -3.3015 -2.1413 H 1 UNK 0.0467 24 H12 7.5133 -4.2540 -0.1806 H 1 UNK 0.0323 25 H13 6.2371 -3.4156 0.6689 H 1 UNK 0.0323 26 H14 7.5303 -4.1757 1.5649 H 1 UNK 0.0323 @BOND 1 6 5 1 2 6 10 1 3 6 7 1 4 5 9 1 5 5 4 1 6 9 8 1 7 10 3 1 8 7 8 1 9 4 3 1 10 3 2 am 11 2 11 1 12 2 1 2 13 4 12 1 14 4 13 1 15 5 14 1 16 6 15 1 17 7 16 1 18 7 17 1 19 8 18 1 20 8 19 1 21 9 20 1 22 9 21 1 23 10 22 1 24 10 23 1 25 11 24 1 26 11 25 1 27 11 26 1 @MOLECULE FDBF03313 30 31 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 0.2031 3 N 8.9050 -2.1920 -0.4480 N.am 1 UNK -0.2919 4 C1 9.7180 -0.9950 -0.5570 C.3 1 UNK 0.1050 5 C2 10.4390 -1.2460 -1.9000 C.3 1 UNK -0.0096 6 C3 10.3700 -2.7730 -2.0960 C.3 1 UNK -0.0202 7 C4 11.5560 -3.3200 -1.2780 C.3 1 UNK -0.0485 8 C5 12.6070 -2.1900 -1.2330 C.3 1 UNK -0.0524 9 C6 11.9380 -0.9180 -1.7930 C.3 1 UNK -0.0478 10 C7 9.0400 -3.2190 -1.4630 C.3 1 UNK 0.0184 11 O1 7.6930 0.2400 -0.6290 O.2 1 UNK -0.2738 12 C8 8.9130 0.2770 -0.5900 C.2 1 UNK 0.2336 13 N1 9.6270 1.4180 -0.5730 N.am 1 UNK -0.3168 14 C9 8.9270 2.6900 -0.5900 C.3 1 UNK 0.0001 15 H 7.5308 -3.2440 0.6572 H 1 UNK 0.1253 16 H1 10.3645 -0.8483 0.2829 H 1 UNK 0.0599 17 H2 9.9962 -0.6577 -2.6763 H 1 UNK 0.0327 18 H3 10.4174 -3.1022 -3.1130 H 1 UNK 0.0319 19 H4 11.9646 -4.1878 -1.7522 H 1 UNK 0.0269 20 H5 11.2507 -3.6074 -0.2936 H 1 UNK 0.0269 21 H6 12.9228 -2.0237 -0.2243 H 1 UNK 0.0265 22 H7 13.4684 -2.4508 -1.8117 H 1 UNK 0.0265 23 H8 12.0925 -0.0928 -1.1297 H 1 UNK 0.0269 24 H9 12.3495 -0.6412 -2.7412 H 1 UNK 0.0269 25 H10 9.1093 -4.1972 -1.0350 H 1 UNK 0.0467 26 H11 8.2166 -3.3015 -2.1413 H 1 UNK 0.0467 27 H12 10.6108 1.3904 -0.5494 H 1 UNK 0.1484 28 H13 7.8716 2.5160 -0.6153 H 1 UNK 0.0426 29 H14 9.2178 3.2456 -1.4570 H 1 UNK 0.0426 30 H15 9.1758 3.2458 0.2898 H 1 UNK 0.0426 @BOND 1 6 5 1 2 6 10 1 3 6 7 1 4 5 9 1 5 5 4 1 6 9 8 1 7 10 3 1 8 7 8 1 9 11 12 2 10 12 13 am 11 12 4 1 12 14 13 1 13 4 3 1 14 3 2 am 15 2 1 2 16 2 15 1 17 4 16 1 18 5 17 1 19 6 18 1 20 7 19 1 21 7 20 1 22 8 21 1 23 8 22 1 24 9 23 1 25 9 24 1 26 10 25 1 27 10 26 1 28 13 27 1 29 14 28 1 30 14 29 1 31 14 30 1 @MOLECULE FDBF03314 30 31 0 0 0 SMALL GASTEIGER @ATOM 1 O 7.9440 -1.5460 1.4950 O.2 1 UNK -0.2739 2 C 8.0770 -2.3700 0.6040 C.2 1 UNK 0.2327 3 N 8.9050 -2.1920 -0.4480 N.am 1 UNK -0.2996 4 C1 9.7180 -0.9950 -0.5570 C.3 1 UNK 0.0178 5 C2 10.4390 -1.2460 -1.9000 C.3 1 UNK -0.0210 6 C3 10.3700 -2.7730 -2.0960 C.3 1 UNK -0.0210 7 C4 11.5560 -3.3200 -1.2780 C.3 1 UNK -0.0485 8 C5 12.6070 -2.1900 -1.2330 C.3 1 UNK -0.0524 9 C6 11.9380 -0.9180 -1.7930 C.3 1 UNK -0.0485 10 C7 9.0400 -3.2190 -1.4630 C.3 1 UNK 0.0178 11 O1 5.0710 -4.9500 -0.2840 O.2 1 UNK -0.2795 12 C8 4.9090 -4.0620 0.5380 C.2 1 UNK 0.2003 13 N1 5.9190 -3.3550 1.0790 N.am 1 UNK -0.3093 14 C9 7.2820 -3.6460 0.6690 C.3 1 UNK 0.0881 15 H 9.1141 -0.1125 -0.5947 H 1 UNK 0.0467 16 H1 10.3752 -0.8326 0.2716 H 1 UNK 0.0467 17 H2 9.9962 -0.6577 -2.6763 H 1 UNK 0.0319 18 H3 10.4174 -3.1022 -3.1130 H 1 UNK 0.0319 19 H4 11.9646 -4.1878 -1.7522 H 1 UNK 0.0269 20 H5 11.2507 -3.6074 -0.2936 H 1 UNK 0.0269 21 H6 12.9228 -2.0237 -0.2243 H 1 UNK 0.0265 22 H7 13.4684 -2.4508 -1.8117 H 1 UNK 0.0265 23 H8 12.0925 -0.0928 -1.1297 H 1 UNK 0.0269 24 H9 12.3495 -0.6412 -2.7412 H 1 UNK 0.0269 25 H10 9.1093 -4.1972 -1.0350 H 1 UNK 0.0467 26 H11 8.2166 -3.3015 -2.1413 H 1 UNK 0.0467 27 H12 3.9454 -3.8413 0.8343 H 1 UNK 0.1251 28 H13 5.7366 -2.6511 1.7427 H 1 UNK 0.1489 29 H14 7.7322 -4.3096 1.3774 H 1 UNK 0.0558 30 H15 7.2703 -4.1051 -0.2974 H 1 UNK 0.0558 @BOND 1 6 5 1 2 6 10 1 3 6 7 1 4 5 9 1 5 5 4 1 6 9 8 1 7 10 3 1 8 7 8 1 9 4 3 1 10 3 2 am 11 11 12 2 12 12 13 am 13 2 14 1 14 2 1 2 15 14 13 1 16 4 15 1 17 4 16 1 18 5 17 1 19 6 18 1 20 7 19 1 21 7 20 1 22 8 21 1 23 8 22 1 24 9 23 1 25 9 24 1 26 10 25 1 27 10 26 1 28 12 27 1 29 13 28 1 30 14 29 1 31 14 30 1 @MOLECULE FDBF03315 38 39 0 0 0 SMALL GASTEIGER @ATOM 1 O 7.9440 -1.5460 1.4950 O.2 1 UNK -0.2756 2 C 8.0770 -2.3700 0.6040 C.2 1 UNK 0.2161 3 N 8.9050 -2.1920 -0.4480 N.am 1 UNK -0.3009 4 C1 9.7180 -0.9950 -0.5570 C.3 1 UNK 0.0178 5 C2 10.4390 -1.2460 -1.9000 C.3 1 UNK -0.0210 6 C3 10.3700 -2.7730 -2.0960 C.3 1 UNK -0.0210 7 C4 11.5560 -3.3200 -1.2780 C.3 1 UNK -0.0485 8 C5 12.6070 -2.1900 -1.2330 C.3 1 UNK -0.0524 9 C6 11.9380 -0.9180 -1.7930 C.3 1 UNK -0.0485 10 C7 9.0400 -3.2190 -1.4630 C.3 1 UNK 0.0178 11 C8 7.9530 -4.6910 1.5870 C.3 1 UNK -0.0295 12 C9 7.1630 -6.0130 1.5390 C.3 1 UNK -0.0596 13 C10 9.3950 -4.9620 1.1160 C.3 1 UNK -0.0596 14 C11 7.9830 -4.1800 3.0400 C.3 1 UNK -0.0596 15 C12 7.2820 -3.6460 0.6690 C.3 1 UNK 0.0290 16 H 9.1141 -0.1125 -0.5947 H 1 UNK 0.0467 17 H1 10.3752 -0.8326 0.2716 H 1 UNK 0.0467 18 H2 9.9962 -0.6577 -2.6763 H 1 UNK 0.0319 19 H3 10.4174 -3.1022 -3.1130 H 1 UNK 0.0319 20 H4 11.9646 -4.1878 -1.7522 H 1 UNK 0.0269 21 H5 11.2507 -3.6074 -0.2936 H 1 UNK 0.0269 22 H6 12.9228 -2.0237 -0.2243 H 1 UNK 0.0265 23 H7 13.4684 -2.4508 -1.8117 H 1 UNK 0.0265 24 H8 12.0925 -0.0928 -1.1297 H 1 UNK 0.0269 25 H9 12.3495 -0.6412 -2.7412 H 1 UNK 0.0269 26 H10 9.1093 -4.1972 -1.0350 H 1 UNK 0.0467 27 H11 8.2166 -3.3015 -2.1413 H 1 UNK 0.0467 28 H12 7.1365 -6.3763 0.5329 H 1 UNK 0.0235 29 H13 6.1642 -5.8444 1.8837 H 1 UNK 0.0235 30 H14 7.6397 -6.7364 2.1670 H 1 UNK 0.0235 31 H15 9.3797 -5.3173 0.1068 H 1 UNK 0.0235 32 H16 9.8436 -5.7003 1.7473 H 1 UNK 0.0235 33 H17 9.9629 -4.0566 1.1668 H 1 UNK 0.0235 34 H18 8.5299 -3.2614 3.0838 H 1 UNK 0.0235 35 H19 8.4577 -4.9079 3.6643 H 1 UNK 0.0235 36 H20 6.9822 -4.0158 3.3811 H 1 UNK 0.0235 37 H21 7.1987 -4.0532 -0.3170 H 1 UNK 0.0364 38 H22 6.3176 -3.4179 1.0725 H 1 UNK 0.0364 @BOND 1 6 5 1 2 6 10 1 3 6 7 1 4 5 9 1 5 5 4 1 6 9 8 1 7 10 3 1 8 7 8 1 9 4 3 1 10 3 2 am 11 2 15 1 12 2 1 2 13 15 11 1 14 13 11 1 15 12 11 1 16 11 14 1 17 4 16 1 18 4 17 1 19 5 18 1 20 6 19 1 21 7 20 1 22 7 21 1 23 8 22 1 24 8 23 1 25 9 24 1 26 9 25 1 27 10 26 1 28 10 27 1 29 12 28 1 30 12 29 1 31 12 30 1 32 13 31 1 33 13 32 1 34 13 33 1 35 14 34 1 36 14 35 1 37 14 36 1 38 15 37 1 39 15 38 1 @MOLECULE FDBF03316 25 25 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.4530 -4.7460 0.6860 C.3 1 UNK -0.0255 2 C1 2.2530 -4.8790 -0.8390 C.3 1 UNK -0.0488 3 C2 1.1510 -5.9170 -1.1310 C.3 1 UNK -0.0528 4 C3 1.5440 -7.2790 -0.5250 C.3 1 UNK -0.0530 5 C4 1.7220 -7.1400 1.0000 C.3 1 UNK -0.0528 6 C5 2.8260 -6.1080 1.3050 C.3 1 UNK -0.0488 7 C6 3.5310 -3.6900 1.0140 C.3 1 UNK 0.0142 8 O 1.4350 -2.1590 1.8580 O.2 1 UNK -0.2795 9 C7 2.1060 -1.7390 0.9290 C.2 1 UNK 0.2000 10 N 3.1680 -2.4070 0.4380 N.am 1 UNK -0.3176 11 H 1.5277 -4.4198 1.1130 H 1 UNK 0.0316 12 H1 1.9650 -3.9313 -1.2438 H 1 UNK 0.0268 13 H2 3.1692 -5.1992 -1.2895 H 1 UNK 0.0268 14 H3 1.0313 -6.0201 -2.1893 H 1 UNK 0.0265 15 H4 0.2309 -5.5882 -0.6949 H 1 UNK 0.0265 16 H5 2.4633 -7.6100 -0.9613 H 1 UNK 0.0265 17 H6 0.7719 -7.9917 -0.7271 H 1 UNK 0.0265 18 H7 1.9976 -8.0877 1.4133 H 1 UNK 0.0265 19 H8 0.8012 -6.8112 1.4346 H 1 UNK 0.0265 20 H9 2.9288 -6.0004 2.3646 H 1 UNK 0.0268 21 H10 3.7507 -6.4454 0.8855 H 1 UNK 0.0268 22 H11 3.6157 -3.5894 2.0759 H 1 UNK 0.0465 23 H12 4.4663 -4.0060 0.6012 H 1 UNK 0.0465 24 H13 1.8494 -0.8352 0.5021 H 1 UNK 0.1251 25 H14 3.6930 -2.0291 -0.3042 H 1 UNK 0.1484 @BOND 1 3 2 1 2 3 4 1 3 2 1 1 4 4 5 1 5 10 9 am 6 10 7 1 7 1 7 1 8 1 6 1 9 9 8 2 10 5 6 1 11 1 11 1 12 2 12 1 13 2 13 1 14 3 14 1 15 3 15 1 16 4 16 1 17 4 17 1 18 5 18 1 19 5 19 1 20 6 20 1 21 6 21 1 22 7 22 1 23 7 23 1 24 9 24 1 25 10 25 1 @MOLECULE FDBF03317 18 18 0 0 0 SMALL GASTEIGER @ATOM 1 C 8.9270 2.6900 -0.5900 C.3 1 UNK 0.0032 2 O 11.0680 3.6780 -0.5270 O.2 1 UNK -0.2875 3 C1 9.8770 3.8170 -0.2990 C.2 1 UNK 0.2141 4 C2 9.3850 5.0830 0.2690 C.2 1 UNK 0.2795 5 O1 10.1810 5.9840 0.4830 O.2 1 UNK -0.2670 6 N 8.0690 5.1980 0.5320 N.am 1 UNK -0.3061 7 C3 7.5680 6.4390 1.0930 C.3 1 UNK 0.0236 8 C4 7.6020 6.3530 2.6300 C.3 1 UNK -0.0328 9 C5 6.2740 6.1530 1.8770 C.3 1 UNK -0.0328 10 H 9.4697 1.8619 -0.9957 H 1 UNK 0.0311 11 H1 8.1927 3.0159 -1.2968 H 1 UNK 0.0311 12 H2 8.4420 2.3896 0.3152 H 1 UNK 0.0311 13 H3 7.4556 4.4506 0.3462 H 1 UNK 0.1494 14 H4 7.8770 7.1555 0.3608 H 1 UNK 0.0498 15 H5 7.7592 7.2370 3.2120 H 1 UNK 0.0284 16 H6 8.1602 5.7839 3.3438 H 1 UNK 0.0284 17 H7 5.8250 5.1828 1.8327 H 1 UNK 0.0284 18 H8 5.3031 6.6002 1.9235 H 1 UNK 0.0284 @BOND 1 1 3 1 2 2 3 2 3 3 4 1 4 4 5 2 5 4 6 am 6 6 7 1 7 7 9 1 8 7 8 1 9 9 8 1 10 1 10 1 11 1 11 1 12 1 12 1 13 6 13 1 14 7 14 1 15 8 15 1 16 8 16 1 17 9 17 1 18 9 18 1 @MOLECULE FDBF03318 25 25 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.4530 -4.7460 0.6860 C.3 1 UNK -0.0328 2 C1 2.2530 -4.8790 -0.8390 C.3 1 UNK -0.0498 3 C2 1.1510 -5.9170 -1.1310 C.3 1 UNK -0.0528 4 C3 1.5440 -7.2790 -0.5250 C.3 1 UNK -0.0530 5 C4 1.7220 -7.1400 1.0000 C.3 1 UNK -0.0528 6 C5 2.8260 -6.1080 1.3050 C.3 1 UNK -0.0498 7 O 5.0710 -4.9500 -0.2840 O.2 1 UNK -0.2760 8 C6 4.9090 -4.0620 0.5380 C.2 1 UNK 0.2107 9 N 5.9190 -3.3550 1.0790 N.am 1 UNK -0.3293 10 C7 3.5310 -3.6900 1.0140 C.3 1 UNK 0.0266 11 H 1.5277 -4.4198 1.1130 H 1 UNK 0.0305 12 H1 1.9650 -3.9313 -1.2438 H 1 UNK 0.0268 13 H2 3.1692 -5.1992 -1.2895 H 1 UNK 0.0268 14 H3 1.0313 -6.0201 -2.1893 H 1 UNK 0.0265 15 H4 0.2309 -5.5882 -0.6949 H 1 UNK 0.0265 16 H5 2.4633 -7.6100 -0.9613 H 1 UNK 0.0265 17 H6 0.7719 -7.9917 -0.7271 H 1 UNK 0.0265 18 H7 1.9976 -8.0877 1.4133 H 1 UNK 0.0265 19 H8 0.8012 -6.8112 1.4346 H 1 UNK 0.0265 20 H9 2.9288 -6.0004 2.3646 H 1 UNK 0.0268 21 H10 3.7507 -6.4454 0.8855 H 1 UNK 0.0268 22 H11 6.8485 -3.5433 0.8148 H 1 UNK 0.1449 23 H12 5.7280 -2.6497 1.7388 H 1 UNK 0.1449 24 H13 3.2515 -2.7671 0.5503 H 1 UNK 0.0361 25 H14 3.5791 -3.6141 2.0802 H 1 UNK 0.0361 @BOND 1 3 2 1 2 3 4 1 3 2 1 1 4 4 5 1 5 7 8 2 6 8 10 1 7 8 9 am 8 1 10 1 9 1 6 1 10 5 6 1 11 1 11 1 12 2 12 1 13 2 13 1 14 3 14 1 15 3 15 1 16 4 16 1 17 4 17 1 18 5 18 1 19 5 19 1 20 6 20 1 21 6 21 1 22 9 22 1 23 9 23 1 24 10 24 1 25 10 25 1 @MOLECULE FDBF03319 33 34 0 0 0 SMALL GASTEIGER @ATOM 1 O 7.9440 -1.5460 1.4950 O.2 1 UNK -0.2739 2 C 8.0770 -2.3700 0.6040 C.2 1 UNK 0.2327 3 N 8.9050 -2.1920 -0.4480 N.am 1 UNK -0.2996 4 C1 9.7180 -0.9950 -0.5570 C.3 1 UNK 0.0178 5 C2 10.4390 -1.2460 -1.9000 C.3 1 UNK -0.0210 6 C3 10.3700 -2.7730 -2.0960 C.3 1 UNK -0.0210 7 C4 11.5560 -3.3200 -1.2780 C.3 1 UNK -0.0485 8 C5 12.6070 -2.1900 -1.2330 C.3 1 UNK -0.0524 9 C6 11.9380 -0.9180 -1.7930 C.3 1 UNK -0.0485 10 C7 9.0400 -3.2190 -1.4630 C.3 1 UNK 0.0178 11 O1 5.0710 -4.9500 -0.2840 O.2 1 UNK -0.2761 12 C8 4.9090 -4.0620 0.5380 C.2 1 UNK 0.2103 13 N1 5.9190 -3.3550 1.0790 N.am 1 UNK -0.3069 14 C9 3.5310 -3.6900 1.0140 C.3 1 UNK 0.0122 15 C10 7.2820 -3.6460 0.6690 C.3 1 UNK 0.0883 16 H 9.1141 -0.1125 -0.5947 H 1 UNK 0.0467 17 H1 10.3752 -0.8326 0.2716 H 1 UNK 0.0467 18 H2 9.9962 -0.6577 -2.6763 H 1 UNK 0.0319 19 H3 10.4174 -3.1022 -3.1130 H 1 UNK 0.0319 20 H4 11.9646 -4.1878 -1.7522 H 1 UNK 0.0269 21 H5 11.2507 -3.6074 -0.2936 H 1 UNK 0.0269 22 H6 12.9228 -2.0237 -0.2243 H 1 UNK 0.0265 23 H7 13.4684 -2.4508 -1.8117 H 1 UNK 0.0265 24 H8 12.0925 -0.0928 -1.1297 H 1 UNK 0.0269 25 H9 12.3495 -0.6412 -2.7412 H 1 UNK 0.0269 26 H10 9.1093 -4.1972 -1.0350 H 1 UNK 0.0467 27 H11 8.2166 -3.3015 -2.1413 H 1 UNK 0.0467 28 H12 5.7366 -2.6511 1.7427 H 1 UNK 0.1492 29 H13 2.8062 -4.3074 0.5258 H 1 UNK 0.0322 30 H14 3.3388 -2.6632 0.7825 H 1 UNK 0.0322 31 H15 3.4680 -3.8348 2.0723 H 1 UNK 0.0322 32 H16 7.7322 -4.3096 1.3774 H 1 UNK 0.0558 33 H17 7.2703 -4.1051 -0.2974 H 1 UNK 0.0558 @BOND 1 6 5 1 2 6 10 1 3 6 7 1 4 5 9 1 5 5 4 1 6 9 8 1 7 10 3 1 8 7 8 1 9 4 3 1 10 3 2 am 11 11 12 2 12 12 14 1 13 12 13 am 14 2 15 1 15 2 1 2 16 15 13 1 17 4 16 1 18 4 17 1 19 5 18 1 20 6 19 1 21 7 20 1 22 7 21 1 23 8 22 1 24 8 23 1 25 9 24 1 26 9 25 1 27 10 26 1 28 10 27 1 29 13 28 1 30 14 29 1 31 14 30 1 32 14 31 1 33 15 32 1 34 15 33 1 @MOLECULE FDBF03320 28 28 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.4530 -4.7460 0.6860 C.3 1 UNK -0.0328 2 C1 2.2530 -4.8790 -0.8390 C.3 1 UNK -0.0498 3 C2 1.1510 -5.9170 -1.1310 C.3 1 UNK -0.0528 4 C3 1.5440 -7.2790 -0.5250 C.3 1 UNK -0.0530 5 C4 1.7220 -7.1400 1.0000 C.3 1 UNK -0.0528 6 C5 2.8260 -6.1080 1.3050 C.3 1 UNK -0.0498 7 O 5.0710 -4.9500 -0.2840 O.2 1 UNK -0.2758 8 C6 4.9090 -4.0620 0.5380 C.2 1 UNK 0.2130 9 N 5.9190 -3.3550 1.0790 N.am 1 UNK -0.3184 10 C7 3.5310 -3.6900 1.0140 C.3 1 UNK 0.0268 11 C8 7.2820 -3.6460 0.6690 C.3 1 UNK 0.0001 12 H 1.5277 -4.4198 1.1130 H 1 UNK 0.0305 13 H1 1.9650 -3.9313 -1.2438 H 1 UNK 0.0268 14 H2 3.1692 -5.1992 -1.2895 H 1 UNK 0.0268 15 H3 1.0313 -6.0201 -2.1893 H 1 UNK 0.0265 16 H4 0.2309 -5.5882 -0.6949 H 1 UNK 0.0265 17 H5 2.4633 -7.6100 -0.9613 H 1 UNK 0.0265 18 H6 0.7719 -7.9917 -0.7271 H 1 UNK 0.0265 19 H7 1.9976 -8.0877 1.4133 H 1 UNK 0.0265 20 H8 0.8012 -6.8112 1.4346 H 1 UNK 0.0265 21 H9 2.9288 -6.0004 2.3646 H 1 UNK 0.0268 22 H10 3.7507 -6.4454 0.8855 H 1 UNK 0.0268 23 H11 5.7366 -2.6511 1.7427 H 1 UNK 0.1484 24 H12 3.2515 -2.7671 0.5503 H 1 UNK 0.0361 25 H13 3.5791 -3.6141 2.0802 H 1 UNK 0.0361 26 H14 7.2763 -4.4354 -0.0533 H 1 UNK 0.0426 27 H15 7.8544 -3.9467 1.5215 H 1 UNK 0.0426 28 H16 7.7191 -2.7702 0.2367 H 1 UNK 0.0426 @BOND 1 3 2 1 2 3 4 1 3 2 1 1 4 4 5 1 5 7 8 2 6 8 10 1 7 8 9 am 8 11 9 1 9 1 10 1 10 1 6 1 11 5 6 1 12 1 12 1 13 2 13 1 14 2 14 1 15 3 15 1 16 3 16 1 17 4 17 1 18 4 18 1 19 5 19 1 20 5 20 1 21 6 21 1 22 6 22 1 23 9 23 1 24 10 24 1 25 10 25 1 26 11 26 1 27 11 27 1 28 11 28 1 @MOLECULE FDBF03321 33 34 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.4530 -4.7460 0.6860 C.3 1 UNK -0.0254 2 C1 2.2530 -4.8790 -0.8390 C.3 1 UNK -0.0488 3 C2 1.1510 -5.9170 -1.1310 C.3 1 UNK -0.0528 4 C3 1.5440 -7.2790 -0.5250 C.3 1 UNK -0.0530 5 C4 1.7220 -7.1400 1.0000 C.3 1 UNK -0.0528 6 C5 2.8260 -6.1080 1.3050 C.3 1 UNK -0.0488 7 N 0.6620 0.2700 0.7760 N.ar 1 UNK -0.2473 8 C6 1.7260 -0.4150 0.3090 C.ar 1 UNK 0.1433 9 C7 2.4720 0.1080 -0.7500 C.ar 1 UNK 0.0580 10 N1 2.1170 1.2880 -1.2990 N.ar 1 UNK -0.2595 11 C8 1.0500 1.9700 -0.8350 C.ar 1 UNK 0.0457 12 C9 0.3050 1.4490 0.2260 C.ar 1 UNK 0.0465 13 O 1.4350 -2.1590 1.8580 O.2 1 UNK -0.2685 14 C10 2.1060 -1.7390 0.9290 C.2 1 UNK 0.2639 15 N2 3.1680 -2.4070 0.4380 N.am 1 UNK -0.3098 16 C11 3.5310 -3.6900 1.0140 C.3 1 UNK 0.0148 17 H 1.5277 -4.4198 1.1130 H 1 UNK 0.0316 18 H1 1.9650 -3.9313 -1.2438 H 1 UNK 0.0268 19 H2 3.1692 -5.1992 -1.2895 H 1 UNK 0.0268 20 H3 1.0313 -6.0201 -2.1893 H 1 UNK 0.0265 21 H4 0.2309 -5.5882 -0.6949 H 1 UNK 0.0265 22 H5 2.4633 -7.6100 -0.9613 H 1 UNK 0.0265 23 H6 0.7719 -7.9917 -0.7271 H 1 UNK 0.0265 24 H7 1.9976 -8.0877 1.4133 H 1 UNK 0.0265 25 H8 0.8012 -6.8112 1.4346 H 1 UNK 0.0265 26 H9 2.9288 -6.0004 2.3646 H 1 UNK 0.0268 27 H10 3.7507 -6.4454 0.8855 H 1 UNK 0.0268 28 H11 3.2910 -0.4060 -1.1107 H 1 UNK 0.0853 29 H12 0.7852 2.8718 -1.2613 H 1 UNK 0.0845 30 H13 -0.5138 1.9632 0.5869 H 1 UNK 0.0845 31 H14 3.6930 -2.0291 -0.3042 H 1 UNK 0.1491 32 H15 3.6157 -3.5894 2.0759 H 1 UNK 0.0465 33 H16 4.4663 -4.0060 0.6012 H 1 UNK 0.0465 @BOND 1 10 11 ar 2 10 9 ar 3 3 2 1 4 3 4 1 5 2 1 1 6 11 12 ar 7 9 8 ar 8 4 5 1 9 12 7 ar 10 8 7 ar 11 8 14 1 12 15 14 am 13 15 16 1 14 1 16 1 15 1 6 1 16 14 13 2 17 5 6 1 18 1 17 1 19 2 18 1 20 2 19 1 21 3 20 1 22 3 21 1 23 4 22 1 24 4 23 1 25 5 24 1 26 5 25 1 27 6 26 1 28 6 27 1 29 9 28 1 30 11 29 1 31 12 30 1 32 15 31 1 33 16 32 1 34 16 33 1 @MOLECULE FDBF03322 21 21 0 0 0 SMALL GASTEIGER @ATOM 1 C 8.9270 2.6900 -0.5900 C.3 1 UNK 0.0122 2 O 11.0680 3.6780 -0.5270 O.2 1 UNK -0.2872 3 C1 9.8770 3.8170 -0.2990 C.2 1 UNK 0.2169 4 C2 9.3850 5.0830 0.2690 C.2 1 UNK 0.2797 5 O1 10.1810 5.9840 0.4830 O.2 1 UNK -0.2670 6 N 8.0690 5.1980 0.5320 N.am 1 UNK -0.3061 7 C3 8.2490 2.9180 -1.9550 C.3 1 UNK -0.0581 8 C4 7.5680 6.4390 1.0930 C.3 1 UNK 0.0236 9 C5 7.6020 6.3530 2.6300 C.3 1 UNK -0.0328 10 C6 6.2740 6.1530 1.8770 C.3 1 UNK -0.0328 11 H 9.4672 1.7666 -0.6115 H 1 UNK 0.0344 12 H1 8.1789 2.6523 0.1741 H 1 UNK 0.0344 13 H2 7.4556 4.4506 0.3462 H 1 UNK 0.1494 14 H3 8.9945 2.9562 -2.7216 H 1 UNK 0.0234 15 H4 7.7098 3.8420 -1.9355 H 1 UNK 0.0234 16 H5 7.5719 2.1141 -2.1557 H 1 UNK 0.0234 17 H6 7.8770 7.1555 0.3608 H 1 UNK 0.0498 18 H7 7.7592 7.2370 3.2120 H 1 UNK 0.0284 19 H8 8.1602 5.7839 3.3438 H 1 UNK 0.0284 20 H9 5.8250 5.1828 1.8327 H 1 UNK 0.0284 21 H10 5.3031 6.6002 1.9235 H 1 UNK 0.0284 @BOND 1 7 1 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 8 10 1 9 8 9 1 10 10 9 1 11 1 11 1 12 1 12 1 13 6 13 1 14 7 14 1 15 7 15 1 16 7 16 1 17 8 17 1 18 9 18 1 19 9 19 1 20 10 20 1 21 10 21 1 @MOLECULE FDBF03323 33 34 0 0 0 SMALL GASTEIGER @ATOM 1 O 7.9440 -1.5460 1.4950 O.2 1 UNK -0.2759 2 C 8.0770 -2.3700 0.6040 C.2 1 UNK 0.2131 3 N 8.9050 -2.1920 -0.4480 N.am 1 UNK -0.2896 4 C1 9.7180 -0.9950 -0.5570 C.3 1 UNK 0.1052 5 C2 10.4390 -1.2460 -1.9000 C.3 1 UNK -0.0096 6 C3 10.3700 -2.7730 -2.0960 C.3 1 UNK -0.0202 7 C4 11.5560 -3.3200 -1.2780 C.3 1 UNK -0.0485 8 C5 12.6070 -2.1900 -1.2330 C.3 1 UNK -0.0524 9 C6 11.9380 -0.9180 -1.7930 C.3 1 UNK -0.0478 10 C7 9.0400 -3.2190 -1.4630 C.3 1 UNK 0.0186 11 O1 7.6930 0.2400 -0.6290 O.2 1 UNK -0.2738 12 C8 8.9130 0.2770 -0.5900 C.2 1 UNK 0.2336 13 N1 9.6270 1.4180 -0.5730 N.am 1 UNK -0.3168 14 C9 7.2820 -3.6460 0.6690 C.3 1 UNK 0.0124 15 C10 8.9270 2.6900 -0.5900 C.3 1 UNK 0.0001 16 H 10.3645 -0.8483 0.2829 H 1 UNK 0.0599 17 H1 9.9962 -0.6577 -2.6763 H 1 UNK 0.0327 18 H2 10.4174 -3.1022 -3.1130 H 1 UNK 0.0319 19 H3 11.9646 -4.1878 -1.7522 H 1 UNK 0.0269 20 H4 11.2507 -3.6074 -0.2936 H 1 UNK 0.0269 21 H5 12.9228 -2.0237 -0.2243 H 1 UNK 0.0265 22 H6 13.4684 -2.4508 -1.8117 H 1 UNK 0.0265 23 H7 12.0925 -0.0928 -1.1297 H 1 UNK 0.0269 24 H8 12.3495 -0.6412 -2.7412 H 1 UNK 0.0269 25 H9 9.1093 -4.1972 -1.0350 H 1 UNK 0.0467 26 H10 8.2166 -3.3015 -2.1413 H 1 UNK 0.0467 27 H11 10.6108 1.3904 -0.5494 H 1 UNK 0.1484 28 H12 7.5133 -4.2540 -0.1806 H 1 UNK 0.0323 29 H13 6.2371 -3.4156 0.6689 H 1 UNK 0.0323 30 H14 7.5303 -4.1757 1.5649 H 1 UNK 0.0323 31 H15 7.8716 2.5160 -0.6153 H 1 UNK 0.0426 32 H16 9.2178 3.2456 -1.4570 H 1 UNK 0.0426 33 H17 9.1758 3.2458 0.2898 H 1 UNK 0.0426 @BOND 1 6 5 1 2 6 10 1 3 6 7 1 4 5 9 1 5 5 4 1 6 9 8 1 7 10 3 1 8 7 8 1 9 11 12 2 10 12 13 am 11 12 4 1 12 15 13 1 13 4 3 1 14 3 2 am 15 2 14 1 16 2 1 2 17 4 16 1 18 5 17 1 19 6 18 1 20 7 19 1 21 7 20 1 22 8 21 1 23 8 22 1 24 9 23 1 25 9 24 1 26 10 25 1 27 10 26 1 28 13 27 1 29 14 28 1 30 14 29 1 31 14 30 1 32 15 31 1 33 15 32 1 34 15 33 1 @MOLECULE FDBF03324 33 34 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 0.2031 3 N 8.9050 -2.1920 -0.4480 N.am 1 UNK -0.2919 4 C1 9.7180 -0.9950 -0.5570 C.3 1 UNK 0.1050 5 C2 10.4390 -1.2460 -1.9000 C.3 1 UNK -0.0096 6 C3 10.3700 -2.7730 -2.0960 C.3 1 UNK -0.0202 7 C4 11.5560 -3.3200 -1.2780 C.3 1 UNK -0.0485 8 C5 12.6070 -2.1900 -1.2330 C.3 1 UNK -0.0524 9 C6 11.9380 -0.9180 -1.7930 C.3 1 UNK -0.0478 10 C7 9.0400 -3.2190 -1.4630 C.3 1 UNK 0.0184 11 C8 8.9270 2.6900 -0.5900 C.3 1 UNK 0.0088 12 C9 8.2490 2.9180 -1.9550 C.3 1 UNK -0.0495 13 O1 7.6930 0.2400 -0.6290 O.2 1 UNK -0.2738 14 C10 8.9130 0.2770 -0.5900 C.2 1 UNK 0.2338 15 N1 9.6270 1.4180 -0.5730 N.am 1 UNK -0.3140 16 H 7.5308 -3.2440 0.6572 H 1 UNK 0.1253 17 H1 10.3645 -0.8483 0.2829 H 1 UNK 0.0599 18 H2 9.9962 -0.6577 -2.6763 H 1 UNK 0.0327 19 H3 10.4174 -3.1022 -3.1130 H 1 UNK 0.0319 20 H4 11.9646 -4.1878 -1.7522 H 1 UNK 0.0269 21 H5 11.2507 -3.6074 -0.2936 H 1 UNK 0.0269 22 H6 12.9228 -2.0237 -0.2243 H 1 UNK 0.0265 23 H7 13.4684 -2.4508 -1.8117 H 1 UNK 0.0265 24 H8 12.0925 -0.0928 -1.1297 H 1 UNK 0.0269 25 H9 12.3495 -0.6412 -2.7412 H 1 UNK 0.0269 26 H10 9.1093 -4.1972 -1.0350 H 1 UNK 0.0467 27 H11 8.2166 -3.3015 -2.1413 H 1 UNK 0.0467 28 H12 8.1815 2.6913 0.1775 H 1 UNK 0.0459 29 H13 9.6341 3.4751 -0.4207 H 1 UNK 0.0459 30 H14 7.5390 2.1381 -2.1353 H 1 UNK 0.0245 31 H15 8.9900 2.9112 -2.7269 H 1 UNK 0.0245 32 H16 7.7473 3.8631 -1.9506 H 1 UNK 0.0245 33 H17 10.6108 1.3904 -0.5494 H 1 UNK 0.1487 @BOND 1 6 5 1 2 6 10 1 3 6 7 1 4 12 11 1 5 5 9 1 6 5 4 1 7 9 8 1 8 10 3 1 9 7 8 1 10 13 14 2 11 11 15 1 12 14 15 am 13 14 4 1 14 4 3 1 15 3 2 am 16 2 1 2 17 2 16 1 18 4 17 1 19 5 18 1 20 6 19 1 21 7 20 1 22 7 21 1 23 8 22 1 24 8 23 1 25 9 24 1 26 9 25 1 27 10 26 1 28 10 27 1 29 11 28 1 30 11 29 1 31 12 30 1 32 12 31 1 33 12 32 1 34 15 33 1 @MOLECULE FDBF03325 36 37 0 0 0 SMALL GASTEIGER @ATOM 1 O 7.9440 -1.5460 1.4950 O.2 1 UNK -0.2759 2 C 8.0770 -2.3700 0.6040 C.2 1 UNK 0.2131 3 N 8.9050 -2.1920 -0.4480 N.am 1 UNK -0.2896 4 C1 9.7180 -0.9950 -0.5570 C.3 1 UNK 0.1052 5 C2 10.4390 -1.2460 -1.9000 C.3 1 UNK -0.0096 6 C3 10.3700 -2.7730 -2.0960 C.3 1 UNK -0.0202 7 C4 11.5560 -3.3200 -1.2780 C.3 1 UNK -0.0485 8 C5 12.6070 -2.1900 -1.2330 C.3 1 UNK -0.0524 9 C6 11.9380 -0.9180 -1.7930 C.3 1 UNK -0.0478 10 C7 9.0400 -3.2190 -1.4630 C.3 1 UNK 0.0186 11 O1 7.6930 0.2400 -0.6290 O.2 1 UNK -0.2738 12 C8 8.9130 0.2770 -0.5900 C.2 1 UNK 0.2338 13 N1 9.6270 1.4180 -0.5730 N.am 1 UNK -0.3140 14 C9 8.2490 2.9180 -1.9550 C.3 1 UNK -0.0495 15 C10 7.2820 -3.6460 0.6690 C.3 1 UNK 0.0124 16 C11 8.9270 2.6900 -0.5900 C.3 1 UNK 0.0088 17 H 10.3645 -0.8483 0.2829 H 1 UNK 0.0599 18 H1 9.9962 -0.6577 -2.6763 H 1 UNK 0.0327 19 H2 10.4174 -3.1022 -3.1130 H 1 UNK 0.0319 20 H3 11.9646 -4.1878 -1.7522 H 1 UNK 0.0269 21 H4 11.2507 -3.6074 -0.2936 H 1 UNK 0.0269 22 H5 12.9228 -2.0237 -0.2243 H 1 UNK 0.0265 23 H6 13.4684 -2.4508 -1.8117 H 1 UNK 0.0265 24 H7 12.0925 -0.0928 -1.1297 H 1 UNK 0.0269 25 H8 12.3495 -0.6412 -2.7412 H 1 UNK 0.0269 26 H9 9.1093 -4.1972 -1.0350 H 1 UNK 0.0467 27 H10 8.2166 -3.3015 -2.1413 H 1 UNK 0.0467 28 H11 10.6108 1.3904 -0.5494 H 1 UNK 0.1487 29 H12 7.7394 3.8588 -1.9474 H 1 UNK 0.0245 30 H13 7.5457 2.1330 -2.1395 H 1 UNK 0.0245 31 H14 8.9911 2.9205 -2.7258 H 1 UNK 0.0245 32 H15 7.5133 -4.2540 -0.1806 H 1 UNK 0.0323 33 H16 6.2371 -3.4156 0.6689 H 1 UNK 0.0323 34 H17 7.5303 -4.1757 1.5649 H 1 UNK 0.0323 35 H18 8.1815 2.6913 0.1775 H 1 UNK 0.0459 36 H19 9.6341 3.4751 -0.4207 H 1 UNK 0.0459 @BOND 1 6 5 1 2 6 10 1 3 6 7 1 4 14 16 1 5 5 9 1 6 5 4 1 7 9 8 1 8 10 3 1 9 7 8 1 10 11 12 2 11 12 13 am 12 12 4 1 13 16 13 1 14 4 3 1 15 3 2 am 16 2 15 1 17 2 1 2 18 4 17 1 19 5 18 1 20 6 19 1 21 7 20 1 22 7 21 1 23 8 22 1 24 8 23 1 25 9 24 1 26 9 25 1 27 10 26 1 28 10 27 1 29 13 28 1 30 14 29 1 31 14 30 1 32 14 31 1 33 15 32 1 34 15 33 1 35 15 34 1 36 16 35 1 37 16 36 1 @MOLECULE FDBF03326 32 32 0 0 0 SMALL GASTEIGER @ATOM 1 O 5.0710 -4.9500 -0.2840 O.2 1 UNK -0.2738 2 C 4.9090 -4.0620 0.5380 C.2 1 UNK 0.2334 3 N 5.9190 -3.3550 1.0790 N.am 1 UNK -0.3168 4 C1 3.5310 -3.6900 1.0140 C.3 1 UNK 0.1019 5 C2 7.2820 -3.6460 0.6690 C.3 1 UNK 0.0001 6 C3 2.4530 -4.7460 0.6860 C.3 1 UNK -0.0141 7 C4 2.2530 -4.8790 -0.8390 C.3 1 UNK -0.0481 8 C5 1.1510 -5.9170 -1.1310 C.3 1 UNK -0.0527 9 C6 1.5440 -7.2790 -0.5250 C.3 1 UNK -0.0530 10 C7 1.7220 -7.1400 1.0000 C.3 1 UNK -0.0527 11 C8 2.8260 -6.1080 1.3050 C.3 1 UNK -0.0481 12 O1 1.4350 -2.1590 1.8580 O.2 1 UNK -0.2795 13 C9 2.1060 -1.7390 0.9290 C.2 1 UNK 0.2005 14 N1 3.1680 -2.4070 0.4380 N.am 1 UNK -0.3063 15 H 5.7366 -2.6511 1.7427 H 1 UNK 0.1484 16 H1 3.5681 -3.6349 2.0819 H 1 UNK 0.0597 17 H2 7.2763 -4.4354 -0.0533 H 1 UNK 0.0426 18 H3 7.8544 -3.9467 1.5215 H 1 UNK 0.0426 19 H4 7.7191 -2.7702 0.2367 H 1 UNK 0.0426 20 H5 1.5277 -4.4198 1.1130 H 1 UNK 0.0323 21 H6 1.9650 -3.9313 -1.2438 H 1 UNK 0.0269 22 H7 3.1692 -5.1992 -1.2895 H 1 UNK 0.0269 23 H8 1.0313 -6.0201 -2.1893 H 1 UNK 0.0265 24 H9 0.2309 -5.5882 -0.6949 H 1 UNK 0.0265 25 H10 2.4633 -7.6100 -0.9613 H 1 UNK 0.0265 26 H11 0.7719 -7.9917 -0.7271 H 1 UNK 0.0265 27 H12 1.9976 -8.0877 1.4133 H 1 UNK 0.0265 28 H13 0.8012 -6.8112 1.4346 H 1 UNK 0.0265 29 H14 2.9288 -6.0004 2.3646 H 1 UNK 0.0269 30 H15 3.7507 -6.4454 0.8855 H 1 UNK 0.0269 31 H16 1.8494 -0.8352 0.5021 H 1 UNK 0.1251 32 H17 3.6930 -2.0291 -0.3042 H 1 UNK 0.1492 @BOND 1 8 7 1 2 8 9 1 3 7 6 1 4 9 10 1 5 1 2 2 6 14 13 am 7 14 4 1 8 2 4 1 9 2 3 am 10 5 3 1 11 6 4 1 12 6 11 1 13 13 12 2 14 10 11 1 15 3 15 1 16 4 16 1 17 5 17 1 18 5 18 1 19 5 19 1 20 6 20 1 21 7 21 1 22 7 22 1 23 8 23 1 24 8 24 1 25 9 25 1 26 9 26 1 27 10 27 1 28 10 28 1 29 11 29 1 30 11 30 1 31 13 31 1 32 14 32 1 @MOLECULE FDBF03327 23 24 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 0.2025 3 N 8.9050 -2.1920 -0.4480 N.am 1 UNK -0.3035 4 C1 9.7180 -0.9950 -0.5570 C.3 1 UNK 0.0176 5 C2 10.4390 -1.2460 -1.9000 C.3 1 UNK -0.0210 6 C3 10.3700 -2.7730 -2.0960 C.3 1 UNK -0.0210 7 C4 11.5560 -3.3200 -1.2780 C.3 1 UNK -0.0485 8 C5 12.6070 -2.1900 -1.2330 C.3 1 UNK -0.0524 9 C6 11.9380 -0.9180 -1.7930 C.3 1 UNK -0.0485 10 C7 9.0400 -3.2190 -1.4630 C.3 1 UNK 0.0176 11 H 7.5308 -3.2440 0.6572 H 1 UNK 0.1253 12 H1 10.4128 -0.9174 0.2530 H 1 UNK 0.0467 13 H2 9.1627 -0.0811 -0.5198 H 1 UNK 0.0467 14 H3 9.9962 -0.6577 -2.6763 H 1 UNK 0.0319 15 H4 10.4174 -3.1022 -3.1130 H 1 UNK 0.0319 16 H5 11.9646 -4.1878 -1.7522 H 1 UNK 0.0269 17 H6 11.2507 -3.6074 -0.2936 H 1 UNK 0.0269 18 H7 13.4531 -2.4530 -1.8328 H 1 UNK 0.0265 19 H8 12.9473 -2.0291 -0.2314 H 1 UNK 0.0265 20 H9 12.0925 -0.0928 -1.1297 H 1 UNK 0.0269 21 H10 12.3495 -0.6412 -2.7412 H 1 UNK 0.0269 22 H11 8.2343 -3.1938 -2.1666 H 1 UNK 0.0467 23 H12 9.0222 -4.2252 -1.0995 H 1 UNK 0.0467 @BOND 1 1 2 2 2 2 3 am 3 3 4 1 4 3 10 1 5 4 5 1 6 5 6 1 7 5 9 1 8 6 7 1 9 6 10 1 10 7 8 1 11 8 9 1 12 2 11 1 13 4 12 1 14 4 13 1 15 5 14 1 16 6 15 1 17 7 16 1 18 7 17 1 19 8 18 1 20 8 19 1 21 9 20 1 22 9 21 1 23 10 22 1 24 10 23 1 @MOLECULE FDBF03328 19 20 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 0.2536 3 N 0.5220 1.2950 -0.4270 N.am 1 UNK -0.2372 4 C1 1.4430 1.7660 -1.3390 C.2 1 UNK 0.2536 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 0.0494 7 C3 2.1750 -0.2520 -0.4940 C.ar 1 UNK 0.0494 8 C4 2.9890 -1.3500 -0.3040 C.ar 1 UNK -0.0489 9 C5 4.1750 -1.3990 -1.0420 C.ar 1 UNK -0.0610 10 C6 4.5150 -0.3650 -1.9380 C.ar 1 UNK -0.0610 11 C7 3.6750 0.7380 -2.1140 C.ar 1 UNK -0.0489 12 C8 -0.6980 1.9960 -0.0800 C.3 1 UNK 0.0115 13 H 2.7332 -2.1023 0.3544 H 1 UNK 0.0625 14 H1 4.8111 -2.2038 -0.9294 H 1 UNK 0.0618 15 H2 5.3965 -0.4234 -2.4714 H 1 UNK 0.0618 16 H3 3.9156 1.4988 -2.7685 H 1 UNK 0.0625 17 H4 -0.7554 2.9086 -0.6357 H 1 UNK 0.0434 18 H5 -0.6977 2.2155 0.9672 H 1 UNK 0.0434 19 H6 -1.5417 1.3815 -0.3153 H 1 UNK 0.0434 @BOND 1 11 10 ar 2 11 6 ar 3 5 4 2 4 10 9 ar 5 6 4 1 6 6 7 ar 7 4 3 am 8 9 8 ar 9 7 8 ar 10 7 2 1 11 3 12 1 12 3 2 am 13 2 1 2 14 8 13 1 15 9 14 1 16 10 15 1 17 11 16 1 18 12 17 1 19 12 18 1 20 12 19 1 @MOLECULE FDBF03329 22 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 0.2538 3 N 0.5220 1.2950 -0.4270 N.am 1 UNK -0.2344 4 C1 1.4430 1.7660 -1.3390 C.2 1 UNK 0.2538 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 0.0494 7 C3 2.1750 -0.2520 -0.4940 C.ar 1 UNK 0.0494 8 C4 2.9890 -1.3500 -0.3040 C.ar 1 UNK -0.0489 9 C5 4.1750 -1.3990 -1.0420 C.ar 1 UNK -0.0610 10 C6 4.5150 -0.3650 -1.9380 C.ar 1 UNK -0.0610 11 C7 3.6750 0.7380 -2.1140 C.ar 1 UNK -0.0489 12 C8 -0.6980 1.9960 -0.0800 C.3 1 UNK 0.0201 13 C9 -0.7110 2.3820 1.4000 C.3 1 UNK -0.0488 14 H 2.7332 -2.1023 0.3544 H 1 UNK 0.0625 15 H1 4.8111 -2.2038 -0.9294 H 1 UNK 0.0618 16 H2 5.3965 -0.4234 -2.4714 H 1 UNK 0.0618 17 H3 3.9156 1.4988 -2.7685 H 1 UNK 0.0625 18 H4 -1.5352 1.3613 -0.2827 H 1 UNK 0.0467 19 H5 -0.7532 2.8906 -0.6644 H 1 UNK 0.0467 20 H6 -0.6563 1.4976 1.9998 H 1 UNK 0.0245 21 H7 -1.6151 2.9089 1.6232 H 1 UNK 0.0245 22 H8 0.1293 3.0095 1.6123 H 1 UNK 0.0245 @BOND 1 11 10 ar 2 11 6 ar 3 5 4 2 4 10 9 ar 5 6 4 1 6 6 7 ar 7 4 3 am 8 9 8 ar 9 7 8 ar 10 7 2 1 11 3 12 1 12 3 2 am 13 12 13 1 14 2 1 2 15 8 14 1 16 9 15 1 17 10 16 1 18 11 17 1 19 12 18 1 20 12 19 1 21 13 20 1 22 13 21 1 23 13 22 1 @MOLECULE FDBF03330 29 31 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 0.2541 3 N 0.5220 1.2950 -0.4270 N.am 1 UNK -0.2297 4 C1 1.4430 1.7660 -1.3390 C.2 1 UNK 0.2541 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 0.0494 7 C3 2.1750 -0.2520 -0.4940 C.ar 1 UNK 0.0494 8 C4 2.9890 -1.3500 -0.3040 C.ar 1 UNK -0.0489 9 C5 4.1750 -1.3990 -1.0420 C.ar 1 UNK -0.0610 10 C6 4.5150 -0.3650 -1.9380 C.ar 1 UNK -0.0610 11 C7 3.6750 0.7380 -2.1140 C.ar 1 UNK -0.0489 12 C8 -0.6980 1.9960 -0.0800 C.3 1 UNK 0.0480 13 C9 -1.9120 1.1710 -0.4520 C.ar 1 UNK -0.0296 14 C10 -2.4950 0.3600 0.5060 C.ar 1 UNK -0.0571 15 C11 -3.6140 -0.4000 0.1630 C.ar 1 UNK -0.0615 16 C12 -4.1300 -0.3370 -1.1310 C.ar 1 UNK -0.0617 17 C13 -3.5270 0.4860 -2.0830 C.ar 1 UNK -0.0615 18 C14 -2.4090 1.2460 -1.7410 C.ar 1 UNK -0.0571 19 H 2.7332 -2.1023 0.3544 H 1 UNK 0.0625 20 H1 4.8111 -2.2038 -0.9294 H 1 UNK 0.0618 21 H2 5.3965 -0.4234 -2.4714 H 1 UNK 0.0618 22 H3 3.9156 1.4988 -2.7685 H 1 UNK 0.0625 23 H4 -0.7089 2.1821 0.9736 H 1 UNK 0.0519 24 H5 -0.7303 2.9193 -0.6197 H 1 UNK 0.0519 25 H6 -2.1073 0.3178 1.4615 H 1 UNK 0.0621 26 H7 -4.0597 -1.0088 0.8671 H 1 UNK 0.0618 27 H8 -4.9576 -0.8989 -1.3845 H 1 UNK 0.0618 28 H9 -3.9087 0.5322 -3.0407 H 1 UNK 0.0618 29 H10 -1.9582 1.8565 -2.4403 H 1 UNK 0.0621 @BOND 1 11 10 ar 2 11 6 ar 3 17 18 ar 4 17 16 ar 5 5 4 2 6 10 9 ar 7 18 13 ar 8 6 4 1 9 6 7 ar 10 4 3 am 11 16 15 ar 12 9 8 ar 13 7 8 ar 14 7 2 1 15 13 12 1 16 13 14 ar 17 3 12 1 18 3 2 am 19 2 1 2 20 15 14 ar 21 8 19 1 22 9 20 1 23 10 21 1 24 11 22 1 25 12 23 1 26 12 24 1 27 14 25 1 28 15 26 1 29 16 27 1 30 17 28 1 31 18 29 1 @MOLECULE FDBF03331 24 24 0 0 0 SMALL GASTEIGER @ATOM 1 S 0.6990 3.3480 1.8510 S.O2 1 UNK -0.0335 2 O 1.8870 2.5380 1.6460 O.2 1 UNK -0.1746 3 O1 0.5740 4.6520 1.2220 O.2 1 UNK -0.1746 4 C 0.4970 3.5740 3.6020 C.3 1 UNK 0.0545 5 C1 -0.6980 1.9960 -0.0800 C.3 1 UNK -0.0083 6 C2 -0.7110 2.3820 1.4000 C.3 1 UNK 0.0694 7 C3 -1.9120 1.1710 -0.4520 C.ar 1 UNK -0.0458 8 C4 -2.4950 0.3600 0.5060 C.ar 1 UNK -0.0585 9 C5 -3.6140 -0.4000 0.1630 C.ar 1 UNK -0.0615 10 C6 -4.1300 -0.3370 -1.1310 C.ar 1 UNK -0.0617 11 C7 -3.5270 0.4860 -2.0830 C.ar 1 UNK -0.0615 12 C8 -2.4090 1.2460 -1.7410 C.ar 1 UNK -0.0585 13 H -0.3729 4.1689 3.7868 H 1 UNK 0.0464 14 H1 1.3585 4.0687 3.9995 H 1 UNK 0.0464 15 H2 0.3838 2.6204 4.0740 H 1 UNK 0.0464 16 H3 -0.6898 2.8877 -0.6713 H 1 UNK 0.0329 17 H4 0.1760 1.4069 -0.2644 H 1 UNK 0.0329 18 H5 -0.7193 1.4887 1.9890 H 1 UNK 0.0503 19 H6 -1.5847 2.9737 1.5773 H 1 UNK 0.0503 20 H7 -2.1073 0.3178 1.4615 H 1 UNK 0.0620 21 H8 -4.0597 -1.0088 0.8671 H 1 UNK 0.0618 22 H9 -4.9576 -0.8989 -1.3845 H 1 UNK 0.0618 23 H10 -3.9087 0.5322 -3.0407 H 1 UNK 0.0618 24 H11 -1.9582 1.8565 -2.4403 H 1 UNK 0.0620 @BOND 1 11 12 ar 2 11 10 ar 3 12 7 ar 4 10 9 ar 5 7 5 1 6 7 8 ar 7 5 6 1 8 9 8 ar 9 3 1 2 10 6 1 1 11 2 1 2 12 1 4 1 13 4 13 1 14 4 14 1 15 4 15 1 16 5 16 1 17 5 17 1 18 6 18 1 19 6 19 1 20 8 20 1 21 9 21 1 22 10 22 1 23 11 23 1 24 12 24 1 @MOLECULE FDBF03332 22 22 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.3800 -2.2230 1.6730 C.3 1 UNK 0.0868 2 C1 -4.2610 -3.3860 2.0750 C.3 1 UNK -0.0307 3 O -4.1930 -1.1990 1.1020 O.3 1 UNK -0.4922 4 C2 -0.6980 1.9960 -0.0800 C.3 1 UNK -0.0396 5 C3 -1.9120 1.1710 -0.4520 C.ar 1 UNK -0.0470 6 C4 -2.4950 0.3600 0.5060 C.ar 1 UNK -0.0170 7 C5 -3.6140 -0.4000 0.1630 C.ar 1 UNK 0.1207 8 C6 -4.1300 -0.3370 -1.1310 C.ar 1 UNK -0.0199 9 C7 -3.5270 0.4860 -2.0830 C.ar 1 UNK -0.0581 10 C8 -2.4090 1.2460 -1.7410 C.ar 1 UNK -0.0586 11 H -2.8750 -1.8408 2.5355 H 1 UNK 0.0694 12 H1 -2.6550 -2.5497 0.9571 H 1 UNK 0.0694 13 H2 -4.9842 -3.0549 2.7907 H 1 UNK 0.0262 14 H3 -3.6584 -4.1571 2.5075 H 1 UNK 0.0262 15 H4 -4.7633 -3.7683 1.2110 H 1 UNK 0.0262 16 H5 -0.3764 2.5607 -0.9301 H 1 UNK 0.0278 17 H6 0.0914 1.3465 0.2361 H 1 UNK 0.0278 18 H7 -0.9511 2.6638 0.7168 H 1 UNK 0.0278 19 H8 -2.1073 0.3178 1.4615 H 1 UNK 0.0657 20 H9 -4.9576 -0.8989 -1.3845 H 1 UNK 0.0654 21 H10 -3.9087 0.5322 -3.0407 H 1 UNK 0.0619 22 H11 -1.9582 1.8565 -2.4403 H 1 UNK 0.0620 @BOND 1 9 10 ar 2 9 8 ar 3 10 5 ar 4 8 7 ar 5 5 4 1 6 5 6 ar 7 7 6 ar 8 7 3 1 9 3 1 1 10 1 2 1 11 1 11 1 12 1 12 1 13 2 13 1 14 2 14 1 15 2 15 1 16 4 16 1 17 4 17 1 18 4 18 1 19 6 19 1 20 8 20 1 21 9 21 1 22 10 22 1 @MOLECULE FDBF03333 20 20 0 0 0 SMALL GASTEIGER @ATOM 1 O -4.1930 -1.1990 1.1020 O.3 1 UNK -0.5033 2 O1 -5.2210 -1.0750 -1.4780 O.3 1 UNK -0.4915 3 C -4.9830 -2.3840 -1.9910 C.3 1 UNK 0.0790 4 C1 -0.6980 1.9960 -0.0800 C.3 1 UNK -0.0396 5 C2 -1.9120 1.1710 -0.4520 C.ar 1 UNK -0.0468 6 C3 -2.4950 0.3600 0.5060 C.ar 1 UNK -0.0136 7 C4 -3.6140 -0.4000 0.1630 C.ar 1 UNK 0.1587 8 C5 -4.1300 -0.3370 -1.1310 C.ar 1 UNK 0.1613 9 C6 -3.5270 0.4860 -2.0830 C.ar 1 UNK -0.0161 10 C7 -2.4090 1.2460 -1.7410 C.ar 1 UNK -0.0552 11 H -4.9447 -1.7129 0.8809 H 1 UNK 0.2923 12 H1 -5.9171 -2.8517 -2.2224 H 1 UNK 0.0660 13 H2 -4.4648 -2.9658 -1.2575 H 1 UNK 0.0660 14 H3 -4.3884 -2.3168 -2.8781 H 1 UNK 0.0660 15 H4 -0.3764 2.5607 -0.9301 H 1 UNK 0.0278 16 H5 0.0914 1.3465 0.2361 H 1 UNK 0.0278 17 H6 -0.9511 2.6638 0.7168 H 1 UNK 0.0278 18 H7 -2.1073 0.3178 1.4615 H 1 UNK 0.0658 19 H8 -3.9087 0.5322 -3.0407 H 1 UNK 0.0655 20 H9 -1.9582 1.8565 -2.4403 H 1 UNK 0.0621 @BOND 1 9 10 ar 2 9 8 ar 3 3 2 1 4 10 5 ar 5 2 8 1 6 8 7 ar 7 5 4 1 8 5 6 ar 9 7 6 ar 10 7 1 1 11 1 11 1 12 3 12 1 13 3 13 1 14 3 14 1 15 4 15 1 16 4 16 1 17 4 17 1 18 6 18 1 19 9 19 1 20 10 20 1 @MOLECULE FDBF03334 30 32 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 0.2541 3 N 0.5220 1.2950 -0.4270 N.am 1 UNK -0.2297 4 C1 1.4430 1.7660 -1.3390 C.2 1 UNK 0.2541 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 0.0494 7 C3 2.1750 -0.2520 -0.4940 C.ar 1 UNK 0.0494 8 C4 2.9890 -1.3500 -0.3040 C.ar 1 UNK -0.0489 9 C5 4.1750 -1.3990 -1.0420 C.ar 1 UNK -0.0610 10 C6 4.5150 -0.3650 -1.9380 C.ar 1 UNK -0.0610 11 C7 3.6750 0.7380 -2.1140 C.ar 1 UNK -0.0489 12 O2 -4.1930 -1.1990 1.1020 O.3 1 UNK -0.5068 13 C8 -0.6980 1.9960 -0.0800 C.3 1 UNK 0.0481 14 C9 -1.9120 1.1710 -0.4520 C.ar 1 UNK -0.0262 15 C10 -2.4950 0.3600 0.5060 C.ar 1 UNK -0.0155 16 C11 -3.6140 -0.4000 0.1630 C.ar 1 UNK 0.1172 17 C12 -4.1300 -0.3370 -1.1310 C.ar 1 UNK -0.0202 18 C13 -3.5270 0.4860 -2.0830 C.ar 1 UNK -0.0580 19 C14 -2.4090 1.2460 -1.7410 C.ar 1 UNK -0.0568 20 H 2.7332 -2.1023 0.3544 H 1 UNK 0.0625 21 H1 4.8111 -2.2038 -0.9294 H 1 UNK 0.0618 22 H2 5.3965 -0.4234 -2.4714 H 1 UNK 0.0618 23 H3 3.9156 1.4988 -2.7685 H 1 UNK 0.0625 24 H4 -4.9447 -1.7129 0.8809 H 1 UNK 0.2921 25 H5 -0.7089 2.1821 0.9736 H 1 UNK 0.0519 26 H6 -0.7303 2.9193 -0.6197 H 1 UNK 0.0519 27 H7 -2.1073 0.3178 1.4615 H 1 UNK 0.0657 28 H8 -4.9576 -0.8989 -1.3845 H 1 UNK 0.0654 29 H9 -3.9087 0.5322 -3.0407 H 1 UNK 0.0619 30 H10 -1.9582 1.8565 -2.4403 H 1 UNK 0.0621 @BOND 1 11 10 ar 2 11 6 ar 3 18 19 ar 4 18 17 ar 5 5 4 2 6 10 9 ar 7 19 14 ar 8 6 4 1 9 6 7 ar 10 4 3 am 11 17 16 ar 12 9 8 ar 13 7 8 ar 14 7 2 1 15 14 13 1 16 14 15 ar 17 3 13 1 18 3 2 am 19 2 1 2 20 16 15 ar 21 16 12 1 22 8 20 1 23 9 21 1 24 10 22 1 25 11 23 1 26 12 24 1 27 13 25 1 28 13 26 1 29 15 27 1 30 17 28 1 31 18 29 1 32 19 30 1 @MOLECULE FDBF03335 19 19 0 0 0 SMALL GASTEIGER @ATOM 1 O -4.1930 -1.1990 1.1020 O.3 1 UNK -0.5068 2 C -0.6980 1.9960 -0.0800 C.3 1 UNK -0.0304 3 C1 -0.7110 2.3820 1.4000 C.3 1 UNK -0.0613 4 C2 -1.9120 1.1710 -0.4520 C.ar 1 UNK -0.0442 5 C3 -2.4950 0.3600 0.5060 C.ar 1 UNK -0.0170 6 C4 -3.6140 -0.4000 0.1630 C.ar 1 UNK 0.1171 7 C5 -4.1300 -0.3370 -1.1310 C.ar 1 UNK -0.0202 8 C6 -3.5270 0.4860 -2.0830 C.ar 1 UNK -0.0581 9 C7 -2.4090 1.2460 -1.7410 C.ar 1 UNK -0.0584 10 H -4.9447 -1.7129 0.8809 H 1 UNK 0.2921 11 H1 -0.6898 2.8877 -0.6713 H 1 UNK 0.0311 12 H2 0.1760 1.4069 -0.2644 H 1 UNK 0.0311 13 H3 -1.5787 2.9729 1.6069 H 1 UNK 0.0233 14 H4 0.1683 2.9472 1.6289 H 1 UNK 0.0233 15 H5 -0.7316 1.4960 1.9995 H 1 UNK 0.0233 16 H6 -2.1073 0.3178 1.4615 H 1 UNK 0.0657 17 H7 -4.9576 -0.8989 -1.3845 H 1 UNK 0.0654 18 H8 -3.9087 0.5322 -3.0407 H 1 UNK 0.0619 19 H9 -1.9582 1.8565 -2.4403 H 1 UNK 0.0620 @BOND 1 8 9 ar 2 8 7 ar 3 9 4 ar 4 7 6 ar 5 4 2 1 6 4 5 ar 7 2 3 1 8 6 5 ar 9 6 1 1 10 1 10 1 11 2 11 1 12 2 12 1 13 3 13 1 14 3 14 1 15 3 15 1 16 5 16 1 17 7 17 1 18 8 18 1 19 9 19 1 @MOLECULE FDBF03336 33 35 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 0.2541 3 N 0.5220 1.2950 -0.4270 N.am 1 UNK -0.2297 4 C1 1.4430 1.7660 -1.3390 C.2 1 UNK 0.2541 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 0.0494 7 C3 2.1750 -0.2520 -0.4940 C.ar 1 UNK 0.0494 8 C4 2.9890 -1.3500 -0.3040 C.ar 1 UNK -0.0489 9 C5 4.1750 -1.3990 -1.0420 C.ar 1 UNK -0.0610 10 C6 4.5150 -0.3650 -1.9380 C.ar 1 UNK -0.0610 11 C7 3.6750 0.7380 -2.1140 C.ar 1 UNK -0.0489 12 O2 -5.2210 -1.0750 -1.4780 O.3 1 UNK -0.4951 13 C8 -4.9830 -2.3840 -1.9910 C.3 1 UNK 0.0788 14 C9 -0.6980 1.9960 -0.0800 C.3 1 UNK 0.0480 15 C10 -1.9120 1.1710 -0.4520 C.ar 1 UNK -0.0294 16 C11 -2.4950 0.3600 0.5060 C.ar 1 UNK -0.0536 17 C12 -3.6140 -0.4000 0.1630 C.ar 1 UNK -0.0196 18 C13 -4.1300 -0.3370 -1.1310 C.ar 1 UNK 0.1201 19 C14 -3.5270 0.4860 -2.0830 C.ar 1 UNK -0.0196 20 C15 -2.4090 1.2460 -1.7410 C.ar 1 UNK -0.0536 21 H 2.7332 -2.1023 0.3544 H 1 UNK 0.0625 22 H1 4.8111 -2.2038 -0.9294 H 1 UNK 0.0618 23 H2 5.3965 -0.4234 -2.4714 H 1 UNK 0.0618 24 H3 3.9156 1.4988 -2.7685 H 1 UNK 0.0625 25 H4 -5.9171 -2.8517 -2.2224 H 1 UNK 0.0660 26 H5 -4.4648 -2.9658 -1.2575 H 1 UNK 0.0660 27 H6 -4.3884 -2.3168 -2.8781 H 1 UNK 0.0660 28 H7 -0.7089 2.1821 0.9736 H 1 UNK 0.0519 29 H8 -0.7303 2.9193 -0.6197 H 1 UNK 0.0519 30 H9 -2.1073 0.3178 1.4615 H 1 UNK 0.0622 31 H10 -4.0597 -1.0088 0.8671 H 1 UNK 0.0654 32 H11 -3.9087 0.5322 -3.0407 H 1 UNK 0.0654 33 H12 -1.9582 1.8565 -2.4403 H 1 UNK 0.0622 @BOND 1 11 10 ar 2 11 6 ar 3 19 20 ar 4 19 18 ar 5 5 4 2 6 13 12 1 7 10 9 ar 8 20 15 ar 9 12 18 1 10 6 4 1 11 6 7 ar 12 4 3 am 13 18 17 ar 14 9 8 ar 15 7 8 ar 16 7 2 1 17 15 14 1 18 15 16 ar 19 3 14 1 20 3 2 am 21 2 1 2 22 17 16 ar 23 8 21 1 24 9 22 1 25 10 23 1 26 11 24 1 27 13 25 1 28 13 26 1 29 13 27 1 30 14 28 1 31 14 29 1 32 16 30 1 33 17 31 1 34 19 32 1 35 20 33 1 @MOLECULE FDBF03337 25 25 0 0 0 SMALL GASTEIGER @ATOM 1 S 0.6990 3.3480 1.8510 S.O2 1 UNK -0.0335 2 O 1.8870 2.5380 1.6460 O.2 1 UNK -0.1746 3 O1 0.5740 4.6520 1.2220 O.2 1 UNK -0.1746 4 C 0.4970 3.5740 3.6020 C.3 1 UNK 0.0545 5 O2 -4.1930 -1.1990 1.1020 O.3 1 UNK -0.5068 6 C1 -0.6980 1.9960 -0.0800 C.3 1 UNK -0.0082 7 C2 -0.7110 2.3820 1.4000 C.3 1 UNK 0.0694 8 C3 -1.9120 1.1710 -0.4520 C.ar 1 UNK -0.0424 9 C4 -2.4950 0.3600 0.5060 C.ar 1 UNK -0.0170 10 C5 -3.6140 -0.4000 0.1630 C.ar 1 UNK 0.1171 11 C6 -4.1300 -0.3370 -1.1310 C.ar 1 UNK -0.0202 12 C7 -3.5270 0.4860 -2.0830 C.ar 1 UNK -0.0581 13 C8 -2.4090 1.2460 -1.7410 C.ar 1 UNK -0.0583 14 H -0.3729 4.1689 3.7868 H 1 UNK 0.0464 15 H1 1.3585 4.0687 3.9995 H 1 UNK 0.0464 16 H2 0.3838 2.6204 4.0740 H 1 UNK 0.0464 17 H3 -4.9447 -1.7129 0.8809 H 1 UNK 0.2921 18 H4 -0.6898 2.8877 -0.6713 H 1 UNK 0.0329 19 H5 0.1760 1.4069 -0.2644 H 1 UNK 0.0329 20 H6 -0.7193 1.4887 1.9890 H 1 UNK 0.0503 21 H7 -1.5847 2.9737 1.5773 H 1 UNK 0.0503 22 H8 -2.1073 0.3178 1.4615 H 1 UNK 0.0657 23 H9 -4.9576 -0.8989 -1.3845 H 1 UNK 0.0654 24 H10 -3.9087 0.5322 -3.0407 H 1 UNK 0.0619 25 H11 -1.9582 1.8565 -2.4403 H 1 UNK 0.0620 @BOND 1 12 13 ar 2 12 11 ar 3 13 8 ar 4 11 10 ar 5 8 6 1 6 8 9 ar 7 6 7 1 8 10 9 ar 9 10 5 1 10 3 1 2 11 7 1 1 12 2 1 2 13 1 4 1 14 4 14 1 15 4 15 1 16 4 16 1 17 5 17 1 18 6 18 1 19 6 19 1 20 7 20 1 21 7 21 1 22 9 22 1 23 11 23 1 24 12 24 1 25 13 25 1 @MOLECULE FDBF03338 26 26 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.3800 -2.2230 1.6730 C.3 1 UNK 0.0870 2 C1 -4.2610 -3.3860 2.0750 C.3 1 UNK -0.0307 3 O -4.1930 -1.1990 1.1020 O.3 1 UNK -0.4886 4 O1 -5.2210 -1.0750 -1.4780 O.3 1 UNK -0.4915 5 C2 -4.9830 -2.3840 -1.9910 C.3 1 UNK 0.0790 6 C3 -0.6980 1.9960 -0.0800 C.3 1 UNK -0.0396 7 C4 -1.9120 1.1710 -0.4520 C.ar 1 UNK -0.0468 8 C5 -2.4950 0.3600 0.5060 C.ar 1 UNK -0.0134 9 C6 -3.6140 -0.4000 0.1630 C.ar 1 UNK 0.1621 10 C7 -4.1300 -0.3370 -1.1310 C.ar 1 UNK 0.1615 11 C8 -3.5270 0.4860 -2.0830 C.ar 1 UNK -0.0161 12 C9 -2.4090 1.2460 -1.7410 C.ar 1 UNK -0.0552 13 H -2.8750 -1.8408 2.5355 H 1 UNK 0.0694 14 H1 -2.6550 -2.5497 0.9571 H 1 UNK 0.0694 15 H2 -4.9842 -3.0549 2.7907 H 1 UNK 0.0262 16 H3 -3.6584 -4.1571 2.5075 H 1 UNK 0.0262 17 H4 -4.7633 -3.7683 1.2110 H 1 UNK 0.0262 18 H5 -5.9171 -2.8517 -2.2224 H 1 UNK 0.0660 19 H6 -4.4648 -2.9658 -1.2575 H 1 UNK 0.0660 20 H7 -4.3884 -2.3168 -2.8781 H 1 UNK 0.0660 21 H8 -0.3764 2.5607 -0.9301 H 1 UNK 0.0278 22 H9 0.0914 1.3465 0.2361 H 1 UNK 0.0278 23 H10 -0.9511 2.6638 0.7168 H 1 UNK 0.0278 24 H11 -2.1073 0.3178 1.4615 H 1 UNK 0.0658 25 H12 -3.9087 0.5322 -3.0407 H 1 UNK 0.0655 26 H13 -1.9582 1.8565 -2.4403 H 1 UNK 0.0621 @BOND 1 11 12 ar 2 11 10 ar 3 5 4 1 4 12 7 ar 5 4 10 1 6 10 9 ar 7 7 6 1 8 7 8 ar 9 9 8 ar 10 9 3 1 11 3 1 1 12 1 2 1 13 1 13 1 14 1 14 1 15 2 15 1 16 2 16 1 17 2 17 1 18 5 18 1 19 5 19 1 20 5 20 1 21 6 21 1 22 6 22 1 23 6 23 1 24 8 24 1 25 11 25 1 26 12 26 1 @MOLECULE FDBF03339 25 25 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.3800 -2.2230 1.6730 C.3 1 UNK 0.0868 2 C1 -4.2610 -3.3860 2.0750 C.3 1 UNK -0.0307 3 O -4.1930 -1.1990 1.1020 O.3 1 UNK -0.4922 4 C2 -0.6980 1.9960 -0.0800 C.3 1 UNK -0.0304 5 C3 -0.7110 2.3820 1.4000 C.3 1 UNK -0.0613 6 C4 -1.9120 1.1710 -0.4520 C.ar 1 UNK -0.0442 7 C5 -2.4950 0.3600 0.5060 C.ar 1 UNK -0.0168 8 C6 -3.6140 -0.4000 0.1630 C.ar 1 UNK 0.1207 9 C7 -4.1300 -0.3370 -1.1310 C.ar 1 UNK -0.0199 10 C8 -3.5270 0.4860 -2.0830 C.ar 1 UNK -0.0580 11 C9 -2.4090 1.2460 -1.7410 C.ar 1 UNK -0.0584 12 H -2.8750 -1.8408 2.5355 H 1 UNK 0.0694 13 H1 -2.6550 -2.5497 0.9571 H 1 UNK 0.0694 14 H2 -4.9842 -3.0549 2.7907 H 1 UNK 0.0262 15 H3 -3.6584 -4.1571 2.5075 H 1 UNK 0.0262 16 H4 -4.7633 -3.7683 1.2110 H 1 UNK 0.0262 17 H5 -0.6898 2.8877 -0.6713 H 1 UNK 0.0311 18 H6 0.1760 1.4069 -0.2644 H 1 UNK 0.0311 19 H7 -1.5787 2.9729 1.6069 H 1 UNK 0.0233 20 H8 0.1683 2.9472 1.6289 H 1 UNK 0.0233 21 H9 -0.7316 1.4960 1.9995 H 1 UNK 0.0233 22 H10 -2.1073 0.3178 1.4615 H 1 UNK 0.0657 23 H11 -4.9576 -0.8989 -1.3845 H 1 UNK 0.0654 24 H12 -3.9087 0.5322 -3.0407 H 1 UNK 0.0619 25 H13 -1.9582 1.8565 -2.4403 H 1 UNK 0.0620 @BOND 1 10 11 ar 2 10 9 ar 3 11 6 ar 4 9 8 ar 5 6 4 1 6 6 7 ar 7 4 5 1 8 8 7 ar 9 8 3 1 10 3 1 1 11 1 2 1 12 1 12 1 13 1 13 1 14 2 14 1 15 2 15 1 16 2 16 1 17 4 17 1 18 4 18 1 19 5 19 1 20 5 20 1 21 5 21 1 22 7 22 1 23 9 23 1 24 10 24 1 25 11 25 1 @MOLECULE FDBF03340 23 23 0 0 0 SMALL GASTEIGER @ATOM 1 O -4.1930 -1.1990 1.1020 O.3 1 UNK -0.5033 2 O1 -5.2210 -1.0750 -1.4780 O.3 1 UNK -0.4915 3 C -4.9830 -2.3840 -1.9910 C.3 1 UNK 0.0790 4 C1 -0.6980 1.9960 -0.0800 C.3 1 UNK -0.0304 5 C2 -0.7110 2.3820 1.4000 C.3 1 UNK -0.0613 6 C3 -1.9120 1.1710 -0.4520 C.ar 1 UNK -0.0439 7 C4 -2.4950 0.3600 0.5060 C.ar 1 UNK -0.0134 8 C5 -3.6140 -0.4000 0.1630 C.ar 1 UNK 0.1587 9 C6 -4.1300 -0.3370 -1.1310 C.ar 1 UNK 0.1613 10 C7 -3.5270 0.4860 -2.0830 C.ar 1 UNK -0.0161 11 C8 -2.4090 1.2460 -1.7410 C.ar 1 UNK -0.0549 12 H -4.9447 -1.7129 0.8809 H 1 UNK 0.2923 13 H1 -5.9171 -2.8517 -2.2224 H 1 UNK 0.0660 14 H2 -4.4648 -2.9658 -1.2575 H 1 UNK 0.0660 15 H3 -4.3884 -2.3168 -2.8781 H 1 UNK 0.0660 16 H4 -0.6898 2.8877 -0.6713 H 1 UNK 0.0311 17 H5 0.1760 1.4069 -0.2644 H 1 UNK 0.0311 18 H6 -1.5787 2.9729 1.6069 H 1 UNK 0.0233 19 H7 0.1683 2.9472 1.6289 H 1 UNK 0.0233 20 H8 -0.7316 1.4960 1.9995 H 1 UNK 0.0233 21 H9 -2.1073 0.3178 1.4615 H 1 UNK 0.0658 22 H10 -3.9087 0.5322 -3.0407 H 1 UNK 0.0655 23 H11 -1.9582 1.8565 -2.4403 H 1 UNK 0.0621 @BOND 1 10 11 ar 2 10 9 ar 3 3 2 1 4 11 6 ar 5 2 9 1 6 9 8 ar 7 6 4 1 8 6 7 ar 9 4 5 1 10 8 7 ar 11 8 1 1 12 1 12 1 13 3 13 1 14 3 14 1 15 3 15 1 16 4 16 1 17 4 17 1 18 5 18 1 19 5 19 1 20 5 20 1 21 7 21 1 22 10 22 1 23 11 23 1 @MOLECULE FDBF03341 33 35 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 0.2544 3 N 0.5220 1.2950 -0.4270 N.am 1 UNK -0.2269 4 C1 1.4430 1.7660 -1.3390 C.2 1 UNK 0.2544 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 0.0494 7 C3 2.1750 -0.2520 -0.4940 C.ar 1 UNK 0.0494 8 C4 2.9890 -1.3500 -0.3040 C.ar 1 UNK -0.0489 9 C5 4.1750 -1.3990 -1.0420 C.ar 1 UNK -0.0610 10 C6 4.5150 -0.3650 -1.9380 C.ar 1 UNK -0.0610 11 C7 3.6750 0.7380 -2.1140 C.ar 1 UNK -0.0489 12 O2 -4.1930 -1.1990 1.1020 O.3 1 UNK -0.5068 13 C8 -0.6980 1.9960 -0.0800 C.3 1 UNK 0.0565 14 C9 -0.7110 2.3820 1.4000 C.3 1 UNK -0.0418 15 C10 -1.9120 1.1710 -0.4520 C.ar 1 UNK -0.0234 16 C11 -2.4950 0.3600 0.5060 C.ar 1 UNK -0.0152 17 C12 -3.6140 -0.4000 0.1630 C.ar 1 UNK 0.1172 18 C13 -4.1300 -0.3370 -1.1310 C.ar 1 UNK -0.0202 19 C14 -3.5270 0.4860 -2.0830 C.ar 1 UNK -0.0580 20 C15 -2.4090 1.2460 -1.7410 C.ar 1 UNK -0.0566 21 H 2.7332 -2.1023 0.3544 H 1 UNK 0.0625 22 H1 4.8111 -2.2038 -0.9294 H 1 UNK 0.0618 23 H2 5.3965 -0.4234 -2.4714 H 1 UNK 0.0618 24 H3 3.9156 1.4988 -2.7685 H 1 UNK 0.0625 25 H4 -4.9447 -1.7129 0.8809 H 1 UNK 0.2921 26 H5 -0.7350 2.9042 -0.6445 H 1 UNK 0.0552 27 H6 -0.6749 1.4967 1.9998 H 1 UNK 0.0251 28 H7 -1.6066 2.9250 1.6191 H 1 UNK 0.0251 29 H8 0.1394 2.9944 1.6164 H 1 UNK 0.0251 30 H9 -2.1073 0.3178 1.4615 H 1 UNK 0.0657 31 H10 -4.9576 -0.8989 -1.3845 H 1 UNK 0.0654 32 H11 -3.9087 0.5322 -3.0407 H 1 UNK 0.0619 33 H12 -1.9582 1.8565 -2.4403 H 1 UNK 0.0621 @BOND 1 11 10 ar 2 11 6 ar 3 19 20 ar 4 19 18 ar 5 5 4 2 6 10 9 ar 7 20 15 ar 8 6 4 1 9 6 7 ar 10 4 3 am 11 18 17 ar 12 9 8 ar 13 7 8 ar 14 7 2 1 15 15 13 1 16 15 16 ar 17 3 13 1 18 3 2 am 19 13 14 1 20 2 1 2 21 17 16 ar 22 17 12 1 23 8 21 1 24 9 22 1 25 10 23 1 26 11 24 1 27 12 25 1 28 13 26 1 29 14 27 1 30 14 28 1 31 14 29 1 32 16 30 1 33 18 31 1 34 19 32 1 35 20 33 1 @MOLECULE FDBF03342 30 30 0 0 0 SMALL GASTEIGER @ATOM 1 N -5.1050 2.3880 -0.1750 N.am 1 UNK -0.2964 2 C -6.3320 2.2120 0.3560 C.2 1 UNK 0.3019 3 N1 -6.5360 2.6120 1.6300 N.am 1 UNK -0.2917 4 C1 -7.8480 2.4340 2.2250 C.3 1 UNK 0.0043 5 C2 -5.4370 3.2090 2.3680 C.3 1 UNK 0.0043 6 O -7.2330 1.7040 -0.2950 O.2 1 UNK -0.2527 7 C3 -4.8190 0.4170 -1.6220 C.3 1 UNK -0.0345 8 C4 -4.8460 1.9580 -1.5390 C.3 1 UNK 0.0246 9 C5 -3.4940 2.5280 -2.0130 C.3 1 UNK -0.0345 10 C6 -2.3510 1.9700 -1.1410 C.3 1 UNK -0.0514 11 C7 -2.3290 0.4300 -1.2300 C.3 1 UNK -0.0529 12 C8 -3.6780 -0.1390 -0.7480 C.3 1 UNK -0.0514 13 H -4.3896 2.8049 0.3576 H 1 UNK 0.1505 14 H1 -8.5040 1.9791 1.5125 H 1 UNK 0.0429 15 H2 -8.2407 3.3864 2.5141 H 1 UNK 0.0429 16 H3 -7.7664 1.8053 3.0869 H 1 UNK 0.0429 17 H4 -4.5672 3.2445 1.7458 H 1 UNK 0.0429 18 H5 -5.2299 2.6206 3.2374 H 1 UNK 0.0429 19 H6 -5.7042 4.2018 2.6646 H 1 UNK 0.0429 20 H7 -4.6639 0.1197 -2.6381 H 1 UNK 0.0283 21 H8 -5.7520 0.0302 -1.2686 H 1 UNK 0.0283 22 H9 -5.6293 2.3221 -2.1704 H 1 UNK 0.0499 23 H10 -3.5119 3.5949 -1.9334 H 1 UNK 0.0283 24 H11 -3.3302 2.2425 -3.0311 H 1 UNK 0.0283 25 H12 -2.5040 2.2648 -0.1238 H 1 UNK 0.0266 26 H13 -1.4175 2.3573 -1.4924 H 1 UNK 0.0266 27 H14 -1.5420 0.0495 -0.6130 H 1 UNK 0.0265 28 H15 -2.1640 0.1367 -2.2457 H 1 UNK 0.0265 29 H16 -3.6607 -1.2063 -0.8225 H 1 UNK 0.0266 30 H17 -3.8398 0.1478 0.2701 H 1 UNK 0.0266 @BOND 1 9 8 1 2 9 10 1 3 7 8 1 4 7 12 1 5 8 1 1 6 11 10 1 7 11 12 1 8 6 2 2 9 1 2 am 10 2 3 am 11 3 4 1 12 3 5 1 13 1 13 1 14 4 14 1 15 4 15 1 16 4 16 1 17 5 17 1 18 5 18 1 19 5 19 1 20 7 20 1 21 7 21 1 22 8 22 1 23 9 23 1 24 9 24 1 25 10 25 1 26 10 26 1 27 11 27 1 28 11 28 1 29 12 29 1 30 12 30 1 @MOLECULE FDBF03343 33 33 0 0 0 SMALL GASTEIGER @ATOM 1 N -5.1050 2.3880 -0.1750 N.am 1 UNK -0.2964 2 C -6.3320 2.2120 0.3560 C.2 1 UNK 0.3019 3 N1 -6.5360 2.6120 1.6300 N.am 1 UNK -0.2917 4 C1 -7.8480 2.4340 2.2250 C.3 1 UNK 0.0043 5 C2 -5.4370 3.2090 2.3680 C.3 1 UNK 0.0043 6 O -7.2330 1.7040 -0.2950 O.2 1 UNK -0.2527 7 C3 -1.1980 -0.1280 -0.3460 C.3 1 UNK -0.0624 8 C4 -4.8190 0.4170 -1.6220 C.3 1 UNK -0.0342 9 C5 -4.8460 1.9580 -1.5390 C.3 1 UNK 0.0246 10 C6 -3.4940 2.5280 -2.0130 C.3 1 UNK -0.0342 11 C7 -2.3510 1.9700 -1.1410 C.3 1 UNK -0.0488 12 C8 -2.3290 0.4300 -1.2300 C.3 1 UNK -0.0438 13 C9 -3.6780 -0.1390 -0.7480 C.3 1 UNK -0.0488 14 H -4.3896 2.8049 0.3576 H 1 UNK 0.1505 15 H1 -8.5040 1.9791 1.5125 H 1 UNK 0.0429 16 H2 -8.2407 3.3864 2.5141 H 1 UNK 0.0429 17 H3 -7.7664 1.8053 3.0869 H 1 UNK 0.0429 18 H4 -4.5672 3.2445 1.7458 H 1 UNK 0.0429 19 H5 -5.2299 2.6206 3.2374 H 1 UNK 0.0429 20 H6 -5.7042 4.2018 2.6646 H 1 UNK 0.0429 21 H7 -0.2595 0.2647 -0.6774 H 1 UNK 0.0232 22 H8 -1.1831 -1.1955 -0.4174 H 1 UNK 0.0232 23 H9 -1.3656 0.1591 0.6710 H 1 UNK 0.0232 24 H10 -4.6639 0.1197 -2.6381 H 1 UNK 0.0283 25 H11 -5.7520 0.0302 -1.2686 H 1 UNK 0.0283 26 H12 -5.6293 2.3221 -2.1704 H 1 UNK 0.0499 27 H13 -3.5119 3.5949 -1.9334 H 1 UNK 0.0283 28 H14 -3.3302 2.2425 -3.0311 H 1 UNK 0.0283 29 H15 -2.5040 2.2648 -0.1238 H 1 UNK 0.0268 30 H16 -1.4175 2.3573 -1.4924 H 1 UNK 0.0268 31 H17 -2.1620 0.1427 -2.2471 H 1 UNK 0.0298 32 H18 -3.6607 -1.2063 -0.8225 H 1 UNK 0.0268 33 H19 -3.8398 0.1478 0.2701 H 1 UNK 0.0268 @BOND 1 10 9 1 2 10 11 1 3 8 9 1 4 8 13 1 5 9 1 1 6 12 11 1 7 12 13 1 8 12 7 1 9 6 2 2 10 1 2 am 11 2 3 am 12 3 4 1 13 3 5 1 14 1 14 1 15 4 15 1 16 4 16 1 17 4 17 1 18 5 18 1 19 5 19 1 20 5 20 1 21 7 21 1 22 7 22 1 23 7 23 1 24 8 24 1 25 8 25 1 26 9 26 1 27 10 27 1 28 10 28 1 29 11 29 1 30 11 30 1 31 12 31 1 32 13 32 1 33 13 33 1 @MOLECULE FDBF03344 36 36 0 0 0 SMALL GASTEIGER @ATOM 1 N -5.1050 2.3880 -0.1750 N.am 1 UNK -0.2964 2 C -6.3320 2.2120 0.3560 C.2 1 UNK 0.3019 3 N1 -6.5360 2.6120 1.6300 N.am 1 UNK -0.2917 4 C1 -7.8480 2.4340 2.2250 C.3 1 UNK 0.0043 5 C2 -5.4370 3.2090 2.3680 C.3 1 UNK 0.0043 6 O -7.2330 1.7040 -0.2950 O.2 1 UNK -0.2527 7 C3 0.1700 0.3100 -0.9060 C.3 1 UNK -0.0650 8 C4 -1.1980 -0.1280 -0.3460 C.3 1 UNK -0.0531 9 C5 -4.8190 0.4170 -1.6220 C.3 1 UNK -0.0342 10 C6 -4.8460 1.9580 -1.5390 C.3 1 UNK 0.0246 11 C7 -3.4940 2.5280 -2.0130 C.3 1 UNK -0.0342 12 C8 -2.3510 1.9700 -1.1410 C.3 1 UNK -0.0485 13 C9 -2.3290 0.4300 -1.2300 C.3 1 UNK -0.0412 14 C10 -3.6780 -0.1390 -0.7480 C.3 1 UNK -0.0485 15 H -4.3896 2.8049 0.3576 H 1 UNK 0.1505 16 H1 -8.5040 1.9791 1.5125 H 1 UNK 0.0429 17 H2 -8.2407 3.3864 2.5141 H 1 UNK 0.0429 18 H3 -7.7664 1.8053 3.0869 H 1 UNK 0.0429 19 H4 -4.5672 3.2445 1.7458 H 1 UNK 0.0429 20 H5 -5.2299 2.6206 3.2374 H 1 UNK 0.0429 21 H6 -5.7042 4.2018 2.6646 H 1 UNK 0.0429 22 H7 0.9505 -0.0810 -0.2872 H 1 UNK 0.0230 23 H8 0.2253 1.3785 -0.9172 H 1 UNK 0.0230 24 H9 0.2837 -0.0635 -1.9022 H 1 UNK 0.0230 25 H10 -1.2510 -1.1966 -0.3345 H 1 UNK 0.0265 26 H11 -1.3090 0.2503 0.6487 H 1 UNK 0.0265 27 H12 -4.6639 0.1197 -2.6381 H 1 UNK 0.0283 28 H13 -5.7520 0.0302 -1.2686 H 1 UNK 0.0283 29 H14 -5.6293 2.3221 -2.1704 H 1 UNK 0.0499 30 H15 -3.5119 3.5949 -1.9334 H 1 UNK 0.0283 31 H16 -3.3302 2.2425 -3.0311 H 1 UNK 0.0283 32 H17 -2.5040 2.2648 -0.1238 H 1 UNK 0.0269 33 H18 -1.4175 2.3573 -1.4924 H 1 UNK 0.0269 34 H19 -2.1620 0.1427 -2.2471 H 1 UNK 0.0301 35 H20 -3.6607 -1.2063 -0.8225 H 1 UNK 0.0269 36 H21 -3.8398 0.1478 0.2701 H 1 UNK 0.0269 @BOND 1 11 10 1 2 11 12 1 3 9 10 1 4 9 14 1 5 10 1 1 6 13 12 1 7 13 14 1 8 13 8 1 9 7 8 1 10 6 2 2 11 1 2 am 12 2 3 am 13 3 4 1 14 3 5 1 15 1 15 1 16 4 16 1 17 4 17 1 18 4 18 1 19 5 19 1 20 5 20 1 21 5 21 1 22 7 22 1 23 7 23 1 24 7 24 1 25 8 25 1 26 8 26 1 27 9 27 1 28 9 28 1 29 10 29 1 30 11 30 1 31 11 31 1 32 12 32 1 33 12 33 1 34 13 34 1 35 14 35 1 36 14 36 1 @MOLECULE FDBF03347 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 O -7.2210 2.5000 -0.7070 O.2 1 UNK -0.2505 2 C -7.5310 1.4440 -0.1700 C.2 1 UNK 0.3255 3 N -6.6690 0.5200 0.4520 N.am 1 UNK -0.2821 4 C1 -7.3980 -0.6460 0.9200 C.3 1 UNK 0.0491 5 C2 -8.8600 -0.3090 0.6730 C.2 1 UNK 0.0167 6 N1 -8.8320 0.9280 -0.0650 N.am 1 UNK -0.1740 7 C3 -5.2390 0.6270 0.5570 C.3 1 UNK 0.0051 8 H -7.2191 -0.8102 1.9621 H 1 UNK 0.0521 9 H1 -7.0974 -1.5413 0.4170 H 1 UNK 0.0521 10 H2 -9.6892 -0.8475 0.9687 H 1 UNK 0.0772 11 H3 -4.9208 1.5647 0.1516 H 1 UNK 0.0429 12 H4 -4.7806 -0.1714 0.0117 H 1 UNK 0.0429 13 H5 -4.9515 0.5673 1.5859 H 1 UNK 0.0429 @BOND 1 1 2 2 2 2 6 1 3 2 3 am 4 6 5 2 5 3 7 1 6 3 4 1 7 5 4 1 8 4 8 1 9 4 9 1 10 5 10 1 11 7 11 1 12 7 12 1 13 7 13 1 @MOLECULE FDBF03348 16 16 0 0 0 SMALL GASTEIGER @ATOM 1 O -7.2210 2.5000 -0.7070 O.2 1 UNK -0.2505 2 C -7.5310 1.4440 -0.1700 C.2 1 UNK 0.3258 3 N -6.6690 0.5200 0.4520 N.am 1 UNK -0.2793 4 C1 -7.3980 -0.6460 0.9200 C.3 1 UNK 0.0494 5 C2 -8.8600 -0.3090 0.6730 C.2 1 UNK 0.0167 6 N1 -8.8320 0.9280 -0.0650 N.am 1 UNK -0.1740 7 C3 -5.2390 0.6270 0.5570 C.3 1 UNK 0.0137 8 C4 -4.5480 -0.0660 -0.6080 C.3 1 UNK -0.0492 9 H -7.2191 -0.8102 1.9621 H 1 UNK 0.0521 10 H1 -7.0974 -1.5413 0.4170 H 1 UNK 0.0521 11 H2 -9.6892 -0.8475 0.9687 H 1 UNK 0.0772 12 H3 -4.9657 1.6615 0.5594 H 1 UNK 0.0462 13 H4 -4.9297 0.1527 1.4649 H 1 UNK 0.0462 14 H5 -4.8463 0.3962 -1.5257 H 1 UNK 0.0245 15 H6 -4.8244 -1.0996 -0.6229 H 1 UNK 0.0245 16 H7 -3.4873 0.0180 -0.4947 H 1 UNK 0.0245 @BOND 1 1 2 2 2 8 7 1 3 2 6 1 4 2 3 am 5 6 5 2 6 3 7 1 7 3 4 1 8 5 4 1 9 4 9 1 10 4 10 1 11 5 11 1 12 7 12 1 13 7 13 1 14 8 14 1 15 8 15 1 16 8 16 1 @MOLECULE FDBF03349 32 33 0 0 0 SMALL GASTEIGER @ATOM 1 N -3.0960 0.0800 -0.4970 N.4 1 UNK 0.2363 2 C -2.6200 -0.4810 0.7750 C.3 1 UNK -0.0318 3 C1 -1.1110 -0.2830 0.9350 C.3 1 UNK -0.0123 4 C2 -0.3400 -0.8930 -0.2470 C.3 1 UNK -0.0434 5 C3 -0.9110 -0.3610 -1.5710 C.3 1 UNK -0.0123 6 C4 -2.4280 -0.5550 -1.6400 C.3 1 UNK -0.0318 7 O -7.2210 2.5000 -0.7070 O.2 1 UNK -0.2505 8 C5 -7.5310 1.4440 -0.1700 C.2 1 UNK 0.3259 9 N1 -6.6690 0.5200 0.4520 N.am 1 UNK -0.2739 10 C6 -7.3980 -0.6460 0.9200 C.3 1 UNK 0.0496 11 C7 -8.8600 -0.3090 0.6730 C.2 1 UNK 0.0167 12 N2 -8.8320 0.9280 -0.0650 N.am 1 UNK -0.1740 13 C8 -5.2390 0.6270 0.5570 C.3 1 UNK 0.0566 14 C9 -4.5480 -0.0660 -0.6080 C.3 1 UNK -0.0157 15 H -2.8643 1.0733 -0.5093 H 1 UNK 0.2034 16 H1 -2.8394 -1.5280 0.7989 H 1 UNK 0.0814 17 H2 -3.1158 0.0259 1.5763 H 1 UNK 0.0814 18 H3 -0.9002 0.7648 0.9853 H 1 UNK 0.0317 19 H4 -0.7987 -0.7751 1.8324 H 1 UNK 0.0317 20 H5 0.6934 -0.6257 -0.1729 H 1 UNK 0.0269 21 H6 -0.4396 -1.9581 -0.2219 H 1 UNK 0.0269 22 H7 -0.6890 0.6826 -1.6521 H 1 UNK 0.0317 23 H8 -0.4637 -0.9067 -2.3754 H 1 UNK 0.0317 24 H9 -2.6467 -1.6024 -1.6345 H 1 UNK 0.0814 25 H10 -2.7877 -0.0997 -2.5390 H 1 UNK 0.0814 26 H11 -7.2191 -0.8102 1.9621 H 1 UNK 0.0521 27 H12 -7.0974 -1.5413 0.4170 H 1 UNK 0.0521 28 H13 -9.6892 -0.8475 0.9687 H 1 UNK 0.0772 29 H14 -4.9657 1.6615 0.5594 H 1 UNK 0.0518 30 H15 -4.9297 0.1527 1.4649 H 1 UNK 0.0518 31 H16 -4.7998 -1.1059 -0.5998 H 1 UNK 0.0830 32 H17 -4.8740 0.3829 -1.5229 H 1 UNK 0.0830 @BOND 1 6 5 1 2 6 1 1 3 5 4 1 4 7 8 2 5 14 1 1 6 14 13 1 7 1 2 1 8 4 3 1 9 8 12 1 10 8 9 am 11 12 11 2 12 9 13 1 13 9 10 1 14 11 10 1 15 2 3 1 16 1 15 1 17 2 16 1 18 2 17 1 19 3 18 1 20 3 19 1 21 4 20 1 22 4 21 1 23 5 22 1 24 5 23 1 25 6 24 1 26 6 25 1 27 10 26 1 28 10 27 1 29 11 28 1 30 13 29 1 31 13 30 1 32 14 31 1 33 14 32 1 @MOLECULE FDBF03350 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 O -7.2210 2.5000 -0.7070 O.2 1 UNK -0.2485 2 C -7.5310 1.4440 -0.1700 C.2 1 UNK 0.3467 3 N -6.6690 0.5200 0.4520 N.am 1 UNK -0.1685 4 C1 -7.3980 -0.6460 0.9200 C.2 1 UNK 0.0377 5 C2 -8.8600 -0.3090 0.6730 C.2 1 UNK 0.0377 6 N1 -8.8320 0.9280 -0.0650 N.am 1 UNK -0.1685 7 H -7.0101 -1.5105 1.3290 H 1 UNK 0.0816 8 H1 -9.6892 -0.8475 0.9687 H 1 UNK 0.0816 @BOND 1 1 2 2 2 2 3 1 3 2 6 1 4 3 4 2 5 4 5 1 6 5 6 2 7 4 7 1 8 5 8 1 @MOLECULE FDBF03351 41 44 0 0 0 SMALL GASTEIGER @ATOM 1 N 0.4560 1.2070 -0.1190 N.pl3 1 UNK -0.3126 2 C 1.1410 -0.0410 -0.5300 C.3 1 UNK 0.0891 3 C1 2.5110 -0.1080 0.1880 C.3 1 UNK -0.0089 4 N1 3.3080 1.1030 -0.0580 N.4 1 UNK 0.2357 5 C2 2.5920 2.2880 0.4240 C.3 1 UNK -0.0160 6 C3 1.2450 2.4340 -0.2840 C.3 1 UNK 0.0531 7 C4 0.4320 -1.3820 -0.3340 C.ar 1 UNK -0.0186 8 C5 -0.5270 -1.6450 0.6620 C.ar 1 UNK -0.0379 9 C6 -1.0540 -0.5470 1.5450 C.3 1 UNK -0.0003 10 C7 -1.7230 0.5080 0.6990 C.ar 1 UNK -0.0220 11 C8 -0.9320 1.3300 -0.1320 C.ar 1 UNK 0.0340 12 C9 -1.5960 2.2870 -0.9220 C.ar 1 UNK -0.0404 13 C10 -2.9870 2.4160 -0.8980 C.ar 1 UNK -0.0600 14 C11 -3.7490 1.5920 -0.0780 C.ar 1 UNK -0.0614 15 C12 -3.1210 0.6390 0.7170 C.ar 1 UNK -0.0565 16 C13 -1.0610 -2.9400 0.7970 C.ar 1 UNK -0.0579 17 C14 -0.6550 -3.9720 -0.0460 C.ar 1 UNK -0.0615 18 C15 0.2840 -3.7230 -1.0380 C.ar 1 UNK -0.0614 19 C16 0.8220 -2.4430 -1.1780 C.ar 1 UNK -0.0563 20 C17 4.6170 0.9980 0.5860 C.3 1 UNK -0.0430 21 H 1.1911 0.0543 -1.5946 H 1 UNK 0.0603 22 H1 3.0510 -0.9587 -0.1720 H 1 UNK 0.0836 23 H2 2.3350 -0.1861 1.2405 H 1 UNK 0.0836 24 H3 3.4534 1.1964 -1.0633 H 1 UNK 0.2032 25 H4 3.1849 3.1580 0.2328 H 1 UNK 0.0830 26 H5 2.4174 2.1796 1.4741 H 1 UNK 0.0830 27 H6 0.7101 3.2588 0.1384 H 1 UNK 0.0517 28 H7 1.4128 2.6064 -1.3266 H 1 UNK 0.0517 29 H8 -0.2436 -0.1068 2.0875 H 1 UNK 0.0362 30 H9 -1.7660 -0.9550 2.2316 H 1 UNK 0.0362 31 H10 -1.0427 2.9078 -1.5331 H 1 UNK 0.0636 32 H11 -3.4492 3.1239 -1.4898 H 1 UNK 0.0618 33 H12 -4.7765 1.6869 -0.0591 H 1 UNK 0.0618 34 H13 -3.6859 0.0244 1.3238 H 1 UNK 0.0621 35 H14 -1.7626 -3.1276 1.5302 H 1 UNK 0.0620 36 H15 -1.0508 -4.9184 0.0664 H 1 UNK 0.0618 37 H16 0.5832 -4.4822 -1.6698 H 1 UNK 0.0618 38 H17 1.5216 -2.2685 -1.9163 H 1 UNK 0.0621 39 H18 4.4873 0.8990 1.6435 H 1 UNK 0.0778 40 H19 5.1886 1.8782 0.3776 H 1 UNK 0.0778 41 H20 5.1327 0.1400 0.2080 H 1 UNK 0.0778 @BOND 1 1 2 1 2 1 6 1 3 1 11 1 4 2 3 1 5 2 7 1 6 3 4 1 7 4 5 1 8 4 20 1 9 5 6 1 10 7 8 ar 11 7 19 ar 12 8 9 1 13 8 16 ar 14 9 10 1 15 10 11 ar 16 10 15 ar 17 11 12 ar 18 12 13 ar 19 13 14 ar 20 14 15 ar 21 16 17 ar 22 17 18 ar 23 18 19 ar 24 2 21 1 25 3 22 1 26 3 23 1 27 4 24 1 28 5 25 1 29 5 26 1 30 6 27 1 31 6 28 1 32 9 29 1 33 9 30 1 34 12 31 1 35 13 32 1 36 14 33 1 37 15 34 1 38 16 35 1 39 17 36 1 40 18 37 1 41 19 38 1 42 20 39 1 43 20 40 1 44 20 41 1 @MOLECULE FDBF03352 14 14 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.3900 -0.7490 1.6180 O.3 1 UNK -0.4657 2 C 3.2050 -2.0910 2.0450 C.3 1 UNK 0.0819 3 N 1.7390 -1.2220 0.0650 N.ar 1 UNK -0.2034 4 C1 0.9910 -0.7640 -0.9540 C.ar 1 UNK 0.0344 5 C2 1.0670 0.5090 -1.4670 C.ar 1 UNK -0.0252 6 C3 1.9910 1.3340 -0.8580 C.ar 1 UNK 0.0344 7 N1 2.7780 0.9500 0.1680 N.ar 1 UNK -0.2034 8 C4 2.6020 -0.3220 0.5730 C.ar 1 UNK 0.3176 9 H 3.8695 -2.3018 2.8567 H 1 UNK 0.0661 10 H1 3.4123 -2.7556 1.2325 H 1 UNK 0.0661 11 H2 2.1938 -2.2265 2.3675 H 1 UNK 0.0661 12 H3 0.3123 -1.4137 -1.3809 H 1 UNK 0.0832 13 H4 0.4756 0.8253 -2.2513 H 1 UNK 0.0648 14 H5 2.0851 2.3003 -1.2078 H 1 UNK 0.0832 @BOND 1 5 4 ar 2 5 6 ar 3 4 3 ar 4 6 7 ar 5 3 8 ar 6 7 8 ar 7 8 1 1 8 1 2 1 9 2 9 1 10 2 10 1 11 2 11 1 12 4 12 1 13 5 13 1 14 6 14 1 @MOLECULE FDBF03353 21 21 0 0 0 SMALL GASTEIGER @ATOM 1 N -4.8120 -0.2370 0.0580 N.3 1 UNK -0.2273 2 C -5.3720 0.3570 -1.1620 C.3 1 UNK 0.0167 3 C1 -6.8830 0.1320 -1.2380 C.3 1 UNK -0.0386 4 C2 -7.5860 0.6650 0.0050 C.3 1 UNK -0.0506 5 C3 -6.9390 0.1050 1.2680 C.3 1 UNK -0.0386 6 C4 -5.4260 0.3310 1.2640 C.3 1 UNK 0.0167 7 O -3.0400 -2.3230 0.0080 O.2 1 UNK -0.2782 8 C5 -2.6200 -1.1670 0.0620 C.2 1 UNK 0.2136 9 N1 -3.4420 -0.0520 0.0910 N.am 1 UNK -0.2509 10 H -5.1745 1.4086 -1.1616 H 1 UNK 0.0443 11 H1 -4.9149 -0.1101 -2.0092 H 1 UNK 0.0443 12 H2 -7.0752 -0.9171 -1.3242 H 1 UNK 0.0278 13 H3 -7.2600 0.6574 -2.0904 H 1 UNK 0.0278 14 H4 -8.6155 0.3747 -0.0213 H 1 UNK 0.0266 15 H5 -7.5030 1.7317 0.0182 H 1 UNK 0.0266 16 H6 -7.1344 -0.9455 1.3234 H 1 UNK 0.0278 17 H7 -7.3542 0.6122 2.1137 H 1 UNK 0.0278 18 H8 -5.2293 1.3823 1.2947 H 1 UNK 0.0443 19 H9 -5.0068 -0.1543 2.1206 H 1 UNK 0.0443 20 H10 -1.5988 -1.0203 0.0871 H 1 UNK 0.1264 21 H11 -3.0584 0.8537 0.1342 H 1 UNK 0.1689 @BOND 1 3 2 1 2 3 4 1 3 2 1 1 4 4 5 1 5 7 8 2 6 1 9 1 7 1 6 1 8 8 9 am 9 6 5 1 10 2 10 1 11 2 11 1 12 3 12 1 13 3 13 1 14 4 14 1 15 4 15 1 16 5 16 1 17 5 17 1 18 6 18 1 19 6 19 1 20 8 20 1 21 9 21 1 @MOLECULE FDBF03354 22 23 0 0 0 SMALL GASTEIGER @ATOM 1 N 0.5440 0.2630 0.1010 N.ar 1 UNK -0.2382 2 N1 -0.7940 0.3820 0.1030 N.ar 1 UNK -0.1745 3 C -1.1780 -0.8790 0.0710 C.ar 1 UNK 0.0527 4 C1 -0.1480 -1.8080 0.0470 C.ar 1 UNK -0.0126 5 C2 0.9820 -1.0290 0.0670 C.ar 1 UNK 0.0342 6 C3 -0.2320 -3.2800 0.0090 C.3 1 UNK -0.0368 7 Cl 1.3030 1.4360 -2.6030 Cl 1 UNK -0.0813 8 C4 1.7440 2.0360 -1.0420 C.ar 1 UNK 0.0677 9 C5 1.3360 1.4120 0.1300 C.ar 1 UNK 0.0837 10 C6 1.7070 1.9190 1.3700 C.ar 1 UNK -0.0335 11 C7 2.4980 3.0660 1.4380 C.ar 1 UNK -0.0413 12 C8 2.9110 3.6980 0.2660 C.ar 1 UNK 0.0425 13 Cl1 3.8870 5.1140 0.3500 Cl 1 UNK -0.0835 14 C9 2.5340 3.1830 -0.9750 C.ar 1 UNK -0.0230 15 H -2.1724 -1.1548 0.0643 H 1 UNK 0.0850 16 H1 1.9616 -1.3537 0.0581 H 1 UNK 0.0833 17 H2 0.7549 -3.6934 -0.0017 H 1 UNK 0.0278 18 H3 -0.7559 -3.5847 -0.8728 H 1 UNK 0.0278 19 H4 -0.7559 -3.6298 0.8739 H 1 UNK 0.0278 20 H5 1.3989 1.4493 2.2357 H 1 UNK 0.0640 21 H6 2.7774 3.4466 2.3557 H 1 UNK 0.0633 22 H7 2.8397 3.6508 -1.8426 H 1 UNK 0.0647 @BOND 1 7 8 1 2 8 14 ar 3 8 9 ar 4 14 12 ar 5 6 4 1 6 4 5 ar 7 4 3 ar 8 5 1 ar 9 3 2 ar 10 1 2 ar 11 1 9 1 12 9 10 ar 13 12 13 1 14 12 11 ar 15 10 11 ar 16 3 15 1 17 5 16 1 18 6 17 1 19 6 18 1 20 6 19 1 21 10 20 1 22 11 21 1 23 14 22 1 @MOLECULE FDBF03355 26 27 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 0.2027 3 N 9.1980 -8.9690 -0.5220 N.am 1 UNK -0.3007 4 C1 10.3890 -9.0740 -1.3450 C.3 1 UNK 0.0286 5 C2 9.6980 -9.2820 -2.7130 C.3 1 UNK -0.0210 6 C3 8.4390 -10.1130 -2.3980 C.3 1 UNK -0.0326 7 C4 7.9950 -9.6300 -1.0000 C.3 1 UNK 0.0150 8 C5 10.6030 -9.9520 -3.7680 C.3 1 UNK -0.0485 9 C6 11.2550 -11.2320 -3.2130 C.3 1 UNK -0.0527 10 C7 12.0950 -10.8580 -1.9790 C.3 1 UNK -0.0514 11 C8 11.1460 -10.3380 -0.8850 C.3 1 UNK -0.0340 12 H 10.0437 -7.8799 1.0180 H 1 UNK 0.1253 13 H1 11.0966 -8.2715 -1.3273 H 1 UNK 0.0503 14 H2 9.4560 -8.3434 -3.1663 H 1 UNK 0.0319 15 H3 8.6700 -11.1576 -2.3812 H 1 UNK 0.0284 16 H4 7.6731 -9.9853 -3.1342 H 1 UNK 0.0284 17 H5 7.1742 -8.9467 -1.0657 H 1 UNK 0.0465 18 H6 7.6458 -10.4132 -0.3601 H 1 UNK 0.0465 19 H7 11.3718 -9.2652 -4.0547 H 1 UNK 0.0269 20 H8 9.9999 -10.2179 -4.6109 H 1 UNK 0.0269 21 H9 11.8851 -11.6687 -3.9594 H 1 UNK 0.0265 22 H10 10.4996 -11.9393 -2.9410 H 1 UNK 0.0265 23 H11 12.7993 -10.0955 -2.2388 H 1 UNK 0.0266 24 H12 12.6299 -11.7144 -1.6250 H 1 UNK 0.0266 25 H13 10.4352 -11.1023 -0.6496 H 1 UNK 0.0283 26 H14 11.7316 -10.0840 -0.0263 H 1 UNK 0.0283 @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 6 1 8 5 8 1 9 6 7 1 10 8 9 1 11 9 10 1 12 10 11 1 13 2 12 1 14 4 13 1 15 5 14 1 16 6 15 1 17 6 16 1 18 7 17 1 19 7 18 1 20 8 19 1 21 8 20 1 22 9 21 1 23 9 22 1 24 10 23 1 25 10 24 1 26 11 25 1 27 11 26 1 @MOLECULE FDBF03356 23 24 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 0.2028 3 N 10.6880 -6.3490 0.6740 N.am 1 UNK -0.2994 4 C1 10.4030 -7.6600 1.2430 C.3 1 UNK 0.0188 5 C2 11.6240 -8.5930 1.4000 C.3 1 UNK -0.0115 6 C3 12.9240 -7.7970 1.5040 C.ar 1 UNK -0.0412 7 C4 13.0740 -6.5970 0.8030 C.ar 1 UNK -0.0269 8 C5 11.9210 -6.0760 -0.0450 C.3 1 UNK 0.0397 9 C6 14.2680 -5.8770 0.8850 C.ar 1 UNK -0.0568 10 C7 15.3120 -6.3540 1.6820 C.ar 1 UNK -0.0614 11 C8 15.1610 -7.5480 2.3930 C.ar 1 UNK -0.0615 12 C9 13.9680 -8.2700 2.3020 C.ar 1 UNK -0.0582 13 H 10.0308 -4.4086 0.5003 H 1 UNK 0.1253 14 H1 9.6936 -8.1484 0.6081 H 1 UNK 0.0468 15 H2 10.0403 -7.4794 2.2333 H 1 UNK 0.0468 16 H3 11.6792 -9.2403 0.5498 H 1 UNK 0.0328 17 H4 11.5023 -9.1583 2.3003 H 1 UNK 0.0328 18 H5 12.0281 -5.0225 -0.1986 H 1 UNK 0.0514 19 H6 11.9119 -6.5551 -1.0017 H 1 UNK 0.0514 20 H7 14.3788 -4.9961 0.3590 H 1 UNK 0.0621 21 H8 16.1954 -5.8243 1.7457 H 1 UNK 0.0618 22 H9 15.9309 -7.8965 2.9854 H 1 UNK 0.0618 23 H10 13.8584 -9.1531 2.8247 H 1 UNK 0.0620 @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 7 ar 8 6 12 ar 9 7 8 1 10 7 9 ar 11 9 10 ar 12 10 11 ar 13 11 12 ar 14 2 13 1 15 4 14 1 16 4 15 1 17 5 16 1 18 5 17 1 19 8 18 1 20 8 19 1 21 9 20 1 22 10 21 1 23 11 22 1 24 12 23 1 @MOLECULE FDBF03357 17 17 0 0 0 SMALL GASTEIGER @ATOM 1 O 11.2380 4.4650 -3.1430 O.3 1 UNK -0.3902 2 C 11.8240 4.9520 -1.9330 C.3 1 UNK 0.0723 3 C1 11.2710 4.1320 -0.7470 C.3 1 UNK -0.0095 4 C2 10.0760 4.9250 -0.1830 C.3 1 UNK 0.0169 5 N 10.3710 6.2540 -0.6790 N.am 1 UNK -0.3015 6 C3 11.3730 6.4090 -1.7120 C.3 1 UNK 0.0405 7 C4 9.7120 7.3240 -0.1850 C.2 1 UNK 0.2026 8 O1 8.8640 7.2260 0.6880 O.2 1 UNK -0.2793 9 H 11.5164 3.5476 -3.2907 H 1 UNK 0.2098 10 H1 12.8894 4.8778 -1.9985 H 1 UNK 0.0609 11 H2 12.0241 4.0151 0.0041 H 1 UNK 0.0306 12 H3 10.9717 3.1537 -1.0604 H 1 UNK 0.0306 13 H4 10.0565 4.8996 0.8865 H 1 UNK 0.0465 14 H5 9.1180 4.5472 -0.4734 H 1 UNK 0.0465 15 H6 10.9528 6.8264 -2.6031 H 1 UNK 0.0490 16 H7 12.1686 7.0741 -1.4483 H 1 UNK 0.0490 17 H8 9.9334 8.2599 -0.5594 H 1 UNK 0.1253 @BOND 1 1 2 1 2 2 3 1 3 2 6 1 4 3 4 1 5 4 5 1 6 5 6 1 7 5 7 am 8 7 8 2 9 1 9 1 10 2 10 1 11 3 11 1 12 3 12 1 13 4 13 1 14 4 14 1 15 6 15 1 16 6 16 1 17 7 17 1 @MOLECULE FDBF03358 21 22 0 0 0 SMALL GASTEIGER @ATOM 1 F -1.3960 2.2800 -0.8990 F 1 UNK -0.2050 2 C -2.0570 1.2940 -0.2760 C.ar 1 UNK 0.1311 3 C1 -1.7350 -0.0400 -0.5250 C.ar 1 UNK 0.0442 4 C2 -2.4290 -1.0590 0.1290 C.ar 1 UNK 0.1311 5 F1 -2.1270 -2.3440 -0.1030 F 1 UNK -0.2050 6 C3 -3.4450 -0.7430 1.0310 C.ar 1 UNK -0.0259 7 C4 -3.7670 0.5920 1.2800 C.ar 1 UNK -0.0563 8 C5 -3.0730 1.6100 0.6260 C.ar 1 UNK -0.0259 9 C6 -0.6490 -0.3780 -1.4900 C.3 1 UNK 0.0736 10 N 0.6580 -0.4710 -0.8310 N.ar 1 UNK -0.2472 11 N1 1.0680 -1.6380 -0.3420 N.ar 1 UNK -0.0654 12 N2 2.2670 -1.4200 0.1870 N.ar 1 UNK -0.1379 13 C7 2.5720 -0.0990 0.0070 C.ar 1 UNK 0.0693 14 C8 1.5420 0.5260 -0.6500 C.ar 1 UNK 0.0458 15 H -3.9586 -1.4964 1.5143 H 1 UNK 0.0646 16 H1 -4.5183 0.8259 1.9477 H 1 UNK 0.0619 17 H2 -3.3113 2.5972 0.8095 H 1 UNK 0.0646 18 H3 -0.8734 -1.3187 -1.9479 H 1 UNK 0.0561 19 H4 -0.5981 0.4033 -2.2193 H 1 UNK 0.0561 20 H5 3.4436 0.3580 0.3178 H 1 UNK 0.0864 21 H6 1.4650 1.5150 -0.9344 H 1 UNK 0.0842 @BOND 1 9 10 1 2 9 3 1 3 1 2 1 4 10 14 ar 5 10 11 ar 6 14 13 ar 7 3 2 ar 8 3 4 ar 9 11 12 ar 10 2 8 ar 11 5 4 1 12 13 12 ar 13 4 6 ar 14 8 7 ar 15 6 7 ar 16 6 15 1 17 7 16 1 18 8 17 1 19 9 18 1 20 9 19 1 21 13 20 1 22 14 21 1 @MOLECULE FDBF03359 16 16 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.9800 -0.2050 0.0170 C.ar 1 UNK -0.0331 2 C1 -3.2040 0.4110 0.2590 C.ar 1 UNK 0.0547 3 C2 -4.1560 0.4840 -0.7580 C.ar 1 UNK -0.0441 4 C3 -3.8790 -0.0590 -2.0130 C.ar 1 UNK -0.0605 5 C4 -2.6500 -0.6750 -2.2510 C.ar 1 UNK -0.0614 6 C5 -1.6990 -0.7490 -1.2340 C.ar 1 UNK -0.0576 7 N -3.7620 1.4340 2.5740 N.1 1 UNK -0.1909 8 C6 -3.5120 0.9760 1.5370 C.1 1 UNK 0.0994 9 C7 -0.9310 -0.3030 1.0870 C.3 1 UNK -0.0385 10 H -5.0651 0.9396 -0.5821 H 1 UNK 0.0630 11 H1 -4.5833 -0.0050 -2.7654 H 1 UNK 0.0618 12 H2 -2.4448 -1.0758 -3.1796 H 1 UNK 0.0618 13 H3 -0.7898 -1.2054 -1.4077 H 1 UNK 0.0621 14 H4 -0.0718 -0.8089 0.6988 H 1 UNK 0.0278 15 H5 -1.3210 -0.8500 1.9198 H 1 UNK 0.0278 16 H6 -0.6528 0.6801 1.4048 H 1 UNK 0.0278 @BOND 1 5 4 ar 2 5 6 ar 3 4 3 ar 4 6 1 ar 5 3 2 ar 6 1 2 ar 7 1 9 1 8 2 8 1 9 8 7 3 10 3 10 1 11 4 11 1 12 5 12 1 13 6 13 1 14 9 14 1 15 9 15 1 16 9 16 1 @MOLECULE FDBF03360 15 15 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 0.3315 3 N 0.2740 -0.9880 0.6130 N.am 1 UNK -0.1748 4 C1 1.2900 -0.2200 0.0350 C.2 1 UNK 0.0082 5 C2 2.4010 -0.8340 -0.4090 C.3 1 UNK 0.0579 6 C3 2.5930 -2.2920 -0.3100 C.2 1 UNK 0.2278 7 O1 3.6300 -2.7880 -0.7460 O.2 1 UNK -0.2748 8 N1 1.5400 -2.9820 0.2860 N.am 1 UNK -0.2272 9 C4 1.6530 -4.4300 0.4250 C.3 1 UNK 0.0124 10 H 1.1885 0.8035 -0.0496 H 1 UNK 0.0761 11 H1 3.2178 -0.3900 0.1207 H 1 UNK 0.0414 12 H2 2.3210 -0.6945 -1.4668 H 1 UNK 0.0414 13 H3 0.7725 -4.8127 0.8974 H 1 UNK 0.0434 14 H4 2.5091 -4.6653 1.0221 H 1 UNK 0.0434 15 H5 1.7602 -4.8739 -0.5427 H 1 UNK 0.0434 @BOND 1 1 2 2 2 2 3 1 3 2 8 am 4 3 4 2 5 4 5 1 6 5 6 1 7 6 7 2 8 6 8 am 9 8 9 1 10 4 10 1 11 5 11 1 12 5 12 1 13 9 13 1 14 9 14 1 15 9 15 1 @MOLECULE FDBF03362 22 22 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.4960 0.8830 -0.2480 C.3 1 UNK -0.0519 2 C1 2.5630 1.9790 -0.4020 C.3 1 UNK -0.0650 3 C2 0.1260 1.4550 0.2580 C.3 1 UNK -0.0278 4 C3 -0.9370 0.3640 0.3410 C.ar 1 UNK -0.0439 5 C4 -1.3120 -0.2860 -0.8150 C.ar 1 UNK -0.0170 6 C5 -2.2840 -1.2830 -0.7400 C.ar 1 UNK 0.1171 7 C6 -2.8580 -1.6060 0.4900 C.ar 1 UNK -0.0202 8 C7 -2.4590 -0.9320 1.6440 C.ar 1 UNK -0.0581 9 C8 -1.4870 0.0650 1.5690 C.ar 1 UNK -0.0583 10 O -2.6740 -1.9400 -1.8660 O.3 1 UNK -0.5068 11 H 1.8470 0.1571 0.4554 H 1 UNK 0.0266 12 H1 1.3333 0.4460 -1.2111 H 1 UNK 0.0266 13 H2 2.7462 2.4345 0.5487 H 1 UNK 0.0230 14 H3 2.2162 2.7200 -1.0916 H 1 UNK 0.0230 15 H4 3.4692 1.5453 -0.7703 H 1 UNK 0.0230 16 H5 -0.2060 2.2135 -0.4197 H 1 UNK 0.0313 17 H6 0.2713 1.8584 1.2383 H 1 UNK 0.0313 18 H7 -0.8812 -0.0393 -1.7198 H 1 UNK 0.0657 19 H8 -3.5777 -2.3435 0.5459 H 1 UNK 0.0654 20 H9 -2.8833 -1.1713 2.5538 H 1 UNK 0.0619 21 H10 -1.1851 0.5696 2.4171 H 1 UNK 0.0620 22 H11 -2.2886 -1.7232 -2.6921 H 1 UNK 0.2921 @BOND 1 10 6 1 2 5 6 ar 3 5 4 ar 4 6 7 ar 5 2 1 1 6 1 3 1 7 3 4 1 8 4 9 ar 9 7 8 ar 10 9 8 ar 11 1 11 1 12 1 12 1 13 2 13 1 14 2 14 1 15 2 15 1 16 3 16 1 17 3 17 1 18 5 18 1 19 7 19 1 20 8 20 1 21 9 21 1 22 10 22 1 @MOLECULE FDBF03363 25 25 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.4960 0.8830 -0.2480 C.3 1 UNK -0.0427 2 C1 2.5630 1.9790 -0.4020 C.3 1 UNK -0.0624 3 C2 2.0450 -0.2620 0.6410 C.3 1 UNK -0.0624 4 C3 0.1260 1.4550 0.2580 C.3 1 UNK -0.0252 5 C4 -0.9370 0.3640 0.3410 C.ar 1 UNK -0.0437 6 C5 -1.3120 -0.2860 -0.8150 C.ar 1 UNK -0.0170 7 C6 -2.2840 -1.2830 -0.7400 C.ar 1 UNK 0.1171 8 C7 -2.8580 -1.6060 0.4900 C.ar 1 UNK -0.0202 9 C8 -2.4590 -0.9320 1.6440 C.ar 1 UNK -0.0581 10 C9 -1.4870 0.0650 1.5690 C.ar 1 UNK -0.0583 11 O -2.6740 -1.9400 -1.8660 O.3 1 UNK -0.5068 12 H 1.2841 0.4721 -1.2130 H 1 UNK 0.0299 13 H1 2.7843 2.3986 0.5571 H 1 UNK 0.0232 14 H2 2.1951 2.7463 -1.0508 H 1 UNK 0.0232 15 H3 3.4522 1.5549 -0.8195 H 1 UNK 0.0232 16 H4 2.2671 0.1187 1.6160 H 1 UNK 0.0232 17 H5 2.9362 -0.6588 0.2015 H 1 UNK 0.0232 18 H6 1.3106 -1.0363 0.7192 H 1 UNK 0.0232 19 H7 -0.2060 2.2135 -0.4197 H 1 UNK 0.0316 20 H8 0.2713 1.8584 1.2383 H 1 UNK 0.0316 21 H9 -0.8812 -0.0393 -1.7198 H 1 UNK 0.0657 22 H10 -3.5777 -2.3435 0.5459 H 1 UNK 0.0654 23 H11 -2.8833 -1.1713 2.5538 H 1 UNK 0.0619 24 H12 -1.1851 0.5696 2.4171 H 1 UNK 0.0620 25 H13 -2.2886 -1.7232 -2.6921 H 1 UNK 0.2921 @BOND 1 11 7 1 2 6 7 ar 3 6 5 ar 4 7 8 ar 5 2 1 1 6 1 4 1 7 1 3 1 8 4 5 1 9 5 10 ar 10 8 9 ar 11 10 9 ar 12 1 12 1 13 2 13 1 14 2 14 1 15 2 15 1 16 3 16 1 17 3 17 1 18 3 18 1 19 4 19 1 20 4 20 1 21 6 21 1 22 8 22 1 23 9 23 1 24 10 24 1 25 11 25 1 @MOLECULE FDBF03364 21 22 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.6160 -1.2460 0.4440 C.3 1 UNK 0.0007 2 N 3.5100 0.1800 0.2680 N.pl3 1 UNK -0.3324 3 C1 2.3680 0.9160 0.5520 C.ar 1 UNK 0.0327 4 C2 2.4230 2.1910 -0.0260 C.ar 1 UNK -0.0249 5 C3 3.7190 2.3520 -0.7530 C.3 1 UNK -0.0102 6 C4 4.2300 0.8970 -0.7820 C.3 1 UNK 0.0159 7 C5 1.4050 3.1160 0.1350 C.ar 1 UNK -0.0568 8 C6 0.2940 2.7440 0.8900 C.ar 1 UNK -0.0614 9 C7 0.2240 1.4700 1.4720 C.ar 1 UNK -0.0600 10 C8 1.2640 0.5500 1.3080 C.ar 1 UNK -0.0404 11 H 4.5942 -1.5693 0.1550 H 1 UNK 0.0428 12 H1 2.8843 -1.7358 -0.1640 H 1 UNK 0.0428 13 H2 3.4482 -1.4920 1.4717 H 1 UNK 0.0428 14 H3 3.5693 2.7346 -1.7410 H 1 UNK 0.0329 15 H4 4.3946 3.0454 -0.2973 H 1 UNK 0.0329 16 H5 5.2825 0.8716 -0.5912 H 1 UNK 0.0467 17 H6 4.0632 0.4487 -1.7391 H 1 UNK 0.0467 18 H7 1.4672 4.0536 -0.2917 H 1 UNK 0.0621 19 H8 -0.4826 3.4108 1.0217 H 1 UNK 0.0618 20 H9 -0.6051 1.2084 2.0280 H 1 UNK 0.0618 21 H10 1.2112 -0.3849 1.7418 H 1 UNK 0.0636 @BOND 1 6 5 1 2 6 2 1 3 5 4 1 4 4 7 ar 5 4 3 ar 6 7 8 ar 7 2 1 1 8 2 3 1 9 3 10 ar 10 8 9 ar 11 10 9 ar 12 1 11 1 13 1 12 1 14 1 13 1 15 5 14 1 16 5 15 1 17 6 16 1 18 6 17 1 19 7 18 1 20 8 19 1 21 9 20 1 22 10 21 1 @MOLECULE FDBF03365 21 22 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.8270 3.7100 1.0840 C.3 1 UNK -0.0397 2 N 3.5100 0.1800 0.2680 N.pl3 1 UNK -0.3433 3 C1 2.3680 0.9160 0.5520 C.ar 1 UNK 0.0304 4 C2 2.4230 2.1910 -0.0260 C.ar 1 UNK -0.0248 5 C3 3.7190 2.3520 -0.7530 C.3 1 UNK -0.0104 6 C4 4.2300 0.8970 -0.7820 C.3 1 UNK 0.0132 7 C5 1.4050 3.1160 0.1350 C.ar 1 UNK -0.0539 8 C6 0.2940 2.7440 0.8900 C.ar 1 UNK -0.0501 9 C7 0.2240 1.4700 1.4720 C.ar 1 UNK -0.0571 10 C8 1.2640 0.5500 1.3080 C.ar 1 UNK -0.0403 11 H -0.6034 4.6231 0.5730 H 1 UNK 0.0278 12 H1 -0.9514 3.9069 2.1283 H 1 UNK 0.0278 13 H2 -1.7299 3.2925 0.6897 H 1 UNK 0.0278 14 H3 3.7831 -0.6648 0.6933 H 1 UNK 0.1461 15 H4 3.5693 2.7346 -1.7410 H 1 UNK 0.0329 16 H5 4.3946 3.0454 -0.2973 H 1 UNK 0.0329 17 H6 5.2825 0.8716 -0.5912 H 1 UNK 0.0464 18 H7 4.0632 0.4487 -1.7391 H 1 UNK 0.0464 19 H8 1.4672 4.0536 -0.2917 H 1 UNK 0.0623 20 H9 -0.6051 1.2084 2.0280 H 1 UNK 0.0621 21 H10 1.2112 -0.3849 1.7418 H 1 UNK 0.0636 @BOND 1 6 5 1 2 6 2 1 3 5 4 1 4 4 7 ar 5 4 3 ar 6 7 8 ar 7 2 3 1 8 3 10 ar 9 8 1 1 10 8 9 ar 11 10 9 ar 12 1 11 1 13 1 12 1 14 1 13 1 15 2 14 1 16 5 15 1 17 5 16 1 18 6 17 1 19 6 18 1 20 7 19 1 21 9 20 1 22 10 21 1 @MOLECULE FDBF03366 22 23 0 0 0 SMALL GASTEIGER @ATOM 1 N 3.5100 0.1800 0.2680 N.pl3 1 UNK -0.3427 2 C 2.3680 0.9160 0.5520 C.ar 1 UNK 0.0426 3 C1 2.4230 2.1910 -0.0260 C.ar 1 UNK -0.0243 4 C2 3.7190 2.3520 -0.7530 C.3 1 UNK -0.0104 5 C3 4.2300 0.8970 -0.7820 C.3 1 UNK 0.0132 6 C4 1.4050 3.1160 0.1350 C.ar 1 UNK -0.0567 7 C5 0.2940 2.7440 0.8900 C.ar 1 UNK -0.0607 8 C6 0.2240 1.4700 1.4720 C.ar 1 UNK -0.0478 9 C7 1.2640 0.5500 1.3080 C.ar 1 UNK 0.0575 10 O 0.5990 -1.7080 1.3590 O.2 1 UNK -0.2704 11 C8 1.1210 -0.7470 1.9500 C.2 1 UNK 0.2433 12 N1 1.6050 -0.8840 3.2470 N.am 1 UNK -0.3253 13 H 3.7831 -0.6648 0.6933 H 1 UNK 0.1461 14 H1 3.5693 2.7346 -1.7410 H 1 UNK 0.0329 15 H2 4.3946 3.0454 -0.2973 H 1 UNK 0.0329 16 H3 5.2825 0.8716 -0.5912 H 1 UNK 0.0464 17 H4 4.0632 0.4487 -1.7391 H 1 UNK 0.0464 18 H5 1.4672 4.0536 -0.2917 H 1 UNK 0.0621 19 H6 -0.4826 3.4108 1.0217 H 1 UNK 0.0618 20 H7 -0.6051 1.2084 2.0280 H 1 UNK 0.0626 21 H8 2.0160 -0.1143 3.7029 H 1 UNK 0.1453 22 H9 1.5365 -1.7507 3.7090 H 1 UNK 0.1453 @BOND 1 5 4 1 2 5 1 1 3 4 3 1 4 3 6 ar 5 3 2 ar 6 6 7 ar 7 1 2 1 8 2 9 ar 9 7 8 ar 10 9 8 ar 11 9 11 1 12 10 11 2 13 11 12 am 14 1 13 1 15 4 14 1 16 4 15 1 17 5 16 1 18 5 17 1 19 6 18 1 20 7 19 1 21 8 20 1 22 12 21 1 23 12 22 1 @MOLECULE FDBF03367 24 25 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.6160 -1.2460 0.4440 C.3 1 UNK 0.0094 2 N 3.5100 0.1800 0.2680 N.pl3 1 UNK -0.3296 3 C1 2.3680 0.9160 0.5520 C.ar 1 UNK 0.0329 4 C2 2.4230 2.1910 -0.0260 C.ar 1 UNK -0.0249 5 C3 3.7190 2.3520 -0.7530 C.3 1 UNK -0.0102 6 C4 4.2300 0.8970 -0.7820 C.3 1 UNK 0.0162 7 C5 1.4050 3.1160 0.1350 C.ar 1 UNK -0.0568 8 C6 0.2940 2.7440 0.8900 C.ar 1 UNK -0.0614 9 C7 0.2240 1.4700 1.4720 C.ar 1 UNK -0.0600 10 C8 1.2640 0.5500 1.3080 C.ar 1 UNK -0.0404 11 C9 5.0030 -1.7410 0.0510 C.3 1 UNK -0.0494 12 H 3.4362 -1.4865 1.4710 H 1 UNK 0.0461 13 H1 2.8924 -1.7226 -0.1838 H 1 UNK 0.0461 14 H2 3.5693 2.7346 -1.7410 H 1 UNK 0.0329 15 H3 4.3946 3.0454 -0.2973 H 1 UNK 0.0329 16 H4 5.2825 0.8716 -0.5912 H 1 UNK 0.0467 17 H5 4.0632 0.4487 -1.7391 H 1 UNK 0.0467 18 H6 1.4672 4.0536 -0.2917 H 1 UNK 0.0621 19 H7 -0.4826 3.4108 1.0217 H 1 UNK 0.0618 20 H8 -0.6051 1.2084 2.0280 H 1 UNK 0.0618 21 H9 1.2112 -0.3849 1.7418 H 1 UNK 0.0636 22 H10 5.7380 -1.2722 0.6713 H 1 UNK 0.0245 23 H11 5.1921 -1.4962 -0.9733 H 1 UNK 0.0245 24 H12 5.0525 -2.8021 0.1791 H 1 UNK 0.0245 @BOND 1 6 5 1 2 6 2 1 3 5 4 1 4 4 7 ar 5 4 3 ar 6 11 1 1 7 7 8 ar 8 2 1 1 9 2 3 1 10 3 10 ar 11 8 9 ar 12 10 9 ar 13 1 12 1 14 1 13 1 15 5 14 1 16 5 15 1 17 6 16 1 18 6 17 1 19 7 18 1 20 8 19 1 21 9 20 1 22 10 21 1 23 11 22 1 24 11 23 1 25 11 24 1 @MOLECULE FDBF03368 24 25 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.8270 3.7100 1.0840 C.3 1 UNK -0.0397 2 C1 3.6160 -1.2460 0.4440 C.3 1 UNK 0.0007 3 N 3.5100 0.1800 0.2680 N.pl3 1 UNK -0.3324 4 C2 2.3680 0.9160 0.5520 C.ar 1 UNK 0.0327 5 C3 2.4230 2.1910 -0.0260 C.ar 1 UNK -0.0246 6 C4 3.7190 2.3520 -0.7530 C.3 1 UNK -0.0102 7 C5 4.2300 0.8970 -0.7820 C.3 1 UNK 0.0159 8 C6 1.4050 3.1160 0.1350 C.ar 1 UNK -0.0538 9 C7 0.2940 2.7440 0.8900 C.ar 1 UNK -0.0501 10 C8 0.2240 1.4700 1.4720 C.ar 1 UNK -0.0571 11 C9 1.2640 0.5500 1.3080 C.ar 1 UNK -0.0402 12 H -0.6034 4.6231 0.5730 H 1 UNK 0.0278 13 H1 -0.9514 3.9069 2.1283 H 1 UNK 0.0278 14 H2 -1.7299 3.2925 0.6897 H 1 UNK 0.0278 15 H3 4.5942 -1.5693 0.1550 H 1 UNK 0.0428 16 H4 2.8843 -1.7358 -0.1640 H 1 UNK 0.0428 17 H5 3.4482 -1.4920 1.4717 H 1 UNK 0.0428 18 H6 3.5693 2.7346 -1.7410 H 1 UNK 0.0329 19 H7 4.3946 3.0454 -0.2973 H 1 UNK 0.0329 20 H8 5.2825 0.8716 -0.5912 H 1 UNK 0.0467 21 H9 4.0632 0.4487 -1.7391 H 1 UNK 0.0467 22 H10 1.4672 4.0536 -0.2917 H 1 UNK 0.0623 23 H11 -0.6051 1.2084 2.0280 H 1 UNK 0.0621 24 H12 1.2112 -0.3849 1.7418 H 1 UNK 0.0636 @BOND 1 7 6 1 2 7 3 1 3 6 5 1 4 5 8 ar 5 5 4 ar 6 8 9 ar 7 3 2 1 8 3 4 1 9 4 11 ar 10 9 1 1 11 9 10 ar 12 11 10 ar 13 1 12 1 14 1 13 1 15 1 14 1 16 2 15 1 17 2 16 1 18 2 17 1 19 6 18 1 20 6 19 1 21 7 20 1 22 7 21 1 23 8 22 1 24 10 23 1 25 11 24 1 @MOLECULE FDBF03369 25 26 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.6160 -1.2460 0.4440 C.3 1 UNK 0.0007 2 N 3.5100 0.1800 0.2680 N.pl3 1 UNK -0.3318 3 C1 2.3680 0.9160 0.5520 C.ar 1 UNK 0.0449 4 C2 2.4230 2.1910 -0.0260 C.ar 1 UNK -0.0241 5 C3 3.7190 2.3520 -0.7530 C.3 1 UNK -0.0101 6 C4 4.2300 0.8970 -0.7820 C.3 1 UNK 0.0159 7 C5 1.4050 3.1160 0.1350 C.ar 1 UNK -0.0567 8 C6 0.2940 2.7440 0.8900 C.ar 1 UNK -0.0607 9 C7 0.2240 1.4700 1.4720 C.ar 1 UNK -0.0478 10 C8 1.2640 0.5500 1.3080 C.ar 1 UNK 0.0577 11 O 0.5990 -1.7080 1.3590 O.2 1 UNK -0.2704 12 C9 1.1210 -0.7470 1.9500 C.2 1 UNK 0.2433 13 N1 1.6050 -0.8840 3.2470 N.am 1 UNK -0.3253 14 H 4.5942 -1.5693 0.1550 H 1 UNK 0.0428 15 H1 2.8843 -1.7358 -0.1640 H 1 UNK 0.0428 16 H2 3.4482 -1.4920 1.4717 H 1 UNK 0.0428 17 H3 3.5693 2.7346 -1.7410 H 1 UNK 0.0329 18 H4 4.3946 3.0454 -0.2973 H 1 UNK 0.0329 19 H5 5.2825 0.8716 -0.5912 H 1 UNK 0.0467 20 H6 4.0632 0.4487 -1.7391 H 1 UNK 0.0467 21 H7 1.4672 4.0536 -0.2917 H 1 UNK 0.0621 22 H8 -0.4826 3.4108 1.0217 H 1 UNK 0.0618 23 H9 -0.6051 1.2084 2.0280 H 1 UNK 0.0626 24 H10 2.0160 -0.1143 3.7029 H 1 UNK 0.1453 25 H11 1.5365 -1.7507 3.7090 H 1 UNK 0.1453 @BOND 1 6 5 1 2 6 2 1 3 5 4 1 4 4 7 ar 5 4 3 ar 6 7 8 ar 7 2 1 1 8 2 3 1 9 3 10 ar 10 8 9 ar 11 10 9 ar 12 10 12 1 13 11 12 2 14 12 13 am 15 1 14 1 16 1 15 1 17 1 16 1 18 5 17 1 19 5 18 1 20 6 19 1 21 6 20 1 22 7 21 1 23 8 22 1 24 9 23 1 25 13 24 1 26 13 25 1 @MOLECULE FDBF03370 25 26 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.8270 3.7100 1.0840 C.3 1 UNK -0.0397 2 N 3.5100 0.1800 0.2680 N.pl3 1 UNK -0.3427 3 C1 2.3680 0.9160 0.5520 C.ar 1 UNK 0.0426 4 C2 2.4230 2.1910 -0.0260 C.ar 1 UNK -0.0241 5 C3 3.7190 2.3520 -0.7530 C.3 1 UNK -0.0104 6 C4 4.2300 0.8970 -0.7820 C.3 1 UNK 0.0132 7 C5 1.4050 3.1160 0.1350 C.ar 1 UNK -0.0538 8 C6 0.2940 2.7440 0.8900 C.ar 1 UNK -0.0494 9 C7 0.2240 1.4700 1.4720 C.ar 1 UNK -0.0449 10 C8 1.2640 0.5500 1.3080 C.ar 1 UNK 0.0578 11 O 0.5990 -1.7080 1.3590 O.2 1 UNK -0.2704 12 C9 1.1210 -0.7470 1.9500 C.2 1 UNK 0.2433 13 N1 1.6050 -0.8840 3.2470 N.am 1 UNK -0.3253 14 H -0.6034 4.6231 0.5730 H 1 UNK 0.0278 15 H1 -0.9514 3.9069 2.1283 H 1 UNK 0.0278 16 H2 -1.7299 3.2925 0.6897 H 1 UNK 0.0278 17 H3 3.7831 -0.6648 0.6933 H 1 UNK 0.1461 18 H4 3.5693 2.7346 -1.7410 H 1 UNK 0.0329 19 H5 4.3946 3.0454 -0.2973 H 1 UNK 0.0329 20 H6 5.2825 0.8716 -0.5912 H 1 UNK 0.0464 21 H7 4.0632 0.4487 -1.7391 H 1 UNK 0.0464 22 H8 1.4672 4.0536 -0.2917 H 1 UNK 0.0623 23 H9 -0.6051 1.2084 2.0280 H 1 UNK 0.0628 24 H10 2.0160 -0.1143 3.7029 H 1 UNK 0.1453 25 H11 1.5365 -1.7507 3.7090 H 1 UNK 0.1453 @BOND 1 6 5 1 2 6 2 1 3 5 4 1 4 4 7 ar 5 4 3 ar 6 7 8 ar 7 2 3 1 8 3 10 ar 9 8 1 1 10 8 9 ar 11 10 9 ar 12 10 12 1 13 11 12 2 14 12 13 am 15 1 14 1 16 1 15 1 17 1 16 1 18 2 17 1 19 5 18 1 20 5 19 1 21 6 20 1 22 6 21 1 23 7 22 1 24 9 23 1 25 13 24 1 26 13 25 1 @MOLECULE FDBF03371 27 28 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.8270 3.7100 1.0840 C.3 1 UNK -0.0397 2 C1 3.6160 -1.2460 0.4440 C.3 1 UNK 0.0094 3 N 3.5100 0.1800 0.2680 N.pl3 1 UNK -0.3296 4 C2 2.3680 0.9160 0.5520 C.ar 1 UNK 0.0330 5 C3 2.4230 2.1910 -0.0260 C.ar 1 UNK -0.0246 6 C4 3.7190 2.3520 -0.7530 C.3 1 UNK -0.0101 7 C5 4.2300 0.8970 -0.7820 C.3 1 UNK 0.0162 8 C6 1.4050 3.1160 0.1350 C.ar 1 UNK -0.0538 9 C7 0.2940 2.7440 0.8900 C.ar 1 UNK -0.0501 10 C8 0.2240 1.4700 1.4720 C.ar 1 UNK -0.0571 11 C9 1.2640 0.5500 1.3080 C.ar 1 UNK -0.0401 12 C10 5.0030 -1.7410 0.0510 C.3 1 UNK -0.0494 13 H -0.6034 4.6231 0.5730 H 1 UNK 0.0278 14 H1 -0.9514 3.9069 2.1283 H 1 UNK 0.0278 15 H2 -1.7299 3.2925 0.6897 H 1 UNK 0.0278 16 H3 3.4362 -1.4865 1.4710 H 1 UNK 0.0461 17 H4 2.8924 -1.7226 -0.1838 H 1 UNK 0.0461 18 H5 3.5693 2.7346 -1.7410 H 1 UNK 0.0329 19 H6 4.3946 3.0454 -0.2973 H 1 UNK 0.0329 20 H7 5.2825 0.8716 -0.5912 H 1 UNK 0.0467 21 H8 4.0632 0.4487 -1.7391 H 1 UNK 0.0467 22 H9 1.4672 4.0536 -0.2917 H 1 UNK 0.0623 23 H10 -0.6051 1.2084 2.0280 H 1 UNK 0.0621 24 H11 1.2112 -0.3849 1.7418 H 1 UNK 0.0636 25 H12 5.7380 -1.2722 0.6713 H 1 UNK 0.0245 26 H13 5.1921 -1.4962 -0.9733 H 1 UNK 0.0245 27 H14 5.0525 -2.8021 0.1791 H 1 UNK 0.0245 @BOND 1 7 6 1 2 7 3 1 3 6 5 1 4 5 8 ar 5 5 4 ar 6 12 2 1 7 8 9 ar 8 3 2 1 9 3 4 1 10 4 11 ar 11 9 1 1 12 9 10 ar 13 11 10 ar 14 1 13 1 15 1 14 1 16 1 15 1 17 2 16 1 18 2 17 1 19 6 18 1 20 6 19 1 21 7 20 1 22 7 21 1 23 8 22 1 24 10 23 1 25 11 24 1 26 12 25 1 27 12 26 1 28 12 27 1 @MOLECULE FDBF03372 28 29 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.6160 -1.2460 0.4440 C.3 1 UNK 0.0094 2 N 3.5100 0.1800 0.2680 N.pl3 1 UNK -0.3290 3 C1 2.3680 0.9160 0.5520 C.ar 1 UNK 0.0452 4 C2 2.4230 2.1910 -0.0260 C.ar 1 UNK -0.0241 5 C3 3.7190 2.3520 -0.7530 C.3 1 UNK -0.0101 6 C4 4.2300 0.8970 -0.7820 C.3 1 UNK 0.0162 7 C5 1.4050 3.1160 0.1350 C.ar 1 UNK -0.0567 8 C6 0.2940 2.7440 0.8900 C.ar 1 UNK -0.0607 9 C7 0.2240 1.4700 1.4720 C.ar 1 UNK -0.0478 10 C8 1.2640 0.5500 1.3080 C.ar 1 UNK 0.0577 11 C9 5.0030 -1.7410 0.0510 C.3 1 UNK -0.0494 12 O 0.5990 -1.7080 1.3590 O.2 1 UNK -0.2704 13 C10 1.1210 -0.7470 1.9500 C.2 1 UNK 0.2433 14 N1 1.6050 -0.8840 3.2470 N.am 1 UNK -0.3253 15 H 3.4362 -1.4865 1.4710 H 1 UNK 0.0461 16 H1 2.8924 -1.7226 -0.1838 H 1 UNK 0.0461 17 H2 3.5693 2.7346 -1.7410 H 1 UNK 0.0329 18 H3 4.3946 3.0454 -0.2973 H 1 UNK 0.0329 19 H4 5.2825 0.8716 -0.5912 H 1 UNK 0.0467 20 H5 4.0632 0.4487 -1.7391 H 1 UNK 0.0467 21 H6 1.4672 4.0536 -0.2917 H 1 UNK 0.0621 22 H7 -0.4826 3.4108 1.0217 H 1 UNK 0.0618 23 H8 -0.6051 1.2084 2.0280 H 1 UNK 0.0626 24 H9 5.7380 -1.2722 0.6713 H 1 UNK 0.0245 25 H10 5.1921 -1.4962 -0.9733 H 1 UNK 0.0245 26 H11 5.0525 -2.8021 0.1791 H 1 UNK 0.0245 27 H12 2.0160 -0.1143 3.7029 H 1 UNK 0.1453 28 H13 1.5365 -1.7507 3.7090 H 1 UNK 0.1453 @BOND 1 6 5 1 2 6 2 1 3 5 4 1 4 4 7 ar 5 4 3 ar 6 11 1 1 7 7 8 ar 8 2 1 1 9 2 3 1 10 3 10 ar 11 8 9 ar 12 10 9 ar 13 10 13 1 14 12 13 2 15 13 14 am 16 1 15 1 17 1 16 1 18 5 17 1 19 5 18 1 20 6 19 1 21 6 20 1 22 7 21 1 23 8 22 1 24 9 23 1 25 11 24 1 26 11 25 1 27 11 26 1 28 14 27 1 29 14 28 1 @MOLECULE FDBF03373 28 29 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.6160 -1.2460 0.4440 C.3 1 UNK 0.0143 2 N 3.5100 0.1800 0.2680 N.pl3 1 UNK -0.3293 3 C1 2.3680 0.9160 0.5520 C.ar 1 UNK 0.0330 4 C2 2.4230 2.1910 -0.0260 C.ar 1 UNK -0.0249 5 C3 3.7190 2.3520 -0.7530 C.3 1 UNK -0.0102 6 C4 4.2300 0.8970 -0.7820 C.3 1 UNK 0.0162 7 C5 1.4050 3.1160 0.1350 C.ar 1 UNK -0.0568 8 C6 0.2940 2.7440 0.8900 C.ar 1 UNK -0.0614 9 C7 0.2240 1.4700 1.4720 C.ar 1 UNK -0.0600 10 C8 1.2640 0.5500 1.3080 C.ar 1 UNK -0.0404 11 C9 5.0030 -1.7410 0.0510 C.3 1 UNK -0.0139 12 C10 5.1660 -3.2470 0.2190 C.3 1 UNK 0.0456 13 O 6.4890 -3.6090 -0.1540 O.3 1 UNK -0.3950 14 H 3.4362 -1.4865 1.4710 H 1 UNK 0.0464 15 H1 2.8924 -1.7226 -0.1838 H 1 UNK 0.0464 16 H2 3.5693 2.7346 -1.7410 H 1 UNK 0.0329 17 H3 4.3946 3.0454 -0.2973 H 1 UNK 0.0329 18 H4 5.2825 0.8716 -0.5912 H 1 UNK 0.0467 19 H5 4.0632 0.4487 -1.7391 H 1 UNK 0.0467 20 H6 1.4672 4.0536 -0.2917 H 1 UNK 0.0621 21 H7 -0.4826 3.4108 1.0217 H 1 UNK 0.0618 22 H8 -0.6051 1.2084 2.0280 H 1 UNK 0.0618 23 H9 1.2112 -0.3849 1.7418 H 1 UNK 0.0636 24 H10 5.1764 -1.4914 -0.9749 H 1 UNK 0.0302 25 H11 5.7086 -1.2676 0.7013 H 1 UNK 0.0302 26 H12 4.9941 -3.5156 1.2404 H 1 UNK 0.0557 27 H13 4.4604 -3.7604 -0.4002 H 1 UNK 0.0557 28 H14 7.1237 -3.1407 0.4106 H 1 UNK 0.2094 @BOND 1 6 5 1 2 6 2 1 3 5 4 1 4 13 12 1 5 4 7 ar 6 4 3 ar 7 11 12 1 8 11 1 1 9 7 8 ar 10 2 1 1 11 2 3 1 12 3 10 ar 13 8 9 ar 14 10 9 ar 15 1 14 1 16 1 15 1 17 5 16 1 18 5 17 1 19 6 18 1 20 6 19 1 21 7 20 1 22 8 21 1 23 9 22 1 24 10 23 1 25 11 24 1 26 11 25 1 27 12 26 1 28 12 27 1 29 13 28 1 @MOLECULE FDBF03374 28 29 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.8270 3.7100 1.0840 C.3 1 UNK -0.0397 2 C1 3.6160 -1.2460 0.4440 C.3 1 UNK 0.0007 3 N 3.5100 0.1800 0.2680 N.pl3 1 UNK -0.3318 4 C2 2.3680 0.9160 0.5520 C.ar 1 UNK 0.0450 5 C3 2.4230 2.1910 -0.0260 C.ar 1 UNK -0.0239 6 C4 3.7190 2.3520 -0.7530 C.3 1 UNK -0.0101 7 C5 4.2300 0.8970 -0.7820 C.3 1 UNK 0.0159 8 C6 1.4050 3.1160 0.1350 C.ar 1 UNK -0.0538 9 C7 0.2940 2.7440 0.8900 C.ar 1 UNK -0.0494 10 C8 0.2240 1.4700 1.4720 C.ar 1 UNK -0.0449 11 C9 1.2640 0.5500 1.3080 C.ar 1 UNK 0.0580 12 O 0.5990 -1.7080 1.3590 O.2 1 UNK -0.2704 13 C10 1.1210 -0.7470 1.9500 C.2 1 UNK 0.2433 14 N1 1.6050 -0.8840 3.2470 N.am 1 UNK -0.3253 15 H -0.6034 4.6231 0.5730 H 1 UNK 0.0278 16 H1 -0.9514 3.9069 2.1283 H 1 UNK 0.0278 17 H2 -1.7299 3.2925 0.6897 H 1 UNK 0.0278 18 H3 4.5942 -1.5693 0.1550 H 1 UNK 0.0428 19 H4 2.8843 -1.7358 -0.1640 H 1 UNK 0.0428 20 H5 3.4482 -1.4920 1.4717 H 1 UNK 0.0428 21 H6 3.5693 2.7346 -1.7410 H 1 UNK 0.0329 22 H7 4.3946 3.0454 -0.2973 H 1 UNK 0.0329 23 H8 5.2825 0.8716 -0.5912 H 1 UNK 0.0467 24 H9 4.0632 0.4487 -1.7391 H 1 UNK 0.0467 25 H10 1.4672 4.0536 -0.2917 H 1 UNK 0.0623 26 H11 -0.6051 1.2084 2.0280 H 1 UNK 0.0628 27 H12 2.0160 -0.1143 3.7029 H 1 UNK 0.1453 28 H13 1.5365 -1.7507 3.7090 H 1 UNK 0.1453 @BOND 1 7 6 1 2 7 3 1 3 6 5 1 4 5 8 ar 5 5 4 ar 6 8 9 ar 7 3 2 1 8 3 4 1 9 4 11 ar 10 9 1 1 11 9 10 ar 12 11 10 ar 13 11 13 1 14 12 13 2 15 13 14 am 16 1 15 1 17 1 16 1 18 1 17 1 19 2 18 1 20 2 19 1 21 2 20 1 22 6 21 1 23 6 22 1 24 7 23 1 25 7 24 1 26 8 25 1 27 10 26 1 28 14 27 1 29 14 28 1 @MOLECULE FDBF03376 31 32 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.8270 3.7100 1.0840 C.3 1 UNK -0.0279 2 N 3.5100 0.1800 0.2680 N.pl3 1 UNK -0.3427 3 C1 2.3680 0.9160 0.5520 C.ar 1 UNK 0.0426 4 C2 2.4230 2.1910 -0.0260 C.ar 1 UNK -0.0241 5 C3 3.7190 2.3520 -0.7530 C.3 1 UNK -0.0104 6 C4 4.2300 0.8970 -0.7820 C.3 1 UNK 0.0132 7 C5 1.4050 3.1160 0.1350 C.ar 1 UNK -0.0536 8 C6 0.2940 2.7440 0.8900 C.ar 1 UNK -0.0463 9 C7 0.2240 1.4700 1.4720 C.ar 1 UNK -0.0447 10 C8 1.2640 0.5500 1.3080 C.ar 1 UNK 0.0578 11 O 0.5990 -1.7080 1.3590 O.2 1 UNK -0.2704 12 C9 1.1210 -0.7470 1.9500 C.2 1 UNK 0.2433 13 N1 1.6050 -0.8840 3.2470 N.am 1 UNK -0.3253 14 C10 -1.9300 3.6270 0.0030 C.3 1 UNK -0.0519 15 C11 -1.3860 3.8910 -1.4020 C.3 1 UNK -0.0650 16 H -1.2752 3.5170 2.0362 H 1 UNK 0.0313 17 H1 -0.4033 4.6902 1.0162 H 1 UNK 0.0313 18 H2 3.7831 -0.6648 0.6933 H 1 UNK 0.1461 19 H3 3.5693 2.7346 -1.7410 H 1 UNK 0.0329 20 H4 4.3946 3.0454 -0.2973 H 1 UNK 0.0329 21 H5 5.2825 0.8716 -0.5912 H 1 UNK 0.0464 22 H6 4.0632 0.4487 -1.7391 H 1 UNK 0.0464 23 H7 1.4672 4.0536 -0.2917 H 1 UNK 0.0624 24 H8 -0.6051 1.2084 2.0280 H 1 UNK 0.0628 25 H9 2.0160 -0.1143 3.7029 H 1 UNK 0.1453 26 H10 1.5365 -1.7507 3.7090 H 1 UNK 0.1453 27 H11 -2.3621 2.6484 0.0266 H 1 UNK 0.0266 28 H12 -2.6581 4.3806 0.2193 H 1 UNK 0.0266 29 H13 -0.6535 3.1502 -1.6459 H 1 UNK 0.0230 30 H14 -0.9362 4.8614 -1.4338 H 1 UNK 0.0230 31 H15 -2.1878 3.8461 -2.1092 H 1 UNK 0.0230 @BOND 1 15 14 1 2 6 5 1 3 6 2 1 4 5 4 1 5 4 7 ar 6 4 3 ar 7 14 1 1 8 7 8 ar 9 2 3 1 10 3 10 ar 11 8 1 1 12 8 9 ar 13 10 9 ar 14 10 12 1 15 11 12 2 16 12 13 am 17 1 16 1 18 1 17 1 19 2 18 1 20 5 19 1 21 5 20 1 22 6 21 1 23 6 22 1 24 7 23 1 25 9 24 1 26 13 25 1 27 13 26 1 28 14 27 1 29 14 28 1 30 15 29 1 31 15 30 1 32 15 31 1 @MOLECULE FDBF03377 20 20 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.3500 -1.4080 0.6820 C.ar 1 UNK 0.1585 2 C1 -2.5390 -1.9030 -0.3400 C.ar 1 UNK 0.1621 3 C2 -2.8150 -3.1470 -0.9080 C.ar 1 UNK -0.0163 4 C3 -3.9020 -3.8950 -0.4560 C.ar 1 UNK -0.0581 5 C4 -4.7130 -3.4000 0.5660 C.ar 1 UNK -0.0581 6 C5 -4.4370 -2.1560 1.1340 C.ar 1 UNK -0.0165 7 C6 -1.1050 -1.3570 -2.1560 C.3 1 UNK 0.1843 8 O -1.4750 -1.1830 -0.7900 O.3 1 UNK -0.4794 9 O1 -3.0900 -0.1870 1.2480 O.3 1 UNK -0.5033 10 F -1.3510 0.9460 -2.5610 F 1 UNK -0.1671 11 C7 -0.4820 -0.0830 -2.6640 C.3 1 UNK 0.4236 12 F1 -0.1290 -0.1940 -3.9630 F 1 UNK -0.1671 13 F2 0.6220 0.2380 -1.9560 F 1 UNK -0.1671 14 H -2.2146 -3.5139 -1.6629 H 1 UNK 0.0655 15 H1 -4.1065 -4.8146 -0.8774 H 1 UNK 0.0619 16 H2 -5.5166 -3.9539 0.9015 H 1 UNK 0.0619 17 H3 -5.0374 -1.7891 1.8889 H 1 UNK 0.0655 18 H4 -0.3999 -2.1578 -2.2370 H 1 UNK 0.0788 19 H5 -1.9722 -1.5910 -2.7374 H 1 UNK 0.0788 20 H6 -2.3618 0.3219 0.9502 H 1 UNK 0.2923 @BOND 1 12 11 1 2 11 10 1 3 11 7 1 4 11 13 1 5 7 8 1 6 3 4 ar 7 3 2 ar 8 8 2 1 9 4 5 ar 10 2 1 ar 11 5 6 ar 12 1 6 ar 13 1 9 1 14 3 14 1 15 4 15 1 16 5 16 1 17 6 17 1 18 7 18 1 19 7 19 1 20 9 20 1 @MOLECULE FDBF03378 33 34 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.9300 3.6270 0.0030 C.3 1 UNK -0.0232 2 C1 -1.3860 3.8910 -1.4020 C.3 1 UNK -0.0214 3 C2 -0.8270 3.7100 1.0840 C.3 1 UNK 0.0152 4 C3 3.6160 -1.2460 0.4440 C.3 1 UNK 0.0007 5 N -2.5500 2.2990 0.0150 N.4 1 UNK 0.2208 6 N1 3.5100 0.1800 0.2680 N.pl3 1 UNK -0.3324 7 C4 2.3680 0.9160 0.5520 C.ar 1 UNK 0.0327 8 C5 2.4230 2.1910 -0.0260 C.ar 1 UNK -0.0246 9 C6 3.7190 2.3520 -0.7530 C.3 1 UNK -0.0102 10 C7 4.2300 0.8970 -0.7820 C.3 1 UNK 0.0159 11 C8 1.4050 3.1160 0.1350 C.ar 1 UNK -0.0534 12 C9 0.2940 2.7440 0.8900 C.ar 1 UNK -0.0417 13 C10 0.2240 1.4700 1.4720 C.ar 1 UNK -0.0566 14 C11 1.2640 0.5500 1.3080 C.ar 1 UNK -0.0401 15 H -2.6489 4.3838 0.2383 H 1 UNK 0.0850 16 H1 -0.6648 3.1412 -1.6519 H 1 UNK 0.0284 17 H2 -0.9225 4.8550 -1.4297 H 1 UNK 0.0284 18 H3 -2.1902 3.8615 -2.1072 H 1 UNK 0.0284 19 H4 -1.2752 3.5170 2.0362 H 1 UNK 0.0368 20 H5 -0.4033 4.6902 1.0162 H 1 UNK 0.0368 21 H6 4.5942 -1.5693 0.1550 H 1 UNK 0.0428 22 H7 2.8843 -1.7358 -0.1640 H 1 UNK 0.0428 23 H8 3.4482 -1.4920 1.4717 H 1 UNK 0.0428 24 H9 -1.8484 1.5941 -0.2114 H 1 UNK 0.1997 25 H10 -3.2992 2.2673 -0.6764 H 1 UNK 0.1997 26 H11 -2.9339 2.1113 0.9412 H 1 UNK 0.1997 27 H12 3.5693 2.7346 -1.7410 H 1 UNK 0.0329 28 H13 4.3946 3.0454 -0.2973 H 1 UNK 0.0329 29 H14 5.2825 0.8716 -0.5912 H 1 UNK 0.0467 30 H15 4.0632 0.4487 -1.7391 H 1 UNK 0.0467 31 H16 1.4672 4.0536 -0.2917 H 1 UNK 0.0624 32 H17 -0.6051 1.2084 2.0280 H 1 UNK 0.0621 33 H18 1.2112 -0.3849 1.7418 H 1 UNK 0.0636 @BOND 1 2 1 1 2 10 9 1 3 10 6 1 4 9 8 1 5 8 11 ar 6 8 7 ar 7 1 5 1 8 1 3 1 9 11 12 ar 10 6 4 1 11 6 7 1 12 7 14 ar 13 12 3 1 14 12 13 ar 15 14 13 ar 16 1 15 1 17 2 16 1 18 2 17 1 19 2 18 1 20 3 19 1 21 3 20 1 22 4 21 1 23 4 22 1 24 4 23 1 25 5 24 1 26 5 25 1 27 5 26 1 28 9 27 1 29 9 28 1 30 10 29 1 31 10 30 1 32 11 31 1 33 13 32 1 34 14 33 1 @MOLECULE FDBF03379 31 32 0 0 0 SMALL GASTEIGER @ATOM 1 C 5.0030 -1.7410 0.0510 C.3 1 UNK -0.0494 2 C1 -0.8270 3.7100 1.0840 C.3 1 UNK -0.0397 3 C2 3.6160 -1.2460 0.4440 C.3 1 UNK 0.0094 4 N 3.5100 0.1800 0.2680 N.pl3 1 UNK -0.3290 5 C3 2.3680 0.9160 0.5520 C.ar 1 UNK 0.0452 6 C4 2.4230 2.1910 -0.0260 C.ar 1 UNK -0.0239 7 C5 3.7190 2.3520 -0.7530 C.3 1 UNK -0.0101 8 C6 4.2300 0.8970 -0.7820 C.3 1 UNK 0.0162 9 C7 1.4050 3.1160 0.1350 C.ar 1 UNK -0.0538 10 C8 0.2940 2.7440 0.8900 C.ar 1 UNK -0.0494 11 C9 0.2240 1.4700 1.4720 C.ar 1 UNK -0.0449 12 C10 1.2640 0.5500 1.3080 C.ar 1 UNK 0.0580 13 O 0.5990 -1.7080 1.3590 O.2 1 UNK -0.2704 14 C11 1.1210 -0.7470 1.9500 C.2 1 UNK 0.2433 15 N1 1.6050 -0.8840 3.2470 N.am 1 UNK -0.3253 16 H 5.0563 -2.8005 0.1903 H 1 UNK 0.0245 17 H1 5.7390 -1.2633 0.6634 H 1 UNK 0.0245 18 H2 5.1874 -1.5067 -0.9766 H 1 UNK 0.0245 19 H3 -0.6034 4.6231 0.5730 H 1 UNK 0.0278 20 H4 -0.9514 3.9069 2.1283 H 1 UNK 0.0278 21 H5 -1.7299 3.2925 0.6897 H 1 UNK 0.0278 22 H6 3.4362 -1.4865 1.4710 H 1 UNK 0.0461 23 H7 2.8924 -1.7226 -0.1838 H 1 UNK 0.0461 24 H8 3.5693 2.7346 -1.7410 H 1 UNK 0.0329 25 H9 4.3946 3.0454 -0.2973 H 1 UNK 0.0329 26 H10 5.2825 0.8716 -0.5912 H 1 UNK 0.0467 27 H11 4.0632 0.4487 -1.7391 H 1 UNK 0.0467 28 H12 1.4672 4.0536 -0.2917 H 1 UNK 0.0623 29 H13 -0.6051 1.2084 2.0280 H 1 UNK 0.0628 30 H14 2.0160 -0.1143 3.7029 H 1 UNK 0.1453 31 H15 1.5365 -1.7507 3.7090 H 1 UNK 0.1453 @BOND 1 8 7 1 2 8 4 1 3 7 6 1 4 6 9 ar 5 6 5 ar 6 1 3 1 7 9 10 ar 8 4 3 1 9 4 5 1 10 5 12 ar 11 10 2 1 12 10 11 ar 13 12 11 ar 14 12 14 1 15 13 14 2 16 14 15 am 17 1 16 1 18 1 17 1 19 1 18 1 20 2 19 1 21 2 20 1 22 2 21 1 23 3 22 1 24 3 23 1 25 7 24 1 26 7 25 1 27 8 26 1 28 8 27 1 29 9 28 1 30 11 29 1 31 15 30 1 32 15 31 1 @MOLECULE FDBF03380 31 32 0 0 0 SMALL GASTEIGER @ATOM 1 C 5.0030 -1.7410 0.0510 C.3 1 UNK -0.0139 2 C1 -0.8270 3.7100 1.0840 C.3 1 UNK -0.0397 3 C2 3.6160 -1.2460 0.4440 C.3 1 UNK 0.0143 4 N 3.5100 0.1800 0.2680 N.pl3 1 UNK -0.3293 5 C3 2.3680 0.9160 0.5520 C.ar 1 UNK 0.0330 6 C4 2.4230 2.1910 -0.0260 C.ar 1 UNK -0.0246 7 C5 3.7190 2.3520 -0.7530 C.3 1 UNK -0.0101 8 C6 4.2300 0.8970 -0.7820 C.3 1 UNK 0.0162 9 C7 1.4050 3.1160 0.1350 C.ar 1 UNK -0.0538 10 C8 0.2940 2.7440 0.8900 C.ar 1 UNK -0.0501 11 C9 0.2240 1.4700 1.4720 C.ar 1 UNK -0.0571 12 C10 1.2640 0.5500 1.3080 C.ar 1 UNK -0.0401 13 C11 5.1660 -3.2470 0.2190 C.3 1 UNK 0.0456 14 O 6.4890 -3.6090 -0.1540 O.3 1 UNK -0.3950 15 H 5.1764 -1.4914 -0.9749 H 1 UNK 0.0302 16 H1 5.7086 -1.2676 0.7013 H 1 UNK 0.0302 17 H2 -0.6034 4.6231 0.5730 H 1 UNK 0.0278 18 H3 -0.9514 3.9069 2.1283 H 1 UNK 0.0278 19 H4 -1.7299 3.2925 0.6897 H 1 UNK 0.0278 20 H5 3.4362 -1.4865 1.4710 H 1 UNK 0.0464 21 H6 2.8924 -1.7226 -0.1838 H 1 UNK 0.0464 22 H7 3.5693 2.7346 -1.7410 H 1 UNK 0.0329 23 H8 4.3946 3.0454 -0.2973 H 1 UNK 0.0329 24 H9 5.2825 0.8716 -0.5912 H 1 UNK 0.0467 25 H10 4.0632 0.4487 -1.7391 H 1 UNK 0.0467 26 H11 1.4672 4.0536 -0.2917 H 1 UNK 0.0623 27 H12 -0.6051 1.2084 2.0280 H 1 UNK 0.0621 28 H13 1.2112 -0.3849 1.7418 H 1 UNK 0.0636 29 H14 4.9941 -3.5156 1.2404 H 1 UNK 0.0557 30 H15 4.4604 -3.7604 -0.4002 H 1 UNK 0.0557 31 H16 7.1237 -3.1407 0.4106 H 1 UNK 0.2094 @BOND 1 8 7 1 2 8 4 1 3 7 6 1 4 14 13 1 5 6 9 ar 6 6 5 ar 7 1 13 1 8 1 3 1 9 9 10 ar 10 4 3 1 11 4 5 1 12 5 12 ar 13 10 2 1 14 10 11 ar 15 12 11 ar 16 1 15 1 17 1 16 1 18 2 17 1 19 2 18 1 20 2 19 1 21 3 20 1 22 3 21 1 23 7 22 1 24 7 23 1 25 8 24 1 26 8 25 1 27 9 26 1 28 11 27 1 29 12 28 1 30 13 29 1 31 13 30 1 32 14 31 1 @MOLECULE FDBF03381 34 35 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.9300 3.6270 0.0030 C.3 1 UNK -0.0519 2 C1 -1.3860 3.8910 -1.4020 C.3 1 UNK -0.0650 3 C2 -0.8270 3.7100 1.0840 C.3 1 UNK -0.0279 4 C3 3.6160 -1.2460 0.4440 C.3 1 UNK 0.0007 5 N 3.5100 0.1800 0.2680 N.pl3 1 UNK -0.3318 6 C4 2.3680 0.9160 0.5520 C.ar 1 UNK 0.0450 7 C5 2.4230 2.1910 -0.0260 C.ar 1 UNK -0.0239 8 C6 3.7190 2.3520 -0.7530 C.3 1 UNK -0.0101 9 C7 4.2300 0.8970 -0.7820 C.3 1 UNK 0.0159 10 C8 1.4050 3.1160 0.1350 C.ar 1 UNK -0.0535 11 C9 0.2940 2.7440 0.8900 C.ar 1 UNK -0.0463 12 C10 0.2240 1.4700 1.4720 C.ar 1 UNK -0.0446 13 C11 1.2640 0.5500 1.3080 C.ar 1 UNK 0.0580 14 O 0.5990 -1.7080 1.3590 O.2 1 UNK -0.2704 15 C12 1.1210 -0.7470 1.9500 C.2 1 UNK 0.2433 16 N1 1.6050 -0.8840 3.2470 N.am 1 UNK -0.3253 17 H -2.3621 2.6484 0.0266 H 1 UNK 0.0266 18 H1 -2.6581 4.3806 0.2193 H 1 UNK 0.0266 19 H2 -0.6535 3.1502 -1.6459 H 1 UNK 0.0230 20 H3 -0.9362 4.8614 -1.4338 H 1 UNK 0.0230 21 H4 -2.1878 3.8461 -2.1092 H 1 UNK 0.0230 22 H5 -1.2752 3.5170 2.0362 H 1 UNK 0.0313 23 H6 -0.4033 4.6902 1.0162 H 1 UNK 0.0313 24 H7 4.5942 -1.5693 0.1550 H 1 UNK 0.0428 25 H8 2.8843 -1.7358 -0.1640 H 1 UNK 0.0428 26 H9 3.4482 -1.4920 1.4717 H 1 UNK 0.0428 27 H10 3.5693 2.7346 -1.7410 H 1 UNK 0.0329 28 H11 4.3946 3.0454 -0.2973 H 1 UNK 0.0329 29 H12 5.2825 0.8716 -0.5912 H 1 UNK 0.0467 30 H13 4.0632 0.4487 -1.7391 H 1 UNK 0.0467 31 H14 1.4672 4.0536 -0.2917 H 1 UNK 0.0624 32 H15 -0.6051 1.2084 2.0280 H 1 UNK 0.0628 33 H16 2.0160 -0.1143 3.7029 H 1 UNK 0.1453 34 H17 1.5365 -1.7507 3.7090 H 1 UNK 0.1453 @BOND 1 2 1 1 2 9 8 1 3 9 5 1 4 8 7 1 5 7 10 ar 6 7 6 ar 7 1 3 1 8 10 11 ar 9 5 4 1 10 5 6 1 11 6 13 ar 12 11 3 1 13 11 12 ar 14 13 12 ar 15 13 15 1 16 14 15 2 17 15 16 am 18 1 17 1 19 1 18 1 20 2 19 1 21 2 20 1 22 2 21 1 23 3 22 1 24 3 23 1 25 4 24 1 26 4 25 1 27 4 26 1 28 8 27 1 29 8 28 1 30 9 29 1 31 9 30 1 32 10 31 1 33 12 32 1 34 16 33 1 35 16 34 1 @MOLECULE FDBF03383 36 37 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.9300 3.6270 0.0030 C.3 1 UNK -0.0217 2 C1 -1.3860 3.8910 -1.4020 C.3 1 UNK -0.0213 3 C2 -0.8270 3.7100 1.0840 C.3 1 UNK 0.0152 4 C3 3.6160 -1.2460 0.4440 C.3 1 UNK 0.0007 5 N -2.5500 2.2990 0.0150 N.4 1 UNK 0.2270 6 N1 3.5100 0.1800 0.2680 N.pl3 1 UNK -0.3324 7 C4 2.3680 0.9160 0.5520 C.ar 1 UNK 0.0327 8 C5 2.4230 2.1910 -0.0260 C.ar 1 UNK -0.0246 9 C6 3.7190 2.3520 -0.7530 C.3 1 UNK -0.0102 10 C7 4.2300 0.8970 -0.7820 C.3 1 UNK 0.0159 11 C8 1.4050 3.1160 0.1350 C.ar 1 UNK -0.0534 12 C9 0.2940 2.7440 0.8900 C.ar 1 UNK -0.0417 13 C10 0.2240 1.4700 1.4720 C.ar 1 UNK -0.0566 14 C11 1.2640 0.5500 1.3080 C.ar 1 UNK -0.0401 15 C12 -3.4660 2.1720 1.1370 C.3 1 UNK -0.0446 16 H -2.6489 4.3838 0.2383 H 1 UNK 0.0851 17 H1 -0.6648 3.1412 -1.6519 H 1 UNK 0.0284 18 H2 -0.9225 4.8550 -1.4297 H 1 UNK 0.0284 19 H3 -2.1902 3.8615 -2.1072 H 1 UNK 0.0284 20 H4 -1.2752 3.5170 2.0362 H 1 UNK 0.0368 21 H5 -0.4033 4.6902 1.0162 H 1 UNK 0.0368 22 H6 4.5942 -1.5693 0.1550 H 1 UNK 0.0428 23 H7 2.8843 -1.7358 -0.1640 H 1 UNK 0.0428 24 H8 3.4482 -1.4920 1.4717 H 1 UNK 0.0428 25 H9 -1.8215 1.5896 0.0951 H 1 UNK 0.2013 26 H10 -3.0723 2.1721 -0.8519 H 1 UNK 0.2013 27 H11 3.5693 2.7346 -1.7410 H 1 UNK 0.0329 28 H12 4.3946 3.0454 -0.2973 H 1 UNK 0.0329 29 H13 5.2825 0.8716 -0.5912 H 1 UNK 0.0467 30 H14 4.0632 0.4487 -1.7391 H 1 UNK 0.0467 31 H15 1.4672 4.0536 -0.2917 H 1 UNK 0.0624 32 H16 -0.6051 1.2084 2.0280 H 1 UNK 0.0621 33 H17 1.2112 -0.3849 1.7418 H 1 UNK 0.0636 34 H18 -2.9286 2.3035 2.0528 H 1 UNK 0.0777 35 H19 -3.9146 1.2007 1.1230 H 1 UNK 0.0777 36 H20 -4.2289 2.9184 1.0609 H 1 UNK 0.0777 @BOND 1 2 1 1 2 10 9 1 3 10 6 1 4 9 8 1 5 8 11 ar 6 8 7 ar 7 1 5 1 8 1 3 1 9 5 15 1 10 11 12 ar 11 6 4 1 12 6 7 1 13 7 14 ar 14 12 3 1 15 12 13 ar 16 14 13 ar 17 1 16 1 18 2 17 1 19 2 18 1 20 2 19 1 21 3 20 1 22 3 21 1 23 4 22 1 24 4 23 1 25 4 24 1 26 5 25 1 27 5 26 1 28 9 27 1 29 9 28 1 30 10 29 1 31 10 30 1 32 11 31 1 33 13 32 1 34 14 33 1 35 15 34 1 36 15 35 1 37 15 36 1 @MOLECULE FDBF03384 36 37 0 0 0 SMALL GASTEIGER @ATOM 1 C 5.0030 -1.7410 0.0510 C.3 1 UNK -0.0494 2 C1 -1.9300 3.6270 0.0030 C.3 1 UNK -0.0232 3 C2 -1.3860 3.8910 -1.4020 C.3 1 UNK -0.0214 4 C3 -0.8270 3.7100 1.0840 C.3 1 UNK 0.0152 5 C4 3.6160 -1.2460 0.4440 C.3 1 UNK 0.0094 6 N -2.5500 2.2990 0.0150 N.4 1 UNK 0.2208 7 N1 3.5100 0.1800 0.2680 N.pl3 1 UNK -0.3296 8 C5 2.3680 0.9160 0.5520 C.ar 1 UNK 0.0330 9 C6 2.4230 2.1910 -0.0260 C.ar 1 UNK -0.0246 10 C7 3.7190 2.3520 -0.7530 C.3 1 UNK -0.0101 11 C8 4.2300 0.8970 -0.7820 C.3 1 UNK 0.0162 12 C9 1.4050 3.1160 0.1350 C.ar 1 UNK -0.0534 13 C10 0.2940 2.7440 0.8900 C.ar 1 UNK -0.0417 14 C11 0.2240 1.4700 1.4720 C.ar 1 UNK -0.0566 15 C12 1.2640 0.5500 1.3080 C.ar 1 UNK -0.0401 16 H 5.0563 -2.8005 0.1903 H 1 UNK 0.0245 17 H1 5.7390 -1.2633 0.6634 H 1 UNK 0.0245 18 H2 5.1874 -1.5067 -0.9766 H 1 UNK 0.0245 19 H3 -2.6489 4.3838 0.2383 H 1 UNK 0.0850 20 H4 -0.6648 3.1412 -1.6519 H 1 UNK 0.0284 21 H5 -0.9225 4.8550 -1.4297 H 1 UNK 0.0284 22 H6 -2.1902 3.8615 -2.1072 H 1 UNK 0.0284 23 H7 -1.2752 3.5170 2.0362 H 1 UNK 0.0368 24 H8 -0.4033 4.6902 1.0162 H 1 UNK 0.0368 25 H9 3.4362 -1.4865 1.4710 H 1 UNK 0.0461 26 H10 2.8924 -1.7226 -0.1838 H 1 UNK 0.0461 27 H11 -1.8484 1.5941 -0.2114 H 1 UNK 0.1997 28 H12 -3.2992 2.2673 -0.6764 H 1 UNK 0.1997 29 H13 -2.9339 2.1113 0.9412 H 1 UNK 0.1997 30 H14 3.5693 2.7346 -1.7410 H 1 UNK 0.0329 31 H15 4.3946 3.0454 -0.2973 H 1 UNK 0.0329 32 H16 5.2825 0.8716 -0.5912 H 1 UNK 0.0467 33 H17 4.0632 0.4487 -1.7391 H 1 UNK 0.0467 34 H18 1.4672 4.0536 -0.2917 H 1 UNK 0.0624 35 H19 -0.6051 1.2084 2.0280 H 1 UNK 0.0621 36 H20 1.2112 -0.3849 1.7418 H 1 UNK 0.0636 @BOND 1 3 2 1 2 11 10 1 3 11 7 1 4 10 9 1 5 9 12 ar 6 9 8 ar 7 2 6 1 8 2 4 1 9 1 5 1 10 12 13 ar 11 7 5 1 12 7 8 1 13 8 15 ar 14 13 4 1 15 13 14 ar 16 15 14 ar 17 1 16 1 18 1 17 1 19 1 18 1 20 2 19 1 21 3 20 1 22 3 21 1 23 3 22 1 24 4 23 1 25 4 24 1 26 5 25 1 27 5 26 1 28 6 27 1 29 6 28 1 30 6 29 1 31 10 30 1 32 10 31 1 33 11 32 1 34 11 33 1 35 12 34 1 36 14 35 1 37 15 36 1 @MOLECULE FDBF03385 18 19 0 0 0 SMALL GASTEIGER @ATOM 1 N 3.5100 0.1800 0.2680 N.pl3 1 UNK -0.3433 2 C 2.3680 0.9160 0.5520 C.ar 1 UNK 0.0304 3 C1 2.4230 2.1910 -0.0260 C.ar 1 UNK -0.0251 4 C2 3.7190 2.3520 -0.7530 C.3 1 UNK -0.0104 5 C3 4.2300 0.8970 -0.7820 C.3 1 UNK 0.0132 6 C4 1.4050 3.1160 0.1350 C.ar 1 UNK -0.0568 7 C5 0.2940 2.7440 0.8900 C.ar 1 UNK -0.0614 8 C6 0.2240 1.4700 1.4720 C.ar 1 UNK -0.0600 9 C7 1.2640 0.5500 1.3080 C.ar 1 UNK -0.0406 10 H 3.7831 -0.6648 0.6933 H 1 UNK 0.1461 11 H1 4.3903 2.9927 -0.2203 H 1 UNK 0.0329 12 H2 3.6274 2.8043 -1.7184 H 1 UNK 0.0329 13 H3 4.0296 0.4544 -1.7353 H 1 UNK 0.0464 14 H4 5.2871 0.8563 -0.6215 H 1 UNK 0.0464 15 H5 1.4672 4.0536 -0.2917 H 1 UNK 0.0621 16 H6 -0.4826 3.4108 1.0217 H 1 UNK 0.0618 17 H7 -0.6051 1.2084 2.0280 H 1 UNK 0.0618 18 H8 1.2112 -0.3849 1.7418 H 1 UNK 0.0636 @BOND 1 1 2 1 2 1 5 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 1 10 1 12 4 11 1 13 4 12 1 14 5 13 1 15 5 14 1 16 6 15 1 17 7 16 1 18 8 17 1 19 9 18 1 @MOLECULE FDBF03386 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 O -1.8690 1.6120 -1.9650 O.2 1 UNK -0.3007 2 C -1.7900 1.6380 -0.7420 C.2 1 UNK 0.1234 3 C1 -1.7570 2.9550 -0.0350 C.3 1 UNK 0.0145 4 C2 -2.8520 3.9280 -0.3030 C.3 1 UNK -0.0432 5 C3 -2.7780 3.2180 1.0170 C.3 1 UNK -0.0432 6 H -1.7466 0.7580 -0.2047 H 1 UNK 0.1029 7 H1 -0.6884 2.9927 -0.0746 H 1 UNK 0.0374 8 H2 -3.6266 3.6842 -0.9997 H 1 UNK 0.0272 9 H3 -2.8979 4.9515 -0.6117 H 1 UNK 0.0272 10 H4 -3.4997 2.4672 1.2627 H 1 UNK 0.0272 11 H5 -2.7490 3.5241 2.0419 H 1 UNK 0.0272 @BOND 1 1 2 2 2 2 3 1 3 4 3 1 4 4 5 1 5 3 5 1 6 2 6 1 7 3 7 1 8 4 8 1 9 4 9 1 10 5 10 1 11 5 11 1 @MOLECULE FDBF03387 15 15 0 0 0 SMALL GASTEIGER @ATOM 1 F -3.5380 -0.1770 2.2460 F 1 UNK -0.2052 2 C -3.7840 -0.7190 1.0450 C.ar 1 UNK 0.1263 3 C1 -2.9490 -0.4810 -0.0330 C.ar 1 UNK -0.0153 4 C2 -3.1950 -1.0380 -1.2760 C.ar 1 UNK -0.0561 5 C3 -4.3110 -1.8570 -1.4470 C.ar 1 UNK -0.0613 6 C4 -5.1630 -2.1070 -0.3710 C.ar 1 UNK -0.0590 7 C5 -4.9000 -1.5380 0.8750 C.ar 1 UNK -0.0262 8 C6 -1.7370 0.4070 0.1480 C.3 1 UNK -0.0370 9 H -2.5599 -0.8495 -2.0673 H 1 UNK 0.0621 10 H1 -4.5063 -2.2777 -2.3689 H 1 UNK 0.0618 11 H2 -5.9885 -2.7134 -0.4970 H 1 UNK 0.0618 12 H3 -5.5308 -1.7229 1.6706 H 1 UNK 0.0646 13 H4 -1.2081 0.4819 -0.7791 H 1 UNK 0.0278 14 H5 -1.0941 -0.0143 0.8924 H 1 UNK 0.0278 15 H6 -2.0519 1.3813 0.4587 H 1 UNK 0.0278 @BOND 1 5 4 ar 2 5 6 ar 3 4 3 ar 4 6 7 ar 5 3 8 1 6 3 2 ar 7 7 2 ar 8 2 1 1 9 4 9 1 10 5 10 1 11 6 11 1 12 7 12 1 13 8 13 1 14 8 14 1 15 8 15 1 @MOLECULE FDBF03388 14 14 0 0 0 SMALL GASTEIGER @ATOM 1 O -1.8690 1.6120 -1.9650 O.2 1 UNK -0.2974 2 C -1.7900 1.6380 -0.7420 C.2 1 UNK 0.1334 3 C1 -1.7570 2.9550 -0.0350 C.3 1 UNK 0.0173 4 C2 -2.8520 3.9280 -0.3030 C.3 1 UNK -0.0429 5 C3 -2.7780 3.2180 1.0170 C.3 1 UNK -0.0429 6 C4 -1.7370 0.4070 0.1480 C.3 1 UNK -0.0058 7 H -0.6884 2.9927 -0.0746 H 1 UNK 0.0377 8 H1 -3.6266 3.6842 -0.9997 H 1 UNK 0.0272 9 H2 -2.8979 4.9515 -0.6117 H 1 UNK 0.0272 10 H3 -3.4997 2.4672 1.2627 H 1 UNK 0.0272 11 H4 -2.7490 3.5241 2.0419 H 1 UNK 0.0272 12 H5 -1.7663 -0.4736 -0.4591 H 1 UNK 0.0306 13 H6 -2.5760 0.4105 0.8120 H 1 UNK 0.0306 14 H7 -0.8313 0.4175 0.7177 H 1 UNK 0.0306 @BOND 1 1 2 2 2 2 3 1 3 2 6 1 4 4 3 1 5 4 5 1 6 3 5 1 7 3 7 1 8 4 8 1 9 4 9 1 10 5 10 1 11 5 11 1 12 6 12 1 13 6 13 1 14 6 14 1 @MOLECULE FDBF03389 17 17 0 0 0 SMALL GASTEIGER @ATOM 1 O -1.8690 1.6120 -1.9650 O.2 1 UNK -0.3007 2 C -1.7900 1.6380 -0.7420 C.2 1 UNK 0.1247 3 F -3.5380 -0.1770 2.2460 F 1 UNK -0.2052 4 C1 -3.7840 -0.7190 1.0450 C.ar 1 UNK 0.1269 5 C2 -2.9490 -0.4810 -0.0330 C.ar 1 UNK -0.0054 6 C3 -3.1950 -1.0380 -1.2760 C.ar 1 UNK -0.0555 7 C4 -4.3110 -1.8570 -1.4470 C.ar 1 UNK -0.0613 8 C5 -5.1630 -2.1070 -0.3710 C.ar 1 UNK -0.0590 9 C6 -4.9000 -1.5380 0.8750 C.ar 1 UNK -0.0262 10 C7 -1.7370 0.4070 0.1480 C.3 1 UNK 0.0307 11 H -1.7571 2.5621 -0.2837 H 1 UNK 0.1030 12 H1 -2.5599 -0.8495 -2.0673 H 1 UNK 0.0621 13 H2 -4.5063 -2.2777 -2.3689 H 1 UNK 0.0618 14 H3 -5.9885 -2.7134 -0.4970 H 1 UNK 0.0618 15 H4 -5.5308 -1.7229 1.6706 H 1 UNK 0.0646 16 H5 -1.6899 0.7219 1.1695 H 1 UNK 0.0388 17 H6 -0.8710 -0.1590 -0.1250 H 1 UNK 0.0388 @BOND 1 1 2 2 2 7 6 ar 3 7 8 ar 4 6 5 ar 5 2 10 1 6 8 9 ar 7 5 10 1 8 5 4 ar 9 9 4 ar 10 4 3 1 11 2 11 1 12 6 12 1 13 7 13 1 14 8 14 1 15 9 15 1 16 10 16 1 17 10 17 1 @MOLECULE FDBF03390 25 26 0 0 0 SMALL GASTEIGER @ATOM 1 C 11.8470 6.3150 -0.0660 C.ar 1 UNK 0.0236 2 C1 10.6180 6.9730 0.0440 C.ar 1 UNK -0.0505 3 C2 9.4280 6.2490 0.1480 C.ar 1 UNK -0.0610 4 C3 9.4630 4.8540 0.1420 C.ar 1 UNK -0.0583 5 C4 10.6860 4.1870 0.0210 C.ar 1 UNK -0.0196 6 C5 11.8740 4.9150 -0.0890 C.ar 1 UNK 0.1245 7 O 13.0810 4.2360 -0.2240 O.3 1 UNK -0.5062 8 C6 14.1590 9.2500 -0.6510 C.ar 1 UNK -0.0606 9 C7 13.0050 8.4670 -0.5600 C.ar 1 UNK -0.0539 10 C8 13.0840 7.1310 -0.1570 C.ar 1 UNK -0.0138 11 C9 14.3330 6.5880 0.1580 C.ar 1 UNK -0.0451 12 C10 15.4930 7.3630 0.0680 C.ar 1 UNK -0.0021 13 C11 15.4030 8.6970 -0.3380 C.ar 1 UNK -0.0529 14 C12 16.8360 6.7590 0.4070 C.2 1 UNK 0.0717 15 O1 17.8670 7.4790 0.3190 O.co2 1 UNK -0.5446 16 O2 16.8860 5.5520 0.7680 O.co2 1 UNK -0.5446 17 H 10.5899 8.0046 0.0484 H 1 UNK 0.0625 18 H1 8.5261 6.7440 0.2290 H 1 UNK 0.0618 19 H2 8.5870 4.3151 0.2268 H 1 UNK 0.0619 20 H3 10.7115 3.1553 0.0129 H 1 UNK 0.0654 21 H4 13.8825 4.7155 -0.2984 H 1 UNK 0.2922 22 H5 14.0922 10.2357 -0.9491 H 1 UNK 0.0618 23 H6 12.0875 8.8784 -0.7921 H 1 UNK 0.0624 24 H7 14.3995 5.6036 0.4605 H 1 UNK 0.0630 25 H8 16.2559 9.2739 -0.4066 H 1 UNK 0.0624 @BOND 1 8 9 ar 2 8 13 ar 3 9 10 ar 4 13 12 ar 5 7 6 1 6 10 1 1 7 10 11 ar 8 6 1 ar 9 6 5 ar 10 1 2 ar 11 5 4 ar 12 2 3 ar 13 12 11 ar 14 12 14 1 15 4 3 ar 16 15 14 ar 17 14 16 ar 18 2 17 1 19 3 18 1 20 4 19 1 21 5 20 1 22 7 21 1 23 8 22 1 24 9 23 1 25 11 24 1 26 13 25 1 @MOLECULE FDBF03393 19 19 0 0 0 SMALL GASTEIGER @ATOM 1 C -4.7180 -0.8140 -0.9860 C.3 1 UNK -0.0216 2 S -0.3640 0.4060 1.3160 S.3 1 UNK -0.1694 3 N -2.3770 -1.3100 -1.6700 N.4 1 UNK 0.2298 4 C1 -3.3840 -1.4420 -0.6050 C.3 1 UNK -0.0243 5 C2 -2.7720 -0.8110 0.6490 C.3 1 UNK 0.0065 6 C3 -1.2840 -0.8100 0.3410 C.3 1 UNK 0.0472 7 C4 -1.2710 -0.5030 -1.1460 C.3 1 UNK -0.0214 8 H -5.0986 -1.2909 -1.8650 H 1 UNK 0.0284 9 H1 -4.5791 0.2294 -1.1780 H 1 UNK 0.0284 10 H2 -5.4136 -0.9393 -0.1827 H 1 UNK 0.0284 11 H3 0.9542 0.3477 0.9864 H 1 UNK 0.1021 12 H4 -2.0354 -2.2323 -1.9404 H 1 UNK 0.2016 13 H5 -2.7848 -0.8636 -2.4915 H 1 UNK 0.2016 14 H6 -3.6181 -2.4714 -0.4304 H 1 UNK 0.0848 15 H7 -2.9843 -1.3985 1.5177 H 1 UNK 0.0332 16 H8 -3.1588 0.1637 0.8618 H 1 UNK 0.0332 17 H9 -0.7973 -1.7294 0.5914 H 1 UNK 0.0464 18 H10 -1.4397 0.5386 -1.3233 H 1 UNK 0.0825 19 H11 -0.3336 -0.7278 -1.6105 H 1 UNK 0.0825 @BOND 1 3 7 1 2 3 4 1 3 7 6 1 4 1 4 1 5 4 5 1 6 6 5 1 7 6 2 1 8 1 8 1 9 1 9 1 10 1 10 1 11 2 11 1 12 3 12 1 13 3 13 1 14 4 14 1 15 5 15 1 16 5 16 1 17 6 17 1 18 7 18 1 19 7 19 1 @MOLECULE FDBF03394 19 19 0 0 0 SMALL GASTEIGER @ATOM 1 O -4.2220 -1.0670 -1.5080 O.2 1 UNK -0.2792 2 C -4.5070 -0.2670 -0.6240 C.2 1 UNK 0.2041 3 N -3.6210 0.5610 0.0790 N.am 1 UNK -0.2881 4 C1 0.5260 0.8550 -0.3660 C.ar 1 UNK -0.0587 5 C2 -0.1280 1.6460 0.5760 C.ar 1 UNK -0.0487 6 C3 -1.5120 1.5470 0.7240 C.ar 1 UNK -0.0376 7 C4 -2.2370 0.6580 -0.0690 C.ar 1 UNK 0.0334 8 C5 -1.5790 -0.1330 -1.0110 C.ar 1 UNK -0.0405 9 C6 -0.1950 -0.0340 -1.1590 C.ar 1 UNK -0.0598 10 C7 0.6240 2.6060 1.4380 C.3 1 UNK -0.0397 11 H -5.5048 -0.1956 -0.3705 H 1 UNK 0.1255 12 H1 -4.0246 1.1456 0.7606 H 1 UNK 0.1545 13 H2 1.5494 0.9282 -0.4766 H 1 UNK 0.0620 14 H3 -1.9993 2.1320 1.4207 H 1 UNK 0.0639 15 H4 -2.1154 -0.7909 -1.5980 H 1 UNK 0.0636 16 H5 0.2935 -0.6187 -1.8551 H 1 UNK 0.0618 17 H6 1.6660 2.5585 1.1997 H 1 UNK 0.0278 18 H7 0.4813 2.3488 2.4668 H 1 UNK 0.0278 19 H8 0.2634 3.5985 1.2651 H 1 UNK 0.0278 @BOND 1 1 2 2 2 9 8 ar 3 9 4 ar 4 8 7 ar 5 2 3 am 6 4 5 ar 7 7 3 1 8 7 6 ar 9 5 6 ar 10 5 10 1 11 2 11 1 12 3 12 1 13 4 13 1 14 6 14 1 15 8 15 1 16 9 16 1 17 10 17 1 18 10 18 1 19 10 19 1 @MOLECULE FDBF03395 19 19 0 0 0 SMALL GASTEIGER @ATOM 1 O -4.2220 -1.0670 -1.5080 O.2 1 UNK -0.2704 2 C -4.5070 -0.2670 -0.6240 C.2 1 UNK 0.2418 3 N -3.6210 0.5610 0.0790 N.am 1 UNK -0.3253 4 C1 -5.9400 -0.1210 -0.2570 C.ar 1 UNK 0.0394 5 C2 -6.4790 -0.8980 0.7480 C.ar 1 UNK -0.0384 6 C3 -7.8260 -0.7410 1.0740 C.ar 1 UNK -0.0581 7 C4 -8.6060 0.1890 0.3870 C.ar 1 UNK -0.0615 8 C5 -8.0390 0.9620 -0.6260 C.ar 1 UNK -0.0610 9 C6 -6.6910 0.8060 -0.9520 C.ar 1 UNK -0.0494 10 C7 -5.6660 -1.9010 1.5000 C.3 1 UNK -0.0390 11 H -2.6555 0.5210 -0.1092 H 1 UNK 0.1453 12 H1 -3.9642 1.1826 0.7610 H 1 UNK 0.1453 13 H2 -8.2455 -1.3130 1.8236 H 1 UNK 0.0620 14 H3 -9.6027 0.3052 0.6282 H 1 UNK 0.0618 15 H4 -8.6165 1.6496 -1.1347 H 1 UNK 0.0618 16 H5 -6.2628 1.3739 -1.6998 H 1 UNK 0.0625 17 H6 -4.6621 -1.8962 1.1298 H 1 UNK 0.0278 18 H7 -6.0900 -2.8746 1.3685 H 1 UNK 0.0278 19 H8 -5.6637 -1.6505 2.5403 H 1 UNK 0.0278 @BOND 1 1 2 2 2 9 8 ar 3 9 4 ar 4 8 7 ar 5 2 4 1 6 2 3 am 7 4 5 ar 8 7 6 ar 9 5 6 ar 10 5 10 1 11 3 11 1 12 3 12 1 13 6 13 1 14 7 14 1 15 8 15 1 16 9 16 1 17 10 17 1 18 10 18 1 19 10 19 1 @MOLECULE FDBF03396 27 28 0 0 0 SMALL GASTEIGER @ATOM 1 Cl 8.7070 0.7850 0.1750 Cl 1 UNK -0.0835 2 C 6.9980 0.5780 0.1610 C.ar 1 UNK 0.0414 3 C1 6.4500 -0.6920 -0.0110 C.ar 1 UNK -0.0360 4 C2 5.0550 -0.8930 -0.0200 C.ar 1 UNK 0.0036 5 C3 4.5450 -2.2770 -0.3690 C.3 1 UNK 0.0820 6 C4 3.6340 -2.9200 0.6740 C.3 1 UNK -0.0212 7 C5 2.2430 -2.2990 0.7640 C.3 1 UNK -0.0341 8 C6 2.2830 -0.8550 1.2390 C.3 1 UNK 0.0196 9 N 2.7890 0.0900 0.2280 N.am 1 UNK -0.2736 10 C7 4.2130 0.2230 0.1600 C.ar 1 UNK 0.0417 11 C8 4.7800 1.5030 0.3090 C.ar 1 UNK -0.0386 12 C9 6.1630 1.6770 0.3130 C.ar 1 UNK -0.0416 13 C10 1.9800 0.9390 -0.5440 C.2 1 UNK 0.2067 14 O 2.3650 1.7400 -1.3950 O.2 1 UNK -0.2790 15 O1 3.8930 -2.2670 -1.6400 O.3 1 UNK -0.3871 16 H 7.0783 -1.5014 -0.1342 H 1 UNK 0.0636 17 H1 5.4228 -2.8882 -0.3979 H 1 UNK 0.0644 18 H2 4.1040 -2.8285 1.6309 H 1 UNK 0.0294 19 H3 3.4955 -3.9374 0.3731 H 1 UNK 0.0294 20 H4 1.6551 -2.8708 1.4513 H 1 UNK 0.0281 21 H5 1.8173 -2.3081 -0.2176 H 1 UNK 0.0281 22 H6 2.9171 -0.8003 2.0991 H 1 UNK 0.0468 23 H7 1.2745 -0.5699 1.4548 H 1 UNK 0.0468 24 H8 4.1634 2.3235 0.4167 H 1 UNK 0.0637 25 H9 6.5653 2.6203 0.4286 H 1 UNK 0.0633 26 H10 0.9622 0.8860 -0.3817 H 1 UNK 0.1257 27 H11 3.1013 -1.7085 -1.5929 H 1 UNK 0.2102 @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 6 1 9 6 7 1 10 7 8 1 11 8 9 1 12 9 10 1 13 9 13 am 14 10 11 ar 15 11 12 ar 16 13 14 2 17 3 16 1 18 5 17 1 19 6 18 1 20 6 19 1 21 7 20 1 22 7 21 1 23 8 22 1 24 8 23 1 25 11 24 1 26 12 25 1 27 13 26 1 28 15 27 1 @MOLECULE FDBF03397 16 16 0 0 0 SMALL GASTEIGER @ATOM 1 N 2.6810 -0.8240 -0.0560 N.ar 1 UNK -0.2840 2 N1 3.7810 -1.5920 -0.1620 N.ar 1 UNK -0.1816 3 C 4.7780 -0.7040 -0.1320 C.ar 1 UNK 0.0613 4 C1 4.3210 0.6220 -0.0090 C.ar 1 UNK 0.0738 5 C2 2.9530 0.5110 0.0390 C.ar 1 UNK 0.0344 6 O 4.5980 2.9460 -0.2910 O.2 1 UNK -0.2701 7 C3 5.0690 1.8400 0.0580 C.2 1 UNK 0.2468 8 N2 6.3770 1.7590 0.5690 N.am 1 UNK -0.3143 9 C4 7.2460 2.9030 0.7260 C.3 1 UNK 0.0004 10 H 1.7670 -1.1898 -0.0477 H 1 UNK 0.1882 11 H1 5.7754 -0.9618 -0.1924 H 1 UNK 0.0855 12 H2 2.2700 1.2795 0.1286 H 1 UNK 0.0831 13 H3 6.7191 0.8748 0.8342 H 1 UNK 0.1487 14 H4 6.7372 3.7851 0.3976 H 1 UNK 0.0426 15 H5 8.1302 2.7623 0.1401 H 1 UNK 0.0426 16 H6 7.5140 3.0086 1.7565 H 1 UNK 0.0426 @BOND 1 6 7 2 2 2 3 ar 3 2 1 ar 4 3 4 ar 5 1 5 ar 6 4 5 ar 7 4 7 1 8 7 8 am 9 8 9 1 10 1 10 1 11 3 11 1 12 5 12 1 13 8 13 1 14 9 14 1 15 9 15 1 16 9 16 1 @MOLECULE FDBF03398 16 15 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.5570 1.2600 0.9090 C.3 1 UNK 0.0555 2 C1 -1.8060 -0.1720 0.4470 C.3 1 UNK 0.0471 3 O -0.5020 -0.6060 -1.5510 O.2 1 UNK -0.2760 4 C2 -0.6220 -0.7330 -0.3350 C.2 1 UNK 0.2127 5 N 0.3030 -1.3530 0.4930 N.am 1 UNK -0.3293 6 O1 -1.3290 2.1070 -0.2120 O.3 1 UNK -0.3825 7 C3 -1.1290 3.4550 0.1880 C.3 1 UNK 0.0365 8 H -2.4118 1.6107 1.4486 H 1 UNK 0.0564 9 H1 -0.6933 1.2773 1.5403 H 1 UNK 0.0564 10 H2 -1.9761 -0.7876 1.3055 H 1 UNK 0.0381 11 H3 -2.6580 -0.1676 -0.2003 H 1 UNK 0.0381 12 H4 1.1146 -1.7568 0.1089 H 1 UNK 0.1449 13 H5 0.1476 -1.3891 1.4645 H 1 UNK 0.1449 14 H6 -0.9610 4.0624 -0.6767 H 1 UNK 0.0523 15 H7 -0.2788 3.5126 0.8351 H 1 UNK 0.0523 16 H8 -1.9966 3.8055 0.7070 H 1 UNK 0.0523 @BOND 1 3 4 2 2 4 2 1 3 4 5 am 4 6 7 1 5 6 1 1 6 2 1 1 7 1 8 1 8 1 9 1 9 2 10 1 10 2 11 1 11 5 12 1 12 5 13 1 13 7 14 1 14 7 15 1 15 7 16 1 @MOLECULE FDBF03399 22 21 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.5340 -1.9270 -0.0010 C.3 1 UNK 0.0001 2 C1 -1.5570 1.2600 0.9090 C.3 1 UNK -0.0381 3 C2 -1.8060 -0.1720 0.4470 C.3 1 UNK 0.0965 4 O -4.5370 -0.6520 1.3060 O.2 1 UNK -0.2761 5 C3 -4.2510 -0.5030 0.1210 C.2 1 UNK 0.2105 6 N -2.9790 -0.2710 -0.3820 N.am 1 UNK -0.3045 7 C4 -5.2990 -0.5340 -0.9590 C.3 1 UNK 0.0122 8 O1 -0.5020 -0.6060 -1.5510 O.2 1 UNK -0.2738 9 C5 -0.6220 -0.7330 -0.3350 C.2 1 UNK 0.2329 10 N1 0.3030 -1.3530 0.4930 N.am 1 UNK -0.3169 11 H 2.0844 -2.3468 0.8149 H 1 UNK 0.0426 12 H1 2.1193 -1.1648 -0.4715 H 1 UNK 0.0426 13 H2 1.3096 -2.6943 -0.7121 H 1 UNK 0.0426 14 H3 -2.4091 1.6131 1.4513 H 1 UNK 0.0252 15 H4 -1.3919 1.8860 0.0571 H 1 UNK 0.0252 16 H5 -0.6952 1.2856 1.5427 H 1 UNK 0.0252 17 H6 -1.9477 -0.7436 1.3404 H 1 UNK 0.0592 18 H7 -2.8730 -0.1689 -1.3554 H 1 UNK 0.1494 19 H8 -4.8344 -0.3844 -1.9112 H 1 UNK 0.0322 20 H9 -6.0138 0.2430 -0.7848 H 1 UNK 0.0322 21 H10 -5.7938 -1.4827 -0.9487 H 1 UNK 0.0322 22 H11 0.1127 -1.4040 1.4576 H 1 UNK 0.1484 @BOND 1 8 9 2 2 7 5 1 3 6 5 am 4 6 3 1 5 9 3 1 6 9 10 am 7 1 10 1 8 5 4 2 9 3 2 1 10 1 11 1 11 1 12 1 12 1 13 1 13 2 14 1 14 2 15 1 15 2 16 1 16 3 17 1 17 6 18 1 18 7 19 1 19 7 20 1 20 7 21 1 21 10 22 1 @MOLECULE FDBF03400 19 18 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.5340 -1.9270 -0.0010 C.3 1 UNK 0.0001 2 C1 -1.5570 1.2600 0.9090 C.3 1 UNK 0.0555 3 C2 -1.8060 -0.1720 0.4470 C.3 1 UNK 0.0473 4 O -0.5020 -0.6060 -1.5510 O.2 1 UNK -0.2757 5 C3 -0.6220 -0.7330 -0.3350 C.2 1 UNK 0.2150 6 N 0.3030 -1.3530 0.4930 N.am 1 UNK -0.3183 7 O1 -1.3290 2.1070 -0.2120 O.3 1 UNK -0.3825 8 C4 -1.1290 3.4550 0.1880 C.3 1 UNK 0.0365 9 H 2.0844 -2.3468 0.8149 H 1 UNK 0.0426 10 H1 2.1193 -1.1648 -0.4715 H 1 UNK 0.0426 11 H2 1.3096 -2.6943 -0.7121 H 1 UNK 0.0426 12 H3 -2.4118 1.6107 1.4486 H 1 UNK 0.0564 13 H4 -0.6933 1.2773 1.5403 H 1 UNK 0.0564 14 H5 -1.9761 -0.7876 1.3055 H 1 UNK 0.0381 15 H6 -2.6580 -0.1676 -0.2003 H 1 UNK 0.0381 16 H7 0.1127 -1.4040 1.4576 H 1 UNK 0.1484 17 H8 -0.9610 4.0624 -0.6767 H 1 UNK 0.0523 18 H9 -0.2788 3.5126 0.8351 H 1 UNK 0.0523 19 H10 -1.9966 3.8055 0.7070 H 1 UNK 0.0523 @BOND 1 4 5 2 2 5 3 1 3 5 6 am 4 7 8 1 5 7 2 1 6 1 6 1 7 3 2 1 8 1 9 1 9 1 10 1 10 1 11 1 11 2 12 1 12 2 13 1 13 3 14 1 14 3 15 1 15 6 16 1 16 8 17 1 17 8 18 1 18 8 19 1 @MOLECULE FDBF03401 21 22 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.7020 0.1500 -0.4370 C.ar 1 UNK 0.0395 2 C1 -2.3460 -1.0690 -0.2250 C.ar 1 UNK -0.0402 3 C2 -3.7210 -1.1010 0.0050 C.ar 1 UNK -0.0600 4 C3 -4.4470 0.0870 0.0220 C.ar 1 UNK -0.0616 5 C4 -3.8090 1.3060 -0.1890 C.ar 1 UNK -0.0600 6 C5 -2.4340 1.3370 -0.4190 C.ar 1 UNK -0.0402 7 O 1.8010 0.9010 -1.0880 O.3 1 UNK -0.4484 8 C6 1.9160 -0.4880 -0.7500 C.3 1 UNK 0.1102 9 C7 0.4960 -1.0090 -0.8150 C.3 1 UNK 0.0572 10 N -0.2980 0.1820 -0.6720 N.am 1 UNK -0.2341 11 C8 0.4970 1.3020 -0.9010 C.2 1 UNK 0.4073 12 O1 0.1770 2.4810 -0.9720 O.2 1 UNK -0.2259 13 H -1.8047 -1.9475 -0.2384 H 1 UNK 0.0636 14 H1 -4.1989 -2.0021 0.1621 H 1 UNK 0.0618 15 H2 -5.4646 0.0636 0.1921 H 1 UNK 0.0618 16 H3 -4.3517 2.1837 -0.1753 H 1 UNK 0.0618 17 H4 -1.9577 2.2389 -0.5760 H 1 UNK 0.0636 18 H5 2.3182 -0.6063 0.2344 H 1 UNK 0.0714 19 H6 2.5748 -1.0151 -1.4080 H 1 UNK 0.0714 20 H7 0.3028 -1.6968 -0.0185 H 1 UNK 0.0503 21 H8 0.2872 -1.5468 -1.7161 H 1 UNK 0.0503 @BOND 1 7 11 1 2 7 8 1 3 12 11 2 4 11 10 am 5 9 8 1 6 9 10 1 7 10 1 1 8 1 6 ar 9 1 2 ar 10 6 5 ar 11 2 3 ar 12 5 4 ar 13 3 4 ar 14 2 13 1 15 3 14 1 16 4 15 1 17 5 16 1 18 6 17 1 19 8 18 1 20 8 19 1 21 9 20 1 22 9 21 1 @MOLECULE FDBF03402 24 25 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.7020 0.1500 -0.4370 C.ar 1 UNK -0.0616 2 C1 -2.3460 -1.0690 -0.2250 C.ar 1 UNK -0.0600 3 C2 -3.7210 -1.1010 0.0050 C.ar 1 UNK -0.0403 4 C3 -4.4470 0.0870 0.0220 C.ar 1 UNK 0.0364 5 C4 -3.8090 1.3060 -0.1890 C.ar 1 UNK -0.0403 6 C5 -2.4340 1.3370 -0.4190 C.ar 1 UNK -0.0600 7 O -8.6550 0.2550 0.6210 O.3 1 UNK -0.3690 8 C6 -7.8080 0.9980 1.4840 C.3 1 UNK 0.0644 9 C7 -6.5200 1.2820 0.7380 C.3 1 UNK 0.0433 10 N -5.8700 0.0540 0.2610 N.am 1 UNK -0.2673 11 C8 -6.6590 -1.0440 -0.1210 C.2 1 UNK 0.2456 12 O1 -6.2820 -2.0190 -0.7750 O.2 1 UNK -0.2727 13 C9 -8.1020 -1.0150 0.3700 C.3 1 UNK 0.1242 14 H -0.6844 0.1735 -0.6071 H 1 UNK 0.0618 15 H1 -1.8047 -1.9475 -0.2384 H 1 UNK 0.0618 16 H2 -4.1989 -2.0021 0.1621 H 1 UNK 0.0636 17 H3 -4.3517 2.1837 -0.1753 H 1 UNK 0.0636 18 H4 -1.9577 2.2389 -0.5760 H 1 UNK 0.0618 19 H5 -7.5997 0.4303 2.3667 H 1 UNK 0.0576 20 H6 -8.2808 1.9128 1.7747 H 1 UNK 0.0576 21 H7 -6.7401 1.9043 -0.1041 H 1 UNK 0.0491 22 H8 -5.8485 1.7657 1.4163 H 1 UNK 0.0491 23 H9 -8.1467 -1.5747 1.2808 H 1 UNK 0.0657 24 H10 -8.6819 -1.4228 -0.4314 H 1 UNK 0.0657 @BOND 1 12 11 2 2 1 6 ar 3 1 2 ar 4 6 5 ar 5 2 3 ar 6 5 4 ar 7 11 10 am 8 11 13 1 9 3 4 ar 10 4 10 1 11 10 9 1 12 13 7 1 13 7 8 1 14 9 8 1 15 1 14 1 16 2 15 1 17 3 16 1 18 5 17 1 19 6 18 1 20 8 19 1 21 8 20 1 22 9 21 1 23 9 22 1 24 13 23 1 25 13 24 1 @MOLECULE FDBF03403 24 25 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.5350 -0.6070 0.6360 C.3 1 UNK -0.0261 2 C1 -1.7020 0.1500 -0.4370 C.ar 1 UNK 0.0396 3 C2 -2.3460 -1.0690 -0.2250 C.ar 1 UNK -0.0402 4 C3 -3.7210 -1.1010 0.0050 C.ar 1 UNK -0.0600 5 C4 -4.4470 0.0870 0.0220 C.ar 1 UNK -0.0616 6 C5 -3.8090 1.3060 -0.1890 C.ar 1 UNK -0.0600 7 C6 -2.4340 1.3370 -0.4190 C.ar 1 UNK -0.0402 8 O 1.8010 0.9010 -1.0880 O.3 1 UNK -0.4454 9 C7 1.9160 -0.4880 -0.7500 C.3 1 UNK 0.1180 10 C8 0.4960 -1.0090 -0.8150 C.3 1 UNK 0.0598 11 N -0.2980 0.1820 -0.6720 N.am 1 UNK -0.2338 12 C9 0.4970 1.3020 -0.9010 C.2 1 UNK 0.4076 13 O1 0.1770 2.4810 -0.9720 O.2 1 UNK -0.2259 14 H 3.5337 -0.2235 0.6147 H 1 UNK 0.0266 15 H1 2.5540 -1.6353 0.9310 H 1 UNK 0.0266 16 H2 1.9523 -0.0458 1.3363 H 1 UNK 0.0266 17 H3 -1.8047 -1.9475 -0.2384 H 1 UNK 0.0636 18 H4 -4.1989 -2.0021 0.1621 H 1 UNK 0.0618 19 H5 -5.4646 0.0636 0.1921 H 1 UNK 0.0618 20 H6 -4.3517 2.1837 -0.1753 H 1 UNK 0.0618 21 H7 -1.9577 2.2389 -0.5760 H 1 UNK 0.0636 22 H8 2.5482 -1.0527 -1.4030 H 1 UNK 0.0747 23 H9 0.3028 -1.6968 -0.0185 H 1 UNK 0.0506 24 H10 0.2872 -1.5468 -1.7161 H 1 UNK 0.0506 @BOND 1 8 12 1 2 8 9 1 3 13 12 2 4 12 11 am 5 10 9 1 6 10 11 1 7 9 1 1 8 11 2 1 9 2 7 ar 10 2 3 ar 11 7 6 ar 12 3 4 ar 13 6 5 ar 14 4 5 ar 15 1 14 1 16 1 15 1 17 1 16 1 18 3 17 1 19 4 18 1 20 5 19 1 21 6 20 1 22 7 21 1 23 9 22 1 24 10 23 1 25 10 24 1 @MOLECULE FDBF03404 16 16 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.5350 -0.6070 0.6360 C.3 1 UNK 0.0004 2 Cl 10.3710 0.0400 0.0930 Cl 1 UNK -0.0758 3 C1 8.6720 0.1830 0.2770 C.ar 1 UNK 0.0787 4 S 7.6680 -1.1900 0.0860 S.2 1 UNK -0.0722 5 C2 6.2960 -0.2510 0.4010 C.ar 1 UNK 0.0752 6 C3 6.5490 1.0540 0.6440 C.ar 1 UNK -0.0411 7 C4 7.9480 1.3170 0.5730 C.ar 1 UNK -0.0355 8 O 4.8610 -2.1150 0.1220 O.2 1 UNK -0.2696 9 C5 4.9870 -0.9170 0.3830 C.2 1 UNK 0.2505 10 N 3.8780 -0.1060 0.6480 N.am 1 UNK -0.3140 11 H 1.8559 0.1875 0.8651 H 1 UNK 0.0426 12 H1 2.4369 -1.3821 1.3671 H 1 UNK 0.0426 13 H2 2.3097 -1.0004 -0.3332 H 1 UNK 0.0426 14 H3 5.8284 1.7627 0.8523 H 1 UNK 0.0631 15 H4 8.3688 2.2469 0.7253 H 1 UNK 0.0638 16 H5 4.0259 0.8460 0.8506 H 1 UNK 0.1487 @BOND 1 4 3 ar 2 4 5 ar 3 2 3 1 4 8 9 2 5 3 7 ar 6 9 5 1 7 9 10 am 8 5 6 ar 9 7 6 ar 10 1 10 1 11 1 11 1 12 1 12 1 13 1 13 1 14 6 14 1 15 7 15 1 16 10 16 1 @MOLECULE FDBF03405 28 29 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.5350 -0.6070 0.6360 C.3 1 UNK 0.0500 2 C1 -1.7020 0.1500 -0.4370 C.ar 1 UNK 0.0396 3 C2 -2.3460 -1.0690 -0.2250 C.ar 1 UNK -0.0402 4 C3 -3.7210 -1.1010 0.0050 C.ar 1 UNK -0.0600 5 C4 -4.4470 0.0870 0.0220 C.ar 1 UNK -0.0616 6 C5 -3.8090 1.3060 -0.1890 C.ar 1 UNK -0.0600 7 C6 -2.4340 1.3370 -0.4190 C.ar 1 UNK -0.0402 8 O 1.8010 0.9010 -1.0880 O.3 1 UNK -0.4436 9 C7 1.9160 -0.4880 -0.7500 C.3 1 UNK 0.1361 10 C8 0.4960 -1.0090 -0.8150 C.3 1 UNK 0.0616 11 N -0.2980 0.1820 -0.6720 N.am 1 UNK -0.2337 12 C9 0.4970 1.3020 -0.9010 C.2 1 UNK 0.4076 13 O1 0.1770 2.4810 -0.9720 O.2 1 UNK -0.2259 14 O2 4.8610 -2.1150 0.1220 O.2 1 UNK -0.2795 15 C10 4.9870 -0.9170 0.3830 C.2 1 UNK 0.2001 16 N1 3.8780 -0.1060 0.6480 N.am 1 UNK -0.3143 17 H 2.5438 -1.6366 0.9272 H 1 UNK 0.0499 18 H1 1.9506 -0.0270 1.3193 H 1 UNK 0.0499 19 H2 -1.8047 -1.9475 -0.2384 H 1 UNK 0.0636 20 H3 -4.1989 -2.0021 0.1621 H 1 UNK 0.0618 21 H4 -5.4646 0.0636 0.1921 H 1 UNK 0.0618 22 H5 -4.3517 2.1837 -0.1753 H 1 UNK 0.0618 23 H6 -1.9577 2.2389 -0.5760 H 1 UNK 0.0636 24 H7 2.5482 -1.0527 -1.4030 H 1 UNK 0.0766 25 H8 0.3028 -1.6968 -0.0185 H 1 UNK 0.0507 26 H9 0.2872 -1.5468 -1.7161 H 1 UNK 0.0507 27 H10 5.9319 -0.5027 0.4066 H 1 UNK 0.1251 28 H11 4.0259 0.8460 0.8506 H 1 UNK 0.1486 @BOND 1 8 12 1 2 8 9 1 3 13 12 2 4 12 11 am 5 10 9 1 6 10 11 1 7 9 1 1 8 11 2 1 9 2 7 ar 10 2 3 ar 11 7 6 ar 12 3 4 ar 13 6 5 ar 14 4 5 ar 15 14 15 2 16 15 16 am 17 1 16 1 18 1 17 1 19 1 18 1 20 3 19 1 21 4 20 1 22 5 21 1 23 6 22 1 24 7 23 1 25 9 24 1 26 10 25 1 27 10 26 1 28 15 27 1 29 16 28 1 @MOLECULE FDBF03406 14 14 0 0 0 SMALL GASTEIGER @ATOM 1 O -8.6550 0.2550 0.6210 O.3 1 UNK -0.3690 2 C -7.8080 0.9980 1.4840 C.3 1 UNK 0.0638 3 C1 -6.5200 1.2820 0.7380 C.3 1 UNK 0.0351 4 N -5.8700 0.0540 0.2610 N.am 1 UNK -0.3112 5 C2 -6.6590 -1.0440 -0.1210 C.2 1 UNK 0.2389 6 O1 -6.2820 -2.0190 -0.7750 O.2 1 UNK -0.2733 7 C3 -8.1020 -1.0150 0.3700 C.3 1 UNK 0.1237 8 H -7.5997 0.4303 2.3667 H 1 UNK 0.0575 9 H1 -8.2808 1.9128 1.7747 H 1 UNK 0.0575 10 H2 -5.8480 1.7945 1.3943 H 1 UNK 0.0484 11 H3 -6.7615 1.8781 -0.1171 H 1 UNK 0.0484 12 H4 -4.8883 0.0008 0.2094 H 1 UNK 0.1488 13 H5 -8.7074 -1.4922 -0.3720 H 1 UNK 0.0656 14 H6 -8.0882 -1.5102 1.3184 H 1 UNK 0.0656 @BOND 1 1 2 1 2 1 7 1 3 2 3 1 4 3 4 1 5 4 5 am 6 5 6 2 7 5 7 1 8 2 8 1 9 2 9 1 10 3 10 1 11 3 11 1 12 4 12 1 13 7 13 1 14 7 14 1 @MOLECULE FDBF03407 22 23 0 0 0 SMALL GASTEIGER @ATOM 1 N -4.7510 -0.9730 -0.0430 N.pl3 1 UNK -0.2996 2 C -6.1370 -0.6470 -0.4020 C.3 1 UNK 0.0149 3 C1 -6.7470 -2.0220 -0.7140 C.3 1 UNK -0.0357 4 C2 -6.0060 -2.9610 0.2230 C.3 1 UNK -0.0357 5 C3 -4.5850 -2.4030 0.2260 C.3 1 UNK 0.0149 6 N1 -2.4650 -0.6090 0.1220 N.ar 1 UNK -0.2228 7 C4 -3.6890 -0.0900 -0.0920 C.ar 1 UNK 0.2177 8 N2 -3.9880 1.1980 -0.3480 N.ar 1 UNK -0.2228 9 C5 -2.9280 2.0310 -0.3880 C.ar 1 UNK 0.0326 10 C6 -1.6250 1.6250 -0.1860 C.ar 1 UNK -0.0253 11 C7 -1.4520 0.2800 0.0680 C.ar 1 UNK 0.0326 12 H -6.6451 -0.1773 0.4141 H 1 UNK 0.0464 13 H1 -6.2100 0.0412 -1.2181 H 1 UNK 0.0464 14 H2 -6.5799 -2.2913 -1.7360 H 1 UNK 0.0281 15 H3 -7.8078 -2.0478 -0.5761 H 1 UNK 0.0281 16 H4 -6.0231 -3.9647 -0.1474 H 1 UNK 0.0281 17 H5 -6.4402 -3.0072 1.1998 H 1 UNK 0.0281 18 H6 -4.1203 -2.5573 1.1774 H 1 UNK 0.0464 19 H7 -3.9585 -2.8825 -0.4968 H 1 UNK 0.0464 20 H8 -3.1016 3.0298 -0.5809 H 1 UNK 0.0831 21 H9 -0.8318 2.2841 -0.2225 H 1 UNK 0.0648 22 H10 -0.4925 -0.0657 0.2257 H 1 UNK 0.0831 @BOND 1 3 2 1 2 3 4 1 3 2 1 1 4 9 8 ar 5 9 10 ar 6 8 7 ar 7 10 11 ar 8 7 1 1 9 7 6 ar 10 1 5 1 11 11 6 ar 12 4 5 1 13 2 12 1 14 2 13 1 15 3 14 1 16 3 15 1 17 4 16 1 18 4 17 1 19 5 18 1 20 5 19 1 21 9 20 1 22 10 21 1 23 11 22 1 @MOLECULE FDBF03408 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 N -2.4650 -0.6090 0.1220 N.ar 1 UNK -0.2212 2 C -3.6890 -0.0900 -0.0920 C.ar 1 UNK 0.1180 3 N1 -3.9880 1.1980 -0.3480 N.ar 1 UNK -0.2436 4 C1 -2.9280 2.0310 -0.3880 C.ar 1 UNK 0.0325 5 C2 -1.6250 1.6250 -0.1860 C.ar 1 UNK -0.0039 6 C3 -1.4520 0.2800 0.0680 C.ar 1 UNK 0.1193 7 N2 -0.1360 -0.1990 0.2850 N.pl3 1 UNK -0.3431 8 H -4.4822 -0.7492 -0.0560 H 1 UNK 0.1047 9 H1 -3.1016 3.0298 -0.5809 H 1 UNK 0.0831 10 H2 -0.8318 2.2841 -0.2225 H 1 UNK 0.0667 11 H3 0.6260 0.4235 0.2525 H 1 UNK 0.1437 12 H4 0.0162 -1.1543 0.4682 H 1 UNK 0.1437 @BOND 1 4 3 ar 2 4 5 ar 3 3 2 ar 4 5 6 ar 5 2 1 ar 6 6 1 ar 7 6 7 1 8 2 8 1 9 4 9 1 10 5 10 1 11 7 11 1 12 7 12 1 @MOLECULE FDBF03409 19 19 0 0 0 SMALL GASTEIGER @ATOM 1 N -4.7510 -0.9730 -0.0430 N.4 1 UNK 0.2308 2 C -6.1370 -0.6470 -0.4020 C.3 1 UNK 0.0012 3 C1 -6.7470 -2.0220 -0.7140 C.3 1 UNK -0.0028 4 C2 -6.0060 -2.9610 0.2230 C.3 1 UNK -0.0074 5 C3 -4.5850 -2.4030 0.2260 C.3 1 UNK -0.0331 6 C4 -6.8540 0.0340 0.7620 C.3 1 UNK 0.0868 7 O -6.5770 1.4220 0.7150 O.3 1 UNK -0.3895 8 H -4.4931 -0.4471 0.7921 H 1 UNK 0.2017 9 H1 -4.1512 -0.7250 -0.8299 H 1 UNK 0.2017 10 H2 -6.2159 0.0371 -1.2210 H 1 UNK 0.0873 11 H3 -6.5799 -2.2913 -1.7360 H 1 UNK 0.0322 12 H4 -7.8078 -2.0478 -0.5761 H 1 UNK 0.0322 13 H5 -6.0231 -3.9647 -0.1474 H 1 UNK 0.0319 14 H6 -6.4402 -3.0072 1.1998 H 1 UNK 0.0319 15 H7 -4.1203 -2.5573 1.1774 H 1 UNK 0.0814 16 H8 -3.9585 -2.8825 -0.4968 H 1 UNK 0.0814 17 H9 -6.5038 -0.3721 1.6880 H 1 UNK 0.0614 18 H10 -7.9087 -0.1305 0.6875 H 1 UNK 0.0614 19 H11 -5.6197 1.5632 0.7830 H 1 UNK 0.2097 @BOND 1 3 2 1 2 3 4 1 3 2 1 1 4 2 6 1 5 1 5 1 6 4 5 1 7 7 6 1 8 1 8 1 9 1 9 1 10 2 10 1 11 3 11 1 12 3 12 1 13 4 13 1 14 4 14 1 15 5 15 1 16 5 16 1 17 6 17 1 18 6 18 1 19 7 19 1 @MOLECULE FDBF03410 15 15 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.1500 -1.5700 0.5540 C.3 1 UNK -0.0011 2 N -2.4650 -0.6090 0.1220 N.ar 1 UNK -0.2210 3 C1 -3.6890 -0.0900 -0.0920 C.ar 1 UNK 0.1180 4 N1 -3.9880 1.1980 -0.3480 N.ar 1 UNK -0.2436 5 C2 -2.9280 2.0310 -0.3880 C.ar 1 UNK 0.0326 6 C3 -1.6250 1.6250 -0.1860 C.ar 1 UNK -0.0038 7 C4 -1.4520 0.2800 0.0680 C.ar 1 UNK 0.1216 8 N2 -0.1360 -0.1990 0.2850 N.pl3 1 UNK -0.3321 9 H 1.2048 -1.6957 0.6827 H 1 UNK 0.0426 10 H1 -0.1835 -2.1714 -0.2658 H 1 UNK 0.0426 11 H2 -0.3567 -1.8715 1.4469 H 1 UNK 0.0426 12 H3 -4.4822 -0.7492 -0.0560 H 1 UNK 0.1047 13 H4 -3.1016 3.0298 -0.5809 H 1 UNK 0.0831 14 H5 -0.8318 2.2841 -0.2225 H 1 UNK 0.0667 15 H6 0.6113 0.4409 0.2486 H 1 UNK 0.1471 @BOND 1 5 4 ar 2 5 6 ar 3 4 3 ar 4 6 7 ar 5 3 2 ar 6 7 2 ar 7 7 8 1 8 8 1 1 9 1 9 1 10 1 10 1 11 1 11 1 12 3 12 1 13 5 13 1 14 6 14 1 15 8 15 1 @MOLECULE FDBF03411 18 18 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.1500 -1.5700 0.5540 C.3 1 UNK -0.0094 2 Cl 5.0160 -1.8160 2.3700 Cl 1 UNK -0.0835 3 C1 3.8820 -2.0000 1.0830 C.ar 1 UNK 0.0414 4 C2 2.5360 -1.7250 1.3230 C.ar 1 UNK -0.0352 5 C3 1.6010 -1.8670 0.2970 C.ar 1 UNK -0.0017 6 C4 2.0130 -2.2840 -0.9690 C.ar 1 UNK -0.0535 7 C5 3.3600 -2.5590 -1.2080 C.ar 1 UNK -0.0599 8 C6 4.2940 -2.4170 -0.1820 C.ar 1 UNK -0.0434 9 N -0.1360 -0.1990 0.2850 N.4 1 UNK 0.2218 10 H -0.4529 -2.1861 -0.0799 H 1 UNK 0.0866 11 H1 -0.0673 -1.7729 1.5819 H 1 UNK 0.0866 12 H2 2.2315 -1.4164 2.2595 H 1 UNK 0.0637 13 H3 1.3220 -2.3890 -1.7283 H 1 UNK 0.0622 14 H4 3.6652 -2.8676 -2.1443 H 1 UNK 0.0618 15 H5 5.2901 -2.6206 -0.3592 H 1 UNK 0.0632 16 H6 0.0679 0.0053 -0.6933 H 1 UNK 0.1997 17 H7 0.4409 0.3924 0.8832 H 1 UNK 0.1997 18 H8 -1.1214 -0.0141 0.4727 H 1 UNK 0.1997 @BOND 1 7 6 ar 2 7 8 ar 3 6 5 ar 4 8 3 ar 5 9 1 1 6 5 1 1 7 5 4 ar 8 3 4 ar 9 3 2 1 10 1 10 1 11 1 11 1 12 4 12 1 13 6 13 1 14 7 14 1 15 8 15 1 16 9 16 1 17 9 17 1 18 9 18 1 @MOLECULE FDBF03412 17 17 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.4920 3.5440 0.5460 O.2 1 UNK -0.2701 2 C -0.5340 2.5860 -0.2460 C.2 1 UNK 0.2468 3 N 0.4560 2.3620 -1.2100 N.am 1 UNK -0.3143 4 N1 -2.4650 -0.6090 0.1220 N.ar 1 UNK -0.2430 5 C1 -3.6890 -0.0900 -0.0920 C.ar 1 UNK 0.1159 6 N2 -3.9880 1.1980 -0.3480 N.ar 1 UNK -0.2430 7 C2 -2.9280 2.0310 -0.3880 C.ar 1 UNK 0.0429 8 C3 -1.6250 1.6250 -0.1860 C.ar 1 UNK 0.0728 9 C4 -1.4520 0.2800 0.0680 C.ar 1 UNK 0.0429 10 C5 1.6130 3.2120 -1.3780 C.3 1 UNK 0.0004 11 H 0.3590 1.5839 -1.8054 H 1 UNK 0.1487 12 H1 -4.4822 -0.7492 -0.0560 H 1 UNK 0.1047 13 H2 -3.1016 3.0298 -0.5809 H 1 UNK 0.0838 14 H3 -0.4925 -0.0657 0.2257 H 1 UNK 0.0838 15 H4 1.5774 4.0081 -0.6639 H 1 UNK 0.0426 16 H5 1.6152 3.6200 -2.3672 H 1 UNK 0.0426 17 H6 2.5028 2.6372 -1.2273 H 1 UNK 0.0426 @BOND 1 10 3 1 2 3 2 am 3 7 6 ar 4 7 8 ar 5 6 5 ar 6 2 8 1 7 2 1 2 8 8 9 ar 9 5 4 ar 10 9 4 ar 11 3 11 1 12 5 12 1 13 7 13 1 14 9 14 1 15 10 15 1 16 10 16 1 17 10 17 1 @MOLECULE FDBF03413 17 17 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.6130 3.2120 -1.3780 C.3 1 UNK 0.0712 2 N 3.5890 1.8260 -1.1390 N.ar 1 UNK -0.2387 3 C1 2.7620 2.7100 -0.5480 C.ar 1 UNK 0.1459 4 N1 2.8530 3.1920 0.7060 N.ar 1 UNK -0.2387 5 C2 3.8950 2.7200 1.4220 C.ar 1 UNK 0.0311 6 C3 4.8130 1.8120 0.9340 C.ar 1 UNK -0.0254 7 C4 4.6080 1.3960 -0.3660 C.ar 1 UNK 0.0311 8 O -0.4920 3.5440 0.5460 O.2 1 UNK -0.2795 9 C5 -0.5340 2.5860 -0.2460 C.2 1 UNK 0.2003 10 N2 0.4560 2.3620 -1.2100 N.am 1 UNK -0.3107 11 H 1.3660 4.2071 -1.0718 H 1 UNK 0.0543 12 H1 1.9014 3.2033 -2.4084 H 1 UNK 0.0543 13 H2 4.0123 3.0574 2.3902 H 1 UNK 0.0830 14 H3 5.6011 1.4668 1.5039 H 1 UNK 0.0648 15 H4 5.2721 0.7172 -0.7700 H 1 UNK 0.0830 16 H5 -1.3295 1.9309 -0.1904 H 1 UNK 0.1251 17 H6 0.3590 1.5839 -1.8054 H 1 UNK 0.1489 @BOND 1 1 10 1 2 1 3 1 3 10 9 am 4 2 3 ar 5 2 7 ar 6 3 4 ar 7 7 6 ar 8 9 8 2 9 4 5 ar 10 6 5 ar 11 1 11 1 12 1 12 1 13 5 13 1 14 6 14 1 15 7 15 1 16 9 16 1 17 10 17 1 @MOLECULE FDBF03414 19 19 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.1500 -1.5700 0.5540 C.3 1 UNK -0.0397 2 Cl 5.0160 -1.8160 2.3700 Cl 1 UNK -0.0797 3 C1 3.8820 -2.0000 1.0830 C.ar 1 UNK 0.0828 4 C2 2.5360 -1.7250 1.3230 C.ar 1 UNK -0.0369 5 C3 1.6010 -1.8670 0.2970 C.ar 1 UNK -0.0488 6 C4 2.0130 -2.2840 -0.9690 C.ar 1 UNK -0.0553 7 C5 3.3600 -2.5590 -1.2080 C.ar 1 UNK -0.0182 8 C6 4.2940 -2.4170 -0.1820 C.ar 1 UNK 0.1383 9 O 5.6030 -2.6930 -0.4450 O.3 1 UNK -0.4937 10 C7 5.9220 -3.1130 -1.7700 C.3 1 UNK 0.0789 11 H -0.4117 -1.7335 -0.3419 H 1 UNK 0.0278 12 H1 0.0435 -0.5504 0.8606 H 1 UNK 0.0278 13 H2 -0.2147 -2.2146 1.3262 H 1 UNK 0.0278 14 H3 2.2315 -1.4164 2.2595 H 1 UNK 0.0636 15 H4 1.3220 -2.3890 -1.7283 H 1 UNK 0.0621 16 H5 3.6652 -2.8676 -2.1443 H 1 UNK 0.0655 17 H6 6.9737 -3.2960 -1.8427 H 1 UNK 0.0660 18 H7 5.6445 -2.3469 -2.4635 H 1 UNK 0.0660 19 H8 5.3871 -4.0112 -1.9979 H 1 UNK 0.0660 @BOND 1 10 9 1 2 7 6 ar 3 7 8 ar 4 6 5 ar 5 9 8 1 6 8 3 ar 7 5 1 1 8 5 4 ar 9 3 4 ar 10 3 2 1 11 1 11 1 12 1 12 1 13 1 13 1 14 4 14 1 15 6 15 1 16 7 16 1 17 10 17 1 18 10 18 1 19 10 19 1 @MOLECULE FDBF03415 24 25 0 0 0 SMALL GASTEIGER @ATOM 1 N -4.7510 -0.9730 -0.0430 N.pl3 1 UNK -0.2996 2 C -6.1370 -0.6470 -0.4020 C.3 1 UNK 0.0149 3 C1 -6.7470 -2.0220 -0.7140 C.3 1 UNK -0.0357 4 C2 -6.0060 -2.9610 0.2230 C.3 1 UNK -0.0357 5 C3 -4.5850 -2.4030 0.2260 C.3 1 UNK 0.0149 6 N1 -2.4650 -0.6090 0.1220 N.ar 1 UNK -0.1998 7 C4 -3.6890 -0.0900 -0.0920 C.ar 1 UNK 0.2195 8 N2 -3.9880 1.1980 -0.3480 N.ar 1 UNK -0.2227 9 C5 -2.9280 2.0310 -0.3880 C.ar 1 UNK 0.0344 10 C6 -1.6250 1.6250 -0.1860 C.ar 1 UNK -0.0038 11 C7 -1.4520 0.2800 0.0680 C.ar 1 UNK 0.1212 12 N3 -0.1360 -0.1990 0.2850 N.pl3 1 UNK -0.3430 13 H -6.6451 -0.1773 0.4141 H 1 UNK 0.0464 14 H1 -6.2100 0.0412 -1.2181 H 1 UNK 0.0464 15 H2 -6.5799 -2.2913 -1.7360 H 1 UNK 0.0281 16 H3 -7.8078 -2.0478 -0.5761 H 1 UNK 0.0281 17 H4 -6.0231 -3.9647 -0.1474 H 1 UNK 0.0281 18 H5 -6.4402 -3.0072 1.1998 H 1 UNK 0.0281 19 H6 -4.1203 -2.5573 1.1774 H 1 UNK 0.0464 20 H7 -3.9585 -2.8825 -0.4968 H 1 UNK 0.0464 21 H8 -3.1016 3.0298 -0.5809 H 1 UNK 0.0832 22 H9 -0.8318 2.2841 -0.2225 H 1 UNK 0.0667 23 H10 0.6260 0.4235 0.2525 H 1 UNK 0.1437 24 H11 0.0162 -1.1543 0.4682 H 1 UNK 0.1437 @BOND 1 3 2 1 2 3 4 1 3 2 1 1 4 9 8 ar 5 9 10 ar 6 8 7 ar 7 10 11 ar 8 7 1 1 9 7 6 ar 10 1 5 1 11 11 6 ar 12 11 12 1 13 4 5 1 14 2 13 1 15 2 14 1 16 3 15 1 17 3 16 1 18 4 17 1 19 4 18 1 20 5 19 1 21 5 20 1 22 9 21 1 23 10 22 1 24 12 23 1 25 12 24 1 @MOLECULE FDBF03416 22 22 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.1500 -1.5700 0.5540 C.3 1 UNK -0.0094 2 Cl 5.0160 -1.8160 2.3700 Cl 1 UNK -0.0797 3 C1 3.8820 -2.0000 1.0830 C.ar 1 UNK 0.0829 4 C2 2.5360 -1.7250 1.3230 C.ar 1 UNK -0.0316 5 C3 1.6010 -1.8670 0.2970 C.ar 1 UNK -0.0014 6 C4 2.0130 -2.2840 -0.9690 C.ar 1 UNK -0.0500 7 C5 3.3600 -2.5590 -1.2080 C.ar 1 UNK -0.0181 8 C6 4.2940 -2.4170 -0.1820 C.ar 1 UNK 0.1383 9 O 5.6030 -2.6930 -0.4450 O.3 1 UNK -0.4937 10 C7 5.9220 -3.1130 -1.7700 C.3 1 UNK 0.0789 11 N -0.1360 -0.1990 0.2850 N.4 1 UNK 0.2218 12 H -0.4529 -2.1861 -0.0799 H 1 UNK 0.0866 13 H1 -0.0673 -1.7729 1.5819 H 1 UNK 0.0866 14 H2 2.2315 -1.4164 2.2595 H 1 UNK 0.0638 15 H3 1.3220 -2.3890 -1.7283 H 1 UNK 0.0623 16 H4 3.6652 -2.8676 -2.1443 H 1 UNK 0.0655 17 H5 6.9737 -3.2960 -1.8427 H 1 UNK 0.0660 18 H6 5.6445 -2.3469 -2.4635 H 1 UNK 0.0660 19 H7 5.3871 -4.0112 -1.9979 H 1 UNK 0.0660 20 H8 0.0679 0.0053 -0.6933 H 1 UNK 0.1997 21 H9 0.4409 0.3924 0.8832 H 1 UNK 0.1997 22 H10 -1.1214 -0.0141 0.4727 H 1 UNK 0.1997 @BOND 1 10 9 1 2 7 6 ar 3 7 8 ar 4 6 5 ar 5 9 8 1 6 8 3 ar 7 11 1 1 8 5 1 1 9 5 4 ar 10 3 4 ar 11 3 2 1 12 1 12 1 13 1 13 1 14 4 14 1 15 6 15 1 16 7 16 1 17 10 17 1 18 10 18 1 19 10 19 1 20 11 20 1 21 11 21 1 22 11 22 1 @MOLECULE FDBF03417 27 28 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.1500 -1.5700 0.5540 C.3 1 UNK -0.0011 2 N -4.7510 -0.9730 -0.0430 N.pl3 1 UNK -0.2996 3 C1 -6.1370 -0.6470 -0.4020 C.3 1 UNK 0.0149 4 C2 -6.7470 -2.0220 -0.7140 C.3 1 UNK -0.0357 5 C3 -6.0060 -2.9610 0.2230 C.3 1 UNK -0.0357 6 C4 -4.5850 -2.4030 0.2260 C.3 1 UNK 0.0149 7 N1 -2.4650 -0.6090 0.1220 N.ar 1 UNK -0.1996 8 C5 -3.6890 -0.0900 -0.0920 C.ar 1 UNK 0.2195 9 N2 -3.9880 1.1980 -0.3480 N.ar 1 UNK -0.2227 10 C6 -2.9280 2.0310 -0.3880 C.ar 1 UNK 0.0344 11 C7 -1.6250 1.6250 -0.1860 C.ar 1 UNK -0.0036 12 C8 -1.4520 0.2800 0.0680 C.ar 1 UNK 0.1235 13 N3 -0.1360 -0.1990 0.2850 N.pl3 1 UNK -0.3320 14 H 1.2048 -1.6957 0.6827 H 1 UNK 0.0426 15 H1 -0.1835 -2.1714 -0.2658 H 1 UNK 0.0426 16 H2 -0.3567 -1.8715 1.4469 H 1 UNK 0.0426 17 H3 -6.6451 -0.1773 0.4141 H 1 UNK 0.0464 18 H4 -6.2100 0.0412 -1.2181 H 1 UNK 0.0464 19 H5 -6.5799 -2.2913 -1.7360 H 1 UNK 0.0281 20 H6 -7.8078 -2.0478 -0.5761 H 1 UNK 0.0281 21 H7 -6.0231 -3.9647 -0.1474 H 1 UNK 0.0281 22 H8 -6.4402 -3.0072 1.1998 H 1 UNK 0.0281 23 H9 -4.1203 -2.5573 1.1774 H 1 UNK 0.0464 24 H10 -3.9585 -2.8825 -0.4968 H 1 UNK 0.0464 25 H11 -3.1016 3.0298 -0.5809 H 1 UNK 0.0832 26 H12 -0.8318 2.2841 -0.2225 H 1 UNK 0.0667 27 H13 0.6113 0.4409 0.2486 H 1 UNK 0.1471 @BOND 1 4 3 1 2 4 5 1 3 3 2 1 4 10 9 ar 5 10 11 ar 6 9 8 ar 7 11 12 ar 8 8 2 1 9 8 7 ar 10 2 6 1 11 12 7 ar 12 12 13 1 13 5 6 1 14 13 1 1 15 1 14 1 16 1 15 1 17 1 16 1 18 3 17 1 19 3 18 1 20 4 19 1 21 4 20 1 22 5 21 1 23 5 22 1 24 6 23 1 25 6 24 1 26 10 25 1 27 11 26 1 28 13 27 1 @MOLECULE FDBF03418 25 26 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.1500 -1.5700 0.5540 C.3 1 UNK 0.0357 2 Cl 5.0160 -1.8160 2.3700 Cl 1 UNK -0.0835 3 C1 3.8820 -2.0000 1.0830 C.ar 1 UNK 0.0413 4 C2 2.5360 -1.7250 1.3230 C.ar 1 UNK -0.0387 5 C3 1.6010 -1.8670 0.2970 C.ar 1 UNK -0.0290 6 C4 2.0130 -2.2840 -0.9690 C.ar 1 UNK -0.0570 7 C5 3.3600 -2.5590 -1.2080 C.ar 1 UNK -0.0601 8 C6 4.2940 -2.4170 -0.1820 C.ar 1 UNK -0.0434 9 N -2.4650 -0.6090 0.1220 N.ar 1 UNK -0.2210 10 C7 -3.6890 -0.0900 -0.0920 C.ar 1 UNK 0.1180 11 N1 -3.9880 1.1980 -0.3480 N.ar 1 UNK -0.2436 12 C8 -2.9280 2.0310 -0.3880 C.ar 1 UNK 0.0326 13 C9 -1.6250 1.6250 -0.1860 C.ar 1 UNK -0.0037 14 C10 -1.4520 0.2800 0.0680 C.ar 1 UNK 0.1221 15 N2 -0.1360 -0.1990 0.2850 N.pl3 1 UNK -0.3249 16 H -0.4529 -2.1861 -0.0799 H 1 UNK 0.0511 17 H1 -0.0673 -1.7729 1.5819 H 1 UNK 0.0511 18 H2 2.2315 -1.4164 2.2595 H 1 UNK 0.0635 19 H3 1.3220 -2.3890 -1.7283 H 1 UNK 0.0621 20 H4 3.6652 -2.8676 -2.1443 H 1 UNK 0.0618 21 H5 5.2901 -2.6206 -0.3592 H 1 UNK 0.0632 22 H6 -4.4822 -0.7492 -0.0560 H 1 UNK 0.1047 23 H7 -3.1016 3.0298 -0.5809 H 1 UNK 0.0831 24 H8 -0.8318 2.2841 -0.2225 H 1 UNK 0.0667 25 H9 0.6113 0.4409 0.2486 H 1 UNK 0.1478 @BOND 1 7 6 ar 2 7 8 ar 3 6 5 ar 4 12 11 ar 5 12 13 ar 6 11 10 ar 7 13 14 ar 8 8 3 ar 9 10 9 ar 10 14 9 ar 11 14 15 1 12 15 1 1 13 5 1 1 14 5 4 ar 15 3 4 ar 16 3 2 1 17 1 16 1 18 1 17 1 19 4 18 1 20 6 19 1 21 7 20 1 22 8 21 1 23 10 22 1 24 12 23 1 25 13 24 1 26 15 25 1 @MOLECULE FDBF03419 24 24 0 0 0 SMALL GASTEIGER @ATOM 1 N 0.0880 0.0990 0.6270 N.4 1 UNK 0.2207 2 C 1.0300 -1.0090 0.4880 C.3 1 UNK -0.0244 3 C1 2.2540 -0.8790 1.4030 C.3 1 UNK -0.0098 4 C2 2.9880 0.4600 1.4360 C.3 1 UNK -0.0480 5 C3 3.2760 1.1630 0.1130 C.3 1 UNK -0.0529 6 C4 3.4610 0.2600 -1.0990 C.3 1 UNK -0.0529 7 C5 2.1370 -0.1710 -1.7260 C.3 1 UNK -0.0480 8 C6 1.4010 -1.2770 -0.9770 C.3 1 UNK -0.0098 9 H -0.7006 -0.0440 -0.0039 H 1 UNK 0.1997 10 H1 0.5561 0.9746 0.3931 H 1 UNK 0.1997 11 H2 -0.2491 0.1400 1.5888 H 1 UNK 0.1997 12 H3 0.5144 -1.8816 0.8310 H 1 UNK 0.0850 13 H4 2.9607 -1.6213 1.0958 H 1 UNK 0.0320 14 H5 1.8606 -0.9916 2.3917 H 1 UNK 0.0320 15 H6 2.3990 1.1290 2.0279 H 1 UNK 0.0267 16 H7 3.9565 0.2193 1.8219 H 1 UNK 0.0267 17 H8 2.4581 1.8218 -0.0920 H 1 UNK 0.0265 18 H9 4.2150 1.6577 0.2488 H 1 UNK 0.0265 19 H10 4.0312 0.7881 -1.8344 H 1 UNK 0.0265 20 H11 3.9623 -0.6250 -0.7668 H 1 UNK 0.0265 21 H12 2.3366 -0.5177 -2.7184 H 1 UNK 0.0267 22 H13 1.4983 0.6870 -1.6972 H 1 UNK 0.0267 23 H14 2.0229 -2.1475 -0.9969 H 1 UNK 0.0320 24 H15 0.4639 -1.3753 -1.4840 H 1 UNK 0.0320 @BOND 1 7 6 1 2 7 8 1 3 6 5 1 4 8 2 1 5 5 4 1 6 2 1 1 7 2 3 1 8 3 4 1 9 1 9 1 10 1 10 1 11 1 11 1 12 2 12 1 13 3 13 1 14 3 14 1 15 4 15 1 16 4 16 1 17 5 17 1 18 5 18 1 19 6 19 1 20 6 20 1 21 7 21 1 22 7 22 1 23 8 23 1 24 8 24 1 @MOLECULE FDBF03420 27 27 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.9970 0.0770 -0.3340 C.3 1 UNK -0.0446 2 N 0.0880 0.0990 0.6270 N.4 1 UNK 0.2270 3 C1 1.0300 -1.0090 0.4880 C.3 1 UNK -0.0229 4 C2 2.2540 -0.8790 1.4030 C.3 1 UNK -0.0097 5 C3 2.9880 0.4600 1.4360 C.3 1 UNK -0.0480 6 C4 3.2760 1.1630 0.1130 C.3 1 UNK -0.0529 7 C5 3.4610 0.2600 -1.0990 C.3 1 UNK -0.0529 8 C6 2.1370 -0.1710 -1.7260 C.3 1 UNK -0.0480 9 C7 1.4010 -1.2770 -0.9770 C.3 1 UNK -0.0097 10 H -1.6390 0.9165 -0.1664 H 1 UNK 0.0777 11 H1 -1.5562 -0.8281 -0.2199 H 1 UNK 0.0777 12 H2 -0.5967 0.1264 -1.3251 H 1 UNK 0.0777 13 H3 -0.3132 0.0628 1.5641 H 1 UNK 0.2013 14 H4 0.6144 0.9559 0.4569 H 1 UNK 0.2013 15 H5 0.5144 -1.8816 0.8310 H 1 UNK 0.0850 16 H6 2.9607 -1.6213 1.0958 H 1 UNK 0.0320 17 H7 1.8606 -0.9916 2.3917 H 1 UNK 0.0320 18 H8 2.3990 1.1290 2.0279 H 1 UNK 0.0267 19 H9 3.9565 0.2193 1.8219 H 1 UNK 0.0267 20 H10 2.4581 1.8218 -0.0920 H 1 UNK 0.0265 21 H11 4.2150 1.6577 0.2488 H 1 UNK 0.0265 22 H12 4.0312 0.7881 -1.8344 H 1 UNK 0.0265 23 H13 3.9623 -0.6250 -0.7668 H 1 UNK 0.0265 24 H14 2.3366 -0.5177 -2.7184 H 1 UNK 0.0267 25 H15 1.4983 0.6870 -1.6972 H 1 UNK 0.0267 26 H16 2.0229 -2.1475 -0.9969 H 1 UNK 0.0320 27 H17 0.4639 -1.3753 -1.4840 H 1 UNK 0.0320 @BOND 1 8 7 1 2 8 9 1 3 7 6 1 4 9 3 1 5 1 2 1 6 6 5 1 7 3 2 1 8 3 4 1 9 4 5 1 10 1 10 1 11 1 11 1 12 1 12 1 13 2 13 1 14 2 14 1 15 3 15 1 16 4 16 1 17 4 17 1 18 5 18 1 19 5 19 1 20 6 20 1 21 6 21 1 22 7 22 1 23 7 23 1 24 8 24 1 25 8 25 1 26 9 26 1 27 9 27 1 @MOLECULE FDBF03421 21 21 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.0300 -1.0090 0.4880 C.3 1 UNK -0.0531 2 C1 2.2540 -0.8790 1.4030 C.3 1 UNK -0.0531 3 C2 2.9880 0.4600 1.4360 C.3 1 UNK -0.0531 4 C3 3.2760 1.1630 0.1130 C.3 1 UNK -0.0531 5 C4 3.4610 0.2600 -1.0990 C.3 1 UNK -0.0531 6 C5 2.1370 -0.1710 -1.7260 C.3 1 UNK -0.0531 7 C6 1.4010 -1.2770 -0.9770 C.3 1 UNK -0.0531 8 H 0.4699 -0.0986 0.5367 H 1 UNK 0.0265 9 H1 0.4612 -1.8474 0.8322 H 1 UNK 0.0265 10 H2 2.9607 -1.6213 1.0958 H 1 UNK 0.0265 11 H3 1.8606 -0.9916 2.3917 H 1 UNK 0.0265 12 H4 3.9292 0.2929 1.9167 H 1 UNK 0.0265 13 H5 2.3121 1.1178 1.9414 H 1 UNK 0.0265 14 H6 4.1724 1.7344 0.2348 H 1 UNK 0.0265 15 H7 2.4061 1.7499 -0.0960 H 1 UNK 0.0265 16 H8 3.9955 -0.6154 -0.7942 H 1 UNK 0.0265 17 H9 3.9990 0.8182 -1.8364 H 1 UNK 0.0265 18 H10 2.3366 -0.5177 -2.7184 H 1 UNK 0.0265 19 H11 1.4983 0.6870 -1.6972 H 1 UNK 0.0265 20 H12 0.4931 -1.4751 -1.5074 H 1 UNK 0.0265 21 H13 2.0937 -2.0917 -0.9402 H 1 UNK 0.0265 @BOND 1 1 2 1 2 1 7 1 3 2 3 1 4 3 4 1 5 4 5 1 6 5 6 1 7 6 7 1 8 1 8 1 9 1 9 1 10 2 10 1 11 2 11 1 12 3 12 1 13 3 13 1 14 4 14 1 15 4 15 1 16 5 16 1 17 5 17 1 18 6 18 1 19 6 19 1 20 7 20 1 21 7 21 1 @MOLECULE FDBF03423 20 20 0 0 0 SMALL GASTEIGER @ATOM 1 N 4.0810 -2.2440 0.5270 N.3 1 UNK -0.1930 2 C 1.4270 -2.5220 0.8790 C.ar 1 UNK 0.1052 3 C1 0.7520 -1.3040 0.9590 C.ar 1 UNK -0.0354 4 C2 -0.4650 -1.1350 0.2990 C.ar 1 UNK -0.0599 5 C3 -1.0080 -2.1860 -0.4410 C.ar 1 UNK -0.0616 6 C4 -0.3350 -3.4050 -0.5210 C.ar 1 UNK -0.0599 7 C5 0.8830 -3.5730 0.1390 C.ar 1 UNK -0.0354 8 C6 4.0210 -0.8690 -0.0160 C.3 1 UNK 0.0059 9 S 2.9690 -2.7360 1.7140 S.O2 1 UNK 0.0582 10 O 3.0090 -1.8060 2.8260 O.2 1 UNK -0.1531 11 O1 3.1300 -4.1590 1.9480 O.2 1 UNK -0.1531 12 H 5.0115 -2.3624 0.9277 H 1 UNK 0.1477 13 H1 1.1535 -0.5272 1.5071 H 1 UNK 0.0637 14 H2 -0.9635 -0.2333 0.3579 H 1 UNK 0.0618 15 H3 -1.9084 -2.0612 -0.9296 H 1 UNK 0.0618 16 H4 -0.7375 -4.1821 -1.0679 H 1 UNK 0.0618 17 H5 1.3817 -4.4746 0.0799 H 1 UNK 0.0637 18 H6 3.0576 -0.6983 -0.4491 H 1 UNK 0.0405 19 H7 4.7753 -0.7482 -0.7652 H 1 UNK 0.0405 20 H8 4.1867 -0.1662 0.7736 H 1 UNK 0.0405 @BOND 1 6 5 ar 2 6 7 ar 3 5 4 ar 4 8 1 1 5 7 2 ar 6 4 3 ar 7 1 9 1 8 2 3 ar 9 2 9 1 10 9 11 2 11 9 10 2 12 1 12 1 13 3 13 1 14 4 14 1 15 5 15 1 16 6 16 1 17 7 17 1 18 8 18 1 19 8 19 1 20 8 20 1 @MOLECULE FDBF03424 20 20 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.9950 -3.2120 -1.2500 C.3 1 UNK 0.0788 2 C1 1.4270 -2.5220 0.8790 C.ar 1 UNK 0.0808 3 C2 0.7520 -1.3040 0.9590 C.ar 1 UNK -0.0338 4 C3 -0.4650 -1.1350 0.2990 C.ar 1 UNK -0.0182 5 C4 -1.0080 -2.1860 -0.4410 C.ar 1 UNK 0.1202 6 C5 -0.3350 -3.4050 -0.5210 C.ar 1 UNK -0.0182 7 C6 0.8830 -3.5730 0.1390 C.ar 1 UNK -0.0338 8 O -2.1970 -2.0410 -1.0920 O.3 1 UNK -0.4951 9 S 2.9690 -2.7360 1.7140 S.3 1 UNK -0.0684 10 O1 3.0090 -1.8060 2.8260 O.3 1 UNK -0.2765 11 O2 3.1300 -4.1590 1.9480 O.3 1 UNK -0.2765 12 H -3.8945 -2.9627 -1.7732 H 1 UNK 0.0660 13 H1 -3.2407 -3.6088 -0.2871 H 1 UNK 0.0660 14 H2 -2.4487 -3.9433 -1.8083 H 1 UNK 0.0660 15 H3 1.1535 -0.5272 1.5071 H 1 UNK 0.0638 16 H4 -0.9635 -0.2333 0.3579 H 1 UNK 0.0655 17 H5 -0.7375 -4.1821 -1.0679 H 1 UNK 0.0655 18 H6 1.3817 -4.4746 0.0799 H 1 UNK 0.0638 19 H7 2.8859 -0.9021 2.4962 H 1 UNK 0.2421 20 H8 3.0778 -4.6335 1.1036 H 1 UNK 0.2421 @BOND 1 1 8 1 2 8 5 1 3 6 5 ar 4 6 7 ar 5 5 4 ar 6 7 2 ar 7 4 3 ar 8 2 3 ar 9 2 9 1 10 9 11 1 11 9 10 1 12 1 12 1 13 1 13 1 14 1 14 1 15 3 15 1 16 4 16 1 17 6 17 1 18 7 18 1 19 10 19 1 20 11 20 1 @MOLECULE FDBF03425 23 23 0 0 0 SMALL GASTEIGER @ATOM 1 C 5.4080 -0.4070 -0.4450 C.3 1 UNK -0.0510 2 N 4.0810 -2.2440 0.5270 N.3 1 UNK -0.1902 3 C1 1.4270 -2.5220 0.8790 C.ar 1 UNK 0.1052 4 C2 0.7520 -1.3040 0.9590 C.ar 1 UNK -0.0354 5 C3 -0.4650 -1.1350 0.2990 C.ar 1 UNK -0.0599 6 C4 -1.0080 -2.1860 -0.4410 C.ar 1 UNK -0.0616 7 C5 -0.3350 -3.4050 -0.5210 C.ar 1 UNK -0.0599 8 C6 0.8830 -3.5730 0.1390 C.ar 1 UNK -0.0354 9 C7 4.0210 -0.8690 -0.0160 C.3 1 UNK 0.0146 10 S 2.9690 -2.7360 1.7140 S.O2 1 UNK 0.0584 11 O 3.0090 -1.8060 2.8260 O.2 1 UNK -0.1531 12 O1 3.1300 -4.1590 1.9480 O.2 1 UNK -0.1531 13 H 5.3479 0.5876 -0.8349 H 1 UNK 0.0242 14 H1 5.7849 -1.0641 -1.2007 H 1 UNK 0.0242 15 H2 6.0653 -0.4201 0.3992 H 1 UNK 0.0242 16 H3 5.0115 -2.3624 0.9277 H 1 UNK 0.1480 17 H4 1.1535 -0.5272 1.5071 H 1 UNK 0.0637 18 H5 -0.9635 -0.2333 0.3579 H 1 UNK 0.0618 19 H6 -1.9084 -2.0612 -0.9296 H 1 UNK 0.0618 20 H7 -0.7375 -4.1821 -1.0679 H 1 UNK 0.0618 21 H8 1.3817 -4.4746 0.0799 H 1 UNK 0.0637 22 H9 3.3663 -0.8523 -0.8622 H 1 UNK 0.0438 23 H10 3.6555 -0.2109 0.7444 H 1 UNK 0.0438 @BOND 1 7 6 ar 2 7 8 ar 3 1 9 1 4 6 5 ar 5 9 2 1 6 8 3 ar 7 5 4 ar 8 2 10 1 9 3 4 ar 10 3 10 1 11 10 12 2 12 10 11 2 13 1 13 1 14 1 14 1 15 1 15 1 16 2 16 1 17 4 17 1 18 5 18 1 19 6 19 1 20 7 20 1 21 8 21 1 22 9 22 1 23 9 23 1 @MOLECULE FDBF03426 24 24 0 0 0 SMALL GASTEIGER @ATOM 1 N 4.0810 -2.2440 0.5270 N.3 1 UNK -0.1930 2 C 1.4270 -2.5220 0.8790 C.ar 1 UNK 0.1055 3 C1 0.7520 -1.3040 0.9590 C.ar 1 UNK -0.0319 4 C2 -0.4650 -1.1350 0.2990 C.ar 1 UNK -0.0181 5 C3 -1.0080 -2.1860 -0.4410 C.ar 1 UNK 0.1202 6 C4 -0.3350 -3.4050 -0.5210 C.ar 1 UNK -0.0181 7 C5 0.8830 -3.5730 0.1390 C.ar 1 UNK -0.0319 8 C6 4.0210 -0.8690 -0.0160 C.3 1 UNK 0.0059 9 O -2.1970 -2.0410 -1.0920 O.3 1 UNK -0.4951 10 S 2.9690 -2.7360 1.7140 S.O2 1 UNK 0.0582 11 O1 3.0090 -1.8060 2.8260 O.2 1 UNK -0.1531 12 O2 3.1300 -4.1590 1.9480 O.2 1 UNK -0.1531 13 C7 -2.9950 -3.2120 -1.2500 C.3 1 UNK 0.0788 14 H 5.0115 -2.3624 0.9277 H 1 UNK 0.1477 15 H1 1.1535 -0.5272 1.5071 H 1 UNK 0.0638 16 H2 -0.9635 -0.2333 0.3579 H 1 UNK 0.0655 17 H3 -0.7375 -4.1821 -1.0679 H 1 UNK 0.0655 18 H4 1.3817 -4.4746 0.0799 H 1 UNK 0.0638 19 H5 3.0576 -0.6983 -0.4491 H 1 UNK 0.0405 20 H6 4.7753 -0.7482 -0.7652 H 1 UNK 0.0405 21 H7 4.1867 -0.1662 0.7736 H 1 UNK 0.0405 22 H8 -3.8945 -2.9627 -1.7732 H 1 UNK 0.0660 23 H9 -3.2407 -3.6088 -0.2871 H 1 UNK 0.0660 24 H10 -2.4487 -3.9433 -1.8083 H 1 UNK 0.0660 @BOND 1 13 9 1 2 9 5 1 3 6 5 ar 4 6 7 ar 5 5 4 ar 6 8 1 1 7 7 2 ar 8 4 3 ar 9 1 10 1 10 2 3 ar 11 2 10 1 12 10 12 2 13 10 11 2 14 1 14 1 15 3 15 1 16 4 16 1 17 6 17 1 18 7 18 1 19 8 19 1 20 8 20 1 21 8 21 1 22 13 22 1 23 13 23 1 24 13 24 1 @MOLECULE FDBF03427 21 22 0 0 0 SMALL GASTEIGER @ATOM 1 O 5.0740 2.3550 -0.3090 O.3 1 UNK -0.4526 2 C 4.4160 1.1640 -0.3150 C.ar 1 UNK 0.1665 3 C1 3.2150 0.9060 -0.9420 C.ar 1 UNK -0.0130 4 C2 2.6930 -0.3860 -0.8370 C.ar 1 UNK -0.0439 5 C3 3.3780 -1.3780 -0.1140 C.ar 1 UNK -0.0439 6 C4 4.5930 -1.0900 0.5130 C.ar 1 UNK -0.0130 7 C5 5.0870 0.1930 0.3930 C.ar 1 UNK 0.1665 8 O1 6.2480 0.6550 0.9310 O.3 1 UNK -0.4526 9 C6 6.2340 2.0260 0.4830 C.3 1 UNK 0.2332 10 C7 2.8180 -2.7590 0.0010 C.3 1 UNK -0.0393 11 C8 1.3930 -0.6930 -1.5070 C.3 1 UNK -0.0393 12 H 2.7193 1.6412 -1.4701 H 1 UNK 0.0658 13 H1 5.1029 -1.8111 1.0469 H 1 UNK 0.0658 14 H2 6.2513 2.6642 1.3417 H 1 UNK 0.1166 15 H3 7.0930 2.1651 -0.1396 H 1 UNK 0.1166 16 H4 1.8911 -2.8134 -0.5308 H 1 UNK 0.0278 17 H5 2.6518 -2.9918 1.0321 H 1 UNK 0.0278 18 H6 3.5102 -3.4604 -0.4159 H 1 UNK 0.0278 19 H7 1.0311 0.1838 -2.0021 H 1 UNK 0.0278 20 H8 0.6800 -1.0089 -0.7744 H 1 UNK 0.0278 21 H9 1.5371 -1.4738 -2.2243 H 1 UNK 0.0278 @BOND 1 11 4 1 2 3 4 ar 3 3 2 ar 4 4 5 ar 5 2 1 1 6 2 7 ar 7 1 9 1 8 5 10 1 9 5 6 ar 10 7 6 ar 11 7 8 1 12 9 8 1 13 3 12 1 14 6 13 1 15 9 14 1 16 9 15 1 17 10 16 1 18 10 17 1 19 10 18 1 20 11 19 1 21 11 20 1 22 11 21 1 @MOLECULE FDBF03428 23 24 0 0 0 SMALL GASTEIGER @ATOM 1 O 5.0740 2.3550 -0.3090 O.3 1 UNK -0.4526 2 C 4.4160 1.1640 -0.3150 C.ar 1 UNK 0.1665 3 C1 3.2150 0.9060 -0.9420 C.ar 1 UNK -0.0123 4 C2 2.6930 -0.3860 -0.8370 C.ar 1 UNK -0.0340 5 C3 3.3780 -1.3780 -0.1140 C.ar 1 UNK -0.0432 6 C4 4.5930 -1.0900 0.5130 C.ar 1 UNK -0.0130 7 C5 5.0870 0.1930 0.3930 C.ar 1 UNK 0.1665 8 O1 6.2480 0.6550 0.9310 O.3 1 UNK -0.4526 9 C6 6.2340 2.0260 0.4830 C.3 1 UNK 0.2332 10 C7 2.8180 -2.7590 0.0010 C.3 1 UNK -0.0393 11 O2 0.2180 0.4030 0.2680 O.2 1 UNK -0.3007 12 C8 0.1660 -0.4480 -0.6230 C.2 1 UNK 0.1246 13 C9 1.3930 -0.6930 -1.5070 C.3 1 UNK 0.0283 14 H 2.7193 1.6412 -1.4701 H 1 UNK 0.0658 15 H1 5.1029 -1.8111 1.0469 H 1 UNK 0.0658 16 H2 6.2513 2.6642 1.3417 H 1 UNK 0.1166 17 H3 7.0930 2.1651 -0.1396 H 1 UNK 0.1166 18 H4 1.8911 -2.8134 -0.5308 H 1 UNK 0.0278 19 H5 2.6518 -2.9918 1.0321 H 1 UNK 0.0278 20 H6 3.5102 -3.4604 -0.4159 H 1 UNK 0.0278 21 H7 -0.6985 -0.9916 -0.7722 H 1 UNK 0.1030 22 H8 1.3987 -1.7228 -1.7976 H 1 UNK 0.0387 23 H9 1.3106 -0.0306 -2.3433 H 1 UNK 0.0387 @BOND 1 13 4 1 2 13 12 1 3 3 4 ar 4 3 2 ar 5 4 5 ar 6 12 11 2 7 2 1 1 8 2 7 ar 9 1 9 1 10 5 10 1 11 5 6 ar 12 7 6 ar 13 7 8 1 14 9 8 1 15 3 14 1 16 6 15 1 17 9 16 1 18 9 17 1 19 10 18 1 20 10 19 1 21 10 20 1 22 12 21 1 23 13 22 1 24 13 23 1 @MOLECULE FDBF03429 14 14 0 0 0 SMALL GASTEIGER @ATOM 1 S -1.3240 -1.7590 -2.4590 S.2 1 UNK -0.0938 2 C -1.0470 -1.2470 -0.8710 C.ar 1 UNK 0.0542 3 C1 -1.9860 -1.6280 0.0200 C.ar 1 UNK -0.0442 4 C2 -3.0050 -2.3900 -0.6210 C.ar 1 UNK -0.0541 5 C3 -2.7690 -2.5370 -1.9700 C.ar 1 UNK -0.0236 6 O 0.2180 0.4030 0.2680 O.2 1 UNK -0.2918 7 C4 0.1660 -0.4480 -0.6230 C.2 1 UNK 0.1666 8 C5 1.3930 -0.6930 -1.5070 C.3 1 UNK -0.0009 9 H -1.9685 -1.3992 1.0262 H 1 UNK 0.0630 10 H1 -3.8235 -2.7852 -0.1322 H 1 UNK 0.0623 11 H2 -3.3901 -3.0552 -2.6109 H 1 UNK 0.0693 12 H3 1.1713 -1.4589 -2.2205 H 1 UNK 0.0309 13 H4 2.2162 -1.0013 -0.8970 H 1 UNK 0.0309 14 H5 1.6484 0.2101 -2.0209 H 1 UNK 0.0309 @BOND 1 1 5 ar 2 1 2 ar 3 5 4 ar 4 8 7 1 5 2 7 1 6 2 3 ar 7 7 6 2 8 4 3 ar 9 3 9 1 10 4 10 1 11 5 11 1 12 8 12 1 13 8 13 1 14 8 14 1 @MOLECULE FDBF03430 11 11 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 0.1023 3 C1 -3.3230 0.9640 0.9710 C.ar 1 UNK 0.1427 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 -0.0822 6 C2 -4.3980 2.1500 -0.4700 C.ar 1 UNK 0.0988 7 C3 -4.8370 3.1600 -1.4480 C.3 1 UNK -0.0177 8 H -2.6033 0.6009 1.6154 H 1 UNK 0.1073 9 H1 -4.0626 3.8859 -1.5831 H 1 UNK 0.0294 10 H2 -5.7208 3.6442 -1.0884 H 1 UNK 0.0294 11 H3 -5.0465 2.6837 -2.3830 H 1 UNK 0.0294 @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 8 3 8 1 9 7 9 1 10 7 10 1 11 7 11 1 @MOLECULE FDBF03431 18 19 0 0 0 SMALL GASTEIGER @ATOM 1 O 5.0740 2.3550 -0.3090 O.3 1 UNK -0.4526 2 C 4.4160 1.1640 -0.3150 C.ar 1 UNK 0.1662 3 C1 3.2150 0.9060 -0.9420 C.ar 1 UNK -0.0159 4 C2 2.6930 -0.3860 -0.8370 C.ar 1 UNK -0.0551 5 C3 3.3780 -1.3780 -0.1140 C.ar 1 UNK -0.0468 6 C4 4.5930 -1.0900 0.5130 C.ar 1 UNK -0.0132 7 C5 5.0870 0.1930 0.3930 C.ar 1 UNK 0.1665 8 O1 6.2480 0.6550 0.9310 O.3 1 UNK -0.4526 9 C6 6.2340 2.0260 0.4830 C.3 1 UNK 0.2332 10 C7 2.8180 -2.7590 0.0010 C.3 1 UNK -0.0396 11 H 2.7193 1.6412 -1.4701 H 1 UNK 0.0655 12 H1 1.7964 -0.6140 -1.2944 H 1 UNK 0.0621 13 H2 5.1029 -1.8111 1.0469 H 1 UNK 0.0658 14 H3 6.2513 2.6642 1.3417 H 1 UNK 0.1166 15 H4 7.0930 2.1651 -0.1396 H 1 UNK 0.1166 16 H5 1.8911 -2.8134 -0.5308 H 1 UNK 0.0278 17 H6 2.6518 -2.9918 1.0321 H 1 UNK 0.0278 18 H7 3.5102 -3.4604 -0.4159 H 1 UNK 0.0278 @BOND 1 1 2 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 5 10 1 9 6 7 ar 10 7 8 1 11 8 9 1 12 3 11 1 13 4 12 1 14 6 13 1 15 9 14 1 16 9 15 1 17 10 16 1 18 10 17 1 19 10 18 1 @MOLECULE FDBF03432 27 27 0 0 0 SMALL GASTEIGER @ATOM 1 N 0.4610 -1.0160 0.4680 N.4 1 UNK 0.2333 2 C 1.4560 -1.7630 1.2460 C.3 1 UNK -0.0293 3 C1 2.8590 -1.1180 1.1580 C.3 1 UNK -0.0008 4 C2 3.3490 -1.0030 -0.3330 C.3 1 UNK -0.0317 5 C3 2.2100 -0.3300 -1.1570 C.3 1 UNK -0.0095 6 C4 0.8280 -0.9640 -0.9500 C.3 1 UNK -0.0319 7 C5 3.6820 -2.3900 -0.9090 C.3 1 UNK -0.0618 8 C6 2.8530 0.2280 1.9090 C.3 1 UNK -0.0573 9 C7 -0.8690 -1.6030 0.6320 C.3 1 UNK -0.0431 10 H 0.4398 -0.0601 0.8233 H 1 UNK 0.2031 11 H1 1.5106 -2.7628 0.8688 H 1 UNK 0.0817 12 H2 1.1504 -1.7539 2.2714 H 1 UNK 0.0817 13 H3 3.5753 -1.7503 1.6398 H 1 UNK 0.0352 14 H4 4.2421 -0.4157 -0.3810 H 1 UNK 0.0304 15 H5 2.1531 0.7000 -0.8727 H 1 UNK 0.0319 16 H6 2.4578 -0.4607 -2.1897 H 1 UNK 0.0319 17 H7 0.8415 -1.9598 -1.3412 H 1 UNK 0.0814 18 H8 0.1054 -0.3611 -1.4591 H 1 UNK 0.0814 19 H9 2.8092 -3.0082 -0.8775 H 1 UNK 0.0233 20 H10 4.4592 -2.8404 -0.3277 H 1 UNK 0.0233 21 H11 4.0092 -2.2862 -1.9225 H 1 UNK 0.0233 22 H12 2.1451 0.8879 1.4526 H 1 UNK 0.0234 23 H13 3.8285 0.6655 1.8648 H 1 UNK 0.0234 24 H14 2.5812 0.0650 2.9310 H 1 UNK 0.0234 25 H15 -0.8635 -2.6075 0.2633 H 1 UNK 0.0777 26 H16 -1.5837 -1.0257 0.0836 H 1 UNK 0.0777 27 H17 -1.1325 -1.6051 1.6690 H 1 UNK 0.0777 @BOND 1 5 6 1 2 5 4 1 3 6 1 1 4 7 4 1 5 4 3 1 6 1 9 1 7 1 2 1 8 3 2 1 9 3 8 1 10 1 10 1 11 2 11 1 12 2 12 1 13 3 13 1 14 4 14 1 15 5 15 1 16 5 16 1 17 6 17 1 18 6 18 1 19 7 19 1 20 7 20 1 21 7 21 1 22 8 22 1 23 8 23 1 24 8 24 1 25 9 25 1 26 9 26 1 27 9 27 1 @MOLECULE FDBF03434 38 39 0 0 0 SMALL GASTEIGER @ATOM 1 N 0.4610 -1.0160 0.4680 N.4 1 UNK 0.2333 2 C 1.4560 -1.7630 1.2460 C.3 1 UNK -0.0287 3 C1 2.8590 -1.1180 1.1580 C.3 1 UNK 0.0059 4 C2 3.3490 -1.0030 -0.3330 C.3 1 UNK 0.0052 5 C3 2.2100 -0.3300 -1.1570 C.3 1 UNK -0.0027 6 C4 0.8280 -0.9640 -0.9500 C.3 1 UNK -0.0313 7 C5 3.6820 -2.3900 -0.9090 C.3 1 UNK -0.0549 8 C6 2.8530 0.2280 1.9090 C.3 1 UNK -0.0568 9 C7 -0.8690 -1.6030 0.6320 C.3 1 UNK -0.0431 10 C8 4.6000 -0.1800 -0.4490 C.ar 1 UNK -0.0374 11 C9 5.7630 -0.5840 0.2070 C.ar 1 UNK -0.0165 12 C10 6.9250 0.1800 0.0990 C.ar 1 UNK 0.1171 13 C11 6.9240 1.3480 -0.6640 C.ar 1 UNK -0.0202 14 C12 5.7610 1.7510 -1.3200 C.ar 1 UNK -0.0580 15 C13 4.5990 0.9870 -1.2120 C.ar 1 UNK -0.0578 16 O 8.0600 -0.2130 0.7380 O.3 1 UNK -0.5068 17 H 0.4398 -0.0601 0.8233 H 1 UNK 0.2031 18 H1 1.5106 -2.7628 0.8688 H 1 UNK 0.0817 19 H2 1.1504 -1.7539 2.2714 H 1 UNK 0.0817 20 H3 3.5753 -1.7503 1.6398 H 1 UNK 0.0358 21 H4 2.1531 0.7000 -0.8727 H 1 UNK 0.0325 22 H5 2.4578 -0.4607 -2.1897 H 1 UNK 0.0325 23 H6 0.8415 -1.9598 -1.3412 H 1 UNK 0.0815 24 H7 0.1054 -0.3611 -1.4591 H 1 UNK 0.0815 25 H8 4.0121 -2.2859 -1.9215 H 1 UNK 0.0238 26 H9 2.8084 -3.0072 -0.8804 H 1 UNK 0.0238 27 H10 4.4571 -2.8417 -0.3258 H 1 UNK 0.0238 28 H11 2.1451 0.8879 1.4526 H 1 UNK 0.0234 29 H12 3.8285 0.6655 1.8648 H 1 UNK 0.0234 30 H13 2.5812 0.0650 2.9310 H 1 UNK 0.0234 31 H14 -0.8635 -2.6075 0.2633 H 1 UNK 0.0777 32 H15 -1.5837 -1.0257 0.0836 H 1 UNK 0.0777 33 H16 -1.1325 -1.6051 1.6690 H 1 UNK 0.0777 34 H17 5.7636 -1.4477 0.7719 H 1 UNK 0.0657 35 H18 7.7836 1.9136 -0.7430 H 1 UNK 0.0654 36 H19 5.7602 2.6144 -1.8853 H 1 UNK 0.0619 37 H20 3.7384 1.2856 -1.6969 H 1 UNK 0.0620 38 H21 8.8404 0.3005 0.6652 H 1 UNK 0.2921 @BOND 1 14 15 ar 2 14 13 ar 3 15 10 ar 4 5 6 1 5 5 4 1 6 6 1 1 7 7 4 1 8 13 12 ar 9 10 4 1 10 10 11 ar 11 4 3 1 12 12 11 ar 13 12 16 1 14 1 9 1 15 1 2 1 16 3 2 1 17 3 8 1 18 1 17 1 19 2 18 1 20 2 19 1 21 3 20 1 22 5 21 1 23 5 22 1 24 6 23 1 25 6 24 1 26 7 25 1 27 7 26 1 28 7 27 1 29 8 28 1 30 8 29 1 31 8 30 1 32 9 31 1 33 9 32 1 34 9 33 1 35 11 34 1 36 13 35 1 37 14 36 1 38 15 37 1 39 16 38 1 @MOLECULE FDBF03435 30 30 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.9910 -0.5800 0.3760 C.3 1 UNK -0.0245 2 N 0.4610 -1.0160 0.4680 N.4 1 UNK 0.2352 3 C1 1.4560 -1.7630 1.2460 C.3 1 UNK -0.0290 4 C2 2.8590 -1.1180 1.1580 C.3 1 UNK -0.0008 5 C3 3.3490 -1.0030 -0.3330 C.3 1 UNK -0.0317 6 C4 2.2100 -0.3300 -1.1570 C.3 1 UNK -0.0095 7 C5 0.8280 -0.9640 -0.9500 C.3 1 UNK -0.0316 8 C6 3.6820 -2.3900 -0.9090 C.3 1 UNK -0.0618 9 C7 2.8530 0.2280 1.9090 C.3 1 UNK -0.0573 10 C8 -0.8690 -1.6030 0.6320 C.3 1 UNK -0.0348 11 H -2.9417 -1.0531 0.5071 H 1 UNK 0.0281 12 H1 -1.9128 -0.2077 -0.6241 H 1 UNK 0.0281 13 H2 -1.8981 0.2316 1.0670 H 1 UNK 0.0281 14 H3 0.4398 -0.0601 0.8233 H 1 UNK 0.2033 15 H4 1.5106 -2.7628 0.8688 H 1 UNK 0.0817 16 H5 1.1504 -1.7539 2.2714 H 1 UNK 0.0817 17 H6 3.5753 -1.7503 1.6398 H 1 UNK 0.0352 18 H7 4.2421 -0.4157 -0.3810 H 1 UNK 0.0304 19 H8 2.1531 0.7000 -0.8727 H 1 UNK 0.0319 20 H9 2.4578 -0.4607 -2.1897 H 1 UNK 0.0319 21 H10 0.8415 -1.9598 -1.3412 H 1 UNK 0.0814 22 H11 0.1054 -0.3611 -1.4591 H 1 UNK 0.0814 23 H12 2.8092 -3.0082 -0.8775 H 1 UNK 0.0233 24 H13 4.4592 -2.8404 -0.3277 H 1 UNK 0.0233 25 H14 4.0092 -2.2862 -1.9225 H 1 UNK 0.0233 26 H15 2.1451 0.8879 1.4526 H 1 UNK 0.0234 27 H16 3.8285 0.6655 1.8648 H 1 UNK 0.0234 28 H17 2.5812 0.0650 2.9310 H 1 UNK 0.0234 29 H18 -0.9762 -2.4125 -0.0595 H 1 UNK 0.0812 30 H19 -0.9568 -1.9411 1.6434 H 1 UNK 0.0812 @BOND 1 6 7 1 2 6 5 1 3 7 2 1 4 8 5 1 5 5 4 1 6 1 10 1 7 2 10 1 8 2 3 1 9 4 3 1 10 4 9 1 11 1 11 1 12 1 12 1 13 1 13 1 14 2 14 1 15 3 15 1 16 3 16 1 17 4 17 1 18 5 18 1 19 6 19 1 20 6 20 1 21 7 21 1 22 7 22 1 23 8 23 1 24 8 24 1 25 8 25 1 26 9 26 1 27 9 27 1 28 9 28 1 29 10 29 1 30 10 30 1 @MOLECULE FDBF03436 34 34 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.9910 -0.5800 0.3760 C.3 1 UNK 0.0638 2 N 0.4610 -1.0160 0.4680 N.4 1 UNK 0.2358 3 C1 1.4560 -1.7630 1.2460 C.3 1 UNK -0.0290 4 C2 2.8590 -1.1180 1.1580 C.3 1 UNK -0.0008 5 C3 3.3490 -1.0030 -0.3330 C.3 1 UNK -0.0317 6 C4 2.2100 -0.3300 -1.1570 C.3 1 UNK -0.0095 7 C5 0.8280 -0.9640 -0.9500 C.3 1 UNK -0.0316 8 C6 3.6820 -2.3900 -0.9090 C.3 1 UNK -0.0618 9 C7 2.8530 0.2280 1.9090 C.3 1 UNK -0.0573 10 O -3.9370 -1.1970 1.6540 O.2 1 UNK -0.2758 11 C8 -3.3540 -1.2520 0.5710 C.2 1 UNK 0.2156 12 N1 -3.8360 -1.9050 -0.5500 N.am 1 UNK -0.3292 13 C9 -0.8690 -1.6030 0.6320 C.3 1 UNK -0.0235 14 H -1.8939 0.2343 1.0633 H 1 UNK 0.0411 15 H1 -1.9157 -0.2137 -0.6265 H 1 UNK 0.0411 16 H2 0.4398 -0.0601 0.8233 H 1 UNK 0.2033 17 H3 1.5106 -2.7628 0.8688 H 1 UNK 0.0817 18 H4 1.1504 -1.7539 2.2714 H 1 UNK 0.0817 19 H5 3.5753 -1.7503 1.6398 H 1 UNK 0.0352 20 H6 4.2421 -0.4157 -0.3810 H 1 UNK 0.0304 21 H7 2.1531 0.7000 -0.8727 H 1 UNK 0.0319 22 H8 2.4578 -0.4607 -2.1897 H 1 UNK 0.0319 23 H9 0.8415 -1.9598 -1.3412 H 1 UNK 0.0814 24 H10 0.1054 -0.3611 -1.4591 H 1 UNK 0.0814 25 H11 2.8092 -3.0082 -0.8775 H 1 UNK 0.0233 26 H12 4.4592 -2.8404 -0.3277 H 1 UNK 0.0233 27 H13 4.0092 -2.2862 -1.9225 H 1 UNK 0.0233 28 H14 2.1451 0.8879 1.4526 H 1 UNK 0.0234 29 H15 3.8285 0.6655 1.8648 H 1 UNK 0.0234 30 H16 2.5812 0.0650 2.9310 H 1 UNK 0.0234 31 H17 -3.3113 -1.9055 -1.3830 H 1 UNK 0.1449 32 H18 -4.7035 -2.3691 -0.5144 H 1 UNK 0.1449 33 H19 -0.9762 -2.4125 -0.0595 H 1 UNK 0.0819 34 H20 -0.9568 -1.9411 1.6434 H 1 UNK 0.0819 @BOND 1 6 7 1 2 6 5 1 3 7 2 1 4 8 5 1 5 12 11 am 6 5 4 1 7 1 11 1 8 1 13 1 9 2 13 1 10 2 3 1 11 11 10 2 12 4 3 1 13 4 9 1 14 1 14 1 15 1 15 1 16 2 16 1 17 3 17 1 18 3 18 1 19 4 19 1 20 5 20 1 21 6 21 1 22 6 22 1 23 7 23 1 24 7 24 1 25 8 25 1 26 8 26 1 27 8 27 1 28 9 28 1 29 9 29 1 30 9 30 1 31 12 31 1 32 12 32 1 33 13 33 1 34 13 34 1 @MOLECULE FDBF03437 33 33 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.8500 0.6900 1.2410 C.3 1 UNK -0.0605 2 C1 -1.9910 -0.5800 0.3760 C.3 1 UNK -0.0153 3 N 0.4610 -1.0160 0.4680 N.4 1 UNK 0.2354 4 C2 1.4560 -1.7630 1.2460 C.3 1 UNK -0.0290 5 C3 2.8590 -1.1180 1.1580 C.3 1 UNK -0.0008 6 C4 3.3490 -1.0030 -0.3330 C.3 1 UNK -0.0317 7 C5 2.2100 -0.3300 -1.1570 C.3 1 UNK -0.0095 8 C6 0.8280 -0.9640 -0.9500 C.3 1 UNK -0.0316 9 C7 3.6820 -2.3900 -0.9090 C.3 1 UNK -0.0618 10 C8 2.8530 0.2280 1.9090 C.3 1 UNK -0.0573 11 C9 -0.8690 -1.6030 0.6320 C.3 1 UNK -0.0321 12 H -2.6533 1.3619 1.0217 H 1 UNK 0.0232 13 H1 -0.9169 1.1670 1.0248 H 1 UNK 0.0232 14 H2 -1.8820 0.4217 2.2763 H 1 UNK 0.0232 15 H3 -2.9311 -1.0412 0.5962 H 1 UNK 0.0314 16 H4 -1.9267 -0.2806 -0.6493 H 1 UNK 0.0314 17 H5 0.4398 -0.0601 0.8233 H 1 UNK 0.2033 18 H6 1.5106 -2.7628 0.8688 H 1 UNK 0.0817 19 H7 1.1504 -1.7539 2.2714 H 1 UNK 0.0817 20 H8 3.5753 -1.7503 1.6398 H 1 UNK 0.0352 21 H9 4.2421 -0.4157 -0.3810 H 1 UNK 0.0304 22 H10 2.1531 0.7000 -0.8727 H 1 UNK 0.0319 23 H11 2.4578 -0.4607 -2.1897 H 1 UNK 0.0319 24 H12 0.8415 -1.9598 -1.3412 H 1 UNK 0.0814 25 H13 0.1054 -0.3611 -1.4591 H 1 UNK 0.0814 26 H14 2.8092 -3.0082 -0.8775 H 1 UNK 0.0233 27 H15 4.4592 -2.8404 -0.3277 H 1 UNK 0.0233 28 H16 4.0092 -2.2862 -1.9225 H 1 UNK 0.0233 29 H17 2.1451 0.8879 1.4526 H 1 UNK 0.0234 30 H18 3.8285 0.6655 1.8648 H 1 UNK 0.0234 31 H19 2.5812 0.0650 2.9310 H 1 UNK 0.0234 32 H20 -0.9762 -2.4125 -0.0595 H 1 UNK 0.0814 33 H21 -0.9568 -1.9411 1.6434 H 1 UNK 0.0814 @BOND 1 7 8 1 2 7 6 1 3 8 3 1 4 9 6 1 5 6 5 1 6 2 11 1 7 2 1 1 8 3 11 1 9 3 4 1 10 5 4 1 11 5 10 1 12 1 12 1 13 1 13 1 14 1 14 1 15 2 15 1 16 2 16 1 17 3 17 1 18 4 18 1 19 4 19 1 20 5 20 1 21 6 21 1 22 7 22 1 23 7 23 1 24 8 24 1 25 8 25 1 26 9 26 1 27 9 27 1 28 9 28 1 29 10 29 1 30 10 30 1 31 10 31 1 32 11 32 1 33 11 33 1 @MOLECULE FDBF03438 37 37 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.8500 0.6900 1.2410 C.3 1 UNK -0.0492 2 C1 -1.9910 -0.5800 0.3760 C.3 1 UNK 0.0724 3 N 0.4610 -1.0160 0.4680 N.4 1 UNK 0.2360 4 C2 1.4560 -1.7630 1.2460 C.3 1 UNK -0.0290 5 C3 2.8590 -1.1180 1.1580 C.3 1 UNK -0.0008 6 C4 3.3490 -1.0030 -0.3330 C.3 1 UNK -0.0317 7 C5 2.2100 -0.3300 -1.1570 C.3 1 UNK -0.0095 8 C6 0.8280 -0.9640 -0.9500 C.3 1 UNK -0.0316 9 C7 3.6820 -2.3900 -0.9090 C.3 1 UNK -0.0618 10 C8 2.8530 0.2280 1.9090 C.3 1 UNK -0.0573 11 O -3.9370 -1.1970 1.6540 O.2 1 UNK -0.2755 12 C9 -3.3540 -1.2520 0.5710 C.2 1 UNK 0.2184 13 N1 -3.8360 -1.9050 -0.5500 N.am 1 UNK -0.3289 14 C10 -0.8690 -1.6030 0.6320 C.3 1 UNK -0.0208 15 H -2.6533 1.3619 1.0217 H 1 UNK 0.0239 16 H1 -0.9169 1.1670 1.0248 H 1 UNK 0.0239 17 H2 -1.8820 0.4217 2.2763 H 1 UNK 0.0239 18 H3 -1.9084 -0.2477 -0.6377 H 1 UNK 0.0444 19 H4 0.4398 -0.0601 0.8233 H 1 UNK 0.2034 20 H5 1.5106 -2.7628 0.8688 H 1 UNK 0.0817 21 H6 1.1504 -1.7539 2.2714 H 1 UNK 0.0817 22 H7 3.5753 -1.7503 1.6398 H 1 UNK 0.0352 23 H8 4.2421 -0.4157 -0.3810 H 1 UNK 0.0304 24 H9 2.1531 0.7000 -0.8727 H 1 UNK 0.0319 25 H10 2.4578 -0.4607 -2.1897 H 1 UNK 0.0319 26 H11 0.8415 -1.9598 -1.3412 H 1 UNK 0.0814 27 H12 0.1054 -0.3611 -1.4591 H 1 UNK 0.0814 28 H13 2.8092 -3.0082 -0.8775 H 1 UNK 0.0233 29 H14 4.4592 -2.8404 -0.3277 H 1 UNK 0.0233 30 H15 4.0092 -2.2862 -1.9225 H 1 UNK 0.0233 31 H16 2.1451 0.8879 1.4526 H 1 UNK 0.0234 32 H17 3.8285 0.6655 1.8648 H 1 UNK 0.0234 33 H18 2.5812 0.0650 2.9310 H 1 UNK 0.0234 34 H19 -3.3113 -1.9055 -1.3830 H 1 UNK 0.1449 35 H20 -4.7035 -2.3691 -0.5144 H 1 UNK 0.1449 36 H21 -0.9762 -2.4125 -0.0595 H 1 UNK 0.0822 37 H22 -0.9568 -1.9411 1.6434 H 1 UNK 0.0822 @BOND 1 7 8 1 2 7 6 1 3 8 3 1 4 9 6 1 5 13 12 am 6 6 5 1 7 2 12 1 8 2 14 1 9 2 1 1 10 3 14 1 11 3 4 1 12 12 11 2 13 5 4 1 14 5 10 1 15 1 15 1 16 1 16 1 17 1 17 1 18 2 18 1 19 3 19 1 20 4 20 1 21 4 21 1 22 5 22 1 23 6 23 1 24 7 24 1 25 7 25 1 26 8 26 1 27 8 27 1 28 9 28 1 29 9 29 1 30 9 30 1 31 10 31 1 32 10 32 1 33 10 33 1 34 13 34 1 35 13 35 1 36 14 36 1 37 14 37 1 @MOLECULE FDBF03439 25 25 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.8500 0.6900 1.2410 C.3 1 UNK -0.0168 2 C1 -1.9910 -0.5800 0.3760 C.3 1 UNK 0.0365 3 C2 -2.6070 1.8740 0.6840 C.ar 1 UNK -0.0467 4 C3 -1.9820 2.7450 -0.2070 C.ar 1 UNK -0.0586 5 C4 -2.6800 3.8370 -0.7210 C.ar 1 UNK -0.0615 6 C5 -4.0050 4.0590 -0.3430 C.ar 1 UNK -0.0617 7 C6 -4.6300 3.1880 0.5490 C.ar 1 UNK -0.0615 8 C7 -3.9310 2.0950 1.0630 C.ar 1 UNK -0.0586 9 O -3.9370 -1.1970 1.6540 O.2 1 UNK -0.2757 10 C8 -3.3540 -1.2520 0.5710 C.2 1 UNK 0.2136 11 N -3.8360 -1.9050 -0.5500 N.am 1 UNK -0.3291 12 C9 -0.8690 -1.6030 0.6320 C.3 1 UNK -0.0538 13 H -0.8131 0.9470 1.3022 H 1 UNK 0.0320 14 H1 -2.2654 0.4692 2.2020 H 1 UNK 0.0320 15 H2 -1.9084 -0.2477 -0.6377 H 1 UNK 0.0394 16 H3 -1.0021 2.5814 -0.4863 H 1 UNK 0.0620 17 H4 -2.2169 4.4812 -1.3810 H 1 UNK 0.0618 18 H5 -4.5219 4.8672 -0.7233 H 1 UNK 0.0618 19 H6 -5.6097 3.3518 0.8290 H 1 UNK 0.0618 20 H7 -4.3935 1.4506 1.7232 H 1 UNK 0.0620 21 H8 -3.3113 -1.9055 -1.3830 H 1 UNK 0.1449 22 H9 -4.7035 -2.3691 -0.5144 H 1 UNK 0.1449 23 H10 -0.9286 -1.9525 1.6415 H 1 UNK 0.0237 24 H11 0.0812 -1.1380 0.4710 H 1 UNK 0.0237 25 H12 -0.9799 -2.4293 -0.0387 H 1 UNK 0.0237 @BOND 1 5 6 ar 2 5 4 ar 3 11 10 am 4 6 7 ar 5 4 3 ar 6 2 10 1 7 2 12 1 8 2 1 1 9 7 8 ar 10 10 9 2 11 3 8 ar 12 3 1 1 13 1 13 1 14 1 14 1 15 2 15 1 16 4 16 1 17 5 17 1 18 6 18 1 19 7 19 1 20 8 20 1 21 11 21 1 22 11 22 1 23 12 23 1 24 12 24 1 25 12 25 1 @MOLECULE FDBF03440 24 24 0 0 0 SMALL GASTEIGER @ATOM 1 N 0.4610 -1.0160 0.4680 N.4 1 UNK 0.2272 2 C 1.4560 -1.7630 1.2460 C.3 1 UNK -0.0308 3 C1 2.8590 -1.1180 1.1580 C.3 1 UNK -0.0009 4 C2 3.3490 -1.0030 -0.3330 C.3 1 UNK -0.0317 5 C3 2.2100 -0.3300 -1.1570 C.3 1 UNK -0.0096 6 C4 0.8280 -0.9640 -0.9500 C.3 1 UNK -0.0334 7 C5 3.6820 -2.3900 -0.9090 C.3 1 UNK -0.0618 8 C6 2.8530 0.2280 1.9090 C.3 1 UNK -0.0573 9 H 0.4003 -0.0648 0.8312 H 1 UNK 0.2013 10 H1 -0.4379 -1.4908 0.5520 H 1 UNK 0.2013 11 H2 1.5106 -2.7628 0.8688 H 1 UNK 0.0816 12 H3 1.1504 -1.7539 2.2714 H 1 UNK 0.0816 13 H4 3.5753 -1.7503 1.6398 H 1 UNK 0.0352 14 H5 4.2421 -0.4157 -0.3810 H 1 UNK 0.0304 15 H6 2.4598 -0.4002 -2.1951 H 1 UNK 0.0319 16 H7 2.1393 0.6818 -0.8163 H 1 UNK 0.0319 17 H8 0.0985 -0.3841 -1.4757 H 1 UNK 0.0814 18 H9 0.8625 -1.9666 -1.3221 H 1 UNK 0.0814 19 H10 2.8092 -3.0082 -0.8775 H 1 UNK 0.0233 20 H11 4.4592 -2.8404 -0.3277 H 1 UNK 0.0233 21 H12 4.0092 -2.2862 -1.9225 H 1 UNK 0.0233 22 H13 2.1451 0.8879 1.4526 H 1 UNK 0.0234 23 H14 3.8285 0.6655 1.8648 H 1 UNK 0.0234 24 H15 2.5812 0.0650 2.9310 H 1 UNK 0.0234 @BOND 1 1 2 1 2 1 6 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 1 9 1 10 1 10 1 11 2 11 1 12 2 12 1 13 3 13 1 14 4 14 1 15 5 15 1 16 5 16 1 17 6 17 1 18 6 18 1 19 7 19 1 20 7 20 1 21 7 21 1 22 8 22 1 23 8 23 1 24 8 24 1 @MOLECULE FDBF03441 24 24 0 0 0 SMALL GASTEIGER @ATOM 1 C 21.6560 -13.5520 0.2930 C.3 1 UNK -0.0436 2 C1 23.0040 -14.2930 0.4240 C.3 1 UNK -0.0471 3 C2 24.1920 -13.3140 0.5790 C.3 1 UNK -0.0154 4 C3 23.8460 -11.9410 -0.0420 C.3 1 UNK 0.1028 5 C4 22.7080 -11.2910 0.7750 C.3 1 UNK -0.0154 6 C5 21.6400 -12.3160 1.2150 C.3 1 UNK -0.0471 7 O 24.9780 -11.0590 -0.0060 O.3 1 UNK -0.4635 8 C6 25.8270 -11.2590 -1.0220 C.2 1 UNK 0.2945 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 -0.0624 11 H 21.5274 -13.2277 -0.7185 H 1 UNK 0.0298 12 H1 23.1581 -14.8869 -0.4526 H 1 UNK 0.0269 13 H2 22.9617 -14.9024 1.3025 H 1 UNK 0.0269 14 H3 24.4092 -13.1856 1.6188 H 1 UNK 0.0301 15 H4 25.0428 -13.7189 0.0720 H 1 UNK 0.0301 16 H5 23.5528 -12.0977 -1.0591 H 1 UNK 0.0733 17 H6 22.2377 -10.5415 0.1733 H 1 UNK 0.0301 18 H7 23.1400 -10.8700 1.6588 H 1 UNK 0.0301 19 H8 21.8425 -12.6247 2.2193 H 1 UNK 0.0269 20 H9 20.6763 -11.8551 1.1547 H 1 UNK 0.0269 21 H10 26.7043 -10.7158 -1.0386 H 1 UNK 0.1512 22 H11 20.6371 -14.8316 1.6865 H 1 UNK 0.0232 23 H12 20.5200 -15.3560 0.0239 H 1 UNK 0.0232 24 H13 19.5734 -13.9967 0.5799 H 1 UNK 0.0232 @BOND 1 9 8 2 2 8 7 1 3 4 7 1 4 4 3 1 5 4 5 1 6 1 2 1 7 1 10 1 8 1 6 1 9 2 3 1 10 5 6 1 11 1 11 1 12 2 12 1 13 2 13 1 14 3 14 1 15 3 15 1 16 4 16 1 17 5 17 1 18 5 18 1 19 6 19 1 20 6 20 1 21 8 21 1 22 10 22 1 23 10 23 1 24 10 24 1 @MOLECULE FDBF03442 25 25 0 0 0 SMALL GASTEIGER @ATOM 1 O 25.3780 -13.8730 0.0020 O.3 1 UNK -0.3761 2 C 25.7820 -15.0360 0.7300 C.3 1 UNK 0.0370 3 C1 21.6560 -13.5520 0.2930 C.3 1 UNK -0.0505 4 C2 23.0040 -14.2930 0.4240 C.3 1 UNK -0.0231 5 C3 24.1920 -13.3140 0.5790 C.3 1 UNK 0.0951 6 C4 23.8460 -11.9410 -0.0420 C.3 1 UNK 0.1287 7 C5 22.7080 -11.2910 0.7750 C.3 1 UNK -0.0132 8 C6 21.6400 -12.3160 1.2150 C.3 1 UNK -0.0495 9 O1 24.9780 -11.0590 -0.0060 O.3 1 UNK -0.4609 10 C7 25.8270 -11.2590 -1.0220 C.2 1 UNK 0.2946 11 O2 25.6200 -12.0490 -1.9300 O.2 1 UNK -0.2546 12 H 26.6679 -15.4430 0.2890 H 1 UNK 0.0524 13 H1 25.0002 -15.7659 0.6986 H 1 UNK 0.0524 14 H2 25.9801 -14.7692 1.7471 H 1 UNK 0.0524 15 H3 20.8608 -14.2117 0.5713 H 1 UNK 0.0266 16 H4 21.5274 -13.2348 -0.7208 H 1 UNK 0.0266 17 H5 23.1581 -14.8869 -0.4526 H 1 UNK 0.0291 18 H6 22.9617 -14.9024 1.3025 H 1 UNK 0.0291 19 H7 24.3805 -13.1586 1.6207 H 1 UNK 0.0633 20 H8 23.5528 -12.0977 -1.0591 H 1 UNK 0.0760 21 H9 22.2377 -10.5415 0.1733 H 1 UNK 0.0302 22 H10 23.1400 -10.8700 1.6588 H 1 UNK 0.0302 23 H11 21.8425 -12.6247 2.2193 H 1 UNK 0.0266 24 H12 20.6763 -11.8551 1.1547 H 1 UNK 0.0266 25 H13 26.7043 -10.7158 -1.0386 H 1 UNK 0.1512 @BOND 1 11 10 2 2 10 9 1 3 6 9 1 4 6 5 1 5 6 7 1 6 1 5 1 7 1 2 1 8 3 4 1 9 3 8 1 10 4 5 1 11 7 8 1 12 2 12 1 13 2 13 1 14 2 14 1 15 3 15 1 16 3 16 1 17 4 17 1 18 4 18 1 19 5 19 1 20 6 20 1 21 7 21 1 22 7 22 1 23 8 23 1 24 8 24 1 25 10 25 1 @MOLECULE FDBF03443 27 27 0 0 0 SMALL GASTEIGER @ATOM 1 C 27.0810 -10.4250 -0.9690 C.3 1 UNK 0.0421 2 C1 27.8100 -10.6780 0.3670 C.3 1 UNK -0.0552 3 C2 21.6560 -13.5520 0.2930 C.3 1 UNK -0.0528 4 C3 23.0040 -14.2930 0.4240 C.3 1 UNK -0.0497 5 C4 24.1920 -13.3140 0.5790 C.3 1 UNK -0.0157 6 C5 23.8460 -11.9410 -0.0420 C.3 1 UNK 0.1031 7 C6 22.7080 -11.2910 0.7750 C.3 1 UNK -0.0157 8 C7 21.6400 -12.3160 1.2150 C.3 1 UNK -0.0497 9 O 24.9780 -11.0590 -0.0060 O.3 1 UNK -0.4614 10 C8 25.8270 -11.2590 -1.0220 C.2 1 UNK 0.3071 11 O1 25.6200 -12.0490 -1.9300 O.2 1 UNK -0.2509 12 H 26.8240 -9.3891 -1.0446 H 1 UNK 0.0375 13 H1 27.7227 -10.6932 -1.7821 H 1 UNK 0.0375 14 H2 27.1681 -10.4097 1.1799 H 1 UNK 0.0235 15 H3 28.7004 -10.0858 0.4052 H 1 UNK 0.0235 16 H4 28.0671 -11.7139 0.4424 H 1 UNK 0.0235 17 H5 20.8608 -14.2117 0.5713 H 1 UNK 0.0265 18 H6 21.5274 -13.2348 -0.7208 H 1 UNK 0.0265 19 H7 23.1581 -14.8869 -0.4526 H 1 UNK 0.0266 20 H8 22.9617 -14.9024 1.3025 H 1 UNK 0.0266 21 H9 24.4092 -13.1856 1.6188 H 1 UNK 0.0301 22 H10 25.0428 -13.7189 0.0720 H 1 UNK 0.0301 23 H11 23.5528 -12.0977 -1.0591 H 1 UNK 0.0734 24 H12 22.2377 -10.5415 0.1733 H 1 UNK 0.0301 25 H13 23.1400 -10.8700 1.6588 H 1 UNK 0.0301 26 H14 21.8425 -12.6247 2.2193 H 1 UNK 0.0266 27 H15 20.6763 -11.8551 1.1547 H 1 UNK 0.0266 @BOND 1 11 10 2 2 10 1 1 3 10 9 1 4 1 2 1 5 6 9 1 6 6 5 1 7 6 7 1 8 3 4 1 9 3 8 1 10 4 5 1 11 7 8 1 12 1 12 1 13 1 13 1 14 2 14 1 15 2 15 1 16 2 16 1 17 3 17 1 18 3 18 1 19 4 19 1 20 4 20 1 21 5 21 1 22 5 22 1 23 6 23 1 24 7 24 1 25 7 25 1 26 8 26 1 27 8 27 1 @MOLECULE FDBF03444 28 28 0 0 0 SMALL GASTEIGER @ATOM 1 O 25.3780 -13.8730 0.0020 O.3 1 UNK -0.3761 2 C 25.7820 -15.0360 0.7300 C.3 1 UNK 0.0370 3 C1 21.6560 -13.5520 0.2930 C.3 1 UNK -0.0413 4 C2 23.0040 -14.2930 0.4240 C.3 1 UNK -0.0205 5 C3 24.1920 -13.3140 0.5790 C.3 1 UNK 0.0954 6 C4 23.8460 -11.9410 -0.0420 C.3 1 UNK 0.1288 7 C5 22.7080 -11.2910 0.7750 C.3 1 UNK -0.0130 8 C6 21.6400 -12.3160 1.2150 C.3 1 UNK -0.0469 9 O1 24.9780 -11.0590 -0.0060 O.3 1 UNK -0.4609 10 C7 25.8270 -11.2590 -1.0220 C.2 1 UNK 0.2946 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 -0.0623 13 H 26.6679 -15.4430 0.2890 H 1 UNK 0.0524 14 H1 25.0002 -15.7659 0.6986 H 1 UNK 0.0524 15 H2 25.9801 -14.7692 1.7471 H 1 UNK 0.0524 16 H3 21.5274 -13.2277 -0.7185 H 1 UNK 0.0299 17 H4 23.1581 -14.8869 -0.4526 H 1 UNK 0.0294 18 H5 22.9617 -14.9024 1.3025 H 1 UNK 0.0294 19 H6 24.3805 -13.1586 1.6207 H 1 UNK 0.0633 20 H7 23.5528 -12.0977 -1.0591 H 1 UNK 0.0760 21 H8 22.2377 -10.5415 0.1733 H 1 UNK 0.0302 22 H9 23.1400 -10.8700 1.6588 H 1 UNK 0.0302 23 H10 21.8425 -12.6247 2.2193 H 1 UNK 0.0269 24 H11 20.6763 -11.8551 1.1547 H 1 UNK 0.0269 25 H12 26.7043 -10.7158 -1.0386 H 1 UNK 0.1512 26 H13 20.6371 -14.8316 1.6865 H 1 UNK 0.0232 27 H14 20.5200 -15.3560 0.0239 H 1 UNK 0.0232 28 H15 19.5734 -13.9967 0.5799 H 1 UNK 0.0232 @BOND 1 11 10 2 2 10 9 1 3 6 9 1 4 6 5 1 5 6 7 1 6 1 5 1 7 1 2 1 8 3 4 1 9 3 12 1 10 3 8 1 11 4 5 1 12 7 8 1 13 2 13 1 14 2 14 1 15 2 15 1 16 3 16 1 17 4 17 1 18 4 18 1 19 5 19 1 20 6 20 1 21 7 21 1 22 7 22 1 23 8 23 1 24 8 24 1 25 10 25 1 26 12 26 1 27 12 27 1 28 12 28 1 @MOLECULE FDBF03445 30 30 0 0 0 SMALL GASTEIGER @ATOM 1 C 27.0810 -10.4250 -0.9690 C.3 1 UNK 0.0421 2 C1 27.8100 -10.6780 0.3670 C.3 1 UNK -0.0552 3 C2 21.6560 -13.5520 0.2930 C.3 1 UNK -0.0436 4 C3 23.0040 -14.2930 0.4240 C.3 1 UNK -0.0471 5 C4 24.1920 -13.3140 0.5790 C.3 1 UNK -0.0154 6 C5 23.8460 -11.9410 -0.0420 C.3 1 UNK 0.1031 7 C6 22.7080 -11.2910 0.7750 C.3 1 UNK -0.0154 8 C7 21.6400 -12.3160 1.2150 C.3 1 UNK -0.0471 9 O 24.9780 -11.0590 -0.0060 O.3 1 UNK -0.4614 10 C8 25.8270 -11.2590 -1.0220 C.2 1 UNK 0.3071 11 O1 25.6200 -12.0490 -1.9300 O.2 1 UNK -0.2509 12 C9 20.5090 -14.5070 0.6750 C.3 1 UNK -0.0624 13 H 26.8240 -9.3891 -1.0446 H 1 UNK 0.0375 14 H1 27.7227 -10.6932 -1.7821 H 1 UNK 0.0375 15 H2 27.1681 -10.4097 1.1799 H 1 UNK 0.0235 16 H3 28.7004 -10.0858 0.4052 H 1 UNK 0.0235 17 H4 28.0671 -11.7139 0.4424 H 1 UNK 0.0235 18 H5 21.5274 -13.2277 -0.7185 H 1 UNK 0.0298 19 H6 23.1581 -14.8869 -0.4526 H 1 UNK 0.0269 20 H7 22.9617 -14.9024 1.3025 H 1 UNK 0.0269 21 H8 24.4092 -13.1856 1.6188 H 1 UNK 0.0301 22 H9 25.0428 -13.7189 0.0720 H 1 UNK 0.0301 23 H10 23.5528 -12.0977 -1.0591 H 1 UNK 0.0734 24 H11 22.2377 -10.5415 0.1733 H 1 UNK 0.0301 25 H12 23.1400 -10.8700 1.6588 H 1 UNK 0.0301 26 H13 21.8425 -12.6247 2.2193 H 1 UNK 0.0269 27 H14 20.6763 -11.8551 1.1547 H 1 UNK 0.0269 28 H15 20.6371 -14.8316 1.6865 H 1 UNK 0.0232 29 H16 20.5200 -15.3560 0.0239 H 1 UNK 0.0232 30 H17 19.5734 -13.9967 0.5799 H 1 UNK 0.0232 @BOND 1 11 10 2 2 10 1 1 3 10 9 1 4 1 2 1 5 6 9 1 6 6 5 1 7 6 7 1 8 3 4 1 9 3 12 1 10 3 8 1 11 4 5 1 12 7 8 1 13 1 13 1 14 1 14 1 15 2 15 1 16 2 16 1 17 2 17 1 18 3 18 1 19 4 19 1 20 4 20 1 21 5 21 1 22 5 22 1 23 6 23 1 24 7 24 1 25 7 25 1 26 8 26 1 27 8 27 1 28 12 28 1 29 12 29 1 30 12 30 1 @MOLECULE FDBF03446 21 21 0 0 0 SMALL GASTEIGER @ATOM 1 C 21.6560 -13.5520 0.2930 C.3 1 UNK -0.0528 2 C1 23.0040 -14.2930 0.4240 C.3 1 UNK -0.0497 3 C2 24.1920 -13.3140 0.5790 C.3 1 UNK -0.0157 4 C3 23.8460 -11.9410 -0.0420 C.3 1 UNK 0.1028 5 C4 22.7080 -11.2910 0.7750 C.3 1 UNK -0.0157 6 C5 21.6400 -12.3160 1.2150 C.3 1 UNK -0.0497 7 O 24.9780 -11.0590 -0.0060 O.3 1 UNK -0.4635 8 C6 25.8270 -11.2590 -1.0220 C.2 1 UNK 0.2945 9 O1 25.6200 -12.0490 -1.9300 O.2 1 UNK -0.2546 10 H 20.8608 -14.2117 0.5713 H 1 UNK 0.0265 11 H1 21.5274 -13.2348 -0.7208 H 1 UNK 0.0265 12 H2 23.1581 -14.8869 -0.4526 H 1 UNK 0.0266 13 H3 22.9617 -14.9024 1.3025 H 1 UNK 0.0266 14 H4 25.0492 -13.7190 0.0829 H 1 UNK 0.0301 15 H5 24.3975 -13.1810 1.6206 H 1 UNK 0.0301 16 H6 23.5528 -12.0977 -1.0591 H 1 UNK 0.0733 17 H7 22.2377 -10.5415 0.1733 H 1 UNK 0.0301 18 H8 23.1400 -10.8700 1.6588 H 1 UNK 0.0301 19 H9 21.8425 -12.6247 2.2193 H 1 UNK 0.0266 20 H10 20.6763 -11.8551 1.1547 H 1 UNK 0.0266 21 H11 26.7043 -10.7158 -1.0386 H 1 UNK 0.1512 @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 8 7 8 1 9 8 9 2 10 1 10 1 11 1 11 1 12 2 12 1 13 2 13 1 14 3 14 1 15 3 15 1 16 4 16 1 17 5 17 1 18 5 18 1 19 6 19 1 20 6 20 1 21 8 21 1 @MOLECULE FDBF03447 18 18 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.5650 -0.8800 -0.9310 C.3 1 UNK -0.0216 2 N 4.9250 -0.8800 -0.1000 N.4 1 UNK 0.2290 3 C1 3.5370 -0.4790 0.1710 C.3 1 UNK -0.0253 4 C2 3.2310 -1.1970 1.4870 C.3 1 UNK -0.0052 5 C3 4.5850 -1.4030 2.1570 C.3 1 UNK -0.0075 6 C4 5.6000 -0.8040 1.1980 C.3 1 UNK -0.0332 7 H 2.8120 -0.3579 -1.8318 H 1 UNK 0.0284 8 H1 1.5676 -0.6293 -0.6355 H 1 UNK 0.0284 9 H2 2.6326 -1.9344 -1.0999 H 1 UNK 0.0284 10 H3 5.3587 -0.2426 -0.7678 H 1 UNK 0.2016 11 H4 4.9822 -1.8129 -0.5083 H 1 UNK 0.2016 12 H5 3.4248 0.5839 0.2215 H 1 UNK 0.0848 13 H6 2.7586 -2.1385 1.2992 H 1 UNK 0.0321 14 H7 2.5626 -0.6328 2.1033 H 1 UNK 0.0321 15 H8 4.6173 -0.8990 3.1003 H 1 UNK 0.0319 16 H9 4.7812 -2.4366 2.3523 H 1 UNK 0.0319 17 H10 5.8192 0.2108 1.4569 H 1 UNK 0.0814 18 H11 6.5400 -1.3151 1.2111 H 1 UNK 0.0814 @BOND 1 1 3 1 2 2 3 1 3 2 6 1 4 3 4 1 5 6 5 1 6 4 5 1 7 1 7 1 8 1 8 1 9 1 9 1 10 2 10 1 11 2 11 1 12 3 12 1 13 4 13 1 14 4 14 1 15 5 15 1 16 5 16 1 17 6 17 1 18 6 18 1 @MOLECULE FDBF03448 24 24 0 0 0 SMALL GASTEIGER @ATOM 1 C 5.5840 -0.0430 -1.0950 C.3 1 UNK -0.0346 2 C1 7.0340 -0.4390 -1.2800 C.3 1 UNK -0.0245 3 C2 2.5650 -0.8800 -0.9310 C.3 1 UNK -0.0216 4 N 4.9250 -0.8800 -0.1000 N.4 1 UNK 0.2370 5 C3 3.5370 -0.4790 0.1710 C.3 1 UNK -0.0236 6 C4 3.2310 -1.1970 1.4870 C.3 1 UNK -0.0051 7 C5 4.5850 -1.4030 2.1570 C.3 1 UNK -0.0074 8 C6 5.6000 -0.8040 1.1980 C.3 1 UNK -0.0315 9 H 5.0733 -0.1462 -2.0296 H 1 UNK 0.0812 10 H1 5.5534 0.9709 -0.7545 H 1 UNK 0.0812 11 H2 7.0864 -1.4519 -1.6209 H 1 UNK 0.0281 12 H3 7.5500 -0.3496 -0.3469 H 1 UNK 0.0281 13 H4 7.4901 0.2047 -2.0029 H 1 UNK 0.0281 14 H5 2.8120 -0.3579 -1.8318 H 1 UNK 0.0284 15 H6 1.5676 -0.6293 -0.6355 H 1 UNK 0.0284 16 H7 2.6326 -1.9344 -1.0999 H 1 UNK 0.0284 17 H8 4.9577 -1.8161 -0.5038 H 1 UNK 0.2036 18 H9 3.4248 0.5839 0.2215 H 1 UNK 0.0848 19 H10 2.7586 -2.1385 1.2992 H 1 UNK 0.0321 20 H11 2.5626 -0.6328 2.1033 H 1 UNK 0.0321 21 H12 4.6173 -0.8990 3.1003 H 1 UNK 0.0319 22 H13 4.7812 -2.4366 2.3523 H 1 UNK 0.0319 23 H14 5.8192 0.2108 1.4569 H 1 UNK 0.0814 24 H15 6.5400 -1.3151 1.2111 H 1 UNK 0.0814 @BOND 1 2 1 1 2 1 4 1 3 3 5 1 4 4 5 1 5 4 8 1 6 5 6 1 7 8 7 1 8 6 7 1 9 1 9 1 10 1 10 1 11 2 11 1 12 2 12 1 13 2 13 1 14 3 14 1 15 3 15 1 16 3 16 1 17 4 17 1 18 5 18 1 19 6 19 1 20 6 20 1 21 7 21 1 22 7 22 1 23 8 23 1 24 8 24 1 @MOLECULE FDBF03449 22 22 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.5650 -0.8800 -0.9310 C.3 1 UNK 0.0542 2 N 4.9250 -0.8800 -0.1000 N.4 1 UNK 0.2303 3 C1 3.5370 -0.4790 0.1710 C.3 1 UNK -0.0066 4 C2 3.2310 -1.1970 1.4870 C.3 1 UNK -0.0035 5 C3 4.5850 -1.4030 2.1570 C.3 1 UNK -0.0074 6 C4 5.6000 -0.8040 1.1980 C.3 1 UNK -0.0332 7 O 1.1820 1.5790 -1.4620 O.2 1 UNK -0.2795 8 C5 0.6210 0.6610 -0.8700 C.2 1 UNK 0.2001 9 N1 1.2150 -0.5630 -0.5710 N.am 1 UNK -0.3125 10 H 2.8192 -0.3558 -1.8285 H 1 UNK 0.0518 11 H1 2.6372 -1.9373 -1.0786 H 1 UNK 0.0518 12 H2 5.3587 -0.2426 -0.7678 H 1 UNK 0.2017 13 H3 4.9822 -1.8129 -0.5083 H 1 UNK 0.2017 14 H4 3.4248 0.5839 0.2215 H 1 UNK 0.0866 15 H5 2.7586 -2.1385 1.2992 H 1 UNK 0.0322 16 H6 2.5626 -0.6328 2.1033 H 1 UNK 0.0322 17 H7 4.6173 -0.8990 3.1003 H 1 UNK 0.0319 18 H8 4.7812 -2.4366 2.3523 H 1 UNK 0.0319 19 H9 5.8192 0.2108 1.4569 H 1 UNK 0.0814 20 H10 6.5400 -1.3151 1.2111 H 1 UNK 0.0814 21 H11 -0.3569 0.8062 -0.5739 H 1 UNK 0.1251 22 H12 0.6842 -1.2395 -0.0916 H 1 UNK 0.1486 @BOND 1 7 8 2 2 1 9 1 3 1 3 1 4 8 9 am 5 2 3 1 6 2 6 1 7 3 4 1 8 6 5 1 9 4 5 1 10 1 10 1 11 1 11 1 12 2 12 1 13 2 13 1 14 3 14 1 15 4 15 1 16 4 16 1 17 5 17 1 18 5 18 1 19 6 19 1 20 6 20 1 21 8 21 1 22 9 22 1 @MOLECULE FDBF03450 28 28 0 0 0 SMALL GASTEIGER @ATOM 1 C 5.5840 -0.0430 -1.0950 C.3 1 UNK -0.0345 2 C1 7.0340 -0.4390 -1.2800 C.3 1 UNK -0.0245 3 C2 2.5650 -0.8800 -0.9310 C.3 1 UNK 0.0543 4 N 4.9250 -0.8800 -0.1000 N.4 1 UNK 0.2383 5 C3 3.5370 -0.4790 0.1710 C.3 1 UNK -0.0049 6 C4 3.2310 -1.1970 1.4870 C.3 1 UNK -0.0034 7 C5 4.5850 -1.4030 2.1570 C.3 1 UNK -0.0074 8 C6 5.6000 -0.8040 1.1980 C.3 1 UNK -0.0314 9 O 1.1820 1.5790 -1.4620 O.2 1 UNK -0.2795 10 C7 0.6210 0.6610 -0.8700 C.2 1 UNK 0.2001 11 N1 1.2150 -0.5630 -0.5710 N.am 1 UNK -0.3125 12 H 5.0733 -0.1462 -2.0296 H 1 UNK 0.0812 13 H1 5.5534 0.9709 -0.7545 H 1 UNK 0.0812 14 H2 7.0864 -1.4519 -1.6209 H 1 UNK 0.0281 15 H3 7.5500 -0.3496 -0.3469 H 1 UNK 0.0281 16 H4 7.4901 0.2047 -2.0029 H 1 UNK 0.0281 17 H5 2.8192 -0.3558 -1.8285 H 1 UNK 0.0518 18 H6 2.6372 -1.9373 -1.0786 H 1 UNK 0.0518 19 H7 4.9577 -1.8161 -0.5038 H 1 UNK 0.2037 20 H8 3.4248 0.5839 0.2215 H 1 UNK 0.0867 21 H9 2.7586 -2.1385 1.2992 H 1 UNK 0.0322 22 H10 2.5626 -0.6328 2.1033 H 1 UNK 0.0322 23 H11 4.6173 -0.8990 3.1003 H 1 UNK 0.0319 24 H12 4.7812 -2.4366 2.3523 H 1 UNK 0.0319 25 H13 5.8192 0.2108 1.4569 H 1 UNK 0.0814 26 H14 6.5400 -1.3151 1.2111 H 1 UNK 0.0814 27 H15 -0.3569 0.8062 -0.5739 H 1 UNK 0.1251 28 H16 0.6842 -1.2395 -0.0916 H 1 UNK 0.1486 @BOND 1 9 10 2 2 2 1 1 3 1 4 1 4 3 11 1 5 3 5 1 6 10 11 am 7 4 5 1 8 4 8 1 9 5 6 1 10 8 7 1 11 6 7 1 12 1 12 1 13 1 13 1 14 2 14 1 15 2 15 1 16 2 16 1 17 3 17 1 18 3 18 1 19 4 19 1 20 5 20 1 21 6 21 1 22 6 22 1 23 7 23 1 24 7 24 1 25 8 25 1 26 8 26 1 27 10 27 1 28 11 28 1 @MOLECULE FDBF03451 24 25 0 0 0 SMALL GASTEIGER @ATOM 1 O -7.3360 -3.5040 -2.4210 O.3 1 UNK -0.4948 2 C -8.3320 -2.5190 -2.7220 C.3 1 UNK 0.0788 3 C1 -4.8720 -1.1670 -0.9320 C.ar 1 UNK -0.0491 4 C2 -6.0270 -1.6450 -1.5540 C.ar 1 UNK -0.0190 5 C3 -6.1800 -3.0120 -1.8080 C.ar 1 UNK 0.1250 6 C4 -5.1620 -3.8980 -1.4440 C.ar 1 UNK 0.0171 7 C5 -4.0030 -3.4250 -0.8210 C.ar 1 UNK 0.0773 8 C6 -3.8620 -2.0580 -0.5570 C.ar 1 UNK 0.0009 9 C7 -2.7100 -1.5960 0.0840 C.ar 1 UNK -0.0511 10 C8 -1.7300 -2.5200 0.4530 C.ar 1 UNK -0.0430 11 C9 -1.8990 -3.8690 0.1350 C.ar 1 UNK 0.0283 12 N -3.0260 -4.2900 -0.4750 N.ar 1 UNK -0.2546 13 C10 -5.3170 -5.3900 -1.7270 C.3 1 UNK -0.0342 14 H -9.1723 -2.9917 -3.1861 H 1 UNK 0.0660 15 H1 -7.9214 -1.7883 -3.3872 H 1 UNK 0.0660 16 H2 -8.6461 -2.0414 -1.8175 H 1 UNK 0.0660 17 H3 -4.7639 -0.1571 -0.7493 H 1 UNK 0.0625 18 H4 -6.7723 -0.9858 -1.8280 H 1 UNK 0.0654 19 H5 -2.5855 -0.5907 0.2812 H 1 UNK 0.0625 20 H6 -0.8858 -2.2075 0.9578 H 1 UNK 0.0633 21 H7 -1.1574 -4.5479 0.3680 H 1 UNK 0.0830 22 H8 -6.2584 -5.5666 -2.2040 H 1 UNK 0.0279 23 H9 -5.2760 -5.9338 -0.8064 H 1 UNK 0.0279 24 H10 -4.5252 -5.7154 -2.3690 H 1 UNK 0.0279 @BOND 1 2 1 1 2 1 5 1 3 5 4 ar 4 5 6 ar 5 13 6 1 6 4 3 ar 7 6 7 ar 8 3 8 ar 9 7 8 ar 10 7 12 ar 11 8 9 ar 12 12 11 ar 13 9 10 ar 14 11 10 ar 15 2 14 1 16 2 15 1 17 2 16 1 18 3 17 1 19 4 18 1 20 9 19 1 21 10 20 1 22 11 21 1 23 13 22 1 24 13 23 1 25 13 24 1 @MOLECULE FDBF03452 21 22 0 0 0 SMALL GASTEIGER @ATOM 1 O -2.5500 -0.2310 0.3410 O.3 1 UNK -0.5061 2 C -4.8720 -1.1670 -0.9320 C.ar 1 UNK -0.0490 3 C1 -6.0270 -1.6450 -1.5540 C.ar 1 UNK -0.0607 4 C2 -6.1800 -3.0120 -1.8080 C.ar 1 UNK -0.0568 5 C3 -5.1620 -3.8980 -1.4440 C.ar 1 UNK -0.0244 6 C4 -4.0030 -3.4250 -0.8210 C.ar 1 UNK 0.0773 7 C5 -3.8620 -2.0580 -0.5570 C.ar 1 UNK 0.0420 8 C6 -2.7100 -1.5960 0.0840 C.ar 1 UNK 0.1274 9 C7 -1.7300 -2.5200 0.4530 C.ar 1 UNK -0.0014 10 C8 -1.8990 -3.8690 0.1350 C.ar 1 UNK 0.0317 11 N -3.0260 -4.2900 -0.4750 N.ar 1 UNK -0.2545 12 C9 -5.3170 -5.3900 -1.7270 C.3 1 UNK -0.0377 13 H -3.2177 0.3751 0.0865 H 1 UNK 0.2922 14 H1 -4.7639 -0.1571 -0.7493 H 1 UNK 0.0625 15 H2 -6.7723 -0.9858 -1.8280 H 1 UNK 0.0618 16 H3 -7.0381 -3.3638 -2.2608 H 1 UNK 0.0621 17 H4 -0.8858 -2.2075 0.9578 H 1 UNK 0.0669 18 H5 -1.1574 -4.5479 0.3680 H 1 UNK 0.0831 19 H6 -6.2584 -5.5666 -2.2040 H 1 UNK 0.0278 20 H7 -5.2760 -5.9338 -0.8064 H 1 UNK 0.0278 21 H8 -4.5252 -5.7154 -2.3690 H 1 UNK 0.0278 @BOND 1 4 3 ar 2 4 5 ar 3 12 5 1 4 3 2 ar 5 5 6 ar 6 2 7 ar 7 6 7 ar 8 6 11 ar 9 7 8 ar 10 11 10 ar 11 8 1 1 12 8 9 ar 13 10 9 ar 14 1 13 1 15 2 14 1 16 3 15 1 17 4 16 1 18 9 17 1 19 10 18 1 20 12 19 1 21 12 20 1 22 12 21 1 @MOLECULE FDBF03453 17 17 0 0 0 SMALL GASTEIGER @ATOM 1 N 0.3520 -4.5500 1.0730 N.ar 1 UNK -0.2521 2 C -0.8260 -4.8290 0.4720 C.ar 1 UNK 0.0650 3 S -0.9300 -6.5120 0.1280 S.2 1 UNK -0.0836 4 C1 0.5880 -6.8030 0.7830 C.ar 1 UNK -0.0014 5 C2 1.1590 -5.6210 1.2580 C.ar 1 UNK 0.0510 6 C3 2.5300 -5.5100 1.9160 C.3 1 UNK -0.0038 7 C4 2.5850 -6.4080 3.1660 C.3 1 UNK -0.0572 8 C5 3.6240 -5.9360 0.9180 C.3 1 UNK -0.0572 9 H -1.5565 -4.1342 0.2516 H 1 UNK 0.0907 10 H1 1.0383 -7.7305 0.8284 H 1 UNK 0.0712 11 H2 2.6972 -4.4942 2.2076 H 1 UNK 0.0359 12 H3 2.4185 -7.4259 2.8815 H 1 UNK 0.0236 13 H4 1.8282 -6.1027 3.8581 H 1 UNK 0.0236 14 H5 3.5465 -6.3192 3.6269 H 1 UNK 0.0236 15 H6 3.4617 -6.9516 0.6229 H 1 UNK 0.0236 16 H7 4.5840 -5.8486 1.3824 H 1 UNK 0.0236 17 H8 3.5860 -5.3036 0.0557 H 1 UNK 0.0236 @BOND 1 3 2 ar 2 3 4 ar 3 2 1 ar 4 4 5 ar 5 8 6 1 6 1 5 ar 7 5 6 1 8 6 7 1 9 2 9 1 10 4 10 1 11 6 11 1 12 7 12 1 13 7 13 1 14 7 14 1 15 8 15 1 16 8 16 1 17 8 17 1 @MOLECULE FDBF03454 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 C 6.9330 1.4430 -2.2180 C.3 1 UNK 0.0691 2 C1 7.9310 1.5240 -3.3870 C.3 1 UNK -0.0294 3 C2 6.5510 2.2020 -3.5010 C.3 1 UNK -0.0294 4 S 7.3880 2.6070 -0.9160 S.3 1 UNK -0.0994 5 O 7.9930 1.8690 0.1750 O.3 1 UNK -0.2805 6 O1 8.0920 3.7300 -1.5040 O.3 1 UNK -0.2805 7 H 6.5005 0.6533 -1.6399 H 1 UNK 0.0531 8 H1 8.8145 2.1206 -3.2960 H 1 UNK 0.0284 9 H2 8.4738 0.8095 -3.9698 H 1 UNK 0.0284 10 H3 5.8101 1.8000 -4.1601 H 1 UNK 0.0284 11 H4 6.2100 3.1919 -3.7217 H 1 UNK 0.0284 12 H5 7.3977 1.1548 0.4516 H 1 UNK 0.2418 13 H6 7.5549 4.1114 -2.2160 H 1 UNK 0.2418 @BOND 1 3 2 1 2 3 1 1 3 2 1 1 4 1 4 1 5 6 4 1 6 4 5 1 7 1 7 1 8 2 8 1 9 2 9 1 10 3 10 1 11 3 11 1 12 5 12 1 13 6 13 1 @MOLECULE FDBF03455 25 26 0 0 0 SMALL GASTEIGER @ATOM 1 O -2.5500 -0.2310 0.3410 O.3 1 UNK -0.5061 2 O1 -7.3360 -3.5040 -2.4210 O.3 1 UNK -0.4948 3 C -8.3320 -2.5190 -2.7220 C.3 1 UNK 0.0788 4 C1 -4.8720 -1.1670 -0.9320 C.ar 1 UNK -0.0456 5 C2 -6.0270 -1.6450 -1.5540 C.ar 1 UNK -0.0189 6 C3 -6.1800 -3.0120 -1.8080 C.ar 1 UNK 0.1250 7 C4 -5.1620 -3.8980 -1.4440 C.ar 1 UNK 0.0172 8 C5 -4.0030 -3.4250 -0.8210 C.ar 1 UNK 0.0808 9 C6 -3.8620 -2.0580 -0.5570 C.ar 1 UNK 0.0423 10 C7 -2.7100 -1.5960 0.0840 C.ar 1 UNK 0.1274 11 C8 -1.7300 -2.5200 0.4530 C.ar 1 UNK -0.0014 12 C9 -1.8990 -3.8690 0.1350 C.ar 1 UNK 0.0317 13 N -3.0260 -4.2900 -0.4750 N.ar 1 UNK -0.2544 14 C10 -5.3170 -5.3900 -1.7270 C.3 1 UNK -0.0342 15 H -3.2177 0.3751 0.0865 H 1 UNK 0.2922 16 H1 -9.1723 -2.9917 -3.1861 H 1 UNK 0.0660 17 H2 -7.9214 -1.7883 -3.3872 H 1 UNK 0.0660 18 H3 -8.6461 -2.0414 -1.8175 H 1 UNK 0.0660 19 H4 -4.7639 -0.1571 -0.7493 H 1 UNK 0.0626 20 H5 -6.7723 -0.9858 -1.8280 H 1 UNK 0.0654 21 H6 -0.8858 -2.2075 0.9578 H 1 UNK 0.0669 22 H7 -1.1574 -4.5479 0.3680 H 1 UNK 0.0831 23 H8 -6.2584 -5.5666 -2.2040 H 1 UNK 0.0279 24 H9 -5.2760 -5.9338 -0.8064 H 1 UNK 0.0279 25 H10 -4.5252 -5.7154 -2.3690 H 1 UNK 0.0279 @BOND 1 3 2 1 2 2 6 1 3 6 5 ar 4 6 7 ar 5 14 7 1 6 5 4 ar 7 7 8 ar 8 4 9 ar 9 8 9 ar 10 8 13 ar 11 9 10 ar 12 13 12 ar 13 10 1 1 14 10 11 ar 15 12 11 ar 16 1 15 1 17 3 16 1 18 3 17 1 19 3 18 1 20 4 19 1 21 5 20 1 22 11 21 1 23 12 22 1 24 14 23 1 25 14 24 1 26 14 25 1 @MOLECULE FDBF03456 20 21 0 0 0 SMALL GASTEIGER @ATOM 1 C -4.8720 -1.1670 -0.9320 C.ar 1 UNK -0.0525 2 C1 -6.0270 -1.6450 -1.5540 C.ar 1 UNK -0.0608 3 C2 -6.1800 -3.0120 -1.8080 C.ar 1 UNK -0.0568 4 C3 -5.1620 -3.8980 -1.4440 C.ar 1 UNK -0.0245 5 C4 -4.0030 -3.4250 -0.8210 C.ar 1 UNK 0.0739 6 C5 -3.8620 -2.0580 -0.5570 C.ar 1 UNK 0.0006 7 C6 -2.7100 -1.5960 0.0840 C.ar 1 UNK -0.0511 8 C7 -1.7300 -2.5200 0.4530 C.ar 1 UNK -0.0430 9 C8 -1.8990 -3.8690 0.1350 C.ar 1 UNK 0.0283 10 N -3.0260 -4.2900 -0.4750 N.ar 1 UNK -0.2547 11 C9 -5.3170 -5.3900 -1.7270 C.3 1 UNK -0.0377 12 H -4.7639 -0.1571 -0.7493 H 1 UNK 0.0624 13 H1 -6.7723 -0.9858 -1.8280 H 1 UNK 0.0618 14 H2 -7.0381 -3.3638 -2.2608 H 1 UNK 0.0621 15 H3 -2.5855 -0.5907 0.2812 H 1 UNK 0.0625 16 H4 -0.8858 -2.2075 0.9578 H 1 UNK 0.0633 17 H5 -1.1574 -4.5479 0.3680 H 1 UNK 0.0830 18 H6 -6.2584 -5.5666 -2.2040 H 1 UNK 0.0278 19 H7 -5.2760 -5.9338 -0.8064 H 1 UNK 0.0278 20 H8 -4.5252 -5.7154 -2.3690 H 1 UNK 0.0278 @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 5 10 ar 9 6 7 ar 10 7 8 ar 11 8 9 ar 12 9 10 ar 13 1 12 1 14 2 13 1 15 3 14 1 16 7 15 1 17 8 16 1 18 9 17 1 19 11 18 1 20 11 19 1 21 11 20 1 @MOLECULE FDBF03457 47 49 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.3040 2.1620 1.0740 C.3 1 UNK 0.0468 2 C1 -1.6590 1.6490 1.5920 C.3 1 UNK -0.0412 3 C2 -1.6160 0.1190 1.3730 C.3 1 UNK -0.0516 4 C3 -0.1620 -0.2320 0.9760 C.3 1 UNK -0.0412 5 C4 0.6600 0.9980 1.3990 C.3 1 UNK 0.0466 6 C5 1.9290 1.2320 0.6280 C.2 1 UNK 0.2171 7 O 2.1360 0.6950 -0.4480 O.2 1 UNK -0.2755 8 N 2.7570 2.1150 1.2140 N.am 1 UNK -0.3116 9 C6 3.6960 2.8630 0.4080 C.3 1 UNK 0.0300 10 C7 3.0620 3.9880 -0.4310 C.3 1 UNK -0.0028 11 C8 3.7250 4.3100 0.9260 C.3 1 UNK -0.0260 12 C9 3.8150 4.7880 -1.4550 C.2 1 UNK -0.0830 13 C10 3.3720 5.9710 -1.8960 C.2 1 UNK -0.0876 14 C11 2.0680 6.5980 -1.4700 C.3 1 UNK -0.0347 15 C12 1.9090 6.7020 0.0620 C.3 1 UNK -0.0482 16 C13 0.4120 6.8230 0.4120 C.3 1 UNK -0.0369 17 C14 0.0450 5.9220 1.6110 C.3 1 UNK 0.0144 18 N1 -0.4550 4.6390 1.1440 N.am 1 UNK -0.3043 19 C15 0.1050 3.5080 1.6330 C.2 1 UNK 0.2191 20 O1 0.9580 3.5480 2.5050 O.2 1 UNK -0.2753 21 C16 -1.5240 4.5540 0.1630 C.3 1 UNK 0.0031 22 H -0.3190 2.3871 0.0281 H 1 UNK 0.0402 23 H1 -2.4635 2.0860 1.0382 H 1 UNK 0.0273 24 H2 -1.8204 1.9043 2.6185 H 1 UNK 0.0273 25 H3 -2.2898 -0.1607 0.5903 H 1 UNK 0.0266 26 H4 -1.9108 -0.4052 2.2580 H 1 UNK 0.0266 27 H5 -0.0863 -0.3929 -0.0791 H 1 UNK 0.0273 28 H6 0.1816 -1.1314 1.4429 H 1 UNK 0.0273 29 H7 0.9790 0.8869 2.4143 H 1 UNK 0.0401 30 H8 2.7239 2.2516 2.1884 H 1 UNK 0.1490 31 H9 4.3955 2.0881 0.1734 H 1 UNK 0.0504 32 H10 2.1255 3.9806 -0.9485 H 1 UNK 0.0361 33 H11 4.6487 4.8493 0.9557 H 1 UNK 0.0289 34 H12 3.4110 4.7985 1.8247 H 1 UNK 0.0289 35 H13 4.7008 4.4140 -1.8298 H 1 UNK 0.0572 36 H14 3.9593 6.4868 -2.5698 H 1 UNK 0.0569 37 H15 1.2649 6.0049 -1.8548 H 1 UNK 0.0307 38 H16 2.0559 7.5954 -1.8571 H 1 UNK 0.0307 39 H17 2.4302 7.5662 0.4176 H 1 UNK 0.0269 40 H18 2.3157 5.8272 0.5248 H 1 UNK 0.0269 41 H19 -0.1698 6.5291 -0.4365 H 1 UNK 0.0280 42 H20 0.2066 7.8393 0.6762 H 1 UNK 0.0280 43 H21 -0.7105 6.4035 2.1960 H 1 UNK 0.0464 44 H22 0.9202 5.7592 2.2046 H 1 UNK 0.0464 45 H23 -1.8405 5.5401 -0.1060 H 1 UNK 0.0428 46 H24 -2.3493 4.0160 0.5805 H 1 UNK 0.0428 47 H25 -1.1692 4.0433 -0.7078 H 1 UNK 0.0428 @BOND 1 1 2 1 2 1 5 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 11 1 13 10 11 1 14 10 12 1 15 12 13 2 16 13 14 1 17 14 15 1 18 15 16 1 19 16 17 1 20 17 18 1 21 18 19 am 22 18 21 1 23 19 20 2 24 1 22 1 25 2 23 1 26 2 24 1 27 3 25 1 28 3 26 1 29 4 27 1 30 4 28 1 31 5 29 1 32 8 30 1 33 9 31 1 34 10 32 1 35 11 33 1 36 11 34 1 37 12 35 1 38 13 36 1 39 14 37 1 40 14 38 1 41 15 39 1 42 15 40 1 43 16 41 1 44 16 42 1 45 17 43 1 46 17 44 1 47 21 45 1 48 21 46 1 49 21 47 1 @MOLECULE FDBF03459 18 19 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 0.2037 3 N -2.2710 -0.5610 -0.1260 N.am 1 UNK -0.2849 4 C1 -2.5830 -0.7640 1.2650 C.3 1 UNK 0.0303 5 C2 -4.0150 -0.3790 1.5020 C.3 1 UNK -0.0180 6 C3 -2.9120 0.3790 2.1860 C.3 1 UNK -0.0294 7 C4 -4.5920 0.0260 0.1730 C.3 1 UNK -0.0164 8 C5 -3.4050 0.0850 -0.8170 C.3 1 UNK 0.1132 9 N1 -2.8170 2.5720 -1.4440 N.1 1 UNK -0.1946 10 C6 -3.0760 1.4760 -1.1680 C.1 1 UNK 0.0851 11 H -0.3633 -1.3851 -0.2033 H 1 UNK 0.1254 12 H1 -1.9074 -1.5821 1.4035 H 1 UNK 0.0503 13 H2 -4.9327 -0.7430 1.9145 H 1 UNK 0.0320 14 H3 -2.6910 1.3838 1.8921 H 1 UNK 0.0286 15 H4 -2.6786 0.6248 3.2009 H 1 UNK 0.0286 16 H5 -5.0589 0.9858 0.2490 H 1 UNK 0.0296 17 H6 -5.3372 -0.6684 -0.1548 H 1 UNK 0.0296 18 H7 -3.6416 -0.4108 -1.7352 H 1 UNK 0.0659 @BOND 1 1 2 2 2 2 3 am 3 3 4 1 4 3 8 1 5 4 5 1 6 4 6 1 7 5 6 1 8 5 7 1 9 7 8 1 10 8 10 1 11 9 10 3 12 2 11 1 13 4 12 1 14 5 13 1 15 6 14 1 16 6 15 1 17 7 16 1 18 7 17 1 19 8 18 1 @MOLECULE FDBF03460 23 24 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.3320 0.0430 1.8390 C.3 1 UNK 0.0119 2 N 3.1930 0.0110 0.6520 N.4 1 UNK -0.3494 3 C1 3.2620 -1.0240 -0.2270 C.3 1 UNK 0.0083 4 C2 4.1760 -0.6780 -1.1960 C.3 1 UNK -0.0251 5 C3 4.6720 0.6180 -0.8810 C.3 1 UNK 0.0062 6 C4 4.0330 1.0280 0.2920 C.3 1 UNK 0.0493 7 C5 4.2830 2.2650 0.8950 C.3 1 UNK -0.0342 8 C6 5.2130 3.1080 0.2800 C.3 1 UNK -0.0182 9 C7 5.8650 2.7260 -0.8900 C.3 1 UNK 0.1176 10 C8 5.6060 1.4850 -1.4830 C.3 1 UNK -0.0108 11 O 6.7690 3.5690 -1.4660 O.3 1 UNK -0.5067 12 C9 4.5750 -1.5000 -2.3590 C.3 1 UNK -0.0377 13 H 1.7738 -0.8678 1.8993 H 1 UNK 0.0456 14 H1 1.6576 0.8707 1.7682 H 1 UNK 0.0456 15 H2 2.9366 0.1495 2.7154 H 1 UNK 0.0456 16 H3 2.7280 -1.9057 -0.1769 H 1 UNK 0.0812 17 H4 3.7986 2.5450 1.7622 H 1 UNK 0.0639 18 H5 5.4198 4.0280 0.6995 H 1 UNK 0.0655 19 H6 6.0927 1.2083 -2.3500 H 1 UNK 0.0661 20 H7 7.2100 3.3162 -2.2531 H 1 UNK 0.2921 21 H8 5.3029 -0.9702 -2.9373 H 1 UNK 0.0278 22 H9 3.7163 -1.7017 -2.9646 H 1 UNK 0.0278 23 H10 4.9945 -2.4228 -2.0164 H 1 UNK 0.0278 @BOND 1 12 4 1 2 10 9 1 3 10 5 1 4 11 9 1 5 4 5 1 6 4 3 1 7 9 8 1 8 5 6 1 9 3 2 1 10 8 7 1 11 6 2 1 12 6 7 1 13 2 1 1 14 1 13 1 15 1 14 1 16 1 15 1 17 3 16 1 18 7 17 1 19 8 18 1 20 10 19 1 21 11 20 1 22 12 21 1 23 12 22 1 24 12 23 1 @MOLECULE FDBF03461 27 27 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.8240 1.3410 0.6120 C.3 1 UNK -0.0245 2 C1 -4.8560 1.9110 -0.3480 C.3 1 UNK -0.0348 3 N -5.9920 0.9980 -0.4880 N.4 1 UNK 0.2350 4 C2 -6.6540 0.8230 0.8090 C.3 1 UNK -0.0319 5 C3 -8.0140 0.1190 0.8140 C.3 1 UNK -0.0125 6 C4 -8.1310 -1.0500 -0.1590 C.3 1 UNK -0.0481 7 C5 -8.5200 -0.5910 -1.5620 C.3 1 UNK -0.0481 8 C6 -7.4500 0.2030 -2.3070 C.3 1 UNK -0.0125 9 C7 -6.8850 1.4190 -1.5690 C.3 1 UNK -0.0319 10 H -3.0038 2.0225 0.6998 H 1 UNK 0.0281 11 H1 -3.4698 0.4028 0.2390 H 1 UNK 0.0281 12 H2 -4.2721 1.1966 1.5728 H 1 UNK 0.0281 13 H3 -5.2044 2.8503 0.0279 H 1 UNK 0.0812 14 H4 -4.3991 2.0414 -1.3067 H 1 UNK 0.0812 15 H5 -5.6595 0.0757 -0.7694 H 1 UNK 0.2033 16 H6 -6.7940 1.7957 1.2322 H 1 UNK 0.0814 17 H7 -6.0071 0.1748 1.3624 H 1 UNK 0.0814 18 H8 -8.1943 -0.2505 1.8019 H 1 UNK 0.0317 19 H9 -8.7320 0.8471 0.4989 H 1 UNK 0.0317 20 H10 -7.1879 -1.5530 -0.2094 H 1 UNK 0.0267 21 H11 -8.8995 -1.7023 0.1998 H 1 UNK 0.0267 22 H12 -8.7512 -1.4598 -2.1421 H 1 UNK 0.0267 23 H13 -9.3494 0.0734 -1.4374 H 1 UNK 0.0267 24 H14 -6.6368 -0.4599 -2.5173 H 1 UNK 0.0317 25 H15 -7.9327 0.5920 -3.1791 H 1 UNK 0.0317 26 H16 -7.6930 1.9864 -1.1565 H 1 UNK 0.0814 27 H17 -6.3293 2.0152 -2.2623 H 1 UNK 0.0814 @BOND 1 8 9 1 2 8 7 1 3 9 3 1 4 7 6 1 5 3 2 1 6 3 4 1 7 2 1 1 8 6 5 1 9 4 5 1 10 1 10 1 11 1 11 1 12 1 12 1 13 2 13 1 14 2 14 1 15 3 15 1 16 4 16 1 17 4 17 1 18 5 18 1 19 5 19 1 20 6 20 1 21 6 21 1 22 7 22 1 23 7 23 1 24 8 24 1 25 8 25 1 26 9 26 1 27 9 27 1 @MOLECULE FDBF03462 34 36 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.4820 -2.2350 -0.0940 C.ar 1 UNK -0.0010 2 C1 2.9920 -3.3130 0.6250 C.ar 1 UNK -0.0492 3 C2 2.2400 -4.4800 0.7520 C.ar 1 UNK -0.0196 4 C3 0.9800 -4.5660 0.1600 C.ar 1 UNK 0.1169 5 C4 0.4720 -3.4850 -0.5590 C.ar 1 UNK -0.0196 6 C5 1.2240 -2.3170 -0.6860 C.ar 1 UNK -0.0492 7 O 0.2460 -5.7060 0.2850 O.3 1 UNK -0.5068 8 C6 2.3320 0.0430 1.8390 C.3 1 UNK 0.0124 9 N 3.1930 0.0110 0.6520 N.4 1 UNK -0.3427 10 C7 3.2620 -1.0240 -0.2270 C.3 1 UNK 0.0528 11 C8 4.1760 -0.6780 -1.1960 C.3 1 UNK -0.0172 12 C9 4.6720 0.6180 -0.8810 C.3 1 UNK 0.0068 13 C10 4.0330 1.0280 0.2920 C.3 1 UNK 0.0498 14 C11 4.2830 2.2650 0.8950 C.3 1 UNK -0.0341 15 C12 5.2130 3.1080 0.2800 C.3 1 UNK -0.0182 16 C13 5.8650 2.7260 -0.8900 C.3 1 UNK 0.1176 17 C14 5.6060 1.4850 -1.4830 C.3 1 UNK -0.0107 18 O1 6.7690 3.5690 -1.4660 O.3 1 UNK -0.5067 19 C15 4.5750 -1.5000 -2.3590 C.3 1 UNK -0.0371 20 H 3.9243 -3.2482 1.0627 H 1 UNK 0.0625 21 H1 2.6157 -5.2804 1.2842 H 1 UNK 0.0654 22 H2 -0.4602 -3.5489 -0.9972 H 1 UNK 0.0654 23 H3 0.8491 -1.5156 -1.2173 H 1 UNK 0.0625 24 H4 -0.6005 -5.7641 -0.1126 H 1 UNK 0.2921 25 H5 1.7738 -0.8678 1.8993 H 1 UNK 0.0456 26 H6 1.6576 0.8707 1.7682 H 1 UNK 0.0456 27 H7 2.9366 0.1495 2.7154 H 1 UNK 0.0456 28 H8 3.7986 2.5450 1.7622 H 1 UNK 0.0639 29 H9 5.4198 4.0280 0.6995 H 1 UNK 0.0655 30 H10 6.0927 1.2083 -2.3500 H 1 UNK 0.0661 31 H11 7.2100 3.3162 -2.2531 H 1 UNK 0.2921 32 H12 5.3029 -0.9702 -2.9373 H 1 UNK 0.0278 33 H13 3.7163 -1.7017 -2.9646 H 1 UNK 0.0278 34 H14 4.9945 -2.4228 -2.0164 H 1 UNK 0.0278 @BOND 1 19 11 1 2 17 16 1 3 17 12 1 4 18 16 1 5 11 12 1 6 11 10 1 7 16 15 1 8 12 13 1 9 6 5 ar 10 6 1 ar 11 5 4 ar 12 10 1 1 13 10 9 1 14 1 2 ar 15 4 7 1 16 4 3 ar 17 15 14 1 18 13 9 1 19 13 14 1 20 2 3 ar 21 9 8 1 22 2 20 1 23 3 21 1 24 5 22 1 25 6 23 1 26 7 24 1 27 8 25 1 28 8 26 1 29 8 27 1 30 14 28 1 31 15 29 1 32 17 30 1 33 18 31 1 34 19 32 1 35 19 33 1 36 19 34 1 @MOLECULE FDBF03463 33 35 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.9930 0.6260 1.5390 C.ar 1 UNK -0.0278 2 C1 0.8930 1.7910 0.7770 C.ar 1 UNK -0.0569 3 C2 -0.3590 2.3360 0.4970 C.ar 1 UNK -0.0614 4 C3 -1.5050 1.7140 0.9810 C.ar 1 UNK -0.0617 5 C4 -1.4140 0.5530 1.7400 C.ar 1 UNK -0.0614 6 C5 -0.1610 0.0070 2.0200 C.ar 1 UNK -0.0569 7 C6 2.3320 0.0430 1.8390 C.3 1 UNK 0.0483 8 N 3.1930 0.0110 0.6520 N.4 1 UNK -0.3420 9 C7 3.2620 -1.0240 -0.2270 C.3 1 UNK 0.0090 10 C8 4.1760 -0.6780 -1.1960 C.3 1 UNK -0.0251 11 C9 4.6720 0.6180 -0.8810 C.3 1 UNK 0.0062 12 C10 4.0330 1.0280 0.2920 C.3 1 UNK 0.0498 13 C11 4.2830 2.2650 0.8950 C.3 1 UNK -0.0341 14 C12 5.2130 3.1080 0.2800 C.3 1 UNK -0.0182 15 C13 5.8650 2.7260 -0.8900 C.3 1 UNK 0.1176 16 C14 5.6060 1.4850 -1.4830 C.3 1 UNK -0.0108 17 O 6.7690 3.5690 -1.4660 O.3 1 UNK -0.5067 18 C15 4.5750 -1.5000 -2.3590 C.3 1 UNK -0.0377 19 H 1.7463 2.2491 0.4207 H 1 UNK 0.0621 20 H1 -0.4353 3.1970 -0.0668 H 1 UNK 0.0618 21 H2 -2.4318 2.1183 0.7746 H 1 UNK 0.0618 22 H3 -2.2692 0.0971 2.0947 H 1 UNK 0.0618 23 H4 -0.0878 -0.8548 2.5830 H 1 UNK 0.0621 24 H5 2.8057 0.6349 2.5941 H 1 UNK 0.0541 25 H6 2.1883 -0.9638 2.1717 H 1 UNK 0.0541 26 H7 2.7280 -1.9057 -0.1769 H 1 UNK 0.0812 27 H8 3.7986 2.5450 1.7622 H 1 UNK 0.0639 28 H9 5.4198 4.0280 0.6995 H 1 UNK 0.0655 29 H10 6.0927 1.2083 -2.3500 H 1 UNK 0.0661 30 H11 7.2100 3.3162 -2.2531 H 1 UNK 0.2921 31 H12 5.3029 -0.9702 -2.9373 H 1 UNK 0.0278 32 H13 3.7163 -1.7017 -2.9646 H 1 UNK 0.0278 33 H14 4.9945 -2.4228 -2.0164 H 1 UNK 0.0278 @BOND 1 18 10 1 2 16 15 1 3 16 11 1 4 17 15 1 5 10 11 1 6 10 9 1 7 15 14 1 8 11 12 1 9 9 8 1 10 14 13 1 11 12 8 1 12 12 13 1 13 3 2 ar 14 3 4 ar 15 8 7 1 16 2 1 ar 17 4 5 ar 18 1 7 1 19 1 6 ar 20 5 6 ar 21 2 19 1 22 3 20 1 23 4 21 1 24 5 22 1 25 6 23 1 26 7 24 1 27 7 25 1 28 9 26 1 29 13 27 1 30 14 28 1 31 16 29 1 32 17 30 1 33 18 31 1 34 18 32 1 35 18 33 1 @MOLECULE FDBF03464 34 36 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.9930 0.6260 1.5390 C.ar 1 UNK -0.0275 2 C1 0.8930 1.7910 0.7770 C.ar 1 UNK -0.0534 3 C2 -0.3590 2.3360 0.4970 C.ar 1 UNK -0.0199 4 C3 -1.5050 1.7140 0.9810 C.ar 1 UNK 0.1169 5 C4 -1.4140 0.5530 1.7400 C.ar 1 UNK -0.0199 6 C5 -0.1610 0.0070 2.0200 C.ar 1 UNK -0.0534 7 C6 2.3320 0.0430 1.8390 C.3 1 UNK 0.0483 8 N 3.1930 0.0110 0.6520 N.4 1 UNK -0.3420 9 C7 3.2620 -1.0240 -0.2270 C.3 1 UNK 0.0090 10 C8 4.1760 -0.6780 -1.1960 C.3 1 UNK -0.0251 11 C9 4.6720 0.6180 -0.8810 C.3 1 UNK 0.0062 12 C10 4.0330 1.0280 0.2920 C.3 1 UNK 0.0498 13 C11 4.2830 2.2650 0.8950 C.3 1 UNK -0.0341 14 C12 5.2130 3.1080 0.2800 C.3 1 UNK -0.0182 15 C13 5.8650 2.7260 -0.8900 C.3 1 UNK 0.1176 16 C14 5.6060 1.4850 -1.4830 C.3 1 UNK -0.0108 17 O 6.7690 3.5690 -1.4660 O.3 1 UNK -0.5067 18 C15 4.5750 -1.5000 -2.3590 C.3 1 UNK -0.0377 19 O1 -2.7350 2.2500 0.7040 O.3 1 UNK -0.5068 20 H 1.7463 2.2491 0.4207 H 1 UNK 0.0622 21 H1 -0.4353 3.1970 -0.0668 H 1 UNK 0.0654 22 H2 -2.2692 0.0971 2.0947 H 1 UNK 0.0654 23 H3 -0.0878 -0.8548 2.5830 H 1 UNK 0.0622 24 H4 2.8057 0.6349 2.5941 H 1 UNK 0.0541 25 H5 2.1883 -0.9638 2.1717 H 1 UNK 0.0541 26 H6 2.7280 -1.9057 -0.1769 H 1 UNK 0.0812 27 H7 3.7986 2.5450 1.7622 H 1 UNK 0.0639 28 H8 5.4198 4.0280 0.6995 H 1 UNK 0.0655 29 H9 6.0927 1.2083 -2.3500 H 1 UNK 0.0661 30 H10 7.2100 3.3162 -2.2531 H 1 UNK 0.2921 31 H11 5.3029 -0.9702 -2.9373 H 1 UNK 0.0278 32 H12 3.7163 -1.7017 -2.9646 H 1 UNK 0.0278 33 H13 4.9945 -2.4228 -2.0164 H 1 UNK 0.0278 34 H14 -2.8007 3.0325 0.1927 H 1 UNK 0.2921 @BOND 1 18 10 1 2 16 15 1 3 16 11 1 4 17 15 1 5 10 11 1 6 10 9 1 7 15 14 1 8 11 12 1 9 9 8 1 10 14 13 1 11 12 8 1 12 12 13 1 13 3 2 ar 14 3 4 ar 15 8 7 1 16 19 4 1 17 2 1 ar 18 4 5 ar 19 1 7 1 20 1 6 ar 21 5 6 ar 22 2 20 1 23 3 21 1 24 5 22 1 25 6 23 1 26 7 24 1 27 7 25 1 28 9 26 1 29 13 27 1 30 14 28 1 31 16 29 1 32 17 30 1 33 18 31 1 34 18 32 1 35 18 33 1 36 19 34 1 @MOLECULE FDBF03465 28 28 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.8240 1.3410 0.6120 C.3 1 UNK 0.0841 2 C1 -4.8560 1.9110 -0.3480 C.3 1 UNK -0.0082 3 N -5.9920 0.9980 -0.4880 N.4 1 UNK 0.2368 4 C2 -6.6540 0.8230 0.8090 C.3 1 UNK -0.0318 5 C3 -8.0140 0.1190 0.8140 C.3 1 UNK -0.0125 6 C4 -8.1310 -1.0500 -0.1590 C.3 1 UNK -0.0481 7 C5 -8.5200 -0.5910 -1.5620 C.3 1 UNK -0.0481 8 C6 -7.4500 0.2030 -2.3070 C.3 1 UNK -0.0125 9 C7 -6.8850 1.4190 -1.5690 C.3 1 UNK -0.0318 10 O -2.7350 2.2500 0.7040 O.3 1 UNK -0.3898 11 H -3.4754 0.3975 0.2471 H 1 UNK 0.0610 12 H1 -4.2633 1.2000 1.5774 H 1 UNK 0.0610 13 H2 -5.2044 2.8503 0.0279 H 1 UNK 0.0837 14 H3 -4.3991 2.0414 -1.3067 H 1 UNK 0.0837 15 H4 -5.6595 0.0757 -0.7694 H 1 UNK 0.2034 16 H5 -6.7940 1.7957 1.2322 H 1 UNK 0.0814 17 H6 -6.0071 0.1748 1.3624 H 1 UNK 0.0814 18 H7 -8.1943 -0.2505 1.8019 H 1 UNK 0.0317 19 H8 -8.7320 0.8471 0.4989 H 1 UNK 0.0317 20 H9 -7.1879 -1.5530 -0.2094 H 1 UNK 0.0267 21 H10 -8.8995 -1.7023 0.1998 H 1 UNK 0.0267 22 H11 -8.7512 -1.4598 -2.1421 H 1 UNK 0.0267 23 H12 -9.3494 0.0734 -1.4374 H 1 UNK 0.0267 24 H13 -6.6368 -0.4599 -2.5173 H 1 UNK 0.0317 25 H14 -7.9327 0.5920 -3.1791 H 1 UNK 0.0317 26 H15 -7.6930 1.9864 -1.1565 H 1 UNK 0.0814 27 H16 -6.3293 2.0152 -2.2623 H 1 UNK 0.0814 28 H17 -2.3416 2.3732 -0.1740 H 1 UNK 0.2096 @BOND 1 8 9 1 2 8 7 1 3 9 3 1 4 7 6 1 5 3 2 1 6 3 4 1 7 2 1 1 8 6 5 1 9 1 10 1 10 4 5 1 11 1 11 1 12 1 12 1 13 2 13 1 14 2 14 1 15 3 15 1 16 4 16 1 17 4 17 1 18 5 18 1 19 5 19 1 20 6 20 1 21 6 21 1 22 7 22 1 23 7 23 1 24 8 24 1 25 8 25 1 26 9 26 1 27 9 27 1 28 10 28 1 @MOLECULE FDBF03466 37 39 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.9930 0.6260 1.5390 C.ar 1 UNK -0.0275 2 C1 0.8930 1.7910 0.7770 C.ar 1 UNK -0.0534 3 C2 -0.3590 2.3360 0.4970 C.ar 1 UNK -0.0196 4 C3 -1.5050 1.7140 0.9810 C.ar 1 UNK 0.1201 5 C4 -1.4140 0.5530 1.7400 C.ar 1 UNK -0.0196 6 C5 -0.1610 0.0070 2.0200 C.ar 1 UNK -0.0534 7 C6 2.3320 0.0430 1.8390 C.3 1 UNK 0.0483 8 C7 -3.8240 1.3410 0.6120 C.3 1 UNK 0.0788 9 N 3.1930 0.0110 0.6520 N.4 1 UNK -0.3420 10 C8 3.2620 -1.0240 -0.2270 C.3 1 UNK 0.0090 11 C9 4.1760 -0.6780 -1.1960 C.3 1 UNK -0.0251 12 C10 4.6720 0.6180 -0.8810 C.3 1 UNK 0.0062 13 C11 4.0330 1.0280 0.2920 C.3 1 UNK 0.0498 14 C12 4.2830 2.2650 0.8950 C.3 1 UNK -0.0341 15 C13 5.2130 3.1080 0.2800 C.3 1 UNK -0.0182 16 C14 5.8650 2.7260 -0.8900 C.3 1 UNK 0.1176 17 C15 5.6060 1.4850 -1.4830 C.3 1 UNK -0.0108 18 O 6.7690 3.5690 -1.4660 O.3 1 UNK -0.5067 19 C16 4.5750 -1.5000 -2.3590 C.3 1 UNK -0.0377 20 O1 -2.7350 2.2500 0.7040 O.3 1 UNK -0.4951 21 H 1.7463 2.2491 0.4207 H 1 UNK 0.0622 22 H1 -0.4353 3.1970 -0.0668 H 1 UNK 0.0654 23 H2 -2.2692 0.0971 2.0947 H 1 UNK 0.0654 24 H3 -0.0878 -0.8548 2.5830 H 1 UNK 0.0622 25 H4 2.8057 0.6349 2.5941 H 1 UNK 0.0541 26 H5 2.1883 -0.9638 2.1717 H 1 UNK 0.0541 27 H6 -4.7216 1.8808 0.3934 H 1 UNK 0.0660 28 H7 -3.9364 0.8237 1.5419 H 1 UNK 0.0660 29 H8 -3.6337 0.6343 -0.1685 H 1 UNK 0.0660 30 H9 2.7280 -1.9057 -0.1769 H 1 UNK 0.0812 31 H10 3.7986 2.5450 1.7622 H 1 UNK 0.0639 32 H11 5.4198 4.0280 0.6995 H 1 UNK 0.0655 33 H12 6.0927 1.2083 -2.3500 H 1 UNK 0.0661 34 H13 7.2100 3.3162 -2.2531 H 1 UNK 0.2921 35 H14 5.3029 -0.9702 -2.9373 H 1 UNK 0.0278 36 H15 3.7163 -1.7017 -2.9646 H 1 UNK 0.0278 37 H16 4.9945 -2.4228 -2.0164 H 1 UNK 0.0278 @BOND 1 19 11 1 2 17 16 1 3 17 12 1 4 18 16 1 5 11 12 1 6 11 10 1 7 16 15 1 8 12 13 1 9 10 9 1 10 15 14 1 11 13 9 1 12 13 14 1 13 3 2 ar 14 3 4 ar 15 8 20 1 16 9 7 1 17 20 4 1 18 2 1 ar 19 4 5 ar 20 1 7 1 21 1 6 ar 22 5 6 ar 23 2 21 1 24 3 22 1 25 5 23 1 26 6 24 1 27 7 25 1 28 7 26 1 29 8 27 1 30 8 28 1 31 8 29 1 32 10 30 1 33 14 31 1 34 15 32 1 35 17 33 1 36 18 34 1 37 19 35 1 38 19 36 1 39 19 37 1 @MOLECULE FDBF03467 23 23 0 0 0 SMALL GASTEIGER @ATOM 1 C -7.9740 9.7980 -0.6950 C.3 1 UNK 0.0484 2 C1 -8.2240 11.2900 -0.3880 C.3 1 UNK -0.0244 3 C2 -7.0180 12.1800 -0.7480 C.3 1 UNK -0.0133 4 C3 -6.5400 11.8290 -2.1760 C.3 1 UNK 0.0837 5 C4 -6.3620 10.3050 -2.3290 C.3 1 UNK 0.0819 6 O -7.6010 9.6370 -2.0680 O.3 1 UNK -0.3743 7 C5 -5.9030 9.9820 -3.7630 C.3 1 UNK -0.0362 8 O1 -5.2990 12.4800 -2.4640 O.3 1 UNK -0.3890 9 C6 -5.8920 11.9370 0.2790 C.3 1 UNK -0.0599 10 H -8.8678 9.2420 -0.5030 H 1 UNK 0.0560 11 H1 -7.1824 9.4386 -0.0712 H 1 UNK 0.0560 12 H2 -8.4276 11.3953 0.6572 H 1 UNK 0.0291 13 H3 -9.0520 11.6093 -0.9858 H 1 UNK 0.0291 14 H4 -7.2935 13.2136 -0.7217 H 1 UNK 0.0324 15 H5 -7.2852 12.1678 -2.8651 H 1 UNK 0.0622 16 H6 -5.6261 9.9688 -1.6288 H 1 UNK 0.0619 17 H7 -6.6422 10.3202 -4.4588 H 1 UNK 0.0255 18 H8 -5.7731 8.9250 -3.8663 H 1 UNK 0.0255 19 H9 -4.9748 10.4764 -3.9603 H 1 UNK 0.0255 20 H10 -4.6214 12.1747 -1.8407 H 1 UNK 0.2099 21 H11 -5.6090 10.9053 0.2605 H 1 UNK 0.0233 22 H12 -6.2403 12.1938 1.2576 H 1 UNK 0.0233 23 H13 -5.0461 12.5434 0.0310 H 1 UNK 0.0233 @BOND 1 1 2 1 2 1 6 1 3 2 3 1 4 3 4 1 5 3 9 1 6 4 5 1 7 4 8 1 8 5 6 1 9 5 7 1 10 1 10 1 11 1 11 1 12 2 12 1 13 2 13 1 14 3 14 1 15 4 15 1 16 5 16 1 17 7 17 1 18 7 18 1 19 7 19 1 20 8 20 1 21 9 21 1 22 9 22 1 23 9 23 1 @MOLECULE FDBF03468 17 17 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.7790 0.3850 0.5280 O.2 1 UNK -0.2485 2 N 2.7910 0.7730 -0.5510 N.am 1 UNK -0.1706 3 C 2.1370 0.1990 0.4790 C.2 1 UNK 0.3465 4 N1 2.6820 -0.5400 1.4670 N.am 1 UNK -0.1706 5 C1 4.0190 -0.7030 1.3890 C.2 1 UNK 0.0155 6 C2 4.7990 -0.1670 0.3850 C.3 1 UNK 0.0196 7 C3 4.1240 0.5690 -0.5670 C.2 1 UNK 0.0155 8 C4 4.8830 1.1870 -1.6940 C.3 1 UNK -0.0280 9 C5 4.6590 -1.5180 2.4630 C.3 1 UNK -0.0280 10 H 5.5270 0.4719 0.8396 H 1 UNK 0.0381 11 H1 5.2199 -1.0019 -0.1353 H 1 UNK 0.0381 12 H2 4.2064 1.7165 -2.3317 H 1 UNK 0.0287 13 H3 5.3758 0.4205 -2.2549 H 1 UNK 0.0287 14 H4 5.6109 1.8670 -1.3033 H 1 UNK 0.0287 15 H5 5.7134 -1.5721 2.2892 H 1 UNK 0.0287 16 H6 4.2453 -2.5048 2.4563 H 1 UNK 0.0287 17 H7 4.4771 -1.0614 3.4135 H 1 UNK 0.0287 @BOND 1 8 7 1 2 7 2 2 3 7 6 1 4 2 3 1 5 6 5 1 6 3 1 2 7 3 4 1 8 5 4 2 9 5 9 1 10 6 10 1 11 6 11 1 12 8 12 1 13 8 13 1 14 8 14 1 15 9 15 1 16 9 16 1 17 9 17 1 @MOLECULE FDBF03469 21 21 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.1540 0.8320 0.4120 C.ar 1 UNK -0.0446 2 C1 -1.8480 0.6390 1.7360 C.ar 1 UNK -0.0585 3 C2 -2.5640 1.3630 2.6900 C.ar 1 UNK -0.0615 4 C3 -3.5590 2.2530 2.2880 C.ar 1 UNK -0.0617 5 C4 -3.8400 2.4200 0.9320 C.ar 1 UNK -0.0615 6 C5 -3.1250 1.6970 -0.0220 C.ar 1 UNK -0.0585 7 C6 0.1080 0.5470 -0.7130 C.3 1 UNK 0.0982 8 O 0.3350 2.1630 -2.4900 O.co2 1 UNK -0.5471 9 C7 0.1990 2.0060 -1.1500 C.2 1 UNK 0.0704 10 O1 0.1780 2.9490 -0.3690 O.co2 1 UNK -0.5471 11 O2 0.7790 0.3850 0.5280 O.3 1 UNK -0.3857 12 C8 -1.3640 0.0330 -0.6410 C.3 1 UNK 0.0037 13 H -1.1087 -0.0234 2.0182 H 1 UNK 0.0620 14 H1 -2.3570 1.2396 3.6935 H 1 UNK 0.0618 15 H2 -4.0879 2.7885 2.9941 H 1 UNK 0.0618 16 H3 -4.5769 3.0785 0.6349 H 1 UNK 0.0618 17 H4 -3.3216 1.8101 -1.0288 H 1 UNK 0.0620 18 H5 0.5897 -0.0541 -1.4557 H 1 UNK 0.0658 19 H6 0.3448 0.9288 1.2038 H 1 UNK 0.2103 20 H7 -1.3642 -1.0027 -0.3724 H 1 UNK 0.0342 21 H8 -1.8266 0.1619 -1.5972 H 1 UNK 0.0342 @BOND 1 8 9 ar 2 9 7 1 3 9 10 ar 4 7 12 1 5 7 11 1 6 12 1 1 7 6 1 ar 8 6 5 ar 9 1 2 ar 10 5 4 ar 11 2 3 ar 12 4 3 ar 13 2 13 1 14 3 14 1 15 4 15 1 16 5 16 1 17 6 17 1 18 7 18 1 19 11 19 1 20 12 20 1 21 12 21 1 @MOLECULE FDBF03470 20 20 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.3200 -1.6510 -0.0410 O.3 1 UNK -0.5062 2 C 0.9930 -2.0330 -0.0460 C.ar 1 UNK 0.1227 3 C1 0.3360 -2.1950 -1.2570 C.ar 1 UNK -0.0076 4 C2 -1.0040 -2.5810 -1.2620 C.ar 1 UNK -0.0380 5 C3 -1.6720 -2.8000 -0.0580 C.ar 1 UNK 0.0525 6 C4 -0.9990 -2.6330 1.1530 C.ar 1 UNK -0.0380 7 C5 0.3410 -2.2470 1.1590 C.ar 1 UNK -0.0076 8 C6 1.0340 -1.9650 -2.5570 C.3 1 UNK -0.0362 9 C7 1.0440 -2.0740 2.4650 C.3 1 UNK -0.0362 10 N -4.1620 -3.5160 -0.0680 N.1 1 UNK -0.1909 11 C8 -3.0450 -3.1950 -0.0640 C.1 1 UNK 0.0992 12 H 2.7683 -1.5043 -0.8506 H 1 UNK 0.2922 13 H1 -1.5016 -2.7047 -2.1576 H 1 UNK 0.0634 14 H2 -1.4931 -2.7952 2.0444 H 1 UNK 0.0634 15 H3 0.3536 -2.1428 -3.3635 H 1 UNK 0.0279 16 H4 1.8658 -2.6331 -2.6383 H 1 UNK 0.0279 17 H5 1.3827 -0.9543 -2.6007 H 1 UNK 0.0279 18 H6 2.0570 -1.7781 2.2883 H 1 UNK 0.0279 19 H7 1.0312 -2.9993 3.0022 H 1 UNK 0.0279 20 H8 0.5475 -1.3207 3.0403 H 1 UNK 0.0279 @BOND 1 8 3 1 2 4 3 ar 3 4 5 ar 4 3 2 ar 5 10 11 3 6 11 5 1 7 5 6 ar 8 2 1 1 9 2 7 ar 10 6 7 ar 11 7 9 1 12 1 12 1 13 4 13 1 14 6 14 1 15 8 15 1 16 8 16 1 17 8 17 1 18 9 18 1 19 9 19 1 20 9 20 1 @MOLECULE FDBF03471 15 15 0 0 0 SMALL GASTEIGER @ATOM 1 N 0.6870 2.6990 0.0570 N.pl3 1 UNK -0.3580 2 C -0.7070 2.4830 0.0540 C.ar 1 UNK 0.0246 3 C1 -1.5580 3.4220 -0.5290 C.ar 1 UNK -0.0398 4 C2 -2.9370 3.2080 -0.5300 C.ar 1 UNK -0.0426 5 C3 -3.4640 2.0550 0.0510 C.ar 1 UNK 0.0519 6 C4 -2.6130 1.1160 0.6340 C.ar 1 UNK -0.0426 7 C5 -1.2340 1.3300 0.6350 C.ar 1 UNK -0.0398 8 N1 -6.0240 1.6570 0.0470 N.1 1 UNK -0.1909 9 C6 -4.8760 1.8350 0.0490 C.1 1 UNK 0.0992 10 H 1.0599 3.5127 -0.3529 H 1 UNK 0.1423 11 H1 1.2870 2.0360 0.4690 H 1 UNK 0.1423 12 H2 -1.1678 4.2749 -0.9595 H 1 UNK 0.0636 13 H3 -3.5667 3.9030 -0.9607 H 1 UNK 0.0631 14 H4 -3.0032 0.2631 1.0645 H 1 UNK 0.0631 15 H5 -0.6043 0.6350 1.0657 H 1 UNK 0.0636 @BOND 1 4 3 ar 2 4 5 ar 3 3 2 ar 4 8 9 3 5 9 5 1 6 5 6 ar 7 2 1 1 8 2 7 ar 9 6 7 ar 10 1 10 1 11 1 11 1 12 3 12 1 13 4 13 1 14 6 14 1 15 7 15 1 @MOLECULE FDBF03472 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 N 5.3490 2.0670 0.0360 N.pl3 1 UNK -0.3422 2 Br 5.3540 -1.0530 -0.0330 Br 1 UNK -0.0452 3 C 3.8910 0.1470 -0.0030 C.ar 1 UNK 0.0754 4 C1 2.5890 -0.3080 -0.0120 C.ar 1 UNK 0.0466 5 N1 1.5110 0.5030 0.0080 N.ar 1 UNK -0.2425 6 C2 1.7880 1.8220 0.0370 C.ar 1 UNK 0.1181 7 N2 3.0120 2.3870 0.0480 N.ar 1 UNK -0.2200 8 C3 4.0440 1.5180 0.0270 C.ar 1 UNK 0.1334 9 H 6.1334 1.4722 0.0215 H 1 UNK 0.1437 10 H1 5.4721 3.0436 0.0568 H 1 UNK 0.1437 11 H2 2.4303 -1.3274 -0.0354 H 1 UNK 0.0842 12 H3 0.9808 2.4648 0.0523 H 1 UNK 0.1047 @BOND 1 1 8 1 2 2 3 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 1 9 1 10 1 10 1 11 4 11 1 12 6 12 1 @MOLECULE FDBF03473 19 19 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.9930 -2.0330 -0.0460 C.ar 1 UNK -0.0558 2 C1 0.3360 -2.1950 -1.2570 C.ar 1 UNK -0.0490 3 C2 -1.0040 -2.5810 -1.2620 C.ar 1 UNK -0.0414 4 C3 -1.6720 -2.8000 -0.0580 C.ar 1 UNK 0.0523 5 C4 -0.9990 -2.6330 1.1530 C.ar 1 UNK -0.0414 6 C5 0.3410 -2.2470 1.1590 C.ar 1 UNK -0.0490 7 C6 1.0340 -1.9650 -2.5570 C.3 1 UNK -0.0397 8 C7 1.0440 -2.0740 2.4650 C.3 1 UNK -0.0397 9 N -4.1620 -3.5160 -0.0680 N.1 1 UNK -0.1909 10 C8 -3.0450 -3.1950 -0.0640 C.1 1 UNK 0.0992 11 H 1.9849 -1.7481 -0.0418 H 1 UNK 0.0623 12 H1 -1.5016 -2.7047 -2.1576 H 1 UNK 0.0633 13 H2 -1.4931 -2.7952 2.0444 H 1 UNK 0.0633 14 H3 2.0477 -1.6770 -2.3715 H 1 UNK 0.0278 15 H4 0.5354 -1.1873 -3.0968 H 1 UNK 0.0278 16 H5 1.0191 -2.8659 -3.1341 H 1 UNK 0.0278 17 H6 2.0570 -1.7781 2.2883 H 1 UNK 0.0278 18 H7 1.0312 -2.9993 3.0022 H 1 UNK 0.0278 19 H8 0.5475 -1.3207 3.0403 H 1 UNK 0.0278 @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 4 10 1 8 5 6 ar 9 6 8 1 10 9 10 3 11 1 11 1 12 3 12 1 13 5 13 1 14 7 14 1 15 7 15 1 16 7 16 1 17 8 17 1 18 8 18 1 19 8 19 1 @MOLECULE FDBF03474 22 22 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.3680 -0.2330 0.0640 C.ar 1 UNK 0.1169 2 C1 4.3450 0.6870 0.4520 C.ar 1 UNK -0.0199 3 C2 4.4090 1.9430 -0.1540 C.ar 1 UNK -0.0549 4 C3 3.5220 2.2750 -1.1810 C.ar 1 UNK -0.0446 5 C4 2.5980 1.3240 -1.6230 C.ar 1 UNK -0.0549 6 C5 2.4770 0.1010 -0.9600 C.ar 1 UNK -0.0199 7 O 3.2870 -1.4660 0.7070 O.3 1 UNK -0.5068 8 C6 3.5420 3.6670 -1.8160 C.3 1 UNK -0.0215 9 C7 3.5880 3.5230 -3.3490 C.3 1 UNK -0.0587 10 C8 4.7950 4.4570 -1.3850 C.3 1 UNK -0.0587 11 H 5.0222 0.4372 1.1896 H 1 UNK 0.0654 12 H1 5.1142 2.6289 0.1579 H 1 UNK 0.0622 13 H2 2.0034 1.5263 -2.4418 H 1 UNK 0.0622 14 H3 1.7284 -0.5575 -1.2265 H 1 UNK 0.0654 15 H4 2.6333 -2.0863 0.4502 H 1 UNK 0.2921 16 H5 2.6632 4.1876 -1.4972 H 1 UNK 0.0343 17 H6 4.4773 2.9993 -3.6315 H 1 UNK 0.0235 18 H7 3.5878 4.4940 -3.7986 H 1 UNK 0.0235 19 H8 2.7308 2.9757 -3.6817 H 1 UNK 0.0235 20 H9 5.6729 3.9353 -1.7044 H 1 UNK 0.0235 21 H10 4.8060 4.5547 -0.3195 H 1 UNK 0.0235 22 H11 4.7751 5.4289 -1.8321 H 1 UNK 0.0235 @BOND 1 9 8 1 2 8 10 1 3 8 4 1 4 5 4 ar 5 5 6 ar 6 4 3 ar 7 6 1 ar 8 3 2 ar 9 1 2 ar 10 1 7 1 11 2 11 1 12 3 12 1 13 5 13 1 14 6 14 1 15 7 15 1 16 8 16 1 17 9 17 1 18 9 18 1 19 9 19 1 20 10 20 1 21 10 21 1 22 10 22 1 @MOLECULE FDBF03475 26 25 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.6800 3.9560 1.2420 C.3 1 UNK -0.0375 2 C1 -1.4370 3.2640 1.8320 C.3 1 UNK -0.0601 3 C2 -2.2890 5.3350 0.6800 C.3 1 UNK -0.0601 4 C3 -3.7010 4.1730 2.3750 C.3 1 UNK -0.0601 5 C4 -2.4000 2.5080 -0.9260 C.3 1 UNK -0.0462 6 C5 -3.2580 2.1030 -2.1390 C.3 1 UNK -0.0626 7 C6 -1.3660 3.5500 -1.4000 C.3 1 UNK -0.0626 8 C7 -3.3510 3.1000 0.1430 C.3 1 UNK -0.0458 9 H -0.7159 3.1052 1.0576 H 1 UNK 0.0235 10 H1 -1.7198 2.3225 2.2546 H 1 UNK 0.0235 11 H2 -1.0117 3.8835 2.5937 H 1 UNK 0.0235 12 H3 -1.5788 5.2097 -0.1104 H 1 UNK 0.0235 13 H4 -1.8555 5.9275 1.4584 H 1 UNK 0.0235 14 H5 -3.1610 5.8262 0.3014 H 1 UNK 0.0235 15 H6 -4.5726 4.6537 1.9824 H 1 UNK 0.0235 16 H7 -3.2657 4.7885 3.1343 H 1 UNK 0.0235 17 H8 -3.9738 3.2275 2.7952 H 1 UNK 0.0235 18 H9 -1.8759 1.6766 -0.5028 H 1 UNK 0.0296 19 H10 -3.7599 2.9656 -2.5248 H 1 UNK 0.0232 20 H11 -3.9814 1.3747 -1.8370 H 1 UNK 0.0232 21 H12 -2.6288 1.6872 -2.8981 H 1 UNK 0.0232 22 H13 -1.8749 4.3891 -1.8264 H 1 UNK 0.0232 23 H14 -0.7267 3.1089 -2.1360 H 1 UNK 0.0232 24 H15 -0.7791 3.8748 -0.5664 H 1 UNK 0.0232 25 H16 -3.8533 2.2858 0.6222 H 1 UNK 0.0273 26 H17 -4.0030 3.7644 -0.3846 H 1 UNK 0.0273 @BOND 1 6 5 1 2 7 5 1 3 5 8 1 4 8 1 1 5 3 1 1 6 1 2 1 7 1 4 1 8 2 9 1 9 2 10 1 10 2 11 1 11 3 12 1 12 3 13 1 13 3 14 1 14 4 15 1 15 4 16 1 16 4 17 1 17 5 18 1 18 6 19 1 19 6 20 1 20 6 21 1 21 7 22 1 22 7 23 1 23 7 24 1 24 8 25 1 25 8 26 1 @MOLECULE FDBF03476 25 25 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.3720 -1.0530 0.4990 C.ar 1 UNK 0.1198 2 C1 0.1000 -0.3720 -0.6280 C.ar 1 UNK -0.0197 3 C2 -0.5700 0.7630 -1.0910 C.ar 1 UNK -0.0549 4 C3 -1.6920 1.2500 -0.4150 C.ar 1 UNK -0.0443 5 C4 -2.1540 0.5740 0.7180 C.ar 1 UNK -0.0519 6 C5 -1.4940 -0.5680 1.1780 C.ar 1 UNK -0.0088 7 C6 -2.0100 -1.2820 2.4230 C.3 1 UNK -0.0362 8 O 0.2670 -2.2060 0.9530 O.3 1 UNK -0.5065 9 C7 -2.4000 2.5080 -0.9260 C.3 1 UNK -0.0215 10 C8 -3.2580 2.1030 -2.1390 C.3 1 UNK -0.0586 11 C9 -1.3660 3.5500 -1.4000 C.3 1 UNK -0.0586 12 H 0.9438 -0.7083 -1.1178 H 1 UNK 0.0654 13 H1 -0.2338 1.2457 -1.9389 H 1 UNK 0.0622 14 H2 -2.9878 0.9207 1.2177 H 1 UNK 0.0624 15 H3 -1.3906 -2.1294 2.6307 H 1 UNK 0.0279 16 H4 -3.0156 -1.6075 2.2565 H 1 UNK 0.0279 17 H5 -1.9858 -0.6100 3.2553 H 1 UNK 0.0279 18 H6 1.0191 -2.5339 0.5005 H 1 UNK 0.2921 19 H7 -2.9931 2.9295 -0.1415 H 1 UNK 0.0343 20 H8 -2.6288 1.6874 -2.8981 H 1 UNK 0.0235 21 H9 -3.7601 2.9656 -2.5247 H 1 UNK 0.0235 22 H10 -3.9813 1.3746 -1.8370 H 1 UNK 0.0235 23 H11 -0.7714 3.1310 -2.1847 H 1 UNK 0.0235 24 H12 -0.7341 3.8236 -0.5810 H 1 UNK 0.0235 25 H13 -1.8752 4.4182 -1.7631 H 1 UNK 0.0235 @BOND 1 10 9 1 2 11 9 1 3 3 2 ar 4 3 4 ar 5 9 4 1 6 2 1 ar 7 4 5 ar 8 1 8 1 9 1 6 ar 10 5 6 ar 11 6 7 1 12 2 12 1 13 3 13 1 14 5 14 1 15 7 15 1 16 7 16 1 17 7 17 1 18 8 18 1 19 9 19 1 20 10 20 1 21 10 21 1 22 10 22 1 23 11 23 1 24 11 24 1 25 11 25 1 @MOLECULE FDBF03477 25 25 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.2650 4.4580 -1.4430 C.3 1 UNK -0.0560 2 C1 3.3680 -0.2330 0.0640 C.ar 1 UNK 0.1169 3 C2 4.3450 0.6870 0.4520 C.ar 1 UNK -0.0199 4 C3 4.4090 1.9430 -0.1540 C.ar 1 UNK -0.0546 5 C4 3.5220 2.2750 -1.1810 C.ar 1 UNK -0.0418 6 C5 2.5980 1.3240 -1.6230 C.ar 1 UNK -0.0546 7 C6 2.4770 0.1010 -0.9600 C.ar 1 UNK -0.0199 8 O 3.2870 -1.4660 0.7070 O.3 1 UNK -0.5068 9 C7 3.5420 3.6670 -1.8160 C.3 1 UNK -0.0127 10 C8 3.5880 3.5230 -3.3490 C.3 1 UNK -0.0560 11 C9 4.7950 4.4570 -1.3850 C.3 1 UNK -0.0560 12 H 2.3000 5.4264 -1.8968 H 1 UNK 0.0238 13 H1 2.2090 4.5642 -0.3798 H 1 UNK 0.0238 14 H2 1.4031 3.9303 -1.7946 H 1 UNK 0.0238 15 H3 5.0222 0.4372 1.1896 H 1 UNK 0.0654 16 H4 5.1142 2.6289 0.1579 H 1 UNK 0.0622 17 H5 2.0034 1.5263 -2.4418 H 1 UNK 0.0622 18 H6 1.7284 -0.5575 -1.2265 H 1 UNK 0.0654 19 H7 2.6333 -2.0863 0.4502 H 1 UNK 0.2921 20 H8 3.6021 4.4940 -3.7982 H 1 UNK 0.0238 21 H9 2.7237 2.9880 -3.6831 H 1 UNK 0.0238 22 H10 4.4702 2.9869 -3.6306 H 1 UNK 0.0238 23 H11 4.7821 5.4239 -1.8431 H 1 UNK 0.0238 24 H12 5.6731 3.9284 -1.6923 H 1 UNK 0.0238 25 H13 4.7989 4.5667 -0.3206 H 1 UNK 0.0238 @BOND 1 10 9 1 2 9 1 1 3 9 11 1 4 9 5 1 5 6 5 ar 6 6 7 ar 7 5 4 ar 8 7 2 ar 9 4 3 ar 10 2 3 ar 11 2 8 1 12 1 12 1 13 1 13 1 14 1 14 1 15 3 15 1 16 4 16 1 17 6 17 1 18 7 18 1 19 8 19 1 20 10 20 1 21 10 21 1 22 10 22 1 23 11 23 1 24 11 24 1 25 11 25 1 @MOLECULE FDBF03478 26 26 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.3500 -0.8430 -1.3610 C.3 1 UNK -0.0362 2 C1 -0.3720 -1.0530 0.4990 C.ar 1 UNK 0.1264 3 C2 0.1000 -0.3720 -0.6280 C.ar 1 UNK -0.0085 4 C3 -0.5700 0.7630 -1.0910 C.ar 1 UNK -0.0554 5 C4 -1.6920 1.2500 -0.4150 C.ar 1 UNK -0.0610 6 C5 -2.1540 0.5740 0.7180 C.ar 1 UNK -0.0554 7 C6 -1.4940 -0.5680 1.1780 C.ar 1 UNK -0.0085 8 C7 -2.0100 -1.2820 2.4230 C.3 1 UNK -0.0362 9 O 0.2670 -2.2060 0.9530 O.3 1 UNK -0.4892 10 C8 0.3060 -3.2420 -0.0360 C.3 1 UNK 0.1126 11 C9 -1.1150 -3.7550 -0.3360 C.3 1 UNK 0.0783 12 O1 -1.0710 -4.6460 -1.4540 O.3 1 UNK -0.3917 13 H 1.5436 -0.1939 -2.1893 H 1 UNK 0.0279 14 H1 1.1999 -1.8407 -1.7172 H 1 UNK 0.0279 15 H2 2.1843 -0.8251 -0.6912 H 1 UNK 0.0279 16 H3 -0.2338 1.2457 -1.9389 H 1 UNK 0.0621 17 H4 -2.1741 2.0993 -0.7486 H 1 UNK 0.0618 18 H5 -2.9878 0.9207 1.2177 H 1 UNK 0.0621 19 H6 -1.3906 -2.1294 2.6307 H 1 UNK 0.0279 20 H7 -3.0156 -1.6075 2.2565 H 1 UNK 0.0279 21 H8 -1.9858 -0.6100 3.2553 H 1 UNK 0.0279 22 H9 0.7376 -2.8544 -0.9351 H 1 UNK 0.0720 23 H10 0.8956 -4.0537 0.3361 H 1 UNK 0.0720 24 H11 -1.4956 -4.2734 0.5192 H 1 UNK 0.0591 25 H12 -1.7539 -2.9272 -0.5630 H 1 UNK 0.0591 26 H13 -0.4916 -5.3960 -1.2472 H 1 UNK 0.2095 @BOND 1 12 11 1 2 1 3 1 3 4 3 ar 4 4 5 ar 5 3 2 ar 6 5 6 ar 7 11 10 1 8 10 9 1 9 2 9 1 10 2 7 ar 11 6 7 ar 12 7 8 1 13 1 13 1 14 1 14 1 15 1 15 1 16 4 16 1 17 5 17 1 18 6 18 1 19 8 19 1 20 8 20 1 21 8 21 1 22 10 22 1 23 10 23 1 24 11 24 1 25 11 25 1 26 12 26 1 @MOLECULE FDBF03479 28 28 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.3720 -1.0530 0.4990 C.ar 1 UNK 0.1198 2 C1 0.1000 -0.3720 -0.6280 C.ar 1 UNK -0.0196 3 C2 -0.5700 0.7630 -1.0910 C.ar 1 UNK -0.0546 4 C3 -1.6920 1.2500 -0.4150 C.ar 1 UNK -0.0415 5 C4 -2.1540 0.5740 0.7180 C.ar 1 UNK -0.0517 6 C5 -1.4940 -0.5680 1.1780 C.ar 1 UNK -0.0088 7 C6 -2.0100 -1.2820 2.4230 C.3 1 UNK -0.0362 8 O 0.2670 -2.2060 0.9530 O.3 1 UNK -0.5065 9 C7 -2.4000 2.5080 -0.9260 C.3 1 UNK -0.0127 10 C8 -3.2580 2.1030 -2.1390 C.3 1 UNK -0.0560 11 C9 -1.3660 3.5500 -1.4000 C.3 1 UNK -0.0560 12 C10 -3.3510 3.1000 0.1430 C.3 1 UNK -0.0560 13 H 0.9438 -0.7083 -1.1178 H 1 UNK 0.0654 14 H1 -0.2338 1.2457 -1.9389 H 1 UNK 0.0622 15 H2 -2.9878 0.9207 1.2177 H 1 UNK 0.0624 16 H3 -1.3906 -2.1294 2.6307 H 1 UNK 0.0279 17 H4 -3.0156 -1.6075 2.2565 H 1 UNK 0.0279 18 H5 -1.9858 -0.6100 3.2553 H 1 UNK 0.0279 19 H6 1.0191 -2.5339 0.5005 H 1 UNK 0.2921 20 H7 -2.6286 1.6887 -2.8987 H 1 UNK 0.0238 21 H8 -3.7612 2.9653 -2.5238 H 1 UNK 0.0238 22 H9 -3.9804 1.3736 -1.8373 H 1 UNK 0.0238 23 H10 -0.7269 3.1089 -2.1361 H 1 UNK 0.0238 24 H11 -0.7790 3.8747 -0.5664 H 1 UNK 0.0238 25 H12 -1.8749 4.3891 -1.8263 H 1 UNK 0.0238 26 H13 -3.8266 3.9750 -0.2481 H 1 UNK 0.0238 27 H14 -2.7891 3.3594 1.0158 H 1 UNK 0.0238 28 H15 -4.0944 2.3746 0.4000 H 1 UNK 0.0238 @BOND 1 10 9 1 2 11 9 1 3 3 2 ar 4 3 4 ar 5 9 4 1 6 9 12 1 7 2 1 ar 8 4 5 ar 9 1 8 1 10 1 6 ar 11 5 6 ar 12 6 7 1 13 2 13 1 14 3 14 1 15 5 15 1 16 7 16 1 17 7 17 1 18 7 18 1 19 8 19 1 20 10 20 1 21 10 21 1 22 10 22 1 23 11 23 1 24 11 24 1 25 11 25 1 26 12 26 1 27 12 27 1 28 12 28 1 @MOLECULE FDBF03480 27 28 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.3680 -0.2330 0.0640 C.ar 1 UNK 0.1203 2 C1 4.3450 0.6870 0.4520 C.ar 1 UNK -0.0015 3 C2 4.4090 1.9430 -0.1540 C.ar 1 UNK -0.0548 4 C3 3.5220 2.2750 -1.1810 C.ar 1 UNK -0.0613 5 C4 2.5980 1.3240 -1.6230 C.ar 1 UNK -0.0583 6 C5 2.4770 0.1010 -0.9600 C.ar 1 UNK -0.0199 7 O 3.2870 -1.4660 0.7070 O.3 1 UNK -0.5065 8 C6 5.3520 0.3240 1.5370 C.3 1 UNK 0.0045 9 O1 6.4940 -2.2950 1.2670 O.3 1 UNK -0.5065 10 C7 7.2230 -1.2120 0.7700 C.ar 1 UNK 0.1203 11 C8 8.4780 -1.3970 0.1800 C.ar 1 UNK -0.0199 12 C9 9.1780 -0.3110 -0.3520 C.ar 1 UNK -0.0583 13 C10 8.6250 0.9720 -0.3110 C.ar 1 UNK -0.0613 14 C11 7.3920 1.1610 0.3180 C.ar 1 UNK -0.0548 15 C12 6.6950 0.0790 0.8590 C.ar 1 UNK -0.0015 16 H 5.1142 2.6289 0.1579 H 1 UNK 0.0622 17 H1 3.5488 3.2136 -1.6093 H 1 UNK 0.0618 18 H2 2.0034 1.5263 -2.4418 H 1 UNK 0.0619 19 H3 1.7284 -0.5575 -1.2265 H 1 UNK 0.0654 20 H4 2.6333 -2.0863 0.4502 H 1 UNK 0.2921 21 H5 5.0346 -0.5612 2.0475 H 1 UNK 0.0364 22 H6 5.4324 1.1146 2.2535 H 1 UNK 0.0364 23 H7 6.8447 -3.1620 1.2091 H 1 UNK 0.2921 24 H8 8.8897 -2.3424 0.1374 H 1 UNK 0.0654 25 H9 10.1071 -0.4568 -0.7769 H 1 UNK 0.0619 26 H10 9.1209 1.7691 -0.7397 H 1 UNK 0.0618 27 H11 6.9923 2.1102 0.3834 H 1 UNK 0.0622 @BOND 1 5 4 ar 2 5 6 ar 3 4 3 ar 4 6 1 ar 5 12 13 ar 6 12 11 ar 7 13 14 ar 8 3 2 ar 9 1 2 ar 10 1 7 1 11 11 10 ar 12 14 15 ar 13 2 8 1 14 10 15 ar 15 10 9 1 16 15 8 1 17 3 16 1 18 4 17 1 19 5 18 1 20 6 19 1 21 7 20 1 22 8 21 1 23 8 22 1 24 9 23 1 25 11 24 1 26 12 25 1 27 13 26 1 28 14 27 1 @MOLECULE FDBF03481 18 18 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.8260 2.7490 0.8050 C.3 1 UNK -0.0362 2 C1 -0.8480 0.6660 -0.5990 C.3 1 UNK 0.0766 3 O 0.4510 0.9060 -0.0490 O.3 1 UNK -0.3716 4 C2 0.6440 2.3210 -0.0850 C.3 1 UNK 0.0843 5 C3 -0.7000 2.8730 0.4250 C.3 1 UNK 0.1089 6 C4 -1.7120 1.8510 -0.1220 C.3 1 UNK 0.1067 7 O1 -2.4000 2.4060 -1.2460 O.3 1 UNK -0.3869 8 O2 -0.7460 2.8160 1.8550 O.3 1 UNK -0.3866 9 H 2.7342 2.3426 0.4115 H 1 UNK 0.0255 10 H1 1.6738 2.3848 1.7995 H 1 UNK 0.0255 11 H2 1.8911 3.8169 0.8223 H 1 UNK 0.0255 12 H3 -0.8043 0.6394 -1.6678 H 1 UNK 0.0586 13 H4 -1.2490 -0.2747 -0.2840 H 1 UNK 0.0586 14 H5 0.8944 2.6898 -1.0577 H 1 UNK 0.0620 15 H6 -0.8745 3.8859 0.1275 H 1 UNK 0.0646 16 H7 -2.4406 1.5703 0.6096 H 1 UNK 0.0643 17 H8 -1.7559 2.6676 -1.9225 H 1 UNK 0.2100 18 H9 -0.5899 1.9044 2.1474 H 1 UNK 0.2100 @BOND 1 7 6 1 2 2 6 1 3 2 3 1 4 6 5 1 5 4 3 1 6 4 5 1 7 4 1 1 8 5 8 1 9 1 9 1 10 1 10 1 11 1 11 1 12 2 12 1 13 2 13 1 14 4 14 1 15 5 15 1 16 6 16 1 17 7 17 1 18 8 18 1 @MOLECULE FDBF03482 11 10 0 0 0 SMALL GASTEIGER @ATOM 1 C -7.4530 -0.2170 -0.0800 C.3 1 UNK 0.0400 2 C1 -7.4710 -1.0050 -1.4040 C.3 1 UNK -0.0571 3 C2 -7.9050 -1.1190 1.0850 C.3 1 UNK 0.3899 4 F -9.1450 -1.6170 0.8320 F 1 UNK -0.1708 5 F1 -7.9400 -0.3840 2.2290 F 1 UNK -0.1708 6 F2 -7.0260 -2.1450 1.2380 F 1 UNK -0.1708 7 H -8.1167 0.6187 -0.1575 H 1 UNK 0.0349 8 H1 -6.4563 0.1230 0.1093 H 1 UNK 0.0349 9 H2 -8.4649 -1.3489 -1.6009 H 1 UNK 0.0232 10 H3 -6.8116 -1.8443 -1.3285 H 1 UNK 0.0232 11 H4 -7.1490 -0.3690 -2.2020 H 1 UNK 0.0232 @BOND 1 2 1 1 2 1 3 1 3 4 3 1 4 3 6 1 5 3 5 1 6 1 7 1 7 1 8 1 8 2 9 1 9 2 10 1 10 2 11 1 @MOLECULE FDBF03483 12 11 0 0 0 SMALL GASTEIGER @ATOM 1 C -7.4530 -0.2170 -0.0800 C.3 1 UNK 0.0516 2 C1 -7.4710 -1.0050 -1.4040 C.3 1 UNK -0.0012 3 S -6.0460 -0.4640 -2.3940 S.3 1 UNK -0.1780 4 C2 -7.9050 -1.1190 1.0850 C.3 1 UNK 0.3909 5 F -9.1450 -1.6170 0.8320 F 1 UNK -0.1707 6 F1 -7.9400 -0.3840 2.2290 F 1 UNK -0.1707 7 F2 -7.0260 -2.1450 1.2380 F 1 UNK -0.1707 8 H -8.1167 0.6187 -0.1575 H 1 UNK 0.0360 9 H1 -6.4563 0.1230 0.1093 H 1 UNK 0.0360 10 H2 -7.3980 -2.0536 -1.2042 H 1 UNK 0.0377 11 H3 -8.3832 -0.8245 -1.9333 H 1 UNK 0.0377 12 H4 -4.8983 -0.7019 -1.7043 H 1 UNK 0.1016 @BOND 1 3 2 1 2 2 1 1 3 1 4 1 4 5 4 1 5 4 7 1 6 4 6 1 7 1 8 1 8 1 9 1 9 2 10 1 10 2 11 1 11 3 12 1 @MOLECULE FDBF03484 19 20 0 0 0 SMALL GASTEIGER @ATOM 1 N 5.4190 -2.4510 0.3120 N.pl3 1 UNK -0.3565 2 Cl 6.5690 0.2800 -0.3970 Cl 1 UNK -0.0816 3 C 4.8950 -0.1190 -0.2320 C.ar 1 UNK 0.0620 4 C1 3.9480 0.9000 -0.4260 C.ar 1 UNK -0.0381 5 C2 2.5830 0.6360 -0.3000 C.ar 1 UNK -0.0182 6 C3 2.2050 -0.6560 0.0090 C.ar 1 UNK 0.1256 7 O 0.9070 -1.0700 0.1740 O.3 1 UNK -0.4913 8 C4 1.0080 -2.5140 0.2000 C.3 1 UNK 0.0937 9 C5 2.4320 -2.9110 0.5910 C.3 1 UNK 0.0119 10 C6 3.1340 -1.6670 0.2040 C.ar 1 UNK 0.0195 11 C7 4.4890 -1.4170 0.0930 C.ar 1 UNK 0.0499 12 H 6.3835 -2.2706 0.2324 H 1 UNK 0.1424 13 H1 5.1048 -3.3545 0.5448 H 1 UNK 0.1424 14 H2 4.2643 1.8531 -0.6640 H 1 UNK 0.0634 15 H3 1.8807 1.3804 -0.4331 H 1 UNK 0.0655 16 H4 0.7804 -2.9063 -0.7691 H 1 UNK 0.0700 17 H5 0.3155 -2.9102 0.9130 H 1 UNK 0.0700 18 H6 2.7794 -3.7570 0.0356 H 1 UNK 0.0348 19 H7 2.5618 -3.2150 1.6087 H 1 UNK 0.0348 @BOND 1 1 11 1 2 2 3 1 3 3 4 ar 4 3 11 ar 5 4 5 ar 6 5 6 ar 7 6 7 1 8 6 10 ar 9 7 8 1 10 8 9 1 11 9 10 1 12 10 11 ar 13 1 12 1 14 1 13 1 15 4 14 1 16 5 15 1 17 8 16 1 18 8 17 1 19 9 18 1 20 9 19 1 @MOLECULE FDBF03485 26 27 0 0 0 SMALL GASTEIGER @ATOM 1 N -6.5720 -0.9550 -0.7950 N.ar 1 UNK -0.2705 2 N1 -5.4120 -1.0290 -1.4760 N.ar 1 UNK -0.1712 3 C -4.4740 -0.6350 -0.5960 C.ar 1 UNK 0.0947 4 C1 -5.1110 -0.3150 0.6590 C.ar 1 UNK 0.0228 5 C2 -6.4500 -0.5300 0.4960 C.ar 1 UNK 0.0436 6 C3 -4.4980 0.1290 1.8240 C.ar 1 UNK -0.0491 7 C4 -3.1050 0.2430 1.6480 C.ar 1 UNK -0.0401 8 C5 -2.4280 -0.0620 0.4250 C.ar 1 UNK 0.0290 9 C6 -3.0810 -0.5120 -0.7430 C.ar 1 UNK -0.0131 10 C7 -7.7980 -1.3190 -1.4680 C.3 1 UNK 0.0305 11 C8 -7.6040 -0.3840 1.4030 C.3 1 UNK -0.0221 12 N2 -1.0160 0.0970 0.3860 N.pl3 1 UNK -0.3468 13 C9 -0.2510 -1.1510 0.4950 C.3 1 UNK -0.0024 14 H -4.9965 0.3463 2.7011 H 1 UNK 0.0625 15 H1 -2.5393 0.5656 2.4486 H 1 UNK 0.0636 16 H2 -2.5836 -0.7298 -1.6206 H 1 UNK 0.0658 17 H3 -7.5794 -1.6117 -2.4737 H 1 UNK 0.0473 18 H4 -8.4625 -0.4804 -1.4770 H 1 UNK 0.0473 19 H5 -8.2598 -2.1345 -0.9516 H 1 UNK 0.0473 20 H6 -8.5004 -0.6568 0.8864 H 1 UNK 0.0293 21 H7 -7.6753 0.6328 1.7286 H 1 UNK 0.0293 22 H8 -7.4734 -1.0220 2.2520 H 1 UNK 0.0293 23 H9 -0.5842 0.9768 0.2930 H 1 UNK 0.1457 24 H10 -0.9259 -1.9762 0.5867 H 1 UNK 0.0425 25 H11 0.3798 -1.1085 1.3583 H 1 UNK 0.0425 26 H12 0.3508 -1.2781 -0.3805 H 1 UNK 0.0425 @BOND 1 2 1 ar 2 2 3 ar 3 10 1 1 4 1 5 ar 5 9 3 ar 6 9 8 ar 7 3 4 ar 8 12 8 1 9 12 13 1 10 8 7 ar 11 5 4 ar 12 5 11 1 13 4 6 ar 14 7 6 ar 15 6 14 1 16 7 15 1 17 9 16 1 18 10 17 1 19 10 18 1 20 10 19 1 21 11 20 1 22 11 21 1 23 11 22 1 24 12 23 1 25 13 24 1 26 13 25 1 27 13 26 1 @MOLECULE FDBF03486 34 36 0 0 0 SMALL GASTEIGER @ATOM 1 N 1.0330 1.2590 0.0350 N.ar 1 UNK -0.2204 2 C -0.3160 1.2730 0.0200 C.ar 1 UNK 0.1284 3 C1 -1.0680 2.3740 -0.3340 C.ar 1 UNK -0.0032 4 C2 -0.3500 3.5000 -0.6840 C.ar 1 UNK 0.0326 5 N1 0.9980 3.5570 -0.6910 N.ar 1 UNK -0.2436 6 C3 1.6170 2.4170 -0.3260 C.ar 1 UNK 0.1180 7 N2 -6.5720 -0.9550 -0.7950 N.ar 1 UNK -0.2705 8 N3 -5.4120 -1.0290 -1.4760 N.ar 1 UNK -0.1712 9 C4 -4.4740 -0.6350 -0.5960 C.ar 1 UNK 0.0947 10 C5 -5.1110 -0.3150 0.6590 C.ar 1 UNK 0.0228 11 C6 -6.4500 -0.5300 0.4960 C.ar 1 UNK 0.0436 12 C7 -4.4980 0.1290 1.8240 C.ar 1 UNK -0.0491 13 C8 -3.1050 0.2430 1.6480 C.ar 1 UNK -0.0396 14 C9 -2.4280 -0.0620 0.4250 C.ar 1 UNK 0.0369 15 C10 -3.0810 -0.5120 -0.7430 C.ar 1 UNK -0.0126 16 C11 -7.7980 -1.3190 -1.4680 C.3 1 UNK 0.0305 17 C12 -7.6040 -0.3840 1.4030 C.3 1 UNK -0.0221 18 N4 -1.0160 0.0970 0.3860 N.pl3 1 UNK -0.2881 19 C13 -0.2510 -1.1510 0.4950 C.3 1 UNK 0.0071 20 H -2.0999 2.3570 -0.3370 H 1 UNK 0.0667 21 H1 -0.8742 4.3464 -0.9558 H 1 UNK 0.0831 22 H2 2.6489 2.4334 -0.3229 H 1 UNK 0.1047 23 H3 -4.9965 0.3463 2.7011 H 1 UNK 0.0625 24 H4 -2.5393 0.5656 2.4486 H 1 UNK 0.0636 25 H5 -2.5836 -0.7298 -1.6206 H 1 UNK 0.0658 26 H6 -7.5794 -1.6117 -2.4737 H 1 UNK 0.0473 27 H7 -8.4625 -0.4804 -1.4770 H 1 UNK 0.0473 28 H8 -8.2598 -2.1345 -0.9516 H 1 UNK 0.0473 29 H9 -8.5004 -0.6568 0.8864 H 1 UNK 0.0293 30 H10 -7.6753 0.6328 1.7286 H 1 UNK 0.0293 31 H11 -7.4734 -1.0220 2.2520 H 1 UNK 0.0293 32 H12 0.7957 -0.9323 0.4563 H 1 UNK 0.0432 33 H13 -0.5100 -1.8000 -0.3153 H 1 UNK 0.0432 34 H14 -0.4811 -1.6304 1.4235 H 1 UNK 0.0432 @BOND 1 8 7 ar 2 8 9 ar 3 16 7 1 4 7 11 ar 5 15 9 ar 6 15 14 ar 7 5 4 ar 8 5 6 ar 9 4 3 ar 10 9 10 ar 11 3 2 ar 12 6 1 ar 13 2 1 ar 14 2 18 1 15 18 14 1 16 18 19 1 17 14 13 ar 18 11 10 ar 19 11 17 1 20 10 12 ar 21 13 12 ar 22 3 20 1 23 4 21 1 24 6 22 1 25 12 23 1 26 13 24 1 27 15 25 1 28 16 26 1 29 16 27 1 30 16 28 1 31 17 29 1 32 17 30 1 33 17 31 1 34 19 32 1 35 19 33 1 36 19 34 1 @MOLECULE FDBF03487 25 26 0 0 0 SMALL GASTEIGER @ATOM 1 N 1.0330 1.2590 0.0350 N.ar 1 UNK -0.2227 2 C -0.3160 1.2730 0.0200 C.ar 1 UNK 0.0326 3 C1 -1.0680 2.3740 -0.3340 C.ar 1 UNK -0.0253 4 C2 -0.3500 3.5000 -0.6840 C.ar 1 UNK 0.0326 5 N1 0.9980 3.5570 -0.6910 N.ar 1 UNK -0.2227 6 C3 1.6170 2.4170 -0.3260 C.ar 1 UNK 0.2194 7 C4 4.6230 -0.8970 -0.1020 C.ar 1 UNK -0.0571 8 C5 5.9000 -0.5520 0.3410 C.ar 1 UNK -0.0503 9 C6 6.2230 0.7870 0.5650 C.ar 1 UNK -0.0571 10 C7 5.2690 1.7800 0.3450 C.ar 1 UNK -0.0402 11 C8 3.9650 1.4640 -0.1050 C.ar 1 UNK 0.0336 12 C9 3.6700 0.0970 -0.3230 C.ar 1 UNK -0.0402 13 C10 6.9450 -1.5910 0.5860 C.3 1 UNK -0.0397 14 N2 3.0280 2.4400 -0.3210 N.pl3 1 UNK -0.2836 15 H -0.8141 0.4101 0.2889 H 1 UNK 0.0831 16 H1 -2.0999 2.3570 -0.3370 H 1 UNK 0.0648 17 H2 -0.8742 4.3464 -0.9558 H 1 UNK 0.0831 18 H3 4.3836 -1.8873 -0.2661 H 1 UNK 0.0621 19 H4 7.1675 1.0422 0.8933 H 1 UNK 0.0621 20 H5 5.5193 2.7668 0.5140 H 1 UNK 0.0636 21 H6 2.7292 -0.1700 -0.6527 H 1 UNK 0.0636 22 H7 6.5433 -2.5588 0.3697 H 1 UNK 0.0278 23 H8 7.2524 -1.5532 1.6102 H 1 UNK 0.0278 24 H9 7.7879 -1.4052 -0.0464 H 1 UNK 0.0278 25 H10 3.4125 3.3267 -0.5085 H 1 UNK 0.1550 @BOND 1 5 4 ar 2 5 6 ar 3 4 3 ar 4 3 2 ar 5 6 14 1 6 6 1 ar 7 12 11 ar 8 12 7 ar 9 14 11 1 10 11 10 ar 11 7 8 ar 12 2 1 ar 13 8 9 ar 14 8 13 1 15 10 9 ar 16 2 15 1 17 3 16 1 18 4 17 1 19 7 18 1 20 9 19 1 21 10 20 1 22 12 21 1 23 13 22 1 24 13 23 1 25 13 24 1 26 14 25 1 @MOLECULE FDBF03488 30 31 0 0 0 SMALL GASTEIGER @ATOM 1 N 1.0330 1.2590 0.0350 N.ar 1 UNK -0.1995 2 C -0.3160 1.2730 0.0200 C.ar 1 UNK 0.1235 3 C1 -1.0680 2.3740 -0.3340 C.ar 1 UNK -0.0036 4 C2 -0.3500 3.5000 -0.6840 C.ar 1 UNK 0.0344 5 N1 0.9980 3.5570 -0.6910 N.ar 1 UNK -0.2226 6 C3 1.6170 2.4170 -0.3260 C.ar 1 UNK 0.2211 7 C4 4.6230 -0.8970 -0.1020 C.ar 1 UNK -0.0571 8 C5 5.9000 -0.5520 0.3410 C.ar 1 UNK -0.0503 9 C6 6.2230 0.7870 0.5650 C.ar 1 UNK -0.0571 10 C7 5.2690 1.7800 0.3450 C.ar 1 UNK -0.0402 11 C8 3.9650 1.4640 -0.1050 C.ar 1 UNK 0.0336 12 C9 3.6700 0.0970 -0.3230 C.ar 1 UNK -0.0402 13 C10 6.9450 -1.5910 0.5860 C.3 1 UNK -0.0397 14 N2 -1.0160 0.0970 0.3860 N.pl3 1 UNK -0.3320 15 C11 -0.2510 -1.1510 0.4950 C.3 1 UNK -0.0011 16 N3 3.0280 2.4400 -0.3210 N.pl3 1 UNK -0.2836 17 H -2.0999 2.3570 -0.3370 H 1 UNK 0.0667 18 H1 -0.8742 4.3464 -0.9558 H 1 UNK 0.0832 19 H2 4.3836 -1.8873 -0.2661 H 1 UNK 0.0621 20 H3 7.1675 1.0422 0.8933 H 1 UNK 0.0621 21 H4 5.5193 2.7668 0.5140 H 1 UNK 0.0636 22 H5 2.7292 -0.1700 -0.6527 H 1 UNK 0.0636 23 H6 6.5433 -2.5588 0.3697 H 1 UNK 0.0278 24 H7 7.2524 -1.5532 1.6102 H 1 UNK 0.0278 25 H8 7.7879 -1.4052 -0.0464 H 1 UNK 0.0278 26 H9 -1.9845 0.1162 0.5616 H 1 UNK 0.1471 27 H10 0.7768 -0.9605 0.2663 H 1 UNK 0.0426 28 H11 -0.6422 -1.8705 -0.1936 H 1 UNK 0.0426 29 H12 -0.3299 -1.5318 1.4918 H 1 UNK 0.0426 30 H13 3.4125 3.3267 -0.5085 H 1 UNK 0.1550 @BOND 1 5 4 ar 2 5 6 ar 3 4 3 ar 4 3 2 ar 5 6 16 1 6 6 1 ar 7 12 11 ar 8 12 7 ar 9 16 11 1 10 11 10 ar 11 7 8 ar 12 2 1 ar 13 2 14 1 14 8 9 ar 15 8 13 1 16 10 9 ar 17 14 15 1 18 3 17 1 19 4 18 1 20 7 19 1 21 9 20 1 22 10 21 1 23 12 22 1 24 13 23 1 25 13 24 1 26 13 25 1 27 14 26 1 28 15 27 1 29 15 28 1 30 15 29 1 31 16 30 1 @MOLECULE FDBF03489 21 22 0 0 0 SMALL GASTEIGER @ATOM 1 N -6.5720 -0.9550 -0.7950 N.ar 1 UNK -0.2705 2 N1 -5.4120 -1.0290 -1.4760 N.ar 1 UNK -0.1712 3 C -4.4740 -0.6350 -0.5960 C.ar 1 UNK 0.0930 4 C1 -5.1110 -0.3150 0.6590 C.ar 1 UNK 0.0226 5 C2 -6.4500 -0.5300 0.4960 C.ar 1 UNK 0.0435 6 C3 -4.4980 0.1290 1.8240 C.ar 1 UNK -0.0508 7 C4 -3.1050 0.2430 1.6480 C.ar 1 UNK -0.0610 8 C5 -2.4280 -0.0620 0.4250 C.ar 1 UNK -0.0597 9 C6 -3.0810 -0.5120 -0.7430 C.ar 1 UNK -0.0340 10 C7 -7.7980 -1.3190 -1.4680 C.3 1 UNK 0.0305 11 C8 -7.6040 -0.3840 1.4030 C.3 1 UNK -0.0221 12 H -4.9965 0.3463 2.7011 H 1 UNK 0.0625 13 H1 -2.5393 0.5656 2.4486 H 1 UNK 0.0618 14 H2 -1.4029 0.0537 0.3949 H 1 UNK 0.0618 15 H3 -2.5836 -0.7298 -1.6206 H 1 UNK 0.0639 16 H4 -7.5794 -1.6117 -2.4737 H 1 UNK 0.0473 17 H5 -8.4625 -0.4804 -1.4770 H 1 UNK 0.0473 18 H6 -8.2598 -2.1345 -0.9516 H 1 UNK 0.0473 19 H7 -8.5004 -0.6568 0.8864 H 1 UNK 0.0293 20 H8 -7.6753 0.6328 1.7286 H 1 UNK 0.0293 21 H9 -7.4734 -1.0220 2.2520 H 1 UNK 0.0293 @BOND 1 1 2 ar 2 1 5 ar 3 1 10 1 4 2 3 ar 5 3 4 ar 6 3 9 ar 7 4 5 ar 8 4 6 ar 9 5 11 1 10 6 7 ar 11 7 8 ar 12 8 9 ar 13 6 12 1 14 7 13 1 15 8 14 1 16 9 15 1 17 10 16 1 18 10 17 1 19 10 18 1 20 11 19 1 21 11 20 1 22 11 21 1 @MOLECULE FDBF03490 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 S 5.4680 1.2800 -0.0770 S.3 1 UNK -0.0714 2 C 4.0500 1.7120 0.7870 C.2 1 UNK 0.1343 3 N 3.2960 0.7210 1.2070 N.am 1 UNK -0.2074 4 C1 3.8730 -0.4730 0.8210 C.2 1 UNK 0.0252 5 C2 5.0540 -0.3720 0.1160 C.2 1 UNK -0.0063 6 S1 3.6140 3.3910 1.1050 S.2 1 UNK -0.0258 7 H 3.4464 -1.3852 1.0464 H 1 UNK 0.0807 8 H1 5.6042 -1.1690 -0.2407 H 1 UNK 0.0707 @BOND 1 1 5 2 2 1 2 1 3 5 4 1 4 2 6 2 5 2 3 1 6 4 3 2 7 4 7 1 8 5 8 1 @MOLECULE FDBF03491 22 23 0 0 0 SMALL GASTEIGER @ATOM 1 N 2.1250 -4.1380 1.7480 N.pl3 1 UNK -0.3161 2 C 1.3330 -3.0710 1.5730 C.2 1 UNK -0.0071 3 C1 1.8880 -1.8370 1.2640 C.2 1 UNK -0.0574 4 C2 3.2710 -1.7360 1.1400 C.3 1 UNK 0.0409 5 C3 4.0680 -2.8610 1.3270 C.2 1 UNK -0.0574 6 C4 3.4580 -4.0690 1.6350 C.2 1 UNK -0.0071 7 C5 1.5120 -5.4230 2.0740 C.3 1 UNK 0.0047 8 S 5.4680 1.2800 -0.0770 S.2 1 UNK -0.0836 9 C6 4.0500 1.7120 0.7870 C.ar 1 UNK 0.0650 10 N1 3.2960 0.7210 1.2070 N.ar 1 UNK -0.2514 11 C7 3.8730 -0.4730 0.8210 C.ar 1 UNK 0.0590 12 C8 5.0540 -0.3720 0.1160 C.ar 1 UNK -0.0007 13 H 0.3099 -3.1671 1.6681 H 1 UNK 0.0780 14 H1 1.2865 -1.0094 1.1286 H 1 UNK 0.0594 15 H2 3.8699 -1.1590 0.4667 H 1 UNK 0.0450 16 H3 5.0943 -2.7983 1.2383 H 1 UNK 0.0594 17 H4 4.0319 -4.9149 1.7771 H 1 UNK 0.0780 18 H5 0.4495 -5.3081 2.1269 H 1 UNK 0.0431 19 H6 1.8812 -5.7650 3.0182 H 1 UNK 0.0431 20 H7 1.7562 -6.1373 1.3157 H 1 UNK 0.0431 21 H8 3.8024 2.6975 0.9672 H 1 UNK 0.0907 22 H9 5.6042 -1.1690 -0.2407 H 1 UNK 0.0712 @BOND 1 8 12 ar 2 8 9 ar 3 12 11 ar 4 9 10 ar 5 11 4 1 6 11 10 ar 7 4 3 1 8 4 5 1 9 3 2 2 10 5 6 2 11 2 1 1 12 6 1 1 13 1 7 1 14 2 13 1 15 3 14 1 16 4 15 1 17 5 16 1 18 6 17 1 19 7 18 1 20 7 19 1 21 7 20 1 22 9 21 1 23 12 22 1 @MOLECULE FDBF03492 22 23 0 0 0 SMALL GASTEIGER @ATOM 1 N 2.1250 -4.1380 1.7480 N.pl3 1 UNK -0.3161 2 C 1.3330 -3.0710 1.5730 C.2 1 UNK -0.0071 3 C1 1.8880 -1.8370 1.2640 C.2 1 UNK -0.0576 4 C2 3.2710 -1.7360 1.1400 C.3 1 UNK 0.0386 5 C3 4.0680 -2.8610 1.3270 C.2 1 UNK -0.0576 6 C4 3.4580 -4.0690 1.6350 C.2 1 UNK -0.0071 7 C5 1.5120 -5.4230 2.0740 C.3 1 UNK 0.0047 8 S 5.4680 1.2800 -0.0770 S.3 1 UNK -0.0711 9 C6 4.0500 1.7120 0.7870 C.2 1 UNK 0.1346 10 N1 3.2960 0.7210 1.2070 N.am 1 UNK -0.2031 11 C7 3.8730 -0.4730 0.8210 C.2 1 UNK 0.0496 12 C8 5.0540 -0.3720 0.1160 C.2 1 UNK -0.0022 13 S1 3.6140 3.3910 1.1050 S.2 1 UNK -0.0258 14 H 0.3099 -3.1671 1.6681 H 1 UNK 0.0780 15 H1 1.2865 -1.0094 1.1286 H 1 UNK 0.0594 16 H2 3.8699 -1.1590 0.4667 H 1 UNK 0.0448 17 H3 5.0943 -2.7983 1.2383 H 1 UNK 0.0594 18 H4 4.0319 -4.9149 1.7771 H 1 UNK 0.0780 19 H5 0.4495 -5.3081 2.1269 H 1 UNK 0.0431 20 H6 1.8812 -5.7650 3.0182 H 1 UNK 0.0431 21 H7 1.7562 -6.1373 1.3157 H 1 UNK 0.0431 22 H8 5.6042 -1.1690 -0.2407 H 1 UNK 0.0710 @BOND 1 8 12 2 2 8 9 1 3 12 11 1 4 9 13 2 5 9 10 1 6 11 4 1 7 11 10 2 8 4 3 1 9 4 5 1 10 3 2 2 11 5 6 2 12 2 1 1 13 6 1 1 14 1 7 1 15 2 14 1 16 3 15 1 17 4 16 1 18 5 17 1 19 6 18 1 20 7 19 1 21 7 20 1 22 7 21 1 23 12 22 1 @MOLECULE FDBF03493 7 7 0 0 0 SMALL GASTEIGER @ATOM 1 S -2.1900 -4.0700 -0.9090 S.2 1 UNK 0.0247 2 N -3.3310 -3.0910 -0.1730 N.ar 1 UNK -0.1977 3 C -3.0070 -1.8410 -0.5060 C.ar 1 UNK 0.1251 4 N1 -1.9110 -1.5840 -1.3120 N.ar 1 UNK -0.2346 5 C1 -1.3620 -2.7400 -1.6110 C.ar 1 UNK 0.0848 6 H -3.5799 -1.0560 -0.1588 H 1 UNK 0.1054 7 H1 -0.5232 -2.8378 -2.2041 H 1 UNK 0.0923 @BOND 1 1 2 ar 2 1 5 ar 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 3 6 1 7 5 7 1 @MOLECULE FDBF03494 21 21 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.5970 0.5620 -0.8100 C.ar 1 UNK -0.0617 2 C1 2.2540 -0.6540 -0.6870 C.ar 1 UNK -0.0612 3 C2 3.6080 -0.6720 -0.3550 C.ar 1 UNK -0.0546 4 C3 4.2920 0.5260 -0.1490 C.ar 1 UNK -0.0249 5 C4 3.6220 1.7430 -0.2760 C.ar 1 UNK -0.0546 6 C5 2.2670 1.7610 -0.6080 C.ar 1 UNK -0.0612 7 O 8.4590 0.5610 0.9070 O.2 1 UNK -0.2687 8 C6 7.9810 -0.4330 0.3700 C.2 1 UNK 0.2593 9 N 8.6680 -1.5780 0.0580 N.am 1 UNK -0.1940 10 C7 6.5470 -0.5290 -0.0170 C.2 1 UNK 0.0027 11 C8 5.7050 0.5070 0.1970 C.2 1 UNK -0.0496 12 O1 10.0290 -1.5800 0.3930 O.3 1 UNK -0.2949 13 H 0.5947 0.5753 -1.0555 H 1 UNK 0.0618 14 H1 1.7443 -1.5382 -0.8401 H 1 UNK 0.0618 15 H2 4.1043 -1.5720 -0.2616 H 1 UNK 0.0623 16 H3 4.1283 2.6294 -0.1245 H 1 UNK 0.0623 17 H4 1.7667 2.6586 -0.7027 H 1 UNK 0.0618 18 H5 8.2334 -2.3488 -0.3734 H 1 UNK 0.1825 19 H6 6.1920 -1.3945 -0.4528 H 1 UNK 0.0670 20 H7 6.0961 1.3523 0.6415 H 1 UNK 0.0625 21 H8 10.2615 -0.7338 0.8062 H 1 UNK 0.2414 @BOND 1 1 2 ar 2 1 6 ar 3 2 3 ar 4 6 5 ar 5 3 4 ar 6 5 4 ar 7 4 11 1 8 10 11 2 9 10 8 1 10 9 8 am 11 9 12 1 12 8 7 2 13 1 13 1 14 2 14 1 15 3 15 1 16 5 16 1 17 6 17 1 18 9 18 1 19 10 19 1 20 11 20 1 21 12 21 1 @MOLECULE FDBF03495 24 24 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.5970 0.5620 -0.8100 C.ar 1 UNK -0.0504 2 C1 2.2540 -0.6540 -0.6870 C.ar 1 UNK -0.0583 3 C2 3.6080 -0.6720 -0.3550 C.ar 1 UNK -0.0543 4 C3 4.2920 0.5260 -0.1490 C.ar 1 UNK -0.0249 5 C4 3.6220 1.7430 -0.2760 C.ar 1 UNK -0.0543 6 C5 2.2670 1.7610 -0.6080 C.ar 1 UNK -0.0583 7 C6 0.1340 0.5820 -1.1680 C.3 1 UNK -0.0397 8 O 8.4590 0.5610 0.9070 O.2 1 UNK -0.2687 9 C7 7.9810 -0.4330 0.3700 C.2 1 UNK 0.2593 10 N 8.6680 -1.5780 0.0580 N.am 1 UNK -0.1940 11 C8 6.5470 -0.5290 -0.0170 C.2 1 UNK 0.0027 12 C9 5.7050 0.5070 0.1970 C.2 1 UNK -0.0496 13 O1 10.0290 -1.5800 0.3930 O.3 1 UNK -0.2949 14 H 1.7443 -1.5382 -0.8401 H 1 UNK 0.0620 15 H1 4.1043 -1.5720 -0.2616 H 1 UNK 0.0624 16 H2 4.1283 2.6294 -0.1245 H 1 UNK 0.0624 17 H3 1.7667 2.6586 -0.7027 H 1 UNK 0.0620 18 H4 -0.2181 -0.4215 -1.2859 H 1 UNK 0.0278 19 H5 -0.0017 1.1176 -2.0843 H 1 UNK 0.0278 20 H6 -0.4175 1.0641 -0.3881 H 1 UNK 0.0278 21 H7 8.2334 -2.3488 -0.3734 H 1 UNK 0.1825 22 H8 6.1920 -1.3945 -0.4528 H 1 UNK 0.0670 23 H9 6.0961 1.3523 0.6415 H 1 UNK 0.0625 24 H10 10.2615 -0.7338 0.8062 H 1 UNK 0.2414 @BOND 1 7 1 1 2 1 2 ar 3 1 6 ar 4 2 3 ar 5 6 5 ar 6 3 4 ar 7 5 4 ar 8 4 12 1 9 11 12 2 10 11 9 1 11 10 9 am 12 10 13 1 13 9 8 2 14 2 14 1 15 3 15 1 16 5 16 1 17 6 17 1 18 7 18 1 19 7 19 1 20 7 20 1 21 10 21 1 22 11 22 1 23 12 23 1 24 13 24 1 @MOLECULE FDBF03497 11 10 0 0 0 SMALL GASTEIGER @ATOM 1 O 8.4590 0.5610 0.9070 O.2 1 UNK -0.2688 2 C 7.9810 -0.4330 0.3700 C.2 1 UNK 0.2588 3 N 8.6680 -1.5780 0.0580 N.am 1 UNK -0.1940 4 C1 6.5470 -0.5290 -0.0170 C.2 1 UNK -0.0050 5 C2 5.7050 0.5070 0.1970 C.2 1 UNK -0.0937 6 O1 10.0290 -1.5800 0.3930 O.3 1 UNK -0.2949 7 H 8.2334 -2.3488 -0.3734 H 1 UNK 0.1825 8 H1 6.1920 -1.3945 -0.4528 H 1 UNK 0.0664 9 H2 6.0548 1.3748 0.6325 H 1 UNK 0.0536 10 H3 4.7125 0.4300 -0.0751 H 1 UNK 0.0536 11 H4 10.2615 -0.7338 0.8062 H 1 UNK 0.2414 @BOND 1 1 2 2 2 2 3 am 3 2 4 1 4 3 6 1 5 4 5 2 6 3 7 1 7 4 8 1 8 5 9 1 9 5 10 1 10 6 11 1 @MOLECULE FDBF03498 27 29 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.6540 -0.7930 -0.0440 O.2 1 UNK -0.2680 2 C 0.8300 0.4220 -0.0520 C.2 1 UNK 0.2689 3 N -0.2020 1.4030 -0.1470 N.am 1 UNK -0.2659 4 C1 0.1330 2.8150 -0.4920 C.3 1 UNK 0.0242 5 C2 1.3990 3.3430 0.2050 C.3 1 UNK -0.0078 6 C3 2.4570 2.3220 0.1260 C.ar 1 UNK 0.0037 7 C4 2.1580 0.9860 0.0120 C.ar 1 UNK 0.1239 8 N1 3.3610 0.3420 -0.0090 N.ar 1 UNK -0.2722 9 N2 4.4200 1.1710 0.0720 N.ar 1 UNK -0.1814 10 C5 3.8600 2.3820 0.1570 C.ar 1 UNK 0.0531 11 C6 -1.5930 1.0270 -0.1050 C.ar 1 UNK 0.0366 12 C7 -1.9830 -0.0980 0.6160 C.ar 1 UNK -0.0403 13 C8 -3.3290 -0.4630 0.6560 C.ar 1 UNK -0.0600 14 C9 -4.2790 0.2990 -0.0250 C.ar 1 UNK -0.0616 15 C10 -3.8820 1.4260 -0.7460 C.ar 1 UNK -0.0600 16 C11 -2.5360 1.7910 -0.7850 C.ar 1 UNK -0.0403 17 H -0.6913 3.4357 -0.2089 H 1 UNK 0.0472 18 H1 0.3239 2.8409 -1.5445 H 1 UNK 0.0472 19 H2 1.1810 3.5538 1.2311 H 1 UNK 0.0330 20 H3 1.7278 4.2394 -0.2780 H 1 UNK 0.0330 21 H4 3.4470 -0.6364 -0.0770 H 1 UNK 0.1891 22 H5 4.3968 3.2599 0.2363 H 1 UNK 0.0851 23 H6 -1.2789 -0.6602 1.1192 H 1 UNK 0.0636 24 H7 -3.6220 -1.2966 1.1893 H 1 UNK 0.0618 25 H8 -5.2747 0.0293 0.0045 H 1 UNK 0.0618 26 H9 -4.5842 1.9895 -1.2504 H 1 UNK 0.0618 27 H10 -2.2409 2.6249 -1.3165 H 1 UNK 0.0636 @BOND 1 16 15 ar 2 16 11 ar 3 15 14 ar 4 4 3 1 5 4 5 1 6 3 11 1 7 3 2 am 8 11 12 ar 9 2 1 2 10 2 7 1 11 14 13 ar 12 8 7 ar 13 8 9 ar 14 7 6 ar 15 9 10 ar 16 6 10 ar 17 6 5 1 18 12 13 ar 19 4 17 1 20 4 18 1 21 5 19 1 22 5 20 1 23 8 21 1 24 10 22 1 25 12 23 1 26 13 24 1 27 14 25 1 28 15 26 1 29 16 27 1 @MOLECULE FDBF03499 26 27 0 0 0 SMALL GASTEIGER @ATOM 1 O -5.2900 -2.3940 0.0790 O.2 1 UNK -0.2753 2 C -6.0520 -1.4260 0.1520 C.2 1 UNK 0.2198 3 N -5.6740 -0.0780 0.0160 N.am 1 UNK -0.2714 4 C1 -6.6670 0.9610 -0.3060 C.3 1 UNK 0.0198 5 C2 -8.0530 0.6970 0.2590 C.3 1 UNK -0.0363 6 C3 -8.4840 -0.7030 -0.1160 C.3 1 UNK -0.0433 7 C4 -7.5100 -1.6900 0.4890 C.3 1 UNK 0.0245 8 C5 -1.5930 1.0270 -0.1050 C.ar 1 UNK -0.0616 9 C6 -1.9830 -0.0980 0.6160 C.ar 1 UNK -0.0600 10 C7 -3.3290 -0.4630 0.6560 C.ar 1 UNK -0.0403 11 C8 -4.2790 0.2990 -0.0250 C.ar 1 UNK 0.0362 12 C9 -3.8820 1.4260 -0.7460 C.ar 1 UNK -0.0403 13 C10 -2.5360 1.7910 -0.7850 C.ar 1 UNK -0.0600 14 H -6.7466 1.0301 -1.3708 H 1 UNK 0.0469 15 H1 -6.3197 1.8673 0.1444 H 1 UNK 0.0469 16 H2 -8.7454 1.4052 -0.1458 H 1 UNK 0.0281 17 H3 -8.0314 0.7934 1.3244 H 1 UNK 0.0281 18 H4 -8.4857 -0.8059 -1.1810 H 1 UNK 0.0270 19 H5 -9.4703 -0.8916 0.2536 H 1 UNK 0.0270 20 H6 -7.7627 -2.6678 0.1355 H 1 UNK 0.0358 21 H7 -7.5988 -1.5922 1.5508 H 1 UNK 0.0358 22 H8 -0.5972 1.2962 -0.1353 H 1 UNK 0.0618 23 H9 -1.2789 -0.6602 1.1192 H 1 UNK 0.0618 24 H10 -3.6220 -1.2966 1.1893 H 1 UNK 0.0636 25 H11 -4.5842 1.9895 -1.2504 H 1 UNK 0.0636 26 H12 -2.2409 2.6249 -1.3165 H 1 UNK 0.0618 @BOND 1 13 12 ar 2 13 8 ar 3 12 11 ar 4 4 3 1 5 4 5 1 6 6 5 1 7 6 7 1 8 8 9 ar 9 11 3 1 10 11 10 ar 11 3 2 am 12 1 2 2 13 2 7 1 14 9 10 ar 15 4 14 1 16 4 15 1 17 5 16 1 18 5 17 1 19 6 18 1 20 6 19 1 21 7 20 1 22 7 21 1 23 8 22 1 24 9 23 1 25 10 24 1 26 12 25 1 27 13 26 1 @MOLECULE FDBF03500 27 29 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 0.2628 3 N -0.2020 1.4030 -0.1470 N.am 1 UNK -0.3098 4 C1 0.1330 2.8150 -0.4920 C.3 1 UNK 0.0160 5 C2 1.3990 3.3430 0.2050 C.3 1 UNK -0.0084 6 C3 2.4570 2.3220 0.1260 C.ar 1 UNK 0.0043 7 C4 2.1580 0.9860 0.0120 C.ar 1 UNK 0.1322 8 N1 3.3610 0.3420 -0.0090 N.ar 1 UNK -0.2274 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 0.0538 11 C6 3.5780 -1.0320 -0.1140 C.ar 1 UNK 0.0662 12 C7 3.7160 -1.6110 -1.3690 C.ar 1 UNK -0.0362 13 C8 3.9310 -2.9850 -1.4740 C.ar 1 UNK -0.0598 14 C9 4.0070 -3.7690 -0.3240 C.ar 1 UNK -0.0616 15 C10 3.8680 -3.1790 0.9330 C.ar 1 UNK -0.0598 16 C11 3.6520 -1.8050 1.0380 C.ar 1 UNK -0.0362 17 H -1.1386 1.1469 0.0158 H 1 UNK 0.1491 18 H1 -0.6913 3.4357 -0.2089 H 1 UNK 0.0465 19 H2 0.3239 2.8409 -1.5445 H 1 UNK 0.0465 20 H3 1.1810 3.5538 1.2311 H 1 UNK 0.0329 21 H4 1.7278 4.2394 -0.2780 H 1 UNK 0.0329 22 H5 4.3968 3.2599 0.2363 H 1 UNK 0.0851 23 H6 3.6598 -1.0280 -2.2187 H 1 UNK 0.0639 24 H7 4.0339 -3.4214 -2.4035 H 1 UNK 0.0618 25 H8 4.1660 -4.7857 -0.4021 H 1 UNK 0.0618 26 H9 3.9250 -3.7591 1.7846 H 1 UNK 0.0618 27 H10 3.5478 -1.3653 1.9658 H 1 UNK 0.0639 @BOND 1 13 12 ar 2 13 14 ar 3 12 11 ar 4 4 3 1 5 4 5 1 6 14 15 ar 7 3 2 am 8 11 8 1 9 11 16 ar 10 2 1 2 11 2 7 1 12 8 7 ar 13 8 9 ar 14 7 6 ar 15 9 10 ar 16 6 10 ar 17 6 5 1 18 15 16 ar 19 3 17 1 20 4 18 1 21 4 19 1 22 5 20 1 23 5 21 1 24 10 22 1 25 12 23 1 26 13 24 1 27 14 25 1 28 15 26 1 29 16 27 1 @MOLECULE FDBF03501 31 33 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 0.2628 3 N -0.2020 1.4030 -0.1470 N.am 1 UNK -0.3098 4 C1 0.1330 2.8150 -0.4920 C.3 1 UNK 0.0160 5 C2 1.3990 3.3430 0.2050 C.3 1 UNK -0.0084 6 C3 2.4570 2.3220 0.1260 C.ar 1 UNK 0.0043 7 C4 2.1580 0.9860 0.0120 C.ar 1 UNK 0.1322 8 N1 3.3610 0.3420 -0.0090 N.ar 1 UNK -0.2274 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 0.0538 11 O1 4.2180 -5.1100 -0.4260 O.3 1 UNK -0.4951 12 C6 4.2850 -5.8520 0.7910 C.3 1 UNK 0.0788 13 C7 3.5780 -1.0320 -0.1140 C.ar 1 UNK 0.0664 14 C8 3.7160 -1.6110 -1.3690 C.ar 1 UNK -0.0328 15 C9 3.9310 -2.9850 -1.4740 C.ar 1 UNK -0.0180 16 C10 4.0070 -3.7690 -0.3240 C.ar 1 UNK 0.1202 17 C11 3.8680 -3.1790 0.9330 C.ar 1 UNK -0.0180 18 C12 3.6520 -1.8050 1.0380 C.ar 1 UNK -0.0328 19 H -1.1386 1.1469 0.0158 H 1 UNK 0.1491 20 H1 -0.6913 3.4357 -0.2089 H 1 UNK 0.0465 21 H2 0.3239 2.8409 -1.5445 H 1 UNK 0.0465 22 H3 1.1810 3.5538 1.2311 H 1 UNK 0.0329 23 H4 1.7278 4.2394 -0.2780 H 1 UNK 0.0329 24 H5 4.3968 3.2599 0.2363 H 1 UNK 0.0851 25 H6 4.4532 -6.8853 0.5699 H 1 UNK 0.0660 26 H7 3.3633 -5.7467 1.3241 H 1 UNK 0.0660 27 H8 5.0888 -5.4803 1.3915 H 1 UNK 0.0660 28 H9 3.6598 -1.0280 -2.2187 H 1 UNK 0.0640 29 H10 4.0339 -3.4214 -2.4035 H 1 UNK 0.0655 30 H11 3.9250 -3.7591 1.7846 H 1 UNK 0.0655 31 H12 3.5478 -1.3653 1.9658 H 1 UNK 0.0640 @BOND 1 15 14 ar 2 15 16 ar 3 14 13 ar 4 4 3 1 5 4 5 1 6 11 16 1 7 11 12 1 8 16 17 ar 9 3 2 am 10 13 8 1 11 13 18 ar 12 2 1 2 13 2 7 1 14 8 7 ar 15 8 9 ar 16 7 6 ar 17 9 10 ar 18 6 10 ar 19 6 5 1 20 17 18 ar 21 3 19 1 22 4 20 1 23 4 21 1 24 5 22 1 25 5 23 1 26 10 24 1 27 12 25 1 28 12 26 1 29 12 27 1 30 14 28 1 31 15 29 1 32 17 30 1 33 18 31 1 @MOLECULE FDBF03502 37 40 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 0.2695 3 N -0.2020 1.4030 -0.1470 N.am 1 UNK -0.2659 4 C1 0.1330 2.8150 -0.4920 C.3 1 UNK 0.0242 5 C2 1.3990 3.3430 0.2050 C.3 1 UNK -0.0077 6 C3 2.4570 2.3220 0.1260 C.ar 1 UNK 0.0044 7 C4 2.1580 0.9860 0.0120 C.ar 1 UNK 0.1327 8 N1 3.3610 0.3420 -0.0090 N.ar 1 UNK -0.2274 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 0.0538 11 C6 3.5780 -1.0320 -0.1140 C.ar 1 UNK 0.0662 12 C7 3.7160 -1.6110 -1.3690 C.ar 1 UNK -0.0362 13 C8 3.9310 -2.9850 -1.4740 C.ar 1 UNK -0.0598 14 C9 4.0070 -3.7690 -0.3240 C.ar 1 UNK -0.0616 15 C10 3.8680 -3.1790 0.9330 C.ar 1 UNK -0.0598 16 C11 3.6520 -1.8050 1.0380 C.ar 1 UNK -0.0362 17 C12 -1.5930 1.0270 -0.1050 C.ar 1 UNK 0.0366 18 C13 -1.9830 -0.0980 0.6160 C.ar 1 UNK -0.0403 19 C14 -3.3290 -0.4630 0.6560 C.ar 1 UNK -0.0600 20 C15 -4.2790 0.2990 -0.0250 C.ar 1 UNK -0.0616 21 C16 -3.8820 1.4260 -0.7460 C.ar 1 UNK -0.0600 22 C17 -2.5360 1.7910 -0.7850 C.ar 1 UNK -0.0403 23 H -0.6913 3.4357 -0.2089 H 1 UNK 0.0472 24 H1 0.3239 2.8409 -1.5445 H 1 UNK 0.0472 25 H2 1.1810 3.5538 1.2311 H 1 UNK 0.0330 26 H3 1.7278 4.2394 -0.2780 H 1 UNK 0.0330 27 H4 4.3968 3.2599 0.2363 H 1 UNK 0.0851 28 H5 3.6598 -1.0280 -2.2187 H 1 UNK 0.0639 29 H6 4.0339 -3.4214 -2.4035 H 1 UNK 0.0618 30 H7 4.1660 -4.7857 -0.4021 H 1 UNK 0.0618 31 H8 3.9250 -3.7591 1.7846 H 1 UNK 0.0618 32 H9 3.5478 -1.3653 1.9658 H 1 UNK 0.0639 33 H10 -1.2789 -0.6602 1.1192 H 1 UNK 0.0636 34 H11 -3.6220 -1.2966 1.1893 H 1 UNK 0.0618 35 H12 -5.2747 0.0293 0.0045 H 1 UNK 0.0618 36 H13 -4.5842 1.9895 -1.2504 H 1 UNK 0.0618 37 H14 -2.2409 2.6249 -1.3165 H 1 UNK 0.0636 @BOND 1 13 12 ar 2 13 14 ar 3 12 11 ar 4 22 21 ar 5 22 17 ar 6 21 20 ar 7 4 3 1 8 4 5 1 9 14 15 ar 10 3 17 1 11 3 2 am 12 11 8 1 13 11 16 ar 14 17 18 ar 15 2 1 2 16 2 7 1 17 20 19 ar 18 8 7 ar 19 8 9 ar 20 7 6 ar 21 9 10 ar 22 6 10 ar 23 6 5 1 24 18 19 ar 25 15 16 ar 26 4 23 1 27 4 24 1 28 5 25 1 29 5 26 1 30 10 27 1 31 12 28 1 32 13 29 1 33 14 30 1 34 15 31 1 35 16 32 1 36 18 33 1 37 19 34 1 38 20 35 1 39 21 36 1 40 22 37 1 @MOLECULE FDBF03503 17 18 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 0.2621 3 N -0.2020 1.4030 -0.1470 N.am 1 UNK -0.3098 4 C1 0.1330 2.8150 -0.4920 C.3 1 UNK 0.0160 5 C2 1.3990 3.3430 0.2050 C.3 1 UNK -0.0084 6 C3 2.4570 2.3220 0.1260 C.ar 1 UNK 0.0036 7 C4 2.1580 0.9860 0.0120 C.ar 1 UNK 0.1233 8 N1 3.3610 0.3420 -0.0090 N.ar 1 UNK -0.2723 9 N2 4.4200 1.1710 0.0720 N.ar 1 UNK -0.1814 10 C5 3.8600 2.3820 0.1570 C.ar 1 UNK 0.0531 11 H -1.1386 1.1469 0.0158 H 1 UNK 0.1491 12 H1 -0.6913 3.4357 -0.2089 H 1 UNK 0.0465 13 H2 0.3239 2.8409 -1.5445 H 1 UNK 0.0465 14 H3 1.1810 3.5538 1.2311 H 1 UNK 0.0329 15 H4 1.7278 4.2394 -0.2780 H 1 UNK 0.0329 16 H5 3.4470 -0.6364 -0.0770 H 1 UNK 0.1891 17 H6 4.3968 3.2599 0.2363 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 9 ar 11 9 10 ar 12 3 11 1 13 4 12 1 14 4 13 1 15 5 14 1 16 5 15 1 17 8 16 1 18 10 17 1 @MOLECULE FDBF03504 16 16 0 0 0 SMALL GASTEIGER @ATOM 1 O -5.2900 -2.3940 0.0790 O.2 1 UNK -0.2758 2 C -6.0520 -1.4260 0.1520 C.2 1 UNK 0.2130 3 N -5.6740 -0.0780 0.0160 N.am 1 UNK -0.3153 4 C1 -6.6670 0.9610 -0.3060 C.3 1 UNK 0.0116 5 C2 -8.0530 0.6970 0.2590 C.3 1 UNK -0.0370 6 C3 -8.4840 -0.7030 -0.1160 C.3 1 UNK -0.0434 7 C4 -7.5100 -1.6900 0.4890 C.3 1 UNK 0.0240 8 H -4.7304 0.1751 0.1380 H 1 UNK 0.1487 9 H1 -6.7466 1.0301 -1.3708 H 1 UNK 0.0462 10 H2 -6.3197 1.8673 0.1444 H 1 UNK 0.0462 11 H3 -8.7454 1.4052 -0.1458 H 1 UNK 0.0280 12 H4 -8.0314 0.7934 1.3244 H 1 UNK 0.0280 13 H5 -8.4857 -0.8059 -1.1810 H 1 UNK 0.0270 14 H6 -9.4703 -0.8916 0.2536 H 1 UNK 0.0270 15 H7 -7.6182 -1.6564 1.5530 H 1 UNK 0.0358 16 H8 -7.7494 -2.6465 0.0733 H 1 UNK 0.0358 @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 1 8 3 8 1 9 4 9 1 10 4 10 1 11 5 11 1 12 5 12 1 13 6 13 1 14 6 14 1 15 7 15 1 16 7 16 1 @MOLECULE FDBF03505 21 21 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.9780 1.5520 -0.1700 C.3 1 UNK -0.0601 2 O 7.4360 -0.3500 -1.3230 O.3 1 UNK -0.3909 3 C1 6.2890 -0.6200 -0.5120 C.3 1 UNK 0.0657 4 C2 5.1070 0.2450 -0.9840 C.3 1 UNK -0.0172 5 C3 3.8640 -0.6440 -0.7990 C.3 1 UNK -0.0474 6 C4 4.3650 -2.0620 -1.1220 C.3 1 UNK -0.0424 7 C5 5.8530 -2.0840 -0.7180 C.3 1 UNK 0.0248 8 O1 6.7310 -3.8910 0.5330 O.co2 1 UNK -0.5494 9 C6 6.0260 -2.8480 0.5630 C.2 1 UNK 0.0473 10 O2 5.4660 -2.4090 1.6050 O.co2 1 UNK -0.5494 11 H 4.1457 2.1178 -0.5333 H 1 UNK 0.0233 12 H1 5.8738 2.1277 -0.2753 H 1 UNK 0.0233 13 H2 4.8252 1.3156 0.8623 H 1 UNK 0.0233 14 H3 7.7127 0.5709 -1.1954 H 1 UNK 0.2098 15 H4 6.5413 -0.4185 0.5081 H 1 UNK 0.0602 16 H5 5.2378 0.5576 -1.9989 H 1 UNK 0.0323 17 H6 3.5037 -0.5885 0.2070 H 1 UNK 0.0269 18 H7 3.0485 -0.3445 -1.4236 H 1 UNK 0.0269 19 H8 4.2596 -2.2653 -2.1672 H 1 UNK 0.0272 20 H9 3.8036 -2.8070 -0.5979 H 1 UNK 0.0272 21 H10 6.4438 -2.5585 -1.4734 H 1 UNK 0.0386 @BOND 1 2 3 1 2 6 5 1 3 6 7 1 4 4 5 1 5 4 3 1 6 4 1 1 7 7 3 1 8 7 9 1 9 8 9 ar 10 9 10 ar 11 1 11 1 12 1 12 1 13 1 13 1 14 2 14 1 15 3 15 1 16 4 16 1 17 5 17 1 18 5 18 1 19 6 19 1 20 6 20 1 21 7 21 1 @MOLECULE FDBF03506 24 24 0 0 0 SMALL GASTEIGER @ATOM 1 C 6.1940 2.4890 -0.3270 C.3 1 UNK -0.0649 2 C1 4.9780 1.5520 -0.1700 C.3 1 UNK -0.0507 3 O 7.4360 -0.3500 -1.3230 O.3 1 UNK -0.3909 4 C2 6.2890 -0.6200 -0.5120 C.3 1 UNK 0.0659 5 C3 5.1070 0.2450 -0.9840 C.3 1 UNK -0.0146 6 C4 3.8640 -0.6440 -0.7990 C.3 1 UNK -0.0472 7 C5 4.3650 -2.0620 -1.1220 C.3 1 UNK -0.0424 8 C6 5.8530 -2.0840 -0.7180 C.3 1 UNK 0.0248 9 O1 6.7310 -3.8910 0.5330 O.co2 1 UNK -0.5494 10 C7 6.0260 -2.8480 0.5630 C.2 1 UNK 0.0473 11 O2 5.4660 -2.4090 1.6050 O.co2 1 UNK -0.5494 12 H 6.0424 3.3713 0.2590 H 1 UNK 0.0230 13 H1 6.3055 2.7593 -1.3563 H 1 UNK 0.0230 14 H2 7.0773 1.9861 0.0074 H 1 UNK 0.0230 15 H3 4.8748 1.2994 0.8646 H 1 UNK 0.0266 16 H4 4.1229 2.0758 -0.5433 H 1 UNK 0.0266 17 H5 7.7127 0.5709 -1.1954 H 1 UNK 0.2098 18 H6 6.5413 -0.4185 0.5081 H 1 UNK 0.0602 19 H7 5.2378 0.5576 -1.9989 H 1 UNK 0.0326 20 H8 3.5037 -0.5885 0.2070 H 1 UNK 0.0269 21 H9 3.0485 -0.3445 -1.4236 H 1 UNK 0.0269 22 H10 4.2596 -2.2653 -2.1672 H 1 UNK 0.0272 23 H11 3.8036 -2.8070 -0.5979 H 1 UNK 0.0272 24 H12 6.4438 -2.5585 -1.4734 H 1 UNK 0.0386 @BOND 1 3 4 1 2 7 6 1 3 7 8 1 4 5 6 1 5 5 4 1 6 5 2 1 7 8 4 1 8 8 10 1 9 1 2 1 10 9 10 ar 11 10 11 ar 12 1 12 1 13 1 13 1 14 1 14 1 15 2 15 1 16 2 16 1 17 3 17 1 18 4 18 1 19 5 19 1 20 6 20 1 21 6 21 1 22 7 22 1 23 7 23 1 24 8 24 1 @MOLECULE FDBF03507 18 18 0 0 0 SMALL GASTEIGER @ATOM 1 O 7.4360 -0.3500 -1.3230 O.3 1 UNK -0.3912 2 C 6.2890 -0.6200 -0.5120 C.3 1 UNK 0.0631 3 C1 5.1070 0.2450 -0.9840 C.3 1 UNK -0.0262 4 C2 3.8640 -0.6440 -0.7990 C.3 1 UNK -0.0500 5 C3 4.3650 -2.0620 -1.1220 C.3 1 UNK -0.0427 6 C4 5.8530 -2.0840 -0.7180 C.3 1 UNK 0.0245 7 O1 6.7310 -3.8910 0.5330 O.co2 1 UNK -0.5494 8 C5 6.0260 -2.8480 0.5630 C.2 1 UNK 0.0473 9 O2 5.4660 -2.4090 1.6050 O.co2 1 UNK -0.5494 10 H 7.7127 0.5709 -1.1954 H 1 UNK 0.2098 11 H1 6.5413 -0.4185 0.5081 H 1 UNK 0.0599 12 H2 5.2261 0.5157 -2.0123 H 1 UNK 0.0290 13 H3 5.0328 1.1593 -0.4332 H 1 UNK 0.0290 14 H4 3.0856 -0.3535 -1.4732 H 1 UNK 0.0266 15 H5 3.4486 -0.5694 0.1843 H 1 UNK 0.0266 16 H6 4.2596 -2.2653 -2.1672 H 1 UNK 0.0272 17 H7 3.8036 -2.8070 -0.5979 H 1 UNK 0.0272 18 H8 6.4438 -2.5585 -1.4734 H 1 UNK 0.0386 @BOND 1 1 2 1 2 2 3 1 3 2 6 1 4 3 4 1 5 4 5 1 6 5 6 1 7 6 8 1 8 7 8 ar 9 8 9 ar 10 1 10 1 11 2 11 1 12 3 12 1 13 3 13 1 14 4 14 1 15 4 15 1 16 5 16 1 17 5 17 1 18 6 18 1 @MOLECULE FDBF03508 19 20 0 0 0 SMALL GASTEIGER @ATOM 1 N -1.3100 3.7070 -0.3230 N.ar 1 UNK -0.2536 2 C -0.4550 2.7260 0.0220 C.ar 1 UNK 0.0745 3 C1 -0.9060 1.4900 0.5300 C.ar 1 UNK 0.0018 4 C2 0.0140 0.4880 0.8790 C.ar 1 UNK -0.0491 5 C3 1.3810 0.7040 0.7290 C.ar 1 UNK -0.0195 6 C4 1.8330 1.9190 0.2300 C.ar 1 UNK 0.1189 7 C5 0.9170 2.9150 -0.1180 C.ar 1 UNK 0.0058 8 C6 -2.2880 1.2990 0.6710 C.ar 1 UNK -0.0337 9 C7 -3.1710 2.3080 0.3160 C.ar 1 UNK 0.0704 10 C8 -2.6360 3.4830 -0.1720 C.ar 1 UNK 0.0456 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 0.1007 13 O 3.1740 2.1540 0.0730 O.3 1 UNK -0.5067 14 H -0.3253 -0.4137 1.2488 H 1 UNK 0.0625 15 H1 2.0546 -0.0341 0.9870 H 1 UNK 0.0654 16 H2 1.2662 3.8129 -0.4879 H 1 UNK 0.0675 17 H3 -2.6491 0.4054 1.0399 H 1 UNK 0.0637 18 H4 -3.2877 4.2376 -0.4383 H 1 UNK 0.0843 19 H5 3.4691 2.9768 -0.2644 H 1 UNK 0.2921 @BOND 1 1 10 ar 2 1 2 ar 3 10 9 ar 4 7 2 ar 5 7 6 ar 6 2 3 ar 7 13 6 1 8 6 5 ar 9 9 12 1 10 9 8 ar 11 12 11 3 12 3 8 ar 13 3 4 ar 14 5 4 ar 15 4 14 1 16 5 15 1 17 7 16 1 18 8 17 1 19 10 18 1 20 13 19 1 @MOLECULE FDBF03509 22 23 0 0 0 SMALL GASTEIGER @ATOM 1 N -1.3100 3.7070 -0.3230 N.ar 1 UNK -0.2537 2 C -0.4550 2.7260 0.0220 C.ar 1 UNK 0.0713 3 C1 -0.9060 1.4900 0.5300 C.ar 1 UNK 0.0051 4 C2 0.0140 0.4880 0.8790 C.ar 1 UNK -0.0107 5 C3 1.3810 0.7040 0.7290 C.ar 1 UNK 0.1208 6 C4 1.8330 1.9190 0.2300 C.ar 1 UNK -0.0179 7 C5 0.9170 2.9150 -0.1180 C.ar 1 UNK -0.0323 8 C6 -2.2880 1.2990 0.6710 C.ar 1 UNK -0.0336 9 C7 -3.1710 2.3080 0.3160 C.ar 1 UNK 0.0704 10 C8 -2.6360 3.4830 -0.1720 C.ar 1 UNK 0.0456 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 0.1007 13 O 2.2600 -0.2780 1.0720 O.3 1 UNK -0.4951 14 C10 1.7110 -1.4940 1.5770 C.3 1 UNK 0.0788 15 H -0.3253 -0.4137 1.2488 H 1 UNK 0.0661 16 H1 2.8450 2.0860 0.1164 H 1 UNK 0.0655 17 H2 1.2662 3.8129 -0.4879 H 1 UNK 0.0640 18 H3 -2.6491 0.4054 1.0399 H 1 UNK 0.0637 19 H4 -3.2877 4.2376 -0.4383 H 1 UNK 0.0843 20 H5 2.5037 -2.1752 1.8060 H 1 UNK 0.0660 21 H6 1.0689 -1.9288 0.8397 H 1 UNK 0.0660 22 H7 1.1486 -1.2901 2.4641 H 1 UNK 0.0660 @BOND 1 1 10 ar 2 1 2 ar 3 10 9 ar 4 7 2 ar 5 7 6 ar 6 2 3 ar 7 6 5 ar 8 9 12 1 9 9 8 ar 10 12 11 3 11 3 8 ar 12 3 4 ar 13 5 4 ar 14 5 13 1 15 13 14 1 16 4 15 1 17 6 16 1 18 7 17 1 19 8 18 1 20 10 19 1 21 14 20 1 22 14 21 1 23 14 22 1 @MOLECULE FDBF03510 14 14 0 0 0 SMALL GASTEIGER @ATOM 1 N -2.8010 0.0770 1.1760 N.pl3 1 UNK -0.3568 2 Cl -3.4270 -2.3180 2.9380 Cl 1 UNK -0.0816 3 C -4.0250 -2.0260 1.3430 C.ar 1 UNK 0.0629 4 C1 -3.6650 -0.8840 0.6290 C.ar 1 UNK 0.0432 5 C2 -4.1660 -0.6790 -0.6570 C.ar 1 UNK -0.0382 6 C3 -5.0270 -1.6160 -1.2280 C.ar 1 UNK -0.0416 7 C4 -5.3860 -2.7590 -0.5130 C.ar 1 UNK 0.0425 8 Cl1 -6.4490 -3.9340 -1.1950 Cl 1 UNK -0.0835 9 C5 -4.8860 -2.9630 0.7730 C.ar 1 UNK -0.0232 10 H -2.5600 0.8762 0.6540 H 1 UNK 0.1424 11 H1 -2.4359 -0.0480 2.0817 H 1 UNK 0.1424 12 H2 -3.8994 0.1662 -1.1858 H 1 UNK 0.0637 13 H3 -5.3983 -1.4639 -2.1788 H 1 UNK 0.0633 14 H4 -5.1533 -3.8074 1.3026 H 1 UNK 0.0647 @BOND 1 6 5 ar 2 6 7 ar 3 8 7 1 4 5 4 ar 5 7 9 ar 6 4 1 1 7 4 3 ar 8 9 3 ar 9 3 2 1 10 1 10 1 11 1 11 1 12 5 12 1 13 6 13 1 14 9 14 1 @MOLECULE FDBF03511 22 23 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.7450 1.8000 -1.1790 C.3 1 UNK 0.0788 2 N -1.3100 3.7070 -0.3230 N.ar 1 UNK -0.2536 3 C1 -0.4550 2.7260 0.0220 C.ar 1 UNK 0.0745 4 C2 -0.9060 1.4900 0.5300 C.ar 1 UNK 0.0018 5 C3 0.0140 0.4880 0.8790 C.ar 1 UNK -0.0491 6 C4 1.3810 0.7040 0.7290 C.ar 1 UNK -0.0193 7 C5 1.8330 1.9190 0.2300 C.ar 1 UNK 0.1221 8 C6 0.9170 2.9150 -0.1180 C.ar 1 UNK 0.0060 9 C7 -2.2880 1.2990 0.6710 C.ar 1 UNK -0.0337 10 C8 -3.1710 2.3080 0.3160 C.ar 1 UNK 0.0704 11 C9 -2.6360 3.4830 -0.1720 C.ar 1 UNK 0.0456 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 0.1007 14 O 3.1740 2.1540 0.0730 O.3 1 UNK -0.4950 15 H 4.7895 2.0322 -1.1731 H 1 UNK 0.0660 16 H1 3.2619 2.3497 -1.9596 H 1 UNK 0.0660 17 H2 3.6136 0.7515 -1.3472 H 1 UNK 0.0660 18 H3 -0.3253 -0.4137 1.2488 H 1 UNK 0.0625 19 H4 2.0546 -0.0341 0.9870 H 1 UNK 0.0654 20 H5 1.2662 3.8129 -0.4879 H 1 UNK 0.0676 21 H6 -2.6491 0.4054 1.0399 H 1 UNK 0.0637 22 H7 -3.2877 4.2376 -0.4383 H 1 UNK 0.0843 @BOND 1 1 14 1 2 2 11 ar 3 2 3 ar 4 11 10 ar 5 8 3 ar 6 8 7 ar 7 3 4 ar 8 14 7 1 9 7 6 ar 10 10 13 1 11 10 9 ar 12 13 12 3 13 4 9 ar 14 4 5 ar 15 6 5 ar 16 1 15 1 17 1 16 1 18 1 17 1 19 5 18 1 20 6 19 1 21 8 20 1 22 9 21 1 23 11 22 1 @MOLECULE FDBF03512 18 18 0 0 0 SMALL GASTEIGER @ATOM 1 N -2.8010 0.0770 1.1760 N.pl3 1 UNK -0.3567 2 Cl -3.4270 -2.3180 2.9380 Cl 1 UNK -0.0816 3 C -4.0250 -2.0260 1.3430 C.ar 1 UNK 0.0632 4 C1 -3.6650 -0.8840 0.6290 C.ar 1 UNK 0.0467 5 C2 -4.1660 -0.6790 -0.6570 C.ar 1 UNK 0.0036 6 C3 -5.0270 -1.6160 -1.2280 C.ar 1 UNK 0.1402 7 C4 -5.3860 -2.7590 -0.5130 C.ar 1 UNK 0.0840 8 Cl1 -6.4490 -3.9340 -1.1950 Cl 1 UNK -0.0797 9 C5 -4.8860 -2.9630 0.7730 C.ar 1 UNK -0.0197 10 O -5.5010 -1.3910 -2.4860 O.3 1 UNK -0.4936 11 C6 -5.0740 -0.1940 -3.1330 C.3 1 UNK 0.0789 12 H -2.5600 0.8762 0.6540 H 1 UNK 0.1424 13 H1 -2.4359 -0.0480 2.0817 H 1 UNK 0.1424 14 H2 -3.8994 0.1662 -1.1858 H 1 UNK 0.0673 15 H3 -5.1533 -3.8074 1.3026 H 1 UNK 0.0648 16 H4 -5.5143 -0.1383 -4.1066 H 1 UNK 0.0660 17 H5 -4.0078 -0.1983 -3.2234 H 1 UNK 0.0660 18 H6 -5.3795 0.6526 -2.5544 H 1 UNK 0.0660 @BOND 1 11 10 1 2 10 6 1 3 6 5 ar 4 6 7 ar 5 8 7 1 6 5 4 ar 7 7 9 ar 8 4 1 1 9 4 3 ar 10 9 3 ar 11 3 2 1 12 1 12 1 13 1 13 1 14 5 14 1 15 9 15 1 16 11 16 1 17 11 17 1 18 11 18 1 @MOLECULE FDBF03513 25 26 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.1740 2.1540 0.0730 O.3 1 UNK -0.4922 2 N -1.3100 3.7070 -0.3230 N.ar 1 UNK -0.2536 3 C -0.4550 2.7260 0.0220 C.ar 1 UNK 0.0745 4 C1 -0.9060 1.4900 0.5300 C.ar 1 UNK 0.0018 5 C2 0.0140 0.4880 0.8790 C.ar 1 UNK -0.0491 6 C3 1.3810 0.7040 0.7290 C.ar 1 UNK -0.0193 7 C4 1.8330 1.9190 0.2300 C.ar 1 UNK 0.1225 8 C5 0.9170 2.9150 -0.1180 C.ar 1 UNK 0.0060 9 C6 -2.2880 1.2990 0.6710 C.ar 1 UNK -0.0337 10 C7 -3.1710 2.3080 0.3160 C.ar 1 UNK 0.0704 11 C8 -2.6360 3.4830 -0.1720 C.ar 1 UNK 0.0456 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 0.1007 14 C10 3.7450 1.8000 -1.1790 C.3 1 UNK 0.0868 15 C11 5.2260 2.1550 -1.1620 C.3 1 UNK -0.0307 16 H -0.3253 -0.4137 1.2488 H 1 UNK 0.0625 17 H1 2.0546 -0.0341 0.9870 H 1 UNK 0.0654 18 H2 1.2662 3.8129 -0.4879 H 1 UNK 0.0676 19 H3 -2.6491 0.4054 1.0399 H 1 UNK 0.0637 20 H4 -3.2877 4.2376 -0.4383 H 1 UNK 0.0843 21 H5 3.6292 0.7489 -1.3426 H 1 UNK 0.0694 22 H6 3.2530 2.3323 -1.9661 H 1 UNK 0.0694 23 H7 5.7120 1.6198 -0.3732 H 1 UNK 0.0262 24 H8 5.3388 3.2069 -1.0016 H 1 UNK 0.0262 25 H9 5.6676 1.8878 -2.0993 H 1 UNK 0.0262 @BOND 1 14 15 1 2 14 1 1 3 2 11 ar 4 2 3 ar 5 11 10 ar 6 8 3 ar 7 8 7 ar 8 3 4 ar 9 1 7 1 10 7 6 ar 11 10 13 1 12 10 9 ar 13 13 12 3 14 4 9 ar 15 4 5 ar 16 6 5 ar 17 5 16 1 18 6 17 1 19 8 18 1 20 9 19 1 21 11 20 1 22 14 21 1 23 14 22 1 24 15 23 1 25 15 24 1 26 15 25 1 @MOLECULE FDBF03515 18 19 0 0 0 SMALL GASTEIGER @ATOM 1 N -1.3100 3.7070 -0.3230 N.ar 1 UNK -0.2537 2 C -0.4550 2.7260 0.0220 C.ar 1 UNK 0.0710 3 C1 -0.9060 1.4900 0.5300 C.ar 1 UNK 0.0016 4 C2 0.0140 0.4880 0.8790 C.ar 1 UNK -0.0525 5 C3 1.3810 0.7040 0.7290 C.ar 1 UNK -0.0611 6 C4 1.8330 1.9190 0.2300 C.ar 1 UNK -0.0597 7 C5 0.9170 2.9150 -0.1180 C.ar 1 UNK -0.0357 8 C6 -2.2880 1.2990 0.6710 C.ar 1 UNK -0.0337 9 C7 -3.1710 2.3080 0.3160 C.ar 1 UNK 0.0704 10 C8 -2.6360 3.4830 -0.1720 C.ar 1 UNK 0.0456 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 0.1007 13 H -0.3253 -0.4137 1.2488 H 1 UNK 0.0624 14 H1 2.0546 -0.0341 0.9870 H 1 UNK 0.0618 15 H2 2.8450 2.0860 0.1164 H 1 UNK 0.0618 16 H3 1.2662 3.8129 -0.4879 H 1 UNK 0.0639 17 H4 -2.6491 0.4054 1.0399 H 1 UNK 0.0637 18 H5 -3.2877 4.2376 -0.4383 H 1 UNK 0.0843 @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 7 ar 10 8 9 ar 11 9 10 ar 12 9 12 1 13 11 12 3 14 4 13 1 15 5 14 1 16 6 15 1 17 7 16 1 18 8 17 1 19 10 18 1 @MOLECULE FDBF03516 18 18 0 0 0 SMALL GASTEIGER @ATOM 1 N -2.4120 -2.8990 -0.0400 N.pl3 1 UNK -0.3431 2 N1 -0.3820 -1.6780 0.0070 N.ar 1 UNK -0.2180 3 C 0.2820 -0.4770 0.0360 C.ar 1 UNK 0.1205 4 C1 -0.4240 0.7380 0.0510 C.ar 1 UNK -0.0218 5 C2 -1.8150 0.7220 0.0350 C.ar 1 UNK -0.0553 6 C3 -2.4900 -0.4940 0.0050 C.ar 1 UNK -0.0220 7 C4 -1.7330 -1.6550 -0.0080 C.ar 1 UNK 0.1182 8 N2 1.6560 -0.4440 0.0500 N.pl3 1 UNK -0.3321 9 C5 2.4230 0.8030 0.0800 C.3 1 UNK -0.0011 10 H -3.3962 -2.9225 -0.0517 H 1 UNK 0.1437 11 H1 -1.8994 -3.7395 -0.0505 H 1 UNK 0.1437 12 H2 0.0855 1.6352 0.0737 H 1 UNK 0.0652 13 H3 -2.3437 1.6082 0.0453 H 1 UNK 0.0620 14 H4 -3.5213 -0.5305 -0.0072 H 1 UNK 0.0652 15 H5 2.1467 -1.2974 0.0394 H 1 UNK 0.1471 16 H6 1.7505 1.6352 0.0885 H 1 UNK 0.0426 17 H7 3.0480 0.8583 -0.7867 H 1 UNK 0.0426 18 H8 3.0309 0.8267 0.9602 H 1 UNK 0.0426 @BOND 1 1 7 1 2 7 6 ar 3 7 2 ar 4 6 5 ar 5 2 3 ar 6 5 4 ar 7 3 8 1 8 3 4 ar 9 8 9 1 10 1 10 1 11 1 11 1 12 4 12 1 13 5 13 1 14 6 14 1 15 8 15 1 16 9 16 1 17 9 17 1 18 9 18 1 @MOLECULE FDBF03517 28 29 0 0 0 SMALL GASTEIGER @ATOM 1 F 7.9690 -0.0930 -0.0900 F 1 UNK -0.2055 2 C 6.6480 0.1210 -0.0490 C.ar 1 UNK 0.1234 3 C1 5.9890 0.1860 1.1790 C.ar 1 UNK -0.0261 4 C2 4.6120 0.4080 1.2210 C.ar 1 UNK -0.0544 5 C3 3.8950 0.5660 0.0360 C.ar 1 UNK -0.0302 6 C4 4.5530 0.5010 -1.1920 C.ar 1 UNK -0.0544 7 C5 5.9300 0.2790 -1.2350 C.ar 1 UNK -0.0261 8 N -2.4120 -2.8990 -0.0400 N.pl3 1 UNK -0.3431 9 N1 -0.3820 -1.6780 0.0070 N.ar 1 UNK -0.2180 10 C6 0.2820 -0.4770 0.0360 C.ar 1 UNK 0.1210 11 C7 -0.4240 0.7380 0.0510 C.ar 1 UNK -0.0218 12 C8 -1.8150 0.7220 0.0350 C.ar 1 UNK -0.0553 13 C9 -2.4900 -0.4940 0.0050 C.ar 1 UNK -0.0220 14 C10 -1.7330 -1.6550 -0.0080 C.ar 1 UNK 0.1182 15 N2 1.6560 -0.4440 0.0500 N.pl3 1 UNK -0.3249 16 C11 2.4230 0.8030 0.0800 C.3 1 UNK 0.0357 17 H 6.5199 0.0699 2.0563 H 1 UNK 0.0646 18 H1 4.1244 0.4552 2.1293 H 1 UNK 0.0622 19 H2 4.0215 0.6171 -2.0689 H 1 UNK 0.0622 20 H3 6.4171 0.2317 -2.1436 H 1 UNK 0.0646 21 H4 -3.3962 -2.9225 -0.0517 H 1 UNK 0.1437 22 H5 -1.8994 -3.7395 -0.0505 H 1 UNK 0.1437 23 H6 0.0855 1.6352 0.0737 H 1 UNK 0.0652 24 H7 -2.3437 1.6082 0.0453 H 1 UNK 0.0620 25 H8 -3.5213 -0.5305 -0.0072 H 1 UNK 0.0652 26 H9 2.1467 -1.2974 0.0394 H 1 UNK 0.1478 27 H10 2.1452 1.3977 -0.7650 H 1 UNK 0.0511 28 H11 2.2000 1.3013 1.0003 H 1 UNK 0.0511 @BOND 1 7 6 ar 2 7 2 ar 3 6 5 ar 4 1 2 1 5 2 3 ar 6 8 14 1 7 14 13 ar 8 14 9 ar 9 13 12 ar 10 9 10 ar 11 12 11 ar 12 5 16 1 13 5 4 ar 14 10 15 1 15 10 11 ar 16 15 16 1 17 3 4 ar 18 3 17 1 19 4 18 1 20 6 19 1 21 7 20 1 22 8 21 1 23 8 22 1 24 11 23 1 25 12 24 1 26 13 25 1 27 15 26 1 28 16 27 1 29 16 28 1 @MOLECULE FDBF03518 14 14 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.2230 4.1820 -0.0800 C.ar 1 UNK -0.0046 2 C1 1.0770 4.6830 0.0180 C.ar 1 UNK 0.0350 3 N 2.0080 3.6990 0.0300 N.ar 1 UNK -0.2523 4 C2 1.5190 2.4430 -0.0580 C.ar 1 UNK 0.0780 5 S -0.2240 2.5140 -0.1570 S.2 1 UNK -0.0806 6 C3 1.9590 0.2900 1.1170 C.3 1 UNK -0.0593 7 C4 2.3820 1.1820 -0.0680 C.3 1 UNK -0.0068 8 H -1.0729 4.7670 -0.1020 H 1 UNK 0.0709 9 H1 1.3027 5.6884 0.0748 H 1 UNK 0.0835 10 H2 2.5546 -0.5989 1.1247 H 1 UNK 0.0233 11 H3 0.9269 0.0269 1.0148 H 1 UNK 0.0233 12 H4 2.1021 0.8231 2.0336 H 1 UNK 0.0233 13 H5 3.4132 1.4496 0.0318 H 1 UNK 0.0331 14 H6 2.2496 0.6545 -0.9895 H 1 UNK 0.0331 @BOND 1 5 1 ar 2 5 4 ar 3 1 2 ar 4 7 4 1 5 7 6 1 6 4 3 ar 7 2 3 ar 8 1 8 1 9 2 9 1 10 6 10 1 11 6 11 1 12 6 12 1 13 7 13 1 14 7 14 1 @MOLECULE FDBF03519 16 16 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.8860 1.5400 0.0490 C.3 1 UNK 0.0720 2 O 4.0640 2.2980 1.2520 O.3 1 UNK -0.3903 3 C1 6.3790 -2.0160 0.1290 C.ar 1 UNK -0.0237 4 C2 6.8120 -0.8450 0.7550 C.ar 1 UNK -0.0234 5 C3 6.0190 0.3040 0.7290 C.ar 1 UNK 0.1289 6 C4 4.7770 0.2900 0.0820 C.ar 1 UNK 0.0157 7 C5 4.3520 -0.8850 -0.5460 C.ar 1 UNK -0.0184 8 C6 5.1460 -2.0340 -0.5240 C.ar 1 UNK 0.1239 9 F 4.7260 -3.1430 -1.1250 F 1 UNK -0.2055 10 F1 6.4620 1.4090 1.3230 F 1 UNK -0.2051 11 H 2.8614 1.2432 -0.0349 H 1 UNK 0.0608 12 H1 4.1577 2.1441 -0.7913 H 1 UNK 0.0608 13 H2 3.8186 1.7536 2.0164 H 1 UNK 0.2098 14 H3 6.9678 -2.8633 0.1493 H 1 UNK 0.0647 15 H4 7.7231 -0.8288 1.2395 H 1 UNK 0.0647 16 H5 3.4414 -0.9034 -1.0312 H 1 UNK 0.0650 @BOND 1 9 8 1 2 7 8 ar 3 7 6 ar 4 8 3 ar 5 1 6 1 6 1 2 1 7 6 5 ar 8 3 4 ar 9 5 4 ar 10 5 10 1 11 1 11 1 12 1 12 1 13 2 13 1 14 3 14 1 15 4 15 1 16 7 16 1 @MOLECULE FDBF03520 19 19 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.8860 1.5400 0.0490 C.3 1 UNK 0.0801 2 O 4.0640 2.2980 1.2520 O.3 1 UNK -0.3874 3 C1 4.2990 2.4070 -1.1600 C.3 1 UNK -0.0347 4 C2 6.3790 -2.0160 0.1290 C.ar 1 UNK -0.0237 5 C3 6.8120 -0.8450 0.7550 C.ar 1 UNK -0.0234 6 C4 6.0190 0.3040 0.7290 C.ar 1 UNK 0.1292 7 C5 4.7770 0.2900 0.0820 C.ar 1 UNK 0.0185 8 C6 4.3520 -0.8850 -0.5460 C.ar 1 UNK -0.0181 9 C7 5.1460 -2.0340 -0.5240 C.ar 1 UNK 0.1239 10 F 4.7260 -3.1430 -1.1250 F 1 UNK -0.2055 11 F1 6.4620 1.4090 1.3230 F 1 UNK -0.2051 12 H 2.8598 1.2482 -0.0333 H 1 UNK 0.0641 13 H1 4.9931 2.5651 1.3314 H 1 UNK 0.2102 14 H2 5.3263 2.6896 -1.0619 H 1 UNK 0.0258 15 H3 3.6891 3.2855 -1.1939 H 1 UNK 0.0258 16 H4 4.1678 1.8467 -2.0621 H 1 UNK 0.0258 17 H5 6.9678 -2.8633 0.1493 H 1 UNK 0.0647 18 H6 7.7231 -0.8288 1.2395 H 1 UNK 0.0647 19 H7 3.4414 -0.9034 -1.0312 H 1 UNK 0.0651 @BOND 1 3 1 1 2 10 9 1 3 8 9 ar 4 8 7 ar 5 9 4 ar 6 1 7 1 7 1 2 1 8 7 6 ar 9 4 5 ar 10 6 5 ar 11 6 11 1 12 1 12 1 13 2 13 1 14 3 14 1 15 3 15 1 16 3 16 1 17 4 17 1 18 5 18 1 19 8 19 1 @MOLECULE FDBF03521 25 26 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.8860 1.5400 0.0490 C.3 1 UNK 0.1024 2 O 4.0640 2.2980 1.2520 O.3 1 UNK -0.3853 3 C1 7.7970 2.8610 -1.1690 C.ar 1 UNK 0.1379 4 N 7.3810 3.9240 -0.4590 N.ar 1 UNK -0.2228 5 C2 6.0420 3.9300 -0.3640 C.ar 1 UNK 0.1144 6 N1 5.6450 2.8320 -1.0330 N.ar 1 UNK -0.2492 7 N2 6.6930 2.1780 -1.5310 N.ar 1 UNK -0.1583 8 C3 4.2990 2.4070 -1.1600 C.3 1 UNK 0.0734 9 C4 6.3790 -2.0160 0.1290 C.ar 1 UNK -0.0237 10 C5 6.8120 -0.8450 0.7550 C.ar 1 UNK -0.0234 11 C6 6.0190 0.3040 0.7290 C.ar 1 UNK 0.1292 12 C7 4.7770 0.2900 0.0820 C.ar 1 UNK 0.0205 13 C8 4.3520 -0.8850 -0.5460 C.ar 1 UNK -0.0180 14 C9 5.1460 -2.0340 -0.5240 C.ar 1 UNK 0.1239 15 F 4.7260 -3.1430 -1.1250 F 1 UNK -0.2055 16 F1 6.4620 1.4090 1.3230 F 1 UNK -0.2051 17 H 2.8598 1.2482 -0.0333 H 1 UNK 0.0663 18 H1 4.9931 2.5651 1.3314 H 1 UNK 0.2103 19 H2 8.7738 2.6152 -1.3936 H 1 UNK 0.1065 20 H3 5.4479 4.6238 0.1163 H 1 UNK 0.1044 21 H4 4.1949 1.8324 -2.0566 H 1 UNK 0.0538 22 H5 3.6671 3.2697 -1.1975 H 1 UNK 0.0538 23 H6 6.9678 -2.8633 0.1493 H 1 UNK 0.0647 24 H7 7.7231 -0.8288 1.2395 H 1 UNK 0.0647 25 H8 3.4414 -0.9034 -1.0312 H 1 UNK 0.0651 @BOND 1 7 3 ar 2 7 6 ar 3 3 4 ar 4 8 6 1 5 8 1 1 6 15 14 1 7 6 5 ar 8 13 14 ar 9 13 12 ar 10 14 9 ar 11 4 5 ar 12 1 12 1 13 1 2 1 14 12 11 ar 15 9 10 ar 16 11 10 ar 17 11 16 1 18 1 17 1 19 2 18 1 20 3 19 1 21 5 20 1 22 8 21 1 23 8 22 1 24 9 23 1 25 10 24 1 26 13 25 1 @MOLECULE FDBF03522 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C 6.3790 -2.0160 0.1290 C.ar 1 UNK -0.0237 2 C1 6.8120 -0.8450 0.7550 C.ar 1 UNK -0.0237 3 C2 6.0190 0.3040 0.7290 C.ar 1 UNK 0.1236 4 C3 4.7770 0.2900 0.0820 C.ar 1 UNK -0.0237 5 C4 4.3520 -0.8850 -0.5460 C.ar 1 UNK -0.0237 6 C5 5.1460 -2.0340 -0.5240 C.ar 1 UNK 0.1236 7 F 4.7260 -3.1430 -1.1250 F 1 UNK -0.2055 8 F1 6.4620 1.4090 1.3230 F 1 UNK -0.2055 9 H 6.9678 -2.8633 0.1493 H 1 UNK 0.0647 10 H1 7.7231 -0.8288 1.2395 H 1 UNK 0.0647 11 H2 4.1840 1.1345 0.0689 H 1 UNK 0.0647 12 H3 3.4414 -0.9034 -1.0312 H 1 UNK 0.0647 @BOND 1 1 2 ar 2 1 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 1 9 1 10 2 10 1 11 4 11 1 12 5 12 1 @MOLECULE FDBF03523 30 32 0 0 0 SMALL GASTEIGER @ATOM 1 N -1.1060 -3.1710 -0.0300 N.4 1 UNK 0.2292 2 C -0.0510 -3.8820 0.7010 C.3 1 UNK -0.0175 3 C1 1.0660 -2.9250 1.1230 C.3 1 UNK 0.0524 4 N1 1.5730 -2.1820 -0.0370 N.pl3 1 UNK -0.3197 5 C2 0.5540 -1.5490 -0.8800 C.3 1 UNK 0.0524 6 C3 -0.5470 -2.5500 -1.2360 C.3 1 UNK -0.0175 7 O 6.5560 0.1860 0.2870 O.2 1 UNK -0.4629 8 C4 5.3930 -0.5220 0.2290 C.ar 1 UNK 0.1349 9 C5 4.3200 0.3330 -0.0010 C.ar 1 UNK 0.0219 10 C6 3.0300 -0.2190 -0.0920 C.ar 1 UNK -0.0299 11 C7 2.8510 -1.6170 0.0510 C.ar 1 UNK 0.0308 12 C8 3.9830 -2.4300 0.2820 C.ar 1 UNK -0.0371 13 C9 5.2750 -1.9030 0.3770 C.ar 1 UNK -0.0170 14 C10 4.8760 1.6360 -0.0860 C.ar 1 UNK -0.0161 15 C11 6.2320 1.4920 0.0950 C.ar 1 UNK 0.0931 16 H -1.8362 -3.8312 -0.2971 H 1 UNK 0.2015 17 H1 -1.4993 -2.4456 0.5695 H 1 UNK 0.2015 18 H2 0.3598 -4.6425 0.0703 H 1 UNK 0.0829 19 H3 -0.4790 -4.3147 1.5810 H 1 UNK 0.0829 20 H4 0.6832 -2.2334 1.8441 H 1 UNK 0.0516 21 H5 1.8672 -3.4940 1.5462 H 1 UNK 0.0516 22 H6 0.1226 -0.7248 -0.3514 H 1 UNK 0.0516 23 H7 1.0159 -1.2082 -1.7830 H 1 UNK 0.0516 24 H8 -0.1361 -3.3130 -1.8636 H 1 UNK 0.0829 25 H9 -1.3306 -2.0273 -1.7436 H 1 UNK 0.0829 26 H10 2.2162 0.3923 -0.2624 H 1 UNK 0.0643 27 H11 3.8520 -3.4485 0.3842 H 1 UNK 0.0637 28 H12 6.0965 -2.5040 0.5474 H 1 UNK 0.0655 29 H13 4.3644 2.5169 -0.2509 H 1 UNK 0.0655 30 H14 6.9107 2.2694 0.0862 H 1 UNK 0.1029 @BOND 1 6 5 1 2 6 1 1 3 5 4 1 4 10 9 ar 5 10 11 ar 6 14 9 ar 7 14 15 ar 8 4 11 1 9 4 3 1 10 1 2 1 11 9 8 ar 12 11 12 ar 13 15 7 ar 14 8 7 ar 15 8 13 ar 16 12 13 ar 17 2 3 1 18 1 16 1 19 1 17 1 20 2 18 1 21 2 19 1 22 3 20 1 23 3 21 1 24 5 22 1 25 5 23 1 26 6 24 1 27 6 25 1 28 10 26 1 29 12 27 1 30 13 28 1 31 14 29 1 32 15 30 1 @MOLECULE FDBF03524 20 21 0 0 0 SMALL GASTEIGER @ATOM 1 C -4.9920 -1.4380 -0.8850 C.3 1 UNK -0.0377 2 N -6.7710 0.7740 1.4120 N.4 1 UNK -0.3604 3 C1 -6.5840 -0.4510 0.8300 C.3 1 UNK 0.0056 4 C2 -5.5370 -0.3300 -0.0340 C.3 1 UNK -0.0254 5 C3 -5.0540 0.9940 0.0040 C.3 1 UNK 0.0038 6 C4 -5.8500 1.6760 0.9270 C.3 1 UNK 0.0468 7 C5 -5.6640 3.0290 1.2300 C.3 1 UNK -0.0366 8 C6 -4.6320 3.7040 0.5710 C.3 1 UNK -0.0424 9 C7 -3.8220 3.0490 -0.3540 C.3 1 UNK 0.0525 10 C8 -4.0200 1.6950 -0.6480 C.3 1 UNK -0.0349 11 N1 -1.9250 4.3490 -1.5480 N.1 1 UNK -0.1909 12 C9 -2.7750 3.7670 -1.0130 C.1 1 UNK 0.0992 13 H -4.1730 -1.0706 -1.4674 H 1 UNK 0.0278 14 H1 -5.7603 -1.7978 -1.5371 H 1 UNK 0.0278 15 H2 -4.6539 -2.2362 -0.2577 H 1 UNK 0.0278 16 H3 -7.4636 0.9803 2.0805 H 1 UNK 0.1653 17 H4 -7.1330 -1.3058 1.0115 H 1 UNK 0.0810 18 H5 -6.2666 3.5114 1.9150 H 1 UNK 0.0639 19 H6 -4.4678 4.7027 0.7729 H 1 UNK 0.0631 20 H7 -3.4160 1.2158 -1.3340 H 1 UNK 0.0637 @BOND 1 11 12 3 2 12 9 1 3 1 4 1 4 10 9 1 5 10 5 1 6 9 8 1 7 4 5 1 8 4 3 1 9 5 6 1 10 8 7 1 11 3 2 1 12 6 7 1 13 6 2 1 14 1 13 1 15 1 14 1 16 1 15 1 17 2 16 1 18 3 17 1 19 7 18 1 20 8 19 1 21 10 20 1 @MOLECULE FDBF03525 19 20 0 0 0 SMALL GASTEIGER @ATOM 1 O 6.5560 0.1860 0.2870 O.2 1 UNK -0.4502 2 C 5.3930 -0.5220 0.2290 C.ar 1 UNK 0.1359 3 C1 4.3200 0.3330 -0.0010 C.ar 1 UNK 0.0209 4 C2 3.0300 -0.2190 -0.0920 C.ar 1 UNK -0.0510 5 C3 2.8510 -1.6170 0.0510 C.ar 1 UNK -0.0610 6 C4 3.9830 -2.4300 0.2820 C.ar 1 UNK -0.0582 7 C5 5.2750 -1.9030 0.3770 C.ar 1 UNK -0.0187 8 C6 4.8760 1.6360 -0.0860 C.ar 1 UNK -0.0035 9 C7 6.2320 1.4920 0.0950 C.ar 1 UNK 0.1903 10 O1 7.1370 3.6830 -0.0730 O.2 1 UNK -0.2671 11 C8 7.2860 2.4480 0.1100 C.2 1 UNK 0.2769 12 N 8.5970 1.9910 0.3220 N.am 1 UNK -0.3228 13 H 2.2162 0.3923 -0.2624 H 1 UNK 0.0625 14 H1 1.9094 -2.0345 -0.0125 H 1 UNK 0.0618 15 H2 3.8520 -3.4485 0.3842 H 1 UNK 0.0619 16 H3 6.0965 -2.5040 0.5474 H 1 UNK 0.0654 17 H4 4.3644 2.5169 -0.2509 H 1 UNK 0.0663 18 H5 9.3450 2.6310 0.3372 H 1 UNK 0.1453 19 H6 8.7680 1.0307 0.4554 H 1 UNK 0.1453 @BOND 1 4 3 ar 2 4 5 ar 3 8 3 ar 4 8 9 ar 5 10 11 2 6 3 2 ar 7 5 6 ar 8 9 11 1 9 9 1 ar 10 11 12 am 11 2 1 ar 12 2 7 ar 13 6 7 ar 14 4 13 1 15 5 14 1 16 6 15 1 17 7 16 1 18 8 17 1 19 12 18 1 20 12 19 1 @MOLECULE FDBF03526 33 35 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.1930 -4.0850 -0.3800 C.3 1 UNK -0.0430 2 N -1.1060 -3.1710 -0.0300 N.4 1 UNK 0.2353 3 C1 -0.0510 -3.8820 0.7010 C.3 1 UNK -0.0160 4 C2 1.0660 -2.9250 1.1230 C.3 1 UNK 0.0525 5 N1 1.5730 -2.1820 -0.0370 N.pl3 1 UNK -0.3197 6 C3 0.5540 -1.5490 -0.8800 C.3 1 UNK 0.0525 7 C4 -0.5470 -2.5500 -1.2360 C.3 1 UNK -0.0160 8 O 6.5560 0.1860 0.2870 O.2 1 UNK -0.4629 9 C5 5.3930 -0.5220 0.2290 C.ar 1 UNK 0.1349 10 C6 4.3200 0.3330 -0.0010 C.ar 1 UNK 0.0219 11 C7 3.0300 -0.2190 -0.0920 C.ar 1 UNK -0.0299 12 C8 2.8510 -1.6170 0.0510 C.ar 1 UNK 0.0308 13 C9 3.9830 -2.4300 0.2820 C.ar 1 UNK -0.0371 14 C10 5.2750 -1.9030 0.3770 C.ar 1 UNK -0.0170 15 C11 4.8760 1.6360 -0.0860 C.ar 1 UNK -0.0161 16 C12 6.2320 1.4920 0.0950 C.ar 1 UNK 0.0931 17 H -2.9518 -3.5498 -0.9116 H 1 UNK 0.0778 18 H1 -2.6098 -4.5020 0.5129 H 1 UNK 0.0778 19 H2 -1.8126 -4.8718 -0.9973 H 1 UNK 0.0778 20 H3 -1.4865 -2.4394 0.5703 H 1 UNK 0.2032 21 H4 0.3598 -4.6425 0.0703 H 1 UNK 0.0830 22 H5 -0.4790 -4.3147 1.5810 H 1 UNK 0.0830 23 H6 0.6832 -2.2334 1.8441 H 1 UNK 0.0516 24 H7 1.8672 -3.4940 1.5462 H 1 UNK 0.0516 25 H8 0.1226 -0.7248 -0.3514 H 1 UNK 0.0516 26 H9 1.0159 -1.2082 -1.7830 H 1 UNK 0.0516 27 H10 -0.1361 -3.3130 -1.8636 H 1 UNK 0.0830 28 H11 -1.3306 -2.0273 -1.7436 H 1 UNK 0.0830 29 H12 2.2162 0.3923 -0.2624 H 1 UNK 0.0643 30 H13 3.8520 -3.4485 0.3842 H 1 UNK 0.0637 31 H14 6.0965 -2.5040 0.5474 H 1 UNK 0.0655 32 H15 4.3644 2.5169 -0.2509 H 1 UNK 0.0655 33 H16 6.9107 2.2694 0.0862 H 1 UNK 0.1029 @BOND 1 7 6 1 2 7 2 1 3 6 5 1 4 1 2 1 5 11 10 ar 6 11 12 ar 7 15 10 ar 8 15 16 ar 9 5 12 1 10 5 4 1 11 2 3 1 12 10 9 ar 13 12 13 ar 14 16 8 ar 15 9 8 ar 16 9 14 ar 17 13 14 ar 18 3 4 1 19 1 17 1 20 1 18 1 21 1 19 1 22 2 20 1 23 3 21 1 24 3 22 1 25 4 23 1 26 4 24 1 27 6 25 1 28 6 26 1 29 7 27 1 30 7 28 1 31 11 29 1 32 13 30 1 33 14 31 1 34 15 32 1 35 16 33 1 @MOLECULE FDBF03527 36 38 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.1930 -4.0850 -0.3800 C.3 1 UNK -0.0347 2 C1 -3.3210 -3.3260 -1.0770 C.3 1 UNK -0.0245 3 N -1.1060 -3.1710 -0.0300 N.4 1 UNK 0.2373 4 C2 -0.0510 -3.8820 0.7010 C.3 1 UNK -0.0158 5 C3 1.0660 -2.9250 1.1230 C.3 1 UNK 0.0525 6 N1 1.5730 -2.1820 -0.0370 N.pl3 1 UNK -0.3197 7 C4 0.5540 -1.5490 -0.8800 C.3 1 UNK 0.0525 8 C5 -0.5470 -2.5500 -1.2360 C.3 1 UNK -0.0158 9 O 6.5560 0.1860 0.2870 O.2 1 UNK -0.4629 10 C6 5.3930 -0.5220 0.2290 C.ar 1 UNK 0.1349 11 C7 4.3200 0.3330 -0.0010 C.ar 1 UNK 0.0219 12 C8 3.0300 -0.2190 -0.0920 C.ar 1 UNK -0.0299 13 C9 2.8510 -1.6170 0.0510 C.ar 1 UNK 0.0308 14 C10 3.9830 -2.4300 0.2820 C.ar 1 UNK -0.0371 15 C11 5.2750 -1.9030 0.3770 C.ar 1 UNK -0.0170 16 C12 4.8760 1.6360 -0.0860 C.ar 1 UNK -0.0161 17 C13 6.2320 1.4920 0.0950 C.ar 1 UNK 0.0931 18 H -1.8193 -4.8428 -1.0365 H 1 UNK 0.0812 19 H1 -2.5746 -4.5305 0.5149 H 1 UNK 0.0812 20 H2 -2.9479 -2.8769 -1.9737 H 1 UNK 0.0281 21 H3 -3.6942 -2.5640 -0.4251 H 1 UNK 0.0281 22 H4 -4.1109 -4.0055 -1.3204 H 1 UNK 0.0281 23 H5 -1.4865 -2.4394 0.5703 H 1 UNK 0.2034 24 H6 0.3598 -4.6425 0.0703 H 1 UNK 0.0830 25 H7 -0.4790 -4.3147 1.5810 H 1 UNK 0.0830 26 H8 0.6832 -2.2334 1.8441 H 1 UNK 0.0516 27 H9 1.8672 -3.4940 1.5462 H 1 UNK 0.0516 28 H10 0.1226 -0.7248 -0.3514 H 1 UNK 0.0516 29 H11 1.0159 -1.2082 -1.7830 H 1 UNK 0.0516 30 H12 -0.1361 -3.3130 -1.8636 H 1 UNK 0.0830 31 H13 -1.3306 -2.0273 -1.7436 H 1 UNK 0.0830 32 H14 2.2162 0.3923 -0.2624 H 1 UNK 0.0643 33 H15 3.8520 -3.4485 0.3842 H 1 UNK 0.0637 34 H16 6.0965 -2.5040 0.5474 H 1 UNK 0.0655 35 H17 4.3644 2.5169 -0.2509 H 1 UNK 0.0655 36 H18 6.9107 2.2694 0.0862 H 1 UNK 0.1029 @BOND 1 8 7 1 2 8 3 1 3 2 1 1 4 7 6 1 5 1 3 1 6 12 11 ar 7 12 13 ar 8 16 11 ar 9 16 17 ar 10 6 13 1 11 6 5 1 12 3 4 1 13 11 10 ar 14 13 14 ar 15 17 9 ar 16 10 9 ar 17 10 15 ar 18 14 15 ar 19 4 5 1 20 1 18 1 21 1 19 1 22 2 20 1 23 2 21 1 24 2 22 1 25 3 23 1 26 4 24 1 27 4 25 1 28 5 26 1 29 5 27 1 30 7 28 1 31 7 29 1 32 8 30 1 33 8 31 1 34 12 32 1 35 14 33 1 36 15 34 1 37 16 35 1 38 17 36 1 @MOLECULE FDBF03528 39 41 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.8850 -2.2250 -0.1770 C.3 1 UNK -0.0605 2 C1 -2.1930 -4.0850 -0.3800 C.3 1 UNK -0.0320 3 C2 -3.3210 -3.3260 -1.0770 C.3 1 UNK -0.0153 4 N -1.1060 -3.1710 -0.0300 N.4 1 UNK 0.2374 5 C3 -0.0510 -3.8820 0.7010 C.3 1 UNK -0.0158 6 C4 1.0660 -2.9250 1.1230 C.3 1 UNK 0.0525 7 N1 1.5730 -2.1820 -0.0370 N.pl3 1 UNK -0.3197 8 C5 0.5540 -1.5490 -0.8800 C.3 1 UNK 0.0525 9 C6 -0.5470 -2.5500 -1.2360 C.3 1 UNK -0.0158 10 O 6.5560 0.1860 0.2870 O.2 1 UNK -0.4629 11 C7 5.3930 -0.5220 0.2290 C.ar 1 UNK 0.1349 12 C8 4.3200 0.3330 -0.0010 C.ar 1 UNK 0.0219 13 C9 3.0300 -0.2190 -0.0920 C.ar 1 UNK -0.0299 14 C10 2.8510 -1.6170 0.0510 C.ar 1 UNK 0.0308 15 C11 3.9830 -2.4300 0.2820 C.ar 1 UNK -0.0371 16 C12 5.2750 -1.9030 0.3770 C.ar 1 UNK -0.0170 17 C13 4.8760 1.6360 -0.0860 C.ar 1 UNK -0.0161 18 C14 6.2320 1.4920 0.0950 C.ar 1 UNK 0.0931 19 H -4.6711 -1.7122 -0.6907 H 1 UNK 0.0232 20 H1 -3.1077 -1.5318 0.0684 H 1 UNK 0.0232 21 H2 -4.2706 -2.6609 0.7209 H 1 UNK 0.0232 22 H3 -1.8193 -4.8428 -1.0365 H 1 UNK 0.0814 23 H4 -2.5746 -4.5305 0.5149 H 1 UNK 0.0814 24 H5 -4.1045 -4.0124 -1.3217 H 1 UNK 0.0314 25 H6 -2.9275 -2.8718 -1.9623 H 1 UNK 0.0314 26 H7 -1.4865 -2.4394 0.5703 H 1 UNK 0.2034 27 H8 0.3598 -4.6425 0.0703 H 1 UNK 0.0830 28 H9 -0.4790 -4.3147 1.5810 H 1 UNK 0.0830 29 H10 0.6832 -2.2334 1.8441 H 1 UNK 0.0516 30 H11 1.8672 -3.4940 1.5462 H 1 UNK 0.0516 31 H12 0.1226 -0.7248 -0.3514 H 1 UNK 0.0516 32 H13 1.0159 -1.2082 -1.7830 H 1 UNK 0.0516 33 H14 -0.1361 -3.3130 -1.8636 H 1 UNK 0.0830 34 H15 -1.3306 -2.0273 -1.7436 H 1 UNK 0.0830 35 H16 2.2162 0.3923 -0.2624 H 1 UNK 0.0643 36 H17 3.8520 -3.4485 0.3842 H 1 UNK 0.0637 37 H18 6.0965 -2.5040 0.5474 H 1 UNK 0.0655 38 H19 4.3644 2.5169 -0.2509 H 1 UNK 0.0655 39 H20 6.9107 2.2694 0.0862 H 1 UNK 0.1029 @BOND 1 9 8 1 2 9 4 1 3 3 2 1 4 3 1 1 5 8 7 1 6 2 4 1 7 13 12 ar 8 13 14 ar 9 17 12 ar 10 17 18 ar 11 7 14 1 12 7 6 1 13 4 5 1 14 12 11 ar 15 14 15 ar 16 18 10 ar 17 11 10 ar 18 11 16 ar 19 15 16 ar 20 5 6 1 21 1 19 1 22 1 20 1 23 1 21 1 24 2 22 1 25 2 23 1 26 3 24 1 27 3 25 1 28 4 26 1 29 5 27 1 30 5 28 1 31 6 29 1 32 6 30 1 33 8 31 1 34 8 32 1 35 9 33 1 36 9 34 1 37 13 35 1 38 15 36 1 39 16 37 1 40 17 38 1 41 18 39 1 @MOLECULE FDBF03529 17 18 0 0 0 SMALL GASTEIGER @ATOM 1 N -6.7710 0.7740 1.4120 N.4 1 UNK -0.3606 2 C -6.5840 -0.4510 0.8300 C.3 1 UNK 0.0027 3 C1 -5.5370 -0.3300 -0.0340 C.3 1 UNK -0.0366 4 C2 -5.0540 0.9940 0.0040 C.3 1 UNK 0.0009 5 C3 -5.8500 1.6760 0.9270 C.3 1 UNK 0.0465 6 C4 -5.6640 3.0290 1.2300 C.3 1 UNK -0.0366 7 C5 -4.6320 3.7040 0.5710 C.3 1 UNK -0.0424 8 C6 -3.8220 3.0490 -0.3540 C.3 1 UNK 0.0525 9 C7 -4.0200 1.6950 -0.6480 C.3 1 UNK -0.0352 10 N1 -1.9250 4.3490 -1.5480 N.1 1 UNK -0.1909 11 C8 -2.7750 3.7670 -1.0130 C.1 1 UNK 0.0992 12 H -7.4636 0.9803 2.0805 H 1 UNK 0.1653 13 H1 -7.1330 -1.3058 1.0115 H 1 UNK 0.0807 14 H2 -5.1577 -1.0878 -0.6230 H 1 UNK 0.0638 15 H3 -6.2666 3.5114 1.9150 H 1 UNK 0.0639 16 H4 -4.4678 4.7027 0.7729 H 1 UNK 0.0631 17 H5 -3.4160 1.2158 -1.3340 H 1 UNK 0.0637 @BOND 1 1 2 1 2 1 5 1 3 2 3 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 11 8 11 1 12 10 11 3 13 1 12 1 14 2 13 1 15 3 14 1 16 6 15 1 17 7 16 1 18 9 17 1 @MOLECULE FDBF03530 22 22 0 0 0 SMALL GASTEIGER @ATOM 1 O -5.2820 0.1610 -0.8050 O.3 1 UNK -0.4951 2 C -5.8550 1.4060 -1.1510 C.3 1 UNK 0.0788 3 N 0.8870 0.1000 0.6150 N.4 1 UNK 0.2218 4 C1 -0.1800 0.1710 1.6040 C.3 1 UNK -0.0094 5 C2 -1.5420 0.1690 0.9620 C.ar 1 UNK -0.0028 6 C3 -2.1850 -1.0380 0.7300 C.ar 1 UNK -0.0501 7 C4 -3.4460 -1.0410 0.1340 C.ar 1 UNK -0.0195 8 C5 -4.0510 0.1650 -0.2240 C.ar 1 UNK 0.1201 9 C6 -3.3940 1.3720 0.0140 C.ar 1 UNK -0.0195 10 C7 -2.1330 1.3740 0.6100 C.ar 1 UNK -0.0501 11 H -6.8154 1.2456 -1.5947 H 1 UNK 0.0660 12 H1 -5.2192 1.9096 -1.8489 H 1 UNK 0.0660 13 H2 -5.9642 2.0052 -0.2713 H 1 UNK 0.0660 14 H3 1.7904 0.1037 1.0886 H 1 UNK 0.1997 15 H4 0.8268 0.9050 -0.0085 H 1 UNK 0.1997 16 H5 0.7911 -0.7583 0.0724 H 1 UNK 0.1997 17 H6 -0.0664 1.0710 2.1714 H 1 UNK 0.0866 18 H7 -0.1081 -0.6925 2.2318 H 1 UNK 0.0866 19 H8 -1.7338 -1.9271 0.9964 H 1 UNK 0.0623 20 H9 -3.9316 -1.9344 -0.0422 H 1 UNK 0.0654 21 H10 -3.8409 2.2637 -0.2509 H 1 UNK 0.0654 22 H11 -1.6433 2.2649 0.7878 H 1 UNK 0.0623 @BOND 1 2 1 1 2 1 8 1 3 8 9 ar 4 8 7 ar 5 9 10 ar 6 7 6 ar 7 10 5 ar 8 3 4 1 9 6 5 ar 10 5 4 1 11 2 11 1 12 2 12 1 13 2 13 1 14 3 14 1 15 3 15 1 16 3 16 1 17 4 17 1 18 4 18 1 19 6 19 1 20 7 20 1 21 9 21 1 22 10 22 1 @MOLECULE FDBF03531 25 25 0 0 0 SMALL GASTEIGER @ATOM 1 O -5.2820 0.1610 -0.8050 O.3 1 UNK -0.4951 2 C -5.8550 1.4060 -1.1510 C.3 1 UNK 0.0788 3 N 0.8870 0.1000 0.6150 N.4 1 UNK 0.2281 4 C1 1.4490 1.3520 0.1200 C.3 1 UNK -0.0445 5 C2 -0.1800 0.1710 1.6040 C.3 1 UNK -0.0080 6 C3 -1.5420 0.1690 0.9620 C.ar 1 UNK -0.0028 7 C4 -2.1850 -1.0380 0.7300 C.ar 1 UNK -0.0501 8 C5 -3.4460 -1.0410 0.1340 C.ar 1 UNK -0.0195 9 C6 -4.0510 0.1650 -0.2240 C.ar 1 UNK 0.1201 10 C7 -3.3940 1.3720 0.0140 C.ar 1 UNK -0.0195 11 C8 -2.1330 1.3740 0.6100 C.ar 1 UNK -0.0501 12 H -6.8154 1.2456 -1.5947 H 1 UNK 0.0660 13 H1 -5.2192 1.9096 -1.8489 H 1 UNK 0.0660 14 H2 -5.9642 2.0052 -0.2713 H 1 UNK 0.0660 15 H3 1.6514 -0.4314 1.0317 H 1 UNK 0.2014 16 H4 0.4474 -0.3219 -0.2030 H 1 UNK 0.2014 17 H5 1.9355 1.8664 0.9223 H 1 UNK 0.0777 18 H6 0.6645 1.9645 -0.2727 H 1 UNK 0.0777 19 H7 2.1593 1.1433 -0.6526 H 1 UNK 0.0777 20 H8 -0.0664 1.0710 2.1714 H 1 UNK 0.0866 21 H9 -0.1081 -0.6925 2.2318 H 1 UNK 0.0866 22 H10 -1.7338 -1.9271 0.9964 H 1 UNK 0.0623 23 H11 -3.9316 -1.9344 -0.0422 H 1 UNK 0.0654 24 H12 -3.8409 2.2637 -0.2509 H 1 UNK 0.0654 25 H13 -1.6433 2.2649 0.7878 H 1 UNK 0.0623 @BOND 1 2 1 1 2 1 9 1 3 9 10 ar 4 9 8 ar 5 10 11 ar 6 4 3 1 7 8 7 ar 8 11 6 ar 9 3 5 1 10 7 6 ar 11 6 5 1 12 2 12 1 13 2 13 1 14 2 14 1 15 3 15 1 16 3 16 1 17 4 17 1 18 4 18 1 19 4 19 1 20 5 20 1 21 5 21 1 22 7 22 1 23 8 23 1 24 10 24 1 25 11 25 1 @MOLECULE FDBF03532 15 15 0 0 0 SMALL GASTEIGER @ATOM 1 C 5.9080 2.2030 -0.0100 C.ar 1 UNK 0.1246 2 C1 5.1350 2.9130 -0.9330 C.ar 1 UNK -0.0215 3 C2 5.6010 4.1410 -1.4060 C.ar 1 UNK -0.0571 4 C3 6.8300 4.6260 -0.9510 C.ar 1 UNK -0.0435 5 C4 7.5690 3.8660 -0.0410 C.ar 1 UNK 0.0297 6 N 7.1020 2.6790 0.4000 N.ar 1 UNK -0.2401 7 C5 4.2060 0.7160 0.9200 C.2 1 UNK 0.2052 8 O 3.8380 -0.4170 1.1840 O.2 1 UNK -0.2791 9 N1 5.4710 0.9510 0.4940 N.am 1 UNK -0.2730 10 H 4.2323 2.5347 -1.2603 H 1 UNK 0.0652 11 H1 5.0442 4.6844 -2.0840 H 1 UNK 0.0619 12 H2 7.1877 5.5352 -1.2834 H 1 UNK 0.0633 13 H3 8.4795 4.2151 0.2968 H 1 UNK 0.0830 14 H4 3.5471 1.5037 1.0222 H 1 UNK 0.1255 15 H5 6.1215 0.2133 0.5366 H 1 UNK 0.1560 @BOND 1 3 4 ar 2 3 2 ar 3 4 5 ar 4 2 1 ar 5 5 6 ar 6 1 6 ar 7 1 9 1 8 9 7 am 9 7 8 2 10 2 10 1 11 3 11 1 12 4 12 1 13 5 13 1 14 7 14 1 15 9 15 1 @MOLECULE FDBF03533 21 22 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.3210 4.1430 1.8460 C.3 1 UNK -0.0063 2 C1 -0.8680 3.7230 1.6630 C.ar 1 UNK 0.1074 3 N -0.4370 2.4700 1.4100 N.ar 1 UNK -0.2326 4 C2 0.9070 2.5040 1.3410 C.ar 1 UNK 0.0893 5 C3 1.3150 3.8170 1.5480 C.ar 1 UNK 0.0686 6 N1 0.1990 4.5420 1.7350 N.ar 1 UNK -0.3308 7 C4 0.1530 5.9580 1.9810 C.3 1 UNK 0.0135 8 C5 2.6620 4.1780 1.5440 C.ar 1 UNK -0.0361 9 C6 3.5860 3.1480 1.3370 C.ar 1 UNK -0.0597 10 C7 3.1890 1.8200 1.1210 C.ar 1 UNK -0.0596 11 C8 1.8290 1.4830 1.1140 C.ar 1 UNK -0.0342 12 H -2.9558 3.2887 1.7360 H 1 UNK 0.0307 13 H1 -2.5764 4.8746 1.1081 H 1 UNK 0.0307 14 H2 -2.4513 4.5607 2.8224 H 1 UNK 0.0307 15 H3 1.1479 6.3519 1.9847 H 1 UNK 0.0456 16 H4 -0.3063 6.1404 2.9300 H 1 UNK 0.0456 17 H5 -0.4168 6.4354 1.2114 H 1 UNK 0.0456 18 H6 2.9620 5.1551 1.6865 H 1 UNK 0.0639 19 H7 4.5932 3.3727 1.3434 H 1 UNK 0.0618 20 H8 3.9009 1.0889 0.9668 H 1 UNK 0.0618 21 H9 1.5204 0.5126 0.9466 H 1 UNK 0.0639 @BOND 1 11 10 ar 2 11 4 ar 3 10 9 ar 4 9 8 ar 5 4 3 ar 6 4 5 ar 7 3 2 ar 8 8 5 ar 9 5 6 ar 10 2 6 ar 11 2 1 1 12 6 7 1 13 1 12 1 14 1 13 1 15 1 14 1 16 7 15 1 17 7 16 1 18 7 17 1 19 8 18 1 20 9 19 1 21 10 20 1 22 11 21 1 @MOLECULE FDBF03535 25 26 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.8680 3.7230 1.6630 C.ar 1 UNK 0.0968 2 N -0.4370 2.4700 1.4100 N.ar 1 UNK -0.2357 3 C1 0.9070 2.5040 1.3410 C.ar 1 UNK 0.0897 4 C2 1.3150 3.8170 1.5480 C.ar 1 UNK 0.0684 5 N1 0.1990 4.5420 1.7350 N.ar 1 UNK -0.3332 6 C3 0.1530 5.9580 1.9810 C.3 1 UNK 0.0133 7 C4 2.6620 4.1780 1.5440 C.ar 1 UNK -0.0354 8 C5 3.5860 3.1480 1.3370 C.ar 1 UNK -0.0476 9 C6 3.1890 1.8200 1.1210 C.ar 1 UNK 0.0388 10 C7 1.8290 1.4830 1.1140 C.ar 1 UNK -0.0221 11 C8 4.2060 0.7160 0.9200 C.2 1 UNK 0.2439 12 O 3.8380 -0.4170 1.1840 O.2 1 UNK -0.2702 13 N2 5.4710 0.9510 0.4940 N.am 1 UNK -0.3144 14 C9 6.4290 -0.1400 0.5150 C.3 1 UNK 0.0004 15 H -1.8529 4.0073 1.7818 H 1 UNK 0.1029 16 H1 1.1479 6.3519 1.9847 H 1 UNK 0.0456 17 H2 -0.3063 6.1404 2.9300 H 1 UNK 0.0456 18 H3 -0.4168 6.4354 1.2114 H 1 UNK 0.0456 19 H4 2.9620 5.1551 1.6865 H 1 UNK 0.0639 20 H5 4.5932 3.3727 1.3434 H 1 UNK 0.0626 21 H6 1.5204 0.5126 0.9466 H 1 UNK 0.0647 22 H7 5.7354 1.8445 0.1763 H 1 UNK 0.1487 23 H8 5.9555 -1.0233 0.8898 H 1 UNK 0.0426 24 H9 7.2516 0.1198 1.1481 H 1 UNK 0.0426 25 H10 6.7859 -0.3204 -0.4775 H 1 UNK 0.0426 @BOND 1 13 14 1 2 13 11 am 3 11 9 1 4 11 12 2 5 10 9 ar 6 10 3 ar 7 9 8 ar 8 8 7 ar 9 3 2 ar 10 3 4 ar 11 2 1 ar 12 7 4 ar 13 4 5 ar 14 1 5 ar 15 5 6 1 16 1 15 1 17 6 16 1 18 6 17 1 19 6 18 1 20 7 19 1 21 8 20 1 22 10 21 1 23 13 22 1 24 14 23 1 25 14 24 1 26 14 25 1 @MOLECULE FDBF03536 18 18 0 0 0 SMALL GASTEIGER @ATOM 1 C 5.9080 2.2030 -0.0100 C.ar 1 UNK 0.1270 2 C1 5.1350 2.9130 -0.9330 C.ar 1 UNK -0.0213 3 C2 5.6010 4.1410 -1.4060 C.ar 1 UNK -0.0571 4 C3 6.8300 4.6260 -0.9510 C.ar 1 UNK -0.0435 5 C4 7.5690 3.8660 -0.0410 C.ar 1 UNK 0.0297 6 N 7.1020 2.6790 0.4000 N.ar 1 UNK -0.2399 7 C5 4.2060 0.7160 0.9200 C.2 1 UNK 0.2075 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 -0.2618 10 C6 6.4290 -0.1400 0.5150 C.3 1 UNK 0.0094 11 H 4.2323 2.5347 -1.2603 H 1 UNK 0.0652 12 H1 5.0442 4.6844 -2.0840 H 1 UNK 0.0619 13 H2 7.1877 5.5352 -1.2834 H 1 UNK 0.0633 14 H3 8.4795 4.2151 0.2968 H 1 UNK 0.0830 15 H4 3.5471 1.5037 1.0222 H 1 UNK 0.1257 16 H5 7.3731 0.2073 0.1505 H 1 UNK 0.0433 17 H6 6.0771 -0.9357 -0.1078 H 1 UNK 0.0433 18 H7 6.5427 -0.4955 1.5178 H 1 UNK 0.0433 @BOND 1 3 4 ar 2 3 2 ar 3 4 5 ar 4 2 1 ar 5 5 6 ar 6 1 6 ar 7 1 9 1 8 9 10 1 9 9 7 am 10 7 8 2 11 2 11 1 12 3 12 1 13 4 13 1 14 5 14 1 15 7 15 1 16 10 16 1 17 10 17 1 18 10 18 1 @MOLECULE FDBF03537 33 35 0 0 0 SMALL GASTEIGER @ATOM 1 C -6.9430 3.1060 0.0700 C.ar 1 UNK -0.0616 2 C1 -6.0970 4.2140 -0.0150 C.ar 1 UNK -0.0600 3 C2 -4.8280 4.1710 0.5670 C.ar 1 UNK -0.0408 4 C3 -4.4010 3.0200 1.2350 C.ar 1 UNK 0.0275 5 C4 -5.2400 1.9030 1.2990 C.ar 1 UNK -0.0408 6 C5 -6.5100 1.9460 0.7190 C.ar 1 UNK -0.0600 7 N -3.1860 2.9770 1.8250 N.pl3 1 UNK -0.3367 8 C6 -2.3210 4.1430 1.8460 C.3 1 UNK 0.0674 9 C7 -0.8680 3.7230 1.6630 C.ar 1 UNK 0.1277 10 N1 -0.4370 2.4700 1.4100 N.ar 1 UNK -0.2307 11 C8 0.9070 2.5040 1.3410 C.ar 1 UNK 0.0894 12 C9 1.3150 3.8170 1.5480 C.ar 1 UNK 0.0686 13 N2 0.1990 4.5420 1.7350 N.ar 1 UNK -0.3294 14 C10 0.1530 5.9580 1.9810 C.3 1 UNK 0.0136 15 C11 2.6620 4.1780 1.5440 C.ar 1 UNK -0.0361 16 C12 3.5860 3.1480 1.3370 C.ar 1 UNK -0.0597 17 C13 3.1890 1.8200 1.1210 C.ar 1 UNK -0.0596 18 C14 1.8290 1.4830 1.1140 C.ar 1 UNK -0.0342 19 H -7.8868 3.1436 -0.3458 H 1 UNK 0.0618 20 H1 -6.4097 5.0650 -0.5081 H 1 UNK 0.0618 21 H2 -4.2044 4.9908 0.5036 H 1 UNK 0.0636 22 H3 -4.9202 1.0453 1.7756 H 1 UNK 0.0636 23 H4 -7.1286 1.1215 0.7696 H 1 UNK 0.0618 24 H5 -2.8823 2.1413 2.2476 H 1 UNK 0.1465 25 H6 -2.6003 4.8047 1.0529 H 1 UNK 0.0541 26 H7 -2.4253 4.6384 2.7886 H 1 UNK 0.0541 27 H8 1.1479 6.3519 1.9847 H 1 UNK 0.0456 28 H9 -0.3063 6.1404 2.9300 H 1 UNK 0.0456 29 H10 -0.4168 6.4354 1.2114 H 1 UNK 0.0456 30 H11 2.9620 5.1551 1.6865 H 1 UNK 0.0639 31 H12 4.5932 3.3727 1.3434 H 1 UNK 0.0618 32 H13 3.9009 1.0889 0.9668 H 1 UNK 0.0618 33 H14 1.5204 0.5126 0.9466 H 1 UNK 0.0639 @BOND 1 2 1 ar 2 2 3 ar 3 1 6 ar 4 3 4 ar 5 6 5 ar 6 18 17 ar 7 18 11 ar 8 17 16 ar 9 4 5 ar 10 4 7 1 11 16 15 ar 12 11 10 ar 13 11 12 ar 14 10 9 ar 15 15 12 ar 16 12 13 ar 17 9 13 ar 18 9 8 1 19 13 14 1 20 7 8 1 21 1 19 1 22 2 20 1 23 3 21 1 24 5 22 1 25 6 23 1 26 7 24 1 27 8 25 1 28 8 26 1 29 14 27 1 30 14 28 1 31 14 29 1 32 15 30 1 33 16 31 1 34 17 32 1 35 18 33 1 @MOLECULE FDBF03538 28 29 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.3210 4.1430 1.8460 C.3 1 UNK -0.0063 2 C1 -0.8680 3.7230 1.6630 C.ar 1 UNK 0.1074 3 N -0.4370 2.4700 1.4100 N.ar 1 UNK -0.2326 4 C2 0.9070 2.5040 1.3410 C.ar 1 UNK 0.0900 5 C3 1.3150 3.8170 1.5480 C.ar 1 UNK 0.0686 6 N1 0.1990 4.5420 1.7350 N.ar 1 UNK -0.3308 7 C4 0.1530 5.9580 1.9810 C.3 1 UNK 0.0135 8 C5 2.6620 4.1780 1.5440 C.ar 1 UNK -0.0354 9 C6 3.5860 3.1480 1.3370 C.ar 1 UNK -0.0476 10 C7 3.1890 1.8200 1.1210 C.ar 1 UNK 0.0388 11 C8 1.8290 1.4830 1.1140 C.ar 1 UNK -0.0221 12 C9 4.2060 0.7160 0.9200 C.2 1 UNK 0.2439 13 O 3.8380 -0.4170 1.1840 O.2 1 UNK -0.2702 14 N2 5.4710 0.9510 0.4940 N.am 1 UNK -0.3144 15 C10 6.4290 -0.1400 0.5150 C.3 1 UNK 0.0004 16 H -2.9558 3.2887 1.7360 H 1 UNK 0.0307 17 H1 -2.5764 4.8746 1.1081 H 1 UNK 0.0307 18 H2 -2.4513 4.5607 2.8224 H 1 UNK 0.0307 19 H3 1.1479 6.3519 1.9847 H 1 UNK 0.0456 20 H4 -0.3063 6.1404 2.9300 H 1 UNK 0.0456 21 H5 -0.4168 6.4354 1.2114 H 1 UNK 0.0456 22 H6 2.9620 5.1551 1.6865 H 1 UNK 0.0639 23 H7 4.5932 3.3727 1.3434 H 1 UNK 0.0626 24 H8 1.5204 0.5126 0.9466 H 1 UNK 0.0647 25 H9 5.7354 1.8445 0.1763 H 1 UNK 0.1487 26 H10 5.9555 -1.0233 0.8898 H 1 UNK 0.0426 27 H11 7.2516 0.1198 1.1481 H 1 UNK 0.0426 28 H12 6.7859 -0.3204 -0.4775 H 1 UNK 0.0426 @BOND 1 14 15 1 2 14 12 am 3 12 10 1 4 12 13 2 5 11 10 ar 6 11 4 ar 7 10 9 ar 8 9 8 ar 9 4 3 ar 10 4 5 ar 11 3 2 ar 12 8 5 ar 13 5 6 ar 14 2 6 ar 15 2 1 1 16 6 7 1 17 1 16 1 18 1 17 1 19 1 18 1 20 7 19 1 21 7 20 1 22 7 21 1 23 8 22 1 24 9 23 1 25 11 24 1 26 14 25 1 27 15 26 1 28 15 27 1 29 15 28 1 @MOLECULE FDBF03539 34 36 0 0 0 SMALL GASTEIGER @ATOM 1 C 5.9080 2.2030 -0.0100 C.ar 1 UNK 0.1274 2 C1 5.1350 2.9130 -0.9330 C.ar 1 UNK -0.0213 3 C2 5.6010 4.1410 -1.4060 C.ar 1 UNK -0.0571 4 C3 6.8300 4.6260 -0.9510 C.ar 1 UNK -0.0435 5 C4 7.5690 3.8660 -0.0410 C.ar 1 UNK 0.0297 6 N 7.1020 2.6790 0.4000 N.ar 1 UNK -0.2399 7 C5 -0.8680 3.7230 1.6630 C.ar 1 UNK 0.0968 8 N1 -0.4370 2.4700 1.4100 N.ar 1 UNK -0.2357 9 C6 0.9070 2.5040 1.3410 C.ar 1 UNK 0.0897 10 C7 1.3150 3.8170 1.5480 C.ar 1 UNK 0.0684 11 N2 0.1990 4.5420 1.7350 N.ar 1 UNK -0.3332 12 C8 0.1530 5.9580 1.9810 C.3 1 UNK 0.0133 13 C9 2.6620 4.1780 1.5440 C.ar 1 UNK -0.0354 14 C10 3.5860 3.1480 1.3370 C.ar 1 UNK -0.0475 15 C11 3.1890 1.8200 1.1210 C.ar 1 UNK 0.0394 16 C12 1.8290 1.4830 1.1140 C.ar 1 UNK -0.0221 17 C13 4.2060 0.7160 0.9200 C.2 1 UNK 0.2517 18 O 3.8380 -0.4170 1.1840 O.2 1 UNK -0.2696 19 N3 5.4710 0.9510 0.4940 N.am 1 UNK -0.2552 20 C14 6.4290 -0.1400 0.5150 C.3 1 UNK 0.0099 21 H 4.2323 2.5347 -1.2603 H 1 UNK 0.0652 22 H1 5.0442 4.6844 -2.0840 H 1 UNK 0.0619 23 H2 7.1877 5.5352 -1.2834 H 1 UNK 0.0633 24 H3 8.4795 4.2151 0.2968 H 1 UNK 0.0830 25 H4 -1.8529 4.0073 1.7818 H 1 UNK 0.1029 26 H5 1.1479 6.3519 1.9847 H 1 UNK 0.0456 27 H6 -0.3063 6.1404 2.9300 H 1 UNK 0.0456 28 H7 -0.4168 6.4354 1.2114 H 1 UNK 0.0456 29 H8 2.9620 5.1551 1.6865 H 1 UNK 0.0639 30 H9 4.5932 3.3727 1.3434 H 1 UNK 0.0626 31 H10 1.5204 0.5126 0.9466 H 1 UNK 0.0647 32 H11 7.3731 0.2073 0.1505 H 1 UNK 0.0433 33 H12 6.0771 -0.9357 -0.1078 H 1 UNK 0.0433 34 H13 6.5427 -0.4955 1.5178 H 1 UNK 0.0433 @BOND 1 3 4 ar 2 3 2 ar 3 4 5 ar 4 2 1 ar 5 5 6 ar 6 1 6 ar 7 1 19 1 8 19 20 1 9 19 17 am 10 17 15 1 11 17 18 2 12 16 15 ar 13 16 9 ar 14 15 14 ar 15 14 13 ar 16 9 8 ar 17 9 10 ar 18 8 7 ar 19 13 10 ar 20 10 11 ar 21 7 11 ar 22 11 12 1 23 2 21 1 24 3 22 1 25 4 23 1 26 5 24 1 27 7 25 1 28 12 26 1 29 12 27 1 30 12 28 1 31 13 29 1 32 14 30 1 33 16 31 1 34 20 32 1 35 20 33 1 36 20 34 1 @MOLECULE FDBF03540 37 39 0 0 0 SMALL GASTEIGER @ATOM 1 C 5.9080 2.2030 -0.0100 C.ar 1 UNK 0.1274 2 C1 5.1350 2.9130 -0.9330 C.ar 1 UNK -0.0213 3 C2 5.6010 4.1410 -1.4060 C.ar 1 UNK -0.0571 4 C3 6.8300 4.6260 -0.9510 C.ar 1 UNK -0.0435 5 C4 7.5690 3.8660 -0.0410 C.ar 1 UNK 0.0297 6 N 7.1020 2.6790 0.4000 N.ar 1 UNK -0.2399 7 C5 -2.3210 4.1430 1.8460 C.3 1 UNK -0.0063 8 C6 -0.8680 3.7230 1.6630 C.ar 1 UNK 0.1074 9 N1 -0.4370 2.4700 1.4100 N.ar 1 UNK -0.2326 10 C7 0.9070 2.5040 1.3410 C.ar 1 UNK 0.0900 11 C8 1.3150 3.8170 1.5480 C.ar 1 UNK 0.0686 12 N2 0.1990 4.5420 1.7350 N.ar 1 UNK -0.3308 13 C9 0.1530 5.9580 1.9810 C.3 1 UNK 0.0135 14 C10 2.6620 4.1780 1.5440 C.ar 1 UNK -0.0354 15 C11 3.5860 3.1480 1.3370 C.ar 1 UNK -0.0475 16 C12 3.1890 1.8200 1.1210 C.ar 1 UNK 0.0394 17 C13 1.8290 1.4830 1.1140 C.ar 1 UNK -0.0221 18 C14 4.2060 0.7160 0.9200 C.2 1 UNK 0.2517 19 O 3.8380 -0.4170 1.1840 O.2 1 UNK -0.2696 20 N3 5.4710 0.9510 0.4940 N.am 1 UNK -0.2552 21 C15 6.4290 -0.1400 0.5150 C.3 1 UNK 0.0099 22 H 4.2323 2.5347 -1.2603 H 1 UNK 0.0652 23 H1 5.0442 4.6844 -2.0840 H 1 UNK 0.0619 24 H2 7.1877 5.5352 -1.2834 H 1 UNK 0.0633 25 H3 8.4795 4.2151 0.2968 H 1 UNK 0.0830 26 H4 -2.9558 3.2887 1.7360 H 1 UNK 0.0307 27 H5 -2.5764 4.8746 1.1081 H 1 UNK 0.0307 28 H6 -2.4513 4.5607 2.8224 H 1 UNK 0.0307 29 H7 1.1479 6.3519 1.9847 H 1 UNK 0.0456 30 H8 -0.3063 6.1404 2.9300 H 1 UNK 0.0456 31 H9 -0.4168 6.4354 1.2114 H 1 UNK 0.0456 32 H10 2.9620 5.1551 1.6865 H 1 UNK 0.0639 33 H11 4.5932 3.3727 1.3434 H 1 UNK 0.0626 34 H12 1.5204 0.5126 0.9466 H 1 UNK 0.0647 35 H13 7.3731 0.2073 0.1505 H 1 UNK 0.0433 36 H14 6.0771 -0.9357 -0.1078 H 1 UNK 0.0433 37 H15 6.5427 -0.4955 1.5178 H 1 UNK 0.0433 @BOND 1 3 4 ar 2 3 2 ar 3 4 5 ar 4 2 1 ar 5 5 6 ar 6 1 6 ar 7 1 20 1 8 20 21 1 9 20 18 am 10 18 16 1 11 18 19 2 12 17 16 ar 13 17 10 ar 14 16 15 ar 15 15 14 ar 16 10 9 ar 17 10 11 ar 18 9 8 ar 19 14 11 ar 20 11 12 ar 21 8 12 ar 22 8 7 1 23 12 13 1 24 2 22 1 25 3 23 1 26 4 24 1 27 5 25 1 28 7 26 1 29 7 27 1 30 7 28 1 31 13 29 1 32 13 30 1 33 13 31 1 34 14 32 1 35 15 33 1 36 17 34 1 37 21 35 1 38 21 36 1 39 21 37 1 @MOLECULE FDBF03542 19 19 0 0 0 SMALL GASTEIGER @ATOM 1 N 3.4580 0.8330 -1.7330 N.4 1 UNK 0.2224 2 O 1.4300 3.8460 -0.9210 O.3 1 UNK -0.3742 3 C 1.6770 2.5100 -1.3780 C.3 1 UNK 0.0902 4 C1 3.1750 2.1900 -1.2690 C.3 1 UNK -0.0004 5 C2 3.6690 2.3920 0.1660 C.3 1 UNK -0.0056 6 C3 3.2990 3.7930 0.6460 C.3 1 UNK -0.0243 7 C4 1.8060 4.0610 0.4440 C.3 1 UNK 0.0481 8 H 3.1203 0.7233 -2.6892 H 1 UNK 0.1998 9 H1 2.9870 0.1613 -1.1269 H 1 UNK 0.1998 10 H2 4.4642 0.6676 -1.7067 H 1 UNK 0.1998 11 H3 1.3684 2.4212 -2.3987 H 1 UNK 0.0616 12 H4 1.1245 1.8223 -0.7725 H 1 UNK 0.0616 13 H5 3.7055 2.8693 -1.9031 H 1 UNK 0.0873 14 H6 4.7322 2.2752 0.1957 H 1 UNK 0.0321 15 H7 3.2094 1.6663 0.8040 H 1 UNK 0.0321 16 H8 3.8628 4.5139 0.0916 H 1 UNK 0.0289 17 H9 3.5223 3.8676 1.6898 H 1 UNK 0.0289 18 H10 1.2434 3.4011 1.0708 H 1 UNK 0.0560 19 H11 1.6034 5.0803 0.6987 H 1 UNK 0.0560 @BOND 1 1 4 1 2 2 3 1 3 2 7 1 4 3 4 1 5 4 5 1 6 5 6 1 7 6 7 1 8 1 8 1 9 1 9 1 10 1 10 1 11 3 11 1 12 3 12 1 13 4 13 1 14 5 14 1 15 5 15 1 16 6 16 1 17 6 17 1 18 7 18 1 19 7 19 1 @MOLECULE FDBF03543 14 14 0 0 0 SMALL GASTEIGER @ATOM 1 O 18.6920 10.0440 -2.8870 O.2 1 UNK -0.2753 2 C 18.9060 9.2230 -2.0110 C.2 1 UNK 0.2219 3 N 20.1390 8.9900 -1.5200 N.am 1 UNK -0.2402 4 C1 20.3940 8.1900 -0.4640 C.2 1 UNK 0.3059 5 O1 21.5460 7.9010 -0.1840 O.2 1 UNK -0.2524 6 N1 19.3780 7.7160 0.2870 N.am 1 UNK -0.2986 7 C2 18.0220 8.1840 0.0480 C.3 1 UNK 0.0213 8 C3 17.7660 8.4240 -1.4500 C.3 1 UNK 0.0400 9 H 20.9016 9.4312 -1.9594 H 1 UNK 0.1591 10 H1 19.5543 7.0550 0.9950 H 1 UNK 0.1502 11 H2 17.8720 9.1013 0.5780 H 1 UNK 0.0467 12 H3 17.3415 7.4321 0.3894 H 1 UNK 0.0467 13 H4 17.6996 7.4851 -1.9589 H 1 UNK 0.0374 14 H5 16.8475 8.9568 -1.5821 H 1 UNK 0.0374 @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 3 9 1 10 6 10 1 11 7 11 1 12 7 12 1 13 8 13 1 14 8 14 1 @MOLECULE FDBF03544 33 34 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.9200 0.1180 0.1620 C.ar 1 UNK -0.0444 2 C1 1.6550 0.3930 1.2950 C.ar 1 UNK -0.0550 3 C2 2.8450 1.1100 1.1680 C.ar 1 UNK -0.0199 4 C3 3.2720 1.5350 -0.0900 C.ar 1 UNK 0.1169 5 C4 2.5100 1.2430 -1.2210 C.ar 1 UNK -0.0199 6 C5 1.3200 0.5260 -1.0940 C.ar 1 UNK -0.0550 7 O 4.4340 2.2330 -0.2130 O.3 1 UNK -0.5068 8 C6 -1.5750 0.1840 -0.1390 C.3 1 UNK 0.0701 9 C7 -1.6800 1.4510 0.7250 C.3 1 UNK -0.0237 10 C8 -2.9150 2.2860 0.3840 C.3 1 UNK -0.0504 11 C9 -4.1930 1.4570 0.4600 C.3 1 UNK -0.0529 12 C10 -4.1060 0.2090 -0.4130 C.3 1 UNK -0.0504 13 C11 -2.8760 -0.6320 -0.0720 C.3 1 UNK -0.0237 14 O1 -1.3480 0.5910 -1.4910 O.3 1 UNK -0.3883 15 C12 -0.3800 -0.6640 0.3000 C.3 1 UNK 0.0013 16 H 1.3307 0.0740 2.2213 H 1 UNK 0.0621 17 H1 3.4093 1.3259 2.0047 H 1 UNK 0.0654 18 H2 2.8264 1.5573 -2.1517 H 1 UNK 0.0654 19 H3 0.7490 0.3047 -1.9247 H 1 UNK 0.0621 20 H4 4.7216 2.5189 -1.0577 H 1 UNK 0.2921 21 H5 -0.8065 2.0484 0.5670 H 1 UNK 0.0293 22 H6 -1.7645 1.1442 1.7466 H 1 UNK 0.0293 23 H7 -2.9867 3.0985 1.0766 H 1 UNK 0.0266 24 H8 -2.8090 2.6457 -0.6181 H 1 UNK 0.0266 25 H9 -4.3543 1.1600 1.4752 H 1 UNK 0.0265 26 H10 -5.0034 2.0583 0.1042 H 1 UNK 0.0265 27 H11 -4.9843 -0.3829 -0.2610 H 1 UNK 0.0266 28 H12 -4.0263 0.5197 -1.4338 H 1 UNK 0.0266 29 H13 -2.8099 -1.4428 -0.7671 H 1 UNK 0.0293 30 H14 -2.9892 -0.9860 0.9314 H 1 UNK 0.0293 31 H15 -1.2780 -0.1934 -2.0574 H 1 UNK 0.2102 32 H16 -0.3285 -1.5404 -0.3117 H 1 UNK 0.0341 33 H17 -0.5102 -0.9331 1.3274 H 1 UNK 0.0341 @BOND 1 14 8 1 2 5 6 ar 3 5 4 ar 4 6 1 ar 5 12 13 1 6 12 11 1 7 7 4 1 8 8 13 1 9 8 15 1 10 8 9 1 11 4 3 ar 12 1 15 1 13 1 2 ar 14 10 11 1 15 10 9 1 16 3 2 ar 17 2 16 1 18 3 17 1 19 5 18 1 20 6 19 1 21 7 20 1 22 9 21 1 23 9 22 1 24 10 23 1 25 10 24 1 26 11 25 1 27 11 26 1 28 12 27 1 29 12 28 1 30 13 29 1 31 13 30 1 32 14 31 1 33 15 32 1 34 15 33 1 @MOLECULE FDBF03545 28 28 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.9200 0.1180 0.1620 C.ar 1 UNK -0.0421 2 C1 1.6550 0.3930 1.2950 C.ar 1 UNK -0.0549 3 C2 2.8450 1.1100 1.1680 C.ar 1 UNK -0.0199 4 C3 3.2720 1.5350 -0.0900 C.ar 1 UNK 0.1169 5 C4 2.5100 1.2430 -1.2210 C.ar 1 UNK -0.0199 6 C5 1.3200 0.5260 -1.0940 C.ar 1 UNK -0.0549 7 O 4.4340 2.2330 -0.2130 O.3 1 UNK -0.5068 8 N 0.8230 -2.8290 0.0220 N.4 1 UNK 0.2311 9 C6 0.9260 -4.0580 -0.7650 C.3 1 UNK -0.0433 10 C7 0.6520 -3.1460 1.4400 C.3 1 UNK -0.0433 11 C8 -0.2840 -2.0060 -0.4570 C.3 1 UNK -0.0283 12 C9 -0.3800 -0.6640 0.3000 C.3 1 UNK 0.0127 13 H 1.3307 0.0740 2.2213 H 1 UNK 0.0621 14 H1 3.4093 1.3259 2.0047 H 1 UNK 0.0654 15 H2 2.8264 1.5573 -2.1517 H 1 UNK 0.0654 16 H3 0.7490 0.3047 -1.9247 H 1 UNK 0.0621 17 H4 4.7216 2.5189 -1.0577 H 1 UNK 0.2921 18 H5 1.6875 -2.2992 -0.0889 H 1 UNK 0.2028 19 H6 0.0254 -4.6259 -0.6590 H 1 UNK 0.0777 20 H7 1.7557 -4.6366 -0.4160 H 1 UNK 0.0777 21 H8 1.0723 -3.8104 -1.7956 H 1 UNK 0.0777 22 H9 -0.2518 -3.7027 1.5745 H 1 UNK 0.0777 23 H10 0.5993 -2.2386 2.0045 H 1 UNK 0.0777 24 H11 1.4834 -3.7286 1.7780 H 1 UNK 0.0777 25 H12 -1.1984 -2.5448 -0.3213 H 1 UNK 0.0817 26 H13 -0.1105 -1.7896 -1.4904 H 1 UNK 0.0817 27 H14 -0.5675 -0.8562 1.3358 H 1 UNK 0.0365 28 H15 -1.1783 -0.0865 -0.1174 H 1 UNK 0.0365 @BOND 1 5 6 ar 2 5 4 ar 3 6 1 ar 4 9 8 1 5 11 8 1 6 11 12 1 7 7 4 1 8 4 3 ar 9 8 10 1 10 1 12 1 11 1 2 ar 12 3 2 ar 13 2 13 1 14 3 14 1 15 5 15 1 16 6 16 1 17 7 17 1 18 8 18 1 19 9 19 1 20 9 20 1 21 9 21 1 22 10 22 1 23 10 23 1 24 10 24 1 25 11 25 1 26 11 26 1 27 12 27 1 28 12 28 1 @MOLECULE FDBF03546 27 27 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.0390 0.3960 -0.6740 C.3 1 UNK 0.0876 2 O -0.1940 2.1280 0.9170 O.3 1 UNK -0.4678 3 C1 0.0040 1.8990 -0.4170 C.2 1 UNK 0.3122 4 O1 0.1160 2.7650 -1.2750 O.2 1 UNK -0.2506 5 C2 -0.2730 3.5040 1.3030 C.3 1 UNK 0.0817 6 N 2.4560 0.4800 -0.3500 N.4 1 UNK 0.2296 7 C3 1.2350 -0.2380 0.0330 C.3 1 UNK -0.0124 8 C4 1.3440 -1.7270 -0.3250 C.3 1 UNK -0.0090 9 C5 2.5800 -2.3590 0.3100 C.3 1 UNK -0.0432 10 C6 3.8280 -1.5500 -0.0280 C.3 1 UNK -0.0124 11 C7 3.6380 -0.0730 0.3110 C.3 1 UNK -0.0334 12 H 0.1179 0.2202 -1.7265 H 1 UNK 0.0434 13 H1 -0.8604 -0.0418 -0.2942 H 1 UNK 0.0434 14 H2 -0.4279 3.5697 2.3597 H 1 UNK 0.0661 15 H3 -1.0895 3.9712 0.7931 H 1 UNK 0.0661 16 H4 0.6394 3.9998 1.0448 H 1 UNK 0.0661 17 H5 2.3589 1.4609 -0.0875 H 1 UNK 0.2016 18 H6 2.5799 0.3821 -1.3577 H 1 UNK 0.2016 19 H7 1.1022 -0.1657 1.0923 H 1 UNK 0.0856 20 H8 1.4086 -1.8264 -1.3884 H 1 UNK 0.0320 21 H9 0.4766 -2.2296 0.0492 H 1 UNK 0.0320 22 H10 2.6956 -3.3559 -0.0610 H 1 UNK 0.0269 23 H11 2.4541 -2.3727 1.3725 H 1 UNK 0.0269 24 H12 4.0323 -1.6444 -1.0741 H 1 UNK 0.0317 25 H13 4.6440 -1.9282 0.5517 H 1 UNK 0.0317 26 H14 3.5240 0.0290 1.3700 H 1 UNK 0.0814 27 H15 4.4974 0.4640 -0.0326 H 1 UNK 0.0814 @BOND 1 4 3 2 2 1 3 1 3 1 7 1 4 3 2 1 5 6 7 1 6 6 11 1 7 8 7 1 8 8 9 1 9 10 9 1 10 10 11 1 11 2 5 1 12 1 12 1 13 1 13 1 14 5 14 1 15 5 15 1 16 5 16 1 17 6 17 1 18 6 18 1 19 7 19 1 20 8 20 1 21 8 21 1 22 9 22 1 23 9 23 1 24 10 24 1 25 10 25 1 26 11 26 1 27 11 27 1 @MOLECULE FDBF03547 18 18 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.8840 -0.6360 0.5240 C.3 1 UNK -0.0362 2 O -0.1100 1.9620 1.4780 O.3 1 UNK -0.4278 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 -0.0081 6 C3 -0.8020 1.8600 0.2690 C.ar 1 UNK 0.1342 7 C4 -1.1000 3.0220 -0.4440 C.ar 1 UNK -0.0190 8 C5 -1.7900 2.9390 -1.6530 C.ar 1 UNK -0.0583 9 C6 -2.1820 1.6960 -2.1490 C.ar 1 UNK -0.0613 10 C7 -1.8850 0.5350 -1.4360 C.ar 1 UNK -0.0554 11 H -1.2654 -1.4781 -0.0147 H 1 UNK 0.0279 12 H1 -1.3398 -0.5952 1.4912 H 1 UNK 0.0279 13 H2 0.1760 -0.7327 0.6330 H 1 UNK 0.0279 14 H3 1.7121 2.6467 2.1949 H 1 UNK 0.1516 15 H4 -0.8100 3.9419 -0.0769 H 1 UNK 0.0654 16 H5 -2.0106 3.7979 -2.1809 H 1 UNK 0.0619 17 H6 -2.6921 1.6353 -3.0441 H 1 UNK 0.0618 18 H7 -2.1755 -0.3847 -1.8032 H 1 UNK 0.0621 @BOND 1 9 8 ar 2 9 10 ar 3 8 7 ar 4 10 5 ar 5 7 6 ar 6 5 6 ar 7 5 1 1 8 6 2 1 9 4 3 2 10 3 2 1 11 1 11 1 12 1 12 1 13 1 13 1 14 3 14 1 15 7 15 1 16 8 16 1 17 9 17 1 18 10 18 1 @MOLECULE FDBF03548 19 19 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.9200 1.6080 -3.4420 C.3 1 UNK 0.0692 2 O -1.9890 1.4750 -4.5090 O.3 1 UNK -0.3904 3 O1 -0.1100 1.9620 1.4780 O.3 1 UNK -0.4280 4 C1 1.1450 2.5510 1.3380 C.2 1 UNK 0.2995 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 -0.0189 7 C3 -0.8020 1.8600 0.2690 C.ar 1 UNK 0.1314 8 C4 -1.1000 3.0220 -0.4440 C.ar 1 UNK -0.0189 9 C5 -1.7900 2.9390 -1.6530 C.ar 1 UNK -0.0529 10 C6 -2.1820 1.6960 -2.1490 C.ar 1 UNK -0.0220 11 C7 -1.8850 0.5350 -1.4360 C.ar 1 UNK -0.0529 12 H -3.5684 0.7570 -3.4258 H 1 UNK 0.0607 13 H1 -3.5011 2.4953 -3.5831 H 1 UNK 0.0607 14 H2 -1.4626 0.6704 -4.3804 H 1 UNK 0.2098 15 H3 1.7121 2.6467 2.1949 H 1 UNK 0.1516 16 H4 -0.9756 -0.2419 0.3024 H 1 UNK 0.0654 17 H5 -0.8100 3.9419 -0.0769 H 1 UNK 0.0654 18 H6 -2.0106 3.7979 -2.1809 H 1 UNK 0.0622 19 H7 -2.1755 -0.3847 -1.8032 H 1 UNK 0.0622 @BOND 1 2 1 1 2 1 10 1 3 10 9 ar 4 10 11 ar 5 9 8 ar 6 11 6 ar 7 8 7 ar 8 6 7 ar 9 7 3 1 10 5 4 2 11 4 3 1 12 1 12 1 13 1 13 1 14 2 14 1 15 4 15 1 16 6 16 1 17 8 17 1 18 9 18 1 19 11 19 1 @MOLECULE FDBF03549 24 24 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.8070 2.6120 2.7050 C.3 1 UNK 0.0512 2 C1 2.7220 3.8280 2.7790 C.3 1 UNK -0.0525 3 C2 2.5810 1.3270 2.9870 C.3 1 UNK -0.0525 4 O -0.1100 1.9620 1.4780 O.3 1 UNK -0.4257 5 C3 1.1450 2.5510 1.3380 C.2 1 UNK 0.3149 6 O1 1.6410 2.9660 0.2990 O.2 1 UNK -0.2501 7 C4 -1.1950 0.6170 -0.2260 C.ar 1 UNK -0.0192 8 C5 -0.8020 1.8600 0.2690 C.ar 1 UNK 0.1316 9 C6 -1.1000 3.0220 -0.4440 C.ar 1 UNK -0.0192 10 C7 -1.7900 2.9390 -1.6530 C.ar 1 UNK -0.0583 11 C8 -2.1820 1.6960 -2.1490 C.ar 1 UNK -0.0615 12 C9 -1.8850 0.5350 -1.4360 C.ar 1 UNK -0.0583 13 H 1.0499 2.7065 3.4552 H 1 UNK 0.0408 14 H1 3.4848 3.7463 2.0331 H 1 UNK 0.0237 15 H2 3.1740 3.8758 3.7477 H 1 UNK 0.0237 16 H3 2.1498 4.7159 2.6082 H 1 UNK 0.0237 17 H4 3.3480 1.2039 2.2512 H 1 UNK 0.0237 18 H5 1.9126 0.4923 2.9486 H 1 UNK 0.0237 19 H6 3.0249 1.3840 3.9589 H 1 UNK 0.0237 20 H7 -0.9756 -0.2419 0.3024 H 1 UNK 0.0654 21 H8 -0.8100 3.9419 -0.0769 H 1 UNK 0.0654 22 H9 -2.0106 3.7979 -2.1809 H 1 UNK 0.0619 23 H10 -2.6921 1.6353 -3.0441 H 1 UNK 0.0618 24 H11 -2.1755 -0.3847 -1.8032 H 1 UNK 0.0619 @BOND 1 11 10 ar 2 11 12 ar 3 10 9 ar 4 12 7 ar 5 9 8 ar 6 7 8 ar 7 8 4 1 8 6 5 2 9 5 4 1 10 5 1 1 11 1 2 1 12 1 3 1 13 1 13 1 14 2 14 1 15 2 15 1 16 2 16 1 17 3 17 1 18 3 18 1 19 3 19 1 20 7 20 1 21 9 21 1 22 10 22 1 23 11 23 1 24 12 24 1 @MOLECULE FDBF03550 21 21 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.8840 -0.6360 0.5240 C.3 1 UNK -0.0270 2 C1 0.0960 -1.5950 -0.2270 C.3 1 UNK -0.0611 3 O -0.1100 1.9620 1.4780 O.3 1 UNK -0.4278 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 -0.0053 7 C4 -0.8020 1.8600 0.2690 C.ar 1 UNK 0.1345 8 C5 -1.1000 3.0220 -0.4440 C.ar 1 UNK -0.0190 9 C6 -1.7900 2.9390 -1.6530 C.ar 1 UNK -0.0583 10 C7 -2.1820 1.6960 -2.1490 C.ar 1 UNK -0.0613 11 C8 -1.8850 0.5350 -1.4360 C.ar 1 UNK -0.0551 12 H -0.4415 -0.3675 1.4605 H 1 UNK 0.0312 13 H1 -1.8066 -1.1646 0.6432 H 1 UNK 0.0312 14 H2 1.0365 -1.1046 -0.3684 H 1 UNK 0.0233 15 H3 -0.3180 -1.8539 -1.1791 H 1 UNK 0.0233 16 H4 0.2403 -2.4828 0.3525 H 1 UNK 0.0233 17 H5 1.7121 2.6467 2.1949 H 1 UNK 0.1516 18 H6 -0.8100 3.9419 -0.0769 H 1 UNK 0.0654 19 H7 -2.0106 3.7979 -2.1809 H 1 UNK 0.0619 20 H8 -2.6921 1.6353 -3.0441 H 1 UNK 0.0618 21 H9 -2.1755 -0.3847 -1.8032 H 1 UNK 0.0621 @BOND 1 10 9 ar 2 10 11 ar 3 9 8 ar 4 11 6 ar 5 8 7 ar 6 2 1 1 7 6 7 ar 8 6 1 1 9 7 3 1 10 5 4 2 11 4 3 1 12 1 12 1 13 1 13 1 14 2 14 1 15 2 15 1 16 2 16 1 17 4 17 1 18 8 18 1 19 9 19 1 20 10 20 1 21 11 21 1 @MOLECULE FDBF03551 22 22 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.9200 1.6080 -3.4420 C.3 1 UNK 0.0692 2 O -1.9890 1.4750 -4.5090 O.3 1 UNK -0.3904 3 C1 -0.8840 -0.6360 0.5240 C.3 1 UNK -0.0362 4 O1 -0.1100 1.9620 1.4780 O.3 1 UNK -0.4278 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 -0.0078 8 C4 -0.8020 1.8600 0.2690 C.ar 1 UNK 0.1343 9 C5 -1.1000 3.0220 -0.4440 C.ar 1 UNK -0.0186 10 C6 -1.7900 2.9390 -1.6530 C.ar 1 UNK -0.0529 11 C7 -2.1820 1.6960 -2.1490 C.ar 1 UNK -0.0217 12 C8 -1.8850 0.5350 -1.4360 C.ar 1 UNK -0.0500 13 H -3.5684 0.7570 -3.4258 H 1 UNK 0.0607 14 H1 -3.5011 2.4953 -3.5831 H 1 UNK 0.0607 15 H2 -1.4626 0.6704 -4.3804 H 1 UNK 0.2098 16 H3 -1.2654 -1.4781 -0.0147 H 1 UNK 0.0279 17 H4 -1.3398 -0.5952 1.4912 H 1 UNK 0.0279 18 H5 0.1760 -0.7327 0.6330 H 1 UNK 0.0279 19 H6 1.7121 2.6467 2.1949 H 1 UNK 0.1516 20 H7 -0.8100 3.9419 -0.0769 H 1 UNK 0.0654 21 H8 -2.0106 3.7979 -2.1809 H 1 UNK 0.0622 22 H9 -2.1755 -0.3847 -1.8032 H 1 UNK 0.0625 @BOND 1 2 1 1 2 1 11 1 3 11 10 ar 4 11 12 ar 5 10 9 ar 6 12 7 ar 7 9 8 ar 8 7 8 ar 9 7 3 1 10 8 4 1 11 6 5 2 12 5 4 1 13 1 13 1 14 1 14 1 15 2 15 1 16 3 16 1 17 3 17 1 18 3 18 1 19 5 19 1 20 9 20 1 21 10 21 1 22 12 22 1 @MOLECULE FDBF03552 27 27 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.8840 -0.6360 0.5240 C.3 1 UNK -0.0362 2 C1 1.8070 2.6120 2.7050 C.3 1 UNK 0.0512 3 C2 2.7220 3.8280 2.7790 C.3 1 UNK -0.0525 4 C3 2.5810 1.3270 2.9870 C.3 1 UNK -0.0525 5 O -0.1100 1.9620 1.4780 O.3 1 UNK -0.4254 6 C4 1.1450 2.5510 1.3380 C.2 1 UNK 0.3149 7 O1 1.6410 2.9660 0.2990 O.2 1 UNK -0.2501 8 C5 -1.1950 0.6170 -0.2260 C.ar 1 UNK -0.0081 9 C6 -0.8020 1.8600 0.2690 C.ar 1 UNK 0.1345 10 C7 -1.1000 3.0220 -0.4440 C.ar 1 UNK -0.0190 11 C8 -1.7900 2.9390 -1.6530 C.ar 1 UNK -0.0583 12 C9 -2.1820 1.6960 -2.1490 C.ar 1 UNK -0.0613 13 C10 -1.8850 0.5350 -1.4360 C.ar 1 UNK -0.0554 14 H -1.2654 -1.4781 -0.0147 H 1 UNK 0.0279 15 H1 -1.3398 -0.5952 1.4912 H 1 UNK 0.0279 16 H2 0.1760 -0.7327 0.6330 H 1 UNK 0.0279 17 H3 1.0499 2.7065 3.4552 H 1 UNK 0.0408 18 H4 3.4848 3.7463 2.0331 H 1 UNK 0.0237 19 H5 3.1740 3.8758 3.7477 H 1 UNK 0.0237 20 H6 2.1498 4.7159 2.6082 H 1 UNK 0.0237 21 H7 3.3480 1.2039 2.2512 H 1 UNK 0.0237 22 H8 1.9126 0.4923 2.9486 H 1 UNK 0.0237 23 H9 3.0249 1.3840 3.9589 H 1 UNK 0.0237 24 H10 -0.8100 3.9419 -0.0769 H 1 UNK 0.0654 25 H11 -2.0106 3.7979 -2.1809 H 1 UNK 0.0619 26 H12 -2.6921 1.6353 -3.0441 H 1 UNK 0.0618 27 H13 -2.1755 -0.3847 -1.8032 H 1 UNK 0.0621 @BOND 1 12 11 ar 2 12 13 ar 3 11 10 ar 4 13 8 ar 5 10 9 ar 6 8 9 ar 7 8 1 1 8 9 5 1 9 7 6 2 10 6 5 1 11 6 2 1 12 2 3 1 13 2 4 1 14 1 14 1 15 1 15 1 16 1 16 1 17 2 17 1 18 3 18 1 19 3 19 1 20 3 20 1 21 4 21 1 22 4 22 1 23 4 23 1 24 10 24 1 25 11 25 1 26 12 26 1 27 13 27 1 @MOLECULE FDBF03553 15 15 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.1100 1.9620 1.4780 O.3 1 UNK -0.4280 2 C 1.1450 2.5510 1.3380 C.2 1 UNK 0.2995 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 -0.0192 5 C2 -0.8020 1.8600 0.2690 C.ar 1 UNK 0.1314 6 C3 -1.1000 3.0220 -0.4440 C.ar 1 UNK -0.0192 7 C4 -1.7900 2.9390 -1.6530 C.ar 1 UNK -0.0583 8 C5 -2.1820 1.6960 -2.1490 C.ar 1 UNK -0.0615 9 C6 -1.8850 0.5350 -1.4360 C.ar 1 UNK -0.0583 10 H 1.7121 2.6467 2.1949 H 1 UNK 0.1516 11 H1 -0.9756 -0.2419 0.3024 H 1 UNK 0.0654 12 H2 -0.8100 3.9419 -0.0769 H 1 UNK 0.0654 13 H3 -2.0106 3.7979 -2.1809 H 1 UNK 0.0619 14 H4 -2.6921 1.6353 -3.0441 H 1 UNK 0.0618 15 H5 -2.1755 -0.3847 -1.8032 H 1 UNK 0.0619 @BOND 1 1 5 1 2 1 2 1 3 2 3 2 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 2 10 1 11 4 11 1 12 6 12 1 13 7 13 1 14 8 14 1 15 9 15 1 @MOLECULE FDBF03554 19 18 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.1050 -0.3030 -0.6540 C.3 1 UNK -0.0219 2 C1 0.6190 -0.6510 -0.6920 C.3 1 UNK -0.0219 3 C2 1.7870 -0.0210 0.0910 C.3 1 UNK -0.0281 4 N 1.5970 1.4290 0.2790 N.4 1 UNK 0.2329 5 C3 1.3600 2.1480 -0.9860 C.3 1 UNK 0.0071 6 C4 2.0500 3.4810 -0.9610 C.2 1 UNK 0.0863 7 O 1.8670 4.2330 0.0330 O.co2 1 UNK -0.5444 8 O1 2.7840 3.7790 -1.9400 O.co2 1 UNK -0.5444 9 H 3.2244 -1.3588 -0.7804 H 1 UNK 0.0284 10 H1 3.9254 0.0833 -0.0860 H 1 UNK 0.0284 11 H2 3.0809 0.1706 -1.6132 H 1 UNK 0.0284 12 H3 0.7923 -1.7005 -0.8080 H 1 UNK 0.0284 13 H4 0.5476 -0.1926 -1.6562 H 1 UNK 0.0284 14 H5 -0.2940 -0.4974 -0.1556 H 1 UNK 0.0284 15 H6 1.8220 -0.4622 1.0652 H 1 UNK 0.0845 16 H7 0.7942 1.5749 0.8911 H 1 UNK 0.2020 17 H8 2.4569 1.7993 0.6838 H 1 UNK 0.2020 18 H9 1.7419 1.5674 -1.7996 H 1 UNK 0.0878 19 H10 0.3082 2.3012 -1.1091 H 1 UNK 0.0878 @BOND 1 8 6 ar 2 5 6 1 3 5 4 1 4 6 7 ar 5 2 3 1 6 1 3 1 7 3 4 1 8 1 9 1 9 1 10 1 10 1 11 1 11 2 12 1 12 2 13 1 13 2 14 1 14 3 15 1 15 4 16 1 16 4 17 1 17 5 18 1 18 5 19 1 @MOLECULE FDBF03557 24 23 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.3860 -1.3230 0.9410 C.3 1 UNK -0.0345 2 C1 -1.0040 -1.5190 0.3190 C.3 1 UNK -0.0499 3 C2 -1.5970 -0.2670 -0.3530 C.3 1 UNK -0.0556 4 C3 -3.0020 -0.5600 -0.8820 C.3 1 UNK -0.0653 5 C4 1.4330 -0.9610 -0.0750 C.2 1 UNK -0.0853 6 C5 2.2080 0.1400 -0.1180 C.2 1 UNK -0.0796 7 C6 3.2180 0.3150 -1.2210 C.3 1 UNK -0.0440 8 C7 2.1660 1.2750 0.8650 C.3 1 UNK -0.0440 9 H 0.3283 -0.5389 1.6667 H 1 UNK 0.0307 10 H1 0.6749 -2.2532 1.3839 H 1 UNK 0.0307 11 H2 -0.9317 -2.2898 -0.4196 H 1 UNK 0.0268 12 H3 -1.6615 -1.7656 1.1263 H 1 UNK 0.0268 13 H4 -1.6483 0.5265 0.3630 H 1 UNK 0.0263 14 H5 -0.9701 0.0168 -1.1723 H 1 UNK 0.0263 15 H6 -3.6369 -0.8449 -0.0692 H 1 UNK 0.0230 16 H7 -2.9558 -1.3567 -1.5947 H 1 UNK 0.0230 17 H8 -3.3961 0.3167 -1.3521 H 1 UNK 0.0230 18 H9 1.5763 -1.6427 -0.8365 H 1 UNK 0.0571 19 H10 3.1837 -0.5322 -1.8737 H 1 UNK 0.0274 20 H11 4.1971 0.3999 -0.7979 H 1 UNK 0.0274 21 H12 2.9909 1.2017 -1.7752 H 1 UNK 0.0274 22 H13 2.8890 2.0136 0.5881 H 1 UNK 0.0274 23 H14 2.3894 0.9069 1.8446 H 1 UNK 0.0274 24 H15 1.1897 1.7130 0.8626 H 1 UNK 0.0274 @BOND 1 7 6 1 2 4 3 1 3 3 2 1 4 6 5 2 5 6 8 1 6 5 1 1 7 2 1 1 8 1 9 1 9 1 10 1 10 2 11 1 11 2 12 1 12 3 13 1 13 3 14 1 14 4 15 1 15 4 16 1 16 4 17 1 17 5 18 1 18 7 19 1 19 7 20 1 20 7 21 1 21 8 22 1 22 8 23 1 23 8 24 1 @MOLECULE FDBF03558 47 50 0 0 0 SMALL GASTEIGER @ATOM 1 N 5.5990 -0.4650 -0.9770 N.4 1 UNK -0.2731 2 C 4.4420 -0.2480 -0.4410 C.2 1 UNK 0.0350 3 C1 3.6670 -1.4190 0.1200 C.3 1 UNK -0.0106 4 C2 2.9050 -0.9820 1.3580 C.3 1 UNK -0.0440 5 C3 1.9680 0.2050 1.0820 C.3 1 UNK -0.0313 6 C4 0.6270 -0.1290 0.3730 C.3 1 UNK -0.0346 7 C5 -0.2380 1.1730 0.2760 C.3 1 UNK -0.0348 8 C6 -1.5680 0.8330 -0.4030 C.3 1 UNK -0.0327 9 C7 -2.3790 -0.2350 0.3670 C.3 1 UNK -0.0119 10 C8 -3.6810 -0.2710 -0.4920 C.3 1 UNK 0.0583 11 C9 -3.9320 1.2280 -0.8110 C.3 1 UNK -0.0263 12 C10 -2.5800 1.9510 -0.6380 C.3 1 UNK -0.0473 13 C11 -1.5410 -1.5260 0.4230 C.3 1 UNK -0.0473 14 C12 -0.1490 -1.2880 1.0400 C.3 1 UNK -0.0493 15 C13 0.5200 2.2920 -0.4660 C.3 1 UNK -0.0491 16 C14 1.8900 2.5670 0.1590 C.3 1 UNK -0.0462 17 C15 2.6610 1.2780 0.2590 C.3 1 UNK -0.0178 18 C16 3.8130 1.0950 -0.4050 C.2 1 UNK -0.0596 19 O -4.7810 -0.8390 0.2030 O.3 1 UNK -0.3915 20 O1 5.8960 -1.8210 -0.8430 O.3 1 UNK -0.2896 21 H 6.1718 0.2111 -1.4060 H 1 UNK 0.1934 22 H1 4.3465 -2.2039 0.3791 H 1 UNK 0.0328 23 H2 2.9750 -1.7714 -0.6161 H 1 UNK 0.0328 24 H3 3.6089 -0.6960 2.1114 H 1 UNK 0.0272 25 H4 2.3017 -1.8061 1.6770 H 1 UNK 0.0272 26 H5 1.7245 0.5434 2.0675 H 1 UNK 0.0309 27 H6 0.8544 -0.4825 -0.6110 H 1 UNK 0.0306 28 H7 -0.4379 1.5462 1.2587 H 1 UNK 0.0306 29 H8 -1.1842 0.5156 -1.3500 H 1 UNK 0.0307 30 H9 -2.6169 -0.0616 1.3957 H 1 UNK 0.0328 31 H10 -3.5747 -0.8843 -1.3623 H 1 UNK 0.0596 32 H11 -4.6557 1.6327 -0.1347 H 1 UNK 0.0290 33 H12 -4.3102 1.3519 -1.8043 H 1 UNK 0.0290 34 H13 -2.3327 2.5042 -1.5199 H 1 UNK 0.0269 35 H14 -2.5985 2.6553 0.1673 H 1 UNK 0.0269 36 H15 -1.4179 -1.9007 -0.5717 H 1 UNK 0.0269 37 H16 -2.0595 -2.2285 1.0415 H 1 UNK 0.0269 38 H17 -0.2724 -1.0606 2.0783 H 1 UNK 0.0268 39 H18 0.4216 -2.1801 0.8870 H 1 UNK 0.0268 40 H19 -0.0633 3.1883 -0.4284 H 1 UNK 0.0268 41 H20 0.6748 1.9736 -1.4757 H 1 UNK 0.0268 42 H21 1.7597 2.9819 1.1366 H 1 UNK 0.0271 43 H22 2.4294 3.2600 -0.4523 H 1 UNK 0.0271 44 H23 3.7066 1.1467 0.4446 H 1 UNK 0.0346 45 H24 4.2609 1.8881 -0.8902 H 1 UNK 0.0593 46 H25 -4.9456 -0.3348 1.0151 H 1 UNK 0.2098 47 H26 5.1677 -2.2677 -0.3838 H 1 UNK 0.2441 @BOND 1 1 20 1 2 1 2 1 3 2 3 1 4 2 18 2 5 3 4 1 6 4 5 1 7 5 6 1 8 5 17 1 9 6 7 1 10 6 14 1 11 7 8 1 12 7 15 1 13 8 9 1 14 8 12 1 15 9 10 1 16 9 13 1 17 10 19 1 18 10 11 1 19 11 12 1 20 13 14 1 21 15 16 1 22 16 17 1 23 17 18 1 24 1 21 1 25 3 22 1 26 3 23 1 27 4 24 1 28 4 25 1 29 5 26 1 30 6 27 1 31 7 28 1 32 8 29 1 33 9 30 1 34 10 31 1 35 11 32 1 36 11 33 1 37 12 34 1 38 12 35 1 39 13 36 1 40 13 37 1 41 14 38 1 42 14 39 1 43 15 40 1 44 15 41 1 45 16 42 1 46 16 43 1 47 17 44 1 48 18 45 1 49 19 46 1 50 20 47 1 @MOLECULE FDBF03559 25 25 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.6550 1.2220 0.0110 C.ar 1 UNK -0.0032 2 C1 -1.0430 0.0040 0.3050 C.ar 1 UNK 0.1235 3 C2 -1.6950 -1.1940 0.0090 C.ar 1 UNK -0.0197 4 C3 -2.9580 -1.1730 -0.5820 C.ar 1 UNK -0.0583 5 C4 -3.5700 0.0460 -0.8760 C.ar 1 UNK -0.0613 6 C5 -2.9180 1.2430 -0.5800 C.ar 1 UNK -0.0549 7 C6 1.3350 -0.0350 0.0220 C.3 1 UNK 0.0788 8 C7 -0.9740 2.5140 0.3210 C.3 1 UNK -0.0181 9 C8 -1.7580 3.3610 1.3400 C.3 1 UNK -0.0585 10 C9 -0.6900 3.3460 -0.9440 C.3 1 UNK -0.0585 11 O 0.1920 -0.0170 0.8840 O.3 1 UNK -0.4948 12 H -1.2425 -2.0954 0.2275 H 1 UNK 0.0654 13 H1 -3.4398 -2.0588 -0.8018 H 1 UNK 0.0619 14 H2 -4.5050 0.0620 -1.3124 H 1 UNK 0.0618 15 H3 -3.3704 2.1445 -0.7984 H 1 UNK 0.0622 16 H4 2.2270 -0.0503 0.6127 H 1 UNK 0.0660 17 H5 1.3305 0.8395 -0.5946 H 1 UNK 0.0660 18 H6 1.3017 -0.9076 -0.5964 H 1 UNK 0.0660 19 H7 -0.0369 2.2442 0.7613 H 1 UNK 0.0345 20 H8 -2.7008 3.6425 0.9195 H 1 UNK 0.0235 21 H9 -1.1973 4.2404 1.5793 H 1 UNK 0.0235 22 H10 -1.9207 2.7887 2.2294 H 1 UNK 0.0235 23 H11 -1.6156 3.6271 -1.4013 H 1 UNK 0.0235 24 H12 -0.1146 2.7631 -1.6325 H 1 UNK 0.0235 25 H13 -0.1425 4.2257 -0.6769 H 1 UNK 0.0235 @BOND 1 10 8 1 2 5 4 ar 3 5 6 ar 4 4 3 ar 5 6 1 ar 6 3 2 ar 7 1 2 ar 8 1 8 1 9 7 11 1 10 2 11 1 11 8 9 1 12 3 12 1 13 4 13 1 14 5 14 1 15 6 15 1 16 7 16 1 17 7 17 1 18 7 18 1 19 8 19 1 20 9 20 1 21 9 21 1 22 9 22 1 23 10 23 1 24 10 24 1 25 10 25 1 @MOLECULE FDBF03560 32 33 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.0230 0.1800 -0.2800 C.ar 1 UNK -0.0405 2 C1 -1.7540 0.9370 0.6310 C.ar 1 UNK -0.0167 3 C2 -3.1340 1.0690 0.4750 C.ar 1 UNK 0.1171 4 C3 -3.7770 0.4430 -0.5930 C.ar 1 UNK -0.0202 5 C4 -3.0410 -0.3150 -1.5040 C.ar 1 UNK -0.0580 6 C5 -1.6610 -0.4460 -1.3470 C.ar 1 UNK -0.0581 7 O -3.8530 1.8090 1.3630 O.3 1 UNK -0.5068 8 N 3.1700 1.3560 -0.0160 N.4 1 UNK 0.2331 9 C6 2.7630 0.6010 -1.2040 C.3 1 UNK -0.0316 10 C7 1.2380 0.5750 -1.3590 C.3 1 UNK -0.0055 11 C8 0.4980 0.0360 -0.1070 C.3 1 UNK -0.0061 12 C9 1.0660 0.7670 1.1360 C.3 1 UNK -0.0055 13 C10 2.5980 0.7640 1.1970 C.3 1 UNK -0.0316 14 C11 4.6280 1.4150 0.0810 C.3 1 UNK -0.0431 15 H -1.2762 1.3996 1.4201 H 1 UNK 0.0657 16 H1 -4.7978 0.5407 -0.7093 H 1 UNK 0.0654 17 H2 -3.5171 -0.7786 -2.2936 H 1 UNK 0.0619 18 H3 -1.1146 -1.0056 -2.0202 H 1 UNK 0.0620 19 H4 -4.7799 1.8971 1.2574 H 1 UNK 0.2921 20 H5 2.8137 2.3075 -0.1059 H 1 UNK 0.2030 21 H6 3.1927 1.0585 -2.0706 H 1 UNK 0.0814 22 H7 3.1062 -0.4066 -1.0949 H 1 UNK 0.0814 23 H8 0.9929 -0.0497 -2.1924 H 1 UNK 0.0323 24 H9 0.9189 1.5862 -1.5022 H 1 UNK 0.0323 25 H10 0.6652 -1.0122 0.0282 H 1 UNK 0.0352 26 H11 0.6907 0.2845 2.0142 H 1 UNK 0.0323 27 H12 0.7545 1.7886 1.0714 H 1 UNK 0.0323 28 H13 2.9160 1.3306 2.0471 H 1 UNK 0.0814 29 H14 2.9354 -0.2483 1.2757 H 1 UNK 0.0814 30 H15 5.0195 0.4238 0.1760 H 1 UNK 0.0777 31 H16 4.9054 1.9918 0.9385 H 1 UNK 0.0777 32 H17 5.0259 1.8726 -0.8006 H 1 UNK 0.0777 @BOND 1 5 6 ar 2 5 4 ar 3 10 9 1 4 10 11 1 5 6 1 ar 6 9 8 1 7 4 3 ar 8 1 11 1 9 1 2 ar 10 11 12 1 11 8 14 1 12 8 13 1 13 3 2 ar 14 3 7 1 15 12 13 1 16 2 15 1 17 4 16 1 18 5 17 1 19 6 18 1 20 7 19 1 21 8 20 1 22 9 21 1 23 9 22 1 24 10 23 1 25 10 24 1 26 11 25 1 27 12 26 1 28 12 27 1 29 13 28 1 30 13 29 1 31 14 30 1 32 14 31 1 33 14 32 1 @MOLECULE FDBF03561 23 23 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.5270 -2.0330 -0.7360 O.2 1 UNK -0.3007 2 C 0.7940 -1.4420 0.0560 C.2 1 UNK 0.1237 3 N 3.1700 1.3560 -0.0160 N.4 1 UNK 0.2331 4 C1 2.7630 0.6010 -1.2040 C.3 1 UNK -0.0315 5 C2 1.2380 0.5750 -1.3590 C.3 1 UNK -0.0031 6 C3 0.4980 0.0360 -0.1070 C.3 1 UNK 0.0241 7 C4 1.0660 0.7670 1.1360 C.3 1 UNK -0.0031 8 C5 2.5980 0.7640 1.1970 C.3 1 UNK -0.0315 9 C6 4.6280 1.4150 0.0810 C.3 1 UNK -0.0431 10 H 0.3742 -1.9604 0.8434 H 1 UNK 0.1029 11 H1 2.8137 2.3075 -0.1059 H 1 UNK 0.2030 12 H2 3.1927 1.0585 -2.0706 H 1 UNK 0.0814 13 H3 3.1062 -0.4066 -1.0949 H 1 UNK 0.0814 14 H4 0.9929 -0.0497 -2.1924 H 1 UNK 0.0323 15 H5 0.9189 1.5862 -1.5022 H 1 UNK 0.0323 16 H6 -0.5552 0.1938 -0.2107 H 1 UNK 0.0378 17 H7 0.6907 0.2845 2.0142 H 1 UNK 0.0323 18 H8 0.7545 1.7886 1.0714 H 1 UNK 0.0323 19 H9 2.9160 1.3306 2.0471 H 1 UNK 0.0814 20 H10 2.9354 -0.2483 1.2757 H 1 UNK 0.0814 21 H11 5.0195 0.4238 0.1760 H 1 UNK 0.0777 22 H12 4.9054 1.9918 0.9385 H 1 UNK 0.0777 23 H13 5.0259 1.8726 -0.8006 H 1 UNK 0.0777 @BOND 1 5 4 1 2 5 6 1 3 4 3 1 4 1 2 2 5 6 2 1 6 6 7 1 7 3 9 1 8 3 8 1 9 7 8 1 10 2 10 1 11 3 11 1 12 4 12 1 13 4 13 1 14 5 14 1 15 5 15 1 16 6 16 1 17 7 17 1 18 7 18 1 19 8 19 1 20 8 20 1 21 9 21 1 22 9 22 1 23 9 23 1 @MOLECULE FDBF03562 34 35 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.0230 0.1800 -0.2800 C.ar 1 UNK -0.0305 2 C1 -1.7540 0.9370 0.6310 C.ar 1 UNK -0.0161 3 C2 -3.1340 1.0690 0.4750 C.ar 1 UNK 0.1171 4 C3 -3.7770 0.4430 -0.5930 C.ar 1 UNK -0.0202 5 C4 -3.0410 -0.3150 -1.5040 C.ar 1 UNK -0.0580 6 C5 -1.6610 -0.4460 -1.3470 C.ar 1 UNK -0.0574 7 O -3.8530 1.8090 1.3630 O.3 1 UNK -0.5068 8 O1 1.5270 -2.0330 -0.7360 O.2 1 UNK -0.3001 9 C6 0.7940 -1.4420 0.0560 C.2 1 UNK 0.1311 10 N 3.1700 1.3560 -0.0160 N.4 1 UNK 0.2331 11 C7 2.7630 0.6010 -1.2040 C.3 1 UNK -0.0309 12 C8 1.2380 0.5750 -1.3590 C.3 1 UNK 0.0038 13 C9 0.4980 0.0360 -0.1070 C.3 1 UNK 0.0605 14 C10 1.0660 0.7670 1.1360 C.3 1 UNK 0.0038 15 C11 2.5980 0.7640 1.1970 C.3 1 UNK -0.0309 16 C12 4.6280 1.4150 0.0810 C.3 1 UNK -0.0431 17 H -1.2762 1.3996 1.4201 H 1 UNK 0.0657 18 H1 -4.7978 0.5407 -0.7093 H 1 UNK 0.0654 19 H2 -3.5171 -0.7786 -2.2936 H 1 UNK 0.0619 20 H3 -1.1146 -1.0056 -2.0202 H 1 UNK 0.0621 21 H4 -4.7799 1.8971 1.2574 H 1 UNK 0.2921 22 H5 0.3742 -1.9604 0.8434 H 1 UNK 0.1036 23 H6 2.8137 2.3075 -0.1059 H 1 UNK 0.2030 24 H7 3.1927 1.0585 -2.0706 H 1 UNK 0.0815 25 H8 3.1062 -0.4066 -1.0949 H 1 UNK 0.0815 26 H9 0.9929 -0.0497 -2.1924 H 1 UNK 0.0329 27 H10 0.9189 1.5862 -1.5022 H 1 UNK 0.0329 28 H11 0.6907 0.2845 2.0142 H 1 UNK 0.0329 29 H12 0.7545 1.7886 1.0714 H 1 UNK 0.0329 30 H13 2.9160 1.3306 2.0471 H 1 UNK 0.0815 31 H14 2.9354 -0.2483 1.2757 H 1 UNK 0.0815 32 H15 5.0195 0.4238 0.1760 H 1 UNK 0.0777 33 H16 4.9054 1.9918 0.9385 H 1 UNK 0.0777 34 H17 5.0259 1.8726 -0.8006 H 1 UNK 0.0777 @BOND 1 5 6 ar 2 5 4 ar 3 12 11 1 4 12 13 1 5 6 1 ar 6 11 10 1 7 8 9 2 8 4 3 ar 9 1 13 1 10 1 2 ar 11 13 9 1 12 13 14 1 13 10 16 1 14 10 15 1 15 3 2 ar 16 3 7 1 17 14 15 1 18 2 17 1 19 4 18 1 20 5 19 1 21 6 20 1 22 7 21 1 23 9 22 1 24 10 23 1 25 11 24 1 26 11 25 1 27 12 26 1 28 12 27 1 29 14 28 1 30 14 29 1 31 15 30 1 32 15 31 1 33 16 32 1 34 16 33 1 35 16 34 1 @MOLECULE FDBF03563 29 29 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.1380 -2.1280 1.2390 C.3 1 UNK 0.0033 2 C1 -0.1750 -3.5890 0.9680 C.3 1 UNK -0.0586 3 O 1.5270 -2.0330 -0.7360 O.2 1 UNK -0.2971 4 C2 0.7940 -1.4420 0.0560 C.2 1 UNK 0.1365 5 N 3.1700 1.3560 -0.0160 N.4 1 UNK 0.2331 6 C3 2.7630 0.6010 -1.2040 C.3 1 UNK -0.0315 7 C4 1.2380 0.5750 -1.3590 C.3 1 UNK -0.0028 8 C5 0.4980 0.0360 -0.1070 C.3 1 UNK 0.0271 9 C6 1.0660 0.7670 1.1360 C.3 1 UNK -0.0028 10 C7 2.5980 0.7640 1.1970 C.3 1 UNK -0.0315 11 C8 4.6280 1.4150 0.0810 C.3 1 UNK -0.0431 12 H -0.7749 -1.6187 1.4672 H 1 UNK 0.0339 13 H1 0.8264 -2.0908 2.0573 H 1 UNK 0.0339 14 H2 -0.8634 -3.6609 0.1520 H 1 UNK 0.0234 15 H3 -0.6098 -4.0285 1.8413 H 1 UNK 0.0234 16 H4 0.7277 -4.1071 0.7197 H 1 UNK 0.0234 17 H5 2.8137 2.3075 -0.1059 H 1 UNK 0.2030 18 H6 3.1927 1.0585 -2.0706 H 1 UNK 0.0814 19 H7 3.1062 -0.4066 -1.0949 H 1 UNK 0.0814 20 H8 0.9929 -0.0497 -2.1924 H 1 UNK 0.0324 21 H9 0.9189 1.5862 -1.5022 H 1 UNK 0.0324 22 H10 -0.5552 0.1938 -0.2107 H 1 UNK 0.0381 23 H11 0.6907 0.2845 2.0142 H 1 UNK 0.0324 24 H12 0.7545 1.7886 1.0714 H 1 UNK 0.0324 25 H13 2.9160 1.3306 2.0471 H 1 UNK 0.0814 26 H14 2.9354 -0.2483 1.2757 H 1 UNK 0.0814 27 H15 5.0195 0.4238 0.1760 H 1 UNK 0.0777 28 H16 4.9054 1.9918 0.9385 H 1 UNK 0.0777 29 H17 5.0259 1.8726 -0.8006 H 1 UNK 0.0777 @BOND 1 7 6 1 2 7 8 1 3 6 5 1 4 3 4 2 5 8 4 1 6 8 9 1 7 5 11 1 8 5 10 1 9 4 1 1 10 2 1 1 11 9 10 1 12 1 12 1 13 1 13 1 14 2 14 1 15 2 15 1 16 2 16 1 17 5 17 1 18 6 18 1 19 6 19 1 20 7 20 1 21 7 21 1 22 8 22 1 23 9 23 1 24 9 24 1 25 10 25 1 26 10 26 1 27 11 27 1 28 11 28 1 29 11 29 1 @MOLECULE FDBF03564 24 25 0 0 0 SMALL GASTEIGER @ATOM 1 O 4.3260 1.8520 -0.9720 O.3 1 UNK -0.5033 2 O1 5.9740 -0.1290 0.0590 O.3 1 UNK -0.5033 3 N -0.0920 -1.6990 1.2230 N.2 1 UNK -0.2876 4 C 0.7680 -2.4130 2.1400 C.3 1 UNK 0.0440 5 C1 2.0810 -2.7550 1.4450 C.3 1 UNK -0.0074 6 C2 2.6680 -1.5220 0.7980 C.ar 1 UNK -0.0331 7 C3 1.8150 -0.5410 0.2380 C.ar 1 UNK 0.0025 8 C4 0.3380 -0.7470 0.3160 C.2 1 UNK 0.0403 9 C5 -0.5210 -0.0810 -0.4770 C.3 1 UNK -0.0222 10 C6 2.4020 0.5950 -0.3430 C.ar 1 UNK -0.0074 11 C7 3.7920 0.7370 -0.3990 C.ar 1 UNK 0.1588 12 C8 4.6200 -0.2510 0.1260 C.ar 1 UNK 0.1585 13 C9 4.0610 -1.3780 0.7220 C.ar 1 UNK -0.0127 14 H 3.7631 2.5134 -1.3236 H 1 UNK 0.2923 15 H1 6.3571 0.6269 -0.3408 H 1 UNK 0.2923 16 H2 0.2848 -3.3149 2.4530 H 1 UNK 0.0511 17 H3 0.9661 -1.7992 2.9938 H 1 UNK 0.0511 18 H4 2.7725 -3.1387 2.1658 H 1 UNK 0.0331 19 H5 1.8942 -3.4893 0.6895 H 1 UNK 0.0331 20 H6 0.0217 0.6024 -1.0961 H 1 UNK 0.0293 21 H7 -1.2174 0.4615 0.1277 H 1 UNK 0.0293 22 H8 -1.0505 -0.7772 -1.0933 H 1 UNK 0.0293 23 H9 1.7989 1.3355 -0.7342 H 1 UNK 0.0662 24 H10 4.6748 -2.1113 1.1099 H 1 UNK 0.0658 @BOND 1 1 11 1 2 9 8 1 3 11 10 ar 4 11 12 ar 5 10 7 ar 6 2 12 1 7 12 13 ar 8 7 8 1 9 7 6 ar 10 8 3 2 11 13 6 ar 12 6 5 1 13 3 4 1 14 5 4 1 15 1 14 1 16 2 15 1 17 4 16 1 18 4 17 1 19 5 18 1 20 5 19 1 21 9 20 1 22 9 21 1 23 9 22 1 24 10 23 1 25 13 24 1 @MOLECULE FDBF03565 20 21 0 0 0 SMALL GASTEIGER @ATOM 1 N 1.3640 1.7920 0.7560 N.ar 1 UNK -0.3332 2 C 0.0860 1.2940 0.7620 C.ar 1 UNK 0.0685 3 C1 -0.0160 0.5860 -0.4320 C.ar 1 UNK 0.0907 4 N1 1.1620 0.6500 -1.1400 N.ar 1 UNK -0.2357 5 C2 1.9660 1.3800 -0.4000 C.ar 1 UNK 0.0968 6 C3 -1.2230 -0.0620 -0.7430 C.ar 1 UNK -0.0136 7 C4 -2.2850 0.0310 0.1650 C.ar 1 UNK 0.0267 8 C5 -2.1530 0.7500 1.3550 C.ar 1 UNK -0.0390 9 C6 -0.9590 1.4010 1.6810 C.ar 1 UNK -0.0343 10 C7 1.9630 2.6060 1.7890 C.3 1 UNK 0.0133 11 N2 -3.5080 -0.6140 -0.1290 N.pl3 1 UNK -0.3579 12 H 2.9366 1.6144 -0.6607 H 1 UNK 0.1029 13 H1 -1.3248 -0.5947 -1.6210 H 1 UNK 0.0658 14 H2 -2.9519 0.8019 2.0062 H 1 UNK 0.0637 15 H3 -0.8556 1.9345 2.5583 H 1 UNK 0.0639 16 H4 2.9688 2.8469 1.5149 H 1 UNK 0.0456 17 H5 1.9647 2.0658 2.7126 H 1 UNK 0.0456 18 H6 1.3990 3.5079 1.9043 H 1 UNK 0.0456 19 H7 -3.6076 -1.1224 -0.9661 H 1 UNK 0.1423 20 H8 -4.2602 -0.5548 0.5034 H 1 UNK 0.1423 @BOND 1 4 3 ar 2 4 5 ar 3 6 3 ar 4 6 7 ar 5 3 2 ar 6 5 1 ar 7 11 7 1 8 7 8 ar 9 1 2 ar 10 1 10 1 11 2 9 ar 12 8 9 ar 13 5 12 1 14 6 13 1 15 8 14 1 16 9 15 1 17 10 16 1 18 10 17 1 19 10 18 1 20 11 19 1 21 11 20 1 @MOLECULE FDBF03566 23 24 0 0 0 SMALL GASTEIGER @ATOM 1 N 1.3640 1.7920 0.7560 N.ar 1 UNK -0.3332 2 C 0.0860 1.2940 0.7620 C.ar 1 UNK 0.0685 3 C1 -0.0160 0.5860 -0.4320 C.ar 1 UNK 0.0907 4 N1 1.1620 0.6500 -1.1400 N.ar 1 UNK -0.2357 5 C2 1.9660 1.3800 -0.4000 C.ar 1 UNK 0.0968 6 C3 -1.2230 -0.0620 -0.7430 C.ar 1 UNK -0.0134 7 C4 -2.2850 0.0310 0.1650 C.ar 1 UNK 0.0290 8 C5 -2.1530 0.7500 1.3550 C.ar 1 UNK -0.0388 9 C6 -0.9590 1.4010 1.6810 C.ar 1 UNK -0.0343 10 C7 1.9630 2.6060 1.7890 C.3 1 UNK 0.0133 11 N2 -3.5080 -0.6140 -0.1290 N.pl3 1 UNK -0.3468 12 C8 -4.3520 -1.1020 0.9410 C.3 1 UNK -0.0024 13 H 2.9366 1.6144 -0.6607 H 1 UNK 0.1029 14 H1 -1.3248 -0.5947 -1.6210 H 1 UNK 0.0658 15 H2 -2.9519 0.8019 2.0062 H 1 UNK 0.0637 16 H3 -0.8556 1.9345 2.5583 H 1 UNK 0.0639 17 H4 2.9688 2.8469 1.5149 H 1 UNK 0.0456 18 H5 1.9647 2.0658 2.7126 H 1 UNK 0.0456 19 H6 1.3990 3.5079 1.9043 H 1 UNK 0.0456 20 H7 -3.7870 -0.7319 -1.0657 H 1 UNK 0.1457 21 H8 -3.8928 -0.8878 1.8834 H 1 UNK 0.0425 22 H9 -4.4813 -2.1593 0.8393 H 1 UNK 0.0425 23 H10 -5.3058 -0.6196 0.8912 H 1 UNK 0.0425 @BOND 1 4 3 ar 2 4 5 ar 3 6 3 ar 4 6 7 ar 5 3 2 ar 6 5 1 ar 7 11 7 1 8 11 12 1 9 7 8 ar 10 1 2 ar 11 1 10 1 12 2 9 ar 13 8 9 ar 14 5 13 1 15 6 14 1 16 8 15 1 17 9 16 1 18 10 17 1 19 10 18 1 20 10 19 1 21 11 20 1 22 12 21 1 23 12 22 1 24 12 23 1 @MOLECULE FDBF03567 24 25 0 0 0 SMALL GASTEIGER @ATOM 1 N 1.3640 1.7920 0.7560 N.ar 1 UNK -0.3306 2 C 0.0860 1.2940 0.7620 C.ar 1 UNK 0.0686 3 C1 -0.0160 0.5860 -0.4320 C.ar 1 UNK 0.0893 4 N1 1.1620 0.6500 -1.1400 N.ar 1 UNK -0.2323 5 C2 1.9660 1.3800 -0.4000 C.ar 1 UNK 0.1102 6 C3 -1.2230 -0.0620 -0.7430 C.ar 1 UNK -0.0342 7 C4 -2.2850 0.0310 0.1650 C.ar 1 UNK -0.0596 8 C5 -2.1530 0.7500 1.3550 C.ar 1 UNK -0.0597 9 C6 -0.9590 1.4010 1.6810 C.ar 1 UNK -0.0361 10 C7 1.9630 2.6060 1.7890 C.3 1 UNK 0.0135 11 C8 3.3600 1.7400 -0.7320 C.3 1 UNK 0.0028 12 C9 4.3790 0.7050 -0.2040 C.3 1 UNK -0.0584 13 H -1.3248 -0.5947 -1.6210 H 1 UNK 0.0639 14 H1 -3.1787 -0.4389 -0.0484 H 1 UNK 0.0618 15 H2 -2.9519 0.8019 2.0062 H 1 UNK 0.0618 16 H3 -0.8556 1.9345 2.5583 H 1 UNK 0.0639 17 H4 2.9688 2.8469 1.5149 H 1 UNK 0.0456 18 H5 1.9647 2.0658 2.7126 H 1 UNK 0.0456 19 H6 1.3990 3.5079 1.9043 H 1 UNK 0.0456 20 H7 3.5815 2.6924 -0.2975 H 1 UNK 0.0340 21 H8 3.4446 1.7655 -1.7983 H 1 UNK 0.0340 22 H9 4.3179 0.6567 0.8632 H 1 UNK 0.0234 23 H10 5.3670 0.9983 -0.4918 H 1 UNK 0.0234 24 H11 4.1576 -0.2566 -0.6178 H 1 UNK 0.0234 @BOND 1 4 3 ar 2 4 5 ar 3 6 3 ar 4 6 7 ar 5 11 5 1 6 11 12 1 7 3 2 ar 8 5 1 ar 9 7 8 ar 10 1 2 ar 11 1 10 1 12 2 9 ar 13 8 9 ar 14 6 13 1 15 7 14 1 16 8 15 1 17 9 16 1 18 10 17 1 19 10 18 1 20 10 19 1 21 11 20 1 22 11 21 1 23 12 22 1 24 12 23 1 25 12 24 1 @MOLECULE FDBF03568 23 24 0 0 0 SMALL GASTEIGER @ATOM 1 N 1.3640 1.7920 0.7560 N.ar 1 UNK -0.3308 2 C 0.0860 1.2940 0.7620 C.ar 1 UNK 0.0687 3 C1 -0.0160 0.5860 -0.4320 C.ar 1 UNK 0.0910 4 N1 1.1620 0.6500 -1.1400 N.ar 1 UNK -0.2325 5 C2 1.9660 1.3800 -0.4000 C.ar 1 UNK 0.1074 6 C3 -1.2230 -0.0620 -0.7430 C.ar 1 UNK -0.0136 7 C4 -2.2850 0.0310 0.1650 C.ar 1 UNK 0.0267 8 C5 -2.1530 0.7500 1.3550 C.ar 1 UNK -0.0390 9 C6 -0.9590 1.4010 1.6810 C.ar 1 UNK -0.0343 10 C7 1.9630 2.6060 1.7890 C.3 1 UNK 0.0135 11 N2 -3.5080 -0.6140 -0.1290 N.pl3 1 UNK -0.3579 12 C8 3.3600 1.7400 -0.7320 C.3 1 UNK -0.0063 13 H -1.3248 -0.5947 -1.6210 H 1 UNK 0.0658 14 H1 -2.9519 0.8019 2.0062 H 1 UNK 0.0637 15 H2 -0.8556 1.9345 2.5583 H 1 UNK 0.0639 16 H3 2.9688 2.8469 1.5149 H 1 UNK 0.0456 17 H4 1.9647 2.0658 2.7126 H 1 UNK 0.0456 18 H5 1.3990 3.5079 1.9043 H 1 UNK 0.0456 19 H6 -3.6076 -1.1224 -0.9661 H 1 UNK 0.1423 20 H7 -4.2602 -0.5548 0.5034 H 1 UNK 0.1423 21 H8 3.6231 1.3133 -1.6773 H 1 UNK 0.0307 22 H9 4.0157 1.3625 0.0246 H 1 UNK 0.0307 23 H10 3.4507 2.8049 -0.7837 H 1 UNK 0.0307 @BOND 1 4 3 ar 2 4 5 ar 3 6 3 ar 4 6 7 ar 5 12 5 1 6 3 2 ar 7 5 1 ar 8 11 7 1 9 7 8 ar 10 1 2 ar 11 1 10 1 12 2 9 ar 13 8 9 ar 14 6 13 1 15 8 14 1 16 9 15 1 17 10 16 1 18 10 17 1 19 10 18 1 20 11 19 1 21 11 20 1 22 12 21 1 23 12 22 1 24 12 23 1 @MOLECULE FDBF03569 26 27 0 0 0 SMALL GASTEIGER @ATOM 1 N 1.3640 1.7920 0.7560 N.ar 1 UNK -0.3332 2 C 0.0860 1.2940 0.7620 C.ar 1 UNK 0.0685 3 C1 -0.0160 0.5860 -0.4320 C.ar 1 UNK 0.0907 4 N1 1.1620 0.6500 -1.1400 N.ar 1 UNK -0.2357 5 C2 1.9660 1.3800 -0.4000 C.ar 1 UNK 0.0968 6 C3 -1.2230 -0.0620 -0.7430 C.ar 1 UNK -0.0132 7 C4 -2.2850 0.0310 0.1650 C.ar 1 UNK 0.0313 8 C5 -2.1530 0.7500 1.3550 C.ar 1 UNK -0.0386 9 C6 -0.9590 1.4010 1.6810 C.ar 1 UNK -0.0343 10 C7 1.9630 2.6060 1.7890 C.3 1 UNK 0.0133 11 N2 -3.5080 -0.6140 -0.1290 N.pl3 1 UNK -0.3360 12 C8 -4.3520 -1.1020 0.9410 C.3 1 UNK 0.0004 13 C9 -3.9360 -0.7790 -1.5020 C.3 1 UNK 0.0004 14 H 2.9366 1.6144 -0.6607 H 1 UNK 0.1029 15 H1 -1.3248 -0.5947 -1.6210 H 1 UNK 0.0658 16 H2 -2.9519 0.8019 2.0062 H 1 UNK 0.0637 17 H3 -0.8556 1.9345 2.5583 H 1 UNK 0.0639 18 H4 2.9688 2.8469 1.5149 H 1 UNK 0.0456 19 H5 1.9647 2.0658 2.7126 H 1 UNK 0.0456 20 H6 1.3990 3.5079 1.9043 H 1 UNK 0.0456 21 H7 -5.2271 -1.5566 0.5259 H 1 UNK 0.0428 22 H8 -4.6386 -0.2852 1.5700 H 1 UNK 0.0428 23 H9 -3.8141 -1.8249 1.5181 H 1 UNK 0.0428 24 H10 -3.1988 -0.3648 -2.1576 H 1 UNK 0.0428 25 H11 -4.8677 -0.2737 -1.6483 H 1 UNK 0.0428 26 H12 -4.0578 -1.8205 -1.7149 H 1 UNK 0.0428 @BOND 1 13 11 1 2 4 3 ar 3 4 5 ar 4 6 3 ar 5 6 7 ar 6 3 2 ar 7 5 1 ar 8 11 7 1 9 11 12 1 10 7 8 ar 11 1 2 ar 12 1 10 1 13 2 9 ar 14 8 9 ar 15 5 14 1 16 6 15 1 17 8 16 1 18 9 17 1 19 10 18 1 20 10 19 1 21 10 20 1 22 12 21 1 23 12 22 1 24 12 23 1 25 13 24 1 26 13 25 1 27 13 26 1 @MOLECULE FDBF03570 26 27 0 0 0 SMALL GASTEIGER @ATOM 1 Cl -5.3140 1.5760 -1.3710 Cl 1 UNK -0.1238 2 C -4.0950 0.5670 -2.1900 C.3 1 UNK 0.0380 3 N 1.3640 1.7920 0.7560 N.ar 1 UNK -0.3332 4 C1 0.0860 1.2940 0.7620 C.ar 1 UNK 0.0685 5 C2 -0.0160 0.5860 -0.4320 C.ar 1 UNK 0.0907 6 N1 1.1620 0.6500 -1.1400 N.ar 1 UNK -0.2357 7 C3 1.9660 1.3800 -0.4000 C.ar 1 UNK 0.0968 8 C4 -1.2230 -0.0620 -0.7430 C.ar 1 UNK -0.0134 9 C5 -2.2850 0.0310 0.1650 C.ar 1 UNK 0.0293 10 C6 -2.1530 0.7500 1.3550 C.ar 1 UNK -0.0388 11 C7 -0.9590 1.4010 1.6810 C.ar 1 UNK -0.0343 12 C8 1.9630 2.6060 1.7890 C.3 1 UNK 0.0133 13 N2 -3.5080 -0.6140 -0.1290 N.pl3 1 UNK -0.3427 14 C9 -3.9360 -0.7790 -1.5020 C.3 1 UNK 0.0225 15 H -4.3998 0.4063 -3.2030 H 1 UNK 0.0445 16 H1 -3.1553 1.0773 -2.1526 H 1 UNK 0.0445 17 H2 2.9366 1.6144 -0.6607 H 1 UNK 0.1029 18 H3 -1.3248 -0.5947 -1.6210 H 1 UNK 0.0658 19 H4 -2.9519 0.8019 2.0062 H 1 UNK 0.0637 20 H5 -0.8556 1.9345 2.5583 H 1 UNK 0.0639 21 H6 2.9688 2.8469 1.5149 H 1 UNK 0.0456 22 H7 1.9647 2.0658 2.7126 H 1 UNK 0.0456 23 H8 1.3990 3.5079 1.9043 H 1 UNK 0.0456 24 H9 -4.0716 -0.9527 0.6037 H 1 UNK 0.1461 25 H10 -3.2057 -1.3569 -2.0289 H 1 UNK 0.0473 26 H11 -4.8830 -1.2771 -1.5057 H 1 UNK 0.0473 @BOND 1 2 14 1 2 2 1 1 3 14 13 1 4 6 5 ar 5 6 7 ar 6 8 5 ar 7 8 9 ar 8 5 4 ar 9 7 3 ar 10 13 9 1 11 9 10 ar 12 3 4 ar 13 3 12 1 14 4 11 ar 15 10 11 ar 16 2 15 1 17 2 16 1 18 7 17 1 19 8 18 1 20 10 19 1 21 11 20 1 22 12 21 1 23 12 22 1 24 12 23 1 25 13 24 1 26 14 25 1 27 14 26 1 @MOLECULE FDBF03571 26 27 0 0 0 SMALL GASTEIGER @ATOM 1 N 1.3640 1.7920 0.7560 N.ar 1 UNK -0.3306 2 C 0.0860 1.2940 0.7620 C.ar 1 UNK 0.0687 3 C1 -0.0160 0.5860 -0.4320 C.ar 1 UNK 0.0910 4 N1 1.1620 0.6500 -1.1400 N.ar 1 UNK -0.2322 5 C2 1.9660 1.3800 -0.4000 C.ar 1 UNK 0.1103 6 C3 -1.2230 -0.0620 -0.7430 C.ar 1 UNK -0.0136 7 C4 -2.2850 0.0310 0.1650 C.ar 1 UNK 0.0267 8 C5 -2.1530 0.7500 1.3550 C.ar 1 UNK -0.0390 9 C6 -0.9590 1.4010 1.6810 C.ar 1 UNK -0.0343 10 C7 1.9630 2.6060 1.7890 C.3 1 UNK 0.0135 11 N2 -3.5080 -0.6140 -0.1290 N.pl3 1 UNK -0.3579 12 C8 3.3600 1.7400 -0.7320 C.3 1 UNK 0.0028 13 C9 4.3790 0.7050 -0.2040 C.3 1 UNK -0.0584 14 H -1.3248 -0.5947 -1.6210 H 1 UNK 0.0658 15 H1 -2.9519 0.8019 2.0062 H 1 UNK 0.0637 16 H2 -0.8556 1.9345 2.5583 H 1 UNK 0.0639 17 H3 2.9688 2.8469 1.5149 H 1 UNK 0.0456 18 H4 1.9647 2.0658 2.7126 H 1 UNK 0.0456 19 H5 1.3990 3.5079 1.9043 H 1 UNK 0.0456 20 H6 -3.6076 -1.1224 -0.9661 H 1 UNK 0.1423 21 H7 -4.2602 -0.5548 0.5034 H 1 UNK 0.1423 22 H8 3.5815 2.6924 -0.2975 H 1 UNK 0.0340 23 H9 3.4446 1.7655 -1.7983 H 1 UNK 0.0340 24 H10 4.3179 0.6567 0.8632 H 1 UNK 0.0234 25 H11 5.3670 0.9983 -0.4918 H 1 UNK 0.0234 26 H12 4.1576 -0.2566 -0.6178 H 1 UNK 0.0234 @BOND 1 4 3 ar 2 4 5 ar 3 6 3 ar 4 6 7 ar 5 12 5 1 6 12 13 1 7 3 2 ar 8 5 1 ar 9 11 7 1 10 7 8 ar 11 1 2 ar 12 1 10 1 13 2 9 ar 14 8 9 ar 15 6 14 1 16 8 15 1 17 9 16 1 18 10 17 1 19 10 18 1 20 10 19 1 21 11 20 1 22 11 21 1 23 12 22 1 24 12 23 1 25 13 24 1 26 13 25 1 27 13 26 1 @MOLECULE FDBF03572 26 27 0 0 0 SMALL GASTEIGER @ATOM 1 N 1.3640 1.7920 0.7560 N.ar 1 UNK -0.3308 2 C 0.0860 1.2940 0.7620 C.ar 1 UNK 0.0687 3 C1 -0.0160 0.5860 -0.4320 C.ar 1 UNK 0.0910 4 N1 1.1620 0.6500 -1.1400 N.ar 1 UNK -0.2325 5 C2 1.9660 1.3800 -0.4000 C.ar 1 UNK 0.1074 6 C3 -1.2230 -0.0620 -0.7430 C.ar 1 UNK -0.0134 7 C4 -2.2850 0.0310 0.1650 C.ar 1 UNK 0.0290 8 C5 -2.1530 0.7500 1.3550 C.ar 1 UNK -0.0388 9 C6 -0.9590 1.4010 1.6810 C.ar 1 UNK -0.0343 10 C7 1.9630 2.6060 1.7890 C.3 1 UNK 0.0135 11 N2 -3.5080 -0.6140 -0.1290 N.pl3 1 UNK -0.3468 12 C8 3.3600 1.7400 -0.7320 C.3 1 UNK -0.0063 13 C9 -4.3520 -1.1020 0.9410 C.3 1 UNK -0.0024 14 H -1.3248 -0.5947 -1.6210 H 1 UNK 0.0658 15 H1 -2.9519 0.8019 2.0062 H 1 UNK 0.0637 16 H2 -0.8556 1.9345 2.5583 H 1 UNK 0.0639 17 H3 2.9688 2.8469 1.5149 H 1 UNK 0.0456 18 H4 1.9647 2.0658 2.7126 H 1 UNK 0.0456 19 H5 1.3990 3.5079 1.9043 H 1 UNK 0.0456 20 H6 -3.7870 -0.7319 -1.0657 H 1 UNK 0.1457 21 H7 3.6231 1.3133 -1.6773 H 1 UNK 0.0307 22 H8 4.0157 1.3625 0.0246 H 1 UNK 0.0307 23 H9 3.4507 2.8049 -0.7837 H 1 UNK 0.0307 24 H10 -3.8928 -0.8878 1.8834 H 1 UNK 0.0425 25 H11 -4.4813 -2.1593 0.8393 H 1 UNK 0.0425 26 H12 -5.3058 -0.6196 0.8912 H 1 UNK 0.0425 @BOND 1 4 3 ar 2 4 5 ar 3 6 3 ar 4 6 7 ar 5 12 5 1 6 3 2 ar 7 5 1 ar 8 11 7 1 9 11 13 1 10 7 8 ar 11 1 2 ar 12 1 10 1 13 2 9 ar 14 8 9 ar 15 6 14 1 16 8 15 1 17 9 16 1 18 10 17 1 19 10 18 1 20 10 19 1 21 11 20 1 22 12 21 1 23 12 22 1 24 12 23 1 25 13 24 1 26 13 25 1 27 13 26 1 @MOLECULE FDBF03573 29 30 0 0 0 SMALL GASTEIGER @ATOM 1 N 1.3640 1.7920 0.7560 N.ar 1 UNK -0.3308 2 C 0.0860 1.2940 0.7620 C.ar 1 UNK 0.0687 3 C1 -0.0160 0.5860 -0.4320 C.ar 1 UNK 0.0910 4 N1 1.1620 0.6500 -1.1400 N.ar 1 UNK -0.2325 5 C2 1.9660 1.3800 -0.4000 C.ar 1 UNK 0.1074 6 C3 -1.2230 -0.0620 -0.7430 C.ar 1 UNK -0.0132 7 C4 -2.2850 0.0310 0.1650 C.ar 1 UNK 0.0313 8 C5 -2.1530 0.7500 1.3550 C.ar 1 UNK -0.0386 9 C6 -0.9590 1.4010 1.6810 C.ar 1 UNK -0.0343 10 C7 1.9630 2.6060 1.7890 C.3 1 UNK 0.0135 11 N2 -3.5080 -0.6140 -0.1290 N.pl3 1 UNK -0.3360 12 C8 3.3600 1.7400 -0.7320 C.3 1 UNK -0.0063 13 C9 -4.3520 -1.1020 0.9410 C.3 1 UNK 0.0004 14 C10 -3.9360 -0.7790 -1.5020 C.3 1 UNK 0.0004 15 H -1.3248 -0.5947 -1.6210 H 1 UNK 0.0658 16 H1 -2.9519 0.8019 2.0062 H 1 UNK 0.0637 17 H2 -0.8556 1.9345 2.5583 H 1 UNK 0.0639 18 H3 2.9688 2.8469 1.5149 H 1 UNK 0.0456 19 H4 1.9647 2.0658 2.7126 H 1 UNK 0.0456 20 H5 1.3990 3.5079 1.9043 H 1 UNK 0.0456 21 H6 3.6231 1.3133 -1.6773 H 1 UNK 0.0307 22 H7 4.0157 1.3625 0.0246 H 1 UNK 0.0307 23 H8 3.4507 2.8049 -0.7837 H 1 UNK 0.0307 24 H9 -5.2271 -1.5566 0.5259 H 1 UNK 0.0428 25 H10 -4.6386 -0.2852 1.5700 H 1 UNK 0.0428 26 H11 -3.8141 -1.8249 1.5181 H 1 UNK 0.0428 27 H12 -3.1988 -0.3648 -2.1576 H 1 UNK 0.0428 28 H13 -4.8677 -0.2737 -1.6483 H 1 UNK 0.0428 29 H14 -4.0578 -1.8205 -1.7149 H 1 UNK 0.0428 @BOND 1 14 11 1 2 4 3 ar 3 4 5 ar 4 6 3 ar 5 6 7 ar 6 12 5 1 7 3 2 ar 8 5 1 ar 9 11 7 1 10 11 13 1 11 7 8 ar 12 1 2 ar 13 1 10 1 14 2 9 ar 15 8 9 ar 16 6 15 1 17 8 16 1 18 9 17 1 19 10 18 1 20 10 19 1 21 10 20 1 22 12 21 1 23 12 22 1 24 12 23 1 25 13 24 1 26 13 25 1 27 13 26 1 28 14 27 1 29 14 28 1 30 14 29 1 @MOLECULE FDBF03574 29 30 0 0 0 SMALL GASTEIGER @ATOM 1 N 1.3640 1.7920 0.7560 N.ar 1 UNK -0.3306 2 C 0.0860 1.2940 0.7620 C.ar 1 UNK 0.0687 3 C1 -0.0160 0.5860 -0.4320 C.ar 1 UNK 0.0910 4 N1 1.1620 0.6500 -1.1400 N.ar 1 UNK -0.2322 5 C2 1.9660 1.3800 -0.4000 C.ar 1 UNK 0.1103 6 C3 -1.2230 -0.0620 -0.7430 C.ar 1 UNK -0.0134 7 C4 -2.2850 0.0310 0.1650 C.ar 1 UNK 0.0290 8 C5 -2.1530 0.7500 1.3550 C.ar 1 UNK -0.0388 9 C6 -0.9590 1.4010 1.6810 C.ar 1 UNK -0.0343 10 C7 1.9630 2.6060 1.7890 C.3 1 UNK 0.0135 11 N2 -3.5080 -0.6140 -0.1290 N.pl3 1 UNK -0.3468 12 C8 3.3600 1.7400 -0.7320 C.3 1 UNK 0.0028 13 C9 4.3790 0.7050 -0.2040 C.3 1 UNK -0.0584 14 C10 -3.9360 -0.7790 -1.5020 C.3 1 UNK -0.0024 15 H -1.3248 -0.5947 -1.6210 H 1 UNK 0.0658 16 H1 -2.9519 0.8019 2.0062 H 1 UNK 0.0637 17 H2 -0.8556 1.9345 2.5583 H 1 UNK 0.0639 18 H3 2.9688 2.8469 1.5149 H 1 UNK 0.0456 19 H4 1.9647 2.0658 2.7126 H 1 UNK 0.0456 20 H5 1.3990 3.5079 1.9043 H 1 UNK 0.0456 21 H6 -4.0716 -0.9527 0.6037 H 1 UNK 0.1457 22 H7 3.5815 2.6924 -0.2975 H 1 UNK 0.0340 23 H8 3.4446 1.7655 -1.7983 H 1 UNK 0.0340 24 H9 4.3179 0.6567 0.8632 H 1 UNK 0.0234 25 H10 5.3670 0.9983 -0.4918 H 1 UNK 0.0234 26 H11 4.1576 -0.2566 -0.6178 H 1 UNK 0.0234 27 H12 -3.2047 -0.3536 -2.1571 H 1 UNK 0.0425 28 H13 -4.8739 -0.2843 -1.6451 H 1 UNK 0.0425 29 H14 -4.0457 -1.8211 -1.7186 H 1 UNK 0.0425 @BOND 1 14 11 1 2 4 3 ar 3 4 5 ar 4 6 3 ar 5 6 7 ar 6 12 5 1 7 12 13 1 8 3 2 ar 9 5 1 ar 10 11 7 1 11 7 8 ar 12 1 2 ar 13 1 10 1 14 2 9 ar 15 8 9 ar 16 6 15 1 17 8 16 1 18 9 17 1 19 10 18 1 20 10 19 1 21 10 20 1 22 11 21 1 23 12 22 1 24 12 23 1 25 13 24 1 26 13 25 1 27 13 26 1 28 14 27 1 29 14 28 1 30 14 29 1 @MOLECULE FDBF03575 29 30 0 0 0 SMALL GASTEIGER @ATOM 1 Cl -5.3140 1.5760 -1.3710 Cl 1 UNK -0.1238 2 C -4.0950 0.5670 -2.1900 C.3 1 UNK 0.0380 3 N 1.3640 1.7920 0.7560 N.ar 1 UNK -0.3308 4 C1 0.0860 1.2940 0.7620 C.ar 1 UNK 0.0687 5 C2 -0.0160 0.5860 -0.4320 C.ar 1 UNK 0.0910 6 N1 1.1620 0.6500 -1.1400 N.ar 1 UNK -0.2325 7 C3 1.9660 1.3800 -0.4000 C.ar 1 UNK 0.1074 8 C4 -1.2230 -0.0620 -0.7430 C.ar 1 UNK -0.0134 9 C5 -2.2850 0.0310 0.1650 C.ar 1 UNK 0.0293 10 C6 -2.1530 0.7500 1.3550 C.ar 1 UNK -0.0388 11 C7 -0.9590 1.4010 1.6810 C.ar 1 UNK -0.0343 12 C8 1.9630 2.6060 1.7890 C.3 1 UNK 0.0135 13 N2 -3.5080 -0.6140 -0.1290 N.pl3 1 UNK -0.3427 14 C9 3.3600 1.7400 -0.7320 C.3 1 UNK -0.0063 15 C10 -3.9360 -0.7790 -1.5020 C.3 1 UNK 0.0225 16 H -4.3998 0.4063 -3.2030 H 1 UNK 0.0445 17 H1 -3.1553 1.0773 -2.1526 H 1 UNK 0.0445 18 H2 -1.3248 -0.5947 -1.6210 H 1 UNK 0.0658 19 H3 -2.9519 0.8019 2.0062 H 1 UNK 0.0637 20 H4 -0.8556 1.9345 2.5583 H 1 UNK 0.0639 21 H5 2.9688 2.8469 1.5149 H 1 UNK 0.0456 22 H6 1.9647 2.0658 2.7126 H 1 UNK 0.0456 23 H7 1.3990 3.5079 1.9043 H 1 UNK 0.0456 24 H8 -4.0716 -0.9527 0.6037 H 1 UNK 0.1461 25 H9 3.6231 1.3133 -1.6773 H 1 UNK 0.0307 26 H10 4.0157 1.3625 0.0246 H 1 UNK 0.0307 27 H11 3.4507 2.8049 -0.7837 H 1 UNK 0.0307 28 H12 -3.2057 -1.3569 -2.0289 H 1 UNK 0.0473 29 H13 -4.8830 -1.2771 -1.5057 H 1 UNK 0.0473 @BOND 1 2 15 1 2 2 1 1 3 15 13 1 4 6 5 ar 5 6 7 ar 6 8 5 ar 7 8 9 ar 8 14 7 1 9 5 4 ar 10 7 3 ar 11 13 9 1 12 9 10 ar 13 3 4 ar 14 3 12 1 15 4 11 ar 16 10 11 ar 17 2 16 1 18 2 17 1 19 8 18 1 20 10 19 1 21 11 20 1 22 12 21 1 23 12 22 1 24 12 23 1 25 13 24 1 26 14 25 1 27 14 26 1 28 14 27 1 29 15 28 1 30 15 29 1 @MOLECULE FDBF03576 29 30 0 0 0 SMALL GASTEIGER @ATOM 1 Cl -3.1370 -3.5460 0.8020 Cl 1 UNK -0.1238 2 C -3.6230 -2.1390 1.7810 C.3 1 UNK 0.0383 3 N 1.3640 1.7920 0.7560 N.ar 1 UNK -0.3332 4 C1 0.0860 1.2940 0.7620 C.ar 1 UNK 0.0685 5 C2 -0.0160 0.5860 -0.4320 C.ar 1 UNK 0.0907 6 N1 1.1620 0.6500 -1.1400 N.ar 1 UNK -0.2357 7 C3 1.9660 1.3800 -0.4000 C.ar 1 UNK 0.0968 8 C4 -1.2230 -0.0620 -0.7430 C.ar 1 UNK -0.0132 9 C5 -2.2850 0.0310 0.1650 C.ar 1 UNK 0.0316 10 C6 -2.1530 0.7500 1.3550 C.ar 1 UNK -0.0386 11 C7 -0.9590 1.4010 1.6810 C.ar 1 UNK -0.0343 12 C8 1.9630 2.6060 1.7890 C.3 1 UNK 0.0133 13 N2 -3.5080 -0.6140 -0.1290 N.pl3 1 UNK -0.3318 14 C9 -4.3520 -1.1020 0.9410 C.3 1 UNK 0.0253 15 C10 -3.9360 -0.7790 -1.5020 C.3 1 UNK 0.0007 16 H -2.7484 -1.6912 2.2046 H 1 UNK 0.0445 17 H1 -4.2872 -2.4770 2.5488 H 1 UNK 0.0445 18 H2 2.9366 1.6144 -0.6607 H 1 UNK 0.1029 19 H3 -1.3248 -0.5947 -1.6210 H 1 UNK 0.0658 20 H4 -2.9519 0.8019 2.0062 H 1 UNK 0.0637 21 H5 -0.8556 1.9345 2.5583 H 1 UNK 0.0639 22 H6 2.9688 2.8469 1.5149 H 1 UNK 0.0456 23 H7 1.9647 2.0658 2.7126 H 1 UNK 0.0456 24 H8 1.3990 3.5079 1.9043 H 1 UNK 0.0456 25 H9 -5.2290 -1.5470 0.5195 H 1 UNK 0.0475 26 H10 -4.6151 -0.2776 1.5703 H 1 UNK 0.0475 27 H11 -3.1988 -0.3648 -2.1576 H 1 UNK 0.0428 28 H12 -4.8677 -0.2737 -1.6483 H 1 UNK 0.0428 29 H13 -4.0578 -1.8205 -1.7149 H 1 UNK 0.0428 @BOND 1 15 13 1 2 6 5 ar 3 6 7 ar 4 8 5 ar 5 8 9 ar 6 5 4 ar 7 7 3 ar 8 13 9 1 9 13 14 1 10 9 10 ar 11 3 4 ar 12 3 12 1 13 4 11 ar 14 1 2 1 15 14 2 1 16 10 11 ar 17 2 16 1 18 2 17 1 19 7 18 1 20 8 19 1 21 10 20 1 22 11 21 1 23 12 22 1 24 12 23 1 25 12 24 1 26 14 25 1 27 14 26 1 28 15 27 1 29 15 28 1 30 15 29 1 @MOLECULE FDBF03577 32 33 0 0 0 SMALL GASTEIGER @ATOM 1 N 1.3640 1.7920 0.7560 N.ar 1 UNK -0.3306 2 C 0.0860 1.2940 0.7620 C.ar 1 UNK 0.0687 3 C1 -0.0160 0.5860 -0.4320 C.ar 1 UNK 0.0910 4 N1 1.1620 0.6500 -1.1400 N.ar 1 UNK -0.2322 5 C2 1.9660 1.3800 -0.4000 C.ar 1 UNK 0.1103 6 C3 -1.2230 -0.0620 -0.7430 C.ar 1 UNK -0.0132 7 C4 -2.2850 0.0310 0.1650 C.ar 1 UNK 0.0313 8 C5 -2.1530 0.7500 1.3550 C.ar 1 UNK -0.0386 9 C6 -0.9590 1.4010 1.6810 C.ar 1 UNK -0.0343 10 C7 1.9630 2.6060 1.7890 C.3 1 UNK 0.0135 11 N2 -3.5080 -0.6140 -0.1290 N.pl3 1 UNK -0.3360 12 C8 3.3600 1.7400 -0.7320 C.3 1 UNK 0.0028 13 C9 4.3790 0.7050 -0.2040 C.3 1 UNK -0.0584 14 C10 -4.3520 -1.1020 0.9410 C.3 1 UNK 0.0004 15 C11 -3.9360 -0.7790 -1.5020 C.3 1 UNK 0.0004 16 H -1.3248 -0.5947 -1.6210 H 1 UNK 0.0658 17 H1 -2.9519 0.8019 2.0062 H 1 UNK 0.0637 18 H2 -0.8556 1.9345 2.5583 H 1 UNK 0.0639 19 H3 2.9688 2.8469 1.5149 H 1 UNK 0.0456 20 H4 1.9647 2.0658 2.7126 H 1 UNK 0.0456 21 H5 1.3990 3.5079 1.9043 H 1 UNK 0.0456 22 H6 3.5815 2.6924 -0.2975 H 1 UNK 0.0340 23 H7 3.4446 1.7655 -1.7983 H 1 UNK 0.0340 24 H8 4.3179 0.6567 0.8632 H 1 UNK 0.0234 25 H9 5.3670 0.9983 -0.4918 H 1 UNK 0.0234 26 H10 4.1576 -0.2566 -0.6178 H 1 UNK 0.0234 27 H11 -5.2271 -1.5566 0.5259 H 1 UNK 0.0428 28 H12 -4.6386 -0.2852 1.5700 H 1 UNK 0.0428 29 H13 -3.8141 -1.8249 1.5181 H 1 UNK 0.0428 30 H14 -3.1988 -0.3648 -2.1576 H 1 UNK 0.0428 31 H15 -4.8677 -0.2737 -1.6483 H 1 UNK 0.0428 32 H16 -4.0578 -1.8205 -1.7149 H 1 UNK 0.0428 @BOND 1 15 11 1 2 4 3 ar 3 4 5 ar 4 6 3 ar 5 6 7 ar 6 12 5 1 7 12 13 1 8 3 2 ar 9 5 1 ar 10 11 7 1 11 11 14 1 12 7 8 ar 13 1 2 ar 14 1 10 1 15 2 9 ar 16 8 9 ar 17 6 16 1 18 8 17 1 19 9 18 1 20 10 19 1 21 10 20 1 22 10 21 1 23 12 22 1 24 12 23 1 25 13 24 1 26 13 25 1 27 13 26 1 28 14 27 1 29 14 28 1 30 14 29 1 31 15 30 1 32 15 31 1 33 15 32 1 @MOLECULE FDBF03578 32 33 0 0 0 SMALL GASTEIGER @ATOM 1 Cl -3.1370 -3.5460 0.8020 Cl 1 UNK -0.1238 2 C -3.6230 -2.1390 1.7810 C.3 1 UNK 0.0383 3 N 1.3640 1.7920 0.7560 N.ar 1 UNK -0.3308 4 C1 0.0860 1.2940 0.7620 C.ar 1 UNK 0.0687 5 C2 -0.0160 0.5860 -0.4320 C.ar 1 UNK 0.0910 6 N1 1.1620 0.6500 -1.1400 N.ar 1 UNK -0.2325 7 C3 1.9660 1.3800 -0.4000 C.ar 1 UNK 0.1074 8 C4 -1.2230 -0.0620 -0.7430 C.ar 1 UNK -0.0132 9 C5 -2.2850 0.0310 0.1650 C.ar 1 UNK 0.0316 10 C6 -2.1530 0.7500 1.3550 C.ar 1 UNK -0.0386 11 C7 -0.9590 1.4010 1.6810 C.ar 1 UNK -0.0343 12 C8 1.9630 2.6060 1.7890 C.3 1 UNK 0.0135 13 N2 -3.5080 -0.6140 -0.1290 N.pl3 1 UNK -0.3318 14 C9 3.3600 1.7400 -0.7320 C.3 1 UNK -0.0063 15 C10 -4.3520 -1.1020 0.9410 C.3 1 UNK 0.0253 16 C11 -3.9360 -0.7790 -1.5020 C.3 1 UNK 0.0007 17 H -2.7484 -1.6912 2.2046 H 1 UNK 0.0445 18 H1 -4.2872 -2.4770 2.5488 H 1 UNK 0.0445 19 H2 -1.3248 -0.5947 -1.6210 H 1 UNK 0.0658 20 H3 -2.9519 0.8019 2.0062 H 1 UNK 0.0637 21 H4 -0.8556 1.9345 2.5583 H 1 UNK 0.0639 22 H5 2.9688 2.8469 1.5149 H 1 UNK 0.0456 23 H6 1.9647 2.0658 2.7126 H 1 UNK 0.0456 24 H7 1.3990 3.5079 1.9043 H 1 UNK 0.0456 25 H8 3.6231 1.3133 -1.6773 H 1 UNK 0.0307 26 H9 4.0157 1.3625 0.0246 H 1 UNK 0.0307 27 H10 3.4507 2.8049 -0.7837 H 1 UNK 0.0307 28 H11 -5.2290 -1.5470 0.5195 H 1 UNK 0.0475 29 H12 -4.6151 -0.2776 1.5703 H 1 UNK 0.0475 30 H13 -3.1988 -0.3648 -2.1576 H 1 UNK 0.0428 31 H14 -4.8677 -0.2737 -1.6483 H 1 UNK 0.0428 32 H15 -4.0578 -1.8205 -1.7149 H 1 UNK 0.0428 @BOND 1 16 13 1 2 6 5 ar 3 6 7 ar 4 8 5 ar 5 8 9 ar 6 14 7 1 7 5 4 ar 8 7 3 ar 9 13 9 1 10 13 15 1 11 9 10 ar 12 3 4 ar 13 3 12 1 14 4 11 ar 15 1 2 1 16 15 2 1 17 10 11 ar 18 2 17 1 19 2 18 1 20 8 19 1 21 10 20 1 22 11 21 1 23 12 22 1 24 12 23 1 25 12 24 1 26 14 25 1 27 14 26 1 28 14 27 1 29 15 28 1 30 15 29 1 31 16 30 1 32 16 31 1 33 16 32 1 @MOLECULE FDBF03579 27 29 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.3 1 UNK 0.0678 3 C1 -0.9870 0.1810 0.1660 C.3 1 UNK 0.0717 4 N -1.9640 1.2040 0.3340 N.4 1 UNK -0.3416 5 C2 -3.3060 0.8890 0.2310 C.3 1 UNK 0.0180 6 C3 -3.8050 -0.3270 -0.0220 C.3 1 UNK 0.0607 7 C4 -2.8530 -1.4510 -0.2110 C.2 1 UNK 0.1983 8 O -3.2460 -2.5870 -0.4450 O.2 1 UNK -0.2865 9 C5 -1.4030 -1.1400 -0.1040 C.3 1 UNK 0.0500 10 C6 -0.4710 -2.1710 -0.2760 C.3 1 UNK -0.0135 11 C7 0.8900 -1.8970 -0.1790 C.3 1 UNK 0.1256 12 F 1.7750 -2.8900 -0.3460 F 1 UNK -0.2054 13 C8 1.3210 -0.6000 0.0870 C.3 1 UNK -0.0061 14 O1 -5.6040 -1.7260 0.2990 O.co2 1 UNK -0.5445 15 C9 -5.2590 -0.4820 -0.0970 C.2 1 UNK 0.0767 16 O2 -6.0290 0.3890 -0.4620 O.co2 1 UNK -0.5445 17 C10 -1.7020 2.6340 0.6210 C.3 1 UNK 0.0347 18 C11 -2.7010 3.6800 0.2580 C.3 1 UNK -0.0302 19 C12 -1.4010 3.5890 -0.4850 C.3 1 UNK -0.0302 20 H -3.9818 1.6581 0.3604 H 1 UNK 0.0817 21 H1 -0.7926 -3.1314 -0.4742 H 1 UNK 0.0654 22 H2 2.3306 -0.3984 0.1582 H 1 UNK 0.0661 23 H3 -1.2074 2.3452 1.5248 H 1 UNK 0.0528 24 H4 -3.6145 3.4031 -0.2254 H 1 UNK 0.0286 25 H5 -3.2171 4.4517 0.7899 H 1 UNK 0.0286 26 H6 -0.6544 4.3439 -0.3524 H 1 UNK 0.0286 27 H7 -1.1209 3.4937 -1.5133 H 1 UNK 0.0286 @BOND 1 19 18 1 2 19 17 1 3 16 15 ar 4 8 7 2 5 12 11 1 6 10 11 1 7 10 9 1 8 7 9 1 9 7 6 1 10 11 13 1 11 9 3 1 12 15 6 1 13 15 14 ar 14 6 5 1 15 13 2 1 16 3 2 1 17 3 4 1 18 5 4 1 19 2 1 1 20 18 17 1 21 4 17 1 22 5 20 1 23 10 21 1 24 13 22 1 25 17 23 1 26 18 24 1 27 18 25 1 28 19 26 1 29 19 27 1 @MOLECULE FDBF03581 15 14 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.3190 -0.8140 -0.3770 C.3 1 UNK -0.0288 2 C1 5.5980 -1.0920 0.4130 C.3 1 UNK -0.0592 3 C2 4.1180 0.6900 -0.5630 C.3 1 UNK -0.0592 4 C3 2.3450 -2.3600 -0.2070 C.2 1 UNK -0.1024 5 C4 3.1300 -1.4140 0.3300 C.2 1 UNK -0.0885 6 H 4.4122 -1.2656 -1.3426 H 1 UNK 0.0338 7 H1 5.5220 -0.6468 1.3830 H 1 UNK 0.0235 8 H2 6.4356 -0.6751 -0.1061 H 1 UNK 0.0235 9 H3 5.7316 -2.1487 0.5151 H 1 UNK 0.0235 10 H4 4.0227 1.1582 0.3944 H 1 UNK 0.0235 11 H5 3.2302 0.8632 -1.1346 H 1 UNK 0.0235 12 H6 4.9603 1.1013 -1.0789 H 1 UNK 0.0235 13 H7 1.5446 -2.7314 0.3283 H 1 UNK 0.0532 14 H8 2.5415 -2.7164 -1.1554 H 1 UNK 0.0532 15 H9 2.9077 -1.0781 1.2801 H 1 UNK 0.0569 @BOND 1 3 1 1 2 1 5 1 3 1 2 1 4 4 5 2 5 1 6 1 6 2 7 1 7 2 8 1 8 2 9 1 9 3 10 1 10 3 11 1 11 3 12 1 12 4 13 1 13 4 14 1 14 5 15 1 @MOLECULE FDBF03582 20 20 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.1880 2.8330 -1.6630 O.3 1 UNK -0.4915 2 C -0.5190 2.4570 -2.8430 C.3 1 UNK 0.0790 3 C1 -3.3110 0.4300 0.7660 C.3 1 UNK -0.0396 4 C2 -2.0470 1.2410 0.7530 C.ar 1 UNK -0.0468 5 C3 -1.5050 1.6680 -0.4600 C.ar 1 UNK -0.0134 6 C4 -0.3320 2.4220 -0.4720 C.ar 1 UNK 0.1615 7 C5 0.3000 2.7490 0.7280 C.ar 1 UNK 0.1585 8 C6 -0.2410 2.3220 1.9400 C.ar 1 UNK -0.0163 9 C7 -1.4150 1.5680 1.9530 C.ar 1 UNK -0.0552 10 O1 1.4470 3.4840 0.7290 O.3 1 UNK -0.5033 11 H -0.0087 2.8401 -3.7019 H 1 UNK 0.0660 12 H1 -1.5101 2.8589 -2.8083 H 1 UNK 0.0660 13 H2 -0.5687 1.3899 -2.9042 H 1 UNK 0.0660 14 H3 -3.6483 0.2791 -0.2382 H 1 UNK 0.0278 15 H4 -4.0633 0.9510 1.3205 H 1 UNK 0.0278 16 H5 -3.1219 -0.5179 1.2249 H 1 UNK 0.0278 17 H6 -1.9721 1.4259 -1.3478 H 1 UNK 0.0658 18 H7 0.2269 2.5636 2.8275 H 1 UNK 0.0655 19 H8 -1.8157 1.2523 2.8501 H 1 UNK 0.0621 20 H9 1.8176 3.7751 -0.0809 H 1 UNK 0.2923 @BOND 1 2 1 1 2 1 6 1 3 6 5 ar 4 6 7 ar 5 5 4 ar 6 7 10 1 7 7 8 ar 8 4 3 1 9 4 9 ar 10 8 9 ar 11 2 11 1 12 2 12 1 13 2 13 1 14 3 14 1 15 3 15 1 16 3 16 1 17 5 17 1 18 8 18 1 19 9 19 1 20 10 20 1 @MOLECULE FDBF03583 23 23 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.6680 -3.1600 -0.2970 C.3 1 UNK 0.0122 2 O -3.0720 -1.1980 -1.6180 O.2 1 UNK -0.2761 3 C1 -2.9470 -1.6830 -0.4950 C.2 1 UNK 0.2102 4 N -3.0430 -0.9880 0.6980 N.am 1 UNK -0.3114 5 C2 -3.3110 0.4300 0.7660 C.3 1 UNK 0.0368 6 C3 -2.0470 1.2410 0.7530 C.ar 1 UNK -0.0301 7 C4 -1.5050 1.6680 -0.4600 C.ar 1 UNK -0.0536 8 C5 -0.3320 2.4220 -0.4720 C.ar 1 UNK -0.0199 9 C6 0.3000 2.7490 0.7280 C.ar 1 UNK 0.1169 10 C7 -0.2410 2.3220 1.9400 C.ar 1 UNK -0.0199 11 C8 -1.4150 1.5680 1.9530 C.ar 1 UNK -0.0536 12 O1 1.4470 3.4840 0.7290 O.3 1 UNK -0.5068 13 H -2.6049 -3.6420 -1.2502 H 1 UNK 0.0322 14 H1 -3.4598 -3.5993 0.2730 H 1 UNK 0.0322 15 H2 -1.7424 -3.2812 0.2259 H 1 UNK 0.0322 16 H3 -2.9230 -1.4834 1.5402 H 1 UNK 0.1490 17 H4 -3.8459 0.6379 1.6691 H 1 UNK 0.0512 18 H5 -3.8866 0.6999 -0.0946 H 1 UNK 0.0512 19 H6 -1.9721 1.4259 -1.3478 H 1 UNK 0.0622 20 H7 0.0687 2.7382 -1.3689 H 1 UNK 0.0654 21 H8 0.2269 2.5636 2.8275 H 1 UNK 0.0654 22 H9 -1.8157 1.2523 2.8501 H 1 UNK 0.0622 23 H10 1.8176 3.7751 -0.0809 H 1 UNK 0.2921 @BOND 1 2 3 2 2 3 1 1 3 3 4 am 4 8 7 ar 5 8 9 ar 6 7 6 ar 7 4 5 1 8 9 12 1 9 9 10 ar 10 6 5 1 11 6 11 ar 12 10 11 ar 13 1 13 1 14 1 14 1 15 1 15 1 16 4 16 1 17 5 17 1 18 5 18 1 19 7 19 1 20 8 20 1 21 10 21 1 22 11 22 1 23 12 23 1 @MOLECULE FDBF03584 21 20 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.3190 -0.8140 -0.3770 C.3 1 UNK -0.0286 2 C1 5.5980 -1.0920 0.4130 C.3 1 UNK -0.0592 3 C2 4.1180 0.6900 -0.5630 C.3 1 UNK -0.0592 4 C3 2.3450 -2.3600 -0.2070 C.2 1 UNK -0.0879 5 C4 3.1300 -1.4140 0.3300 C.2 1 UNK -0.0854 6 C5 1.1650 -2.9640 0.4990 C.3 1 UNK -0.0376 7 C6 -0.1530 -2.7810 -0.2620 C.3 1 UNK -0.0618 8 H 4.4122 -1.2656 -1.3426 H 1 UNK 0.0338 9 H1 5.5220 -0.6468 1.3830 H 1 UNK 0.0235 10 H2 6.4356 -0.6751 -0.1061 H 1 UNK 0.0235 11 H3 5.7316 -2.1487 0.5151 H 1 UNK 0.0235 12 H4 4.0227 1.1582 0.3944 H 1 UNK 0.0235 13 H5 3.2302 0.8632 -1.1346 H 1 UNK 0.0235 14 H6 4.9603 1.1013 -1.0789 H 1 UNK 0.0235 15 H7 2.5644 -2.6916 -1.1593 H 1 UNK 0.0569 16 H8 2.9077 -1.0781 1.2801 H 1 UNK 0.0572 17 H9 1.3431 -4.0117 0.6236 H 1 UNK 0.0305 18 H10 1.0632 -2.4591 1.4369 H 1 UNK 0.0305 19 H11 -0.0893 -3.2744 -1.2093 H 1 UNK 0.0233 20 H12 -0.3348 -1.7377 -0.4147 H 1 UNK 0.0233 21 H13 -0.9549 -3.2032 0.3069 H 1 UNK 0.0233 @BOND 1 3 1 1 2 1 5 1 3 1 2 1 4 7 6 1 5 4 5 2 6 4 6 1 7 1 8 1 8 2 9 1 9 2 10 1 10 2 11 1 11 3 12 1 12 3 13 1 13 3 14 1 14 4 15 1 15 5 16 1 16 6 17 1 17 6 18 1 18 7 19 1 19 7 20 1 20 7 21 1 @MOLECULE FDBF03585 24 24 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.1880 2.8330 -1.6630 O.3 1 UNK -0.4914 2 C -0.5190 2.4570 -2.8430 C.3 1 UNK 0.0790 3 O1 -3.0720 -1.1980 -1.6180 O.2 1 UNK -0.2795 4 C1 -2.9470 -1.6830 -0.4950 C.2 1 UNK 0.2002 5 N -3.0430 -0.9880 0.6980 N.am 1 UNK -0.3138 6 C2 -3.3110 0.4300 0.7660 C.3 1 UNK 0.0367 7 C3 -2.0470 1.2410 0.7530 C.ar 1 UNK -0.0267 8 C4 -1.5050 1.6680 -0.4600 C.ar 1 UNK -0.0116 9 C5 -0.3320 2.4220 -0.4720 C.ar 1 UNK 0.1616 10 C6 0.3000 2.7490 0.7280 C.ar 1 UNK 0.1585 11 C7 -0.2410 2.3220 1.9400 C.ar 1 UNK -0.0162 12 C8 -1.4150 1.5680 1.9530 C.ar 1 UNK -0.0534 13 O2 1.4470 3.4840 0.7290 O.3 1 UNK -0.5033 14 H -0.0087 2.8401 -3.7019 H 1 UNK 0.0660 15 H1 -1.5101 2.8589 -2.8083 H 1 UNK 0.0660 16 H2 -0.5687 1.3899 -2.9042 H 1 UNK 0.0660 17 H3 -2.7539 -2.6951 -0.4371 H 1 UNK 0.1251 18 H4 -2.9230 -1.4834 1.5402 H 1 UNK 0.1488 19 H5 -3.8459 0.6379 1.6691 H 1 UNK 0.0511 20 H6 -3.8866 0.6999 -0.0946 H 1 UNK 0.0511 21 H7 -1.9721 1.4259 -1.3478 H 1 UNK 0.0658 22 H8 0.2269 2.5636 2.8275 H 1 UNK 0.0655 23 H9 -1.8157 1.2523 2.8501 H 1 UNK 0.0622 24 H10 1.8176 3.7751 -0.0809 H 1 UNK 0.2923 @BOND 1 2 1 1 2 1 9 1 3 3 4 2 4 4 5 am 5 9 8 ar 6 9 10 ar 7 8 7 ar 8 5 6 1 9 10 13 1 10 10 11 ar 11 7 6 1 12 7 12 ar 13 11 12 ar 14 2 14 1 15 2 15 1 16 2 16 1 17 4 17 1 18 5 18 1 19 6 19 1 20 6 20 1 21 8 21 1 22 11 22 1 23 12 23 1 24 13 24 1 @MOLECULE FDBF03586 27 27 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.3110 0.4300 0.7660 C.3 1 UNK 0.0369 2 C1 -2.0470 1.2410 0.7530 C.ar 1 UNK -0.0266 3 C2 -1.5050 1.6680 -0.4600 C.ar 1 UNK -0.0116 4 C3 -0.3320 2.4220 -0.4720 C.ar 1 UNK 0.1616 5 C4 0.3000 2.7490 0.7280 C.ar 1 UNK 0.1585 6 C5 -0.2410 2.3220 1.9400 C.ar 1 UNK -0.0162 7 C6 -1.4150 1.5680 1.9530 C.ar 1 UNK -0.0534 8 O 1.4470 3.4840 0.7290 O.3 1 UNK -0.5033 9 C7 -2.6680 -3.1600 -0.2970 C.3 1 UNK 0.0122 10 O1 -3.0720 -1.1980 -1.6180 O.2 1 UNK -0.2761 11 C8 -2.9470 -1.6830 -0.4950 C.2 1 UNK 0.2102 12 N -3.0430 -0.9880 0.6980 N.am 1 UNK -0.3114 13 O2 0.1880 2.8330 -1.6630 O.3 1 UNK -0.4914 14 C9 -0.5190 2.4570 -2.8430 C.3 1 UNK 0.0790 15 H -3.8459 0.6379 1.6691 H 1 UNK 0.0512 16 H1 -3.8866 0.6999 -0.0946 H 1 UNK 0.0512 17 H2 -1.9721 1.4259 -1.3478 H 1 UNK 0.0658 18 H3 0.2269 2.5636 2.8275 H 1 UNK 0.0655 19 H4 -1.8157 1.2523 2.8501 H 1 UNK 0.0622 20 H5 1.8176 3.7751 -0.0809 H 1 UNK 0.2923 21 H6 -2.6049 -3.6420 -1.2502 H 1 UNK 0.0322 22 H7 -3.4598 -3.5993 0.2730 H 1 UNK 0.0322 23 H8 -1.7424 -3.2812 0.2259 H 1 UNK 0.0322 24 H9 -2.9230 -1.4834 1.5402 H 1 UNK 0.1490 25 H10 -0.0087 2.8401 -3.7019 H 1 UNK 0.0660 26 H11 -1.5101 2.8589 -2.8083 H 1 UNK 0.0660 27 H12 -0.5687 1.3899 -2.9042 H 1 UNK 0.0660 @BOND 1 14 13 1 2 13 4 1 3 10 11 2 4 11 9 1 5 11 12 am 6 4 3 ar 7 4 5 ar 8 3 2 ar 9 12 1 1 10 5 8 1 11 5 6 ar 12 2 1 1 13 2 7 ar 14 6 7 ar 15 1 15 1 16 1 16 1 17 3 17 1 18 6 18 1 19 7 19 1 20 8 20 1 21 9 21 1 22 9 22 1 23 9 23 1 24 12 24 1 25 14 25 1 26 14 26 1 27 14 27 1 @MOLECULE FDBF03587 26 26 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.3110 0.4300 0.7660 C.3 1 UNK 0.0368 2 C1 -2.0470 1.2410 0.7530 C.ar 1 UNK -0.0301 3 C2 -1.5050 1.6680 -0.4600 C.ar 1 UNK -0.0536 4 C3 -0.3320 2.4220 -0.4720 C.ar 1 UNK -0.0199 5 C4 0.3000 2.7490 0.7280 C.ar 1 UNK 0.1169 6 C5 -0.2410 2.3220 1.9400 C.ar 1 UNK -0.0199 7 C6 -1.4150 1.5680 1.9530 C.ar 1 UNK -0.0536 8 O 1.4470 3.4840 0.7290 O.3 1 UNK -0.5068 9 C7 -2.6680 -3.1600 -0.2970 C.3 1 UNK 0.0211 10 C8 -1.3570 -3.4140 0.4470 C.3 1 UNK -0.0570 11 O1 -3.0720 -1.1980 -1.6180 O.2 1 UNK -0.2758 12 C9 -2.9470 -1.6830 -0.4950 C.2 1 UNK 0.2130 13 N -3.0430 -0.9880 0.6980 N.am 1 UNK -0.3112 14 H -3.8459 0.6379 1.6691 H 1 UNK 0.0512 15 H1 -3.8866 0.6999 -0.0946 H 1 UNK 0.0512 16 H2 -1.9721 1.4259 -1.3478 H 1 UNK 0.0622 17 H3 0.0687 2.7382 -1.3689 H 1 UNK 0.0654 18 H4 0.2269 2.5636 2.8275 H 1 UNK 0.0654 19 H5 -1.8157 1.2523 2.8501 H 1 UNK 0.0622 20 H6 1.8176 3.7751 -0.0809 H 1 UNK 0.2921 21 H7 -2.6147 -3.6307 -1.2564 H 1 UNK 0.0356 22 H8 -3.4617 -3.5639 0.2961 H 1 UNK 0.0356 23 H9 -0.5415 -3.0201 -0.1228 H 1 UNK 0.0234 24 H10 -1.2219 -4.4668 0.5824 H 1 UNK 0.0234 25 H11 -1.3900 -2.9329 1.4022 H 1 UNK 0.0234 26 H12 -2.9230 -1.4834 1.5402 H 1 UNK 0.1490 @BOND 1 11 12 2 2 12 9 1 3 12 13 am 4 4 3 ar 5 4 5 ar 6 3 2 ar 7 9 10 1 8 13 1 1 9 5 8 1 10 5 6 ar 11 2 1 1 12 2 7 ar 13 6 7 ar 14 1 14 1 15 1 15 1 16 3 16 1 17 4 17 1 18 6 18 1 19 7 19 1 20 8 20 1 21 9 21 1 22 9 22 1 23 10 23 1 24 10 24 1 25 10 25 1 26 13 26 1 @MOLECULE FDBF03588 10 9 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.3320 0.7290 0.2670 C.3 1 UNK 0.0529 2 O 2.4760 0.0940 -0.2930 O.3 1 UNK -0.3942 3 S 0.0760 -1.7130 0.2230 S.3 1 UNK -0.1760 4 C1 0.0530 0.0610 -0.2480 C.3 1 UNK 0.0139 5 H 1.3286 1.7619 -0.0121 H 1 UNK 0.0565 6 H1 1.3687 0.6395 1.3326 H 1 UNK 0.0565 7 H2 2.4484 0.1719 -1.2595 H 1 UNK 0.2094 8 H3 -1.0556 -2.3168 -0.2293 H 1 UNK 0.1017 9 H4 -0.8008 0.5369 0.1872 H 1 UNK 0.0396 10 H5 0.0004 0.1522 -1.3128 H 1 UNK 0.0396 @BOND 1 2 1 1 2 4 3 1 3 4 1 1 4 1 5 1 5 1 6 1 6 2 7 1 7 3 8 1 8 4 9 1 9 4 10 1 @MOLECULE FDBF03589 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.1870 3.8520 -0.0180 C.3 1 UNK 0.0276 2 N 0.3160 4.6550 -0.8580 N.2 1 UNK -0.3025 3 C1 0.4170 5.9610 -0.8930 C.2 1 UNK -0.0147 4 H 0.9412 2.8173 -0.1357 H 1 UNK 0.0472 5 H1 1.0561 4.1355 1.0054 H 1 UNK 0.0472 6 H2 2.2054 4.0115 -0.3048 H 1 UNK 0.0472 7 H3 -0.2129 6.5112 -1.4976 H 1 UNK 0.0740 8 H4 1.1264 6.4393 -0.3160 H 1 UNK 0.0740 @BOND 1 1 2 1 2 2 3 2 3 1 4 1 4 1 5 1 5 1 6 1 6 3 7 1 7 3 8 1 @MOLECULE FDBF03591 25 25 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.8240 1.1890 0.1900 C.3 1 UNK -0.0152 2 C1 1.8140 1.7600 1.2140 C.3 1 UNK -0.0479 3 C2 2.0210 3.2610 1.0230 C.3 1 UNK -0.0527 4 C3 2.4480 3.5930 -0.4040 C.3 1 UNK -0.0530 5 C4 1.4700 3.0280 -1.4290 C.3 1 UNK -0.0527 6 C5 1.2620 1.5270 -1.2420 C.3 1 UNK -0.0479 7 C6 0.6750 -0.3210 0.3670 C.3 1 UNK 0.0553 8 O 0.2510 -0.5370 1.7200 O.3 1 UNK -0.3918 9 C7 -0.3930 -0.9260 -0.5730 C.3 1 UNK -0.0387 10 H -0.1298 1.6427 0.3613 H 1 UNK 0.0326 11 H1 2.7549 1.2630 1.1012 H 1 UNK 0.0269 12 H2 1.4111 1.6006 2.1924 H 1 UNK 0.0269 13 H3 1.1035 3.7680 1.2376 H 1 UNK 0.0265 14 H4 2.7978 3.5785 1.6868 H 1 UNK 0.0265 15 H5 2.4913 4.6564 -0.5149 H 1 UNK 0.0265 16 H6 3.4069 3.1511 -0.5776 H 1 UNK 0.0265 17 H7 0.5285 3.5248 -1.3208 H 1 UNK 0.0265 18 H8 1.8784 3.1896 -2.4047 H 1 UNK 0.0265 19 H9 2.1809 1.0207 -1.4523 H 1 UNK 0.0269 20 H10 0.4887 1.2113 -1.9108 H 1 UNK 0.0269 21 H11 1.6087 -0.7900 0.1365 H 1 UNK 0.0593 22 H12 -0.5970 -0.0900 1.8684 H 1 UNK 0.2098 23 H13 -1.3429 -0.4777 -0.3689 H 1 UNK 0.0255 24 H14 -0.4545 -1.9818 -0.4102 H 1 UNK 0.0255 25 H15 -0.1207 -0.7373 -1.5904 H 1 UNK 0.0255 @BOND 1 5 6 1 2 5 4 1 3 6 1 1 4 9 7 1 5 4 3 1 6 1 7 1 7 1 2 1 8 7 8 1 9 3 2 1 10 1 10 1 11 2 11 1 12 2 12 1 13 3 13 1 14 3 14 1 15 4 15 1 16 4 16 1 17 5 17 1 18 5 18 1 19 6 19 1 20 6 20 1 21 7 21 1 22 8 22 1 23 9 23 1 24 9 24 1 25 9 25 1 @MOLECULE FDBF03593 21 22 0 0 0 SMALL GASTEIGER @ATOM 1 N -2.0990 -2.3920 0.5740 N.pl3 1 UNK -0.3430 2 C -2.2070 -2.3430 -0.9040 C.3 1 UNK 0.0157 3 C1 -1.0020 -1.5960 -1.5310 C.3 1 UNK -0.0015 4 C2 -0.5480 -0.5990 -0.4510 C.ar 1 UNK -0.0222 5 C3 -1.3260 -1.2430 1.0690 C.ar 1 UNK 0.0307 6 C4 -2.1930 -0.0990 2.2280 C.ar 1 UNK -0.0406 7 C5 -2.2690 1.7170 1.8500 C.ar 1 UNK -0.0600 8 C6 -1.5300 2.3570 0.2850 C.ar 1 UNK -0.0614 9 C7 -0.6590 1.1930 -0.8680 C.ar 1 UNK -0.0565 10 C8 0.1480 -2.5890 -1.8150 C.3 1 UNK -0.0569 11 H -2.4894 -3.0941 1.1432 H 1 UNK 0.1461 12 H1 -2.2344 -3.3425 -1.2850 H 1 UNK 0.0467 13 H2 -3.1023 -1.8161 -1.1605 H 1 UNK 0.0467 14 H3 -1.2636 -1.1202 -2.4530 H 1 UNK 0.0362 15 H4 -2.6348 -0.4678 3.0846 H 1 UNK 0.0636 16 H5 -2.7225 2.3657 2.5122 H 1 UNK 0.0618 17 H6 -1.6009 3.3598 0.0516 H 1 UNK 0.0618 18 H7 -0.2377 1.5481 -1.7406 H 1 UNK 0.0621 19 H8 0.4286 -3.0791 -0.9062 H 1 UNK 0.0236 20 H9 0.9893 -2.0574 -2.2081 H 1 UNK 0.0236 21 H10 -0.1779 -3.3179 -2.5274 H 1 UNK 0.0236 @BOND 1 10 3 1 2 3 2 1 3 3 4 1 4 2 1 1 5 9 4 ar 6 9 8 ar 7 4 5 ar 8 8 7 ar 9 1 5 1 10 5 6 ar 11 7 6 ar 12 1 11 1 13 2 12 1 14 2 13 1 15 3 14 1 16 6 15 1 17 7 16 1 18 8 17 1 19 9 18 1 20 10 19 1 21 10 20 1 22 10 21 1 @MOLECULE FDBF03594 37 38 0 0 0 SMALL GASTEIGER @ATOM 1 C 6.0390 5.8940 0.5230 C.3 1 UNK -0.0360 2 C1 6.4120 6.8140 1.7010 C.3 1 UNK -0.0469 3 C2 6.9820 8.1390 1.1560 C.3 1 UNK -0.0380 4 C3 5.9280 8.8340 0.2680 C.3 1 UNK -0.0382 5 C4 5.5450 7.9120 -0.9050 C.3 1 UNK -0.0497 6 C5 4.9780 6.5890 -0.3550 C.3 1 UNK -0.0498 7 C6 6.5010 10.1560 -0.2790 C.3 1 UNK -0.0500 8 C7 6.8820 11.0810 0.8950 C.3 1 UNK -0.0528 9 C8 7.9290 10.3860 1.7890 C.3 1 UNK -0.0528 10 C9 7.3590 9.0610 2.3330 C.3 1 UNK -0.0499 11 C10 5.4650 4.5730 1.0710 C.3 1 UNK -0.0098 12 C11 5.5510 3.4180 0.0490 C.3 1 UNK -0.0351 13 N 5.2650 3.8740 -1.3250 N.4 1 UNK 0.2185 14 H 6.9103 5.6911 -0.0639 H 1 UNK 0.0303 15 H1 7.1480 6.3327 2.3106 H 1 UNK 0.0271 16 H2 5.5399 7.0147 2.2876 H 1 UNK 0.0271 17 H3 7.8546 7.9350 0.5713 H 1 UNK 0.0304 18 H4 5.0564 9.0406 0.8532 H 1 UNK 0.0303 19 H5 4.8049 8.3931 -1.5098 H 1 UNK 0.0268 20 H6 6.4129 7.7091 -1.4971 H 1 UNK 0.0268 21 H7 4.7159 5.9480 -1.1706 H 1 UNK 0.0268 22 H8 4.1089 6.7938 0.2346 H 1 UNK 0.0268 23 H9 5.7648 10.6382 -0.8876 H 1 UNK 0.0268 24 H10 7.3719 9.9497 -0.8654 H 1 UNK 0.0268 25 H11 6.0087 11.2984 1.4739 H 1 UNK 0.0265 26 H12 7.2942 11.9899 0.5093 H 1 UNK 0.0265 27 H13 8.1780 11.0278 2.6081 H 1 UNK 0.0265 28 H14 8.8054 10.1809 1.2104 H 1 UNK 0.0265 29 H15 8.0959 8.5792 2.9411 H 1 UNK 0.0268 30 H16 6.4874 9.2631 2.9198 H 1 UNK 0.0268 31 H17 6.0151 4.2975 1.9464 H 1 UNK 0.0319 32 H18 4.4303 4.7356 1.2896 H 1 UNK 0.0319 33 H19 6.5373 3.0041 0.0775 H 1 UNK 0.0813 34 H20 4.8167 2.6863 0.3142 H 1 UNK 0.0813 35 H21 5.9536 4.5740 -1.6012 H 1 UNK 0.1994 36 H22 4.3313 4.2832 -1.3600 H 1 UNK 0.1994 37 H23 5.3124 3.0800 -1.9635 H 1 UNK 0.1994 @BOND 1 13 12 1 2 5 6 1 3 5 4 1 4 6 1 1 5 7 4 1 6 7 8 1 7 12 11 1 8 4 3 1 9 1 11 1 10 1 2 1 11 8 9 1 12 3 2 1 13 3 10 1 14 9 10 1 15 1 14 1 16 2 15 1 17 2 16 1 18 3 17 1 19 4 18 1 20 5 19 1 21 5 20 1 22 6 21 1 23 6 22 1 24 7 23 1 25 7 24 1 26 8 25 1 27 8 26 1 28 9 27 1 29 9 28 1 30 10 29 1 31 10 30 1 32 11 31 1 33 11 32 1 34 12 33 1 35 12 34 1 36 13 35 1 37 13 36 1 38 13 37 1 @MOLECULE FDBF03595 21 21 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.7070 0.4270 -0.6580 C.ar 1 UNK -0.0075 2 C1 2.6570 0.5350 0.3260 C.ar 1 UNK -0.0551 3 C2 3.9580 0.8750 -0.0450 C.ar 1 UNK -0.0614 4 C3 4.2650 1.0970 -1.3880 C.ar 1 UNK -0.0617 5 C4 3.2710 0.9770 -2.3590 C.ar 1 UNK -0.0614 6 C5 1.9700 0.6370 -1.9880 C.ar 1 UNK -0.0551 7 O -0.0120 0.5720 1.0580 O.3 1 UNK -0.4590 8 C6 0.0780 1.9280 1.1790 C.2 1 UNK 0.2948 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 0.1250 11 C8 -0.7510 0.6860 -1.2450 C.3 1 UNK -0.0234 12 H 2.4152 0.3689 1.3154 H 1 UNK 0.0621 13 H1 4.6934 0.9624 0.6737 H 1 UNK 0.0618 14 H2 5.2271 1.3499 -1.6626 H 1 UNK 0.0618 15 H3 3.4981 1.1398 -3.3524 H 1 UNK 0.0618 16 H4 1.2245 0.5458 -2.6958 H 1 UNK 0.0621 17 H5 -0.1211 2.3295 2.1086 H 1 UNK 0.1512 18 H6 0.1878 -1.0157 -0.2568 H 1 UNK 0.0782 19 H7 -0.6539 1.7514 -1.2251 H 1 UNK 0.0269 20 H8 -1.7449 0.4131 -0.9577 H 1 UNK 0.0269 21 H9 -0.5547 0.3284 -2.2342 H 1 UNK 0.0269 @BOND 1 5 6 ar 2 5 4 ar 3 6 1 ar 4 4 3 ar 5 11 10 1 6 1 10 1 7 1 2 ar 8 10 7 1 9 3 2 ar 10 9 8 2 11 7 8 1 12 2 12 1 13 3 13 1 14 4 14 1 15 5 15 1 16 6 16 1 17 8 17 1 18 10 18 1 19 11 19 1 20 11 20 1 21 11 21 1 @MOLECULE FDBF03596 17 16 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.0120 0.5720 1.0580 O.3 1 UNK -0.4638 2 C 0.0780 1.9280 1.1790 C.2 1 UNK 0.2945 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 0.0998 5 C2 -0.7510 0.6860 -1.2450 C.3 1 UNK -0.0277 6 C3 0.1110 -1.5210 -0.1660 C.3 1 UNK -0.0188 7 C4 0.3400 -2.2200 -1.5210 C.3 1 UNK -0.0619 8 H -0.1211 2.3295 2.1086 H 1 UNK 0.1512 9 H1 1.2606 0.2831 -0.5863 H 1 UNK 0.0731 10 H2 -1.7470 0.4639 -0.9232 H 1 UNK 0.0265 11 H3 -0.5939 0.2822 -2.2234 H 1 UNK 0.0265 12 H4 -0.6126 1.7467 -1.2704 H 1 UNK 0.0265 13 H5 0.8217 -1.9003 0.5382 H 1 UNK 0.0298 14 H6 -0.8954 -1.7252 0.1346 H 1 UNK 0.0298 15 H7 1.3405 -2.0360 -1.8527 H 1 UNK 0.0231 16 H8 -0.3511 -1.8357 -2.2419 H 1 UNK 0.0231 17 H9 0.1895 -3.2734 -1.4088 H 1 UNK 0.0231 @BOND 1 7 6 1 2 5 4 1 3 4 6 1 4 4 1 1 5 3 2 2 6 1 2 1 7 2 8 1 8 4 9 1 9 5 10 1 10 5 11 1 11 5 12 1 12 6 13 1 13 6 14 1 14 7 15 1 15 7 16 1 16 7 17 1 @MOLECULE FDBF03597 20 19 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.0600 -2.1250 0.9070 C.3 1 UNK -0.0593 2 O -0.0120 0.5720 1.0580 O.3 1 UNK -0.4636 3 C1 0.0780 1.9280 1.1790 C.2 1 UNK 0.2945 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 0.1023 6 C3 -0.7510 0.6860 -1.2450 C.3 1 UNK -0.0275 7 C4 0.1110 -1.5210 -0.1660 C.3 1 UNK -0.0098 8 C5 0.3400 -2.2200 -1.5210 C.3 1 UNK -0.0593 9 H 0.9300 -3.1865 0.9412 H 1 UNK 0.0233 10 H1 0.8285 -1.7064 1.8641 H 1 UNK 0.0233 11 H2 2.0746 -1.8978 0.6543 H 1 UNK 0.0233 12 H3 -0.1211 2.3295 2.1086 H 1 UNK 0.1512 13 H4 1.2606 0.2831 -0.5863 H 1 UNK 0.0733 14 H5 -1.7470 0.4639 -0.9232 H 1 UNK 0.0265 15 H6 -0.5939 0.2822 -2.2234 H 1 UNK 0.0265 16 H7 -0.6126 1.7467 -1.2704 H 1 UNK 0.0265 17 H8 -0.9049 -1.6998 0.1185 H 1 UNK 0.0331 18 H9 1.3497 -2.0617 -1.8378 H 1 UNK 0.0233 19 H10 -0.3302 -1.8140 -2.2496 H 1 UNK 0.0233 20 H11 0.1595 -3.2694 -1.4160 H 1 UNK 0.0233 @BOND 1 8 7 1 2 6 5 1 3 5 7 1 4 5 2 1 5 7 1 1 6 4 3 2 7 2 3 1 8 1 9 1 9 1 10 1 10 1 11 1 11 3 12 1 12 5 13 1 13 6 14 1 14 6 15 1 15 6 16 1 16 7 17 1 17 8 18 1 18 8 19 1 19 8 20 1 @MOLECULE FDBF03598 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 Cl -0.0010 2.5490 0.0010 Cl 1 UNK -0.0835 2 C 0.0000 0.8140 -0.0020 C.ar 1 UNK 0.0410 3 C1 -1.2080 0.1160 -0.0020 C.ar 1 UNK -0.0422 4 C2 -1.2080 -1.2780 -0.0010 C.ar 1 UNK -0.0430 5 C3 0.0000 -1.9760 -0.0000 C.ar 1 UNK 0.0519 6 C4 1.2080 -1.2780 -0.0010 C.ar 1 UNK -0.0430 7 C5 1.2080 0.1160 -0.0020 C.ar 1 UNK -0.0422 8 N -0.0010 -4.5670 0.0000 N.1 1 UNK -0.1909 9 C6 -0.0010 -3.4050 0.0000 C.1 1 UNK 0.0992 10 H -2.1018 0.6318 -0.0027 H 1 UNK 0.0632 11 H1 -2.1018 -1.7938 -0.0010 H 1 UNK 0.0631 12 H2 2.1018 -1.7938 -0.0010 H 1 UNK 0.0631 13 H3 2.1018 0.6318 -0.0027 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 6 ar 7 5 9 1 8 6 7 ar 9 8 9 3 10 3 10 1 11 4 11 1 12 6 12 1 13 7 13 1 @MOLECULE FDBF03599 19 19 0 0 0 SMALL GASTEIGER @ATOM 1 N 0.7970 0.2720 -1.7650 N.pl3 1 UNK -0.3572 2 C 2.2760 -0.6390 -0.0630 C.ar 1 UNK -0.0291 3 C1 1.0020 -0.5330 -0.6200 C.ar 1 UNK 0.0378 4 C2 -0.0350 -1.2220 -0.0330 C.ar 1 UNK 0.0350 5 C3 0.1350 -2.0120 1.0830 C.ar 1 UNK -0.0498 6 C4 1.4100 -2.1180 1.6400 C.ar 1 UNK -0.0607 7 C5 2.4800 -1.4310 1.0670 C.ar 1 UNK -0.0571 8 C6 3.4420 0.0850 -0.6540 C.3 1 UNK -0.0380 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 0.1520 11 H 1.5535 0.7560 -2.1683 H 1 UNK 0.1423 12 H1 -0.1022 0.3482 -2.1586 H 1 UNK 0.1423 13 H2 -0.6645 -2.5152 1.4985 H 1 UNK 0.0625 14 H3 1.5612 -2.7045 2.4756 H 1 UNK 0.0618 15 H4 3.4229 -1.5086 1.4791 H 1 UNK 0.0621 16 H5 3.1197 0.6429 -1.5083 H 1 UNK 0.0278 17 H6 4.1880 -0.6224 -0.9506 H 1 UNK 0.0278 18 H7 3.8532 0.7530 0.0738 H 1 UNK 0.0278 19 H8 -2.0762 -0.4052 -0.2914 H 1 UNK 0.1082 @BOND 1 1 3 1 2 9 10 2 3 8 2 1 4 3 2 ar 5 3 4 ar 6 10 4 1 7 2 7 ar 8 4 5 ar 9 7 6 ar 10 5 6 ar 11 1 11 1 12 1 12 1 13 5 13 1 14 6 14 1 15 7 15 1 16 8 16 1 17 8 17 1 18 8 18 1 19 10 19 1 @MOLECULE FDBF03600 26 27 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.3660 -0.1180 -0.1800 C.ar 1 UNK 0.0223 2 C1 -2.0060 0.8170 0.7900 C.ar 1 UNK -0.0509 3 C2 -2.9210 1.7890 1.1950 C.ar 1 UNK -0.0611 4 C3 -4.1950 1.8270 0.6300 C.ar 1 UNK -0.0617 5 C4 -4.5550 0.8920 -0.3410 C.ar 1 UNK -0.0611 6 C5 -3.6410 -0.0810 -0.7460 C.ar 1 UNK -0.0509 7 N 0.7970 0.2720 -1.7650 N.pl3 1 UNK -0.3574 8 C6 2.2760 -0.6390 -0.0630 C.ar 1 UNK -0.0404 9 C7 1.0020 -0.5330 -0.6200 C.ar 1 UNK 0.0355 10 C8 -0.0350 -1.2220 -0.0330 C.ar 1 UNK 0.0429 11 C9 0.1350 -2.0120 1.0830 C.ar 1 UNK -0.0491 12 C10 1.4100 -2.1180 1.6400 C.ar 1 UNK -0.0610 13 C11 2.4800 -1.4310 1.0670 C.ar 1 UNK -0.0600 14 O -1.7280 -1.9650 -1.4650 O.2 1 UNK -0.2866 15 C12 -1.4130 -1.1320 -0.6030 C.2 1 UNK 0.1949 16 H -1.0629 0.7899 1.2081 H 1 UNK 0.0625 17 H1 -2.6547 2.4804 1.9133 H 1 UNK 0.0618 18 H2 -4.8715 2.5464 0.9299 H 1 UNK 0.0618 19 H3 -5.4978 0.9202 -0.7598 H 1 UNK 0.0618 20 H4 -3.9076 -0.7730 -1.4637 H 1 UNK 0.0625 21 H5 1.5535 0.7560 -2.1683 H 1 UNK 0.1423 22 H6 -0.1022 0.3482 -2.1586 H 1 UNK 0.1423 23 H7 3.0682 -0.1313 -0.4869 H 1 UNK 0.0636 24 H8 -0.6645 -2.5152 1.4985 H 1 UNK 0.0625 25 H9 1.5612 -2.7045 2.4756 H 1 UNK 0.0618 26 H10 3.4229 -1.5086 1.4791 H 1 UNK 0.0618 @BOND 1 7 9 1 2 14 15 2 3 6 5 ar 4 6 1 ar 5 9 8 ar 6 9 10 ar 7 15 1 1 8 15 10 1 9 5 4 ar 10 1 2 ar 11 8 13 ar 12 10 11 ar 13 4 3 ar 14 2 3 ar 15 13 12 ar 16 11 12 ar 17 2 16 1 18 3 17 1 19 4 18 1 20 5 19 1 21 6 20 1 22 7 21 1 23 7 22 1 24 8 23 1 25 11 24 1 26 12 25 1 27 13 26 1 @MOLECULE FDBF03601 14 14 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 0.0565 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 -0.0835 5 C -1.9220 1.2700 0.3170 C.ar 1 UNK 0.0431 6 C1 -1.1600 0.1410 0.0630 C.ar 1 UNK -0.0433 7 C2 -1.7510 -1.0750 -0.2380 C.ar 1 UNK -0.0582 8 C3 -3.1420 -1.1660 -0.2860 C.ar 1 UNK -0.0314 9 C4 -3.9230 -0.0380 -0.0340 C.ar 1 UNK 0.1276 10 C5 -3.3130 1.1800 0.2680 C.ar 1 UNK -0.0131 11 H -0.1308 0.2075 0.0988 H 1 UNK 0.0632 12 H1 -1.1678 -1.9056 -0.4249 H 1 UNK 0.0619 13 H2 -3.5931 -2.0673 -0.5078 H 1 UNK 0.0640 14 H3 -3.8910 2.0142 0.4551 H 1 UNK 0.0655 @BOND 1 1 2 2 2 2 3 2 3 2 9 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 6 11 1 12 7 12 1 13 8 13 1 14 10 14 1 @MOLECULE FDBF03604 21 21 0 0 0 SMALL GASTEIGER @ATOM 1 C 26.2220 -17.6110 -0.1880 C.3 1 UNK 0.0505 2 O 26.7650 -17.5390 1.1370 O.3 1 UNK -0.3741 3 C1 26.2270 -18.5860 1.9550 C.3 1 UNK 0.0841 4 C2 26.6130 -19.9760 1.4050 C.3 1 UNK 0.1068 5 C3 26.1340 -20.1050 -0.0580 C.3 1 UNK 0.0856 6 C4 26.6750 -18.9140 -0.8710 C.3 1 UNK -0.0008 7 O1 25.9980 -20.9770 2.2210 O.3 1 UNK -0.3867 8 C5 26.7650 -18.4280 3.3890 C.3 1 UNK -0.0362 9 O2 26.5940 -21.3190 -0.6690 O.3 1 UNK -0.3891 10 H 25.1535 -17.5914 -0.1349 H 1 UNK 0.0561 11 H1 26.5717 -16.7753 -0.7574 H 1 UNK 0.0561 12 H2 25.1596 -18.5123 1.9501 H 1 UNK 0.0620 13 H3 27.6754 -20.1016 1.4268 H 1 UNK 0.0645 14 H4 25.0641 -20.1167 -0.0507 H 1 UNK 0.0621 15 H5 27.7439 -18.9532 -0.9010 H 1 UNK 0.0313 16 H6 26.2999 -18.9528 -1.8724 H 1 UNK 0.0313 17 H7 25.0349 -20.8633 2.2013 H 1 UNK 0.2100 18 H8 27.8323 -18.5036 3.3799 H 1 UNK 0.0255 19 H9 26.3581 -19.1989 4.0095 H 1 UNK 0.0255 20 H10 26.4785 -17.4717 3.7741 H 1 UNK 0.0255 21 H11 27.5639 -21.3259 -0.6843 H 1 UNK 0.2099 @BOND 1 6 1 1 2 6 5 1 3 9 5 1 4 1 2 1 5 5 4 1 6 2 3 1 7 4 3 1 8 4 7 1 9 3 8 1 10 1 10 1 11 1 11 1 12 3 12 1 13 4 13 1 14 5 14 1 15 6 15 1 16 6 16 1 17 7 17 1 18 8 18 1 19 8 19 1 20 8 20 1 21 9 21 1 @MOLECULE FDBF03605 21 21 0 0 0 SMALL GASTEIGER @ATOM 1 C 16.6380 -5.3530 -1.7180 C.3 1 UNK 0.0847 2 C1 15.2610 -5.2370 -1.0220 C.3 1 UNK 0.0813 3 C2 14.6850 -6.6340 -0.6940 C.3 1 UNK -0.0199 4 C3 15.1050 -7.6590 -1.7650 C.3 1 UNK 0.0006 5 C4 16.6410 -7.6930 -1.9250 C.3 1 UNK 0.1567 6 O 17.2910 -6.5640 -1.3210 O.3 1 UNK -0.3461 7 O1 15.3650 -4.4950 0.1980 O.3 1 UNK -0.3892 8 C5 17.5300 -4.1340 -1.4100 C.3 1 UNK -0.0362 9 O2 17.1540 -8.9040 -1.3590 O.3 1 UNK -0.3670 10 H 16.4730 -5.3758 -2.7750 H 1 UNK 0.0620 11 H1 14.6089 -4.7285 -1.7010 H 1 UNK 0.0619 12 H2 15.0528 -6.9510 0.2595 H 1 UNK 0.0292 13 H3 13.6170 -6.5713 -0.6766 H 1 UNK 0.0292 14 H4 14.7617 -8.6298 -1.4742 H 1 UNK 0.0315 15 H5 14.6707 -7.3730 -2.7001 H 1 UNK 0.0315 16 H6 16.8502 -7.6502 -2.9735 H 1 UNK 0.0907 17 H7 15.9569 -4.9600 0.8098 H 1 UNK 0.2099 18 H8 17.7137 -4.0834 -0.3571 H 1 UNK 0.0255 19 H9 17.0354 -3.2404 -1.7291 H 1 UNK 0.0255 20 H10 18.4600 -4.2321 -1.9300 H 1 UNK 0.0255 21 H11 16.9560 -8.9264 -0.4097 H 1 UNK 0.2125 @BOND 1 5 4 1 2 5 9 1 3 5 6 1 4 4 3 1 5 1 8 1 6 1 6 1 7 1 2 1 8 2 3 1 9 2 7 1 10 1 10 1 11 2 11 1 12 3 12 1 13 3 13 1 14 4 14 1 15 4 15 1 16 5 16 1 17 7 17 1 18 8 18 1 19 8 19 1 20 8 20 1 21 9 21 1 @MOLECULE FDBF03606 11 10 0 0 0 SMALL GASTEIGER @ATOM 1 O 26.7990 -8.2160 1.2260 O.2 1 UNK -0.2953 2 C 27.0250 -9.1630 1.9630 C.2 1 UNK 0.1554 3 C1 26.1520 -10.3890 1.9680 C.3 1 UNK -0.0038 4 C2 28.2020 -9.1660 2.9010 C.3 1 UNK 0.1020 5 O1 27.7620 -9.2800 4.2580 O.3 1 UNK -0.3875 6 H 25.3565 -10.2633 1.2635 H 1 UNK 0.0307 7 H1 25.7428 -10.5315 2.9463 H 1 UNK 0.0307 8 H2 26.7360 -11.2438 1.6977 H 1 UNK 0.0307 9 H3 28.7481 -8.2534 2.7835 H 1 UNK 0.0636 10 H4 28.8271 -10.0028 2.6687 H 1 UNK 0.0636 11 H5 27.1940 -8.5251 4.4782 H 1 UNK 0.2100 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 4 5 1 5 3 6 1 6 3 7 1 7 3 8 1 8 4 9 1 9 4 10 1 10 5 11 1 @MOLECULE FDBF03607 15 14 0 0 0 SMALL GASTEIGER @ATOM 1 O 26.7990 -8.2160 1.2260 O.2 1 UNK -0.2982 2 C 27.0250 -9.1630 1.9630 C.2 1 UNK 0.1511 3 O1 30.3060 -8.0990 3.4810 O.3 1 UNK -0.3891 4 C1 29.1000 -7.9220 2.7320 C.3 1 UNK 0.0849 5 C2 28.3730 -6.6540 3.2220 C.3 1 UNK -0.0361 6 C3 28.2020 -9.1660 2.9010 C.3 1 UNK 0.1354 7 O2 27.7620 -9.2800 4.2580 O.3 1 UNK -0.3820 8 H 26.3946 -9.9798 1.9422 H 1 UNK 0.1055 9 H1 30.7638 -8.8968 3.1730 H 1 UNK 0.2099 10 H2 29.3298 -7.8050 1.6935 H 1 UNK 0.0620 11 H3 28.1367 -6.7571 4.2605 H 1 UNK 0.0255 12 H4 27.4707 -6.5215 2.6624 H 1 UNK 0.0255 13 H5 29.0070 -5.8033 3.0832 H 1 UNK 0.0255 14 H6 28.7966 -10.0190 2.6486 H 1 UNK 0.0696 15 H7 27.2226 -8.5076 4.4890 H 1 UNK 0.2105 @BOND 1 1 2 2 2 2 6 1 3 4 6 1 4 4 5 1 5 4 3 1 6 6 7 1 7 2 8 1 8 3 9 1 9 4 10 1 10 5 11 1 11 5 12 1 12 5 13 1 13 6 14 1 14 7 15 1 @MOLECULE FDBF03608 11 10 0 0 0 SMALL GASTEIGER @ATOM 1 O 26.7990 -8.2160 1.2260 O.2 1 UNK -0.2986 2 C 27.0250 -9.1630 1.9630 C.2 1 UNK 0.1458 3 O1 25.4770 -10.5070 3.2260 O.3 1 UNK -0.3758 4 C1 24.8190 -11.7750 3.3160 C.3 1 UNK 0.0370 5 C2 26.1520 -10.3890 1.9680 C.3 1 UNK 0.1023 6 H 27.8363 -9.1216 2.5995 H 1 UNK 0.1051 7 H1 24.3190 -11.8512 4.2589 H 1 UNK 0.0524 8 H2 25.5423 -12.5590 3.2314 H 1 UNK 0.0524 9 H3 24.1039 -11.8627 2.5249 H 1 UNK 0.0524 10 H4 26.7585 -11.2561 1.8090 H 1 UNK 0.0636 11 H5 25.4254 -10.3050 1.1870 H 1 UNK 0.0636 @BOND 1 1 2 2 2 2 5 1 3 5 3 1 4 3 4 1 5 2 6 1 6 4 7 1 7 4 8 1 8 4 9 1 9 5 10 1 10 5 11 1 @MOLECULE FDBF03609 15 14 0 0 0 SMALL GASTEIGER @ATOM 1 O 26.7990 -8.2160 1.2260 O.2 1 UNK -0.2925 2 C 27.0250 -9.1630 1.9630 C.2 1 UNK 0.1838 3 O1 25.4770 -10.5070 3.2260 O.3 1 UNK -0.3754 4 C1 24.8190 -11.7750 3.3160 C.3 1 UNK 0.0370 5 C2 26.1520 -10.3890 1.9680 C.3 1 UNK 0.1076 6 C3 28.2020 -9.1660 2.9010 C.3 1 UNK 0.1046 7 O2 27.7620 -9.2800 4.2580 O.3 1 UNK -0.3874 8 H 24.3190 -11.8512 4.2589 H 1 UNK 0.0524 9 H1 25.5423 -12.5590 3.2314 H 1 UNK 0.0524 10 H2 24.1039 -11.8627 2.5249 H 1 UNK 0.0524 11 H3 26.7585 -11.2561 1.8090 H 1 UNK 0.0640 12 H4 25.4254 -10.3050 1.1870 H 1 UNK 0.0640 13 H5 28.7481 -8.2534 2.7835 H 1 UNK 0.0637 14 H6 28.8271 -10.0028 2.6687 H 1 UNK 0.0637 15 H7 27.1940 -8.5251 4.4782 H 1 UNK 0.2100 @BOND 1 1 2 2 2 2 5 1 3 2 6 1 4 5 3 1 5 6 7 1 6 3 4 1 7 4 8 1 8 4 9 1 9 4 10 1 10 5 11 1 11 5 12 1 12 6 13 1 13 6 14 1 14 7 15 1 @MOLECULE FDBF03610 18 17 0 0 0 SMALL GASTEIGER @ATOM 1 O 26.7990 -8.2160 1.2260 O.2 1 UNK -0.2949 2 C 27.0250 -9.1630 1.9630 C.2 1 UNK 0.1610 3 O1 30.3060 -8.0990 3.4810 O.3 1 UNK -0.3891 4 C1 29.1000 -7.9220 2.7320 C.3 1 UNK 0.0851 5 C2 28.3730 -6.6540 3.2220 C.3 1 UNK -0.0361 6 C3 26.1520 -10.3890 1.9680 C.3 1 UNK -0.0034 7 C4 28.2020 -9.1660 2.9010 C.3 1 UNK 0.1381 8 O2 27.7620 -9.2800 4.2580 O.3 1 UNK -0.3817 9 H 30.7638 -8.8968 3.1730 H 1 UNK 0.2099 10 H1 29.3298 -7.8050 1.6935 H 1 UNK 0.0621 11 H2 28.1367 -6.7571 4.2605 H 1 UNK 0.0255 12 H3 27.4707 -6.5215 2.6624 H 1 UNK 0.0255 13 H4 29.0070 -5.8033 3.0832 H 1 UNK 0.0255 14 H5 25.3565 -10.2633 1.2635 H 1 UNK 0.0307 15 H6 25.7428 -10.5315 2.9463 H 1 UNK 0.0307 16 H7 26.7360 -11.2438 1.6977 H 1 UNK 0.0307 17 H8 28.7966 -10.0190 2.6486 H 1 UNK 0.0699 18 H9 27.2226 -8.5076 4.4890 H 1 UNK 0.2105 @BOND 1 1 2 2 2 2 6 1 3 2 7 1 4 4 7 1 5 4 5 1 6 4 3 1 7 7 8 1 8 3 9 1 9 4 10 1 10 5 11 1 11 5 12 1 12 5 13 1 13 6 14 1 14 6 15 1 15 6 16 1 16 7 17 1 17 8 18 1 @MOLECULE FDBF03611 24 24 0 0 0 SMALL GASTEIGER @ATOM 1 C 25.9650 -22.4590 -0.0730 C.3 1 UNK 0.0508 2 O 24.5410 -22.3920 -0.2420 O.3 1 UNK -0.3741 3 C1 23.8990 -23.4660 0.4600 C.3 1 UNK 0.0844 4 C2 24.3310 -24.8240 -0.1320 C.3 1 UNK 0.1094 5 C3 25.8650 -24.9700 -0.0460 C.3 1 UNK 0.0935 6 C4 26.5210 -23.7460 -0.7140 C.3 1 UNK 0.0018 7 C5 26.3170 -25.0580 1.4250 C.3 1 UNK -0.0335 8 O1 26.2700 -26.1560 -0.7350 O.3 1 UNK -0.3861 9 O2 23.6920 -25.8970 0.5660 O.3 1 UNK -0.3864 10 C6 22.3730 -23.3070 0.3300 C.3 1 UNK -0.0362 11 H 26.1968 -22.4566 0.9716 H 1 UNK 0.0561 12 H1 26.4119 -21.6119 -0.5501 H 1 UNK 0.0561 13 H2 24.1830 -23.4356 1.4912 H 1 UNK 0.0620 14 H3 24.0347 -24.8633 -1.1594 H 1 UNK 0.0648 15 H4 27.5809 -23.7868 -0.5731 H 1 UNK 0.0316 16 H5 26.3029 -23.7487 -1.7615 H 1 UNK 0.0316 17 H6 26.0158 -24.1722 1.9443 H 1 UNK 0.0258 18 H7 27.3822 -25.1506 1.4659 H 1 UNK 0.0258 19 H8 25.8667 -25.9122 1.8860 H 1 UNK 0.0258 20 H9 25.9872 -26.1043 -1.6614 H 1 UNK 0.2103 21 H10 23.9512 -25.8746 1.5004 H 1 UNK 0.2100 22 H11 22.0979 -23.3385 -0.7035 H 1 UNK 0.0255 23 H12 22.0751 -22.3691 0.7500 H 1 UNK 0.0255 24 H13 21.8856 -24.1030 0.8532 H 1 UNK 0.0255 @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 4 9 1 8 5 6 1 9 5 7 1 10 5 8 1 11 1 11 1 12 1 12 1 13 3 13 1 14 4 14 1 15 6 15 1 16 6 16 1 17 7 17 1 18 7 18 1 19 7 19 1 20 8 20 1 21 9 21 1 22 10 22 1 23 10 23 1 24 10 24 1 @MOLECULE FDBF03612 20 20 0 0 0 SMALL GASTEIGER @ATOM 1 C 16.6380 -5.3530 -1.7180 C.3 1 UNK 0.0817 2 C1 15.2610 -5.2370 -1.0220 C.3 1 UNK 0.0811 3 C2 14.6850 -6.6340 -0.6940 C.3 1 UNK -0.0224 4 C3 15.1050 -7.6590 -1.7650 C.3 1 UNK -0.0270 5 C4 16.6410 -7.6930 -1.9250 C.3 1 UNK 0.0482 6 O 17.2910 -6.5640 -1.3210 O.3 1 UNK -0.3743 7 O1 15.3650 -4.4950 0.1980 O.3 1 UNK -0.3892 8 C5 17.5300 -4.1340 -1.4100 C.3 1 UNK -0.0363 9 H 16.4730 -5.3758 -2.7750 H 1 UNK 0.0619 10 H1 14.6089 -4.7285 -1.7010 H 1 UNK 0.0619 11 H2 13.6171 -6.5756 -0.6629 H 1 UNK 0.0292 12 H3 15.0663 -6.9503 0.2544 H 1 UNK 0.0292 13 H4 14.6614 -7.3894 -2.7007 H 1 UNK 0.0288 14 H5 14.7722 -8.6287 -1.4585 H 1 UNK 0.0288 15 H6 16.8753 -7.7036 -2.9690 H 1 UNK 0.0560 16 H7 16.9962 -8.5716 -1.4282 H 1 UNK 0.0560 17 H8 15.9569 -4.9600 0.8098 H 1 UNK 0.2099 18 H9 17.7137 -4.0834 -0.3571 H 1 UNK 0.0255 19 H10 17.0354 -3.2404 -1.7291 H 1 UNK 0.0255 20 H11 18.4600 -4.2321 -1.9300 H 1 UNK 0.0255 @BOND 1 1 2 1 2 1 6 1 3 1 8 1 4 2 3 1 5 2 7 1 6 3 4 1 7 4 5 1 8 5 6 1 9 1 9 1 10 2 10 1 11 3 11 1 12 3 12 1 13 4 13 1 14 4 14 1 15 5 15 1 16 5 16 1 17 7 17 1 18 8 18 1 19 8 19 1 20 8 20 1 @MOLECULE FDBF03613 13 12 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.0480 -4.3900 -0.2690 C.1 1 UNK -0.1056 2 C1 3.7090 -5.3770 -0.8630 C.1 1 UNK -0.1192 3 C2 3.6920 -1.9190 -0.0290 C.3 1 UNK -0.0450 4 C3 4.3160 -0.6750 0.6800 C.3 1 UNK -0.0644 5 C4 4.4670 -3.1800 0.4590 C.3 1 UNK 0.0086 6 H 3.4284 -6.1940 -1.3547 H 1 UNK 0.1228 7 H1 2.6571 -2.0046 0.2290 H 1 UNK 0.0272 8 H2 3.7662 -1.8213 -1.0919 H 1 UNK 0.0272 9 H3 4.2330 -0.7900 1.7406 H 1 UNK 0.0230 10 H4 3.7945 0.2082 0.3751 H 1 UNK 0.0230 11 H5 5.3480 -0.5910 0.4101 H 1 UNK 0.0230 12 H6 5.5142 -3.0259 0.3026 H 1 UNK 0.0397 13 H7 4.2525 -3.3233 1.4974 H 1 UNK 0.0397 @BOND 1 2 1 3 2 1 5 1 3 3 5 1 4 3 4 1 5 2 6 1 6 3 7 1 7 3 8 1 8 4 9 1 9 4 10 1 10 4 11 1 11 5 12 1 12 5 13 1 @MOLECULE FDBF03614 25 25 0 0 0 SMALL GASTEIGER @ATOM 1 O -2.4550 -2.8800 1.6940 O.2 1 UNK -0.2704 2 C -2.0150 -2.3040 0.7030 C.2 1 UNK 0.2415 3 N -2.7960 -1.6990 -0.2730 N.am 1 UNK -0.3253 4 C1 3.6920 -1.9190 -0.0290 C.3 1 UNK -0.0215 5 C2 4.3160 -0.6750 0.6800 C.3 1 UNK -0.0587 6 C3 2.2160 -2.0170 0.1600 C.ar 1 UNK -0.0448 7 C4 1.3670 -1.9760 -0.9460 C.ar 1 UNK -0.0576 8 C5 -0.0130 -2.0700 -0.7690 C.ar 1 UNK -0.0494 9 C6 -0.5440 -2.2040 0.5140 C.ar 1 UNK 0.0365 10 C7 0.3050 -2.2460 1.6200 C.ar 1 UNK -0.0494 11 C8 1.6850 -2.1520 1.4430 C.ar 1 UNK -0.0576 12 C9 4.4670 -3.1800 0.4590 C.3 1 UNK -0.0587 13 H -2.3682 -1.2554 -1.0408 H 1 UNK 0.1453 14 H1 -3.7775 -1.7137 -0.1971 H 1 UNK 0.1453 15 H2 3.8023 -1.8260 -1.0892 H 1 UNK 0.0343 16 H3 4.2025 -0.7740 1.7393 H 1 UNK 0.0235 17 H4 3.8169 0.2117 0.3492 H 1 UNK 0.0235 18 H5 5.3561 -0.6105 0.4372 H 1 UNK 0.0235 19 H6 1.7600 -1.8761 -1.8950 H 1 UNK 0.0621 20 H7 -0.6414 -2.0404 -1.5871 H 1 UNK 0.0625 21 H8 -0.0880 -2.3466 2.5689 H 1 UNK 0.0625 22 H9 2.3134 -2.1823 2.2610 H 1 UNK 0.0621 23 H10 4.3593 -3.2767 1.5192 H 1 UNK 0.0235 24 H11 5.5035 -3.0787 0.2136 H 1 UNK 0.0235 25 H12 4.0703 -4.0503 -0.0207 H 1 UNK 0.0235 @BOND 1 7 8 ar 2 7 6 ar 3 8 9 ar 4 3 2 am 5 4 6 1 6 4 12 1 7 4 5 1 8 6 11 ar 9 9 2 1 10 9 10 ar 11 2 1 2 12 11 10 ar 13 3 13 1 14 3 14 1 15 4 15 1 16 5 16 1 17 5 17 1 18 5 18 1 19 7 19 1 20 8 20 1 21 10 21 1 22 11 22 1 23 12 23 1 24 12 24 1 25 12 25 1 @MOLECULE FDBF03615 26 27 0 0 0 SMALL GASTEIGER @ATOM 1 C -5.6360 0.3060 0.0770 C.ar 1 UNK 0.0465 2 C1 -6.1540 0.6390 1.3200 C.ar 1 UNK -0.0378 3 C2 -7.4280 1.2020 1.4030 C.ar 1 UNK -0.0598 4 C3 -8.1690 1.4260 0.2430 C.ar 1 UNK -0.0616 5 C4 -7.6360 1.0880 -1.0010 C.ar 1 UNK -0.0598 6 C5 -6.3630 0.5250 -1.0850 C.ar 1 UNK -0.0378 7 N -4.3580 -0.2550 -0.0070 N.pl3 1 UNK -0.3177 8 C6 -3.1910 0.4510 -0.1440 C.3 1 UNK 0.0209 9 C7 -2.2140 -0.4680 -0.1840 C.3 1 UNK -0.0406 10 C8 -2.7170 -1.7490 -0.0770 C.3 1 UNK -0.0406 11 C9 -4.0810 -1.5970 0.0340 C.3 1 UNK 0.0209 12 C10 -3.1670 1.9310 -0.2190 C.3 1 UNK -0.0239 13 C11 -5.1320 -2.6280 0.1760 C.3 1 UNK -0.0239 14 H -5.6020 0.4718 2.1758 H 1 UNK 0.0638 15 H1 -7.8221 1.4528 2.3232 H 1 UNK 0.0618 16 H2 -9.1115 1.8418 0.3049 H 1 UNK 0.0618 17 H3 -8.1840 1.2547 -1.8595 H 1 UNK 0.0618 18 H4 -5.9648 0.2733 -2.0032 H 1 UNK 0.0638 19 H5 -1.2113 -0.2448 -0.2825 H 1 UNK 0.0635 20 H6 -2.1841 -2.6327 -0.0796 H 1 UNK 0.0635 21 H7 -2.1564 2.2665 -0.3240 H 1 UNK 0.0292 22 H8 -3.5875 2.3403 0.6757 H 1 UNK 0.0292 23 H9 -3.7398 2.2547 -1.0628 H 1 UNK 0.0292 24 H10 -4.6811 -3.5983 0.1837 H 1 UNK 0.0292 25 H11 -5.8136 -2.5580 -0.6458 H 1 UNK 0.0292 26 H12 -5.6616 -2.4735 1.0928 H 1 UNK 0.0292 @BOND 1 6 5 ar 2 6 1 ar 3 5 4 ar 4 12 8 1 5 9 8 1 6 9 10 1 7 8 7 1 8 10 11 1 9 7 11 1 10 7 1 1 11 11 13 1 12 1 2 ar 13 4 3 ar 14 2 3 ar 15 2 14 1 16 3 15 1 17 4 16 1 18 5 17 1 19 6 18 1 20 9 19 1 21 10 20 1 22 12 21 1 23 12 22 1 24 12 23 1 25 13 24 1 26 13 25 1 27 13 26 1 @MOLECULE FDBF03616 30 31 0 0 0 SMALL GASTEIGER @ATOM 1 N 7.8050 0.7240 0.1330 N.pl3 1 UNK -0.3390 2 C 8.7390 0.2670 1.1420 C.3 1 UNK 0.0001 3 C1 8.2990 1.5040 -0.9840 C.3 1 UNK 0.0001 4 N1 2.4160 -0.5430 0.5100 N.pl3 1 UNK -0.3499 5 C2 3.7240 -0.2360 0.4270 C.2 1 UNK 0.0451 6 C3 4.3060 -0.0600 -0.8480 C.3 1 UNK -0.0183 7 C4 5.6700 0.2610 -0.9310 C.3 1 UNK 0.0125 8 C5 6.4350 0.4020 0.2290 C.2 1 UNK 0.0104 9 C6 5.8490 0.2260 1.4830 C.2 1 UNK -0.0426 10 C7 4.4960 -0.0930 1.5840 C.2 1 UNK -0.0365 11 C8 3.4960 -0.2130 -1.9810 C.3 1 UNK -0.0549 12 C9 2.1500 -0.5310 -1.8400 C.3 1 UNK -0.0453 13 C10 1.6310 -0.6920 -0.5660 C.3 1 UNK 0.0048 14 C11 1.7940 -0.7290 1.8350 C.3 1 UNK 0.0119 15 H 9.7232 0.6086 0.8979 H 1 UNK 0.0427 16 H1 8.7311 -0.8024 1.1771 H 1 UNK 0.0427 17 H2 8.4525 0.6573 2.0962 H 1 UNK 0.0427 18 H3 7.4845 1.7576 -1.6298 H 1 UNK 0.0427 19 H4 9.0204 0.9308 -1.5280 H 1 UNK 0.0427 20 H5 8.7569 2.3995 -0.6189 H 1 UNK 0.0427 21 H6 5.7351 1.1908 -1.4565 H 1 UNK 0.0375 22 H7 6.0939 -0.6043 -1.3962 H 1 UNK 0.0375 23 H8 6.4184 0.3322 2.3371 H 1 UNK 0.0633 24 H9 4.0642 -0.2236 2.5122 H 1 UNK 0.0639 25 H10 3.8997 -0.0893 -2.9227 H 1 UNK 0.0621 26 H11 1.5479 -0.6451 -2.6703 H 1 UNK 0.0632 27 H12 0.6337 -0.9281 -0.4445 H 1 UNK 0.0809 28 H13 0.7579 -0.9663 1.7125 H 1 UNK 0.0456 29 H14 1.8886 0.1727 2.4032 H 1 UNK 0.0456 30 H15 2.2845 -1.5283 2.3502 H 1 UNK 0.0456 @BOND 1 11 12 1 2 11 6 1 3 12 13 1 4 3 1 1 5 7 6 1 6 7 8 1 7 6 5 1 8 13 4 1 9 1 8 1 10 1 2 1 11 8 9 2 12 5 4 1 13 5 10 2 14 4 14 1 15 9 10 1 16 2 15 1 17 2 16 1 18 2 17 1 19 3 18 1 20 3 19 1 21 3 20 1 22 7 21 1 23 7 22 1 24 9 23 1 25 10 24 1 26 11 25 1 27 12 26 1 28 13 27 1 29 14 28 1 30 14 29 1 31 14 30 1 @MOLECULE FDBF03617 26 27 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.7860 -0.1300 -0.3250 C.2 1 UNK -0.0967 2 C1 0.2220 -1.0270 -0.4070 C.2 1 UNK -0.0453 3 N 2.4160 -0.5430 0.5100 N.pl3 1 UNK -0.3436 4 C2 3.7240 -0.2360 0.4270 C.2 1 UNK 0.0455 5 C3 4.3060 -0.0600 -0.8480 C.3 1 UNK -0.0201 6 C4 5.6700 0.2610 -0.9310 C.3 1 UNK -0.0072 7 C5 6.4350 0.4020 0.2290 C.2 1 UNK -0.0796 8 C6 5.8490 0.2260 1.4830 C.2 1 UNK -0.0634 9 C7 4.4960 -0.0930 1.5840 C.2 1 UNK -0.0382 10 C8 3.4960 -0.2130 -1.9810 C.3 1 UNK -0.0544 11 C9 2.1500 -0.5310 -1.8400 C.3 1 UNK -0.0379 12 C10 1.6310 -0.6920 -0.5660 C.3 1 UNK 0.0414 13 C11 1.7940 -0.7290 1.8350 C.3 1 UNK 0.0124 14 H -1.7588 -0.4558 -0.2126 H 1 UNK 0.0535 15 H1 -0.5828 0.8806 -0.3748 H 1 UNK 0.0535 16 H2 -0.0259 -2.0273 -0.3527 H 1 UNK 0.0632 17 H3 5.7351 1.1908 -1.4565 H 1 UNK 0.0356 18 H4 6.0939 -0.6043 -1.3962 H 1 UNK 0.0356 19 H5 7.4374 0.6372 0.1584 H 1 UNK 0.0575 20 H6 6.4184 0.3322 2.3371 H 1 UNK 0.0615 21 H7 4.0642 -0.2236 2.5122 H 1 UNK 0.0638 22 H8 3.8997 -0.0893 -2.9227 H 1 UNK 0.0622 23 H9 1.5479 -0.6451 -2.6703 H 1 UNK 0.0638 24 H10 0.7579 -0.9663 1.7125 H 1 UNK 0.0456 25 H11 1.8886 0.1727 2.4032 H 1 UNK 0.0456 26 H12 2.2845 -1.5283 2.3502 H 1 UNK 0.0456 @BOND 1 10 11 1 2 10 5 1 3 11 12 1 4 6 5 1 5 6 7 1 6 5 4 1 7 12 2 1 8 12 3 1 9 2 1 2 10 7 8 2 11 4 3 1 12 4 9 2 13 3 13 1 14 8 9 1 15 1 14 1 16 1 15 1 17 2 16 1 18 6 17 1 19 6 18 1 20 7 19 1 21 8 20 1 22 9 21 1 23 10 22 1 24 11 23 1 25 13 24 1 26 13 25 1 27 13 26 1 @MOLECULE FDBF03618 30 31 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.7860 -0.1300 -0.3250 C.2 1 UNK -0.0600 2 C1 0.2220 -1.0270 -0.4070 C.2 1 UNK -0.0981 3 C2 -5.6360 0.3060 0.0770 C.ar 1 UNK 0.0465 4 C3 -6.1540 0.6390 1.3200 C.ar 1 UNK -0.0378 5 C4 -7.4280 1.2020 1.4030 C.ar 1 UNK -0.0598 6 C5 -8.1690 1.4260 0.2430 C.ar 1 UNK -0.0616 7 C6 -7.6360 1.0880 -1.0010 C.ar 1 UNK -0.0598 8 C7 -6.3630 0.5250 -1.0850 C.ar 1 UNK -0.0378 9 N -4.3580 -0.2550 -0.0070 N.pl3 1 UNK -0.3171 10 C8 -3.1910 0.4510 -0.1440 C.3 1 UNK 0.0280 11 C9 -2.2140 -0.4680 -0.1840 C.3 1 UNK -0.0045 12 C10 -2.7170 -1.7490 -0.0770 C.3 1 UNK -0.0335 13 C11 -4.0810 -1.5970 0.0340 C.3 1 UNK 0.0215 14 C12 -3.1670 1.9310 -0.2190 C.3 1 UNK -0.0233 15 C13 -5.1320 -2.6280 0.1760 C.3 1 UNK -0.0239 16 H -0.5361 0.8705 -0.3642 H 1 UNK 0.0618 17 H1 0.0173 -2.0379 -0.3719 H 1 UNK 0.0535 18 H2 1.1962 -0.7009 -0.5047 H 1 UNK 0.0535 19 H3 -5.6020 0.4718 2.1758 H 1 UNK 0.0638 20 H4 -7.8221 1.4528 2.3232 H 1 UNK 0.0618 21 H5 -9.1115 1.8418 0.3049 H 1 UNK 0.0618 22 H6 -8.1840 1.2547 -1.8595 H 1 UNK 0.0618 23 H7 -5.9648 0.2733 -2.0032 H 1 UNK 0.0638 24 H8 -2.1841 -2.6327 -0.0796 H 1 UNK 0.0641 25 H9 -2.1564 2.2665 -0.3240 H 1 UNK 0.0292 26 H10 -3.5875 2.3403 0.6757 H 1 UNK 0.0292 27 H11 -3.7398 2.2547 -1.0628 H 1 UNK 0.0292 28 H12 -4.6811 -3.5983 0.1837 H 1 UNK 0.0292 29 H13 -5.8136 -2.5580 -0.6458 H 1 UNK 0.0292 30 H14 -5.6616 -2.4735 1.0928 H 1 UNK 0.0292 @BOND 1 8 7 ar 2 8 3 ar 3 7 6 ar 4 2 1 2 5 1 11 1 6 14 10 1 7 11 10 1 8 11 12 1 9 10 9 1 10 12 13 1 11 9 13 1 12 9 3 1 13 13 15 1 14 3 4 ar 15 6 5 ar 16 4 5 ar 17 1 16 1 18 2 17 1 19 2 18 1 20 4 19 1 21 5 20 1 22 6 21 1 23 7 22 1 24 8 23 1 25 12 24 1 26 14 25 1 27 14 26 1 28 14 27 1 29 15 28 1 30 15 29 1 31 15 30 1 @MOLECULE FDBF03619 34 35 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.7860 -0.1300 -0.3250 C.2 1 UNK -0.0967 2 C1 0.2220 -1.0270 -0.4070 C.2 1 UNK -0.0453 3 N 7.8050 0.7240 0.1330 N.pl3 1 UNK -0.3390 4 C2 8.7390 0.2670 1.1420 C.3 1 UNK 0.0001 5 C3 8.2990 1.5040 -0.9840 C.3 1 UNK 0.0001 6 N1 2.4160 -0.5430 0.5100 N.pl3 1 UNK -0.3436 7 C4 3.7240 -0.2360 0.4270 C.2 1 UNK 0.0456 8 C5 4.3060 -0.0600 -0.8480 C.3 1 UNK -0.0183 9 C6 5.6700 0.2610 -0.9310 C.3 1 UNK 0.0125 10 C7 6.4350 0.4020 0.2290 C.2 1 UNK 0.0104 11 C8 5.8490 0.2260 1.4830 C.2 1 UNK -0.0426 12 C9 4.4960 -0.0930 1.5840 C.2 1 UNK -0.0365 13 C10 3.4960 -0.2130 -1.9810 C.3 1 UNK -0.0543 14 C11 2.1500 -0.5310 -1.8400 C.3 1 UNK -0.0379 15 C12 1.6310 -0.6920 -0.5660 C.3 1 UNK 0.0414 16 C13 1.7940 -0.7290 1.8350 C.3 1 UNK 0.0124 17 H -1.7588 -0.4558 -0.2126 H 1 UNK 0.0535 18 H1 -0.5828 0.8806 -0.3748 H 1 UNK 0.0535 19 H2 -0.0259 -2.0273 -0.3527 H 1 UNK 0.0632 20 H3 9.7232 0.6086 0.8979 H 1 UNK 0.0427 21 H4 8.7311 -0.8024 1.1771 H 1 UNK 0.0427 22 H5 8.4525 0.6573 2.0962 H 1 UNK 0.0427 23 H6 7.4845 1.7576 -1.6298 H 1 UNK 0.0427 24 H7 9.0204 0.9308 -1.5280 H 1 UNK 0.0427 25 H8 8.7569 2.3995 -0.6189 H 1 UNK 0.0427 26 H9 5.7351 1.1908 -1.4565 H 1 UNK 0.0375 27 H10 6.0939 -0.6043 -1.3962 H 1 UNK 0.0375 28 H11 6.4184 0.3322 2.3371 H 1 UNK 0.0633 29 H12 4.0642 -0.2236 2.5122 H 1 UNK 0.0639 30 H13 3.8997 -0.0893 -2.9227 H 1 UNK 0.0622 31 H14 1.5479 -0.6451 -2.6703 H 1 UNK 0.0638 32 H15 0.7579 -0.9663 1.7125 H 1 UNK 0.0456 33 H16 1.8886 0.1727 2.4032 H 1 UNK 0.0456 34 H17 2.2845 -1.5283 2.3502 H 1 UNK 0.0456 @BOND 1 13 14 1 2 13 8 1 3 14 15 1 4 5 3 1 5 9 8 1 6 9 10 1 7 8 7 1 8 15 2 1 9 15 6 1 10 2 1 2 11 3 10 1 12 3 4 1 13 10 11 2 14 7 6 1 15 7 12 2 16 6 16 1 17 11 12 1 18 1 17 1 19 1 18 1 20 2 19 1 21 4 20 1 22 4 21 1 23 4 22 1 24 5 23 1 25 5 24 1 26 5 25 1 27 9 26 1 28 9 27 1 29 11 28 1 30 12 29 1 31 13 30 1 32 14 31 1 33 16 32 1 34 16 33 1 35 16 34 1 @MOLECULE FDBF03620 40 42 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.7860 -0.1300 -0.3250 C.2 1 UNK -0.0510 2 C1 0.2220 -1.0270 -0.4070 C.2 1 UNK -0.0376 3 N 2.4160 -0.5430 0.5100 N.pl3 1 UNK -0.3436 4 C2 3.7240 -0.2360 0.4270 C.2 1 UNK 0.0455 5 C3 4.3060 -0.0600 -0.8480 C.3 1 UNK -0.0201 6 C4 5.6700 0.2610 -0.9310 C.3 1 UNK -0.0072 7 C5 6.4350 0.4020 0.2290 C.2 1 UNK -0.0796 8 C6 5.8490 0.2260 1.4830 C.2 1 UNK -0.0634 9 C7 4.4960 -0.0930 1.5840 C.2 1 UNK -0.0382 10 C8 3.4960 -0.2130 -1.9810 C.3 1 UNK -0.0544 11 C9 2.1500 -0.5310 -1.8400 C.3 1 UNK -0.0378 12 C10 1.6310 -0.6920 -0.5660 C.3 1 UNK 0.0420 13 C11 1.7940 -0.7290 1.8350 C.3 1 UNK 0.0124 14 N1 -4.3580 -0.2550 -0.0070 N.4 1 UNK -0.3616 15 C12 -3.1910 0.4510 -0.1440 C.3 1 UNK 0.0202 16 C13 -2.2140 -0.4680 -0.1840 C.3 1 UNK -0.0045 17 C14 -2.7170 -1.7490 -0.0770 C.3 1 UNK -0.0340 18 C15 -4.0810 -1.5970 0.0340 C.3 1 UNK 0.0136 19 C16 -3.1670 1.9310 -0.2190 C.3 1 UNK -0.0239 20 C17 -5.1320 -2.6280 0.1760 C.3 1 UNK -0.0244 21 H -0.5361 0.8705 -0.3642 H 1 UNK 0.0625 22 H1 -0.0259 -2.0273 -0.3527 H 1 UNK 0.0638 23 H2 5.7351 1.1908 -1.4565 H 1 UNK 0.0356 24 H3 6.0939 -0.6043 -1.3962 H 1 UNK 0.0356 25 H4 7.4374 0.6372 0.1584 H 1 UNK 0.0575 26 H5 6.4184 0.3322 2.3371 H 1 UNK 0.0615 27 H6 4.0642 -0.2236 2.5122 H 1 UNK 0.0638 28 H7 3.8997 -0.0893 -2.9227 H 1 UNK 0.0622 29 H8 1.5479 -0.6451 -2.6703 H 1 UNK 0.0638 30 H9 0.7579 -0.9663 1.7125 H 1 UNK 0.0456 31 H10 1.8886 0.1727 2.4032 H 1 UNK 0.0456 32 H11 2.2845 -1.5283 2.3502 H 1 UNK 0.0456 33 H12 -5.2573 0.1411 0.0528 H 1 UNK 0.1653 34 H13 -2.1841 -2.6327 -0.0796 H 1 UNK 0.0641 35 H14 -2.1564 2.2665 -0.3240 H 1 UNK 0.0292 36 H15 -3.5875 2.3403 0.6757 H 1 UNK 0.0292 37 H16 -3.7398 2.2547 -1.0628 H 1 UNK 0.0292 38 H17 -4.6811 -3.5983 0.1837 H 1 UNK 0.0292 39 H18 -5.8136 -2.5580 -0.6458 H 1 UNK 0.0292 40 H19 -5.6616 -2.4735 1.0928 H 1 UNK 0.0292 @BOND 1 10 11 1 2 10 5 1 3 11 12 1 4 6 5 1 5 6 7 1 6 5 4 1 7 12 2 1 8 12 3 1 9 2 1 2 10 1 16 1 11 19 15 1 12 16 15 1 13 16 17 1 14 15 14 1 15 17 18 1 16 14 18 1 17 18 20 1 18 7 8 2 19 4 3 1 20 4 9 2 21 3 13 1 22 8 9 1 23 1 21 1 24 2 22 1 25 6 23 1 26 6 24 1 27 7 25 1 28 8 26 1 29 9 27 1 30 10 28 1 31 11 29 1 32 13 30 1 33 13 31 1 34 13 32 1 35 14 33 1 36 17 34 1 37 19 35 1 38 19 36 1 39 19 37 1 40 20 38 1 41 20 39 1 42 20 40 1 @MOLECULE FDBF03621 16 16 0 0 0 SMALL GASTEIGER @ATOM 1 N -4.3580 -0.2550 -0.0070 N.4 1 UNK -0.3621 2 C -3.1910 0.4510 -0.1440 C.3 1 UNK 0.0130 3 C1 -2.2140 -0.4680 -0.1840 C.3 1 UNK -0.0412 4 C2 -2.7170 -1.7490 -0.0770 C.3 1 UNK -0.0412 5 C3 -4.0810 -1.5970 0.0340 C.3 1 UNK 0.0130 6 C4 -3.1670 1.9310 -0.2190 C.3 1 UNK -0.0245 7 C5 -5.1320 -2.6280 0.1760 C.3 1 UNK -0.0245 8 H -5.2573 0.1411 0.0528 H 1 UNK 0.1653 9 H1 -1.2113 -0.2448 -0.2825 H 1 UNK 0.0635 10 H2 -2.1841 -2.6327 -0.0796 H 1 UNK 0.0635 11 H3 -4.1661 2.3078 -0.1504 H 1 UNK 0.0292 12 H4 -2.7347 2.2340 -1.1497 H 1 UNK 0.0292 13 H5 -2.5829 2.3196 0.5889 H 1 UNK 0.0292 14 H6 -6.0899 -2.1550 0.2359 H 1 UNK 0.0292 15 H7 -4.9577 -3.1947 1.0667 H 1 UNK 0.0292 16 H8 -5.1087 -3.2802 -0.6719 H 1 UNK 0.0292 @BOND 1 1 2 1 2 1 5 1 3 2 3 1 4 2 6 1 5 3 4 1 6 4 5 1 7 5 7 1 8 1 8 1 9 3 9 1 10 4 10 1 11 6 11 1 12 6 12 1 13 6 13 1 14 7 14 1 15 7 15 1 16 7 16 1 @MOLECULE FDBF03622 22 23 0 0 0 SMALL GASTEIGER @ATOM 1 N 2.4160 -0.5430 0.5100 N.pl3 1 UNK -0.3499 2 C 3.7240 -0.2360 0.4270 C.2 1 UNK 0.0450 3 C1 4.3060 -0.0600 -0.8480 C.3 1 UNK -0.0201 4 C2 5.6700 0.2610 -0.9310 C.3 1 UNK -0.0072 5 C3 6.4350 0.4020 0.2290 C.2 1 UNK -0.0796 6 C4 5.8490 0.2260 1.4830 C.2 1 UNK -0.0634 7 C5 4.4960 -0.0930 1.5840 C.2 1 UNK -0.0382 8 C6 3.4960 -0.2130 -1.9810 C.3 1 UNK -0.0550 9 C7 2.1500 -0.5310 -1.8400 C.3 1 UNK -0.0453 10 C8 1.6310 -0.6920 -0.5660 C.3 1 UNK 0.0048 11 C9 1.7940 -0.7290 1.8350 C.3 1 UNK 0.0119 12 H 5.7351 1.1908 -1.4565 H 1 UNK 0.0356 13 H1 6.0939 -0.6043 -1.3962 H 1 UNK 0.0356 14 H2 7.4374 0.6372 0.1584 H 1 UNK 0.0575 15 H3 6.4184 0.3322 2.3371 H 1 UNK 0.0615 16 H4 4.0642 -0.2236 2.5122 H 1 UNK 0.0638 17 H5 3.8997 -0.0893 -2.9227 H 1 UNK 0.0621 18 H6 1.5479 -0.6451 -2.6703 H 1 UNK 0.0632 19 H7 0.6337 -0.9281 -0.4445 H 1 UNK 0.0809 20 H8 2.5295 -0.5818 2.5981 H 1 UNK 0.0456 21 H9 1.3986 -1.7206 1.9073 H 1 UNK 0.0456 22 H10 1.0029 -0.0195 1.9604 H 1 UNK 0.0456 @BOND 1 1 2 1 2 1 10 1 3 1 11 1 4 2 3 1 5 2 7 2 6 3 4 1 7 3 8 1 8 4 5 1 9 5 6 2 10 6 7 1 11 8 9 1 12 9 10 1 13 4 12 1 14 4 13 1 15 5 14 1 16 6 15 1 17 7 16 1 18 8 17 1 19 9 18 1 20 10 19 1 21 11 20 1 22 11 21 1 23 11 22 1 @MOLECULE FDBF03623 24 24 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.5670 -0.4800 1.5390 C.3 1 UNK 0.0117 2 C1 -2.2550 -1.2540 2.6550 C.3 1 UNK -0.0558 3 C2 -0.6880 0.6330 2.0930 C.3 1 UNK -0.0558 4 O -1.1130 -4.4070 -1.2380 O.2 1 UNK -0.2636 5 C3 -0.6500 -3.4170 -0.6740 C.ar 1 UNK 0.2955 6 N -1.3680 -2.5100 0.1100 N.ar 1 UNK -0.2966 7 C4 -0.7330 -1.4220 0.7040 C.ar 1 UNK 0.1148 8 N1 0.5330 -1.1640 0.5860 N.ar 1 UNK -0.2379 9 C5 1.2740 -2.0260 -0.1750 C.ar 1 UNK 0.0764 10 C6 0.8010 -3.1110 -0.8040 C.ar 1 UNK 0.2003 11 O1 1.5810 -3.9550 -1.5610 O.3 1 UNK -0.5011 12 C7 -2.8030 -2.7040 0.3090 C.3 1 UNK 0.0164 13 H -2.3246 -0.0314 0.9310 H 1 UNK 0.0374 14 H1 -1.5165 -1.7130 3.2785 H 1 UNK 0.0236 15 H2 -2.8829 -2.0093 2.2306 H 1 UNK 0.0236 16 H3 -2.8491 -0.5836 3.2402 H 1 UNK 0.0236 17 H4 0.0797 0.2094 2.7063 H 1 UNK 0.0236 18 H5 -1.2847 1.3006 2.6788 H 1 UNK 0.0236 19 H6 -0.2413 1.1712 1.2832 H 1 UNK 0.0236 20 H7 2.2813 -1.8241 -0.2730 H 1 UNK 0.0869 21 H8 1.1959 -4.7000 -1.9788 H 1 UNK 0.2924 22 H9 -3.1203 -3.5813 -0.2149 H 1 UNK 0.0457 23 H10 -3.3332 -1.8535 -0.0657 H 1 UNK 0.0457 24 H11 -3.0059 -2.8192 1.3532 H 1 UNK 0.0457 @BOND 1 11 10 1 2 4 5 2 3 10 5 ar 4 10 9 ar 5 5 6 ar 6 9 8 ar 7 6 12 1 8 6 7 ar 9 8 7 ar 10 7 1 1 11 1 3 1 12 1 2 1 13 1 13 1 14 2 14 1 15 2 15 1 16 2 16 1 17 3 17 1 18 3 18 1 19 3 19 1 20 9 20 1 21 11 21 1 22 12 22 1 23 12 23 1 24 12 24 1 @MOLECULE FDBF03624 19 19 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.3340 -2.0230 -1.3030 O.2 1 UNK -0.2795 2 C 2.7050 -1.7120 -0.2950 C.2 1 UNK 0.2002 3 N 3.2060 -1.0620 0.8170 N.am 1 UNK -0.3138 4 C1 4.5860 -0.6490 0.9380 C.3 1 UNK 0.0366 5 F 5.4120 4.5550 -1.0460 F 1 UNK -0.2055 6 C2 5.2160 3.3170 -0.5740 C.ar 1 UNK 0.1234 7 C3 5.3450 2.2180 -1.4230 C.ar 1 UNK -0.0261 8 C4 5.1400 0.9290 -0.9320 C.ar 1 UNK -0.0544 9 C5 4.8060 0.7390 0.4090 C.ar 1 UNK -0.0302 10 C6 4.6770 1.8380 1.2580 C.ar 1 UNK -0.0544 11 C7 4.8820 3.1270 0.7670 C.ar 1 UNK -0.0261 12 H 1.7036 -1.9606 -0.2765 H 1 UNK 0.1251 13 H1 2.5930 -0.8709 1.5633 H 1 UNK 0.1488 14 H2 4.8646 -0.6733 1.9708 H 1 UNK 0.0511 15 H3 5.1843 -1.3218 0.3599 H 1 UNK 0.0511 16 H4 5.5923 2.3588 -2.4150 H 1 UNK 0.0646 17 H5 5.2353 0.1160 -1.5604 H 1 UNK 0.0622 18 H6 4.4297 1.6972 2.2500 H 1 UNK 0.0622 19 H7 4.7867 3.9400 1.3954 H 1 UNK 0.0646 @BOND 1 7 8 ar 2 7 6 ar 3 1 2 2 4 5 6 1 5 8 9 ar 6 6 11 ar 7 2 3 am 8 9 4 1 9 9 10 ar 10 11 10 ar 11 3 4 1 12 2 12 1 13 3 13 1 14 4 14 1 15 4 15 1 16 7 16 1 17 8 17 1 18 10 18 1 19 11 19 1 @MOLECULE FDBF03625 15 15 0 0 0 SMALL GASTEIGER @ATOM 1 O -1.1130 -4.4070 -1.2380 O.2 1 UNK -0.2636 2 C -0.6500 -3.4170 -0.6740 C.ar 1 UNK 0.2953 3 N -1.3680 -2.5100 0.1100 N.ar 1 UNK -0.2994 4 C1 -0.7330 -1.4220 0.7040 C.ar 1 UNK 0.0985 5 N1 0.5330 -1.1640 0.5860 N.ar 1 UNK -0.2416 6 C2 1.2740 -2.0260 -0.1750 C.ar 1 UNK 0.0761 7 C3 0.8010 -3.1110 -0.8040 C.ar 1 UNK 0.2003 8 O1 1.5810 -3.9550 -1.5610 O.3 1 UNK -0.5011 9 C4 -2.8030 -2.7040 0.3090 C.3 1 UNK 0.0162 10 H -1.3059 -0.7803 1.2742 H 1 UNK 0.1029 11 H1 2.2813 -1.8241 -0.2730 H 1 UNK 0.0869 12 H2 1.1959 -4.7000 -1.9788 H 1 UNK 0.2924 13 H3 -3.1203 -3.5813 -0.2149 H 1 UNK 0.0457 14 H4 -3.3332 -1.8535 -0.0657 H 1 UNK 0.0457 15 H5 -3.0059 -2.8192 1.3532 H 1 UNK 0.0457 @BOND 1 1 2 2 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 10 4 10 1 11 6 11 1 12 8 12 1 13 9 13 1 14 9 14 1 15 9 15 1 @MOLECULE FDBF03626 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 O -5.3690 2.3300 0.1070 O.2 1 UNK -0.4276 2 C -4.4070 1.3990 -0.1410 C.ar 1 UNK 0.2043 3 N -4.4190 0.9470 -1.3730 N.ar 1 UNK -0.1160 4 N1 -5.4520 1.6090 -2.0090 N.ar 1 UNK -0.1130 5 C1 -5.9780 2.4050 -1.1080 C.ar 1 UNK 0.2140 6 C2 -7.1030 3.3410 -1.2270 C.3 1 UNK 0.0137 7 H -3.7327 1.0793 0.5718 H 1 UNK 0.1272 8 H1 -7.2608 3.8301 -0.2885 H 1 UNK 0.0324 9 H2 -7.9864 2.8037 -1.5022 H 1 UNK 0.0324 10 H3 -6.8816 4.0713 -1.9770 H 1 UNK 0.0324 @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 2 7 1 8 6 8 1 9 6 9 1 10 6 10 1 @MOLECULE FDBF03627 19 19 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 -0.3361 3 C -4.2050 0.8880 -0.8770 C.ar 1 UNK 0.0240 4 C1 -5.3010 1.2920 -0.1500 C.ar 1 UNK 0.0454 5 N1 -5.0210 2.4180 0.5820 N.ar 1 UNK -0.2441 6 C2 -3.7670 2.6960 0.3040 C.ar 1 UNK 0.0959 7 C3 1.6670 0.3510 0.4830 C.3 1 UNK -0.0180 8 C4 -0.9020 1.0010 -0.2190 C.3 1 UNK 0.0114 9 C5 -1.8830 1.8070 -1.0900 C.3 1 UNK 0.0331 10 H -4.1277 0.0780 -1.5118 H 1 UNK 0.0825 11 H1 -6.2141 0.8110 -0.1547 H 1 UNK 0.0845 12 H2 -3.2441 3.4937 0.6980 H 1 UNK 0.1029 13 H3 2.7185 0.3798 0.2871 H 1 UNK 0.0340 14 H4 1.3380 -0.6667 0.5155 H 1 UNK 0.0340 15 H5 1.4664 0.8209 1.4231 H 1 UNK 0.0340 16 H6 -1.1576 -0.0372 -0.2609 H 1 UNK 0.0394 17 H7 -0.9607 1.3415 0.7937 H 1 UNK 0.0394 18 H8 -1.5434 2.8206 -1.1375 H 1 UNK 0.0500 19 H9 -1.9052 1.3479 -2.0563 H 1 UNK 0.0500 @BOND 1 9 2 1 2 9 8 1 3 3 2 ar 4 3 4 ar 5 1 8 1 6 1 7 1 7 2 6 ar 8 4 5 ar 9 6 5 ar 10 3 10 1 11 4 11 1 12 6 12 1 13 7 13 1 14 7 14 1 15 7 15 1 16 8 16 1 17 8 17 1 18 9 18 1 19 9 19 1 @MOLECULE FDBF03628 26 27 0 0 0 SMALL GASTEIGER @ATOM 1 S 0.7800 1.2330 -0.8370 S.3 1 UNK -0.1683 2 N -3.2520 1.7970 -0.5680 N.ar 1 UNK -0.3355 3 C -4.2050 0.8880 -0.8770 C.ar 1 UNK 0.0240 4 C1 -5.3010 1.2920 -0.1500 C.ar 1 UNK 0.0454 5 N1 -5.0210 2.4180 0.5820 N.ar 1 UNK -0.2441 6 C2 -3.7670 2.6960 0.3040 C.ar 1 UNK 0.0959 7 Cl -1.4230 -0.1720 2.5840 Cl 1 UNK -0.0832 8 C3 -1.4830 -1.0650 1.1080 C.ar 1 UNK 0.0466 9 C4 -1.2380 -0.4750 -0.1190 C.ar 1 UNK -0.0146 10 C5 -1.2890 -1.2010 -1.2960 C.ar 1 UNK -0.0547 11 C6 -1.5940 -2.5610 -1.2440 C.ar 1 UNK -0.0430 12 C7 -1.8440 -3.1730 -0.0160 C.ar 1 UNK 0.0424 13 Cl1 -2.2210 -4.8510 0.0470 Cl 1 UNK -0.0835 14 C8 -1.7880 -2.4250 1.1600 C.ar 1 UNK -0.0247 15 C9 -0.9020 1.0010 -0.2190 C.3 1 UNK 0.0465 16 C10 -1.8830 1.8070 -1.0900 C.3 1 UNK 0.0398 17 H 1.0543 2.5627 -0.9166 H 1 UNK 0.1023 18 H1 -4.1277 0.0780 -1.5118 H 1 UNK 0.0825 19 H2 -6.2141 0.8110 -0.1547 H 1 UNK 0.0845 20 H3 -3.2441 3.4937 0.6980 H 1 UNK 0.1029 21 H4 -1.1036 -0.7417 -2.2013 H 1 UNK 0.0622 22 H5 -1.6347 -3.1144 -2.1141 H 1 UNK 0.0632 23 H6 -1.9723 -2.8780 2.0688 H 1 UNK 0.0647 24 H7 -0.9875 1.3811 0.7776 H 1 UNK 0.0476 25 H8 -1.5434 2.8206 -1.1375 H 1 UNK 0.0506 26 H9 -1.9052 1.3479 -2.0563 H 1 UNK 0.0506 @BOND 1 10 11 ar 2 10 9 ar 3 11 12 ar 4 16 2 1 5 16 15 1 6 3 2 ar 7 3 4 ar 8 1 15 1 9 2 6 ar 10 15 9 1 11 4 5 ar 12 9 8 ar 13 12 13 1 14 12 14 ar 15 6 5 ar 16 8 14 ar 17 8 7 1 18 1 17 1 19 3 18 1 20 4 19 1 21 6 20 1 22 10 21 1 23 11 22 1 24 14 23 1 25 15 24 1 26 16 25 1 27 16 26 1 @MOLECULE FDBF03629 20 20 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.5260 1.0330 0.0650 C.ar 1 UNK -0.0249 2 C1 -2.8550 -0.2830 -0.2620 C.ar 1 UNK -0.0546 3 C2 -4.1830 -0.7050 -0.2020 C.ar 1 UNK -0.0612 4 C3 -5.1820 0.1880 0.1840 C.ar 1 UNK -0.0617 5 C4 -4.8530 1.5040 0.5110 C.ar 1 UNK -0.0612 6 C5 -3.5260 1.9260 0.4510 C.ar 1 UNK -0.0546 7 O 1.5150 2.4300 -0.1190 O.2 1 UNK -0.2711 8 C6 1.3220 1.2230 -0.0360 C.2 1 UNK 0.2344 9 N 2.2720 0.2120 0.0130 N.am 1 UNK -0.3258 10 C7 -0.0620 0.6600 0.0230 C.2 1 UNK 0.0005 11 C8 -1.1410 1.4740 0.0020 C.2 1 UNK -0.0497 12 H -2.1159 -0.9439 -0.5482 H 1 UNK 0.0623 13 H1 -4.4264 -1.6784 -0.4433 H 1 UNK 0.0618 14 H2 -6.1646 -0.1244 0.2278 H 1 UNK 0.0618 15 H3 -5.5922 2.1648 0.7973 H 1 UNK 0.0618 16 H4 -3.2830 2.8995 0.6922 H 1 UNK 0.0623 17 H5 3.2304 0.4352 -0.0172 H 1 UNK 0.1452 18 H6 1.9874 -0.7282 0.0779 H 1 UNK 0.1452 19 H7 -0.1950 -0.3618 0.0804 H 1 UNK 0.0669 20 H8 -0.9686 2.4893 -0.0640 H 1 UNK 0.0625 @BOND 1 2 3 ar 2 2 1 ar 3 3 4 ar 4 7 8 2 5 8 9 am 6 8 10 1 7 11 10 2 8 11 1 1 9 1 6 ar 10 4 5 ar 11 6 5 ar 12 2 12 1 13 3 13 1 14 4 14 1 15 5 15 1 16 6 16 1 17 9 17 1 18 9 18 1 19 10 19 1 20 11 20 1 @MOLECULE FDBF03630 24 24 0 0 0 SMALL GASTEIGER @ATOM 1 O -4.4910 -1.9930 -0.5230 O.3 1 UNK -0.4951 2 C -4.4750 -2.9470 0.5360 C.3 1 UNK 0.0788 3 C1 -2.5260 1.0330 0.0650 C.ar 1 UNK -0.0214 4 C2 -2.8550 -0.2830 -0.2620 C.ar 1 UNK -0.0128 5 C3 -4.1830 -0.7050 -0.2020 C.ar 1 UNK 0.1207 6 C4 -5.1820 0.1880 0.1840 C.ar 1 UNK -0.0199 7 C5 -4.8530 1.5040 0.5110 C.ar 1 UNK -0.0577 8 C6 -3.5260 1.9260 0.4510 C.ar 1 UNK -0.0544 9 O1 1.5150 2.4300 -0.1190 O.2 1 UNK -0.2711 10 C7 1.3220 1.2230 -0.0360 C.2 1 UNK 0.2344 11 N 2.2720 0.2120 0.0130 N.am 1 UNK -0.3258 12 C8 -0.0620 0.6600 0.0230 C.2 1 UNK 0.0005 13 C9 -1.1410 1.4740 0.0020 C.2 1 UNK -0.0496 14 H -4.7329 -3.9115 0.1511 H 1 UNK 0.0660 15 H1 -5.1837 -2.6607 1.2847 H 1 UNK 0.0660 16 H2 -3.4964 -2.9850 0.9671 H 1 UNK 0.0660 17 H3 -2.1159 -0.9439 -0.5482 H 1 UNK 0.0660 18 H4 -6.1646 -0.1244 0.2278 H 1 UNK 0.0654 19 H5 -5.5922 2.1648 0.7973 H 1 UNK 0.0619 20 H6 -3.2830 2.8995 0.6922 H 1 UNK 0.0623 21 H7 3.2304 0.4352 -0.0172 H 1 UNK 0.1452 22 H8 1.9874 -0.7282 0.0779 H 1 UNK 0.1452 23 H9 -0.1950 -0.3618 0.0804 H 1 UNK 0.0669 24 H10 -0.9686 2.4893 -0.0640 H 1 UNK 0.0625 @BOND 1 1 5 1 2 1 2 1 3 4 5 ar 4 4 3 ar 5 5 6 ar 6 9 10 2 7 10 11 am 8 10 12 1 9 13 12 2 10 13 3 1 11 3 8 ar 12 6 7 ar 13 8 7 ar 14 2 14 1 15 2 15 1 16 2 16 1 17 4 17 1 18 6 18 1 19 7 19 1 20 8 20 1 21 11 21 1 22 11 22 1 23 12 23 1 24 13 24 1 @MOLECULE FDBF03631 24 24 0 0 0 SMALL GASTEIGER @ATOM 1 O -6.4820 -0.2130 0.2470 O.3 1 UNK -0.4951 2 C -7.2650 -0.0620 -0.9360 C.3 1 UNK 0.0788 3 C1 -2.5260 1.0330 0.0650 C.ar 1 UNK -0.0246 4 C2 -2.8550 -0.2830 -0.2620 C.ar 1 UNK -0.0511 5 C3 -4.1830 -0.7050 -0.2020 C.ar 1 UNK -0.0194 6 C4 -5.1820 0.1880 0.1840 C.ar 1 UNK 0.1201 7 C5 -4.8530 1.5040 0.5110 C.ar 1 UNK -0.0194 8 C6 -3.5260 1.9260 0.4510 C.ar 1 UNK -0.0511 9 O1 1.5150 2.4300 -0.1190 O.2 1 UNK -0.2711 10 C7 1.3220 1.2230 -0.0360 C.2 1 UNK 0.2344 11 N 2.2720 0.2120 0.0130 N.am 1 UNK -0.3258 12 C8 -0.0620 0.6600 0.0230 C.2 1 UNK 0.0005 13 C9 -1.1410 1.4740 0.0020 C.2 1 UNK -0.0497 14 H -8.2593 -0.4122 -0.7527 H 1 UNK 0.0660 15 H1 -6.8268 -0.6315 -1.7288 H 1 UNK 0.0660 16 H2 -7.2961 0.9709 -1.2137 H 1 UNK 0.0660 17 H3 -2.1159 -0.9439 -0.5482 H 1 UNK 0.0625 18 H4 -4.4264 -1.6784 -0.4433 H 1 UNK 0.0654 19 H5 -5.5922 2.1648 0.7973 H 1 UNK 0.0654 20 H6 -3.2830 2.8995 0.6922 H 1 UNK 0.0625 21 H7 3.2304 0.4352 -0.0172 H 1 UNK 0.1452 22 H8 1.9874 -0.7282 0.0779 H 1 UNK 0.1452 23 H9 -0.1950 -0.3618 0.0804 H 1 UNK 0.0669 24 H10 -0.9686 2.4893 -0.0640 H 1 UNK 0.0625 @BOND 1 2 1 1 2 4 5 ar 3 4 3 ar 4 5 6 ar 5 9 10 2 6 10 11 am 7 10 12 1 8 13 12 2 9 13 3 1 10 3 8 ar 11 6 1 1 12 6 7 ar 13 8 7 ar 14 2 14 1 15 2 15 1 16 2 16 1 17 4 17 1 18 5 18 1 19 7 19 1 20 8 20 1 21 11 21 1 22 11 22 1 23 12 23 1 24 13 24 1 @MOLECULE FDBF03632 21 22 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.7940 -1.3040 0.0140 C.ar 1 UNK -0.0131 2 C1 -0.0060 -1.2160 -1.1250 C.ar 1 UNK -0.0539 3 C2 -1.3960 -1.2380 -1.0040 C.ar 1 UNK -0.0612 4 C3 -1.9630 -1.3510 0.2540 C.ar 1 UNK -0.0617 5 C4 -1.1840 -1.4410 1.3940 C.ar 1 UNK -0.0612 6 C5 0.2050 -1.4170 1.2730 C.ar 1 UNK -0.0539 7 O 4.3060 -2.0290 -0.3570 O.2 1 UNK -0.3593 8 N 4.4040 -0.6470 -0.2490 N.ar 1 UNK -0.0859 9 C6 3.1460 -0.2220 -0.1020 C.ar 1 UNK 0.0780 10 C7 2.2250 -1.2790 -0.1100 C.ar 1 UNK 0.0437 11 C8 3.0010 -2.3930 -0.2730 C.ar 1 UNK 0.1419 12 C9 2.7250 -3.8340 -0.3700 C.3 1 UNK -0.0031 13 H 0.4298 -1.1346 -2.0569 H 1 UNK 0.0624 14 H1 -1.9942 -1.1708 -1.8422 H 1 UNK 0.0618 15 H2 -2.9910 -1.3685 0.3436 H 1 UNK 0.0618 16 H3 -1.6258 -1.5249 2.3229 H 1 UNK 0.0618 17 H4 0.7973 -1.4829 2.1155 H 1 UNK 0.0624 18 H5 2.8825 0.7700 0.0051 H 1 UNK 0.0870 19 H6 3.6449 -4.3656 -0.4967 H 1 UNK 0.0309 20 H7 2.0875 -4.0194 -1.2091 H 1 UNK 0.0309 21 H8 2.2418 -4.1656 0.5252 H 1 UNK 0.0309 @BOND 1 2 3 ar 2 2 1 ar 3 3 4 ar 4 12 11 1 5 7 11 ar 6 7 8 ar 7 11 10 ar 8 8 9 ar 9 10 9 ar 10 10 1 1 11 1 6 ar 12 4 5 ar 13 6 5 ar 14 2 13 1 15 3 14 1 16 4 15 1 17 5 16 1 18 6 17 1 19 9 18 1 20 12 19 1 21 12 20 1 22 12 21 1 @MOLECULE FDBF03633 14 14 0 0 0 SMALL GASTEIGER @ATOM 1 Cl 4.9960 -1.2990 1.2090 Cl 1 UNK -0.0834 2 C 3.5320 -0.5780 0.6620 C.ar 1 UNK 0.0447 3 C1 3.3450 -0.3210 -0.6960 C.ar 1 UNK 0.0018 4 C2 2.1580 0.2640 -1.1380 C.ar 1 UNK 0.1596 5 C3 1.1580 0.5910 -0.2220 C.ar 1 UNK 0.1583 6 C4 1.3450 0.3340 1.1360 C.ar 1 UNK -0.0152 7 C5 2.5320 -0.2500 1.5780 C.ar 1 UNK -0.0397 8 O 1.9870 0.5100 -2.4670 O.3 1 UNK -0.5033 9 O1 -0.0040 1.1640 -0.6410 O.3 1 UNK -0.5033 10 H 4.0845 -0.5635 -1.3738 H 1 UNK 0.0670 11 H1 0.6052 0.5759 1.8137 H 1 UNK 0.0656 12 H2 2.6706 -0.4396 2.5829 H 1 UNK 0.0633 13 H3 2.6638 0.2872 -3.0756 H 1 UNK 0.2923 14 H4 -0.1378 1.3401 -1.5515 H 1 UNK 0.2923 @BOND 1 8 4 1 2 4 3 ar 3 4 5 ar 4 3 2 ar 5 9 5 1 6 5 6 ar 7 2 1 1 8 2 7 ar 9 6 7 ar 10 3 10 1 11 6 11 1 12 7 12 1 13 8 13 1 14 9 14 1 @MOLECULE FDBF03634 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 Cl -1.9930 2.6480 1.0550 Cl 1 UNK -0.0797 2 C -2.1750 1.0680 0.3860 C.ar 1 UNK 0.0837 3 C1 -1.1830 0.4850 -0.3840 C.ar 1 UNK 0.1352 4 C2 -1.3350 -0.7820 -0.9200 C.ar 1 UNK -0.0173 5 C3 -2.5130 -1.4880 -0.6780 C.ar 1 UNK -0.0399 6 C4 -3.5220 -0.9170 0.0960 C.ar 1 UNK 0.0426 7 Cl1 -4.9750 -1.7900 0.3950 Cl 1 UNK -0.0835 8 C5 -3.3540 0.3620 0.6280 C.ar 1 UNK -0.0215 9 O -0.0040 1.1640 -0.6410 O.3 1 UNK -0.5053 10 H -0.5848 -1.1997 -1.4925 H 1 UNK 0.0655 11 H1 -2.6378 -2.4336 -1.0721 H 1 UNK 0.0633 12 H2 -4.1013 0.7855 1.2001 H 1 UNK 0.0648 13 H3 0.6631 0.7634 -1.1629 H 1 UNK 0.2922 @BOND 1 4 5 ar 2 4 3 ar 3 5 6 ar 4 9 3 1 5 3 2 ar 6 6 7 1 7 6 8 ar 8 2 8 ar 9 2 1 1 10 4 10 1 11 5 11 1 12 8 12 1 13 9 13 1 @MOLECULE FDBF03635 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 Cl 4.9960 -1.2990 1.2090 Cl 1 UNK -0.0834 2 C 3.5320 -0.5780 0.6620 C.ar 1 UNK 0.0444 3 C1 3.3450 -0.3210 -0.6960 C.ar 1 UNK -0.0018 4 C2 2.1580 0.2640 -1.1380 C.ar 1 UNK 0.1182 5 C3 1.1580 0.5910 -0.2220 C.ar 1 UNK -0.0201 6 C4 1.3450 0.3340 1.1360 C.ar 1 UNK -0.0569 7 C5 2.5320 -0.2500 1.5780 C.ar 1 UNK -0.0432 8 O 1.9870 0.5100 -2.4670 O.3 1 UNK -0.5067 9 H 4.0845 -0.5635 -1.3738 H 1 UNK 0.0669 10 H1 0.2798 1.0231 -0.5492 H 1 UNK 0.0654 11 H2 0.6052 0.5759 1.8137 H 1 UNK 0.0619 12 H3 2.6706 -0.4396 2.5829 H 1 UNK 0.0632 13 H4 2.6638 0.2872 -3.0756 H 1 UNK 0.2921 @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 3 9 1 10 5 10 1 11 6 11 1 12 7 12 1 13 8 13 1 @MOLECULE FDBF03636 20 20 0 0 0 SMALL GASTEIGER @ATOM 1 O -1.5030 1.4840 -0.2750 O.2 1 UNK -0.2790 2 C -1.7670 0.2860 -0.1340 C.2 1 UNK 0.2065 3 N -0.7460 -0.7170 0.0200 N.am 1 UNK -0.2770 4 C1 -1.1910 -2.1350 0.1830 C.3 1 UNK 0.0080 5 C2 0.6070 -0.3780 0.0180 C.ar 1 UNK 0.0359 6 C3 1.0140 0.8720 0.4830 C.ar 1 UNK -0.0368 7 C4 2.3670 1.2110 0.4810 C.ar 1 UNK -0.0184 8 C5 3.3130 0.2990 0.0130 C.ar 1 UNK 0.1170 9 C6 2.9070 -0.9510 -0.4520 C.ar 1 UNK -0.0184 10 C7 1.5540 -1.2900 -0.4500 C.ar 1 UNK -0.0368 11 O1 4.6340 0.6290 0.0130 O.3 1 UNK -0.5068 12 H -2.7565 -0.0071 -0.1263 H 1 UNK 0.1257 13 H1 -2.2598 -2.1787 0.1567 H 1 UNK 0.0432 14 H2 -0.8415 -2.5129 1.1211 H 1 UNK 0.0432 15 H3 -0.7901 -2.7283 -0.6121 H 1 UNK 0.0432 16 H4 0.3138 1.5467 0.8288 H 1 UNK 0.0637 17 H5 2.6680 2.1360 0.8256 H 1 UNK 0.0655 18 H6 3.6075 -1.6255 -0.7977 H 1 UNK 0.0655 19 H7 1.2533 -2.2151 -0.7946 H 1 UNK 0.0637 20 H8 5.2699 0.0167 -0.3013 H 1 UNK 0.2921 @BOND 1 9 10 ar 2 9 8 ar 3 10 5 ar 4 1 2 2 5 2 3 am 6 8 11 1 7 8 7 ar 8 5 3 1 9 5 6 ar 10 3 4 1 11 7 6 ar 12 2 12 1 13 4 13 1 14 4 14 1 15 4 15 1 16 6 16 1 17 7 17 1 18 9 18 1 19 10 19 1 20 11 20 1 @MOLECULE FDBF03637 5 4 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.7840 -0.8520 -0.1470 C.3 1 UNK -0.0776 2 H 2.4273 -1.3205 0.7464 H 1 UNK 0.0194 3 H1 2.4273 0.1560 -0.1880 H 1 UNK 0.0194 4 H2 2.4273 -1.3915 -0.9994 H 1 UNK 0.0194 5 H3 3.8540 -0.8520 -0.1470 H 1 UNK 0.0194 @BOND 1 1 5 1 2 1 4 1 3 1 3 1 4 1 2 1 @MOLECULE FDBF03638 15 15 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.8700 0.6540 -0.2370 C.ar 1 UNK -0.0504 2 C1 3.5620 1.3530 0.7380 C.ar 1 UNK -0.0588 3 H 4.0142 0.8509 1.5180 H 1 UNK 0.0620 4 C2 3.6410 2.7440 0.6540 C.ar 1 UNK -0.0615 5 H1 4.1539 3.2760 1.3743 H 1 UNK 0.0618 6 C3 3.0270 3.4150 -0.4030 C.ar 1 UNK -0.0617 7 H2 3.0853 4.4435 -0.4647 H 1 UNK 0.0618 8 C4 2.3340 2.6960 -1.3770 C.ar 1 UNK -0.0615 9 H3 1.8796 3.1927 -2.1592 H 1 UNK 0.0618 10 C5 2.7840 -0.8520 -0.1470 C.3 1 UNK -0.0397 11 H4 3.7697 -1.2677 -0.1718 H 1 UNK 0.0278 12 H5 2.3036 -1.1277 0.7684 H 1 UNK 0.0278 13 H6 2.2179 -1.2270 -0.9739 H 1 UNK 0.0278 14 C6 2.2550 1.3060 -1.2940 C.ar 1 UNK -0.0588 15 H7 1.7441 0.7688 -2.0119 H 1 UNK 0.0620 @BOND 1 8 14 ar 2 8 6 ar 3 14 1 ar 4 6 4 ar 5 1 10 1 6 1 2 ar 7 4 2 ar 8 14 15 1 9 8 9 1 10 6 7 1 11 4 5 1 12 2 3 1 13 10 13 1 14 10 12 1 15 10 11 1 @MOLECULE FDBF03639 28 28 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.4020 1.3430 0.5290 C.3 1 UNK 0.0871 2 C1 -1.4100 2.5700 0.7520 C.3 1 UNK 0.0367 3 O -2.1150 1.5990 -0.0130 O.3 1 UNK -0.3777 4 N -5.4240 -0.0070 0.1990 N.4 1 UNK 0.2369 5 C2 -6.3820 1.0480 -0.1630 C.3 1 UNK -0.0318 6 C3 -7.7640 0.7640 0.4280 C.3 1 UNK -0.0123 7 C4 -8.2780 -0.6070 0.0040 C.3 1 UNK -0.0434 8 C5 -7.2420 -1.6820 0.3090 C.3 1 UNK -0.0123 9 C6 -5.8770 -1.3210 -0.2780 C.3 1 UNK -0.0318 10 C7 -4.0980 0.3020 -0.3330 C.3 1 UNK -0.0079 11 H -3.3045 0.9750 1.5290 H 1 UNK 0.0613 12 H1 -3.9764 2.2456 0.5441 H 1 UNK 0.0613 13 H2 -0.4474 2.7374 0.3158 H 1 UNK 0.0524 14 H3 -1.2906 2.2161 1.7547 H 1 UNK 0.0524 15 H4 -1.9619 3.4866 0.7607 H 1 UNK 0.0524 16 H5 -5.3666 -0.0448 1.2167 H 1 UNK 0.2034 17 H6 -6.4612 1.0972 -1.2289 H 1 UNK 0.0814 18 H7 -6.0285 1.9777 0.2314 H 1 UNK 0.0814 19 H8 -8.4486 1.5129 0.0885 H 1 UNK 0.0317 20 H9 -7.6841 0.7790 1.4949 H 1 UNK 0.0317 21 H10 -9.1797 -0.8254 0.5370 H 1 UNK 0.0269 22 H11 -8.4661 -0.5960 -1.0493 H 1 UNK 0.0269 23 H12 -7.1489 -1.7852 1.3699 H 1 UNK 0.0317 24 H13 -7.5677 -2.6001 -0.1337 H 1 UNK 0.0317 25 H14 -5.1640 -2.0633 0.0145 H 1 UNK 0.0814 26 H15 -5.9660 -1.2824 -1.3436 H 1 UNK 0.0814 27 H16 -4.1986 0.6808 -1.3286 H 1 UNK 0.0837 28 H17 -3.5107 -0.5924 -0.3335 H 1 UNK 0.0837 @BOND 1 10 4 1 2 10 1 1 3 9 4 1 4 9 8 1 5 5 4 1 6 5 6 1 7 3 1 1 8 3 2 1 9 7 8 1 10 7 6 1 11 1 11 1 12 1 12 1 13 2 13 1 14 2 14 1 15 2 15 1 16 4 16 1 17 5 17 1 18 5 18 1 19 6 19 1 20 6 20 1 21 7 21 1 22 7 22 1 23 8 23 1 24 8 24 1 25 9 25 1 26 9 26 1 27 10 27 1 28 10 28 1 @MOLECULE FDBF03640 14 14 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.6770 0.7710 0.0070 O.2 1 UNK -0.4474 2 C 2.0020 -0.3450 -0.3410 C.ar 1 UNK 0.1823 3 N 2.6910 -1.4460 -0.4400 N.ar 1 UNK -0.2212 4 C1 3.9580 -1.0260 -0.1270 C.ar 1 UNK 0.0791 5 C2 3.9540 0.3190 0.1450 C.ar 1 UNK 0.1248 6 C3 4.9730 1.3030 0.5250 C.3 1 UNK -0.0045 7 C4 5.0860 -1.9690 -0.1170 C.3 1 UNK -0.0190 8 H 0.9859 -0.3267 -0.5205 H 1 UNK 0.1255 9 H1 4.5161 2.2638 0.6389 H 1 UNK 0.0308 10 H2 5.7226 1.3526 -0.2369 H 1 UNK 0.0308 11 H3 5.4238 1.0105 1.4503 H 1 UNK 0.0308 12 H4 4.7363 -2.9461 -0.3775 H 1 UNK 0.0294 13 H5 5.5208 -1.9946 0.8603 H 1 UNK 0.0294 14 H6 5.8217 -1.6526 -0.8265 H 1 UNK 0.0294 @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 1 8 2 8 1 9 6 9 1 10 6 10 1 11 6 11 1 12 7 12 1 13 7 13 1 14 7 14 1 @MOLECULE FDBF03642 24 25 0 0 0 SMALL GASTEIGER @ATOM 1 N -3.4070 0.4830 -0.6000 N.ar 1 UNK -0.3470 2 C -2.3430 1.3200 -0.4510 C.ar 1 UNK 0.1242 3 N1 -2.5380 2.4040 0.2560 N.ar 1 UNK -0.2392 4 C1 -3.9800 2.3230 0.6460 C.ar 1 UNK 0.0456 5 C2 -4.5440 1.0040 0.0970 C.ar 1 UNK 0.0213 6 N2 -0.2840 0.2190 -0.0830 N.pl3 1 UNK -0.3367 7 C3 -1.0130 0.9940 -1.0470 C.3 1 UNK 0.0672 8 C4 -0.3440 -1.1850 -0.0650 C.ar 1 UNK 0.0275 9 C5 -0.8010 -1.8530 1.0730 C.ar 1 UNK -0.0408 10 C6 -0.8620 -3.2470 1.0910 C.ar 1 UNK -0.0600 11 C7 -0.4660 -3.9760 -0.0290 C.ar 1 UNK -0.0616 12 C8 -0.0090 -3.3130 -1.1680 C.ar 1 UNK -0.0600 13 C9 0.0520 -1.9190 -1.1860 C.ar 1 UNK -0.0408 14 H -3.3959 -0.3577 -1.1123 H 1 UNK 0.1665 15 H1 -4.5032 3.0284 1.1879 H 1 UNK 0.0845 16 H2 -5.4885 0.6016 0.2022 H 1 UNK 0.0823 17 H3 0.2727 0.6834 0.5831 H 1 UNK 0.1465 18 H4 -0.4811 1.8958 -1.2678 H 1 UNK 0.0541 19 H5 -1.1334 0.4448 -1.9574 H 1 UNK 0.0541 20 H6 -1.0944 -1.3143 1.9029 H 1 UNK 0.0636 21 H7 -1.2002 -3.7380 1.9333 H 1 UNK 0.0618 22 H8 -0.5109 -5.0069 -0.0156 H 1 UNK 0.0618 23 H9 0.2839 -3.8532 -1.9971 H 1 UNK 0.0618 24 H10 0.3903 -1.4292 -2.0290 H 1 UNK 0.0636 @BOND 1 13 12 ar 2 13 8 ar 3 12 11 ar 4 7 2 1 5 7 6 1 6 1 2 ar 7 1 5 ar 8 2 3 ar 9 6 8 1 10 8 9 ar 11 11 10 ar 12 5 4 ar 13 3 4 ar 14 9 10 ar 15 1 14 1 16 4 15 1 17 5 16 1 18 6 17 1 19 7 18 1 20 7 19 1 21 9 20 1 22 10 21 1 23 11 22 1 24 12 23 1 25 13 24 1 @MOLECULE FDBF03643 27 28 0 0 0 SMALL GASTEIGER @ATOM 1 N -3.4070 0.4830 -0.6000 N.ar 1 UNK -0.3470 2 C -2.3430 1.3200 -0.4510 C.ar 1 UNK 0.1244 3 N1 -2.5380 2.4040 0.2560 N.ar 1 UNK -0.2392 4 C1 -3.9800 2.3230 0.6460 C.ar 1 UNK 0.0456 5 C2 -4.5440 1.0040 0.0970 C.ar 1 UNK 0.0213 6 N2 -0.2840 0.2190 -0.0830 N.pl3 1 UNK -0.3257 7 C3 0.5560 0.9180 0.8970 C.3 1 UNK 0.0011 8 C4 -1.0130 0.9940 -1.0470 C.3 1 UNK 0.0697 9 C5 -0.3440 -1.1850 -0.0650 C.ar 1 UNK 0.0298 10 C6 -0.8010 -1.8530 1.0730 C.ar 1 UNK -0.0407 11 C7 -0.8620 -3.2470 1.0910 C.ar 1 UNK -0.0600 12 C8 -0.4660 -3.9760 -0.0290 C.ar 1 UNK -0.0616 13 C9 -0.0090 -3.3130 -1.1680 C.ar 1 UNK -0.0600 14 C10 0.0520 -1.9190 -1.1860 C.ar 1 UNK -0.0407 15 H -3.3959 -0.3577 -1.1123 H 1 UNK 0.1665 16 H1 -4.5032 3.0284 1.1879 H 1 UNK 0.0845 17 H2 -5.4885 0.6016 0.2022 H 1 UNK 0.0823 18 H3 0.4837 1.9740 0.7401 H 1 UNK 0.0428 19 H4 1.5736 0.6088 0.7795 H 1 UNK 0.0428 20 H5 0.2231 0.6807 1.8858 H 1 UNK 0.0428 21 H6 -0.4811 1.8958 -1.2678 H 1 UNK 0.0543 22 H7 -1.1334 0.4448 -1.9574 H 1 UNK 0.0543 23 H8 -1.0944 -1.3143 1.9029 H 1 UNK 0.0636 24 H9 -1.2002 -3.7380 1.9333 H 1 UNK 0.0618 25 H10 -0.5109 -5.0069 -0.0156 H 1 UNK 0.0618 26 H11 0.2839 -3.8532 -1.9971 H 1 UNK 0.0618 27 H12 0.3903 -1.4292 -2.0290 H 1 UNK 0.0636 @BOND 1 14 13 ar 2 14 9 ar 3 13 12 ar 4 8 2 1 5 8 6 1 6 1 2 ar 7 1 5 ar 8 2 3 ar 9 6 9 1 10 6 7 1 11 9 10 ar 12 12 11 ar 13 5 4 ar 14 3 4 ar 15 10 11 ar 16 1 15 1 17 4 16 1 18 5 17 1 19 7 18 1 20 7 19 1 21 7 20 1 22 8 21 1 23 8 22 1 24 10 23 1 25 11 24 1 26 12 25 1 27 13 26 1 28 14 27 1 @MOLECULE FDBF03644 18 18 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.4790 0.3530 1.5520 C.3 1 UNK -0.0094 2 Cl -5.7560 0.7330 -1.2830 Cl 1 UNK -0.0835 3 C1 -4.2440 0.6250 -0.4690 C.ar 1 UNK 0.0410 4 C2 -3.4940 1.7770 -0.2330 C.ar 1 UNK -0.0430 5 C3 -2.2680 1.6880 0.4250 C.ar 1 UNK -0.0522 6 C4 -1.8010 0.4480 0.8420 C.ar 1 UNK -0.0029 7 C5 -2.5400 -0.7050 0.6120 C.ar 1 UNK -0.0522 8 C6 -3.7670 -0.6160 -0.0470 C.ar 1 UNK -0.0430 9 N 0.6060 0.1550 0.5900 N.4 1 UNK 0.2218 10 H -0.3060 1.2576 2.0967 H 1 UNK 0.0866 11 H1 -0.5047 -0.4813 2.2214 H 1 UNK 0.0866 12 H2 -3.8465 2.6952 -0.5454 H 1 UNK 0.0632 13 H3 -1.7107 2.5385 0.6012 H 1 UNK 0.0623 14 H4 -2.1843 -1.6214 0.9262 H 1 UNK 0.0623 15 H5 -4.3215 -1.4685 -0.2221 H 1 UNK 0.0632 16 H6 0.6387 0.9460 -0.0532 H 1 UNK 0.1997 17 H7 0.4421 -0.7038 0.0647 H 1 UNK 0.1997 18 H8 1.4934 0.0848 1.0880 H 1 UNK 0.1997 @BOND 1 2 3 1 2 3 4 ar 3 3 8 ar 4 4 5 ar 5 8 7 ar 6 5 6 ar 7 9 1 1 8 7 6 ar 9 6 1 1 10 1 10 1 11 1 11 1 12 4 12 1 13 5 13 1 14 7 14 1 15 8 15 1 16 9 16 1 17 9 17 1 18 9 18 1 @MOLECULE FDBF03645 21 21 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.4790 0.3530 1.5520 C.3 1 UNK -0.0080 2 C1 1.2920 1.3150 0.0740 C.3 1 UNK -0.0445 3 Cl -5.7560 0.7330 -1.2830 Cl 1 UNK -0.0835 4 C2 -4.2440 0.6250 -0.4690 C.ar 1 UNK 0.0410 5 C3 -3.4940 1.7770 -0.2330 C.ar 1 UNK -0.0430 6 C4 -2.2680 1.6880 0.4250 C.ar 1 UNK -0.0522 7 C5 -1.8010 0.4480 0.8420 C.ar 1 UNK -0.0029 8 C6 -2.5400 -0.7050 0.6120 C.ar 1 UNK -0.0522 9 C7 -3.7670 -0.6160 -0.0470 C.ar 1 UNK -0.0430 10 N 0.6060 0.1550 0.5900 N.4 1 UNK 0.2281 11 H -0.3060 1.2576 2.0967 H 1 UNK 0.0866 12 H1 -0.5047 -0.4813 2.2214 H 1 UNK 0.0866 13 H2 2.0519 1.0041 -0.6121 H 1 UNK 0.0777 14 H3 1.7403 1.8534 0.8828 H 1 UNK 0.0777 15 H4 0.5924 1.9477 -0.4312 H 1 UNK 0.0777 16 H5 -3.8465 2.6952 -0.5454 H 1 UNK 0.0632 17 H6 -1.7107 2.5385 0.6012 H 1 UNK 0.0623 18 H7 -2.1843 -1.6214 0.9262 H 1 UNK 0.0623 19 H8 -4.3215 -1.4685 -0.2221 H 1 UNK 0.0632 20 H9 1.3065 -0.4316 1.0434 H 1 UNK 0.2014 21 H10 0.1441 -0.2446 -0.2270 H 1 UNK 0.2014 @BOND 1 3 4 1 2 4 5 ar 3 4 9 ar 4 5 6 ar 5 9 8 ar 6 2 10 1 7 6 7 ar 8 10 1 1 9 8 7 ar 10 7 1 1 11 1 11 1 12 1 12 1 13 2 13 1 14 2 14 1 15 2 15 1 16 5 16 1 17 6 17 1 18 8 18 1 19 9 19 1 20 10 20 1 21 10 21 1 @MOLECULE FDBF03648 25 27 0 0 0 SMALL GASTEIGER @ATOM 1 S 2.6620 -1.0410 0.9030 S.3 1 UNK -0.0841 2 C 1.2600 -1.9710 0.3220 C.ar 1 UNK 0.0342 3 C1 0.1140 -1.3610 -0.2240 C.ar 1 UNK 0.0487 4 N 0.0270 0.0460 -0.3590 N.pl3 1 UNK -0.2864 5 C2 1.1060 0.9700 -0.2790 C.ar 1 UNK 0.1391 6 N1 0.9390 2.2470 -0.7320 N.ar 1 UNK -0.2389 7 C3 1.9700 3.1180 -0.6670 C.ar 1 UNK 0.0298 8 C4 3.2090 2.7990 -0.1630 C.ar 1 UNK -0.0424 9 C5 3.3890 1.5070 0.3030 C.ar 1 UNK -0.0432 10 C6 2.3410 0.5760 0.2490 C.ar 1 UNK 0.0530 11 C7 -0.9240 -2.2210 -0.6460 C.ar 1 UNK -0.0392 12 C8 -0.8380 -3.6110 -0.5180 C.ar 1 UNK -0.0599 13 C9 0.2940 -4.1860 0.0350 C.ar 1 UNK -0.0606 14 C10 1.3400 -3.3700 0.4520 C.ar 1 UNK -0.0462 15 C11 -1.2620 0.6250 -0.7610 C.3 1 UNK 0.0072 16 H 1.8189 4.0775 -1.0155 H 1 UNK 0.0830 17 H1 3.9724 3.4928 -0.1332 H 1 UNK 0.0633 18 H2 4.3023 1.2268 0.6934 H 1 UNK 0.0630 19 H3 -1.7740 -1.8100 -1.0626 H 1 UNK 0.0636 20 H4 -1.6177 -4.2079 -0.8355 H 1 UNK 0.0618 21 H5 0.3607 -5.2108 0.1367 H 1 UNK 0.0618 22 H6 2.1859 -3.7959 0.8621 H 1 UNK 0.0629 23 H7 -1.1719 1.6896 -0.8200 H 1 UNK 0.0432 24 H8 -2.0086 0.3698 -0.0382 H 1 UNK 0.0432 25 H9 -1.5443 0.2374 -1.7175 H 1 UNK 0.0432 @BOND 1 15 4 1 2 6 7 ar 3 6 5 ar 4 7 8 ar 5 11 12 ar 6 11 3 ar 7 12 13 ar 8 4 5 1 9 4 3 1 10 5 10 ar 11 3 2 ar 12 8 9 ar 13 13 14 ar 14 10 9 ar 15 10 1 1 16 2 14 ar 17 2 1 1 18 7 16 1 19 8 17 1 20 9 18 1 21 11 19 1 22 12 20 1 23 13 21 1 24 14 22 1 25 15 23 1 26 15 24 1 27 15 25 1 @MOLECULE FDBF03649 21 23 0 0 0 SMALL GASTEIGER @ATOM 1 S 2.6620 -1.0410 0.9030 S.3 1 UNK -0.0836 2 C 1.2600 -1.9710 0.3220 C.ar 1 UNK 0.0382 3 C1 0.1140 -1.3610 -0.2240 C.ar 1 UNK 0.0800 4 N 0.0270 0.0460 -0.3590 N.2 1 UNK -0.2263 5 C2 1.1060 0.9700 -0.2790 C.ar 1 UNK 0.1670 6 N1 0.9390 2.2470 -0.7320 N.ar 1 UNK -0.2353 7 C3 1.9700 3.1180 -0.6670 C.ar 1 UNK 0.0300 8 C4 3.2090 2.7990 -0.1630 C.ar 1 UNK -0.0424 9 C5 3.3890 1.5070 0.3030 C.ar 1 UNK -0.0430 10 C6 2.3410 0.5760 0.2490 C.ar 1 UNK 0.0569 11 C7 -0.9240 -2.2210 -0.6460 C.ar 1 UNK -0.0351 12 C8 -0.8380 -3.6110 -0.5180 C.ar 1 UNK -0.0597 13 C9 0.2940 -4.1860 0.0350 C.ar 1 UNK -0.0606 14 C10 1.3400 -3.3700 0.4520 C.ar 1 UNK -0.0459 15 H 1.8189 4.0775 -1.0155 H 1 UNK 0.0830 16 H1 3.9724 3.4928 -0.1332 H 1 UNK 0.0633 17 H2 4.3023 1.2268 0.6934 H 1 UNK 0.0630 18 H3 -1.7740 -1.8100 -1.0626 H 1 UNK 0.0639 19 H4 -1.6177 -4.2079 -0.8355 H 1 UNK 0.0618 20 H5 0.3607 -5.2108 0.1367 H 1 UNK 0.0618 21 H6 2.1859 -3.7959 0.8621 H 1 UNK 0.0629 @BOND 1 1 2 2 2 1 10 1 3 2 3 ar 4 2 14 ar 5 3 4 2 6 3 11 ar 7 4 5 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 12 13 ar 16 13 14 ar 17 7 15 1 18 8 16 1 19 9 17 1 20 11 18 1 21 12 19 1 22 13 20 1 23 14 21 1 @MOLECULE FDBF03650 25 25 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.4530 0.8680 0.1020 C.ar 1 UNK -0.0034 2 C1 -0.9290 -0.4010 0.3110 C.ar 1 UNK 0.1205 3 C2 -1.7300 -1.5300 0.2030 C.ar 1 UNK -0.0170 4 C3 -3.0790 -1.3880 -0.1200 C.ar 1 UNK -0.0470 5 C4 -3.6160 -0.1180 -0.3320 C.ar 1 UNK -0.0583 6 C5 -2.8020 1.0100 -0.2210 C.ar 1 UNK -0.0546 7 C6 -3.9490 -2.5940 -0.2380 C.3 1 UNK -0.0396 8 C7 -0.5970 2.0860 0.2160 C.3 1 UNK -0.0181 9 C8 -1.0660 3.0300 1.3380 C.3 1 UNK -0.0585 10 C9 -0.4970 2.8600 -1.1120 C.3 1 UNK -0.0585 11 O 0.3990 -0.5590 0.6300 O.3 1 UNK -0.5065 12 H -1.3296 -2.4680 0.3607 H 1 UNK 0.0657 13 H1 -4.6145 -0.0128 -0.5707 H 1 UNK 0.0620 14 H2 -3.1986 1.9497 -0.3780 H 1 UNK 0.0622 15 H3 -4.9443 -2.2925 -0.4900 H 1 UNK 0.0278 16 H4 -3.9605 -3.1182 0.6948 H 1 UNK 0.0278 17 H5 -3.5663 -3.2363 -1.0034 H 1 UNK 0.0278 18 H6 0.3787 1.7261 0.4676 H 1 UNK 0.0345 19 H7 -2.0420 3.4023 1.1062 H 1 UNK 0.0235 20 H8 -0.3829 3.8491 1.4238 H 1 UNK 0.0235 21 H9 -1.0991 2.4947 2.2639 H 1 UNK 0.0235 22 H10 -1.4638 3.2297 -1.3831 H 1 UNK 0.0235 23 H11 -0.1369 2.2069 -1.8792 H 1 UNK 0.0235 24 H12 0.1792 3.6811 -0.9962 H 1 UNK 0.0235 25 H13 0.9548 0.1914 0.7072 H 1 UNK 0.2921 @BOND 1 10 8 1 2 5 6 ar 3 5 4 ar 4 7 4 1 5 6 1 ar 6 4 3 ar 7 1 8 1 8 1 2 ar 9 3 2 ar 10 8 9 1 11 2 11 1 12 3 12 1 13 5 13 1 14 6 14 1 15 7 15 1 16 7 16 1 17 7 17 1 18 8 18 1 19 9 19 1 20 9 20 1 21 9 21 1 22 10 22 1 23 10 23 1 24 10 24 1 25 11 25 1 @MOLECULE FDBF03651 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 N 3.0370 0.1780 -0.9600 N.ar 1 UNK -0.3464 2 C 2.5880 -0.8200 -0.1490 C.ar 1 UNK 0.1327 3 N1 3.4330 -1.2900 0.7340 N.ar 1 UNK -0.2384 4 C1 4.6840 -0.5090 0.4840 C.ar 1 UNK 0.0456 5 C2 4.3920 0.5050 -0.6330 C.ar 1 UNK 0.0214 6 O 0.3990 -0.5590 0.6300 O.3 1 UNK -0.3874 7 C3 1.1880 -1.3280 -0.2520 C.3 1 UNK 0.1018 8 H 2.5072 0.6112 -1.6677 H 1 UNK 0.1666 9 H1 5.5838 -0.6298 0.9748 H 1 UNK 0.0845 10 H2 5.0072 1.2275 -1.0385 H 1 UNK 0.0823 11 H3 -0.5213 -0.8629 0.5891 H 1 UNK 0.2100 12 H4 1.1510 -2.3600 0.0281 H 1 UNK 0.0638 13 H5 0.8266 -1.2447 -1.2557 H 1 UNK 0.0638 @BOND 1 1 5 ar 2 1 2 ar 3 5 4 ar 4 7 2 1 5 7 6 1 6 2 3 ar 7 4 3 ar 8 1 8 1 9 4 9 1 10 5 10 1 11 6 11 1 12 7 12 1 13 7 13 1 @MOLECULE FDBF03652 26 27 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.4530 0.8680 0.1020 C.ar 1 UNK -0.0199 2 C1 -0.9290 -0.4010 0.3110 C.ar 1 UNK 0.1214 3 C2 -1.7300 -1.5300 0.2030 C.ar 1 UNK -0.0170 4 C3 -3.0790 -1.3880 -0.1200 C.ar 1 UNK -0.0470 5 C4 -3.6160 -0.1180 -0.3320 C.ar 1 UNK -0.0586 6 C5 -2.8020 1.0100 -0.2210 C.ar 1 UNK -0.0581 7 C6 -3.9490 -2.5940 -0.2380 C.3 1 UNK -0.0396 8 N 3.0370 0.1780 -0.9600 N.ar 1 UNK -0.3456 9 C7 2.5880 -0.8200 -0.1490 C.ar 1 UNK 0.1449 10 N1 3.4330 -1.2900 0.7340 N.ar 1 UNK -0.2373 11 C8 4.6840 -0.5090 0.4840 C.ar 1 UNK 0.0456 12 C9 4.3920 0.5050 -0.6330 C.ar 1 UNK 0.0214 13 O 0.3990 -0.5590 0.6300 O.3 1 UNK -0.4843 14 C10 1.1880 -1.3280 -0.2520 C.3 1 UNK 0.1468 15 H -0.8482 1.7001 0.1852 H 1 UNK 0.0654 16 H1 -1.3296 -2.4680 0.3607 H 1 UNK 0.0657 17 H2 -4.6145 -0.0128 -0.5707 H 1 UNK 0.0620 18 H3 -3.1986 1.9497 -0.3780 H 1 UNK 0.0619 19 H4 -4.9443 -2.2925 -0.4900 H 1 UNK 0.0278 20 H5 -3.9605 -3.1182 0.6948 H 1 UNK 0.0278 21 H6 -3.5663 -3.2363 -1.0034 H 1 UNK 0.0278 22 H7 2.5072 0.6112 -1.6677 H 1 UNK 0.1666 23 H8 5.5838 -0.6298 0.9748 H 1 UNK 0.0845 24 H9 5.0072 1.2275 -1.0385 H 1 UNK 0.0823 25 H10 1.1510 -2.3600 0.0281 H 1 UNK 0.0779 26 H11 0.8266 -1.2447 -1.2557 H 1 UNK 0.0779 @BOND 1 8 12 ar 2 8 9 ar 3 12 11 ar 4 5 6 ar 5 5 4 ar 6 14 9 1 7 14 13 1 8 7 4 1 9 6 1 ar 10 9 10 ar 11 4 3 ar 12 1 2 ar 13 3 2 ar 14 2 13 1 15 11 10 ar 16 1 15 1 17 3 16 1 18 5 17 1 19 6 18 1 20 7 19 1 21 7 20 1 22 7 21 1 23 8 22 1 24 11 23 1 25 12 24 1 26 14 25 1 27 14 26 1 @MOLECULE FDBF03653 18 17 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.0240 0.6100 2.4820 C.3 1 UNK 0.0002 2 O 0.7650 2.7030 -1.2450 O.3 1 UNK -0.4554 3 C1 1.0200 1.8280 -2.2710 C.2 1 UNK 0.3044 4 O1 2.0530 1.1920 -2.4260 O.2 1 UNK -0.2512 5 C2 1.7970 2.8680 -0.2970 C.3 1 UNK 0.1680 6 C3 -0.1580 1.7530 -3.1940 C.3 1 UNK 0.0332 7 O2 0.5630 1.4290 1.1910 O.2 1 UNK -0.2721 8 C4 1.6510 1.8710 0.8330 C.2 1 UNK 0.2505 9 N 2.8790 1.5360 1.3920 N.am 1 UNK -0.3156 10 H 4.0594 0.5164 2.7351 H 1 UNK 0.0426 11 H1 2.6400 -0.3456 2.1917 H 1 UNK 0.0426 12 H2 2.4805 0.9700 3.3305 H 1 UNK 0.0426 13 H3 1.7521 3.8599 0.1019 H 1 UNK 0.0796 14 H4 2.7373 2.7042 -0.7806 H 1 UNK 0.0796 15 H5 0.0542 1.0681 -3.9882 H 1 UNK 0.0342 16 H6 -0.3538 2.7226 -3.6019 H 1 UNK 0.0342 17 H7 -1.0156 1.4147 -2.6510 H 1 UNK 0.0342 18 H8 3.6903 1.9540 1.0228 H 1 UNK 0.1485 @BOND 1 6 3 1 2 4 3 2 3 3 2 1 4 2 5 1 5 5 8 1 6 8 7 2 7 8 9 am 8 9 1 1 9 1 10 1 10 1 11 1 11 1 12 1 12 5 13 1 13 5 14 1 14 6 15 1 15 6 16 1 16 6 17 1 17 9 18 1 @MOLECULE FDBF03654 32 33 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.5850 -1.8590 -0.3700 C.3 1 UNK -0.0058 2 C1 -1.1070 -2.0380 -0.5980 C.ar 1 UNK 0.0005 3 C2 -0.2110 -1.8560 0.4550 C.ar 1 UNK -0.0120 4 C3 1.1570 -2.0220 0.2430 C.ar 1 UNK 0.1173 5 C4 1.6300 -2.3700 -1.0220 C.ar 1 UNK -0.0202 6 C5 0.7340 -2.5520 -2.0750 C.ar 1 UNK -0.0579 7 C6 -0.6340 -2.3860 -1.8640 C.ar 1 UNK -0.0533 8 O 2.0310 -1.8460 1.2710 O.3 1 UNK -0.5068 9 N -2.8740 -0.6540 0.4070 N.4 1 UNK 0.2385 10 C7 -2.8320 0.5360 -0.4540 C.3 1 UNK -0.0316 11 C8 -3.0840 1.8110 0.3530 C.3 1 UNK -0.0123 12 C9 -4.4040 1.7350 1.1120 C.3 1 UNK -0.0434 13 C10 -4.4700 0.4550 1.9380 C.3 1 UNK -0.0123 14 C11 -4.1740 -0.7760 1.0810 C.3 1 UNK -0.0316 15 H -2.9591 -2.7102 0.1595 H 1 UNK 0.0867 16 H1 -3.0586 -1.7602 -1.3244 H 1 UNK 0.0867 17 H2 -0.5605 -1.5984 1.3912 H 1 UNK 0.0659 18 H3 2.6426 -2.4928 -1.1787 H 1 UNK 0.0654 19 H4 1.0838 -2.8097 -3.0111 H 1 UNK 0.0619 20 H5 -1.2966 -2.5204 -2.6437 H 1 UNK 0.0622 21 H6 2.9504 -1.9575 1.1286 H 1 UNK 0.2921 22 H7 -2.1566 -0.5483 1.1243 H 1 UNK 0.2037 23 H8 -1.8686 0.5994 -0.9152 H 1 UNK 0.0814 24 H9 -3.5992 0.4461 -1.1944 H 1 UNK 0.0814 25 H10 -3.1139 2.6461 -0.3152 H 1 UNK 0.0317 26 H11 -2.2920 1.9227 1.0637 H 1 UNK 0.0317 27 H12 -5.2138 1.7453 0.4127 H 1 UNK 0.0269 28 H13 -4.4749 2.5761 1.7695 H 1 UNK 0.0269 29 H14 -3.7493 0.5118 2.7268 H 1 UNK 0.0317 30 H15 -5.4592 0.3600 2.3346 H 1 UNK 0.0317 31 H16 -4.1621 -1.6431 1.7079 H 1 UNK 0.0814 32 H17 -4.9360 -0.8605 0.3346 H 1 UNK 0.0814 @BOND 1 6 7 ar 2 6 5 ar 3 7 2 ar 4 5 4 ar 5 2 1 1 6 2 3 ar 7 10 11 1 8 10 9 1 9 1 9 1 10 4 3 ar 11 4 8 1 12 11 12 1 13 9 14 1 14 14 13 1 15 12 13 1 16 1 15 1 17 1 16 1 18 3 17 1 19 5 18 1 20 6 19 1 21 7 20 1 22 8 21 1 23 9 22 1 24 10 23 1 25 10 24 1 26 11 25 1 27 11 26 1 28 12 27 1 29 12 28 1 30 13 29 1 31 13 30 1 32 14 31 1 33 14 32 1 @MOLECULE FDBF03655 35 36 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.5850 -1.8590 -0.3700 C.3 1 UNK -0.0058 2 C1 -1.1070 -2.0380 -0.5980 C.ar 1 UNK 0.0005 3 C2 -0.2110 -1.8560 0.4550 C.ar 1 UNK -0.0118 4 C3 1.1570 -2.0220 0.2430 C.ar 1 UNK 0.1205 5 C4 1.6300 -2.3700 -1.0220 C.ar 1 UNK -0.0199 6 C5 0.7340 -2.5520 -2.0750 C.ar 1 UNK -0.0579 7 C6 -0.6340 -2.3860 -1.8640 C.ar 1 UNK -0.0533 8 C7 3.3390 -1.3810 0.9400 C.3 1 UNK 0.0788 9 O 2.0310 -1.8460 1.2710 O.3 1 UNK -0.4951 10 N -2.8740 -0.6540 0.4070 N.4 1 UNK 0.2385 11 C8 -2.8320 0.5360 -0.4540 C.3 1 UNK -0.0316 12 C9 -3.0840 1.8110 0.3530 C.3 1 UNK -0.0123 13 C10 -4.4040 1.7350 1.1120 C.3 1 UNK -0.0434 14 C11 -4.4700 0.4550 1.9380 C.3 1 UNK -0.0123 15 C12 -4.1740 -0.7760 1.0810 C.3 1 UNK -0.0316 16 H -2.9591 -2.7102 0.1595 H 1 UNK 0.0867 17 H1 -3.0586 -1.7602 -1.3244 H 1 UNK 0.0867 18 H2 -0.5605 -1.5984 1.3912 H 1 UNK 0.0659 19 H3 2.6426 -2.4928 -1.1787 H 1 UNK 0.0654 20 H4 1.0838 -2.8097 -3.0111 H 1 UNK 0.0619 21 H5 -1.2966 -2.5204 -2.6437 H 1 UNK 0.0622 22 H6 3.9206 -1.2864 1.8332 H 1 UNK 0.0660 23 H7 3.2675 -0.4282 0.4584 H 1 UNK 0.0660 24 H8 3.8096 -2.0797 0.2803 H 1 UNK 0.0660 25 H9 -2.1566 -0.5483 1.1243 H 1 UNK 0.2037 26 H10 -1.8686 0.5994 -0.9152 H 1 UNK 0.0814 27 H11 -3.5992 0.4461 -1.1944 H 1 UNK 0.0814 28 H12 -3.1139 2.6461 -0.3152 H 1 UNK 0.0317 29 H13 -2.2920 1.9227 1.0637 H 1 UNK 0.0317 30 H14 -5.2138 1.7453 0.4127 H 1 UNK 0.0269 31 H15 -4.4749 2.5761 1.7695 H 1 UNK 0.0269 32 H16 -3.7493 0.5118 2.7268 H 1 UNK 0.0317 33 H17 -5.4592 0.3600 2.3346 H 1 UNK 0.0317 34 H18 -4.1621 -1.6431 1.7079 H 1 UNK 0.0814 35 H19 -4.9360 -0.8605 0.3346 H 1 UNK 0.0814 @BOND 1 6 7 ar 2 6 5 ar 3 7 2 ar 4 5 4 ar 5 2 1 1 6 2 3 ar 7 11 12 1 8 11 10 1 9 1 10 1 10 4 3 ar 11 4 9 1 12 12 13 1 13 10 15 1 14 8 9 1 15 15 14 1 16 13 14 1 17 1 16 1 18 1 17 1 19 3 18 1 20 5 19 1 21 6 20 1 22 7 21 1 23 8 22 1 24 8 23 1 25 8 24 1 26 10 25 1 27 11 26 1 28 11 27 1 29 12 28 1 30 12 29 1 31 13 30 1 32 13 31 1 33 14 32 1 34 14 33 1 35 15 34 1 36 15 35 1 @MOLECULE FDBF03656 25 25 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.5850 -1.8590 -0.3700 C.3 1 UNK -0.0396 2 C1 -1.1070 -2.0380 -0.5980 C.ar 1 UNK -0.0470 3 C2 -0.2110 -1.8560 0.4550 C.ar 1 UNK -0.0170 4 C3 1.1570 -2.0220 0.2430 C.ar 1 UNK 0.1207 5 C4 1.6300 -2.3700 -1.0220 C.ar 1 UNK -0.0199 6 C5 0.7340 -2.5520 -2.0750 C.ar 1 UNK -0.0581 7 C6 -0.6340 -2.3860 -1.8640 C.ar 1 UNK -0.0586 8 C7 3.3390 -1.3810 0.9400 C.3 1 UNK 0.0893 9 C8 3.8910 -0.5880 2.1180 C.3 1 UNK -0.0215 10 O 2.0310 -1.8460 1.2710 O.3 1 UNK -0.4920 11 C9 3.0240 0.6100 2.4820 C.3 1 UNK -0.0622 12 H -3.1112 -2.0381 -1.2843 H 1 UNK 0.0278 13 H1 -2.7763 -0.8599 -0.0382 H 1 UNK 0.0278 14 H2 -2.9175 -2.5519 0.3745 H 1 UNK 0.0278 15 H3 -0.5605 -1.5984 1.3912 H 1 UNK 0.0657 16 H4 2.6426 -2.4928 -1.1787 H 1 UNK 0.0654 17 H5 1.0838 -2.8097 -3.0111 H 1 UNK 0.0619 18 H6 -1.2966 -2.5204 -2.6437 H 1 UNK 0.0620 19 H7 3.2892 -0.7527 0.0753 H 1 UNK 0.0696 20 H8 3.9783 -2.2130 0.7304 H 1 UNK 0.0696 21 H9 4.8698 -0.2373 1.8652 H 1 UNK 0.0295 22 H10 3.9095 -1.2412 2.9653 H 1 UNK 0.0295 23 H11 2.9838 1.2860 1.6536 H 1 UNK 0.0231 24 H12 3.4438 1.1096 3.3300 H 1 UNK 0.0231 25 H13 2.0353 0.2761 2.7182 H 1 UNK 0.0231 @BOND 1 6 7 ar 2 6 5 ar 3 7 2 ar 4 5 4 ar 5 2 1 1 6 2 3 ar 7 4 3 ar 8 4 10 1 9 8 10 1 10 8 9 1 11 9 11 1 12 1 12 1 13 1 13 1 14 1 14 1 15 3 15 1 16 5 16 1 17 6 17 1 18 7 18 1 19 8 19 1 20 8 20 1 21 9 21 1 22 9 22 1 23 11 23 1 24 11 24 1 25 11 25 1 @MOLECULE FDBF03657 20 21 0 0 0 SMALL GASTEIGER @ATOM 1 N -3.5130 2.4120 0.7980 N.4 1 UNK -0.3580 2 C -2.6100 2.4360 -0.2410 C.3 1 UNK 0.0502 3 C1 -1.4880 1.7140 0.1730 C.3 1 UNK 0.0413 4 C2 -0.4010 1.5830 -0.7140 C.3 1 UNK 0.1260 5 C3 -0.4770 2.1760 -1.9800 C.3 1 UNK -0.0195 6 C4 -1.6090 2.8910 -2.3650 C.3 1 UNK -0.0563 7 C5 -2.7000 3.0350 -1.5020 C.3 1 UNK -0.0376 8 C6 -1.7500 1.2570 1.4950 C.3 1 UNK -0.0302 9 C7 -3.0020 1.7020 1.8510 C.3 1 UNK 0.0140 10 C8 -3.7680 1.5230 3.0980 C.3 1 UNK -0.0244 11 O 0.7260 0.8870 -0.3650 O.3 1 UNK -0.5061 12 H -4.3980 2.8430 0.7855 H 1 UNK 0.1656 13 H1 0.3146 2.0824 -2.6355 H 1 UNK 0.0654 14 H2 -1.6430 3.3214 -3.3023 H 1 UNK 0.0619 15 H3 -3.5401 3.5634 -1.7848 H 1 UNK 0.0638 16 H4 -1.1149 0.6931 2.0812 H 1 UNK 0.0642 17 H5 -4.7136 2.0158 3.0096 H 1 UNK 0.0292 18 H6 -3.2215 1.9441 3.9159 H 1 UNK 0.0292 19 H7 -3.9248 0.4792 3.2736 H 1 UNK 0.0292 20 H8 1.4370 0.8126 -0.9707 H 1 UNK 0.2922 @BOND 1 6 5 1 2 6 7 1 3 5 4 1 4 7 2 1 5 4 11 1 6 4 3 1 7 2 3 1 8 2 1 1 9 3 8 1 10 1 9 1 11 8 9 1 12 9 10 1 13 1 12 1 14 5 13 1 15 6 14 1 16 7 15 1 17 8 16 1 18 10 17 1 19 10 18 1 20 10 19 1 21 11 20 1 @MOLECULE FDBF03658 23 24 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.4390 0.2510 -1.4190 C.3 1 UNK 0.0788 2 N -3.5130 2.4120 0.7980 N.4 1 UNK -0.3580 3 C1 -2.6100 2.4360 -0.2410 C.3 1 UNK 0.0502 4 C2 -1.4880 1.7140 0.1730 C.3 1 UNK 0.0415 5 C3 -0.4010 1.5830 -0.7140 C.3 1 UNK 0.1292 6 C4 -0.4770 2.1760 -1.9800 C.3 1 UNK -0.0192 7 C5 -1.6090 2.8910 -2.3650 C.3 1 UNK -0.0563 8 C6 -2.7000 3.0350 -1.5020 C.3 1 UNK -0.0376 9 C7 -1.7500 1.2570 1.4950 C.3 1 UNK -0.0302 10 C8 -3.0020 1.7020 1.8510 C.3 1 UNK 0.0140 11 C9 -3.7680 1.5230 3.0980 C.3 1 UNK -0.0244 12 O 0.7260 0.8870 -0.3650 O.3 1 UNK -0.4945 13 H 2.2923 -0.2549 -1.0179 H 1 UNK 0.0660 14 H1 1.7604 0.9864 -2.1267 H 1 UNK 0.0660 15 H2 0.8006 -0.4568 -1.9052 H 1 UNK 0.0660 16 H3 -4.3980 2.8430 0.7855 H 1 UNK 0.1656 17 H4 0.3146 2.0824 -2.6355 H 1 UNK 0.0654 18 H5 -1.6430 3.3214 -3.3023 H 1 UNK 0.0619 19 H6 -3.5401 3.5634 -1.7848 H 1 UNK 0.0638 20 H7 -1.1149 0.6931 2.0812 H 1 UNK 0.0642 21 H8 -4.7136 2.0158 3.0096 H 1 UNK 0.0292 22 H9 -3.2215 1.9441 3.9159 H 1 UNK 0.0292 23 H10 -3.9248 0.4792 3.2736 H 1 UNK 0.0292 @BOND 1 7 6 1 2 7 8 1 3 6 5 1 4 8 3 1 5 1 12 1 6 5 12 1 7 5 4 1 8 3 4 1 9 3 2 1 10 4 9 1 11 2 10 1 12 9 10 1 13 10 11 1 14 1 13 1 15 1 14 1 16 1 15 1 17 2 16 1 18 6 17 1 19 7 18 1 20 8 19 1 21 9 20 1 22 11 21 1 23 11 22 1 24 11 23 1 @MOLECULE FDBF03659 15 14 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.4390 0.2510 -1.4190 C.3 1 UNK 0.0809 2 C1 3.1630 -0.6630 0.2310 C.3 1 UNK -0.0255 3 O 0.7260 0.8870 -0.3650 O.3 1 UNK -0.3914 4 O1 1.1530 -1.8590 -0.3060 O.3 1 UNK -0.4615 5 C2 0.1820 -2.2700 -1.1620 C.2 1 UNK 0.2946 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 0.1229 8 H 0.7569 -0.0394 -2.1906 H 1 UNK 0.0594 9 H1 2.1616 0.9258 -1.8281 H 1 UNK 0.0594 10 H2 3.9130 -0.0098 -0.1637 H 1 UNK 0.0266 11 H3 3.6212 -1.5687 0.5697 H 1 UNK 0.0266 12 H4 2.6692 -0.1848 1.0510 H 1 UNK 0.0266 13 H5 0.0729 0.2706 0.0015 H 1 UNK 0.2096 14 H6 -0.7445 -2.4707 -0.7541 H 1 UNK 0.1512 15 H7 2.6718 -1.4378 -1.6738 H 1 UNK 0.0754 @BOND 1 6 5 2 2 1 7 1 3 1 3 1 4 5 4 1 5 7 4 1 6 7 2 1 7 1 8 1 8 1 9 1 9 2 10 1 10 2 11 1 11 2 12 1 12 3 13 1 13 5 14 1 14 7 15 1 @MOLECULE FDBF03660 17 16 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.4390 0.2510 -1.4190 C.3 1 UNK -0.0226 2 C1 3.1630 -0.6630 0.2310 C.3 1 UNK 0.0023 3 N 4.1920 0.2560 -0.2360 N.4 1 UNK 0.2211 4 O 1.1530 -1.8590 -0.3060 O.3 1 UNK -0.4584 5 C2 0.1820 -2.2700 -1.1620 C.2 1 UNK 0.2947 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 0.1392 8 H 0.7417 -0.0446 -2.1748 H 1 UNK 0.0267 9 H1 2.1652 0.9127 -1.8429 H 1 UNK 0.0267 10 H2 0.9184 0.7515 -0.6295 H 1 UNK 0.0267 11 H3 3.6300 -1.5726 0.5465 H 1 UNK 0.0850 12 H4 2.6434 -0.1929 1.0397 H 1 UNK 0.0850 13 H5 4.7030 -0.1702 -1.0091 H 1 UNK 0.1995 14 H6 4.8376 0.4597 0.5270 H 1 UNK 0.1995 15 H7 3.7560 1.1220 -0.5529 H 1 UNK 0.1995 16 H8 -0.7445 -2.4707 -0.7541 H 1 UNK 0.1512 17 H9 2.6718 -1.4378 -1.6738 H 1 UNK 0.0785 @BOND 1 6 5 2 2 1 7 1 3 5 4 1 4 7 4 1 5 7 2 1 6 3 2 1 7 1 8 1 8 1 9 1 9 1 10 1 10 2 11 1 11 2 12 1 12 3 13 1 13 3 14 1 14 3 15 1 15 5 16 1 16 7 17 1 @MOLECULE FDBF03661 16 16 0 0 0 SMALL GASTEIGER @ATOM 1 Cl 0.8310 0.7600 2.7040 Cl 1 UNK -0.0798 2 C 1.8130 0.5490 1.3020 C.ar 1 UNK 0.0823 3 C1 1.5570 -0.4690 0.3880 C.ar 1 UNK 0.1353 4 C2 2.3600 -0.6250 -0.7380 C.ar 1 UNK -0.0158 5 C3 3.4290 0.2450 -0.9520 C.ar 1 UNK -0.0469 6 C4 3.6900 1.2670 -0.0400 C.ar 1 UNK -0.0572 7 C5 2.8820 1.4190 1.0870 C.ar 1 UNK -0.0396 8 C6 4.2930 0.0830 -2.1570 C.3 1 UNK -0.0396 9 O 0.5150 -1.3380 0.5740 O.3 1 UNK -0.5053 10 H 2.1652 -1.3817 -1.4122 H 1 UNK 0.0657 11 H1 4.4808 1.9108 -0.1987 H 1 UNK 0.0621 12 H2 3.0752 2.1754 1.7619 H 1 UNK 0.0633 13 H3 3.9446 -0.7461 -2.7368 H 1 UNK 0.0278 14 H4 5.3026 -0.0952 -1.8506 H 1 UNK 0.0278 15 H5 4.2516 0.9740 -2.7480 H 1 UNK 0.0278 16 H6 0.3552 -2.0184 -0.0501 H 1 UNK 0.2922 @BOND 1 8 5 1 2 5 4 ar 3 5 6 ar 4 4 3 ar 5 6 7 ar 6 3 9 1 7 3 2 ar 8 7 2 ar 9 2 1 1 10 4 10 1 11 6 11 1 12 7 12 1 13 8 13 1 14 8 14 1 15 8 15 1 16 9 16 1 @MOLECULE FDBF03662 19 19 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.0870 -1.8750 -0.6000 C.3 1 UNK 0.0789 2 Cl 0.8310 0.7600 2.7040 Cl 1 UNK -0.0798 3 C1 1.8130 0.5490 1.3020 C.ar 1 UNK 0.0825 4 C2 1.5570 -0.4690 0.3880 C.ar 1 UNK 0.1386 5 C3 2.3600 -0.6250 -0.7380 C.ar 1 UNK -0.0156 6 C4 3.4290 0.2450 -0.9520 C.ar 1 UNK -0.0469 7 C5 3.6900 1.2670 -0.0400 C.ar 1 UNK -0.0572 8 C6 2.8820 1.4190 1.0870 C.ar 1 UNK -0.0396 9 C7 4.2930 0.0830 -2.1570 C.3 1 UNK -0.0396 10 O 0.5150 -1.3380 0.5740 O.3 1 UNK -0.4936 11 H -0.8825 -2.5348 -0.3230 H 1 UNK 0.0660 12 H1 0.6460 -2.4160 -1.1612 H 1 UNK 0.0660 13 H2 -0.4767 -1.0776 -1.1977 H 1 UNK 0.0660 14 H3 2.1652 -1.3817 -1.4122 H 1 UNK 0.0657 15 H4 4.4808 1.9108 -0.1987 H 1 UNK 0.0621 16 H5 3.0752 2.1754 1.7619 H 1 UNK 0.0633 17 H6 3.9446 -0.7461 -2.7368 H 1 UNK 0.0278 18 H7 5.3026 -0.0952 -1.8506 H 1 UNK 0.0278 19 H8 4.2516 0.9740 -2.7480 H 1 UNK 0.0278 @BOND 1 9 6 1 2 6 5 ar 3 6 7 ar 4 5 4 ar 5 1 10 1 6 7 8 ar 7 4 10 1 8 4 3 ar 9 8 3 ar 10 3 2 1 11 1 11 1 12 1 12 1 13 1 13 1 14 5 14 1 15 7 15 1 16 8 16 1 17 9 17 1 18 9 18 1 19 9 19 1 @MOLECULE FDBF03663 23 23 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.0870 -1.8750 -0.6000 C.3 1 UNK 0.1126 2 C1 -1.5560 -2.1750 -0.3080 C.3 1 UNK 0.0783 3 O -1.6250 -3.1520 0.7330 O.3 1 UNK -0.3917 4 Cl 0.8310 0.7600 2.7040 Cl 1 UNK -0.0798 5 C2 1.8130 0.5490 1.3020 C.ar 1 UNK 0.0825 6 C3 1.5570 -0.4690 0.3880 C.ar 1 UNK 0.1391 7 C4 2.3600 -0.6250 -0.7380 C.ar 1 UNK -0.0156 8 C5 3.4290 0.2450 -0.9520 C.ar 1 UNK -0.0469 9 C6 3.6900 1.2670 -0.0400 C.ar 1 UNK -0.0572 10 C7 2.8820 1.4190 1.0870 C.ar 1 UNK -0.0396 11 C8 4.2930 0.0830 -2.1570 C.3 1 UNK -0.0396 12 O1 0.5150 -1.3380 0.5740 O.3 1 UNK -0.4882 13 H -0.0168 -1.1646 -1.3971 H 1 UNK 0.0720 14 H1 0.4170 -2.7739 -0.8878 H 1 UNK 0.0720 15 H2 -2.0284 -2.5543 -1.1899 H 1 UNK 0.0591 16 H3 -2.0576 -1.2805 -0.0029 H 1 UNK 0.0591 17 H4 -1.1685 -3.9595 0.4493 H 1 UNK 0.2095 18 H5 2.1652 -1.3817 -1.4122 H 1 UNK 0.0657 19 H6 4.4808 1.9108 -0.1987 H 1 UNK 0.0621 20 H7 3.0752 2.1754 1.7619 H 1 UNK 0.0633 21 H8 3.9446 -0.7461 -2.7368 H 1 UNK 0.0278 22 H9 5.3026 -0.0952 -1.8506 H 1 UNK 0.0278 23 H10 4.2516 0.9740 -2.7480 H 1 UNK 0.0278 @BOND 1 11 8 1 2 8 7 ar 3 8 9 ar 4 7 6 ar 5 1 2 1 6 1 12 1 7 2 3 1 8 9 10 ar 9 6 12 1 10 6 5 ar 11 10 5 ar 12 5 4 1 13 1 13 1 14 1 14 1 15 2 15 1 16 2 16 1 17 3 17 1 18 7 18 1 19 9 19 1 20 10 20 1 21 11 21 1 22 11 22 1 23 11 23 1 @MOLECULE FDBF03664 26 26 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.0870 -1.8750 -0.6000 C.3 1 UNK 0.1152 2 C1 -2.3480 -0.9440 0.1380 C.3 1 UNK -0.0357 3 C2 -1.5560 -2.1750 -0.3080 C.3 1 UNK 0.0864 4 O -1.6250 -3.1520 0.7330 O.3 1 UNK -0.3887 5 Cl 0.8310 0.7600 2.7040 Cl 1 UNK -0.0798 6 C3 1.8130 0.5490 1.3020 C.ar 1 UNK 0.0825 7 C4 1.5570 -0.4690 0.3880 C.ar 1 UNK 0.1391 8 C5 2.3600 -0.6250 -0.7380 C.ar 1 UNK -0.0156 9 C6 3.4290 0.2450 -0.9520 C.ar 1 UNK -0.0469 10 C7 3.6900 1.2670 -0.0400 C.ar 1 UNK -0.0572 11 C8 2.8820 1.4190 1.0870 C.ar 1 UNK -0.0396 12 C9 4.2930 0.0830 -2.1570 C.3 1 UNK -0.0396 13 O1 0.5150 -1.3380 0.5740 O.3 1 UNK -0.4880 14 H -0.0168 -1.1646 -1.3971 H 1 UNK 0.0722 15 H1 0.4170 -2.7739 -0.8878 H 1 UNK 0.0722 16 H2 -2.3095 -0.1982 -0.6283 H 1 UNK 0.0256 17 H3 -1.9220 -0.5527 1.0382 H 1 UNK 0.0256 18 H4 -3.3663 -1.2203 0.3160 H 1 UNK 0.0256 19 H5 -1.9919 -2.5245 -1.2205 H 1 UNK 0.0624 20 H6 -1.2201 -2.7949 1.5389 H 1 UNK 0.2099 21 H7 2.1652 -1.3817 -1.4122 H 1 UNK 0.0657 22 H8 4.4808 1.9108 -0.1987 H 1 UNK 0.0621 23 H9 3.0752 2.1754 1.7619 H 1 UNK 0.0633 24 H10 3.9446 -0.7461 -2.7368 H 1 UNK 0.0278 25 H11 5.3026 -0.0952 -1.8506 H 1 UNK 0.0278 26 H12 4.2516 0.9740 -2.7480 H 1 UNK 0.0278 @BOND 1 12 9 1 2 9 8 ar 3 9 10 ar 4 8 7 ar 5 1 3 1 6 1 13 1 7 3 2 1 8 3 4 1 9 10 11 ar 10 7 13 1 11 7 6 ar 12 11 6 ar 13 6 5 1 14 1 14 1 15 1 15 1 16 2 16 1 17 2 17 1 18 2 18 1 19 3 19 1 20 4 20 1 21 8 21 1 22 10 22 1 23 11 23 1 24 12 24 1 25 12 25 1 26 12 26 1 @MOLECULE FDBF03665 19 19 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.8640 0.0220 -1.2110 C.3 1 UNK -0.0621 2 C1 -5.1540 0.3990 -0.4860 C.3 1 UNK -0.0402 3 C2 -5.9570 1.4320 -1.2870 C.3 1 UNK -0.0467 4 C3 -7.2290 1.8470 -0.5410 C.3 1 UNK -0.0345 5 C4 -7.9510 0.6930 0.0860 C.2 1 UNK -0.0879 6 C5 -7.4080 -0.5240 0.2230 C.2 1 UNK -0.0877 7 C6 -6.0090 -0.8510 -0.2100 C.3 1 UNK -0.0322 8 H -3.2861 0.9040 -1.3925 H 1 UNK 0.0233 9 H1 -4.1025 -0.4462 -2.1431 H 1 UNK 0.0233 10 H2 -3.2996 -0.6559 -0.6054 H 1 UNK 0.0233 11 H3 -4.8858 0.8408 0.4509 H 1 UNK 0.0301 12 H4 -5.3490 2.2977 -1.4480 H 1 UNK 0.0271 13 H5 -6.2407 0.9905 -2.2194 H 1 UNK 0.0271 14 H6 -7.8892 2.3244 -1.2346 H 1 UNK 0.0307 15 H7 -6.9327 2.5035 0.2503 H 1 UNK 0.0307 16 H8 -8.9128 0.8431 0.4287 H 1 UNK 0.0569 17 H9 -7.9790 -1.2721 0.6464 H 1 UNK 0.0569 18 H10 -5.5380 -1.4217 0.5629 H 1 UNK 0.0310 19 H11 -6.0787 -1.3984 -1.1267 H 1 UNK 0.0310 @BOND 1 3 4 1 2 3 2 1 3 1 2 1 4 4 5 1 5 2 7 1 6 7 6 1 7 5 6 2 8 1 8 1 9 1 9 1 10 1 10 1 11 2 11 1 12 3 12 1 13 3 13 1 14 4 14 1 15 4 15 1 16 5 16 1 17 6 17 1 18 7 18 1 19 7 19 1 @MOLECULE FDBF03666 35 36 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.8640 0.0220 -1.2110 C.3 1 UNK -0.0287 2 C1 -5.1540 0.3990 -0.4860 C.3 1 UNK 0.0029 3 C2 -5.9570 1.4320 -1.2870 C.3 1 UNK -0.0417 4 C3 -7.2290 1.8470 -0.5410 C.3 1 UNK -0.0343 5 C4 -7.9510 0.6930 0.0860 C.2 1 UNK -0.0879 6 C5 -7.4080 -0.5240 0.2230 C.2 1 UNK -0.0875 7 C6 -6.0090 -0.8510 -0.2100 C.3 1 UNK -0.0271 8 N -3.0730 -0.9240 -0.4250 N.4 1 UNK 0.2354 9 C7 -2.3610 -0.2270 0.6550 C.3 1 UNK -0.0319 10 C8 -1.5710 -1.2120 1.5220 C.3 1 UNK -0.0123 11 C9 -0.6040 -2.0620 0.6930 C.3 1 UNK -0.0434 12 C10 -1.3410 -2.6920 -0.4910 C.3 1 UNK -0.0123 13 C11 -2.1400 -1.6580 -1.2900 C.3 1 UNK -0.0319 14 H -3.2858 0.9068 -1.3774 H 1 UNK 0.0817 15 H1 -4.1207 -0.4412 -2.1407 H 1 UNK 0.0817 16 H2 -4.8858 0.8408 0.4509 H 1 UNK 0.0356 17 H3 -5.3490 2.2977 -1.4480 H 1 UNK 0.0273 18 H4 -6.2407 0.9905 -2.2194 H 1 UNK 0.0273 19 H5 -7.8892 2.3244 -1.2346 H 1 UNK 0.0307 20 H6 -6.9327 2.5035 0.2503 H 1 UNK 0.0307 21 H7 -8.9128 0.8431 0.4287 H 1 UNK 0.0569 22 H8 -7.9790 -1.2721 0.6464 H 1 UNK 0.0569 23 H9 -5.5380 -1.4217 0.5629 H 1 UNK 0.0312 24 H10 -6.0787 -1.3984 -1.1267 H 1 UNK 0.0312 25 H11 -3.7043 -1.6019 0.0019 H 1 UNK 0.2033 26 H12 -3.0724 0.2854 1.2684 H 1 UNK 0.0814 27 H13 -1.6736 0.4658 0.2163 H 1 UNK 0.0814 28 H14 -2.2596 -1.8610 2.0215 H 1 UNK 0.0317 29 H15 -0.9939 -0.6450 2.2223 H 1 UNK 0.0317 30 H16 0.1881 -1.4423 0.3277 H 1 UNK 0.0269 31 H17 -0.2032 -2.8390 1.3099 H 1 UNK 0.0269 32 H18 -0.6236 -3.1497 -1.1397 H 1 UNK 0.0317 33 H19 -2.0304 -3.4128 -0.1036 H 1 UNK 0.0317 34 H20 -2.6947 -2.1605 -2.0547 H 1 UNK 0.0814 35 H21 -1.4542 -0.9581 -1.7197 H 1 UNK 0.0814 @BOND 1 13 12 1 2 13 8 1 3 3 4 1 4 3 2 1 5 1 2 1 6 1 8 1 7 4 5 1 8 12 11 1 9 2 7 1 10 8 9 1 11 7 6 1 12 5 6 2 13 9 10 1 14 11 10 1 15 1 14 1 16 1 15 1 17 2 16 1 18 3 17 1 19 3 18 1 20 4 19 1 21 4 20 1 22 5 21 1 23 6 22 1 24 7 23 1 25 7 24 1 26 8 25 1 27 9 26 1 28 9 27 1 29 10 28 1 30 10 29 1 31 11 30 1 32 11 31 1 33 12 32 1 34 12 33 1 35 13 34 1 36 13 35 1 @MOLECULE FDBF03667 39 40 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.8640 0.0220 -1.2110 C.3 1 UNK -0.0287 2 C1 -5.1540 0.3990 -0.4860 C.3 1 UNK 0.0029 3 C2 -5.9570 1.4320 -1.2870 C.3 1 UNK -0.0417 4 C3 -7.2290 1.8470 -0.5410 C.3 1 UNK -0.0343 5 C4 -7.9510 0.6930 0.0860 C.2 1 UNK -0.0879 6 C5 -7.4080 -0.5240 0.2230 C.2 1 UNK -0.0875 7 C6 -6.0090 -0.8510 -0.2100 C.3 1 UNK -0.0271 8 N -3.0730 -0.9240 -0.4250 N.4 1 UNK 0.2355 9 C7 -2.3610 -0.2270 0.6550 C.3 1 UNK -0.0302 10 C8 -1.5710 -1.2120 1.5220 C.3 1 UNK 0.0061 11 C9 -0.6040 -2.0620 0.6930 C.3 1 UNK 0.0325 12 C10 -1.3410 -2.6920 -0.4910 C.3 1 UNK 0.0061 13 C11 -2.1400 -1.6580 -1.2900 C.3 1 UNK -0.0302 14 O 1.8640 -1.6540 2.1040 O.2 1 UNK -0.2795 15 C12 1.6800 -1.1420 1.0030 C.2 1 UNK 0.2002 16 N1 0.5270 -1.2800 0.2460 N.am 1 UNK -0.3146 17 H -3.2858 0.9068 -1.3774 H 1 UNK 0.0817 18 H1 -4.1207 -0.4412 -2.1407 H 1 UNK 0.0817 19 H2 -4.8858 0.8408 0.4509 H 1 UNK 0.0356 20 H3 -5.3490 2.2977 -1.4480 H 1 UNK 0.0273 21 H4 -6.2407 0.9905 -2.2194 H 1 UNK 0.0273 22 H5 -7.8892 2.3244 -1.2346 H 1 UNK 0.0307 23 H6 -6.9327 2.5035 0.2503 H 1 UNK 0.0307 24 H7 -8.9128 0.8431 0.4287 H 1 UNK 0.0569 25 H8 -7.9790 -1.2721 0.6464 H 1 UNK 0.0569 26 H9 -5.5380 -1.4217 0.5629 H 1 UNK 0.0312 27 H10 -6.0787 -1.3984 -1.1267 H 1 UNK 0.0312 28 H11 -3.7043 -1.6019 0.0019 H 1 UNK 0.2033 29 H12 -3.0724 0.2854 1.2684 H 1 UNK 0.0815 30 H13 -1.6736 0.4658 0.2163 H 1 UNK 0.0815 31 H14 -2.2596 -1.8610 2.0215 H 1 UNK 0.0335 32 H15 -0.9939 -0.6450 2.2223 H 1 UNK 0.0335 33 H16 -0.2247 -2.8466 1.3138 H 1 UNK 0.0502 34 H17 -0.6236 -3.1497 -1.1397 H 1 UNK 0.0335 35 H18 -2.0304 -3.4128 -0.1036 H 1 UNK 0.0335 36 H19 -2.6947 -2.1605 -2.0547 H 1 UNK 0.0815 37 H20 -1.4542 -0.9581 -1.7197 H 1 UNK 0.0815 38 H21 2.4413 -0.5654 0.6118 H 1 UNK 0.1251 39 H22 0.4764 -0.8292 -0.6277 H 1 UNK 0.1487 @BOND 1 13 12 1 2 13 8 1 3 3 4 1 4 3 2 1 5 1 2 1 6 1 8 1 7 4 5 1 8 12 11 1 9 2 7 1 10 8 9 1 11 7 6 1 12 5 6 2 13 16 11 1 14 16 15 am 15 9 10 1 16 11 10 1 17 15 14 2 18 1 17 1 19 1 18 1 20 2 19 1 21 3 20 1 22 3 21 1 23 4 22 1 24 4 23 1 25 5 24 1 26 6 25 1 27 7 26 1 28 7 27 1 29 8 28 1 30 9 29 1 31 9 30 1 32 10 31 1 33 10 32 1 34 11 33 1 35 12 34 1 36 12 35 1 37 13 36 1 38 13 37 1 39 15 38 1 40 16 39 1 @MOLECULE FDBF03668 26 28 0 0 0 SMALL GASTEIGER @ATOM 1 O -4.0400 1.3060 2.2360 O.2 1 UNK -0.2749 2 C -4.4540 0.8350 1.1870 C.2 1 UNK 0.2256 3 N -3.7370 0.1680 0.2140 N.am 1 UNK -0.2448 4 C1 -4.4780 -0.1750 -0.8990 C.2 1 UNK 0.2256 5 O1 -4.0870 -0.7080 -1.9290 O.2 1 UNK -0.2749 6 C2 -5.9030 0.2530 -0.6560 C.3 1 UNK 0.0503 7 C3 -6.3730 1.3870 -1.5870 C.3 1 UNK -0.0289 8 C4 -5.7420 2.6320 -0.9560 C.3 1 UNK -0.0459 9 C5 -6.3510 2.3600 0.4220 C.3 1 UNK -0.0289 10 C6 -5.8880 0.9220 0.7270 C.3 1 UNK 0.0503 11 C7 -7.8510 2.3150 0.0770 C.3 1 UNK -0.0492 12 C8 -7.8670 1.6440 -1.3090 C.3 1 UNK -0.0492 13 C9 -2.3130 -0.0850 0.3260 C.3 1 UNK 0.0108 14 H -6.5304 -0.6039 -0.7860 H 1 UNK 0.0404 15 H1 -6.1565 1.1781 -2.6138 H 1 UNK 0.0308 16 H2 -6.0812 3.5469 -1.3952 H 1 UNK 0.0271 17 H3 -4.6821 2.7594 -1.0291 H 1 UNK 0.0271 18 H4 -6.1138 3.0344 1.2181 H 1 UNK 0.0308 19 H5 -6.5052 0.4980 1.4913 H 1 UNK 0.0404 20 H6 -8.3930 1.7327 0.7926 H 1 UNK 0.0268 21 H7 -8.3147 3.2793 0.0843 H 1 UNK 0.0268 22 H8 -8.4172 0.7266 -1.2858 H 1 UNK 0.0268 23 H9 -8.3393 2.2409 -2.0610 H 1 UNK 0.0268 24 H10 -1.9754 -0.6134 -0.5410 H 1 UNK 0.0433 25 H11 -2.1229 -0.6737 1.1990 H 1 UNK 0.0433 26 H12 -1.7904 0.8455 0.4026 H 1 UNK 0.0433 @BOND 1 5 4 2 2 7 12 1 3 7 8 1 4 7 6 1 5 12 11 1 6 8 9 1 7 4 6 1 8 4 3 am 9 6 10 1 10 11 9 1 11 3 13 1 12 3 2 am 13 9 10 1 14 10 2 1 15 2 1 2 16 6 14 1 17 7 15 1 18 8 16 1 19 8 17 1 20 9 18 1 21 10 19 1 22 11 20 1 23 11 21 1 24 12 22 1 25 12 23 1 26 13 24 1 27 13 25 1 28 13 26 1 @MOLECULE FDBF03669 42 45 0 0 0 SMALL GASTEIGER @ATOM 1 O -4.0400 1.3060 2.2360 O.2 1 UNK -0.2748 2 C -4.4540 0.8350 1.1870 C.2 1 UNK 0.2259 3 N -3.7370 0.1680 0.2140 N.am 1 UNK -0.2414 4 C1 -4.4780 -0.1750 -0.8990 C.2 1 UNK 0.2259 5 O1 -4.0870 -0.7080 -1.9290 O.2 1 UNK -0.2748 6 C2 -5.9030 0.2530 -0.6560 C.3 1 UNK 0.0503 7 C3 -6.3730 1.3870 -1.5870 C.3 1 UNK -0.0289 8 C4 -5.7420 2.6320 -0.9560 C.3 1 UNK -0.0459 9 C5 -6.3510 2.3600 0.4220 C.3 1 UNK -0.0289 10 C6 -5.8880 0.9220 0.7270 C.3 1 UNK 0.0503 11 C7 -7.8510 2.3150 0.0770 C.3 1 UNK -0.0492 12 C8 -7.8670 1.6440 -1.3090 C.3 1 UNK -0.0492 13 C9 -2.3130 -0.0850 0.3260 C.3 1 UNK 0.0252 14 C10 -2.0100 -1.5860 0.3390 C.3 1 UNK -0.0247 15 C11 -0.4900 -1.8840 0.3680 C.3 1 UNK -0.0488 16 C12 -0.2330 -3.3980 0.4620 C.3 1 UNK -0.0528 17 C13 -0.9470 -4.0270 1.6530 C.3 1 UNK -0.0530 18 C14 -2.4420 -3.7350 1.6230 C.3 1 UNK -0.0528 19 C15 -2.7150 -2.2370 1.5420 C.3 1 UNK -0.0488 20 H -6.5304 -0.6039 -0.7860 H 1 UNK 0.0404 21 H1 -6.1565 1.1781 -2.6138 H 1 UNK 0.0308 22 H2 -6.0812 3.5469 -1.3952 H 1 UNK 0.0271 23 H3 -4.6821 2.7594 -1.0291 H 1 UNK 0.0271 24 H4 -6.1138 3.0344 1.2181 H 1 UNK 0.0308 25 H5 -6.5052 0.4980 1.4913 H 1 UNK 0.0404 26 H6 -8.3930 1.7327 0.7926 H 1 UNK 0.0268 27 H7 -8.3147 3.2793 0.0843 H 1 UNK 0.0268 28 H8 -8.4172 0.7266 -1.2858 H 1 UNK 0.0268 29 H9 -8.3393 2.2409 -2.0610 H 1 UNK 0.0268 30 H10 -1.9527 0.3505 1.2345 H 1 UNK 0.0472 31 H11 -1.8268 0.3487 -0.5227 H 1 UNK 0.0472 32 H12 -2.3838 -2.0054 -0.5716 H 1 UNK 0.0316 33 H13 -0.0537 -1.4005 1.2170 H 1 UNK 0.0268 34 H14 -0.0506 -1.5165 -0.5358 H 1 UNK 0.0268 35 H15 0.8192 -3.5639 0.5633 H 1 UNK 0.0265 36 H16 -0.6133 -3.8531 -0.4286 H 1 UNK 0.0265 37 H17 -0.5329 -3.6302 2.5563 H 1 UNK 0.0265 38 H18 -0.8101 -5.0872 1.6060 H 1 UNK 0.0265 39 H19 -2.8732 -4.2141 0.7689 H 1 UNK 0.0265 40 H20 -2.8761 -4.1079 2.5271 H 1 UNK 0.0265 41 H21 -3.7697 -2.0827 1.4491 H 1 UNK 0.0268 42 H22 -2.3341 -1.7833 2.4331 H 1 UNK 0.0268 @BOND 1 5 4 2 2 7 12 1 3 7 8 1 4 7 6 1 5 12 11 1 6 8 9 1 7 4 6 1 8 4 3 am 9 6 10 1 10 11 9 1 11 3 13 1 12 3 2 am 13 13 14 1 14 14 15 1 15 14 19 1 16 15 16 1 17 9 10 1 18 16 17 1 19 10 2 1 20 2 1 2 21 19 18 1 22 18 17 1 23 6 20 1 24 7 21 1 25 8 22 1 26 8 23 1 27 9 24 1 28 10 25 1 29 11 26 1 30 11 27 1 31 12 28 1 32 12 29 1 33 13 30 1 34 13 31 1 35 14 32 1 36 15 33 1 37 15 34 1 38 16 35 1 39 16 36 1 40 17 37 1 41 17 38 1 42 18 39 1 43 18 40 1 44 19 41 1 45 19 42 1 @MOLECULE FDBF03671 24 24 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.3130 -0.0850 0.3260 C.3 1 UNK -0.0622 2 C1 -2.0100 -1.5860 0.3390 C.3 1 UNK -0.0413 3 C2 -0.4900 -1.8840 0.3680 C.3 1 UNK -0.0413 4 C3 -0.2330 -3.3980 0.4620 C.3 1 UNK -0.0502 5 C4 -0.9470 -4.0270 1.6530 C.3 1 UNK -0.0528 6 C5 -2.4420 -3.7350 1.6230 C.3 1 UNK -0.0528 7 C6 -2.7150 -2.2370 1.5420 C.3 1 UNK -0.0502 8 C7 0.2410 -1.3220 -0.8550 C.3 1 UNK -0.0622 9 H -1.8239 0.3704 -0.5097 H 1 UNK 0.0233 10 H1 -1.9574 0.3585 1.2325 H 1 UNK 0.0233 11 H2 -3.3694 0.0649 0.2461 H 1 UNK 0.0233 12 H3 -2.3838 -2.0054 -0.5716 H 1 UNK 0.0301 13 H4 -0.1026 -1.3955 1.2376 H 1 UNK 0.0301 14 H5 0.8192 -3.5639 0.5633 H 1 UNK 0.0268 15 H6 -0.6133 -3.8531 -0.4286 H 1 UNK 0.0268 16 H7 -0.5329 -3.6302 2.5563 H 1 UNK 0.0265 17 H8 -0.8101 -5.0872 1.6060 H 1 UNK 0.0265 18 H9 -2.8732 -4.2141 0.7689 H 1 UNK 0.0265 19 H10 -2.8761 -4.1079 2.5271 H 1 UNK 0.0265 20 H11 -3.7697 -2.0827 1.4491 H 1 UNK 0.0268 21 H12 -2.3341 -1.7833 2.4331 H 1 UNK 0.0268 22 H13 -0.1290 -1.7954 -1.7404 H 1 UNK 0.0233 23 H14 1.2901 -1.5108 -0.7614 H 1 UNK 0.0233 24 H15 0.0726 -0.2672 -0.9176 H 1 UNK 0.0233 @BOND 1 8 3 1 2 1 2 1 3 2 3 1 4 2 7 1 5 3 4 1 6 4 5 1 7 7 6 1 8 6 5 1 9 1 9 1 10 1 10 1 11 1 11 1 12 2 12 1 13 3 13 1 14 4 14 1 15 4 15 1 16 5 16 1 17 5 17 1 18 6 18 1 19 6 19 1 20 7 20 1 21 7 21 1 22 8 22 1 23 8 23 1 24 8 24 1 @MOLECULE FDBF03672 45 48 0 0 0 SMALL GASTEIGER @ATOM 1 O -4.0400 1.3060 2.2360 O.2 1 UNK -0.2748 2 C -4.4540 0.8350 1.1870 C.2 1 UNK 0.2259 3 N -3.7370 0.1680 0.2140 N.am 1 UNK -0.2414 4 C1 -4.4780 -0.1750 -0.8990 C.2 1 UNK 0.2259 5 O1 -4.0870 -0.7080 -1.9290 O.2 1 UNK -0.2748 6 C2 -5.9030 0.2530 -0.6560 C.3 1 UNK 0.0503 7 C3 -6.3730 1.3870 -1.5870 C.3 1 UNK -0.0289 8 C4 -5.7420 2.6320 -0.9560 C.3 1 UNK -0.0459 9 C5 -6.3510 2.3600 0.4220 C.3 1 UNK -0.0289 10 C6 -5.8880 0.9220 0.7270 C.3 1 UNK 0.0503 11 C7 -7.8510 2.3150 0.0770 C.3 1 UNK -0.0492 12 C8 -7.8670 1.6440 -1.3090 C.3 1 UNK -0.0492 13 C9 -2.3130 -0.0850 0.3260 C.3 1 UNK 0.0254 14 C10 -2.0100 -1.5860 0.3390 C.3 1 UNK -0.0222 15 C11 -0.4900 -1.8840 0.3680 C.3 1 UNK -0.0396 16 C12 -0.2330 -3.3980 0.4620 C.3 1 UNK -0.0502 17 C13 -0.9470 -4.0270 1.6530 C.3 1 UNK -0.0528 18 C14 -2.4420 -3.7350 1.6230 C.3 1 UNK -0.0527 19 C15 -2.7150 -2.2370 1.5420 C.3 1 UNK -0.0485 20 C16 0.2410 -1.3220 -0.8550 C.3 1 UNK -0.0621 21 H -6.5304 -0.6039 -0.7860 H 1 UNK 0.0404 22 H1 -6.1565 1.1781 -2.6138 H 1 UNK 0.0308 23 H2 -6.0812 3.5469 -1.3952 H 1 UNK 0.0271 24 H3 -4.6821 2.7594 -1.0291 H 1 UNK 0.0271 25 H4 -6.1138 3.0344 1.2181 H 1 UNK 0.0308 26 H5 -6.5052 0.4980 1.4913 H 1 UNK 0.0404 27 H6 -8.3930 1.7327 0.7926 H 1 UNK 0.0268 28 H7 -8.3147 3.2793 0.0843 H 1 UNK 0.0268 29 H8 -8.4172 0.7266 -1.2858 H 1 UNK 0.0268 30 H9 -8.3393 2.2409 -2.0610 H 1 UNK 0.0268 31 H10 -1.9527 0.3505 1.2345 H 1 UNK 0.0472 32 H11 -1.8268 0.3487 -0.5227 H 1 UNK 0.0472 33 H12 -2.3838 -2.0054 -0.5716 H 1 UNK 0.0319 34 H13 -0.1026 -1.3955 1.2376 H 1 UNK 0.0301 35 H14 0.8192 -3.5639 0.5633 H 1 UNK 0.0268 36 H15 -0.6133 -3.8531 -0.4286 H 1 UNK 0.0268 37 H16 -0.5329 -3.6302 2.5563 H 1 UNK 0.0265 38 H17 -0.8101 -5.0872 1.6060 H 1 UNK 0.0265 39 H18 -2.8732 -4.2141 0.7689 H 1 UNK 0.0265 40 H19 -2.8761 -4.1079 2.5271 H 1 UNK 0.0265 41 H20 -3.7697 -2.0827 1.4491 H 1 UNK 0.0269 42 H21 -2.3341 -1.7833 2.4331 H 1 UNK 0.0269 43 H22 -0.1290 -1.7954 -1.7404 H 1 UNK 0.0233 44 H23 1.2901 -1.5108 -0.7614 H 1 UNK 0.0233 45 H24 0.0726 -0.2672 -0.9176 H 1 UNK 0.0233 @BOND 1 5 4 2 2 7 12 1 3 7 8 1 4 7 6 1 5 12 11 1 6 8 9 1 7 4 6 1 8 4 3 am 9 20 15 1 10 6 10 1 11 11 9 1 12 3 13 1 13 3 2 am 14 13 14 1 15 14 15 1 16 14 19 1 17 15 16 1 18 9 10 1 19 16 17 1 20 10 2 1 21 2 1 2 22 19 18 1 23 18 17 1 24 6 21 1 25 7 22 1 26 8 23 1 27 8 24 1 28 9 25 1 29 10 26 1 30 11 27 1 31 11 28 1 32 12 29 1 33 12 30 1 34 13 31 1 35 13 32 1 36 14 33 1 37 15 34 1 38 16 35 1 39 16 36 1 40 17 37 1 41 17 38 1 42 18 39 1 43 18 40 1 44 19 41 1 45 19 42 1 46 20 43 1 47 20 44 1 48 20 45 1 @MOLECULE FDBF03674 23 25 0 0 0 SMALL GASTEIGER @ATOM 1 O -4.0400 1.3060 2.2360 O.2 1 UNK -0.2751 2 C -4.4540 0.8350 1.1870 C.2 1 UNK 0.2233 3 N -3.7370 0.1680 0.2140 N.am 1 UNK -0.2559 4 C1 -4.4780 -0.1750 -0.8990 C.2 1 UNK 0.2233 5 O1 -4.0870 -0.7080 -1.9290 O.2 1 UNK -0.2751 6 C2 -5.9030 0.2530 -0.6560 C.3 1 UNK 0.0501 7 C3 -6.3730 1.3870 -1.5870 C.3 1 UNK -0.0289 8 C4 -5.7420 2.6320 -0.9560 C.3 1 UNK -0.0459 9 C5 -6.3510 2.3600 0.4220 C.3 1 UNK -0.0289 10 C6 -5.8880 0.9220 0.7270 C.3 1 UNK 0.0501 11 C7 -7.8510 2.3150 0.0770 C.3 1 UNK -0.0492 12 C8 -7.8670 1.6440 -1.3090 C.3 1 UNK -0.0492 13 H -2.7801 -0.0446 0.3059 H 1 UNK 0.1575 14 H1 -6.5304 -0.6039 -0.7860 H 1 UNK 0.0404 15 H2 -6.1565 1.1781 -2.6138 H 1 UNK 0.0308 16 H3 -6.0812 3.5469 -1.3952 H 1 UNK 0.0271 17 H4 -4.6821 2.7594 -1.0291 H 1 UNK 0.0271 18 H5 -6.1138 3.0344 1.2181 H 1 UNK 0.0308 19 H6 -6.5052 0.4980 1.4913 H 1 UNK 0.0404 20 H7 -8.2651 3.3006 0.0320 H 1 UNK 0.0268 21 H8 -8.4359 1.7931 0.8052 H 1 UNK 0.0268 22 H9 -8.4172 0.7266 -1.2858 H 1 UNK 0.0268 23 H10 -8.3393 2.2409 -2.0610 H 1 UNK 0.0268 @BOND 1 1 2 2 2 2 3 am 3 2 10 1 4 3 4 am 5 4 5 2 6 4 6 1 7 6 7 1 8 6 10 1 9 7 8 1 10 7 12 1 11 8 9 1 12 9 10 1 13 9 11 1 14 11 12 1 15 3 13 1 16 6 14 1 17 7 15 1 18 8 16 1 19 8 17 1 20 9 18 1 21 10 19 1 22 11 20 1 23 11 21 1 24 12 22 1 25 12 23 1 @MOLECULE FDBF03675 21 21 0 0 0 SMALL GASTEIGER @ATOM 1 O -5.3650 1.1800 -0.0570 O.3 1 UNK -0.3771 2 C -6.0330 1.2240 -1.3100 C.3 1 UNK 0.0369 3 C1 -3.6840 -2.0620 0.1980 C.3 1 UNK -0.0219 4 C2 -3.8490 -1.6630 1.6830 C.3 1 UNK 0.0836 5 C3 -4.3270 -0.2100 1.6450 C.3 1 UNK 0.1070 6 C4 -5.1790 -0.1520 0.3850 C.3 1 UNK 0.0866 7 C5 -4.3430 -0.9340 -0.6220 C.3 1 UNK -0.0217 8 O1 -4.8570 -2.4880 2.2680 O.3 1 UNK -0.3891 9 O2 -5.0610 0.1330 2.8060 O.3 1 UNK -0.3867 10 H -6.1564 2.2428 -1.6128 H 1 UNK 0.0524 11 H1 -6.9929 0.7602 -1.2189 H 1 UNK 0.0524 12 H2 -5.4528 0.7021 -2.0420 H 1 UNK 0.0524 13 H3 -2.6468 -2.1455 -0.0513 H 1 UNK 0.0292 14 H4 -4.1369 -3.0099 -0.0054 H 1 UNK 0.0292 15 H5 -2.9492 -1.7754 2.2509 H 1 UNK 0.0620 16 H6 -3.5214 0.4940 1.6270 H 1 UNK 0.0645 17 H7 -6.1635 -0.5450 0.5311 H 1 UNK 0.0622 18 H8 -4.9650 -1.3420 -1.3911 H 1 UNK 0.0292 19 H9 -3.6188 -0.3157 -1.1100 H 1 UNK 0.0292 20 H10 -5.6811 -2.3979 1.7643 H 1 UNK 0.2099 21 H11 -5.8191 -0.4652 2.8977 H 1 UNK 0.2100 @BOND 1 2 1 1 2 7 3 1 3 7 6 1 4 1 6 1 5 3 4 1 6 6 5 1 7 5 4 1 8 5 9 1 9 4 8 1 10 2 10 1 11 2 11 1 12 2 12 1 13 3 13 1 14 3 14 1 15 4 15 1 16 5 16 1 17 6 17 1 18 7 18 1 19 7 19 1 20 8 20 1 21 9 21 1 @MOLECULE FDBF03676 22 23 0 0 0 SMALL GASTEIGER @ATOM 1 F 5.0040 2.9770 0.6790 F 1 UNK -0.2025 2 C 5.5570 1.7660 0.5310 C.ar 1 UNK 0.1587 3 C1 4.7490 0.6550 0.2920 C.ar 1 UNK -0.0199 4 C2 5.3210 -0.6120 0.1370 C.ar 1 UNK -0.0359 5 C3 6.7090 -0.7560 0.2230 C.ar 1 UNK -0.0552 6 C4 7.5170 0.3560 0.4620 C.ar 1 UNK -0.0233 7 C5 6.9410 1.6170 0.6160 C.ar 1 UNK 0.1584 8 F1 7.7170 2.6840 0.8440 F 1 UNK -0.2025 9 N 2.1740 -2.3550 -1.1780 N.4 1 UNK 0.2212 10 C6 4.4620 -1.7940 -0.1150 C.3 1 UNK 0.0322 11 C7 3.5180 -1.7870 -1.2830 C.3 1 UNK -0.0165 12 C8 4.7360 -2.6660 -1.3050 C.3 1 UNK 0.0027 13 H 3.7251 0.7680 0.2292 H 1 UNK 0.0650 14 H1 7.1373 -1.6880 0.1093 H 1 UNK 0.0621 15 H2 8.5411 0.2455 0.5249 H 1 UNK 0.0647 16 H3 1.6917 -2.2545 -2.0711 H 1 UNK 0.1997 17 H4 1.6525 -1.8627 -0.4527 H 1 UNK 0.1997 18 H5 2.2407 -3.3439 -0.9369 H 1 UNK 0.1997 19 H6 4.3618 -1.9598 0.9373 H 1 UNK 0.0406 20 H7 3.1165 -1.0326 -1.9269 H 1 UNK 0.0856 21 H8 5.5498 -2.4362 -1.9606 H 1 UNK 0.0328 22 H9 4.9122 -3.7110 -1.4526 H 1 UNK 0.0328 @BOND 1 12 11 1 2 12 10 1 3 11 9 1 4 11 10 1 5 10 4 1 6 4 5 ar 7 4 3 ar 8 5 6 ar 9 3 2 ar 10 6 7 ar 11 2 7 ar 12 2 1 1 13 7 8 1 14 3 13 1 15 5 14 1 16 6 15 1 17 9 16 1 18 9 17 1 19 9 18 1 20 10 19 1 21 11 20 1 22 12 21 1 23 12 22 1 @MOLECULE FDBF03677 17 17 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.6840 -2.0620 0.1980 C.3 1 UNK -0.0243 2 C1 -3.8490 -1.6630 1.6830 C.3 1 UNK 0.0811 3 C2 -4.3270 -0.2100 1.6450 C.3 1 UNK 0.0811 4 C3 -5.1790 -0.1520 0.3850 C.3 1 UNK -0.0243 5 C4 -4.3430 -0.9340 -0.6220 C.3 1 UNK -0.0482 6 O -4.8570 -2.4880 2.2680 O.3 1 UNK -0.3892 7 O1 -5.0610 0.1330 2.8060 O.3 1 UNK -0.3892 8 H -4.1729 -2.9945 0.0072 H 1 UNK 0.0291 9 H1 -2.6534 -2.1846 -0.0623 H 1 UNK 0.0291 10 H2 -2.9492 -1.7754 2.2509 H 1 UNK 0.0619 11 H3 -3.5214 0.4940 1.6270 H 1 UNK 0.0619 12 H4 -5.3243 0.8583 0.0638 H 1 UNK 0.0291 13 H5 -6.1631 -0.5499 0.5195 H 1 UNK 0.0291 14 H6 -4.9650 -1.3420 -1.3911 H 1 UNK 0.0267 15 H7 -3.6188 -0.3157 -1.1100 H 1 UNK 0.0267 16 H8 -5.6811 -2.3979 1.7643 H 1 UNK 0.2099 17 H9 -5.8191 -0.4652 2.8977 H 1 UNK 0.2099 @BOND 1 1 2 1 2 1 5 1 3 2 6 1 4 2 3 1 5 3 7 1 6 3 4 1 7 4 5 1 8 1 8 1 9 1 9 1 10 2 10 1 11 3 11 1 12 4 12 1 13 4 13 1 14 5 14 1 15 5 15 1 16 6 16 1 17 7 17 1 @MOLECULE FDBF03678 18 18 0 0 0 SMALL GASTEIGER @ATOM 1 O 13.5430 -5.8390 0.1770 O.3 1 UNK -0.3891 2 O1 16.7200 -8.2910 0.1220 O.3 1 UNK -0.3770 3 C 16.5950 -6.8590 0.2200 C.3 1 UNK 0.0502 4 C1 15.6970 -6.2830 -0.8920 C.3 1 UNK -0.0008 5 C2 14.2500 -6.7730 -0.6480 C.3 1 UNK 0.0853 6 C3 14.2420 -8.1880 -0.0210 C.3 1 UNK 0.1043 7 O2 14.1650 -8.1140 1.4070 O.3 1 UNK -0.3870 8 C4 15.5430 -8.9130 -0.4240 C.3 1 UNK 0.0760 9 H 13.5627 -4.9621 -0.2373 H 1 UNK 0.2099 10 H1 16.1694 -6.6132 1.1704 H 1 UNK 0.0560 11 H2 17.5706 -6.4329 0.1124 H 1 UNK 0.0560 12 H3 15.7268 -5.2138 -0.8640 H 1 UNK 0.0313 13 H4 16.0409 -6.6100 -1.8510 H 1 UNK 0.0313 14 H5 13.7494 -6.8353 -1.5916 H 1 UNK 0.0620 15 H6 13.3862 -8.7223 -0.3774 H 1 UNK 0.0642 16 H7 14.9346 -7.6319 1.7477 H 1 UNK 0.2100 17 H8 15.6190 -8.9108 -1.4913 H 1 UNK 0.0586 18 H9 15.4926 -9.9072 -0.0317 H 1 UNK 0.0586 @BOND 1 4 5 1 2 4 3 1 3 5 6 1 4 5 1 1 5 8 6 1 6 8 2 1 7 6 7 1 8 2 3 1 9 1 9 1 10 3 10 1 11 3 11 1 12 4 12 1 13 4 13 1 14 5 14 1 15 6 15 1 16 7 16 1 17 8 17 1 18 8 18 1 @MOLECULE FDBF03679 24 24 0 0 0 SMALL GASTEIGER @ATOM 1 O 14.4290 -4.6650 -2.7220 O.2 1 UNK -0.2761 2 C 15.1000 -4.1430 -1.8470 C.2 1 UNK 0.2102 3 N 15.7660 -4.8310 -0.8980 N.am 1 UNK -0.3104 4 C1 15.2120 -2.6480 -1.7900 C.3 1 UNK 0.0122 5 O1 16.7200 -8.2910 0.1220 O.3 1 UNK -0.3754 6 C2 16.5950 -6.8590 0.2200 C.3 1 UNK 0.0662 7 C3 15.6970 -6.2830 -0.8920 C.3 1 UNK 0.0488 8 C4 14.2500 -6.7730 -0.6480 C.3 1 UNK -0.0041 9 C5 14.2420 -8.1880 -0.0210 C.3 1 UNK 0.0802 10 O2 14.1650 -8.1140 1.4070 O.3 1 UNK -0.3895 11 C6 15.5430 -8.9130 -0.4240 C.3 1 UNK 0.0737 12 H 16.2934 -4.3551 -0.2164 H 1 UNK 0.1490 13 H1 14.6447 -2.2171 -2.5884 H 1 UNK 0.0322 14 H2 16.2388 -2.3633 -1.8879 H 1 UNK 0.0322 15 H3 14.8324 -2.2974 -0.8531 H 1 UNK 0.0322 16 H4 16.1694 -6.6132 1.1704 H 1 UNK 0.0578 17 H5 17.5706 -6.4329 0.1124 H 1 UNK 0.0578 18 H6 16.0312 -6.6208 -1.8507 H 1 UNK 0.0522 19 H7 13.7279 -6.8010 -1.5816 H 1 UNK 0.0309 20 H8 13.7709 -6.0973 0.0293 H 1 UNK 0.0309 21 H9 13.3862 -8.7223 -0.3774 H 1 UNK 0.0617 22 H10 14.9346 -7.6319 1.7477 H 1 UNK 0.2099 23 H11 15.6190 -8.9108 -1.4913 H 1 UNK 0.0585 24 H12 15.4926 -9.9072 -0.0317 H 1 UNK 0.0585 @BOND 1 1 2 2 2 2 4 1 3 2 3 am 4 3 7 1 5 7 8 1 6 7 6 1 7 8 9 1 8 11 9 1 9 11 5 1 10 9 10 1 11 5 6 1 12 3 12 1 13 4 13 1 14 4 14 1 15 4 15 1 16 6 16 1 17 6 17 1 18 7 18 1 19 8 19 1 20 8 20 1 21 9 21 1 22 10 22 1 23 11 23 1 24 11 24 1 @MOLECULE FDBF03680 21 21 0 0 0 SMALL GASTEIGER @ATOM 1 O 14.4790 -11.0700 -0.7630 O.3 1 UNK -0.3924 2 C 15.5020 -10.4000 -0.0220 C.3 1 UNK 0.0728 3 O1 16.7200 -8.2910 0.1220 O.3 1 UNK -0.3717 4 C1 16.5950 -6.8590 0.2200 C.3 1 UNK 0.0483 5 C2 15.6970 -6.2830 -0.8920 C.3 1 UNK -0.0270 6 C3 14.2500 -6.7730 -0.6480 C.3 1 UNK -0.0223 7 C4 14.2420 -8.1880 -0.0210 C.3 1 UNK 0.0835 8 O2 14.1650 -8.1140 1.4070 O.3 1 UNK -0.3892 9 C5 15.5430 -8.9130 -0.4240 C.3 1 UNK 0.1074 10 H 14.4553 -12.0056 -0.5082 H 1 UNK 0.2095 11 H1 16.4485 -10.8520 -0.2332 H 1 UNK 0.0584 12 H2 15.2922 -10.4792 1.0242 H 1 UNK 0.0584 13 H3 16.1694 -6.6132 1.1704 H 1 UNK 0.0560 14 H4 17.5706 -6.4329 0.1124 H 1 UNK 0.0560 15 H5 15.7268 -5.2138 -0.8640 H 1 UNK 0.0288 16 H6 16.0409 -6.6100 -1.8510 H 1 UNK 0.0288 17 H7 13.7279 -6.8010 -1.5816 H 1 UNK 0.0292 18 H8 13.7709 -6.0973 0.0293 H 1 UNK 0.0292 19 H9 13.3862 -8.7223 -0.3774 H 1 UNK 0.0620 20 H10 14.9346 -7.6319 1.7477 H 1 UNK 0.2099 21 H11 15.6042 -8.8387 -1.4897 H 1 UNK 0.0645 @BOND 1 5 6 1 2 5 4 1 3 1 2 1 4 6 7 1 5 9 2 1 6 9 7 1 7 9 3 1 8 7 8 1 9 3 4 1 10 1 10 1 11 2 11 1 12 2 12 1 13 4 13 1 14 4 14 1 15 5 15 1 16 5 16 1 17 6 17 1 18 6 18 1 19 7 19 1 20 8 20 1 21 9 21 1 @MOLECULE FDBF03681 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.2240 -2.8370 0.1520 C.2 1 UNK -0.0974 2 C1 1.1650 -2.4190 -0.7060 C.2 1 UNK -0.0263 3 F 2.9740 -3.4570 -1.7700 F 1 UNK -0.2046 4 C2 2.6120 -2.8040 -0.6310 C.3 1 UNK 0.2575 5 F1 2.8540 -3.6700 0.3910 F 1 UNK -0.2046 6 H -0.7539 -2.5285 0.0358 H 1 UNK 0.0533 7 H1 0.4774 -3.4673 0.9288 H 1 UNK 0.0533 8 H2 0.8737 -1.7894 -1.4701 H 1 UNK 0.0622 9 H3 3.1624 -1.8977 -0.4879 H 1 UNK 0.1065 @BOND 1 3 4 1 2 2 4 1 3 2 1 2 4 4 5 1 5 1 6 1 6 1 7 1 7 2 8 1 8 4 9 1 @MOLECULE FDBF03682 24 24 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.2240 -2.8370 0.1520 C.2 1 UNK -0.0771 2 C1 1.1650 -2.4190 -0.7060 C.2 1 UNK -0.0228 3 F 2.9740 -3.4570 -1.7700 F 1 UNK -0.2046 4 C2 2.6120 -2.8040 -0.6310 C.3 1 UNK 0.2577 5 F1 2.8540 -3.6700 0.3910 F 1 UNK -0.2046 6 C3 -1.7500 -1.7510 1.3220 C.3 1 UNK -0.0181 7 C4 -1.2190 -2.4490 0.0590 C.3 1 UNK 0.0057 8 C5 -2.1390 -3.6720 -0.1010 C.3 1 UNK 0.0639 9 C6 -3.4170 -3.3650 0.6970 C.3 1 UNK -0.0002 10 C7 -3.2650 -1.9220 1.1770 C.3 1 UNK 0.0582 11 O -3.8260 -1.0250 0.2250 O.3 1 UNK -0.3917 12 O1 -2.4670 -3.8630 -1.4720 O.3 1 UNK -0.3911 13 H 0.5107 -3.4624 0.9212 H 1 UNK 0.0574 14 H1 0.8737 -1.7894 -1.4701 H 1 UNK 0.0624 15 H2 3.1624 -1.8977 -0.4879 H 1 UNK 0.1065 16 H3 -1.4765 -0.7167 1.3371 H 1 UNK 0.0297 17 H4 -1.3583 -2.1556 2.2318 H 1 UNK 0.0297 18 H5 -1.2414 -1.7965 -0.7887 H 1 UNK 0.0369 19 H6 -1.6595 -4.5613 0.2513 H 1 UNK 0.0600 20 H7 -3.5048 -4.0289 1.5315 H 1 UNK 0.0315 21 H8 -4.2964 -3.4935 0.1011 H 1 UNK 0.0315 22 H9 -3.7763 -1.7133 2.0935 H 1 UNK 0.0594 23 H10 -3.4029 -1.1623 -0.6370 H 1 UNK 0.2098 24 H11 -2.9040 -3.0673 -1.8138 H 1 UNK 0.2098 @BOND 1 3 4 1 2 12 8 1 3 2 4 1 4 2 1 2 5 4 5 1 6 8 7 1 7 8 9 1 8 7 1 1 9 7 6 1 10 11 10 1 11 9 10 1 12 10 6 1 13 1 13 1 14 2 14 1 15 4 15 1 16 6 16 1 17 6 17 1 18 7 18 1 19 8 19 1 20 9 20 1 21 9 21 1 22 10 22 1 23 11 23 1 24 12 24 1 @MOLECULE FDBF03683 12 11 0 0 0 SMALL GASTEIGER @ATOM 1 F 2.9740 -3.4570 -1.7700 F 1 UNK -0.2013 2 C 2.6120 -2.8040 -0.6310 C.3 1 UNK 0.2643 3 F1 2.8540 -3.6700 0.3910 F 1 UNK -0.2013 4 C1 3.5090 -1.5880 -0.4610 C.3 1 UNK 0.0027 5 C2 0.2240 -2.8370 0.1520 C.2 1 UNK -0.0971 6 C3 1.1650 -2.4190 -0.7060 C.2 1 UNK -0.0235 7 H 3.3291 -0.8978 -1.2586 H 1 UNK 0.0290 8 H1 4.5337 -1.8953 -0.4795 H 1 UNK 0.0290 9 H2 3.2953 -1.1152 0.4748 H 1 UNK 0.0290 10 H3 -0.7539 -2.5285 0.0358 H 1 UNK 0.0534 11 H4 0.4774 -3.4673 0.9288 H 1 UNK 0.0534 12 H5 0.8737 -1.7894 -1.4701 H 1 UNK 0.0624 @BOND 1 1 2 1 2 6 2 1 3 6 5 2 4 2 4 1 5 2 3 1 6 4 7 1 7 4 8 1 8 4 9 1 9 5 10 1 10 5 11 1 11 6 12 1 @MOLECULE FDBF03684 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 F 2.9740 -3.4570 -1.7700 F 1 UNK -0.2068 2 C 2.6120 -2.8040 -0.6310 C.3 1 UNK 0.2619 3 F1 2.8540 -3.6700 0.3910 F 1 UNK -0.2068 4 C1 3.5090 -1.5880 -0.4610 C.3 1 UNK 0.1046 5 O 3.1330 -0.9040 0.7290 O.3 1 UNK -0.3894 6 H 1.5891 -2.4913 -0.6570 H 1 UNK 0.1042 7 H1 3.3946 -0.9363 -1.3019 H 1 UNK 0.0613 8 H2 4.5315 -1.8966 -0.3956 H 1 UNK 0.0613 9 H3 2.2057 -0.6271 0.6635 H 1 UNK 0.2096 @BOND 1 1 2 1 2 2 4 1 3 2 3 1 4 4 5 1 5 2 6 1 6 4 7 1 7 4 8 1 8 5 9 1 @MOLECULE FDBF03685 27 27 0 0 0 SMALL GASTEIGER @ATOM 1 F 2.9740 -3.4570 -1.7700 F 1 UNK -0.2013 2 C 2.6120 -2.8040 -0.6310 C.3 1 UNK 0.2645 3 F1 2.8540 -3.6700 0.3910 F 1 UNK -0.2013 4 C1 -1.7500 -1.7510 1.3220 C.3 1 UNK -0.0181 5 C2 -1.2190 -2.4490 0.0590 C.3 1 UNK 0.0057 6 C3 -2.1390 -3.6720 -0.1010 C.3 1 UNK 0.0639 7 C4 -3.4170 -3.3650 0.6970 C.3 1 UNK -0.0002 8 C5 -3.2650 -1.9220 1.1770 C.3 1 UNK 0.0582 9 O -3.8260 -1.0250 0.2250 O.3 1 UNK -0.3917 10 O1 -2.4670 -3.8630 -1.4720 O.3 1 UNK -0.3911 11 C6 3.5090 -1.5880 -0.4610 C.3 1 UNK 0.0027 12 C7 0.2240 -2.8370 0.1520 C.2 1 UNK -0.0768 13 C8 1.1650 -2.4190 -0.7060 C.2 1 UNK -0.0200 14 H -1.4765 -0.7167 1.3371 H 1 UNK 0.0297 15 H1 -1.3583 -2.1556 2.2318 H 1 UNK 0.0297 16 H2 -1.2414 -1.7965 -0.7887 H 1 UNK 0.0369 17 H3 -1.6595 -4.5613 0.2513 H 1 UNK 0.0600 18 H4 -3.5048 -4.0289 1.5315 H 1 UNK 0.0315 19 H5 -4.2964 -3.4935 0.1011 H 1 UNK 0.0315 20 H6 -3.7763 -1.7133 2.0935 H 1 UNK 0.0594 21 H7 -3.4029 -1.1623 -0.6370 H 1 UNK 0.2098 22 H8 -2.9040 -3.0673 -1.8138 H 1 UNK 0.2098 23 H9 3.3291 -0.8978 -1.2586 H 1 UNK 0.0290 24 H10 4.5337 -1.8953 -0.4795 H 1 UNK 0.0290 25 H11 3.2953 -1.1152 0.4748 H 1 UNK 0.0290 26 H12 0.5107 -3.4624 0.9212 H 1 UNK 0.0574 27 H13 0.8737 -1.7894 -1.4701 H 1 UNK 0.0627 @BOND 1 1 2 1 2 10 6 1 3 13 2 1 4 13 12 2 5 2 11 1 6 2 3 1 7 6 5 1 8 6 7 1 9 5 12 1 10 5 4 1 11 9 8 1 12 7 8 1 13 8 4 1 14 4 14 1 15 4 15 1 16 5 16 1 17 6 17 1 18 7 18 1 19 7 19 1 20 8 20 1 21 9 21 1 22 10 22 1 23 11 23 1 24 11 24 1 25 11 25 1 26 12 26 1 27 13 27 1 @MOLECULE FDBF03686 13 12 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.5090 -1.5880 -0.4610 C.3 1 UNK 0.1112 2 C1 0.2240 -2.8370 0.1520 C.2 1 UNK -0.0970 3 C2 1.1650 -2.4190 -0.7060 C.2 1 UNK -0.0209 4 F 2.9740 -3.4570 -1.7700 F 1 UNK -0.1984 5 C3 2.6120 -2.8040 -0.6310 C.3 1 UNK 0.2895 6 F1 2.8540 -3.6700 0.3910 F 1 UNK -0.1984 7 O 3.1330 -0.9040 0.7290 O.3 1 UNK -0.3888 8 H 3.3946 -0.9363 -1.3019 H 1 UNK 0.0620 9 H1 4.5315 -1.8966 -0.3956 H 1 UNK 0.0620 10 H2 -0.7539 -2.5285 0.0358 H 1 UNK 0.0534 11 H3 0.4774 -3.4673 0.9288 H 1 UNK 0.0534 12 H4 0.8737 -1.7894 -1.4701 H 1 UNK 0.0625 13 H5 2.2057 -0.6271 0.6635 H 1 UNK 0.2097 @BOND 1 4 5 1 2 3 5 1 3 3 2 2 4 5 1 1 5 5 6 1 6 1 7 1 7 1 8 1 8 1 9 1 9 2 10 1 10 2 11 1 11 3 12 1 12 7 13 1 @MOLECULE FDBF03687 19 19 0 0 0 SMALL GASTEIGER @ATOM 1 F 2.9740 -3.4570 -1.7700 F 1 UNK -0.2056 2 C 2.6120 -2.8040 -0.6310 C.3 1 UNK 0.2726 3 F1 2.8540 -3.6700 0.3910 F 1 UNK -0.2056 4 C1 3.5090 -1.5880 -0.4610 C.3 1 UNK 0.1497 5 O 3.1330 -0.9040 0.7290 O.3 1 UNK -0.4864 6 C2 3.3420 0.4490 0.7540 C.ar 1 UNK 0.1208 7 C3 4.3920 1.0060 0.0240 C.ar 1 UNK -0.0199 8 C4 4.6050 2.3850 0.0500 C.ar 1 UNK -0.0583 9 C5 3.7690 3.2050 0.8070 C.ar 1 UNK -0.0615 10 C6 2.7190 2.6480 1.5370 C.ar 1 UNK -0.0583 11 C7 2.5060 1.2700 1.5110 C.ar 1 UNK -0.0199 12 H 1.5891 -2.4913 -0.6570 H 1 UNK 0.1054 13 H1 3.3946 -0.9363 -1.3019 H 1 UNK 0.0754 14 H2 4.5315 -1.8966 -0.3956 H 1 UNK 0.0754 15 H3 5.0112 0.3985 -0.5352 H 1 UNK 0.0654 16 H4 5.3810 2.7977 -0.4909 H 1 UNK 0.0619 17 H5 3.9272 4.2246 0.8272 H 1 UNK 0.0618 18 H6 2.0999 3.2555 2.0962 H 1 UNK 0.0619 19 H7 1.7298 0.8576 2.0518 H 1 UNK 0.0654 @BOND 1 1 2 1 2 2 4 1 3 2 3 1 4 4 5 1 5 7 8 ar 6 7 6 ar 7 8 9 ar 8 5 6 1 9 6 11 ar 10 9 10 ar 11 11 10 ar 12 2 12 1 13 4 13 1 14 4 14 1 15 7 15 1 16 8 16 1 17 9 17 1 18 10 18 1 19 11 19 1 @MOLECULE FDBF03688 27 27 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.3100 -0.3010 1.4430 C.3 1 UNK -0.0595 2 C1 0.2240 -2.8370 0.1520 C.2 1 UNK -0.0768 3 C2 1.1650 -2.4190 -0.7060 C.2 1 UNK -0.0228 4 F 2.9740 -3.4570 -1.7700 F 1 UNK -0.2046 5 C3 2.6120 -2.8040 -0.6310 C.3 1 UNK 0.2577 6 F1 2.8540 -3.6700 0.3910 F 1 UNK -0.2046 7 C4 -1.7500 -1.7510 1.3220 C.3 1 UNK -0.0091 8 C5 -1.2190 -2.4490 0.0590 C.3 1 UNK 0.0083 9 C6 -2.1390 -3.6720 -0.1010 C.3 1 UNK 0.0641 10 C7 -3.4170 -3.3650 0.6970 C.3 1 UNK 0.0001 11 C8 -3.2650 -1.9220 1.1770 C.3 1 UNK 0.0608 12 O -3.8260 -1.0250 0.2250 O.3 1 UNK -0.3914 13 O1 -2.4670 -3.8630 -1.4720 O.3 1 UNK -0.3911 14 H -0.2453 -0.2583 1.5405 H 1 UNK 0.0233 15 H1 -1.7651 0.1390 2.3056 H 1 UNK 0.0233 16 H2 -1.6099 0.2369 0.5680 H 1 UNK 0.0233 17 H3 0.5107 -3.4624 0.9212 H 1 UNK 0.0574 18 H4 0.8737 -1.7894 -1.4701 H 1 UNK 0.0624 19 H5 3.1624 -1.8977 -0.4879 H 1 UNK 0.1065 20 H6 -1.3661 -2.1715 2.2279 H 1 UNK 0.0329 21 H7 -1.2414 -1.7965 -0.7887 H 1 UNK 0.0371 22 H8 -1.6595 -4.5613 0.2513 H 1 UNK 0.0600 23 H9 -3.5048 -4.0289 1.5315 H 1 UNK 0.0315 24 H10 -4.2964 -3.4935 0.1011 H 1 UNK 0.0315 25 H11 -3.7763 -1.7133 2.0935 H 1 UNK 0.0597 26 H12 -3.4029 -1.1623 -0.6370 H 1 UNK 0.2098 27 H13 -2.9040 -3.0673 -1.8138 H 1 UNK 0.2098 @BOND 1 4 5 1 2 13 9 1 3 3 5 1 4 3 2 2 5 5 6 1 6 9 8 1 7 9 10 1 8 8 2 1 9 8 7 1 10 12 11 1 11 10 11 1 12 11 7 1 13 7 1 1 14 1 14 1 15 1 15 1 16 1 16 1 17 2 17 1 18 3 18 1 19 5 19 1 20 7 20 1 21 8 21 1 22 9 22 1 23 10 23 1 24 10 24 1 25 11 25 1 26 12 26 1 27 13 27 1 @MOLECULE FDBF03689 30 30 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.5090 -1.5880 -0.4610 C.3 1 UNK 0.0027 2 C1 -1.3100 -0.3010 1.4430 C.3 1 UNK -0.0595 3 C2 0.2240 -2.8370 0.1520 C.2 1 UNK -0.0765 4 C3 1.1650 -2.4190 -0.7060 C.2 1 UNK -0.0200 5 F 2.9740 -3.4570 -1.7700 F 1 UNK -0.2013 6 C4 2.6120 -2.8040 -0.6310 C.3 1 UNK 0.2645 7 F1 2.8540 -3.6700 0.3910 F 1 UNK -0.2013 8 C5 -1.7500 -1.7510 1.3220 C.3 1 UNK -0.0091 9 C6 -1.2190 -2.4490 0.0590 C.3 1 UNK 0.0083 10 C7 -2.1390 -3.6720 -0.1010 C.3 1 UNK 0.0641 11 C8 -3.4170 -3.3650 0.6970 C.3 1 UNK 0.0001 12 C9 -3.2650 -1.9220 1.1770 C.3 1 UNK 0.0608 13 O -3.8260 -1.0250 0.2250 O.3 1 UNK -0.3914 14 O1 -2.4670 -3.8630 -1.4720 O.3 1 UNK -0.3911 15 H 3.3291 -0.8978 -1.2586 H 1 UNK 0.0290 16 H1 4.5337 -1.8953 -0.4795 H 1 UNK 0.0290 17 H2 3.2953 -1.1152 0.4748 H 1 UNK 0.0290 18 H3 -0.2453 -0.2583 1.5405 H 1 UNK 0.0233 19 H4 -1.7651 0.1390 2.3056 H 1 UNK 0.0233 20 H5 -1.6099 0.2369 0.5680 H 1 UNK 0.0233 21 H6 0.5107 -3.4624 0.9212 H 1 UNK 0.0574 22 H7 0.8737 -1.7894 -1.4701 H 1 UNK 0.0627 23 H8 -1.3661 -2.1715 2.2279 H 1 UNK 0.0329 24 H9 -1.2414 -1.7965 -0.7887 H 1 UNK 0.0371 25 H10 -1.6595 -4.5613 0.2513 H 1 UNK 0.0600 26 H11 -3.5048 -4.0289 1.5315 H 1 UNK 0.0315 27 H12 -4.2964 -3.4935 0.1011 H 1 UNK 0.0315 28 H13 -3.7763 -1.7133 2.0935 H 1 UNK 0.0597 29 H14 -3.4029 -1.1623 -0.6370 H 1 UNK 0.2098 30 H15 -2.9040 -3.0673 -1.8138 H 1 UNK 0.2098 @BOND 1 5 6 1 2 14 10 1 3 4 6 1 4 4 3 2 5 6 1 1 6 6 7 1 7 10 9 1 8 10 11 1 9 9 3 1 10 9 8 1 11 13 12 1 12 11 12 1 13 12 8 1 14 8 2 1 15 1 15 1 16 1 16 1 17 1 17 1 18 2 18 1 19 2 19 1 20 2 20 1 21 3 21 1 22 4 22 1 23 8 23 1 24 9 24 1 25 10 25 1 26 11 26 1 27 11 27 1 28 12 28 1 29 13 29 1 30 14 30 1 @MOLECULE FDBF03690 17 17 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.1060 0.9690 -0.2290 C.ar 1 UNK -0.0403 2 C1 -3.4980 1.0020 -0.1550 C.ar 1 UNK -0.0566 3 C2 -4.2130 -0.1740 0.0700 C.ar 1 UNK -0.0201 4 C3 -3.5350 -1.3840 0.2210 C.ar 1 UNK 0.1186 5 C4 -2.1430 -1.4170 0.1470 C.ar 1 UNK 0.0010 6 C5 -1.4280 -0.2400 -0.0780 C.ar 1 UNK 0.0366 7 O -4.2180 -2.5420 0.4430 O.3 1 UNK -0.5067 8 O1 0.4580 -2.5780 0.1810 O.2 1 UNK -0.2792 9 C6 0.8020 -1.4120 -0.0210 C.2 1 UNK 0.2041 10 N -0.0150 -0.2950 -0.1500 N.am 1 UNK -0.2880 11 H -1.5774 1.8396 -0.3956 H 1 UNK 0.0636 12 H1 -3.9994 1.8971 -0.2668 H 1 UNK 0.0619 13 H2 -5.2432 -0.1493 0.1248 H 1 UNK 0.0654 14 H3 -1.6415 -2.3120 0.2586 H 1 UNK 0.0673 15 H4 -5.1535 -2.5316 0.4946 H 1 UNK 0.2921 16 H5 1.8170 -1.2452 -0.1042 H 1 UNK 0.1255 17 H6 0.4440 0.5610 -0.3108 H 1 UNK 0.1545 @BOND 1 1 2 ar 2 1 6 ar 3 2 3 ar 4 10 6 1 5 10 9 am 6 6 5 ar 7 9 8 2 8 3 4 ar 9 5 4 ar 10 4 7 1 11 1 11 1 12 2 12 1 13 3 13 1 14 5 14 1 15 7 15 1 16 9 16 1 17 10 17 1 @MOLECULE FDBF03691 29 29 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.1060 0.9690 -0.2290 C.ar 1 UNK -0.0206 2 C1 -3.4980 1.0020 -0.1550 C.ar 1 UNK -0.0529 3 C2 -4.2130 -0.1740 0.0700 C.ar 1 UNK -0.0198 4 C3 -3.5350 -1.3840 0.2210 C.ar 1 UNK 0.1186 5 C4 -2.1430 -1.4170 0.1470 C.ar 1 UNK 0.0013 6 C5 -1.4280 -0.2400 -0.0780 C.ar 1 UNK 0.0403 7 O -4.2180 -2.5420 0.4430 O.3 1 UNK -0.5067 8 O1 0.4580 -2.5780 0.1810 O.2 1 UNK -0.2792 9 C6 0.8020 -1.4120 -0.0210 C.2 1 UNK 0.2041 10 N -0.0150 -0.2950 -0.1500 N.am 1 UNK -0.2877 11 C7 -1.3660 2.2450 -0.4710 C.3 1 UNK -0.0109 12 C8 -2.3490 3.4480 -0.6040 C.3 1 UNK -0.0560 13 C9 -0.5300 2.1700 -1.7850 C.3 1 UNK -0.0560 14 C10 -0.3530 2.6530 0.6470 C.3 1 UNK -0.0560 15 H -3.9994 1.8971 -0.2668 H 1 UNK 0.0622 16 H1 -5.2432 -0.1493 0.1248 H 1 UNK 0.0654 17 H2 -1.6415 -2.3120 0.2586 H 1 UNK 0.0673 18 H3 -5.1535 -2.5316 0.4946 H 1 UNK 0.2921 19 H4 1.8170 -1.2452 -0.1042 H 1 UNK 0.1255 20 H5 0.4440 0.5610 -0.3108 H 1 UNK 0.1546 21 H6 -3.0755 3.2331 -1.3596 H 1 UNK 0.0238 22 H7 -1.8023 4.3271 -0.8746 H 1 UNK 0.0238 23 H8 -2.8437 3.6094 0.3309 H 1 UNK 0.0238 24 H9 -1.1678 1.8930 -2.5982 H 1 UNK 0.0238 25 H10 0.2441 1.4396 -1.6741 H 1 UNK 0.0238 26 H11 -0.0925 3.1259 -1.9845 H 1 UNK 0.0238 27 H12 0.1212 3.5742 0.3798 H 1 UNK 0.0238 28 H13 0.3878 1.8883 0.7534 H 1 UNK 0.0238 29 H14 -0.8744 2.7758 1.5732 H 1 UNK 0.0238 @BOND 1 13 11 1 2 12 11 1 3 11 1 1 4 11 14 1 5 1 2 ar 6 1 6 ar 7 2 3 ar 8 10 6 1 9 10 9 am 10 6 5 ar 11 9 8 2 12 3 4 ar 13 5 4 ar 14 4 7 1 15 2 15 1 16 3 16 1 17 5 17 1 18 7 18 1 19 9 19 1 20 10 20 1 21 12 21 1 22 12 22 1 23 12 23 1 24 13 24 1 25 13 25 1 26 13 26 1 27 14 27 1 28 14 28 1 29 14 29 1 @MOLECULE FDBF03692 29 29 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.1060 0.9690 -0.2290 C.ar 1 UNK -0.0400 2 C1 -3.4980 1.0020 -0.1550 C.ar 1 UNK -0.0529 3 C2 -4.2130 -0.1740 0.0700 C.ar 1 UNK -0.0005 4 C3 -3.5350 -1.3840 0.2210 C.ar 1 UNK 0.1223 5 C4 -2.1430 -1.4170 0.1470 C.ar 1 UNK 0.0013 6 C5 -1.4280 -0.2400 -0.0780 C.ar 1 UNK 0.0366 7 O -4.2180 -2.5420 0.4430 O.3 1 UNK -0.5064 8 O1 0.4580 -2.5780 0.1810 O.2 1 UNK -0.2792 9 C6 0.8020 -1.4120 -0.0210 C.2 1 UNK 0.2041 10 N -0.0150 -0.2950 -0.1500 N.am 1 UNK -0.2880 11 C7 -5.7030 -0.1200 0.1470 C.3 1 UNK -0.0092 12 C8 -6.4600 -0.9840 -0.9150 C.3 1 UNK -0.0559 13 C9 -6.2260 1.3360 -0.0520 C.3 1 UNK -0.0559 14 C10 -6.2150 -0.6210 1.5320 C.3 1 UNK -0.0559 15 H -1.5774 1.8396 -0.3956 H 1 UNK 0.0636 16 H1 -3.9994 1.8971 -0.2668 H 1 UNK 0.0622 17 H2 -1.6415 -2.3120 0.2586 H 1 UNK 0.0673 18 H3 -5.1535 -2.5316 0.4946 H 1 UNK 0.2921 19 H4 1.8170 -1.2452 -0.1042 H 1 UNK 0.1255 20 H5 0.4440 0.5610 -0.3108 H 1 UNK 0.1545 21 H6 -6.1538 -0.6905 -1.8974 H 1 UNK 0.0238 22 H7 -7.5143 -0.8345 -0.8105 H 1 UNK 0.0238 23 H8 -6.2296 -2.0179 -0.7635 H 1 UNK 0.0238 24 H9 -5.8904 1.7095 -0.9969 H 1 UNK 0.0238 25 H10 -5.8507 1.9601 0.7319 H 1 UNK 0.0238 26 H11 -7.2957 1.3372 -0.0276 H 1 UNK 0.0238 27 H12 -7.2835 -0.5706 1.5568 H 1 UNK 0.0238 28 H13 -5.8108 -0.0032 2.3065 H 1 UNK 0.0238 29 H14 -5.9020 -1.6330 1.6832 H 1 UNK 0.0238 @BOND 1 12 11 1 2 1 2 ar 3 1 6 ar 4 2 3 ar 5 10 6 1 6 10 9 am 7 6 5 ar 8 13 11 1 9 9 8 2 10 3 11 1 11 3 4 ar 12 5 4 ar 13 11 14 1 14 4 7 1 15 1 15 1 16 2 16 1 17 5 17 1 18 7 18 1 19 9 19 1 20 10 20 1 21 12 21 1 22 12 22 1 23 12 23 1 24 13 24 1 25 13 25 1 26 13 26 1 27 14 27 1 28 14 28 1 29 14 29 1 @MOLECULE FDBF03693 18 19 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.3590 0.4330 1.6670 O.2 1 UNK -0.2872 2 C 2.9360 -0.1330 0.7460 C.2 1 UNK 0.1894 3 C1 2.2210 -1.0830 -0.1550 C.3 1 UNK 0.0017 4 C2 2.9200 -1.6640 -1.1390 C.3 1 UNK 0.0058 5 N 4.2490 -1.4520 -1.3820 N.4 1 UNK -0.3604 6 C3 5.0000 -0.5770 -0.5880 C.3 1 UNK 0.0501 7 C4 4.3830 0.1000 0.4810 C.3 1 UNK 0.0450 8 C5 5.1140 0.9780 1.2860 C.3 1 UNK -0.0490 9 C6 6.4680 1.1840 1.0250 C.3 1 UNK -0.0610 10 C7 7.0890 0.5170 -0.0330 C.3 1 UNK -0.0598 11 C8 6.3580 -0.3600 -0.8360 C.3 1 UNK -0.0377 12 H 1.2178 -1.2865 -0.0241 H 1 UNK 0.0670 13 H1 2.4190 -2.3195 -1.7590 H 1 UNK 0.0808 14 H2 4.6853 -1.9230 -2.1284 H 1 UNK 0.1653 15 H3 4.6548 1.4704 2.0681 H 1 UNK 0.0625 16 H4 7.0130 1.8315 1.6156 H 1 UNK 0.0618 17 H5 8.0915 0.6729 -0.2218 H 1 UNK 0.0618 18 H6 6.8225 -0.8503 -1.6163 H 1 UNK 0.0638 @BOND 1 1 2 2 2 2 3 1 3 2 7 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 8 9 1 11 9 10 1 12 10 11 1 13 3 12 1 14 4 13 1 15 5 14 1 16 8 15 1 17 9 16 1 18 10 17 1 19 11 18 1 @MOLECULE FDBF03694 21 22 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.0850 -0.8120 0.7030 O.3 1 UNK -0.4644 2 C 1.8760 -0.4210 1.2140 C.2 1 UNK 0.3410 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 0.0820 5 N 1.1460 2.0360 -0.5550 N.ar 1 UNK -0.3438 6 C2 1.5460 2.0160 0.7560 C.ar 1 UNK 0.0801 7 C3 1.5580 3.3550 1.1350 C.ar 1 UNK 0.0896 8 N1 1.1770 4.1630 0.0880 N.ar 1 UNK -0.2359 9 C4 0.9370 3.3400 -0.9080 C.ar 1 UNK 0.0945 10 C5 1.9310 3.6930 2.4470 C.ar 1 UNK -0.0342 11 C6 2.2790 2.6620 3.3290 C.ar 1 UNK -0.0588 12 C7 2.2580 1.3270 2.9190 C.ar 1 UNK -0.0456 13 C8 1.8890 0.9730 1.6170 C.ar 1 UNK 0.0843 14 H 4.1851 -2.3447 -0.1066 H 1 UNK 0.0661 15 H1 2.4844 -2.3579 -0.5071 H 1 UNK 0.0661 16 H2 3.0090 -2.8263 1.0925 H 1 UNK 0.0661 17 H3 1.0300 1.2514 -1.1382 H 1 UNK 0.1668 18 H4 0.6276 3.6421 -1.8450 H 1 UNK 0.1027 19 H5 1.9481 4.6782 2.7537 H 1 UNK 0.0639 20 H6 2.5551 2.8923 4.2964 H 1 UNK 0.0618 21 H7 2.5198 0.5875 3.5896 H 1 UNK 0.0626 @BOND 1 9 5 ar 2 9 8 ar 3 5 6 ar 4 8 7 ar 5 4 1 1 6 1 2 1 7 6 7 ar 8 6 13 ar 9 7 10 ar 10 2 3 2 11 2 13 1 12 13 12 ar 13 10 11 ar 14 12 11 ar 15 4 14 1 16 4 15 1 17 4 16 1 18 5 17 1 19 9 18 1 20 10 19 1 21 11 20 1 22 12 21 1 @MOLECULE FDBF03696 22 23 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.3470 5.1010 -2.3940 C.3 1 UNK 0.0898 2 C1 -0.0880 5.2590 -3.8350 C.3 1 UNK -0.0306 3 O 0.5410 3.7100 -2.1150 O.3 1 UNK -0.4640 4 N 1.1460 2.0360 -0.5550 N.ar 1 UNK -0.3078 5 C2 1.5460 2.0160 0.7560 C.ar 1 UNK 0.0688 6 C3 1.5580 3.3550 1.1350 C.ar 1 UNK 0.0925 7 N1 1.1770 4.1630 0.0880 N.ar 1 UNK -0.1951 8 C4 0.9370 3.3400 -0.9080 C.ar 1 UNK 0.2965 9 C5 1.9310 3.6930 2.4470 C.ar 1 UNK -0.0341 10 C6 2.2790 2.6620 3.3290 C.ar 1 UNK -0.0596 11 C7 2.2580 1.3270 2.9190 C.ar 1 UNK -0.0597 12 C8 1.8890 0.9730 1.6170 C.ar 1 UNK -0.0362 13 H -0.4081 5.4948 -1.7462 H 1 UNK 0.0695 14 H1 1.2612 5.6329 -2.2322 H 1 UNK 0.0695 15 H2 -1.0022 4.7257 -3.9921 H 1 UNK 0.0262 16 H3 0.6693 4.8668 -4.4812 H 1 UNK 0.0262 17 H4 -0.2386 6.2962 -4.0504 H 1 UNK 0.0262 18 H5 1.0300 1.2514 -1.1382 H 1 UNK 0.1704 19 H6 1.9481 4.6782 2.7537 H 1 UNK 0.0639 20 H7 2.5551 2.8923 4.2964 H 1 UNK 0.0618 21 H8 2.5198 0.5875 3.5896 H 1 UNK 0.0618 22 H9 1.8713 -0.0116 1.3083 H 1 UNK 0.0639 @BOND 1 2 1 1 2 1 3 1 3 3 8 1 4 8 4 ar 5 8 7 ar 6 4 5 ar 7 7 6 ar 8 5 6 ar 9 5 12 ar 10 6 9 ar 11 12 11 ar 12 9 10 ar 13 11 10 ar 14 1 13 1 15 1 14 1 16 2 15 1 17 2 16 1 18 2 17 1 19 4 18 1 20 9 19 1 21 10 20 1 22 11 21 1 23 12 22 1 @MOLECULE FDBF03697 28 30 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.4340 0.3590 -1.3520 C.ar 1 UNK -0.0277 2 C1 -0.6490 -1.0160 -1.2540 C.ar 1 UNK -0.0569 3 C2 -1.9500 -1.5140 -1.1840 C.ar 1 UNK -0.0614 4 C3 -3.0350 -0.6390 -1.2140 C.ar 1 UNK -0.0617 5 C4 -2.8200 0.7360 -1.3120 C.ar 1 UNK -0.0614 6 C5 -1.5190 1.2350 -1.3810 C.ar 1 UNK -0.0569 7 N 1.1460 2.0360 -0.5550 N.ar 1 UNK -0.3257 8 C6 1.5460 2.0160 0.7560 C.ar 1 UNK 0.0689 9 C7 1.5580 3.3550 1.1350 C.ar 1 UNK 0.0890 10 N1 1.1770 4.1630 0.0880 N.ar 1 UNK -0.2357 11 C8 0.9370 3.3400 -0.9080 C.ar 1 UNK 0.0973 12 C9 1.9310 3.6930 2.4470 C.ar 1 UNK -0.0342 13 C10 2.2790 2.6620 3.3290 C.ar 1 UNK -0.0596 14 C11 2.2580 1.3270 2.9190 C.ar 1 UNK -0.0597 15 C12 1.8890 0.9730 1.6170 C.ar 1 UNK -0.0361 16 C13 0.9700 0.8970 -1.4270 C.3 1 UNK 0.0497 17 H 0.1539 -1.6641 -1.2333 H 1 UNK 0.0621 18 H1 -2.1096 -2.5309 -1.1099 H 1 UNK 0.0618 19 H2 -3.9973 -1.0084 -1.1637 H 1 UNK 0.0618 20 H3 -3.6231 1.3838 -1.3334 H 1 UNK 0.0618 21 H4 -1.3595 2.2520 -1.4535 H 1 UNK 0.0621 22 H5 0.6276 3.6421 -1.8450 H 1 UNK 0.1029 23 H6 1.9481 4.6782 2.7537 H 1 UNK 0.0639 24 H7 2.5551 2.8923 4.2964 H 1 UNK 0.0618 25 H8 2.5198 0.5875 3.5896 H 1 UNK 0.0618 26 H9 1.8713 -0.0116 1.3083 H 1 UNK 0.0639 27 H10 1.1753 1.1946 -2.4341 H 1 UNK 0.0542 28 H11 1.6429 0.1263 -1.1139 H 1 UNK 0.0542 @BOND 1 16 1 1 2 16 7 1 3 6 1 ar 4 6 5 ar 5 1 2 ar 6 5 4 ar 7 2 3 ar 8 4 3 ar 9 11 7 ar 10 11 10 ar 11 7 8 ar 12 10 9 ar 13 8 9 ar 14 8 15 ar 15 9 12 ar 16 15 14 ar 17 12 13 ar 18 14 13 ar 19 2 17 1 20 3 18 1 21 4 19 1 22 5 20 1 23 6 21 1 24 11 22 1 25 12 23 1 26 13 24 1 27 14 25 1 28 15 26 1 29 16 27 1 30 16 28 1 @MOLECULE FDBF03698 24 25 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.0850 -0.8120 0.7030 O.3 1 UNK -0.4644 2 C 1.8760 -0.4210 1.2140 C.2 1 UNK 0.3410 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 0.0820 5 N 1.1460 2.0360 -0.5550 N.ar 1 UNK -0.3326 6 C2 1.5460 2.0160 0.7560 C.ar 1 UNK 0.0825 7 C3 1.5580 3.3550 1.1350 C.ar 1 UNK 0.0898 8 N1 1.1770 4.1630 0.0880 N.ar 1 UNK -0.2357 9 C4 0.9370 3.3400 -0.9080 C.ar 1 UNK 0.0968 10 C5 1.9310 3.6930 2.4470 C.ar 1 UNK -0.0342 11 C6 2.2790 2.6620 3.3290 C.ar 1 UNK -0.0588 12 C7 2.2580 1.3270 2.9190 C.ar 1 UNK -0.0456 13 C8 1.8890 0.9730 1.6170 C.ar 1 UNK 0.0845 14 C9 0.9700 0.8970 -1.4270 C.3 1 UNK 0.0133 15 H 4.1851 -2.3447 -0.1066 H 1 UNK 0.0661 16 H1 2.4844 -2.3579 -0.5071 H 1 UNK 0.0661 17 H2 3.0090 -2.8263 1.0925 H 1 UNK 0.0661 18 H3 0.6276 3.6421 -1.8450 H 1 UNK 0.1029 19 H4 1.9481 4.6782 2.7537 H 1 UNK 0.0639 20 H5 2.5551 2.8923 4.2964 H 1 UNK 0.0618 21 H6 2.5198 0.5875 3.5896 H 1 UNK 0.0626 22 H7 0.6506 1.2323 -2.3916 H 1 UNK 0.0456 23 H8 0.2310 0.2426 -1.0142 H 1 UNK 0.0456 24 H9 1.8981 0.3729 -1.5208 H 1 UNK 0.0456 @BOND 1 14 5 1 2 9 5 ar 3 9 8 ar 4 5 6 ar 5 8 7 ar 6 4 1 1 7 1 2 1 8 6 7 ar 9 6 13 ar 10 7 10 ar 11 2 3 2 12 2 13 1 13 13 12 ar 14 10 11 ar 15 12 11 ar 16 4 15 1 17 4 16 1 18 4 17 1 19 9 18 1 20 10 19 1 21 11 20 1 22 12 21 1 23 14 22 1 24 14 23 1 25 14 24 1 @MOLECULE FDBF03699 25 26 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.3470 5.1010 -2.3940 C.3 1 UNK 0.0899 2 C1 -0.0880 5.2590 -3.8350 C.3 1 UNK -0.0306 3 O 0.5410 3.7100 -2.1150 O.3 1 UNK -0.4638 4 N 1.1460 2.0360 -0.5550 N.ar 1 UNK -0.2969 5 C2 1.5460 2.0160 0.7560 C.ar 1 UNK 0.0714 6 C3 1.5580 3.3550 1.1350 C.ar 1 UNK 0.0927 7 N1 1.1770 4.1630 0.0880 N.ar 1 UNK -0.1949 8 C4 0.9370 3.3400 -0.9080 C.ar 1 UNK 0.2989 9 C5 1.9310 3.6930 2.4470 C.ar 1 UNK -0.0341 10 C6 2.2790 2.6620 3.3290 C.ar 1 UNK -0.0596 11 C7 2.2580 1.3270 2.9190 C.ar 1 UNK -0.0597 12 C8 1.8890 0.9730 1.6170 C.ar 1 UNK -0.0360 13 C9 0.9700 0.8970 -1.4270 C.3 1 UNK 0.0167 14 H -0.4081 5.4948 -1.7462 H 1 UNK 0.0695 15 H1 1.2612 5.6329 -2.2322 H 1 UNK 0.0695 16 H2 -1.0022 4.7257 -3.9921 H 1 UNK 0.0262 17 H3 0.6693 4.8668 -4.4812 H 1 UNK 0.0262 18 H4 -0.2386 6.2962 -4.0504 H 1 UNK 0.0262 19 H5 1.9481 4.6782 2.7537 H 1 UNK 0.0639 20 H6 2.5551 2.8923 4.2964 H 1 UNK 0.0618 21 H7 2.5198 0.5875 3.5896 H 1 UNK 0.0618 22 H8 1.8713 -0.0116 1.3083 H 1 UNK 0.0639 23 H9 0.6506 1.2323 -2.3916 H 1 UNK 0.0457 24 H10 0.2310 0.2426 -1.0142 H 1 UNK 0.0457 25 H11 1.8981 0.3729 -1.5208 H 1 UNK 0.0457 @BOND 1 2 1 1 2 1 3 1 3 3 8 1 4 13 4 1 5 8 4 ar 6 8 7 ar 7 4 5 ar 8 7 6 ar 9 5 6 ar 10 5 12 ar 11 6 9 ar 12 12 11 ar 13 9 10 ar 14 11 10 ar 15 1 14 1 16 1 15 1 17 2 16 1 18 2 17 1 19 2 18 1 20 9 19 1 21 10 20 1 22 11 21 1 23 12 22 1 24 13 23 1 25 13 24 1 26 13 25 1 @MOLECULE FDBF03700 29 31 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.5410 3.7100 -2.1150 O.2 1 UNK -0.2465 2 C -0.4340 0.3590 -1.3520 C.ar 1 UNK -0.0276 3 C1 -0.6490 -1.0160 -1.2540 C.ar 1 UNK -0.0569 4 C2 -1.9500 -1.5140 -1.1840 C.ar 1 UNK -0.0614 5 C3 -3.0350 -0.6390 -1.2140 C.ar 1 UNK -0.0617 6 C4 -2.8200 0.7360 -1.3120 C.ar 1 UNK -0.0614 7 C5 -1.5190 1.2350 -1.3810 C.ar 1 UNK -0.0569 8 N 1.1460 2.0360 -0.5550 N.ar 1 UNK -0.2879 9 C6 1.5460 2.0160 0.7560 C.ar 1 UNK 0.0700 10 C7 1.5580 3.3550 1.1350 C.ar 1 UNK 0.0670 11 N1 1.1770 4.1630 0.0880 N.ar 1 UNK -0.3059 12 C8 0.9370 3.3400 -0.9080 C.ar 1 UNK 0.3279 13 C9 1.9310 3.6930 2.4470 C.ar 1 UNK -0.0362 14 C10 2.2790 2.6620 3.3290 C.ar 1 UNK -0.0597 15 C11 2.2580 1.3270 2.9190 C.ar 1 UNK -0.0597 16 C12 1.8890 0.9730 1.6170 C.ar 1 UNK -0.0360 17 C13 0.9700 0.8970 -1.4270 C.3 1 UNK 0.0531 18 H 0.1539 -1.6641 -1.2333 H 1 UNK 0.0621 19 H1 -2.1096 -2.5309 -1.1099 H 1 UNK 0.0618 20 H2 -3.9973 -1.0084 -1.1637 H 1 UNK 0.0618 21 H3 -3.6231 1.3838 -1.3334 H 1 UNK 0.0618 22 H4 -1.3595 2.2520 -1.4535 H 1 UNK 0.0621 23 H5 1.1008 5.1445 0.0857 H 1 UNK 0.1704 24 H6 1.9481 4.6782 2.7537 H 1 UNK 0.0639 25 H7 2.5551 2.8923 4.2964 H 1 UNK 0.0618 26 H8 2.5198 0.5875 3.5896 H 1 UNK 0.0618 27 H9 1.8713 -0.0116 1.3083 H 1 UNK 0.0639 28 H10 1.1753 1.1946 -2.4341 H 1 UNK 0.0543 29 H11 1.6429 0.1263 -1.1139 H 1 UNK 0.0543 @BOND 1 1 12 2 2 17 2 1 3 17 8 1 4 7 2 ar 5 7 6 ar 6 2 3 ar 7 6 5 ar 8 3 4 ar 9 5 4 ar 10 12 8 ar 11 12 11 ar 12 8 9 ar 13 11 10 ar 14 9 10 ar 15 9 16 ar 16 10 13 ar 17 16 15 ar 18 13 14 ar 19 15 14 ar 20 3 18 1 21 4 19 1 22 5 20 1 23 6 21 1 24 7 22 1 25 11 23 1 26 13 24 1 27 14 25 1 28 15 26 1 29 16 27 1 30 17 28 1 31 17 29 1 @MOLECULE FDBF03702 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 O 5.6290 -1.9530 0.4790 O.2 1 UNK -0.3991 2 C 4.5640 -2.4310 -0.2570 C.ar 1 UNK 0.1369 3 C1 4.9700 -3.0590 -1.3410 C.ar 1 UNK 0.1440 4 O1 6.3470 -3.0630 -1.4360 O.2 1 UNK -0.3962 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 -0.0031 8 H 3.5740 -2.3114 0.0086 H 1 UNK 0.1066 9 H1 3.1608 -3.6502 -2.2219 H 1 UNK 0.0309 10 H2 4.4869 -4.7613 -2.4668 H 1 UNK 0.0309 11 H3 4.4298 -3.2592 -3.3576 H 1 UNK 0.0309 @BOND 1 1 2 ar 2 1 5 ar 3 2 3 ar 4 3 4 ar 5 3 7 1 6 4 5 ar 7 5 6 2 8 2 8 1 9 7 9 1 10 7 10 1 11 7 11 1 @MOLECULE FDBF03704 28 28 0 0 0 SMALL GASTEIGER @ATOM 1 N -10.4150 -0.0520 -2.1230 N.4 1 UNK 0.2349 2 C -11.6230 0.7240 -1.8060 C.3 1 UNK -0.0430 3 C1 -10.0440 0.2840 -3.5070 C.3 1 UNK -0.0430 4 C2 -9.3250 0.2390 -1.1700 C.3 1 UNK 0.0052 5 C3 -9.5760 -0.4390 0.1990 C.3 1 UNK 0.0983 6 O -8.4960 -0.1840 1.1080 O.3 1 UNK -0.3713 7 C4 -7.2740 -0.7520 0.6230 C.3 1 UNK 0.0485 8 C5 -6.8650 -0.0580 -0.6920 C.3 1 UNK -0.0243 9 C6 -7.9810 -0.2790 -1.7280 C.3 1 UNK -0.0052 10 C7 -10.8680 0.0870 0.8520 C.3 1 UNK -0.0334 11 H -10.5921 -1.0530 -2.0395 H 1 UNK 0.2031 12 H1 -11.4110 1.7685 -1.9008 H 1 UNK 0.0778 13 H2 -11.9302 0.5120 -0.8032 H 1 UNK 0.0778 14 H3 -12.4069 0.4562 -2.4833 H 1 UNK 0.0778 15 H4 -9.8609 1.3356 -3.5819 H 1 UNK 0.0778 16 H5 -10.8422 0.0131 -4.1660 H 1 UNK 0.0778 17 H6 -9.1591 -0.2524 -3.7793 H 1 UNK 0.0778 18 H7 -9.2921 1.3001 -1.0363 H 1 UNK 0.0877 19 H8 -9.6595 -1.4887 0.0089 H 1 UNK 0.0650 20 H9 -6.5035 -0.6143 1.3525 H 1 UNK 0.0560 21 H10 -7.4156 -1.7972 0.4432 H 1 UNK 0.0560 22 H11 -6.7334 0.9901 -0.5213 H 1 UNK 0.0289 23 H12 -5.9443 -0.4675 -1.0518 H 1 UNK 0.0289 24 H13 -7.7416 0.2511 -2.6261 H 1 UNK 0.0321 25 H14 -8.0657 -1.3249 -1.9375 H 1 UNK 0.0321 26 H15 -10.7724 1.1365 1.0370 H 1 UNK 0.0256 27 H16 -11.0340 -0.4246 1.7770 H 1 UNK 0.0256 28 H17 -11.6952 -0.0855 0.1956 H 1 UNK 0.0256 @BOND 1 3 1 1 2 1 2 1 3 1 4 1 4 9 4 1 5 9 8 1 6 4 5 1 7 8 7 1 8 5 10 1 9 5 6 1 10 7 6 1 11 1 11 1 12 2 12 1 13 2 13 1 14 2 14 1 15 3 15 1 16 3 16 1 17 3 17 1 18 4 18 1 19 5 19 1 20 7 20 1 21 7 21 1 22 8 22 1 23 8 23 1 24 9 24 1 25 9 25 1 26 10 26 1 27 10 27 1 28 10 28 1 @MOLECULE FDBF03705 22 22 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.0230 3.4420 0.2130 O.3 1 UNK -0.3918 2 C 2.7140 6.6550 -0.4920 C.3 1 UNK -0.0415 3 C1 2.5600 5.3370 -1.2820 C.3 1 UNK -0.0243 4 C2 3.5690 4.2550 -0.8330 C.3 1 UNK 0.0555 5 C3 4.8800 4.9100 -0.3470 C.3 1 UNK -0.0268 6 C4 4.6250 5.7680 0.9130 C.3 1 UNK -0.0505 7 C5 3.1960 6.3650 0.9440 C.3 1 UNK -0.0503 8 C6 1.3590 7.3860 -0.4700 C.3 1 UNK -0.0623 9 H 2.1995 3.0310 -0.0934 H 1 UNK 0.2098 10 H1 3.4447 7.2757 -0.9671 H 1 UNK 0.0299 11 H2 1.5683 4.9631 -1.1353 H 1 UNK 0.0293 12 H3 2.7515 5.5519 -2.3125 H 1 UNK 0.0293 13 H4 3.7757 3.6316 -1.6777 H 1 UNK 0.0593 14 H5 5.2706 5.5335 -1.1239 H 1 UNK 0.0290 15 H6 5.5810 4.1392 -0.1034 H 1 UNK 0.0290 16 H7 5.3327 6.5703 0.9309 H 1 UNK 0.0266 17 H8 4.7305 5.1317 1.7668 H 1 UNK 0.0266 18 H9 2.5303 5.6668 1.4070 H 1 UNK 0.0268 19 H10 3.2090 7.2784 1.5012 H 1 UNK 0.0268 20 H11 0.6272 6.7665 0.0049 H 1 UNK 0.0232 21 H12 1.0512 7.5969 -1.4728 H 1 UNK 0.0232 22 H13 1.4570 8.3026 0.0732 H 1 UNK 0.0232 @BOND 1 3 4 1 2 3 2 1 3 4 5 1 4 4 1 1 5 2 8 1 6 2 7 1 7 5 6 1 8 6 7 1 9 1 9 1 10 2 10 1 11 3 11 1 12 3 12 1 13 4 13 1 14 5 14 1 15 5 15 1 16 6 16 1 17 6 17 1 18 7 18 1 19 7 19 1 20 8 20 1 21 8 21 1 22 8 22 1 @MOLECULE FDBF03706 25 25 0 0 0 SMALL GASTEIGER @ATOM 1 O 5.8700 3.9190 -0.0470 O.3 1 UNK -0.3798 2 C 6.2260 3.2020 -1.2330 C.3 1 UNK 0.0368 3 C1 2.7140 6.6550 -0.4920 C.3 1 UNK -0.0437 4 C2 2.5600 5.3370 -1.2820 C.3 1 UNK -0.0481 5 C3 3.5690 4.2550 -0.8330 C.3 1 UNK -0.0264 6 C4 4.8800 4.9100 -0.3470 C.3 1 UNK 0.0584 7 C5 4.6250 5.7680 0.9130 C.3 1 UNK -0.0264 8 C6 3.1960 6.3650 0.9440 C.3 1 UNK -0.0481 9 C7 1.3590 7.3860 -0.4700 C.3 1 UNK -0.0624 10 H 6.9653 2.4656 -0.9962 H 1 UNK 0.0524 11 H1 6.6209 3.8838 -1.9570 H 1 UNK 0.0524 12 H2 5.3581 2.7205 -1.6327 H 1 UNK 0.0524 13 H3 3.4447 7.2757 -0.9671 H 1 UNK 0.0298 14 H4 1.5683 4.9631 -1.1353 H 1 UNK 0.0269 15 H5 2.7515 5.5519 -2.3125 H 1 UNK 0.0269 16 H6 3.7828 3.6082 -1.6581 H 1 UNK 0.0290 17 H7 3.1417 3.6948 -0.0278 H 1 UNK 0.0290 18 H8 5.2398 5.5347 -1.1377 H 1 UNK 0.0596 19 H9 5.3327 6.5703 0.9309 H 1 UNK 0.0290 20 H10 4.7305 5.1317 1.7668 H 1 UNK 0.0290 21 H11 2.5303 5.6668 1.4070 H 1 UNK 0.0269 22 H12 3.2090 7.2784 1.5012 H 1 UNK 0.0269 23 H13 0.6272 6.7665 0.0049 H 1 UNK 0.0232 24 H14 1.0512 7.5969 -1.4728 H 1 UNK 0.0232 25 H15 1.4570 8.3026 0.0732 H 1 UNK 0.0232 @BOND 1 4 5 1 2 4 3 1 3 2 1 1 4 5 6 1 5 3 9 1 6 3 8 1 7 6 1 1 8 6 7 1 9 7 8 1 10 2 10 1 11 2 11 1 12 2 12 1 13 3 13 1 14 4 14 1 15 4 15 1 16 5 16 1 17 5 17 1 18 6 18 1 19 7 19 1 20 7 20 1 21 8 21 1 22 8 22 1 23 9 23 1 24 9 24 1 25 9 25 1 @MOLECULE FDBF03707 25 25 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.7140 6.6550 -0.4920 C.3 1 UNK -0.0176 2 C1 2.5600 5.3370 -1.2820 C.3 1 UNK -0.0481 3 C2 3.5690 4.2550 -0.8330 C.3 1 UNK -0.0527 4 C3 4.8800 4.9100 -0.3470 C.3 1 UNK -0.0507 5 C4 4.6250 5.7680 0.9130 C.3 1 UNK -0.0264 6 C5 3.1960 6.3650 0.9440 C.3 1 UNK 0.0609 7 C6 1.3590 7.3860 -0.4700 C.3 1 UNK -0.0601 8 O 3.1380 7.5510 1.7470 O.3 1 UNK -0.3795 9 C7 3.4120 7.2350 3.1150 C.3 1 UNK 0.0368 10 H 3.4447 7.2757 -0.9671 H 1 UNK 0.0323 11 H1 1.5683 4.9631 -1.1353 H 1 UNK 0.0269 12 H2 2.7515 5.5519 -2.3125 H 1 UNK 0.0269 13 H3 3.7828 3.6082 -1.6581 H 1 UNK 0.0265 14 H4 3.1417 3.6948 -0.0278 H 1 UNK 0.0265 15 H5 5.2706 5.5335 -1.1239 H 1 UNK 0.0266 16 H6 5.5810 4.1392 -0.1034 H 1 UNK 0.0266 17 H7 5.3327 6.5703 0.9309 H 1 UNK 0.0290 18 H8 4.7305 5.1317 1.7668 H 1 UNK 0.0290 19 H9 2.5442 5.6440 1.3914 H 1 UNK 0.0598 20 H10 0.6272 6.7665 0.0049 H 1 UNK 0.0233 21 H11 1.0512 7.5969 -1.4728 H 1 UNK 0.0233 22 H12 1.4570 8.3026 0.0732 H 1 UNK 0.0233 23 H13 3.3658 8.1275 3.7034 H 1 UNK 0.0524 24 H14 4.3893 6.8065 3.1932 H 1 UNK 0.0524 25 H15 2.6859 6.5347 3.4716 H 1 UNK 0.0524 @BOND 1 2 3 1 2 2 1 1 3 3 4 1 4 1 7 1 5 1 6 1 6 4 5 1 7 5 6 1 8 6 8 1 9 8 9 1 10 1 10 1 11 2 11 1 12 2 12 1 13 3 13 1 14 3 14 1 15 4 15 1 16 4 16 1 17 5 17 1 18 5 18 1 19 6 19 1 20 7 20 1 21 7 21 1 22 7 22 1 23 9 23 1 24 9 24 1 25 9 25 1 @MOLECULE FDBF03708 29 29 0 0 0 SMALL GASTEIGER @ATOM 1 N -10.4150 -0.0520 -2.1230 N.4 1 UNK 0.2349 2 C -11.6230 0.7240 -1.8060 C.3 1 UNK -0.0430 3 C1 -10.0440 0.2840 -3.5070 C.3 1 UNK -0.0430 4 C2 -9.3250 0.2390 -1.1700 C.3 1 UNK 0.0054 5 C3 -9.5760 -0.4390 0.1990 C.3 1 UNK 0.1013 6 O -8.4960 -0.1840 1.1080 O.3 1 UNK -0.3430 7 C4 -7.2740 -0.7520 0.6230 C.3 1 UNK 0.1569 8 C5 -6.8650 -0.0580 -0.6920 C.3 1 UNK 0.0034 9 C6 -7.9810 -0.2790 -1.7280 C.3 1 UNK -0.0027 10 C7 -10.8680 0.0870 0.8520 C.3 1 UNK -0.0333 11 O1 -6.2530 -0.5820 1.6140 O.3 1 UNK -0.3670 12 H -10.5921 -1.0530 -2.0395 H 1 UNK 0.2031 13 H1 -11.4110 1.7685 -1.9008 H 1 UNK 0.0778 14 H2 -11.9302 0.5120 -0.8032 H 1 UNK 0.0778 15 H3 -12.4069 0.4562 -2.4833 H 1 UNK 0.0778 16 H4 -9.8609 1.3356 -3.5819 H 1 UNK 0.0778 17 H5 -10.8422 0.0131 -4.1660 H 1 UNK 0.0778 18 H6 -9.1591 -0.2524 -3.7793 H 1 UNK 0.0778 19 H7 -9.2921 1.3001 -1.0363 H 1 UNK 0.0877 20 H8 -9.6595 -1.4887 0.0089 H 1 UNK 0.0651 21 H9 -7.4086 -1.7960 0.4310 H 1 UNK 0.0907 22 H10 -6.7334 0.9901 -0.5213 H 1 UNK 0.0316 23 H11 -5.9443 -0.4675 -1.0518 H 1 UNK 0.0316 24 H12 -7.7416 0.2511 -2.6261 H 1 UNK 0.0322 25 H13 -8.0657 -1.3249 -1.9375 H 1 UNK 0.0322 26 H14 -10.7724 1.1365 1.0370 H 1 UNK 0.0257 27 H15 -11.0340 -0.4246 1.7770 H 1 UNK 0.0257 28 H16 -11.6952 -0.0855 0.1956 H 1 UNK 0.0257 29 H17 -6.1281 0.3636 1.7907 H 1 UNK 0.2125 @BOND 1 3 1 1 2 1 2 1 3 1 4 1 4 9 4 1 5 9 8 1 6 4 5 1 7 8 7 1 8 5 10 1 9 5 6 1 10 7 6 1 11 7 11 1 12 1 12 1 13 2 13 1 14 2 14 1 15 2 15 1 16 3 16 1 17 3 17 1 18 3 18 1 19 4 19 1 20 5 20 1 21 7 21 1 22 8 22 1 23 8 23 1 24 9 24 1 25 9 25 1 26 10 26 1 27 10 27 1 28 10 28 1 29 11 29 1 @MOLECULE FDBF03709 26 26 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.0230 3.4420 0.2130 O.3 1 UNK -0.3892 2 O1 5.8700 3.9190 -0.0470 O.3 1 UNK -0.3772 3 C 6.2260 3.2020 -1.2330 C.3 1 UNK 0.0369 4 C1 2.7140 6.6550 -0.4920 C.3 1 UNK -0.0414 5 C2 2.5600 5.3370 -1.2820 C.3 1 UNK -0.0218 6 C3 3.5690 4.2550 -0.8330 C.3 1 UNK 0.0815 7 C4 4.8800 4.9100 -0.3470 C.3 1 UNK 0.0841 8 C5 4.6250 5.7680 0.9130 C.3 1 UNK -0.0239 9 C6 3.1960 6.3650 0.9440 C.3 1 UNK -0.0480 10 C7 1.3590 7.3860 -0.4700 C.3 1 UNK -0.0623 11 H 2.1995 3.0310 -0.0934 H 1 UNK 0.2099 12 H1 6.9653 2.4656 -0.9962 H 1 UNK 0.0524 13 H2 6.6209 3.8838 -1.9570 H 1 UNK 0.0524 14 H3 5.3581 2.7205 -1.6327 H 1 UNK 0.0524 15 H4 3.4447 7.2757 -0.9671 H 1 UNK 0.0299 16 H5 1.5683 4.9631 -1.1353 H 1 UNK 0.0293 17 H6 2.7515 5.5519 -2.3125 H 1 UNK 0.0293 18 H7 3.7757 3.6316 -1.6777 H 1 UNK 0.0619 19 H8 5.2398 5.5347 -1.1377 H 1 UNK 0.0621 20 H9 5.3327 6.5703 0.9309 H 1 UNK 0.0291 21 H10 4.7305 5.1317 1.7668 H 1 UNK 0.0291 22 H11 2.5303 5.6668 1.4070 H 1 UNK 0.0269 23 H12 3.2090 7.2784 1.5012 H 1 UNK 0.0269 24 H13 0.6272 6.7665 0.0049 H 1 UNK 0.0232 25 H14 1.0512 7.5969 -1.4728 H 1 UNK 0.0232 26 H15 1.4570 8.3026 0.0732 H 1 UNK 0.0232 @BOND 1 5 6 1 2 5 4 1 3 3 2 1 4 6 7 1 5 6 1 1 6 4 10 1 7 4 9 1 8 7 2 1 9 7 8 1 10 8 9 1 11 1 11 1 12 3 12 1 13 3 13 1 14 3 14 1 15 4 15 1 16 5 16 1 17 5 17 1 18 6 18 1 19 7 19 1 20 8 20 1 21 8 21 1 22 9 22 1 23 9 23 1 24 10 24 1 25 10 25 1 26 10 26 1 @MOLECULE FDBF03710 26 26 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.0230 3.4420 0.2130 O.3 1 UNK -0.3917 2 C 2.7140 6.6550 -0.4920 C.3 1 UNK -0.0392 3 C1 2.5600 5.3370 -1.2820 C.3 1 UNK -0.0241 4 C2 3.5690 4.2550 -0.8330 C.3 1 UNK 0.0578 5 C3 4.8800 4.9100 -0.3470 C.3 1 UNK -0.0005 6 C4 4.6250 5.7680 0.9130 C.3 1 UNK 0.0609 7 C5 3.1960 6.3650 0.9440 C.3 1 UNK -0.0239 8 C6 1.3590 7.3860 -0.4700 C.3 1 UNK -0.0623 9 O1 5.6470 6.7660 1.0630 O.3 1 UNK -0.3797 10 C7 5.6370 7.6800 -0.0400 C.3 1 UNK 0.0368 11 H 2.1995 3.0310 -0.0934 H 1 UNK 0.2098 12 H1 3.4447 7.2757 -0.9671 H 1 UNK 0.0300 13 H2 1.5683 4.9631 -1.1353 H 1 UNK 0.0293 14 H3 2.7515 5.5519 -2.3125 H 1 UNK 0.0293 15 H4 3.7757 3.6316 -1.6777 H 1 UNK 0.0594 16 H5 5.2706 5.5335 -1.1239 H 1 UNK 0.0315 17 H6 5.5810 4.1392 -0.1034 H 1 UNK 0.0315 18 H7 4.6816 5.1214 1.7636 H 1 UNK 0.0597 19 H8 2.5303 5.6668 1.4070 H 1 UNK 0.0293 20 H9 3.2090 7.2784 1.5012 H 1 UNK 0.0293 21 H10 0.6272 6.7665 0.0049 H 1 UNK 0.0232 22 H11 1.0512 7.5969 -1.4728 H 1 UNK 0.0232 23 H12 1.4570 8.3026 0.0732 H 1 UNK 0.0232 24 H13 6.4060 8.4115 0.0960 H 1 UNK 0.0524 25 H14 4.6859 8.1675 -0.0906 H 1 UNK 0.0524 26 H15 5.8117 7.1437 -0.9492 H 1 UNK 0.0524 @BOND 1 3 4 1 2 3 2 1 3 4 5 1 4 4 1 1 5 2 8 1 6 2 7 1 7 5 6 1 8 10 9 1 9 6 7 1 10 6 9 1 11 1 11 1 12 2 12 1 13 3 13 1 14 3 14 1 15 4 15 1 16 5 16 1 17 5 17 1 18 6 18 1 19 7 19 1 20 7 20 1 21 8 21 1 22 8 22 1 23 8 23 1 24 10 24 1 25 10 25 1 26 10 26 1 @MOLECULE FDBF03711 26 26 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.0230 3.4420 0.2130 O.3 1 UNK -0.3918 2 C 2.7140 6.6550 -0.4920 C.3 1 UNK -0.0152 3 C1 2.5600 5.3370 -1.2820 C.3 1 UNK -0.0219 4 C2 3.5690 4.2550 -0.8330 C.3 1 UNK 0.0557 5 C3 4.8800 4.9100 -0.3470 C.3 1 UNK -0.0245 6 C4 4.6250 5.7680 0.9130 C.3 1 UNK -0.0240 7 C5 3.1960 6.3650 0.9440 C.3 1 UNK 0.0611 8 C6 1.3590 7.3860 -0.4700 C.3 1 UNK -0.0600 9 O1 3.1380 7.5510 1.7470 O.3 1 UNK -0.3795 10 C7 3.4120 7.2350 3.1150 C.3 1 UNK 0.0368 11 H 2.1995 3.0310 -0.0934 H 1 UNK 0.2098 12 H1 3.4447 7.2757 -0.9671 H 1 UNK 0.0324 13 H2 1.5683 4.9631 -1.1353 H 1 UNK 0.0293 14 H3 2.7515 5.5519 -2.3125 H 1 UNK 0.0293 15 H4 3.7757 3.6316 -1.6777 H 1 UNK 0.0593 16 H5 5.2706 5.5335 -1.1239 H 1 UNK 0.0291 17 H6 5.5810 4.1392 -0.1034 H 1 UNK 0.0291 18 H7 5.3327 6.5703 0.9309 H 1 UNK 0.0291 19 H8 4.7305 5.1317 1.7668 H 1 UNK 0.0291 20 H9 2.5442 5.6440 1.3914 H 1 UNK 0.0598 21 H10 0.6272 6.7665 0.0049 H 1 UNK 0.0233 22 H11 1.0512 7.5969 -1.4728 H 1 UNK 0.0233 23 H12 1.4570 8.3026 0.0732 H 1 UNK 0.0233 24 H13 3.3658 8.1275 3.7034 H 1 UNK 0.0524 25 H14 4.3893 6.8065 3.1932 H 1 UNK 0.0524 26 H15 2.6859 6.5347 3.4716 H 1 UNK 0.0524 @BOND 1 3 4 1 2 3 2 1 3 4 5 1 4 4 1 1 5 2 8 1 6 2 7 1 7 5 6 1 8 6 7 1 9 7 9 1 10 9 10 1 11 1 11 1 12 2 12 1 13 3 13 1 14 3 14 1 15 4 15 1 16 5 16 1 17 5 17 1 18 6 18 1 19 6 19 1 20 7 20 1 21 8 21 1 22 8 22 1 23 8 23 1 24 10 24 1 25 10 25 1 26 10 26 1 @MOLECULE FDBF03712 29 29 0 0 0 SMALL GASTEIGER @ATOM 1 O 5.8700 3.9190 -0.0470 O.3 1 UNK -0.3772 2 C 6.2260 3.2020 -1.2330 C.3 1 UNK 0.0369 3 C1 2.7140 6.6550 -0.4920 C.3 1 UNK -0.0414 4 C2 2.5600 5.3370 -1.2820 C.3 1 UNK -0.0480 5 C3 3.5690 4.2550 -0.8330 C.3 1 UNK -0.0239 6 C4 4.8800 4.9100 -0.3470 C.3 1 UNK 0.0844 7 C5 4.6250 5.7680 0.9130 C.3 1 UNK 0.0846 8 C6 3.1960 6.3650 0.9440 C.3 1 UNK -0.0216 9 C7 1.3590 7.3860 -0.4700 C.3 1 UNK -0.0623 10 O1 5.6470 6.7660 1.0630 O.3 1 UNK -0.3772 11 C8 5.6370 7.6800 -0.0400 C.3 1 UNK 0.0369 12 H 6.9653 2.4656 -0.9962 H 1 UNK 0.0524 13 H1 6.6209 3.8838 -1.9570 H 1 UNK 0.0524 14 H2 5.3581 2.7205 -1.6327 H 1 UNK 0.0524 15 H3 3.4447 7.2757 -0.9671 H 1 UNK 0.0299 16 H4 1.5683 4.9631 -1.1353 H 1 UNK 0.0269 17 H5 2.7515 5.5519 -2.3125 H 1 UNK 0.0269 18 H6 3.7828 3.6082 -1.6581 H 1 UNK 0.0291 19 H7 3.1417 3.6948 -0.0278 H 1 UNK 0.0291 20 H8 5.2398 5.5347 -1.1377 H 1 UNK 0.0622 21 H9 4.6816 5.1214 1.7636 H 1 UNK 0.0622 22 H10 2.5303 5.6668 1.4070 H 1 UNK 0.0294 23 H11 3.2090 7.2784 1.5012 H 1 UNK 0.0294 24 H12 0.6272 6.7665 0.0049 H 1 UNK 0.0232 25 H13 1.0512 7.5969 -1.4728 H 1 UNK 0.0232 26 H14 1.4570 8.3026 0.0732 H 1 UNK 0.0232 27 H15 6.4060 8.4115 0.0960 H 1 UNK 0.0524 28 H16 4.6859 8.1675 -0.0906 H 1 UNK 0.0524 29 H17 5.8117 7.1437 -0.9492 H 1 UNK 0.0524 @BOND 1 4 5 1 2 4 3 1 3 2 1 1 4 5 6 1 5 3 9 1 6 3 8 1 7 6 1 1 8 6 7 1 9 11 10 1 10 7 8 1 11 7 10 1 12 2 12 1 13 2 13 1 14 2 14 1 15 3 15 1 16 4 16 1 17 4 17 1 18 5 18 1 19 5 19 1 20 6 20 1 21 7 21 1 22 8 22 1 23 8 23 1 24 9 24 1 25 9 25 1 26 9 26 1 27 11 27 1 28 11 28 1 29 11 29 1 @MOLECULE FDBF03713 29 29 0 0 0 SMALL GASTEIGER @ATOM 1 O 5.8700 3.9190 -0.0470 O.3 1 UNK -0.3797 2 C 6.2260 3.2020 -1.2330 C.3 1 UNK 0.0368 3 C1 2.7140 6.6550 -0.4920 C.3 1 UNK -0.0174 4 C2 2.5600 5.3370 -1.2820 C.3 1 UNK -0.0458 5 C3 3.5690 4.2550 -0.8330 C.3 1 UNK -0.0262 6 C4 4.8800 4.9100 -0.3470 C.3 1 UNK 0.0607 7 C5 4.6250 5.7680 0.9130 C.3 1 UNK 0.0000 8 C6 3.1960 6.3650 0.9440 C.3 1 UNK 0.0632 9 C7 1.3590 7.3860 -0.4700 C.3 1 UNK -0.0601 10 O1 3.1380 7.5510 1.7470 O.3 1 UNK -0.3794 11 C8 3.4120 7.2350 3.1150 C.3 1 UNK 0.0368 12 H 6.9653 2.4656 -0.9962 H 1 UNK 0.0524 13 H1 6.6209 3.8838 -1.9570 H 1 UNK 0.0524 14 H2 5.3581 2.7205 -1.6327 H 1 UNK 0.0524 15 H3 3.4447 7.2757 -0.9671 H 1 UNK 0.0323 16 H4 1.5683 4.9631 -1.1353 H 1 UNK 0.0269 17 H5 2.7515 5.5519 -2.3125 H 1 UNK 0.0269 18 H6 3.7828 3.6082 -1.6581 H 1 UNK 0.0290 19 H7 3.1417 3.6948 -0.0278 H 1 UNK 0.0290 20 H8 5.2398 5.5347 -1.1377 H 1 UNK 0.0596 21 H9 5.3327 6.5703 0.9309 H 1 UNK 0.0315 22 H10 4.7305 5.1317 1.7668 H 1 UNK 0.0315 23 H11 2.5442 5.6440 1.3914 H 1 UNK 0.0599 24 H12 0.6272 6.7665 0.0049 H 1 UNK 0.0233 25 H13 1.0512 7.5969 -1.4728 H 1 UNK 0.0233 26 H14 1.4570 8.3026 0.0732 H 1 UNK 0.0233 27 H15 3.3658 8.1275 3.7034 H 1 UNK 0.0524 28 H16 4.3893 6.8065 3.1932 H 1 UNK 0.0524 29 H17 2.6859 6.5347 3.4716 H 1 UNK 0.0524 @BOND 1 4 5 1 2 4 3 1 3 2 1 1 4 5 6 1 5 3 9 1 6 3 8 1 7 6 1 1 8 6 7 1 9 7 8 1 10 8 10 1 11 10 11 1 12 2 12 1 13 2 13 1 14 2 14 1 15 3 15 1 16 4 16 1 17 4 17 1 18 5 18 1 19 5 19 1 20 6 20 1 21 7 21 1 22 7 22 1 23 8 23 1 24 9 24 1 25 9 25 1 26 9 26 1 27 11 27 1 28 11 28 1 29 11 29 1 @MOLECULE FDBF03714 29 29 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.7140 6.6550 -0.4920 C.3 1 UNK -0.0151 2 C1 2.5600 5.3370 -1.2820 C.3 1 UNK -0.0479 3 C2 3.5690 4.2550 -0.8330 C.3 1 UNK -0.0503 4 C3 4.8800 4.9100 -0.3470 C.3 1 UNK -0.0242 5 C4 4.6250 5.7680 0.9130 C.3 1 UNK 0.0846 6 C5 3.1960 6.3650 0.9440 C.3 1 UNK 0.0869 7 C6 1.3590 7.3860 -0.4700 C.3 1 UNK -0.0600 8 O 3.1380 7.5510 1.7470 O.3 1 UNK -0.3769 9 C7 3.4120 7.2350 3.1150 C.3 1 UNK 0.0369 10 O1 5.6470 6.7660 1.0630 O.3 1 UNK -0.3772 11 C8 5.6370 7.6800 -0.0400 C.3 1 UNK 0.0369 12 H 3.4447 7.2757 -0.9671 H 1 UNK 0.0324 13 H1 1.5683 4.9631 -1.1353 H 1 UNK 0.0269 14 H2 2.7515 5.5519 -2.3125 H 1 UNK 0.0269 15 H3 3.7828 3.6082 -1.6581 H 1 UNK 0.0266 16 H4 3.1417 3.6948 -0.0278 H 1 UNK 0.0266 17 H5 5.2706 5.5335 -1.1239 H 1 UNK 0.0291 18 H6 5.5810 4.1392 -0.1034 H 1 UNK 0.0291 19 H7 4.6816 5.1214 1.7636 H 1 UNK 0.0622 20 H8 2.5442 5.6440 1.3914 H 1 UNK 0.0624 21 H9 0.6272 6.7665 0.0049 H 1 UNK 0.0233 22 H10 1.0512 7.5969 -1.4728 H 1 UNK 0.0233 23 H11 1.4570 8.3026 0.0732 H 1 UNK 0.0233 24 H12 3.3658 8.1275 3.7034 H 1 UNK 0.0524 25 H13 4.3893 6.8065 3.1932 H 1 UNK 0.0524 26 H14 2.6859 6.5347 3.4716 H 1 UNK 0.0524 27 H15 6.4060 8.4115 0.0960 H 1 UNK 0.0524 28 H16 4.6859 8.1675 -0.0906 H 1 UNK 0.0524 29 H17 5.8117 7.1437 -0.9492 H 1 UNK 0.0524 @BOND 1 2 3 1 2 2 1 1 3 3 4 1 4 1 7 1 5 1 6 1 6 4 5 1 7 11 10 1 8 5 6 1 9 5 10 1 10 6 8 1 11 8 9 1 12 1 12 1 13 2 13 1 14 2 14 1 15 3 15 1 16 3 16 1 17 4 17 1 18 4 18 1 19 5 19 1 20 6 20 1 21 7 21 1 22 7 22 1 23 7 23 1 24 9 24 1 25 9 25 1 26 9 26 1 27 11 27 1 28 11 28 1 29 11 29 1 @MOLECULE FDBF03715 30 30 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.0230 3.4420 0.2130 O.3 1 UNK -0.3891 2 O1 5.8700 3.9190 -0.0470 O.3 1 UNK -0.3747 3 C 6.2260 3.2020 -1.2330 C.3 1 UNK 0.0370 4 C1 2.7140 6.6550 -0.4920 C.3 1 UNK -0.0390 5 C2 2.5600 5.3370 -1.2820 C.3 1 UNK -0.0217 6 C3 3.5690 4.2550 -0.8330 C.3 1 UNK 0.0840 7 C4 4.8800 4.9100 -0.3470 C.3 1 UNK 0.1101 8 C5 4.6250 5.7680 0.9130 C.3 1 UNK 0.0870 9 C6 3.1960 6.3650 0.9440 C.3 1 UNK -0.0214 10 C7 1.3590 7.3860 -0.4700 C.3 1 UNK -0.0623 11 O2 5.6470 6.7660 1.0630 O.3 1 UNK -0.3771 12 C8 5.6370 7.6800 -0.0400 C.3 1 UNK 0.0369 13 H 2.1995 3.0310 -0.0934 H 1 UNK 0.2099 14 H1 6.9653 2.4656 -0.9962 H 1 UNK 0.0524 15 H2 6.6209 3.8838 -1.9570 H 1 UNK 0.0524 16 H3 5.3581 2.7205 -1.6327 H 1 UNK 0.0524 17 H4 3.4447 7.2757 -0.9671 H 1 UNK 0.0300 18 H5 1.5683 4.9631 -1.1353 H 1 UNK 0.0293 19 H6 2.7515 5.5519 -2.3125 H 1 UNK 0.0293 20 H7 3.7757 3.6316 -1.6777 H 1 UNK 0.0620 21 H8 5.2398 5.5347 -1.1377 H 1 UNK 0.0648 22 H9 4.6816 5.1214 1.7636 H 1 UNK 0.0623 23 H10 2.5303 5.6668 1.4070 H 1 UNK 0.0294 24 H11 3.2090 7.2784 1.5012 H 1 UNK 0.0294 25 H12 0.6272 6.7665 0.0049 H 1 UNK 0.0232 26 H13 1.0512 7.5969 -1.4728 H 1 UNK 0.0232 27 H14 1.4570 8.3026 0.0732 H 1 UNK 0.0232 28 H15 6.4060 8.4115 0.0960 H 1 UNK 0.0524 29 H16 4.6859 8.1675 -0.0906 H 1 UNK 0.0524 30 H17 5.8117 7.1437 -0.9492 H 1 UNK 0.0524 @BOND 1 5 6 1 2 5 4 1 3 3 2 1 4 6 7 1 5 6 1 1 6 4 10 1 7 4 9 1 8 7 2 1 9 7 8 1 10 12 11 1 11 8 9 1 12 8 11 1 13 1 13 1 14 3 14 1 15 3 15 1 16 3 16 1 17 4 17 1 18 5 18 1 19 5 19 1 20 6 20 1 21 7 21 1 22 8 22 1 23 9 23 1 24 9 24 1 25 10 25 1 26 10 26 1 27 10 27 1 28 12 28 1 29 12 29 1 30 12 30 1 @MOLECULE FDBF03716 30 30 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.0230 3.4420 0.2130 O.3 1 UNK -0.3892 2 O1 5.8700 3.9190 -0.0470 O.3 1 UNK -0.3771 3 C 6.2260 3.2020 -1.2330 C.3 1 UNK 0.0369 4 C1 2.7140 6.6550 -0.4920 C.3 1 UNK -0.0151 5 C2 2.5600 5.3370 -1.2820 C.3 1 UNK -0.0195 6 C3 3.5690 4.2550 -0.8330 C.3 1 UNK 0.0817 7 C4 4.8800 4.9100 -0.3470 C.3 1 UNK 0.0865 8 C5 4.6250 5.7680 0.9130 C.3 1 UNK 0.0024 9 C6 3.1960 6.3650 0.9440 C.3 1 UNK 0.0634 10 C7 1.3590 7.3860 -0.4700 C.3 1 UNK -0.0600 11 O2 3.1380 7.5510 1.7470 O.3 1 UNK -0.3794 12 C8 3.4120 7.2350 3.1150 C.3 1 UNK 0.0368 13 H 2.1995 3.0310 -0.0934 H 1 UNK 0.2099 14 H1 6.9653 2.4656 -0.9962 H 1 UNK 0.0524 15 H2 6.6209 3.8838 -1.9570 H 1 UNK 0.0524 16 H3 5.3581 2.7205 -1.6327 H 1 UNK 0.0524 17 H4 3.4447 7.2757 -0.9671 H 1 UNK 0.0324 18 H5 1.5683 4.9631 -1.1353 H 1 UNK 0.0294 19 H6 2.7515 5.5519 -2.3125 H 1 UNK 0.0294 20 H7 3.7757 3.6316 -1.6777 H 1 UNK 0.0619 21 H8 5.2398 5.5347 -1.1377 H 1 UNK 0.0622 22 H9 5.3327 6.5703 0.9309 H 1 UNK 0.0316 23 H10 4.7305 5.1317 1.7668 H 1 UNK 0.0316 24 H11 2.5442 5.6440 1.3914 H 1 UNK 0.0599 25 H12 0.6272 6.7665 0.0049 H 1 UNK 0.0233 26 H13 1.0512 7.5969 -1.4728 H 1 UNK 0.0233 27 H14 1.4570 8.3026 0.0732 H 1 UNK 0.0233 28 H15 3.3658 8.1275 3.7034 H 1 UNK 0.0524 29 H16 4.3893 6.8065 3.1932 H 1 UNK 0.0524 30 H17 2.6859 6.5347 3.4716 H 1 UNK 0.0524 @BOND 1 5 6 1 2 5 4 1 3 3 2 1 4 6 7 1 5 6 1 1 6 4 10 1 7 4 9 1 8 7 2 1 9 7 8 1 10 8 9 1 11 9 11 1 12 11 12 1 13 1 13 1 14 3 14 1 15 3 15 1 16 3 16 1 17 4 17 1 18 5 18 1 19 5 19 1 20 6 20 1 21 7 21 1 22 8 22 1 23 8 23 1 24 9 24 1 25 10 25 1 26 10 26 1 27 10 27 1 28 12 28 1 29 12 29 1 30 12 30 1 @MOLECULE FDBF03717 30 30 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.0230 3.4420 0.2130 O.3 1 UNK -0.3917 2 C 2.7140 6.6550 -0.4920 C.3 1 UNK -0.0128 3 C1 2.5600 5.3370 -1.2820 C.3 1 UNK -0.0218 4 C2 3.5690 4.2550 -0.8330 C.3 1 UNK 0.0580 5 C3 4.8800 4.9100 -0.3470 C.3 1 UNK 0.0020 6 C4 4.6250 5.7680 0.9130 C.3 1 UNK 0.0870 7 C5 3.1960 6.3650 0.9440 C.3 1 UNK 0.0871 8 C6 1.3590 7.3860 -0.4700 C.3 1 UNK -0.0599 9 O1 3.1380 7.5510 1.7470 O.3 1 UNK -0.3769 10 C7 3.4120 7.2350 3.1150 C.3 1 UNK 0.0369 11 O2 5.6470 6.7660 1.0630 O.3 1 UNK -0.3771 12 C8 5.6370 7.6800 -0.0400 C.3 1 UNK 0.0369 13 H 2.1995 3.0310 -0.0934 H 1 UNK 0.2098 14 H1 3.4447 7.2757 -0.9671 H 1 UNK 0.0325 15 H2 1.5683 4.9631 -1.1353 H 1 UNK 0.0293 16 H3 2.7515 5.5519 -2.3125 H 1 UNK 0.0293 17 H4 3.7757 3.6316 -1.6777 H 1 UNK 0.0594 18 H5 5.2706 5.5335 -1.1239 H 1 UNK 0.0316 19 H6 5.5810 4.1392 -0.1034 H 1 UNK 0.0316 20 H7 4.6816 5.1214 1.7636 H 1 UNK 0.0622 21 H8 2.5442 5.6440 1.3914 H 1 UNK 0.0624 22 H9 0.6272 6.7665 0.0049 H 1 UNK 0.0233 23 H10 1.0512 7.5969 -1.4728 H 1 UNK 0.0233 24 H11 1.4570 8.3026 0.0732 H 1 UNK 0.0233 25 H12 3.3658 8.1275 3.7034 H 1 UNK 0.0524 26 H13 4.3893 6.8065 3.1932 H 1 UNK 0.0524 27 H14 2.6859 6.5347 3.4716 H 1 UNK 0.0524 28 H15 6.4060 8.4115 0.0960 H 1 UNK 0.0524 29 H16 4.6859 8.1675 -0.0906 H 1 UNK 0.0524 30 H17 5.8117 7.1437 -0.9492 H 1 UNK 0.0524 @BOND 1 3 4 1 2 3 2 1 3 4 5 1 4 4 1 1 5 2 8 1 6 2 7 1 7 5 6 1 8 12 11 1 9 6 7 1 10 6 11 1 11 7 9 1 12 9 10 1 13 1 13 1 14 2 14 1 15 3 15 1 16 3 16 1 17 4 17 1 18 5 18 1 19 5 19 1 20 6 20 1 21 7 21 1 22 8 22 1 23 8 23 1 24 8 24 1 25 10 25 1 26 10 26 1 27 10 27 1 28 12 28 1 29 12 29 1 30 12 30 1 @MOLECULE FDBF03718 33 33 0 0 0 SMALL GASTEIGER @ATOM 1 O 5.8700 3.9190 -0.0470 O.3 1 UNK -0.3771 2 C 6.2260 3.2020 -1.2330 C.3 1 UNK 0.0369 3 C1 2.7140 6.6550 -0.4920 C.3 1 UNK -0.0149 4 C2 2.5600 5.3370 -1.2820 C.3 1 UNK -0.0456 5 C3 3.5690 4.2550 -0.8330 C.3 1 UNK -0.0238 6 C4 4.8800 4.9100 -0.3470 C.3 1 UNK 0.0868 7 C5 4.6250 5.7680 0.9130 C.3 1 UNK 0.1106 8 C6 3.1960 6.3650 0.9440 C.3 1 UNK 0.0894 9 C7 1.3590 7.3860 -0.4700 C.3 1 UNK -0.0600 10 O1 3.1380 7.5510 1.7470 O.3 1 UNK -0.3769 11 C8 3.4120 7.2350 3.1150 C.3 1 UNK 0.0369 12 O2 5.6470 6.7660 1.0630 O.3 1 UNK -0.3746 13 C9 5.6370 7.6800 -0.0400 C.3 1 UNK 0.0370 14 H 6.9653 2.4656 -0.9962 H 1 UNK 0.0524 15 H1 6.6209 3.8838 -1.9570 H 1 UNK 0.0524 16 H2 5.3581 2.7205 -1.6327 H 1 UNK 0.0524 17 H3 3.4447 7.2757 -0.9671 H 1 UNK 0.0324 18 H4 1.5683 4.9631 -1.1353 H 1 UNK 0.0269 19 H5 2.7515 5.5519 -2.3125 H 1 UNK 0.0269 20 H6 3.7828 3.6082 -1.6581 H 1 UNK 0.0291 21 H7 3.1417 3.6948 -0.0278 H 1 UNK 0.0291 22 H8 5.2398 5.5347 -1.1377 H 1 UNK 0.0622 23 H9 4.6816 5.1214 1.7636 H 1 UNK 0.0648 24 H10 2.5442 5.6440 1.3914 H 1 UNK 0.0625 25 H11 0.6272 6.7665 0.0049 H 1 UNK 0.0233 26 H12 1.0512 7.5969 -1.4728 H 1 UNK 0.0233 27 H13 1.4570 8.3026 0.0732 H 1 UNK 0.0233 28 H14 3.3658 8.1275 3.7034 H 1 UNK 0.0524 29 H15 4.3893 6.8065 3.1932 H 1 UNK 0.0524 30 H16 2.6859 6.5347 3.4716 H 1 UNK 0.0524 31 H17 6.4060 8.4115 0.0960 H 1 UNK 0.0524 32 H18 4.6859 8.1675 -0.0906 H 1 UNK 0.0524 33 H19 5.8117 7.1437 -0.9492 H 1 UNK 0.0524 @BOND 1 4 5 1 2 4 3 1 3 2 1 1 4 5 6 1 5 3 9 1 6 3 8 1 7 6 1 1 8 6 7 1 9 13 12 1 10 7 8 1 11 7 12 1 12 8 10 1 13 10 11 1 14 2 14 1 15 2 15 1 16 2 16 1 17 3 17 1 18 4 18 1 19 4 19 1 20 5 20 1 21 5 21 1 22 6 22 1 23 7 23 1 24 8 24 1 25 9 25 1 26 9 26 1 27 9 27 1 28 11 28 1 29 11 29 1 30 11 30 1 31 13 31 1 32 13 32 1 33 13 33 1 @MOLECULE FDBF03719 28 29 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.4340 -1.5710 -0.2620 O.3 1 UNK -0.4676 2 C 0.0300 -1.1610 0.9540 C.2 1 UNK 0.3154 3 O1 0.4940 -1.8750 1.8320 O.2 1 UNK -0.2503 4 C1 -0.3580 -2.9780 -0.5070 C.3 1 UNK 0.0817 5 N -2.0990 0.3990 -0.3570 N.4 1 UNK 0.2319 6 C2 -1.6190 0.6990 1.0070 C.3 1 UNK -0.0090 7 C3 -0.1120 0.3340 1.0690 C.3 1 UNK 0.0991 8 C4 0.7220 1.0890 -0.0020 C.3 1 UNK -0.0298 9 C5 -0.0460 1.1950 -1.3450 C.3 1 UNK -0.0088 10 C6 -1.5460 1.5110 -1.1480 C.3 1 UNK -0.0222 11 C7 -1.7750 2.7510 -0.2780 C.3 1 UNK -0.0046 12 C8 -1.8370 2.2110 1.1540 C.3 1 UNK -0.0039 13 H -0.7446 -3.1917 -1.4816 H 1 UNK 0.0661 14 H1 -0.9349 -3.4997 0.2278 H 1 UNK 0.0661 15 H2 0.6623 -3.2953 -0.4506 H 1 UNK 0.0661 16 H3 -1.7407 -0.4984 -0.6837 H 1 UNK 0.2019 17 H4 -3.1142 0.3231 -0.4208 H 1 UNK 0.2019 18 H5 -2.1168 0.1589 1.7851 H 1 UNK 0.0859 19 H6 0.2852 0.6510 2.0106 H 1 UNK 0.0470 20 H7 0.9369 2.0745 0.3550 H 1 UNK 0.0277 21 H8 1.6256 0.5419 -0.1728 H 1 UNK 0.0277 22 H9 0.3944 1.9744 -1.9311 H 1 UNK 0.0320 23 H10 0.0239 0.2460 -1.8343 H 1 UNK 0.0320 24 H11 -1.9854 1.6592 -2.1123 H 1 UNK 0.0850 25 H12 -2.6939 3.2323 -0.5405 H 1 UNK 0.0322 26 H13 -1.0045 3.4828 -0.4031 H 1 UNK 0.0322 27 H14 -2.7912 2.4142 1.5934 H 1 UNK 0.0322 28 H15 -1.1079 2.6661 1.7914 H 1 UNK 0.0322 @BOND 1 9 10 1 2 9 8 1 3 10 5 1 4 10 11 1 5 4 1 1 6 5 6 1 7 11 12 1 8 1 2 1 9 8 7 1 10 2 7 1 11 2 3 2 12 6 7 1 13 6 12 1 14 4 13 1 15 4 14 1 16 4 15 1 17 5 16 1 18 5 17 1 19 6 18 1 20 7 19 1 21 8 20 1 22 8 21 1 23 9 22 1 24 9 23 1 25 10 24 1 26 11 25 1 27 11 26 1 28 12 27 1 29 12 28 1 @MOLECULE FDBF03720 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 F -5.9290 -1.1860 -1.0170 F 1 UNK -0.2494 2 C -5.5710 -1.0140 0.2820 C.3 1 UNK 0.0874 3 C1 -4.0590 -0.8830 0.3710 C.3 1 UNK -0.0367 4 H -5.8914 -1.8581 0.8562 H 1 UNK 0.0612 5 H1 -6.0317 -0.1286 0.6675 H 1 UNK 0.0612 6 H2 -3.6009 -1.7695 -0.0151 H 1 UNK 0.0254 7 H3 -3.7721 -0.7494 1.3931 H 1 UNK 0.0254 8 H4 -3.7398 -0.0379 -0.2024 H 1 UNK 0.0254 @BOND 1 1 2 1 2 2 3 1 3 2 4 1 4 2 5 1 5 3 6 1 6 3 7 1 7 3 8 1 @MOLECULE FDBF03721 31 32 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.4340 -1.5710 -0.2620 O.3 1 UNK -0.4676 2 C 0.0300 -1.1610 0.9540 C.2 1 UNK 0.3154 3 O1 0.4940 -1.8750 1.8320 O.2 1 UNK -0.2503 4 C1 -0.3580 -2.9780 -0.5070 C.3 1 UNK 0.0817 5 N -2.0990 0.3990 -0.3570 N.4 1 UNK 0.2380 6 C2 -1.6190 0.6990 1.0070 C.3 1 UNK -0.0075 7 C3 -0.1120 0.3340 1.0690 C.3 1 UNK 0.0991 8 C4 0.7220 1.0890 -0.0020 C.3 1 UNK -0.0298 9 C5 -0.0460 1.1950 -1.3450 C.3 1 UNK -0.0087 10 C6 -1.5460 1.5110 -1.1480 C.3 1 UNK -0.0206 11 C7 -1.7750 2.7510 -0.2780 C.3 1 UNK -0.0046 12 C8 -1.8370 2.2110 1.1540 C.3 1 UNK -0.0038 13 C9 -3.5540 0.3080 -0.4420 C.3 1 UNK -0.0426 14 H -0.7446 -3.1917 -1.4816 H 1 UNK 0.0661 15 H1 -0.9349 -3.4997 0.2278 H 1 UNK 0.0661 16 H2 0.6623 -3.2953 -0.4506 H 1 UNK 0.0661 17 H3 -1.7970 -0.5158 -0.6921 H 1 UNK 0.2036 18 H4 -2.1168 0.1589 1.7851 H 1 UNK 0.0859 19 H5 0.2852 0.6510 2.0106 H 1 UNK 0.0470 20 H6 0.9369 2.0745 0.3550 H 1 UNK 0.0277 21 H7 1.6256 0.5419 -0.1728 H 1 UNK 0.0277 22 H8 0.3944 1.9744 -1.9311 H 1 UNK 0.0320 23 H9 0.0239 0.2460 -1.8343 H 1 UNK 0.0320 24 H10 -1.9854 1.6592 -2.1123 H 1 UNK 0.0851 25 H11 -2.6939 3.2323 -0.5405 H 1 UNK 0.0322 26 H12 -1.0045 3.4828 -0.4031 H 1 UNK 0.0322 27 H13 -2.7912 2.4142 1.5934 H 1 UNK 0.0322 28 H14 -1.1079 2.6661 1.7914 H 1 UNK 0.0322 29 H15 -3.9889 1.2275 -0.1098 H 1 UNK 0.0778 30 H16 -3.8980 -0.4937 0.1776 H 1 UNK 0.0778 31 H17 -3.8412 0.1235 -1.4561 H 1 UNK 0.0778 @BOND 1 9 10 1 2 9 8 1 3 10 5 1 4 10 11 1 5 4 1 1 6 13 5 1 7 5 6 1 8 11 12 1 9 1 2 1 10 8 7 1 11 2 7 1 12 2 3 2 13 6 7 1 14 6 12 1 15 4 14 1 16 4 15 1 17 4 16 1 18 5 17 1 19 6 18 1 20 7 19 1 21 8 20 1 22 8 21 1 23 9 22 1 24 9 23 1 25 10 24 1 26 11 25 1 27 11 26 1 28 12 27 1 29 12 28 1 30 13 29 1 31 13 30 1 32 13 31 1 @MOLECULE FDBF03722 11 10 0 0 0 SMALL GASTEIGER @ATOM 1 F -5.9290 -1.1860 -1.0170 F 1 UNK -0.2491 2 C -5.5710 -1.0140 0.2820 C.3 1 UNK 0.0899 3 C1 -3.5540 0.3080 -0.4420 C.3 1 UNK -0.0629 4 C2 -4.0590 -0.8830 0.3710 C.3 1 UNK -0.0275 5 H -5.8914 -1.8581 0.8562 H 1 UNK 0.0614 6 H1 -6.0317 -0.1286 0.6675 H 1 UNK 0.0614 7 H2 -2.4892 0.3713 -0.3581 H 1 UNK 0.0231 8 H3 -3.9954 1.2081 -0.0679 H 1 UNK 0.0231 9 H4 -3.8237 0.1787 -1.4693 H 1 UNK 0.0231 10 H5 -3.7809 -0.7483 1.3954 H 1 UNK 0.0287 11 H6 -3.6197 -1.7735 -0.0277 H 1 UNK 0.0287 @BOND 1 1 2 1 2 3 4 1 3 2 4 1 4 2 5 1 5 2 6 1 6 3 7 1 7 3 8 1 8 3 9 1 9 4 10 1 10 4 11 1 @MOLECULE FDBF03723 34 35 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.4340 -1.5710 -0.2620 O.3 1 UNK -0.4676 2 C 0.0300 -1.1610 0.9540 C.2 1 UNK 0.3154 3 O1 0.4940 -1.8750 1.8320 O.2 1 UNK -0.2503 4 C1 -0.3580 -2.9780 -0.5070 C.3 1 UNK 0.0817 5 N -2.0990 0.3990 -0.3570 N.4 1 UNK 0.2399 6 C2 -1.6190 0.6990 1.0070 C.3 1 UNK -0.0073 7 C3 -0.1120 0.3340 1.0690 C.3 1 UNK 0.0991 8 C4 0.7220 1.0890 -0.0020 C.3 1 UNK -0.0298 9 C5 -0.0460 1.1950 -1.3450 C.3 1 UNK -0.0087 10 C6 -1.5460 1.5110 -1.1480 C.3 1 UNK -0.0204 11 C7 -1.7750 2.7510 -0.2780 C.3 1 UNK -0.0045 12 C8 -1.8370 2.2110 1.1540 C.3 1 UNK -0.0038 13 C9 -3.5540 0.3080 -0.4420 C.3 1 UNK -0.0343 14 C10 -4.0590 -0.8830 0.3710 C.3 1 UNK -0.0244 15 H -0.7446 -3.1917 -1.4816 H 1 UNK 0.0661 16 H1 -0.9349 -3.4997 0.2278 H 1 UNK 0.0661 17 H2 0.6623 -3.2953 -0.4506 H 1 UNK 0.0661 18 H3 -1.7970 -0.5158 -0.6921 H 1 UNK 0.2039 19 H4 -2.1168 0.1589 1.7851 H 1 UNK 0.0859 20 H5 0.2852 0.6510 2.0106 H 1 UNK 0.0470 21 H6 0.9369 2.0745 0.3550 H 1 UNK 0.0277 22 H7 1.6256 0.5419 -0.1728 H 1 UNK 0.0277 23 H8 0.3944 1.9744 -1.9311 H 1 UNK 0.0320 24 H9 0.0239 0.2460 -1.8343 H 1 UNK 0.0320 25 H10 -1.9854 1.6592 -2.1123 H 1 UNK 0.0851 26 H11 -2.6939 3.2323 -0.5405 H 1 UNK 0.0322 27 H12 -1.0045 3.4828 -0.4031 H 1 UNK 0.0322 28 H13 -2.7912 2.4142 1.5934 H 1 UNK 0.0322 29 H14 -1.1079 2.6661 1.7914 H 1 UNK 0.0322 30 H15 -3.8408 0.1839 -1.4654 H 1 UNK 0.0812 31 H16 -3.9826 1.2056 -0.0476 H 1 UNK 0.0812 32 H17 -3.6348 -1.7854 -0.0172 H 1 UNK 0.0281 33 H18 -5.1258 -0.9332 0.3051 H 1 UNK 0.0281 34 H19 -3.7700 -0.7645 1.3944 H 1 UNK 0.0281 @BOND 1 9 10 1 2 9 8 1 3 10 5 1 4 10 11 1 5 4 1 1 6 13 5 1 7 13 14 1 8 5 6 1 9 11 12 1 10 1 2 1 11 8 7 1 12 2 7 1 13 2 3 2 14 6 7 1 15 6 12 1 16 4 15 1 17 4 16 1 18 4 17 1 19 5 18 1 20 6 19 1 21 7 20 1 22 8 21 1 23 8 22 1 24 9 23 1 25 9 24 1 26 10 25 1 27 11 26 1 28 11 27 1 29 12 28 1 30 12 29 1 31 13 30 1 32 13 31 1 33 14 32 1 34 14 33 1 35 14 34 1 @MOLECULE FDBF03724 31 32 0 0 0 SMALL GASTEIGER @ATOM 1 F -5.9290 -1.1860 -1.0170 F 1 UNK -0.2489 2 C -5.5710 -1.0140 0.2820 C.3 1 UNK 0.0950 3 N -2.0990 0.3990 -0.3570 N.4 1 UNK 0.2396 4 C1 -1.6190 0.6990 1.0070 C.3 1 UNK -0.0204 5 C2 -0.1120 0.3340 1.0690 C.3 1 UNK -0.0094 6 C3 0.7220 1.0890 -0.0020 C.3 1 UNK -0.0429 7 C4 -0.0460 1.1950 -1.3450 C.3 1 UNK -0.0094 8 C5 -1.5460 1.5110 -1.1480 C.3 1 UNK -0.0204 9 C6 -1.7750 2.7510 -0.2780 C.3 1 UNK -0.0046 10 C7 -1.8370 2.2110 1.1540 C.3 1 UNK -0.0046 11 C8 -3.5540 0.3080 -0.4420 C.3 1 UNK -0.0290 12 C9 -4.0590 -0.8830 0.3710 C.3 1 UNK 0.0158 13 H -5.8914 -1.8581 0.8562 H 1 UNK 0.0617 14 H1 -6.0317 -0.1286 0.6675 H 1 UNK 0.0617 15 H2 -1.7970 -0.5158 -0.6921 H 1 UNK 0.2039 16 H3 -2.1168 0.1589 1.7851 H 1 UNK 0.0851 17 H4 0.2636 0.5866 2.0386 H 1 UNK 0.0320 18 H5 -0.0209 -0.7144 0.8755 H 1 UNK 0.0320 19 H6 0.9369 2.0745 0.3550 H 1 UNK 0.0269 20 H7 1.6256 0.5419 -0.1728 H 1 UNK 0.0269 21 H8 0.3944 1.9744 -1.9311 H 1 UNK 0.0320 22 H9 0.0239 0.2460 -1.8343 H 1 UNK 0.0320 23 H10 -1.9854 1.6592 -2.1123 H 1 UNK 0.0851 24 H11 -2.6939 3.2323 -0.5405 H 1 UNK 0.0322 25 H12 -1.0045 3.4828 -0.4031 H 1 UNK 0.0322 26 H13 -2.7912 2.4142 1.5934 H 1 UNK 0.0322 27 H14 -1.1079 2.6661 1.7914 H 1 UNK 0.0322 28 H15 -3.8408 0.1839 -1.4654 H 1 UNK 0.0815 29 H16 -3.9826 1.2056 -0.0476 H 1 UNK 0.0815 30 H17 -3.7809 -0.7483 1.3954 H 1 UNK 0.0342 31 H18 -3.6197 -1.7735 -0.0277 H 1 UNK 0.0342 @BOND 1 7 8 1 2 7 6 1 3 8 3 1 4 8 9 1 5 1 2 1 6 11 3 1 7 11 12 1 8 3 4 1 9 9 10 1 10 6 5 1 11 2 12 1 12 4 5 1 13 4 10 1 14 2 13 1 15 2 14 1 16 3 15 1 17 4 16 1 18 5 17 1 19 5 18 1 20 6 19 1 21 6 20 1 22 7 21 1 23 7 22 1 24 8 23 1 25 9 24 1 26 9 25 1 27 10 26 1 28 10 27 1 29 11 28 1 30 11 29 1 31 12 30 1 32 12 31 1 @MOLECULE FDBF03725 19 19 0 0 0 SMALL GASTEIGER @ATOM 1 O -2.7030 0.4500 0.0060 O.2 1 UNK -0.2839 2 C -1.4760 0.4670 0.0010 C.2 1 UNK 0.2231 3 C1 -0.6760 -0.7970 0.0050 C.3 1 UNK 0.1831 4 C2 0.6790 -0.7220 -0.0050 C.3 1 UNK 0.0610 5 N 1.3510 0.5250 0.0080 N.4 1 UNK -0.3506 6 C3 0.5960 1.6890 -0.0070 C.3 1 UNK 0.0083 7 C4 -0.7380 1.7480 -0.0120 C.3 1 UNK 0.0049 8 O1 -1.3620 -1.9920 0.0050 O.3 1 UNK -0.5021 9 C5 2.8130 0.6110 0.0140 C.3 1 UNK 0.0117 10 C6 1.5170 -1.9790 -0.0150 C.3 1 UNK -0.0206 11 H 1.1086 2.5846 -0.0150 H 1 UNK 0.0810 12 H1 -1.2345 2.6526 -0.0245 H 1 UNK 0.0671 13 H2 -2.2990 -1.9943 0.0121 H 1 UNK 0.2924 14 H3 3.2282 -0.3751 0.0257 H 1 UNK 0.0456 15 H4 3.1354 1.1441 0.8840 H 1 UNK 0.0456 16 H5 3.1435 1.1268 -0.8632 H 1 UNK 0.0456 17 H6 0.8755 -2.8353 -0.0243 H 1 UNK 0.0293 18 H7 2.1327 -2.0041 0.8597 H 1 UNK 0.0293 19 H8 2.1363 -1.9878 -0.8875 H 1 UNK 0.0293 @BOND 1 1 2 2 2 2 3 1 3 2 7 1 4 3 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 6 11 1 12 7 12 1 13 8 13 1 14 9 14 1 15 9 15 1 16 9 16 1 17 10 17 1 18 10 18 1 19 10 19 1 @MOLECULE FDBF03726 32 33 0 0 0 SMALL GASTEIGER @ATOM 1 O -6.1840 2.2890 -0.4230 O.2 1 UNK -0.2702 2 C -5.6220 1.5580 0.3880 C.2 1 UNK 0.2443 3 N -4.2650 1.5810 0.6690 N.am 1 UNK -0.3081 4 C1 -6.4280 0.5810 1.1640 C.ar 1 UNK 0.0367 5 C2 -6.1750 -0.7900 1.1070 C.ar 1 UNK -0.0496 6 C3 -6.9540 -1.6750 1.8520 C.ar 1 UNK -0.0610 7 C4 -7.9870 -1.1890 2.6540 C.ar 1 UNK -0.0617 8 C5 -8.2400 0.1810 2.7120 C.ar 1 UNK -0.0610 9 C6 -7.4610 1.0660 1.9670 C.ar 1 UNK -0.0496 10 N1 -0.6750 3.1050 -0.9800 N.4 1 UNK 0.2271 11 C7 -1.1830 3.7570 0.2340 C.3 1 UNK -0.0320 12 C8 -2.2070 2.8730 0.9490 C.3 1 UNK 0.0060 13 C9 -3.3560 2.4910 0.0170 C.3 1 UNK 0.0330 14 C10 -2.8080 1.8890 -1.2780 C.3 1 UNK 0.0060 15 C11 -1.7660 2.8060 -1.9190 C.3 1 UNK -0.0320 16 H -3.9086 0.9531 1.3383 H 1 UNK 0.1493 17 H1 -5.4111 -1.1493 0.5133 H 1 UNK 0.0625 18 H2 -6.7664 -2.6889 1.8101 H 1 UNK 0.0618 19 H3 -8.5642 -1.8438 3.2046 H 1 UNK 0.0618 20 H4 -9.0036 0.5401 3.3061 H 1 UNK 0.0618 21 H5 -7.6486 2.0799 2.0096 H 1 UNK 0.0625 22 H6 -0.0049 3.7249 -1.4350 H 1 UNK 0.2013 23 H7 -0.2291 2.2274 -0.7129 H 1 UNK 0.2013 24 H8 -1.6481 4.6823 -0.0352 H 1 UNK 0.0814 25 H9 -0.3605 3.9273 0.8969 H 1 UNK 0.0814 26 H10 -1.7219 1.9816 1.2880 H 1 UNK 0.0335 27 H11 -2.6095 3.4217 1.7747 H 1 UNK 0.0335 28 H12 -3.9044 3.3762 -0.2292 H 1 UNK 0.0502 29 H13 -2.3541 0.9451 -1.0589 H 1 UNK 0.0335 30 H14 -3.6198 1.7682 -1.9645 H 1 UNK 0.0335 31 H15 -2.2376 3.7214 -2.2097 H 1 UNK 0.0814 32 H16 -1.3537 2.3081 -2.7717 H 1 UNK 0.0814 @BOND 1 15 14 1 2 15 10 1 3 14 13 1 4 10 11 1 5 1 2 2 6 13 3 1 7 13 12 1 8 11 12 1 9 2 3 am 10 2 4 1 11 5 4 ar 12 5 6 ar 13 4 9 ar 14 6 7 ar 15 9 8 ar 16 7 8 ar 17 3 16 1 18 5 17 1 19 6 18 1 20 7 19 1 21 8 20 1 22 9 21 1 23 10 22 1 24 10 23 1 25 11 24 1 26 11 25 1 27 12 26 1 28 12 27 1 29 13 28 1 30 14 29 1 31 14 30 1 32 15 31 1 33 15 32 1 @MOLECULE FDBF03727 12 11 0 0 0 SMALL GASTEIGER @ATOM 1 F 8.2390 -1.3710 3.3420 F 1 UNK -0.1690 2 C 7.0400 -1.0990 2.7820 C.3 1 UNK 0.4050 3 F1 6.4400 -0.1550 3.5390 F 1 UNK -0.1690 4 F2 6.2950 -2.2230 2.8450 F 1 UNK -0.1690 5 O 5.8140 1.9100 1.3290 O.2 1 UNK -0.2795 6 C1 5.3550 0.9140 0.7750 C.2 1 UNK 0.2002 7 N 5.9460 -0.3370 0.7340 N.am 1 UNK -0.3093 8 C2 7.2150 -0.6330 1.3590 C.3 1 UNK 0.1066 9 H 4.4465 1.0197 0.2969 H 1 UNK 0.1251 10 H1 5.4793 -1.0601 0.2559 H 1 UNK 0.1487 11 H2 7.8180 0.2509 1.3552 H 1 UNK 0.0550 12 H3 7.6842 -1.4195 0.8056 H 1 UNK 0.0550 @BOND 1 7 6 am 2 7 8 1 3 6 5 2 4 8 2 1 5 2 4 1 6 2 1 1 7 2 3 1 8 6 9 1 9 7 10 1 10 8 11 1 11 8 12 1 @MOLECULE FDBF03728 35 36 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.3390 3.9410 -1.6240 C.3 1 UNK -0.0431 2 O -6.1840 2.2890 -0.4230 O.2 1 UNK -0.2702 3 C1 -5.6220 1.5580 0.3880 C.2 1 UNK 0.2443 4 N -4.2650 1.5810 0.6690 N.am 1 UNK -0.3081 5 C2 -6.4280 0.5810 1.1640 C.ar 1 UNK 0.0367 6 C3 -6.1750 -0.7900 1.1070 C.ar 1 UNK -0.0496 7 C4 -6.9540 -1.6750 1.8520 C.ar 1 UNK -0.0610 8 C5 -7.9870 -1.1890 2.6540 C.ar 1 UNK -0.0617 9 C6 -8.2400 0.1810 2.7120 C.ar 1 UNK -0.0610 10 C7 -7.4610 1.0660 1.9670 C.ar 1 UNK -0.0496 11 N1 -0.6750 3.1050 -0.9800 N.4 1 UNK 0.2332 12 C8 -1.1830 3.7570 0.2340 C.3 1 UNK -0.0304 13 C9 -2.2070 2.8730 0.9490 C.3 1 UNK 0.0061 14 C10 -3.3560 2.4910 0.0170 C.3 1 UNK 0.0330 15 C11 -2.8080 1.8890 -1.2780 C.3 1 UNK 0.0061 16 C12 -1.7660 2.8060 -1.9190 C.3 1 UNK -0.0304 17 H 0.6976 3.4515 -2.5053 H 1 UNK 0.0777 18 H1 1.1529 4.0992 -0.9477 H 1 UNK 0.0777 19 H2 -0.0921 4.8835 -1.8899 H 1 UNK 0.0777 20 H3 -3.9086 0.9531 1.3383 H 1 UNK 0.1493 21 H4 -5.4111 -1.1493 0.5133 H 1 UNK 0.0625 22 H5 -6.7664 -2.6889 1.8101 H 1 UNK 0.0618 23 H6 -8.5642 -1.8438 3.2046 H 1 UNK 0.0618 24 H7 -9.0036 0.5401 3.3061 H 1 UNK 0.0618 25 H8 -7.6486 2.0799 2.0096 H 1 UNK 0.0625 26 H9 -0.2451 2.2217 -0.7056 H 1 UNK 0.2030 27 H10 -1.6481 4.6823 -0.0352 H 1 UNK 0.0815 28 H11 -0.3605 3.9273 0.8969 H 1 UNK 0.0815 29 H12 -1.7219 1.9816 1.2880 H 1 UNK 0.0335 30 H13 -2.6095 3.4217 1.7747 H 1 UNK 0.0335 31 H14 -3.9044 3.3762 -0.2292 H 1 UNK 0.0502 32 H15 -2.3541 0.9451 -1.0589 H 1 UNK 0.0335 33 H16 -3.6198 1.7682 -1.9645 H 1 UNK 0.0335 34 H17 -2.2376 3.7214 -2.2097 H 1 UNK 0.0815 35 H18 -1.3537 2.3081 -2.7717 H 1 UNK 0.0815 @BOND 1 16 15 1 2 16 11 1 3 1 11 1 4 15 14 1 5 11 12 1 6 2 3 2 7 14 4 1 8 14 13 1 9 12 13 1 10 3 4 am 11 3 5 1 12 6 5 ar 13 6 7 ar 14 5 10 ar 15 7 8 ar 16 10 9 ar 17 8 9 ar 18 1 17 1 19 1 18 1 20 1 19 1 21 4 20 1 22 6 21 1 23 7 22 1 24 8 23 1 25 9 24 1 26 10 25 1 27 11 26 1 28 12 27 1 29 12 28 1 30 13 29 1 31 13 30 1 32 14 31 1 33 15 32 1 34 15 33 1 35 16 34 1 36 16 35 1 @MOLECULE FDBF03729 38 39 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.3390 3.9410 -1.6240 C.3 1 UNK -0.0348 2 C1 1.6530 3.8740 -0.8470 C.3 1 UNK -0.0245 3 O -6.1840 2.2890 -0.4230 O.2 1 UNK -0.2702 4 C2 -5.6220 1.5580 0.3880 C.2 1 UNK 0.2443 5 N -4.2650 1.5810 0.6690 N.am 1 UNK -0.3081 6 C3 -6.4280 0.5810 1.1640 C.ar 1 UNK 0.0367 7 C4 -6.1750 -0.7900 1.1070 C.ar 1 UNK -0.0496 8 C5 -6.9540 -1.6750 1.8520 C.ar 1 UNK -0.0610 9 C6 -7.9870 -1.1890 2.6540 C.ar 1 UNK -0.0617 10 C7 -8.2400 0.1810 2.7120 C.ar 1 UNK -0.0610 11 C8 -7.4610 1.0660 1.9670 C.ar 1 UNK -0.0496 12 N1 -0.6750 3.1050 -0.9800 N.4 1 UNK 0.2351 13 C9 -1.1830 3.7570 0.2340 C.3 1 UNK -0.0302 14 C10 -2.2070 2.8730 0.9490 C.3 1 UNK 0.0061 15 C11 -3.3560 2.4910 0.0170 C.3 1 UNK 0.0330 16 C12 -2.8080 1.8890 -1.2780 C.3 1 UNK 0.0061 17 C13 -1.7660 2.8060 -1.9190 C.3 1 UNK -0.0302 18 H -0.0039 4.9542 -1.6509 H 1 UNK 0.0812 19 H1 0.5043 3.5835 -2.6189 H 1 UNK 0.0812 20 H2 1.4965 4.2300 0.1498 H 1 UNK 0.0281 21 H3 2.3860 4.4838 -1.3326 H 1 UNK 0.0281 22 H4 1.9967 2.8612 -0.8142 H 1 UNK 0.0281 23 H5 -3.9086 0.9531 1.3383 H 1 UNK 0.1493 24 H6 -5.4111 -1.1493 0.5133 H 1 UNK 0.0625 25 H7 -6.7664 -2.6889 1.8101 H 1 UNK 0.0618 26 H8 -8.5642 -1.8438 3.2046 H 1 UNK 0.0618 27 H9 -9.0036 0.5401 3.3061 H 1 UNK 0.0618 28 H10 -7.6486 2.0799 2.0096 H 1 UNK 0.0625 29 H11 -0.2451 2.2217 -0.7056 H 1 UNK 0.2033 30 H12 -1.6481 4.6823 -0.0352 H 1 UNK 0.0815 31 H13 -0.3605 3.9273 0.8969 H 1 UNK 0.0815 32 H14 -1.7219 1.9816 1.2880 H 1 UNK 0.0335 33 H15 -2.6095 3.4217 1.7747 H 1 UNK 0.0335 34 H16 -3.9044 3.3762 -0.2292 H 1 UNK 0.0502 35 H17 -2.3541 0.9451 -1.0589 H 1 UNK 0.0335 36 H18 -3.6198 1.7682 -1.9645 H 1 UNK 0.0335 37 H19 -2.2376 3.7214 -2.2097 H 1 UNK 0.0815 38 H20 -1.3537 2.3081 -2.7717 H 1 UNK 0.0815 @BOND 1 17 16 1 2 17 12 1 3 1 12 1 4 1 2 1 5 16 15 1 6 12 13 1 7 3 4 2 8 15 5 1 9 15 14 1 10 13 14 1 11 4 5 am 12 4 6 1 13 7 6 ar 14 7 8 ar 15 6 11 ar 16 8 9 ar 17 11 10 ar 18 9 10 ar 19 1 18 1 20 1 19 1 21 2 20 1 22 2 21 1 23 2 22 1 24 5 23 1 25 7 24 1 26 8 25 1 27 9 26 1 28 10 27 1 29 11 28 1 30 12 29 1 31 13 30 1 32 13 31 1 33 14 32 1 34 14 33 1 35 15 34 1 36 16 35 1 37 16 36 1 38 17 37 1 39 17 38 1 @MOLECULE FDBF03730 18 18 0 0 0 SMALL GASTEIGER @ATOM 1 Cl -3.0990 2.2840 -1.9850 Cl 1 UNK -0.0835 2 C -3.4140 1.0420 -0.8260 C.ar 1 UNK 0.0428 3 C1 -2.4730 0.6990 0.1450 C.ar 1 UNK -0.0433 4 C2 -2.7600 -0.3080 1.0680 C.ar 1 UNK -0.0586 5 C3 -3.9860 -0.9700 1.0200 C.ar 1 UNK -0.0368 6 C4 -4.9270 -0.6260 0.0480 C.ar 1 UNK 0.0892 7 C5 -4.6400 0.3800 -0.8750 C.ar 1 UNK -0.0185 8 S -6.4610 -1.4580 -0.0130 S.O2 1 UNK -0.0058 9 O -6.9700 -1.3590 -1.3730 O.2 1 UNK -0.1696 10 O1 -6.3130 -2.7660 0.6100 O.2 1 UNK -0.1696 11 C6 -7.5250 -0.4990 1.0410 C.3 1 UNK 0.0596 12 H -1.5656 1.1893 0.1809 H 1 UNK 0.0632 13 H1 -2.0642 -0.5626 1.7864 H 1 UNK 0.0619 14 H2 -4.1978 -1.7142 1.7029 H 1 UNK 0.0636 15 H3 -5.3352 0.6341 -1.5941 H 1 UNK 0.0651 16 H4 -7.6616 0.4747 0.6190 H 1 UNK 0.0468 17 H5 -7.0799 -0.4086 2.0098 H 1 UNK 0.0468 18 H6 -8.4737 -0.9861 1.1284 H 1 UNK 0.0468 @BOND 1 1 2 1 2 9 8 2 3 7 2 ar 4 7 6 ar 5 2 3 ar 6 8 6 1 7 8 10 2 8 8 11 1 9 6 5 ar 10 3 4 ar 11 5 4 ar 12 3 12 1 13 4 13 1 14 5 14 1 15 7 15 1 16 11 16 1 17 11 17 1 18 11 18 1 @MOLECULE FDBF03731 16 16 0 0 0 SMALL GASTEIGER @ATOM 1 Cl 5.6630 2.0850 0.4110 Cl 1 UNK -0.0835 2 C 4.0070 1.5930 0.3180 C.ar 1 UNK 0.0411 3 C1 3.6430 0.2640 0.1020 C.ar 1 UNK -0.0416 4 C2 2.2950 -0.0880 0.0340 C.ar 1 UNK -0.0391 5 C3 1.3110 0.8900 0.1820 C.ar 1 UNK 0.0332 6 C4 1.6750 2.2190 0.3980 C.ar 1 UNK -0.0391 7 C5 3.0240 2.5700 0.4670 C.ar 1 UNK -0.0416 8 O -1.1470 2.5880 0.4310 O.2 1 UNK -0.2792 9 C6 -1.1540 1.3770 0.2370 C.2 1 UNK 0.2041 10 N -0.0380 0.5400 0.1130 N.am 1 UNK -0.2881 11 H 4.3712 -0.4591 -0.0075 H 1 UNK 0.0633 12 H1 2.0256 -1.0713 -0.1257 H 1 UNK 0.0636 13 H2 0.9471 2.9425 0.5067 H 1 UNK 0.0636 14 H3 3.2938 3.5530 0.6283 H 1 UNK 0.0633 15 H4 -2.0795 0.9275 0.1567 H 1 UNK 0.1255 16 H5 -0.2289 -0.4133 -0.0420 H 1 UNK 0.1545 @BOND 1 4 3 ar 2 4 5 ar 3 3 2 ar 4 10 5 1 5 10 9 am 6 5 6 ar 7 9 8 2 8 2 1 1 9 2 7 ar 10 6 7 ar 11 3 11 1 12 4 12 1 13 6 13 1 14 7 14 1 15 9 15 1 16 10 16 1 @MOLECULE FDBF03732 16 16 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 0.0531 3 C1 -2.4730 0.6990 0.1450 C.ar 1 UNK 0.0548 4 C2 -2.7600 -0.3080 1.0680 C.ar 1 UNK -0.0482 5 C3 -3.9860 -0.9700 1.0200 C.ar 1 UNK -0.0610 6 C4 -4.9270 -0.6260 0.0480 C.ar 1 UNK -0.0603 7 C5 -4.6400 0.3800 -0.8750 C.ar 1 UNK -0.0427 8 O -1.1470 2.5880 0.4310 O.2 1 UNK -0.2704 9 C6 -1.1540 1.3770 0.2370 C.2 1 UNK 0.2429 10 N -0.0380 0.5400 0.1130 N.am 1 UNK -0.3253 11 H -2.0642 -0.5626 1.7864 H 1 UNK 0.0625 12 H1 -4.1978 -1.7142 1.7029 H 1 UNK 0.0618 13 H2 -5.8347 -1.1157 0.0122 H 1 UNK 0.0618 14 H3 -5.3352 0.6341 -1.5941 H 1 UNK 0.0632 15 H4 -0.1608 -0.4243 -0.0425 H 1 UNK 0.1453 16 H5 0.8693 0.9160 0.1814 H 1 UNK 0.1453 @BOND 1 1 2 1 2 7 2 ar 3 7 6 ar 4 2 3 ar 5 6 5 ar 6 10 9 am 7 3 9 1 8 3 4 ar 9 9 8 2 10 5 4 ar 11 4 11 1 12 5 12 1 13 6 13 1 14 7 14 1 15 10 15 1 16 10 16 1 @MOLECULE FDBF03733 25 26 0 0 0 SMALL GASTEIGER @ATOM 1 N 5.0340 -1.0010 -1.3320 N.ar 1 UNK -0.2549 2 C 4.6340 -0.7840 -0.0590 C.ar 1 UNK 0.0724 3 C1 5.1100 -1.4890 1.0350 C.ar 1 UNK -0.0356 4 C2 6.0590 -2.4790 0.8070 C.ar 1 UNK -0.0583 5 C3 6.4950 -2.7320 -0.4880 C.ar 1 UNK -0.0436 6 C4 5.9570 -1.9720 -1.5140 C.ar 1 UNK 0.0283 7 Cl 5.6630 2.0850 0.4110 Cl 1 UNK -0.0829 8 C5 4.0070 1.5930 0.3180 C.ar 1 UNK 0.0502 9 C6 3.6430 0.2640 0.1020 C.ar 1 UNK 0.0204 10 C7 2.2950 -0.0880 0.0340 C.ar 1 UNK -0.0299 11 C8 1.3110 0.8900 0.1820 C.ar 1 UNK 0.0339 12 C9 1.6750 2.2190 0.3980 C.ar 1 UNK -0.0391 13 C10 3.0240 2.5700 0.4670 C.ar 1 UNK -0.0410 14 O -1.1470 2.5880 0.4310 O.2 1 UNK -0.2792 15 C11 -1.1540 1.3770 0.2370 C.2 1 UNK 0.2041 16 N1 -0.0380 0.5400 0.1130 N.am 1 UNK -0.2881 17 H 4.7709 -1.2856 1.9883 H 1 UNK 0.0639 18 H1 6.4384 -3.0242 1.5968 H 1 UNK 0.0619 19 H2 7.1976 -3.4632 -0.6795 H 1 UNK 0.0633 20 H3 6.2806 -2.1585 -2.4760 H 1 UNK 0.0830 21 H4 2.0256 -1.0713 -0.1257 H 1 UNK 0.0643 22 H5 0.9471 2.9425 0.5067 H 1 UNK 0.0636 23 H6 3.2938 3.5530 0.6283 H 1 UNK 0.0633 24 H7 -2.0795 0.9275 0.1567 H 1 UNK 0.1255 25 H8 -0.2289 -0.4133 -0.0420 H 1 UNK 0.1545 @BOND 1 6 1 ar 2 6 5 ar 3 1 2 ar 4 5 4 ar 5 2 9 1 6 2 3 ar 7 10 9 ar 8 10 11 ar 9 9 8 ar 10 16 11 1 11 16 15 am 12 11 12 ar 13 15 14 2 14 8 7 1 15 8 13 ar 16 12 13 ar 17 4 3 ar 18 3 17 1 19 4 18 1 20 5 19 1 21 6 20 1 22 10 21 1 23 12 22 1 24 13 23 1 25 15 24 1 26 16 25 1 @MOLECULE FDBF03734 25 26 0 0 0 SMALL GASTEIGER @ATOM 1 N 3.6450 -1.5850 -0.3040 N.ar 1 UNK -0.2544 2 C 2.3220 -1.8150 -0.4660 C.ar 1 UNK 0.0354 3 C1 1.3640 -0.8330 -0.3900 C.ar 1 UNK -0.0065 4 C2 1.7680 0.4620 -0.1340 C.ar 1 UNK -0.0440 5 C3 3.1300 0.7440 0.0400 C.ar 1 UNK 0.0009 6 C4 4.0470 -0.3250 -0.0540 C.ar 1 UNK 0.0710 7 C5 5.3990 -0.0440 0.1190 C.ar 1 UNK -0.0357 8 C6 5.8510 1.2520 0.3790 C.ar 1 UNK -0.0597 9 C7 4.9430 2.2990 0.4710 C.ar 1 UNK -0.0611 10 C8 3.5840 2.0470 0.3020 C.ar 1 UNK -0.0525 11 C9 -0.0570 -1.1750 -0.5770 C.2 1 UNK -0.0549 12 C10 -0.8890 -1.5620 0.4030 C.2 1 UNK -0.0583 13 C11 -2.3470 -1.9240 0.2430 C.3 1 UNK 0.0627 14 O -2.5760 -3.2840 0.6000 O.3 1 UNK -0.3910 15 H 2.0151 -2.7816 -0.6573 H 1 UNK 0.0836 16 H1 1.0700 1.2195 -0.0710 H 1 UNK 0.0630 17 H2 6.0849 -0.8123 0.0536 H 1 UNK 0.0639 18 H3 6.8597 1.4315 0.5027 H 1 UNK 0.0618 19 H4 5.2734 3.2576 0.6634 H 1 UNK 0.0618 20 H5 2.9063 2.8223 0.3697 H 1 UNK 0.0624 21 H6 -0.4414 -1.1124 -1.5327 H 1 UNK 0.0622 22 H7 -0.4955 -1.6174 1.3554 H 1 UNK 0.0595 23 H8 -2.6345 -1.7765 -0.7770 H 1 UNK 0.0601 24 H9 -2.9270 -1.2989 0.8893 H 1 UNK 0.0601 25 H10 -2.0553 -3.8624 0.0209 H 1 UNK 0.2098 @BOND 1 11 3 1 2 11 12 2 3 2 3 ar 4 2 1 ar 5 3 4 ar 6 1 6 ar 7 4 5 ar 8 6 5 ar 9 6 7 ar 10 5 10 ar 11 7 8 ar 12 13 12 1 13 13 14 1 14 10 9 ar 15 8 9 ar 16 2 15 1 17 4 16 1 18 7 17 1 19 8 18 1 20 9 19 1 21 10 20 1 22 11 21 1 23 12 22 1 24 13 23 1 25 13 24 1 26 14 25 1 @MOLECULE FDBF03735 28 29 0 0 0 SMALL GASTEIGER @ATOM 1 N 3.6450 -1.5850 -0.3040 N.ar 1 UNK -0.2544 2 C 2.3220 -1.8150 -0.4660 C.ar 1 UNK 0.0354 3 C1 1.3640 -0.8330 -0.3900 C.ar 1 UNK -0.0065 4 C2 1.7680 0.4620 -0.1340 C.ar 1 UNK -0.0440 5 C3 3.1300 0.7440 0.0400 C.ar 1 UNK 0.0009 6 C4 4.0470 -0.3250 -0.0540 C.ar 1 UNK 0.0710 7 C5 5.3990 -0.0440 0.1190 C.ar 1 UNK -0.0357 8 C6 5.8510 1.2520 0.3790 C.ar 1 UNK -0.0597 9 C7 4.9430 2.2990 0.4710 C.ar 1 UNK -0.0611 10 C8 3.5840 2.0470 0.3020 C.ar 1 UNK -0.0525 11 C9 -0.0570 -1.1750 -0.5770 C.2 1 UNK -0.0547 12 C10 -0.8890 -1.5620 0.4030 C.2 1 UNK -0.0556 13 C11 -2.3470 -1.9240 0.2430 C.3 1 UNK 0.0709 14 O -2.5760 -3.2840 0.6000 O.3 1 UNK -0.3880 15 C12 -3.2250 -1.0010 1.1070 C.3 1 UNK -0.0353 16 H 2.0151 -2.7816 -0.6573 H 1 UNK 0.0836 17 H1 1.0700 1.2195 -0.0710 H 1 UNK 0.0630 18 H2 6.0849 -0.8123 0.0536 H 1 UNK 0.0639 19 H3 6.8597 1.4315 0.5027 H 1 UNK 0.0618 20 H4 5.2734 3.2576 0.6634 H 1 UNK 0.0618 21 H5 2.9063 2.8223 0.3697 H 1 UNK 0.0624 22 H6 -0.4414 -1.1124 -1.5327 H 1 UNK 0.0622 23 H7 -0.4955 -1.6174 1.3554 H 1 UNK 0.0598 24 H8 -2.6093 -1.7946 -0.7862 H 1 UNK 0.0635 25 H9 -2.3424 -3.4174 1.5320 H 1 UNK 0.2102 26 H10 -2.9672 -1.1260 2.1379 H 1 UNK 0.0258 27 H11 -4.2552 -1.2523 0.9640 H 1 UNK 0.0258 28 H12 -3.0630 0.0169 0.8197 H 1 UNK 0.0258 @BOND 1 11 3 1 2 11 12 2 3 2 3 ar 4 2 1 ar 5 3 4 ar 6 1 6 ar 7 4 5 ar 8 6 5 ar 9 6 7 ar 10 5 10 ar 11 7 8 ar 12 13 12 1 13 13 14 1 14 13 15 1 15 10 9 ar 16 8 9 ar 17 2 16 1 18 4 17 1 19 7 18 1 20 8 19 1 21 9 20 1 22 10 21 1 23 11 22 1 24 12 23 1 25 13 24 1 26 14 25 1 27 15 26 1 28 15 27 1 29 15 28 1 @MOLECULE FDBF03736 20 20 0 0 0 SMALL GASTEIGER @ATOM 1 N 0.6260 -0.0280 0.1290 N.pl3 1 UNK -0.3576 2 C 2.0220 -0.1550 0.2000 C.ar 1 UNK 0.0304 3 C1 2.7760 -0.3360 -0.9670 C.ar 1 UNK -0.0296 4 C2 4.1630 -0.4640 -0.8970 C.ar 1 UNK -0.0571 5 C3 4.8070 -0.4120 0.3390 C.ar 1 UNK -0.0611 6 C4 4.0640 -0.2320 1.5060 C.ar 1 UNK -0.0571 7 C5 2.6760 -0.1040 1.4360 C.ar 1 UNK -0.0296 8 C6 2.1140 -0.3960 -2.3050 C.3 1 UNK -0.0380 9 C7 1.9060 0.0870 2.7020 C.3 1 UNK -0.0380 10 H 0.1721 -0.0648 -0.7439 H 1 UNK 0.1423 11 H1 0.1007 0.0979 0.9521 H 1 UNK 0.1423 12 H2 4.7130 -0.5972 -1.7600 H 1 UNK 0.0621 13 H3 5.8334 -0.5067 0.3903 H 1 UNK 0.0618 14 H4 4.5405 -0.1935 2.4206 H 1 UNK 0.0621 15 H5 2.8552 -0.5379 -3.0636 H 1 UNK 0.0278 16 H6 1.5901 0.5194 -2.4851 H 1 UNK 0.0278 17 H7 1.4227 -1.2125 -2.3246 H 1 UNK 0.0278 18 H8 0.8631 0.1673 2.4765 H 1 UNK 0.0278 19 H9 2.2356 0.9812 3.1885 H 1 UNK 0.0278 20 H10 2.0678 -0.7507 3.3477 H 1 UNK 0.0278 @BOND 1 8 3 1 2 3 4 ar 3 3 2 ar 4 4 5 ar 5 1 2 1 6 2 7 ar 7 5 6 ar 8 7 6 ar 9 7 9 1 10 1 10 1 11 1 11 1 12 4 12 1 13 5 13 1 14 6 14 1 15 8 15 1 16 8 16 1 17 8 17 1 18 9 18 1 19 9 19 1 20 9 20 1 @MOLECULE FDBF03737 28 29 0 0 0 SMALL GASTEIGER @ATOM 1 N 0.6260 -0.0280 0.1290 N.pl3 1 UNK -0.2989 2 N1 -1.5600 0.9000 -0.0500 N.ar 1 UNK -0.2206 3 C -0.2260 1.0950 -0.0140 C.ar 1 UNK 0.1261 4 C1 0.3710 2.3360 -0.1100 C.ar 1 UNK -0.0034 5 C2 -0.4920 3.4040 -0.2480 C.ar 1 UNK 0.0326 6 N2 -1.8350 3.2820 -0.2910 N.ar 1 UNK -0.2436 7 C3 -2.2980 2.0200 -0.1890 C.ar 1 UNK 0.1180 8 C4 2.0220 -0.1550 0.2000 C.ar 1 UNK 0.0383 9 C5 2.7760 -0.3360 -0.9670 C.ar 1 UNK -0.0290 10 C6 4.1630 -0.4640 -0.8970 C.ar 1 UNK -0.0571 11 C7 4.8070 -0.4120 0.3390 C.ar 1 UNK -0.0611 12 C8 4.0640 -0.2320 1.5060 C.ar 1 UNK -0.0571 13 C9 2.6760 -0.1040 1.4360 C.ar 1 UNK -0.0290 14 C10 2.1140 -0.3960 -2.3050 C.3 1 UNK -0.0379 15 C11 1.9060 0.0870 2.7020 C.3 1 UNK -0.0379 16 H 0.1458 -0.8853 0.1905 H 1 UNK 0.1536 17 H1 1.3954 2.4571 -0.0805 H 1 UNK 0.0667 18 H2 -0.0869 4.3502 -0.3226 H 1 UNK 0.0831 19 H3 -3.3224 1.8986 -0.2205 H 1 UNK 0.1047 20 H4 4.7130 -0.5972 -1.7600 H 1 UNK 0.0621 21 H5 5.8334 -0.5067 0.3903 H 1 UNK 0.0618 22 H6 4.5405 -0.1935 2.4206 H 1 UNK 0.0621 23 H7 2.8552 -0.5379 -3.0636 H 1 UNK 0.0278 24 H8 1.5901 0.5194 -2.4851 H 1 UNK 0.0278 25 H9 1.4227 -1.2125 -2.3246 H 1 UNK 0.0278 26 H10 0.8631 0.1673 2.4765 H 1 UNK 0.0278 27 H11 2.2356 0.9812 3.1885 H 1 UNK 0.0278 28 H12 2.0678 -0.7507 3.3477 H 1 UNK 0.0278 @BOND 1 14 9 1 2 9 10 ar 3 9 8 ar 4 10 11 ar 5 6 5 ar 6 6 7 ar 7 5 4 ar 8 7 2 ar 9 4 3 ar 10 2 3 ar 11 3 1 1 12 1 8 1 13 8 13 ar 14 11 12 ar 15 13 12 ar 16 13 15 1 17 1 16 1 18 4 17 1 19 5 18 1 20 7 19 1 21 10 20 1 22 11 21 1 23 12 22 1 24 14 23 1 25 14 24 1 26 14 25 1 27 15 26 1 28 15 27 1 29 15 28 1 @MOLECULE FDBF03738 25 25 0 0 0 SMALL GASTEIGER @ATOM 1 C 6.2540 -0.5440 0.4120 C.2 1 UNK -0.0444 2 C1 7.0450 -1.0880 -0.5400 C.2 1 UNK 0.0159 3 N 9.6050 -1.2660 -0.2530 N.1 1 UNK -0.1915 4 C2 8.4540 -1.1850 -0.3790 C.1 1 UNK 0.0914 5 N1 0.6260 -0.0280 0.1290 N.pl3 1 UNK -0.3576 6 C3 2.0220 -0.1550 0.2000 C.ar 1 UNK 0.0305 7 C4 2.7760 -0.3360 -0.9670 C.ar 1 UNK -0.0290 8 C5 4.1630 -0.4640 -0.8970 C.ar 1 UNK -0.0499 9 C6 4.8070 -0.4120 0.3390 C.ar 1 UNK -0.0238 10 C7 4.0640 -0.2320 1.5060 C.ar 1 UNK -0.0499 11 C8 2.6760 -0.1040 1.4360 C.ar 1 UNK -0.0290 12 C9 2.1140 -0.3960 -2.3050 C.3 1 UNK -0.0379 13 C10 1.9060 0.0870 2.7020 C.3 1 UNK -0.0379 14 H 6.7169 -0.1918 1.2645 H 1 UNK 0.0630 15 H1 6.6138 -1.4428 -1.4079 H 1 UNK 0.0733 16 H2 0.1721 -0.0648 -0.7439 H 1 UNK 0.1423 17 H3 0.1007 0.0979 0.9521 H 1 UNK 0.1423 18 H4 4.7130 -0.5972 -1.7600 H 1 UNK 0.0627 19 H5 4.5405 -0.1935 2.4206 H 1 UNK 0.0627 20 H6 2.8552 -0.5379 -3.0636 H 1 UNK 0.0278 21 H7 1.5901 0.5194 -2.4851 H 1 UNK 0.0278 22 H8 1.4227 -1.2125 -2.3246 H 1 UNK 0.0278 23 H9 0.8631 0.1673 2.4765 H 1 UNK 0.0278 24 H10 2.2356 0.9812 3.1885 H 1 UNK 0.0278 25 H11 2.0678 -0.7507 3.3477 H 1 UNK 0.0278 @BOND 1 12 7 1 2 7 8 ar 3 7 6 ar 4 8 9 ar 5 2 4 1 6 2 1 2 7 4 3 3 8 5 6 1 9 6 11 ar 10 9 1 1 11 9 10 ar 12 11 10 ar 13 11 13 1 14 1 14 1 15 2 15 1 16 5 16 1 17 5 17 1 18 8 18 1 19 10 19 1 20 12 20 1 21 12 21 1 22 12 22 1 23 13 23 1 24 13 24 1 25 13 25 1 @MOLECULE FDBF03739 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 C 6.2540 -0.5440 0.4120 C.2 1 UNK -0.0885 2 C1 7.0450 -1.0880 -0.5400 C.2 1 UNK 0.0083 3 N 9.6050 -1.2660 -0.2530 N.1 1 UNK -0.1915 4 C2 8.4540 -1.1850 -0.3790 C.1 1 UNK 0.0908 5 H 5.2340 -0.4879 0.2653 H 1 UNK 0.0542 6 H1 6.6702 -0.1848 1.2854 H 1 UNK 0.0542 7 H2 6.6138 -1.4428 -1.4079 H 1 UNK 0.0727 @BOND 1 1 2 2 2 2 4 1 3 3 4 3 4 1 5 1 5 1 6 1 6 2 7 1 @MOLECULE FDBF03740 14 14 0 0 0 SMALL GASTEIGER @ATOM 1 N -4.1770 -3.1230 0.2450 N.pl3 1 UNK -0.3403 2 N1 -1.9140 -3.7160 0.6450 N.ar 1 UNK -0.2371 3 C -0.6060 -3.3860 0.5510 C.ar 1 UNK 0.0299 4 C1 -0.1390 -2.2020 0.0010 C.ar 1 UNK -0.0400 5 C2 -1.0810 -1.2990 -0.4850 C.ar 1 UNK -0.0153 6 C3 -2.4350 -1.6020 -0.4070 C.ar 1 UNK 0.1563 7 C4 -2.7970 -2.8130 0.1620 C.ar 1 UNK 0.1580 8 O -3.3550 -0.7210 -0.8800 O.3 1 UNK -0.5034 9 H -4.8459 -2.4870 -0.0975 H 1 UNK 0.1438 10 H1 -4.4670 -3.9744 0.6452 H 1 UNK 0.1438 11 H2 0.0890 -4.0583 0.9116 H 1 UNK 0.0830 12 H3 0.8713 -1.9972 -0.0465 H 1 UNK 0.0634 13 H4 -0.7742 -0.4064 -0.9023 H 1 UNK 0.0656 14 H5 -3.0762 0.0893 -1.2589 H 1 UNK 0.2923 @BOND 1 8 6 1 2 5 6 ar 3 5 4 ar 4 6 7 ar 5 4 3 ar 6 7 1 1 7 7 2 ar 8 3 2 ar 9 1 9 1 10 1 10 1 11 3 11 1 12 4 12 1 13 5 13 1 14 8 14 1 @MOLECULE FDBF03742 20 20 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.8540 0.2550 0.0350 C.3 1 UNK 0.0869 2 C1 -5.2980 0.5910 -0.3200 C.3 1 UNK -0.0307 3 N -4.1770 -3.1230 0.2450 N.pl3 1 UNK -0.3402 4 N1 -1.9140 -3.7160 0.6450 N.ar 1 UNK -0.2370 5 C2 -0.6060 -3.3860 0.5510 C.ar 1 UNK 0.0299 6 C3 -0.1390 -2.2020 0.0010 C.ar 1 UNK -0.0400 7 C4 -1.0810 -1.2990 -0.4850 C.ar 1 UNK -0.0151 8 C5 -2.4350 -1.6020 -0.4070 C.ar 1 UNK 0.1598 9 C6 -2.7970 -2.8130 0.1620 C.ar 1 UNK 0.1583 10 O -3.3550 -0.7210 -0.8800 O.3 1 UNK -0.4888 11 H -3.2561 1.1403 -0.0263 H 1 UNK 0.0694 12 H1 -3.8123 -0.1345 1.0307 H 1 UNK 0.0694 13 H2 -5.3391 0.9805 -1.3157 H 1 UNK 0.0262 14 H3 -5.6727 1.3227 0.3649 H 1 UNK 0.0262 15 H4 -5.8957 -0.2943 -0.2584 H 1 UNK 0.0262 16 H5 -4.8459 -2.4870 -0.0975 H 1 UNK 0.1438 17 H6 -4.4670 -3.9744 0.6452 H 1 UNK 0.1438 18 H7 0.0890 -4.0583 0.9116 H 1 UNK 0.0830 19 H8 0.8713 -1.9972 -0.0465 H 1 UNK 0.0634 20 H9 -0.7742 -0.4064 -0.9023 H 1 UNK 0.0656 @BOND 1 10 8 1 2 10 1 1 3 7 8 ar 4 7 6 ar 5 8 9 ar 6 2 1 1 7 6 5 ar 8 9 3 1 9 9 4 ar 10 5 4 ar 11 1 11 1 12 1 12 1 13 2 13 1 14 2 14 1 15 2 15 1 16 3 16 1 17 3 17 1 18 5 18 1 19 6 19 1 20 7 20 1 @MOLECULE FDBF03744 27 27 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.2210 1.2440 -0.1260 C.ar 1 UNK -0.0472 2 C1 -1.5360 1.3150 -1.3400 C.ar 1 UNK -0.0583 3 C2 -0.1640 1.5620 -1.3520 C.ar 1 UNK -0.0586 4 C3 0.5070 1.7360 -0.1520 C.ar 1 UNK -0.0504 5 C4 -0.1610 1.6690 1.0610 C.ar 1 UNK -0.0586 6 C5 -1.5340 1.4210 1.0740 C.ar 1 UNK -0.0583 7 C6 1.9910 2.0050 -0.1660 C.3 1 UNK -0.0397 8 N -6.0910 -0.3990 -1.3530 N.4 1 UNK 0.2185 9 C7 -5.5100 -0.9080 -0.1010 C.3 1 UNK -0.0351 10 C8 -4.0040 -0.5300 -0.0450 C.3 1 UNK -0.0087 11 C9 -3.6890 0.9790 -0.1120 C.3 1 UNK -0.0229 12 H -2.0449 1.1847 -2.2283 H 1 UNK 0.0620 13 H1 0.3475 1.6148 -2.2468 H 1 UNK 0.0620 14 H2 0.3526 1.8014 1.9463 H 1 UNK 0.0620 15 H3 -2.0407 1.3686 1.9715 H 1 UNK 0.0620 16 H4 2.3407 2.0232 -1.1771 H 1 UNK 0.0278 17 H5 2.4986 1.2326 0.3731 H 1 UNK 0.0278 18 H6 2.1865 2.9501 0.2961 H 1 UNK 0.0278 19 H7 -7.0800 -0.6452 -1.3936 H 1 UNK 0.1994 20 H8 -5.6043 -0.8145 -2.1473 H 1 UNK 0.1994 21 H9 -5.9915 0.6156 -1.3862 H 1 UNK 0.1994 22 H10 -5.6132 -1.9724 -0.0655 H 1 UNK 0.0813 23 H11 -6.0203 -0.4750 0.7339 H 1 UNK 0.0813 24 H12 -3.6041 -0.9087 0.8724 H 1 UNK 0.0320 25 H13 -3.5634 -0.9587 -0.9208 H 1 UNK 0.0320 26 H14 -4.1213 1.3828 -1.0036 H 1 UNK 0.0315 27 H15 -4.0997 1.4412 0.7613 H 1 UNK 0.0315 @BOND 1 8 9 1 2 3 2 ar 3 3 4 ar 4 2 1 ar 5 7 4 1 6 4 5 ar 7 1 11 1 8 1 6 ar 9 11 10 1 10 9 10 1 11 5 6 ar 12 2 12 1 13 3 13 1 14 5 14 1 15 6 15 1 16 7 16 1 17 7 17 1 18 7 18 1 19 8 19 1 20 8 20 1 21 8 21 1 22 9 22 1 23 9 23 1 24 10 24 1 25 10 25 1 26 11 26 1 27 11 27 1 @MOLECULE FDBF03745 20 19 0 0 0 SMALL GASTEIGER @ATOM 1 C 6.2320 -0.4500 -1.3990 C.3 1 UNK 0.0276 2 C1 6.8800 -0.0430 -2.7280 C.3 1 UNK -0.0442 3 C2 7.2230 -0.2310 -0.2510 C.3 1 UNK -0.0442 4 C3 5.8240 -1.9270 -1.4570 C.3 1 UNK -0.0442 5 O 4.3930 -0.6650 0.8000 O.2 1 UNK -0.2531 6 C4 4.2220 0.1850 -0.0730 C.2 1 UNK 0.2974 7 N 3.1620 1.0940 -0.0870 N.am 1 UNK -0.3133 8 N1 5.0590 0.3610 -1.1710 N.am 1 UNK -0.2948 9 H 6.1843 -0.1977 -3.5261 H 1 UNK 0.0250 10 H1 7.7534 -0.6378 -2.8958 H 1 UNK 0.0250 11 H2 7.1543 0.9905 -2.6893 H 1 UNK 0.0250 12 H3 8.0951 -0.8293 -0.4136 H 1 UNK 0.0250 13 H4 6.7649 -0.5123 0.6742 H 1 UNK 0.0250 14 H5 7.5010 0.8015 -0.2119 H 1 UNK 0.0250 15 H6 5.1323 -2.0747 -2.2599 H 1 UNK 0.0250 16 H7 5.3626 -2.2061 -0.5328 H 1 UNK 0.0250 17 H8 6.6924 -2.5308 -1.6188 H 1 UNK 0.0250 18 H9 3.0851 1.7493 -0.8177 H 1 UNK 0.1465 19 H10 2.4916 1.0795 0.6338 H 1 UNK 0.1465 20 H11 4.8421 1.0687 -1.8201 H 1 UNK 0.1507 @BOND 1 2 1 1 2 4 1 1 3 1 8 1 4 1 3 1 5 8 6 am 6 7 6 am 7 6 5 2 8 2 9 1 9 2 10 1 10 2 11 1 11 3 12 1 12 3 13 1 13 3 14 1 14 4 15 1 15 4 16 1 16 4 17 1 17 7 18 1 18 7 19 1 19 8 20 1 @MOLECULE FDBF03746 26 27 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.4020 1.4190 -0.6700 O.2 1 UNK -0.2759 2 C 0.8900 0.7080 0.2100 C.2 1 UNK 0.2125 3 N 0.3560 -0.5090 0.6120 N.am 1 UNK -0.3011 4 C1 -0.7940 -1.1150 -0.0670 C.3 1 UNK 0.0183 5 C2 -0.8020 -2.5410 0.3940 C.3 1 UNK -0.0150 6 C3 0.3760 -3.4480 0.1570 C.3 1 UNK -0.0257 7 C4 0.2330 -2.6970 1.4530 C.3 1 UNK -0.0150 8 C5 0.9110 -1.3800 1.6550 C.3 1 UNK 0.0183 9 C6 0.1750 -4.9250 0.1270 C.3 1 UNK -0.0592 10 C7 1.4220 -2.9720 -0.7920 C.3 1 UNK -0.0592 11 C8 2.1440 1.1390 0.9270 C.3 1 UNK 0.0124 12 H -1.7010 -0.6224 0.2152 H 1 UNK 0.0467 13 H1 -0.7231 -1.0348 -1.1316 H 1 UNK 0.0467 14 H2 -1.8439 -2.7126 0.2210 H 1 UNK 0.0325 15 H3 0.3359 -3.0385 2.4618 H 1 UNK 0.0325 16 H4 0.6939 -0.9894 2.6272 H 1 UNK 0.0467 17 H5 1.9761 -1.4598 1.5902 H 1 UNK 0.0467 18 H6 0.3159 -5.2839 -0.8711 H 1 UNK 0.0235 19 H7 -0.8176 -5.1566 0.4525 H 1 UNK 0.0235 20 H8 0.8825 -5.3945 0.7780 H 1 UNK 0.0235 21 H9 1.4175 -3.5887 -1.6664 H 1 UNK 0.0235 22 H10 2.3816 -3.0267 -0.3219 H 1 UNK 0.0235 23 H11 1.2178 -1.9589 -1.0691 H 1 UNK 0.0235 24 H12 2.4682 2.0834 0.5423 H 1 UNK 0.0323 25 H13 2.9112 0.4091 0.7738 H 1 UNK 0.0323 26 H14 1.9427 1.2305 1.9739 H 1 UNK 0.0323 @BOND 1 10 6 1 2 1 2 2 3 4 5 1 4 4 3 1 5 9 6 1 6 6 5 1 7 6 7 1 8 2 3 am 9 2 11 1 10 5 7 1 11 3 8 1 12 7 8 1 13 4 12 1 14 4 13 1 15 5 14 1 16 7 15 1 17 8 16 1 18 8 17 1 19 9 18 1 20 9 19 1 21 9 20 1 22 10 21 1 23 10 22 1 24 10 23 1 25 11 24 1 26 11 25 1 27 11 26 1 @MOLECULE FDBF03747 23 22 0 0 0 SMALL GASTEIGER @ATOM 1 O 4.3930 -0.6650 0.8000 O.2 1 UNK -0.2531 2 C 4.2220 0.1850 -0.0730 C.2 1 UNK 0.2971 3 N 3.1620 1.0940 -0.0870 N.am 1 UNK -0.2991 4 N1 5.0590 0.3610 -1.1710 N.am 1 UNK -0.3134 5 C1 2.1440 1.1390 0.9270 C.3 1 UNK 0.0179 6 C2 2.0090 2.5110 1.6300 C.3 1 UNK -0.0221 7 C3 3.3320 2.8720 2.3350 C.3 1 UNK -0.0586 8 C4 1.7230 3.5970 0.5720 C.3 1 UNK -0.0586 9 C5 0.8730 2.5340 2.6710 C.3 1 UNK -0.0586 10 H 3.1091 1.7376 -0.8301 H 1 UNK 0.1502 11 H1 4.8618 1.0627 -1.8328 H 1 UNK 0.1465 12 H2 5.8482 -0.2162 -1.2859 H 1 UNK 0.1465 13 H3 2.3763 0.4034 1.6685 H 1 UNK 0.0468 14 H4 1.2121 0.9524 0.4355 H 1 UNK 0.0468 15 H5 4.1305 2.8598 1.6229 H 1 UNK 0.0235 16 H6 3.5313 2.1580 3.1066 H 1 UNK 0.0235 17 H7 3.2522 3.8487 2.7647 H 1 UNK 0.0235 18 H8 2.5030 3.5956 -0.1604 H 1 UNK 0.0235 19 H9 1.6811 4.5551 1.0466 H 1 UNK 0.0235 20 H10 0.7865 3.3935 0.0961 H 1 UNK 0.0235 21 H11 -0.0523 2.2849 2.1948 H 1 UNK 0.0235 22 H12 0.8017 3.5118 3.0995 H 1 UNK 0.0235 23 H13 1.0808 1.8212 3.4415 H 1 UNK 0.0235 @BOND 1 4 2 am 2 3 2 am 3 3 5 1 4 2 1 2 5 8 6 1 6 5 6 1 7 6 7 1 8 6 9 1 9 3 10 1 10 4 11 1 11 4 12 1 12 5 13 1 13 5 14 1 14 7 15 1 15 7 16 1 16 7 17 1 17 8 18 1 18 8 19 1 19 8 20 1 20 9 21 1 21 9 22 1 22 9 23 1 @MOLECULE FDBF03748 38 39 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.4020 1.4190 -0.6700 O.2 1 UNK -0.2756 2 C 0.8900 0.7080 0.2100 C.2 1 UNK 0.2161 3 N 0.3560 -0.5090 0.6120 N.am 1 UNK -0.3009 4 C1 -0.7940 -1.1150 -0.0670 C.3 1 UNK 0.0183 5 C2 -0.8020 -2.5410 0.3940 C.3 1 UNK -0.0150 6 C3 0.3760 -3.4480 0.1570 C.3 1 UNK -0.0257 7 C4 0.2330 -2.6970 1.4530 C.3 1 UNK -0.0150 8 C5 0.9110 -1.3800 1.6550 C.3 1 UNK 0.0183 9 C6 0.1750 -4.9250 0.1270 C.3 1 UNK -0.0592 10 C7 1.4220 -2.9720 -0.7920 C.3 1 UNK -0.0592 11 C8 2.1440 1.1390 0.9270 C.3 1 UNK 0.0290 12 C9 2.0090 2.5110 1.6300 C.3 1 UNK -0.0295 13 C10 3.3320 2.8720 2.3350 C.3 1 UNK -0.0596 14 C11 1.7230 3.5970 0.5720 C.3 1 UNK -0.0596 15 C12 0.8730 2.5340 2.6710 C.3 1 UNK -0.0596 16 H -1.7010 -0.6224 0.2152 H 1 UNK 0.0467 17 H1 -0.7231 -1.0348 -1.1316 H 1 UNK 0.0467 18 H2 -1.8439 -2.7126 0.2210 H 1 UNK 0.0325 19 H3 0.3359 -3.0385 2.4618 H 1 UNK 0.0325 20 H4 0.6939 -0.9894 2.6272 H 1 UNK 0.0467 21 H5 1.9761 -1.4598 1.5902 H 1 UNK 0.0467 22 H6 0.3159 -5.2839 -0.8711 H 1 UNK 0.0235 23 H7 -0.8176 -5.1566 0.4525 H 1 UNK 0.0235 24 H8 0.8825 -5.3945 0.7780 H 1 UNK 0.0235 25 H9 1.4175 -3.5887 -1.6664 H 1 UNK 0.0235 26 H10 2.3816 -3.0267 -0.3219 H 1 UNK 0.0235 27 H11 1.2178 -1.9589 -1.0691 H 1 UNK 0.0235 28 H12 2.9388 1.2003 0.2132 H 1 UNK 0.0364 29 H13 2.3388 0.4121 1.6876 H 1 UNK 0.0364 30 H14 4.1305 2.8598 1.6229 H 1 UNK 0.0235 31 H15 3.5313 2.1580 3.1066 H 1 UNK 0.0235 32 H16 3.2522 3.8487 2.7647 H 1 UNK 0.0235 33 H17 2.5030 3.5956 -0.1604 H 1 UNK 0.0235 34 H18 1.6811 4.5551 1.0466 H 1 UNK 0.0235 35 H19 0.7865 3.3935 0.0961 H 1 UNK 0.0235 36 H20 -0.0523 2.2849 2.1948 H 1 UNK 0.0235 37 H21 0.8017 3.5118 3.0995 H 1 UNK 0.0235 38 H22 1.0808 1.8212 3.4415 H 1 UNK 0.0235 @BOND 1 10 6 1 2 1 2 2 3 4 5 1 4 4 3 1 5 9 6 1 6 6 5 1 7 6 7 1 8 2 3 am 9 2 11 1 10 5 7 1 11 14 12 1 12 3 8 1 13 11 12 1 14 7 8 1 15 12 13 1 16 12 15 1 17 4 16 1 18 4 17 1 19 5 18 1 20 7 19 1 21 8 20 1 22 8 21 1 23 9 22 1 24 9 23 1 25 9 24 1 26 10 25 1 27 10 26 1 28 10 27 1 29 11 28 1 30 11 29 1 31 13 30 1 32 13 31 1 33 13 32 1 34 14 33 1 35 14 34 1 36 14 35 1 37 15 36 1 38 15 37 1 39 15 38 1 @MOLECULE FDBF03749 30 31 0 0 0 SMALL GASTEIGER @ATOM 1 O -2.0470 0.1300 1.5340 O.2 1 UNK -0.2738 2 C -1.9970 -0.3650 0.4110 C.2 1 UNK 0.2336 3 N -3.0050 -0.3320 -0.5370 N.am 1 UNK -0.3168 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 0.2031 6 N1 0.3560 -0.5090 0.6120 N.am 1 UNK -0.2919 7 C2 -0.7940 -1.1150 -0.0670 C.3 1 UNK 0.1055 8 C3 -0.8020 -2.5410 0.3940 C.3 1 UNK -0.0037 9 C4 0.3760 -3.4480 0.1570 C.3 1 UNK -0.0250 10 C5 0.2330 -2.6970 1.4530 C.3 1 UNK -0.0142 11 C6 0.9110 -1.3800 1.6550 C.3 1 UNK 0.0189 12 C7 0.1750 -4.9250 0.1270 C.3 1 UNK -0.0592 13 C8 1.4220 -2.9720 -0.7920 C.3 1 UNK -0.0592 14 C9 -4.2790 0.3110 -0.3140 C.3 1 UNK 0.0001 15 H -2.8459 -0.7679 -1.4053 H 1 UNK 0.1484 16 H1 1.7491 1.0375 0.6774 H 1 UNK 0.1253 17 H2 -0.7692 -1.0787 -1.1361 H 1 UNK 0.0600 18 H3 -1.8439 -2.7126 0.2210 H 1 UNK 0.0332 19 H4 0.3359 -3.0385 2.4618 H 1 UNK 0.0325 20 H5 0.6939 -0.9894 2.6272 H 1 UNK 0.0468 21 H6 1.9761 -1.4598 1.5902 H 1 UNK 0.0468 22 H7 0.3159 -5.2839 -0.8711 H 1 UNK 0.0235 23 H8 -0.8176 -5.1566 0.4525 H 1 UNK 0.0235 24 H9 0.8825 -5.3945 0.7780 H 1 UNK 0.0235 25 H10 1.4175 -3.5887 -1.6664 H 1 UNK 0.0235 26 H11 2.3816 -3.0267 -0.3219 H 1 UNK 0.0235 27 H12 1.2178 -1.9589 -1.0691 H 1 UNK 0.0235 28 H13 -4.2976 0.7346 0.6684 H 1 UNK 0.0426 29 H14 -5.0637 -0.4106 -0.4061 H 1 UNK 0.0426 30 H15 -4.4195 1.0853 -1.0390 H 1 UNK 0.0426 @BOND 1 13 9 1 2 4 5 2 3 3 14 1 4 3 2 am 5 7 8 1 6 7 2 1 7 7 6 1 8 12 9 1 9 9 8 1 10 9 10 1 11 5 6 am 12 8 10 1 13 2 1 2 14 6 11 1 15 10 11 1 16 3 15 1 17 5 16 1 18 7 17 1 19 8 18 1 20 10 19 1 21 11 20 1 22 11 21 1 23 12 22 1 24 12 23 1 25 12 24 1 26 13 25 1 27 13 26 1 28 13 27 1 29 14 28 1 30 14 29 1 31 14 30 1 @MOLECULE FDBF03750 23 22 0 0 0 SMALL GASTEIGER @ATOM 1 C 6.2320 -0.4500 -1.3990 C.3 1 UNK 0.0276 2 C1 6.8800 -0.0430 -2.7280 C.3 1 UNK -0.0442 3 C2 7.2230 -0.2310 -0.2510 C.3 1 UNK -0.0442 4 C3 5.8240 -1.9270 -1.4570 C.3 1 UNK -0.0442 5 O 4.3930 -0.6650 0.8000 O.2 1 UNK -0.2529 6 C4 4.2220 0.1850 -0.0730 C.2 1 UNK 0.2998 7 N 3.1620 1.0940 -0.0870 N.am 1 UNK -0.3025 8 N1 5.0590 0.3610 -1.1710 N.am 1 UNK -0.2947 9 C5 2.1440 1.1390 0.9270 C.3 1 UNK 0.0015 10 H 6.1843 -0.1977 -3.5261 H 1 UNK 0.0250 11 H1 7.7534 -0.6378 -2.8958 H 1 UNK 0.0250 12 H2 7.1543 0.9905 -2.6893 H 1 UNK 0.0250 13 H3 8.0951 -0.8293 -0.4136 H 1 UNK 0.0250 14 H4 6.7649 -0.5123 0.6742 H 1 UNK 0.0250 15 H5 7.5010 0.8015 -0.2119 H 1 UNK 0.0250 16 H6 5.1323 -2.0747 -2.2599 H 1 UNK 0.0250 17 H7 5.3626 -2.2061 -0.5328 H 1 UNK 0.0250 18 H8 6.6924 -2.5308 -1.6188 H 1 UNK 0.0250 19 H9 3.1091 1.7376 -0.8301 H 1 UNK 0.1499 20 H10 4.8421 1.0687 -1.8201 H 1 UNK 0.1507 21 H11 2.3374 0.3842 1.6603 H 1 UNK 0.0426 22 H12 1.1875 0.9652 0.4801 H 1 UNK 0.0426 23 H13 2.1494 2.1010 1.3954 H 1 UNK 0.0426 @BOND 1 2 1 1 2 4 1 1 3 1 8 1 4 1 3 1 5 8 6 am 6 7 6 am 7 7 9 1 8 6 5 2 9 2 10 1 10 2 11 1 11 2 12 1 12 3 13 1 13 3 14 1 14 3 15 1 15 4 16 1 16 4 17 1 17 4 18 1 18 7 19 1 19 8 20 1 20 9 21 1 21 9 22 1 22 9 23 1 @MOLECULE FDBF03751 33 34 0 0 0 SMALL GASTEIGER @ATOM 1 O -2.0470 0.1300 1.5340 O.2 1 UNK -0.2738 2 C -1.9970 -0.3650 0.4110 C.2 1 UNK 0.2336 3 N -3.0050 -0.3320 -0.5370 N.am 1 UNK -0.3168 4 O1 0.4020 1.4190 -0.6700 O.2 1 UNK -0.2759 5 C1 0.8900 0.7080 0.2100 C.2 1 UNK 0.2131 6 N1 0.3560 -0.5090 0.6120 N.am 1 UNK -0.2896 7 C2 -0.7940 -1.1150 -0.0670 C.3 1 UNK 0.1057 8 C3 -0.8020 -2.5410 0.3940 C.3 1 UNK -0.0037 9 C4 0.3760 -3.4480 0.1570 C.3 1 UNK -0.0250 10 C5 0.2330 -2.6970 1.4530 C.3 1 UNK -0.0142 11 C6 0.9110 -1.3800 1.6550 C.3 1 UNK 0.0191 12 C7 0.1750 -4.9250 0.1270 C.3 1 UNK -0.0592 13 C8 1.4220 -2.9720 -0.7920 C.3 1 UNK -0.0592 14 C9 2.1440 1.1390 0.9270 C.3 1 UNK 0.0124 15 C10 -4.2790 0.3110 -0.3140 C.3 1 UNK 0.0001 16 H -2.8459 -0.7679 -1.4053 H 1 UNK 0.1484 17 H1 -0.7692 -1.0787 -1.1361 H 1 UNK 0.0600 18 H2 -1.8439 -2.7126 0.2210 H 1 UNK 0.0332 19 H3 0.3359 -3.0385 2.4618 H 1 UNK 0.0325 20 H4 0.6939 -0.9894 2.6272 H 1 UNK 0.0468 21 H5 1.9761 -1.4598 1.5902 H 1 UNK 0.0468 22 H6 0.3159 -5.2839 -0.8711 H 1 UNK 0.0235 23 H7 -0.8176 -5.1566 0.4525 H 1 UNK 0.0235 24 H8 0.8825 -5.3945 0.7780 H 1 UNK 0.0235 25 H9 1.4175 -3.5887 -1.6664 H 1 UNK 0.0235 26 H10 2.3816 -3.0267 -0.3219 H 1 UNK 0.0235 27 H11 1.2178 -1.9589 -1.0691 H 1 UNK 0.0235 28 H12 2.4682 2.0834 0.5423 H 1 UNK 0.0323 29 H13 2.9112 0.4091 0.7738 H 1 UNK 0.0323 30 H14 1.9427 1.2305 1.9739 H 1 UNK 0.0323 31 H15 -4.2976 0.7346 0.6684 H 1 UNK 0.0426 32 H16 -5.0637 -0.4106 -0.4061 H 1 UNK 0.0426 33 H17 -4.4195 1.0853 -1.0390 H 1 UNK 0.0426 @BOND 1 13 9 1 2 4 5 2 3 3 15 1 4 3 2 am 5 7 8 1 6 7 2 1 7 7 6 1 8 12 9 1 9 9 8 1 10 9 10 1 11 5 6 am 12 5 14 1 13 8 10 1 14 2 1 2 15 6 11 1 16 10 11 1 17 3 16 1 18 7 17 1 19 8 18 1 20 10 19 1 21 11 20 1 22 11 21 1 23 12 22 1 24 12 23 1 25 12 24 1 26 13 25 1 27 13 26 1 28 13 27 1 29 14 28 1 30 14 29 1 31 14 30 1 32 15 31 1 33 15 32 1 34 15 33 1 @MOLECULE FDBF03752 33 34 0 0 0 SMALL GASTEIGER @ATOM 1 O -2.0470 0.1300 1.5340 O.2 1 UNK -0.2738 2 C -1.9970 -0.3650 0.4110 C.2 1 UNK 0.2339 3 N -3.0050 -0.3320 -0.5370 N.am 1 UNK -0.3140 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 0.2031 6 N1 0.3560 -0.5090 0.6120 N.am 1 UNK -0.2919 7 C2 -0.7940 -1.1150 -0.0670 C.3 1 UNK 0.1055 8 C3 -0.8020 -2.5410 0.3940 C.3 1 UNK -0.0037 9 C4 0.3760 -3.4480 0.1570 C.3 1 UNK -0.0250 10 C5 0.2330 -2.6970 1.4530 C.3 1 UNK -0.0142 11 C6 0.9110 -1.3800 1.6550 C.3 1 UNK 0.0189 12 C7 0.1750 -4.9250 0.1270 C.3 1 UNK -0.0592 13 C8 1.4220 -2.9720 -0.7920 C.3 1 UNK -0.0592 14 C9 -4.2790 0.3110 -0.3140 C.3 1 UNK 0.0088 15 C10 -4.5370 1.4190 -1.3380 C.3 1 UNK -0.0495 16 H -2.8459 -0.7679 -1.4053 H 1 UNK 0.1487 17 H1 1.7491 1.0375 0.6774 H 1 UNK 0.1253 18 H2 -0.7692 -1.0787 -1.1361 H 1 UNK 0.0600 19 H3 -1.8439 -2.7126 0.2210 H 1 UNK 0.0332 20 H4 0.3359 -3.0385 2.4618 H 1 UNK 0.0325 21 H5 0.6939 -0.9894 2.6272 H 1 UNK 0.0468 22 H6 1.9761 -1.4598 1.5902 H 1 UNK 0.0468 23 H7 0.3159 -5.2839 -0.8711 H 1 UNK 0.0235 24 H8 -0.8176 -5.1566 0.4525 H 1 UNK 0.0235 25 H9 0.8825 -5.3945 0.7780 H 1 UNK 0.0235 26 H10 1.4175 -3.5887 -1.6664 H 1 UNK 0.0235 27 H11 2.3816 -3.0267 -0.3219 H 1 UNK 0.0235 28 H12 1.2178 -1.9589 -1.0691 H 1 UNK 0.0235 29 H13 -5.0557 -0.4209 -0.3910 H 1 UNK 0.0459 30 H14 -4.2655 0.7522 0.6607 H 1 UNK 0.0459 31 H15 -4.5545 0.9985 -2.3217 H 1 UNK 0.0245 32 H16 -3.7581 2.1500 -1.2764 H 1 UNK 0.0245 33 H17 -5.4788 1.8831 -1.1317 H 1 UNK 0.0245 @BOND 1 15 14 1 2 13 9 1 3 4 5 2 4 3 14 1 5 3 2 am 6 7 8 1 7 7 2 1 8 7 6 1 9 12 9 1 10 9 8 1 11 9 10 1 12 5 6 am 13 8 10 1 14 2 1 2 15 6 11 1 16 10 11 1 17 3 16 1 18 5 17 1 19 7 18 1 20 8 19 1 21 10 20 1 22 11 21 1 23 11 22 1 24 12 23 1 25 12 24 1 26 12 25 1 27 13 26 1 28 13 27 1 29 13 28 1 30 14 29 1 31 14 30 1 32 15 31 1 33 15 32 1 34 15 33 1 @MOLECULE FDBF03753 22 22 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.4120 2.4500 -1.3290 C.3 1 UNK -0.0396 2 C1 -3.7720 3.8060 -1.9710 C.3 1 UNK -0.0502 3 C2 -2.9570 4.4700 -0.8410 C.3 1 UNK -0.0526 4 C3 -3.2460 3.2110 0.0030 C.3 1 UNK -0.0502 5 O -2.0470 0.1300 1.5340 O.2 1 UNK -0.2795 6 C4 -1.9970 -0.3650 0.4110 C.2 1 UNK 0.1999 7 N -3.0050 -0.3320 -0.5370 N.am 1 UNK -0.3179 8 C5 -4.2790 0.3110 -0.3140 C.3 1 UNK 0.0116 9 C6 -4.5370 1.4190 -1.3380 C.3 1 UNK -0.0346 10 H -2.6383 1.8256 -1.7246 H 1 UNK 0.0301 11 H1 -4.8161 4.0400 -1.9668 H 1 UNK 0.0268 12 H2 -3.5799 4.0120 -3.0033 H 1 UNK 0.0268 13 H3 -3.3804 5.3740 -0.4556 H 1 UNK 0.0265 14 H4 -1.9615 4.8296 -0.9978 H 1 UNK 0.0265 15 H5 -2.4279 2.8805 0.6083 H 1 UNK 0.0268 16 H6 -4.0024 3.1986 0.7597 H 1 UNK 0.0268 17 H7 -1.1239 -0.8497 0.1505 H 1 UNK 0.1251 18 H8 -2.8459 -0.7679 -1.4053 H 1 UNK 0.1484 19 H9 -5.0557 -0.4209 -0.3910 H 1 UNK 0.0462 20 H10 -4.2655 0.7522 0.6607 H 1 UNK 0.0462 21 H11 -4.6045 0.9843 -2.3134 H 1 UNK 0.0283 22 H12 -5.4512 1.9121 -1.0813 H 1 UNK 0.0283 @BOND 1 2 1 1 2 2 3 1 3 9 1 1 4 9 8 1 5 1 4 1 6 3 4 1 7 7 8 1 8 7 6 am 9 6 5 2 10 1 10 1 11 2 11 1 12 2 12 1 13 3 13 1 14 3 14 1 15 4 15 1 16 4 16 1 17 6 17 1 18 7 18 1 19 8 19 1 20 8 20 1 21 9 21 1 22 9 22 1 @MOLECULE FDBF03754 35 34 0 0 0 SMALL GASTEIGER @ATOM 1 C 6.2320 -0.4500 -1.3990 C.3 1 UNK 0.0276 2 C1 6.8800 -0.0430 -2.7280 C.3 1 UNK -0.0442 3 C2 7.2230 -0.2310 -0.2510 C.3 1 UNK -0.0442 4 C3 5.8240 -1.9270 -1.4570 C.3 1 UNK -0.0442 5 O 4.3930 -0.6650 0.8000 O.2 1 UNK -0.2529 6 C4 4.2220 0.1850 -0.0730 C.2 1 UNK 0.3000 7 N 3.1620 1.0940 -0.0870 N.am 1 UNK -0.2989 8 N1 5.0590 0.3610 -1.1710 N.am 1 UNK -0.2947 9 C5 2.1440 1.1390 0.9270 C.3 1 UNK 0.0179 10 C6 2.0090 2.5110 1.6300 C.3 1 UNK -0.0221 11 C7 3.3320 2.8720 2.3350 C.3 1 UNK -0.0586 12 C8 1.7230 3.5970 0.5720 C.3 1 UNK -0.0586 13 C9 0.8730 2.5340 2.6710 C.3 1 UNK -0.0586 14 H 6.1843 -0.1977 -3.5261 H 1 UNK 0.0250 15 H1 7.7534 -0.6378 -2.8958 H 1 UNK 0.0250 16 H2 7.1543 0.9905 -2.6893 H 1 UNK 0.0250 17 H3 8.0951 -0.8293 -0.4136 H 1 UNK 0.0250 18 H4 6.7649 -0.5123 0.6742 H 1 UNK 0.0250 19 H5 7.5010 0.8015 -0.2119 H 1 UNK 0.0250 20 H6 5.1323 -2.0747 -2.2599 H 1 UNK 0.0250 21 H7 5.3626 -2.2061 -0.5328 H 1 UNK 0.0250 22 H8 6.6924 -2.5308 -1.6188 H 1 UNK 0.0250 23 H9 3.1091 1.7376 -0.8301 H 1 UNK 0.1502 24 H10 4.8421 1.0687 -1.8201 H 1 UNK 0.1507 25 H11 2.3763 0.4034 1.6685 H 1 UNK 0.0468 26 H12 1.2121 0.9524 0.4355 H 1 UNK 0.0468 27 H13 4.1305 2.8598 1.6229 H 1 UNK 0.0235 28 H14 3.5313 2.1580 3.1066 H 1 UNK 0.0235 29 H15 3.2522 3.8487 2.7647 H 1 UNK 0.0235 30 H16 2.5030 3.5956 -0.1604 H 1 UNK 0.0235 31 H17 1.6811 4.5551 1.0466 H 1 UNK 0.0235 32 H18 0.7865 3.3935 0.0961 H 1 UNK 0.0235 33 H19 -0.0523 2.2849 2.1948 H 1 UNK 0.0235 34 H20 0.8017 3.5118 3.0995 H 1 UNK 0.0235 35 H21 1.0808 1.8212 3.4415 H 1 UNK 0.0235 @BOND 1 2 1 1 2 4 1 1 3 1 8 1 4 1 3 1 5 8 6 am 6 7 6 am 7 7 9 1 8 6 5 2 9 12 10 1 10 9 10 1 11 10 11 1 12 10 13 1 13 2 14 1 14 2 15 1 15 2 16 1 16 3 17 1 17 3 18 1 18 3 19 1 19 4 20 1 20 4 21 1 21 4 22 1 22 7 23 1 23 8 24 1 24 9 25 1 25 9 26 1 26 11 27 1 27 11 28 1 28 11 29 1 29 12 30 1 30 12 31 1 31 12 32 1 32 13 33 1 33 13 34 1 34 13 35 1 @MOLECULE FDBF03755 36 37 0 0 0 SMALL GASTEIGER @ATOM 1 O -2.0470 0.1300 1.5340 O.2 1 UNK -0.2738 2 C -1.9970 -0.3650 0.4110 C.2 1 UNK 0.2339 3 N -3.0050 -0.3320 -0.5370 N.am 1 UNK -0.3140 4 O1 0.4020 1.4190 -0.6700 O.2 1 UNK -0.2759 5 C1 0.8900 0.7080 0.2100 C.2 1 UNK 0.2131 6 N1 0.3560 -0.5090 0.6120 N.am 1 UNK -0.2896 7 C2 -0.7940 -1.1150 -0.0670 C.3 1 UNK 0.1057 8 C3 -0.8020 -2.5410 0.3940 C.3 1 UNK -0.0037 9 C4 0.3760 -3.4480 0.1570 C.3 1 UNK -0.0250 10 C5 0.2330 -2.6970 1.4530 C.3 1 UNK -0.0142 11 C6 0.9110 -1.3800 1.6550 C.3 1 UNK 0.0191 12 C7 0.1750 -4.9250 0.1270 C.3 1 UNK -0.0592 13 C8 1.4220 -2.9720 -0.7920 C.3 1 UNK -0.0592 14 C9 2.1440 1.1390 0.9270 C.3 1 UNK 0.0124 15 C10 -4.2790 0.3110 -0.3140 C.3 1 UNK 0.0088 16 C11 -4.5370 1.4190 -1.3380 C.3 1 UNK -0.0495 17 H -2.8459 -0.7679 -1.4053 H 1 UNK 0.1487 18 H1 -0.7692 -1.0787 -1.1361 H 1 UNK 0.0600 19 H2 -1.8439 -2.7126 0.2210 H 1 UNK 0.0332 20 H3 0.3359 -3.0385 2.4618 H 1 UNK 0.0325 21 H4 0.6939 -0.9894 2.6272 H 1 UNK 0.0468 22 H5 1.9761 -1.4598 1.5902 H 1 UNK 0.0468 23 H6 0.3159 -5.2839 -0.8711 H 1 UNK 0.0235 24 H7 -0.8176 -5.1566 0.4525 H 1 UNK 0.0235 25 H8 0.8825 -5.3945 0.7780 H 1 UNK 0.0235 26 H9 1.4175 -3.5887 -1.6664 H 1 UNK 0.0235 27 H10 2.3816 -3.0267 -0.3219 H 1 UNK 0.0235 28 H11 1.2178 -1.9589 -1.0691 H 1 UNK 0.0235 29 H12 2.4682 2.0834 0.5423 H 1 UNK 0.0323 30 H13 2.9112 0.4091 0.7738 H 1 UNK 0.0323 31 H14 1.9427 1.2305 1.9739 H 1 UNK 0.0323 32 H15 -5.0557 -0.4209 -0.3910 H 1 UNK 0.0459 33 H16 -4.2655 0.7522 0.6607 H 1 UNK 0.0459 34 H17 -4.5545 0.9985 -2.3217 H 1 UNK 0.0245 35 H18 -3.7581 2.1500 -1.2764 H 1 UNK 0.0245 36 H19 -5.4788 1.8831 -1.1317 H 1 UNK 0.0245 @BOND 1 16 15 1 2 13 9 1 3 4 5 2 4 3 15 1 5 3 2 am 6 7 8 1 7 7 2 1 8 7 6 1 9 12 9 1 10 9 8 1 11 9 10 1 12 5 6 am 13 5 14 1 14 8 10 1 15 2 1 2 16 6 11 1 17 10 11 1 18 3 17 1 19 7 18 1 20 8 19 1 21 10 20 1 22 11 21 1 23 11 22 1 24 12 23 1 25 12 24 1 26 12 25 1 27 13 26 1 28 13 27 1 29 13 28 1 30 14 29 1 31 14 30 1 32 14 31 1 33 15 32 1 34 15 33 1 35 16 34 1 36 16 35 1 37 16 36 1 @MOLECULE FDBF03756 23 24 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 0.2025 3 N 0.3560 -0.5090 0.6120 N.am 1 UNK -0.3034 4 C1 -0.7940 -1.1150 -0.0670 C.3 1 UNK 0.0181 5 C2 -0.8020 -2.5410 0.3940 C.3 1 UNK -0.0150 6 C3 0.3760 -3.4480 0.1570 C.3 1 UNK -0.0257 7 C4 0.2330 -2.6970 1.4530 C.3 1 UNK -0.0150 8 C5 0.9110 -1.3800 1.6550 C.3 1 UNK 0.0181 9 C6 0.1750 -4.9250 0.1270 C.3 1 UNK -0.0592 10 C7 1.4220 -2.9720 -0.7920 C.3 1 UNK -0.0592 11 H 1.7491 1.0375 0.6774 H 1 UNK 0.1253 12 H1 -0.6753 -1.0628 -1.1291 H 1 UNK 0.0467 13 H2 -1.7099 -0.6112 0.1615 H 1 UNK 0.0467 14 H3 -1.8439 -2.7126 0.2210 H 1 UNK 0.0325 15 H4 0.3359 -3.0385 2.4618 H 1 UNK 0.0325 16 H5 0.6939 -0.9894 2.6272 H 1 UNK 0.0467 17 H6 1.9761 -1.4598 1.5902 H 1 UNK 0.0467 18 H7 -0.5859 -5.1957 0.8289 H 1 UNK 0.0235 19 H8 1.0902 -5.4148 0.3865 H 1 UNK 0.0235 20 H9 -0.1236 -5.2244 -0.8559 H 1 UNK 0.0235 21 H10 1.5132 -1.9085 -0.7181 H 1 UNK 0.0235 22 H11 1.1450 -3.2377 -1.7908 H 1 UNK 0.0235 23 H12 2.3588 -3.4281 -0.5484 H 1 UNK 0.0235 @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 5 7 1 8 6 7 1 9 6 9 1 10 6 10 1 11 7 8 1 12 2 11 1 13 4 12 1 14 4 13 1 15 5 14 1 16 7 15 1 17 8 16 1 18 8 17 1 19 9 18 1 20 9 19 1 21 9 20 1 22 10 21 1 23 10 22 1 24 10 23 1 @MOLECULE FDBF03757 20 20 0 0 0 SMALL GASTEIGER @ATOM 1 C 7.8000 -19.1770 1.8630 C.3 1 UNK -0.0289 2 C1 7.6780 -18.3800 3.1750 C.3 1 UNK -0.0612 3 C2 6.6590 -17.7910 0.0420 C.ar 1 UNK -0.0139 4 C3 6.6120 -18.8500 0.9600 C.ar 1 UNK -0.0222 5 C4 5.4640 -19.6400 1.0730 C.ar 1 UNK 0.0871 6 C5 4.3490 -19.3750 0.2750 C.ar 1 UNK 0.1572 7 C6 4.3880 -18.3230 -0.6420 C.ar 1 UNK 0.1250 8 C7 5.5370 -17.5370 -0.7590 C.ar 1 UNK 0.1390 9 O 5.5530 -16.4970 -1.6830 O.3 1 UNK -0.5052 10 Cl 2.9940 -17.9900 -1.6480 Cl 1 UNK -0.0759 11 O1 3.2040 -20.1550 0.3940 O.3 1 UNK -0.5037 12 Cl1 5.4120 -20.9680 2.2160 Cl 1 UNK -0.0794 13 H 8.7098 -18.9110 1.3667 H 1 UNK 0.0311 14 H1 7.8070 -20.2248 2.0799 H 1 UNK 0.0311 15 H2 7.6711 -17.3325 2.9567 H 1 UNK 0.0233 16 H3 8.5098 -18.6068 3.8087 H 1 UNK 0.0233 17 H4 6.7684 -18.6469 3.6712 H 1 UNK 0.0233 18 H5 7.5062 -17.2078 -0.0426 H 1 UNK 0.0658 19 H6 4.8000 -16.3320 -2.2157 H 1 UNK 0.2922 20 H7 2.4570 -19.9755 -0.1424 H 1 UNK 0.2923 @BOND 1 9 8 1 2 10 7 1 3 8 7 ar 4 8 3 ar 5 7 6 ar 6 3 4 ar 7 6 11 1 8 6 5 ar 9 4 5 ar 10 4 1 1 11 5 12 1 12 1 2 1 13 1 13 1 14 1 14 1 15 2 15 1 16 2 16 1 17 2 17 1 18 3 18 1 19 9 19 1 20 11 20 1 @MOLECULE FDBF03758 14 14 0 0 0 SMALL GASTEIGER @ATOM 1 C 6.6590 -17.7910 0.0420 C.ar 1 UNK -0.0171 2 C1 6.6120 -18.8500 0.9600 C.ar 1 UNK -0.0363 3 C2 5.4640 -19.6400 1.0730 C.ar 1 UNK 0.0840 4 C3 4.3490 -19.3750 0.2750 C.ar 1 UNK 0.1569 5 C4 4.3880 -18.3230 -0.6420 C.ar 1 UNK 0.1249 6 C5 5.5370 -17.5370 -0.7590 C.ar 1 UNK 0.1387 7 O 5.5530 -16.4970 -1.6830 O.3 1 UNK -0.5052 8 Cl 2.9940 -17.9900 -1.6480 Cl 1 UNK -0.0759 9 O1 3.2040 -20.1550 0.3940 O.3 1 UNK -0.5038 10 Cl1 5.4120 -20.9680 2.2160 Cl 1 UNK -0.0797 11 H 7.5062 -17.2078 -0.0426 H 1 UNK 0.0655 12 H1 7.4307 -19.0477 1.5565 H 1 UNK 0.0634 13 H2 6.3167 -15.9615 -1.7725 H 1 UNK 0.2922 14 H3 3.1797 -20.8606 1.0100 H 1 UNK 0.2923 @BOND 1 1 2 ar 2 1 6 ar 3 2 3 ar 4 3 4 ar 5 3 10 1 6 4 5 ar 7 4 9 1 8 5 6 ar 9 5 8 1 10 6 7 1 11 1 11 1 12 2 12 1 13 7 13 1 14 9 14 1 @MOLECULE FDBF03759 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 N 1.3390 0.3610 -0.2660 N.ar 1 UNK -0.2745 2 N1 1.0000 0.0270 -1.5230 N.ar 1 UNK -0.1799 3 C -0.3340 -0.0170 -1.4760 C.ar 1 UNK 0.0494 4 C1 -0.8430 0.2850 -0.1990 C.ar 1 UNK -0.0242 5 C2 0.2710 0.5270 0.5670 C.ar 1 UNK 0.0252 6 C3 2.8110 0.5150 0.1080 C.3 1 UNK 0.0302 7 H -0.9274 -0.2475 -2.2882 H 1 UNK 0.0848 8 H1 -1.8315 0.3173 0.0957 H 1 UNK 0.0648 9 H2 0.2953 0.7819 1.5667 H 1 UNK 0.0826 10 H3 3.4192 0.3237 -0.7513 H 1 UNK 0.0473 11 H4 3.0572 -0.1820 0.8816 H 1 UNK 0.0473 12 H5 2.9883 1.5112 0.4558 H 1 UNK 0.0473 @BOND 1 2 3 ar 2 2 1 ar 3 3 4 ar 4 1 6 1 5 1 5 ar 6 4 5 ar 7 3 7 1 8 4 8 1 9 5 9 1 10 6 10 1 11 6 11 1 12 6 12 1 @MOLECULE FDBF03760 25 26 0 0 0 SMALL GASTEIGER @ATOM 1 N 1.3390 0.3610 -0.2660 N.ar 1 UNK -0.2712 2 N1 1.0000 0.0270 -1.5230 N.ar 1 UNK -0.1797 3 C -0.3340 -0.0170 -1.4760 C.ar 1 UNK 0.0494 4 C1 -0.8430 0.2850 -0.1990 C.ar 1 UNK -0.0242 5 C2 0.2710 0.5270 0.5670 C.ar 1 UNK 0.0255 6 C3 3.5600 -0.7940 -0.0630 C.3 1 UNK -0.0214 7 C4 5.0260 -0.7070 0.3510 C.3 1 UNK -0.0485 8 C5 5.4450 -2.1610 0.5400 C.3 1 UNK -0.0527 9 C6 4.1620 -2.9370 0.8450 C.3 1 UNK -0.0527 10 C7 3.0350 -1.9100 0.8340 C.3 1 UNK -0.0485 11 C8 2.8110 0.5150 0.1080 C.3 1 UNK 0.0443 12 H -0.9274 -0.2475 -2.2882 H 1 UNK 0.0848 13 H1 -1.8315 0.3173 0.0957 H 1 UNK 0.0648 14 H2 0.2953 0.7819 1.5667 H 1 UNK 0.0826 15 H3 3.4280 -0.9952 -1.1056 H 1 UNK 0.0318 16 H4 5.1311 -0.1595 1.2643 H 1 UNK 0.0268 17 H5 5.6276 -0.1965 -0.3717 H 1 UNK 0.0268 18 H6 6.1330 -2.2461 1.3551 H 1 UNK 0.0265 19 H7 5.9346 -2.5428 -0.3315 H 1 UNK 0.0265 20 H8 4.2297 -3.4040 1.8053 H 1 UNK 0.0265 21 H9 3.9928 -3.7113 0.1261 H 1 UNK 0.0265 22 H10 2.1392 -2.3330 0.4297 H 1 UNK 0.0268 23 H11 2.7831 -1.5651 1.8151 H 1 UNK 0.0268 24 H12 2.8810 0.8265 1.1293 H 1 UNK 0.0511 25 H13 3.2509 1.2444 -0.5396 H 1 UNK 0.0511 @BOND 1 2 3 ar 2 2 1 ar 3 3 4 ar 4 1 11 1 5 1 5 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 10 9 1 13 3 12 1 14 4 13 1 15 5 14 1 16 6 15 1 17 7 16 1 18 7 17 1 19 8 18 1 20 8 19 1 21 9 20 1 22 9 21 1 23 10 22 1 24 10 23 1 25 11 24 1 26 11 25 1 @MOLECULE FDBF03761 16 16 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.4950 1.6530 -0.6860 C.3 1 UNK 0.0543 2 N 2.3180 3.9810 -0.3310 N.1 1 UNK -0.1965 3 C1 2.8360 2.9540 -0.4880 C.1 1 UNK 0.0643 4 N1 1.3390 0.3610 -0.2660 N.ar 1 UNK -0.2705 5 N2 1.0000 0.0270 -1.5230 N.ar 1 UNK -0.1796 6 C2 -0.3340 -0.0170 -1.4760 C.ar 1 UNK 0.0494 7 C3 -0.8430 0.2850 -0.1990 C.ar 1 UNK -0.0242 8 C4 0.2710 0.5270 0.5670 C.ar 1 UNK 0.0255 9 C5 2.8110 0.5150 0.1080 C.3 1 UNK 0.0542 10 H 4.5127 1.7316 -0.3651 H 1 UNK 0.0436 11 H1 3.4278 1.4096 -1.7258 H 1 UNK 0.0436 12 H2 -0.9274 -0.2475 -2.2882 H 1 UNK 0.0848 13 H3 -1.8315 0.3173 0.0957 H 1 UNK 0.0648 14 H4 0.2953 0.7819 1.5667 H 1 UNK 0.0826 15 H5 2.8808 0.7328 1.1533 H 1 UNK 0.0519 16 H6 3.3101 -0.4008 -0.1309 H 1 UNK 0.0519 @BOND 1 5 6 ar 2 5 4 ar 3 6 7 ar 4 1 3 1 5 1 9 1 6 3 2 3 7 4 9 1 8 4 8 ar 9 7 8 ar 10 1 10 1 11 1 11 1 12 6 12 1 13 7 13 1 14 8 14 1 15 9 15 1 16 9 16 1 @MOLECULE FDBF03762 22 22 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.4950 1.6530 -0.6860 C.3 1 UNK 0.0350 2 N 2.3180 3.9810 -0.3310 N.1 1 UNK -0.1966 3 C1 2.8360 2.9540 -0.4880 C.1 1 UNK 0.0625 4 C2 3.5600 -0.7940 -0.0630 C.3 1 UNK -0.0401 5 C3 5.0260 -0.7070 0.3510 C.3 1 UNK -0.0502 6 C4 5.4450 -2.1610 0.5400 C.3 1 UNK -0.0528 7 C5 4.1620 -2.9370 0.8450 C.3 1 UNK -0.0528 8 C6 3.0350 -1.9100 0.8340 C.3 1 UNK -0.0502 9 C7 2.8110 0.5150 0.1080 C.3 1 UNK -0.0374 10 H 4.5127 1.7316 -0.3651 H 1 UNK 0.0418 11 H1 3.4278 1.4096 -1.7258 H 1 UNK 0.0418 12 H2 3.4280 -0.9952 -1.1056 H 1 UNK 0.0301 13 H3 5.1311 -0.1595 1.2643 H 1 UNK 0.0268 14 H4 5.6276 -0.1965 -0.3717 H 1 UNK 0.0268 15 H5 6.1330 -2.2461 1.3551 H 1 UNK 0.0265 16 H6 5.9346 -2.5428 -0.3315 H 1 UNK 0.0265 17 H7 4.2297 -3.4040 1.8053 H 1 UNK 0.0265 18 H8 3.9928 -3.7113 0.1261 H 1 UNK 0.0265 19 H9 2.1392 -2.3330 0.4297 H 1 UNK 0.0268 20 H10 2.7831 -1.5651 1.8151 H 1 UNK 0.0268 21 H11 1.8090 0.3938 -0.2472 H 1 UNK 0.0278 22 H12 2.8119 0.7752 1.1459 H 1 UNK 0.0278 @BOND 1 1 3 1 2 1 9 1 3 3 2 3 4 4 9 1 5 4 5 1 6 4 8 1 7 5 6 1 8 6 7 1 9 8 7 1 10 1 10 1 11 1 11 1 12 4 12 1 13 5 13 1 14 5 14 1 15 6 15 1 16 6 16 1 17 7 17 1 18 7 18 1 19 8 19 1 20 8 20 1 21 9 21 1 22 9 22 1 @MOLECULE FDBF03763 14 15 0 0 0 SMALL GASTEIGER @ATOM 1 N -2.4700 1.2090 1.2990 N.ar 1 UNK -0.2430 2 C -2.1850 0.3530 0.2910 C.ar 1 UNK 0.0400 3 C1 -3.1990 -0.4400 -0.2450 C.ar 1 UNK 0.0367 4 C2 -4.4650 -0.2900 0.3090 C.ar 1 UNK 0.1413 5 N1 -5.3140 -1.1440 -0.3430 N.ar 1 UNK -0.3458 6 C3 -4.6210 -1.8350 -1.3030 C.ar 1 UNK 0.0042 7 C4 -3.3070 -1.4200 -1.2650 C.ar 1 UNK -0.0336 8 N2 -4.8110 0.5400 1.3080 N.ar 1 UNK -0.2180 9 C5 -3.7480 1.2490 1.7390 C.ar 1 UNK 0.1182 10 H -1.2237 0.2873 -0.0787 H 1 UNK 0.0837 11 H1 -6.2743 -1.2460 -0.1517 H 1 UNK 0.1668 12 H2 -5.0145 -2.5427 -1.9428 H 1 UNK 0.0807 13 H3 -2.5418 -1.7600 -1.8682 H 1 UNK 0.0639 14 H4 -3.9350 1.9112 2.5081 H 1 UNK 0.1047 @BOND 1 1 2 ar 2 1 9 ar 3 2 3 ar 4 3 4 ar 5 3 7 ar 6 4 5 ar 7 4 8 ar 8 5 6 ar 9 6 7 ar 10 8 9 ar 11 2 10 1 12 5 11 1 13 6 12 1 14 7 13 1 15 9 14 1 @MOLECULE FDBF03764 18 18 0 0 0 SMALL GASTEIGER @ATOM 1 S 0.1150 -3.7520 1.0390 S.3 1 UNK -0.0060 2 O 0.2000 -4.9030 1.9200 O.3 1 UNK -0.2642 3 O1 0.8650 -3.7160 -0.2000 O.3 1 UNK -0.2642 4 N -1.5480 -3.4000 0.7630 N.pl3 1 UNK -0.2224 5 F -2.5440 -0.8750 1.3710 F 1 UNK -0.2034 6 C -2.3750 -1.2010 0.0810 C.ar 1 UNK 0.1483 7 C1 -2.6960 -0.2840 -0.9200 C.ar 1 UNK 0.0107 8 C2 -2.5190 -0.6250 -2.2610 C.ar 1 UNK 0.1262 9 F1 -2.8240 0.2480 -3.2310 F 1 UNK -0.2054 10 C3 -2.0220 -1.8830 -2.6010 C.ar 1 UNK -0.0245 11 C4 -1.7010 -2.8000 -1.6010 C.ar 1 UNK -0.0338 12 C5 -1.8770 -2.4590 -0.2590 C.ar 1 UNK 0.0827 13 H 1.1319 -5.1150 2.0860 H 1 UNK 0.2435 14 H1 0.6908 -2.8795 -0.6592 H 1 UNK 0.2435 15 H2 -2.2524 -3.8356 1.2953 H 1 UNK 0.1731 16 H3 -3.0644 0.6466 -0.6685 H 1 UNK 0.0675 17 H4 -1.8918 -2.1352 -3.5932 H 1 UNK 0.0647 18 H5 -1.3333 -3.7308 -1.8530 H 1 UNK 0.0638 @BOND 1 9 8 1 2 10 8 ar 3 10 11 ar 4 8 7 ar 5 11 12 ar 6 7 6 ar 7 12 6 ar 8 12 4 1 9 3 1 1 10 6 5 1 11 4 1 1 12 1 2 1 13 2 13 1 14 3 14 1 15 4 15 1 16 7 16 1 17 10 17 1 18 11 18 1 @MOLECULE FDBF03765 17 18 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 0.1523 3 N -2.0940 3.6580 1.6920 N.ar 1 UNK -0.3452 4 C1 -0.8750 3.2050 1.2630 C.ar 1 UNK 0.1388 5 N1 0.3140 3.6940 1.6630 N.ar 1 UNK -0.2375 6 C2 1.3640 3.0670 1.0850 C.ar 1 UNK 0.0299 7 C3 1.2880 2.0250 0.1700 C.ar 1 UNK -0.0429 8 C4 0.0320 1.5560 -0.2100 C.ar 1 UNK -0.0490 9 C5 -1.0960 2.1700 0.3590 C.ar 1 UNK 0.0289 10 C6 -2.5030 2.0100 0.2540 C.ar 1 UNK 0.0407 11 C7 -3.0910 2.9390 1.0850 C.ar 1 UNK 0.0143 12 H -2.8118 0.1560 -0.7702 H 1 UNK 0.1082 13 H1 -2.2331 4.3882 2.3375 H 1 UNK 0.1668 14 H2 2.3074 3.3925 1.3479 H 1 UNK 0.0830 15 H3 2.1460 1.6057 -0.2213 H 1 UNK 0.0633 16 H4 -0.0662 0.7833 -0.8870 H 1 UNK 0.0625 17 H5 -4.1049 3.0705 1.2258 H 1 UNK 0.0814 @BOND 1 1 2 2 2 2 10 1 3 8 7 ar 4 8 9 ar 5 7 6 ar 6 10 9 ar 7 10 11 ar 8 9 4 ar 9 6 5 ar 10 11 3 ar 11 4 5 ar 12 4 3 ar 13 2 12 1 14 3 13 1 15 6 14 1 16 7 15 1 17 8 16 1 18 11 17 1 @MOLECULE FDBF03766 14 14 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 0.1557 3 F -2.5440 -0.8750 1.3710 F 1 UNK -0.2047 4 C1 -2.3750 -1.2010 0.0810 C.ar 1 UNK 0.1363 5 C2 -2.6960 -0.2840 -0.9200 C.ar 1 UNK 0.0844 6 C3 -2.5190 -0.6250 -2.2610 C.ar 1 UNK 0.1363 7 F1 -2.8240 0.2480 -3.2310 F 1 UNK -0.2047 8 C4 -2.0220 -1.8830 -2.6010 C.ar 1 UNK -0.0256 9 C5 -1.7010 -2.8000 -1.6010 C.ar 1 UNK -0.0563 10 C6 -1.8770 -2.4590 -0.2590 C.ar 1 UNK -0.0256 11 H -2.6946 1.7346 0.0298 H 1 UNK 0.1083 12 H1 -1.8918 -2.1352 -3.5932 H 1 UNK 0.0646 13 H2 -1.3333 -3.7308 -1.8530 H 1 UNK 0.0619 14 H3 -1.6388 -3.1373 0.4815 H 1 UNK 0.0646 @BOND 1 7 6 1 2 8 6 ar 3 8 9 ar 4 6 5 ar 5 9 10 ar 6 1 2 2 7 5 2 1 8 5 4 ar 9 10 4 ar 10 4 3 1 11 2 11 1 12 8 12 1 13 9 13 1 14 10 14 1 @MOLECULE FDBF03767 20 20 0 0 0 SMALL GASTEIGER @ATOM 1 S 0.1150 -3.7520 1.0390 S.O2 1 UNK 0.0403 2 O 0.2000 -4.9030 1.9200 O.2 1 UNK -0.1555 3 O1 0.8650 -3.7160 -0.2000 O.2 1 UNK -0.1555 4 N -1.5480 -3.4000 0.7630 N.pl3 1 UNK -0.2181 5 F -2.5440 -0.8750 1.3710 F 1 UNK -0.2034 6 C -2.3750 -1.2010 0.0810 C.ar 1 UNK 0.1483 7 C1 -2.6960 -0.2840 -0.9200 C.ar 1 UNK 0.0107 8 C2 -2.5190 -0.6250 -2.2610 C.ar 1 UNK 0.1262 9 F1 -2.8240 0.2480 -3.2310 F 1 UNK -0.2054 10 C3 -2.0220 -1.8830 -2.6010 C.ar 1 UNK -0.0245 11 C4 -1.7010 -2.8000 -1.6010 C.ar 1 UNK -0.0338 12 C5 -1.8770 -2.4590 -0.2590 C.ar 1 UNK 0.0829 13 C6 0.5810 -2.3310 2.0010 C.3 1 UNK 0.0736 14 H -2.2524 -3.8356 1.2953 H 1 UNK 0.1734 15 H1 -3.0644 0.6466 -0.6685 H 1 UNK 0.0675 16 H2 -1.8918 -2.1352 -3.5932 H 1 UNK 0.0647 17 H3 -1.3333 -3.7308 -1.8530 H 1 UNK 0.0638 18 H4 0.5327 -1.4546 1.3891 H 1 UNK 0.0482 19 H5 1.5795 -2.4579 2.3641 H 1 UNK 0.0482 20 H6 -0.0888 -2.2254 2.8288 H 1 UNK 0.0482 @BOND 1 9 8 1 2 10 8 ar 3 10 11 ar 4 8 7 ar 5 11 12 ar 6 7 6 ar 7 12 6 ar 8 12 4 1 9 3 1 2 10 6 5 1 11 4 1 1 12 1 2 2 13 1 13 1 14 4 14 1 15 7 15 1 16 10 16 1 17 11 17 1 18 13 18 1 19 13 19 1 20 13 20 1 @MOLECULE FDBF03768 15 16 0 0 0 SMALL GASTEIGER @ATOM 1 N -2.0940 3.6580 1.6920 N.ar 1 UNK -0.3458 2 C -0.8750 3.2050 1.2630 C.ar 1 UNK 0.1381 3 N1 0.3140 3.6940 1.6630 N.ar 1 UNK -0.2375 4 C1 1.3640 3.0670 1.0850 C.ar 1 UNK 0.0299 5 C2 1.2880 2.0250 0.1700 C.ar 1 UNK -0.0429 6 C3 0.0320 1.5560 -0.2100 C.ar 1 UNK -0.0496 7 C4 -1.0960 2.1700 0.3590 C.ar 1 UNK 0.0186 8 C5 -2.5030 2.0100 0.2540 C.ar 1 UNK -0.0351 9 C6 -3.0910 2.9390 1.0850 C.ar 1 UNK 0.0041 10 H -2.2331 4.3882 2.3375 H 1 UNK 0.1668 11 H1 2.3074 3.3925 1.3479 H 1 UNK 0.0830 12 H2 2.1460 1.6057 -0.2213 H 1 UNK 0.0633 13 H3 -0.0662 0.7833 -0.8870 H 1 UNK 0.0625 14 H4 -2.9959 1.3227 -0.3373 H 1 UNK 0.0639 15 H5 -4.1049 3.0705 1.2258 H 1 UNK 0.0807 @BOND 1 1 2 ar 2 1 9 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 9 ar 11 1 10 1 12 4 11 1 13 5 12 1 14 6 13 1 15 8 14 1 16 9 15 1 @MOLECULE FDBF03769 22 23 0 0 0 SMALL GASTEIGER @ATOM 1 N -3.3850 -0.4780 -1.1310 N.ar 1 UNK -0.2323 2 C -3.3780 0.8310 -0.8280 C.ar 1 UNK 0.1269 3 N1 -4.1220 1.4680 0.0850 N.ar 1 UNK -0.2369 4 C1 -4.9680 0.6690 0.7630 C.ar 1 UNK 0.0494 5 C2 -5.0790 -0.7020 0.5520 C.ar 1 UNK 0.0214 6 C3 -4.2420 -1.2470 -0.4350 C.ar 1 UNK 0.0747 7 C4 -4.3250 -2.6160 -0.6750 C.ar 1 UNK -0.0356 8 C5 -5.2090 -3.4310 0.0380 C.ar 1 UNK -0.0597 9 C6 -6.0330 -2.8800 1.0130 C.ar 1 UNK -0.0610 10 C7 -5.9710 -1.5150 1.2730 C.ar 1 UNK -0.0509 11 C8 -5.8030 1.3720 1.7850 C.3 1 UNK -0.0217 12 C9 -2.4190 1.6820 -1.6090 C.3 1 UNK -0.0046 13 H -3.7198 -3.0389 -1.3961 H 1 UNK 0.0639 14 H1 -5.2501 -4.4431 -0.1596 H 1 UNK 0.0618 15 H2 -6.6864 -3.4799 1.5404 H 1 UNK 0.0618 16 H3 -6.5797 -1.0991 1.9951 H 1 UNK 0.0625 17 H4 -5.5628 2.4147 1.7859 H 1 UNK 0.0293 18 H5 -5.6050 0.9596 2.7523 H 1 UNK 0.0293 19 H6 -6.8387 1.2448 1.5482 H 1 UNK 0.0293 20 H7 -1.8827 1.0696 -2.3034 H 1 UNK 0.0308 21 H8 -1.7286 2.1490 -0.9380 H 1 UNK 0.0308 22 H9 -2.9622 2.4340 -2.1422 H 1 UNK 0.0308 @BOND 1 12 2 1 2 1 2 ar 3 1 6 ar 4 2 3 ar 5 7 6 ar 6 7 8 ar 7 6 5 ar 8 8 9 ar 9 3 4 ar 10 5 4 ar 11 5 10 ar 12 4 11 1 13 9 10 ar 14 7 13 1 15 8 14 1 16 9 15 1 17 10 16 1 18 11 17 1 19 11 18 1 20 11 19 1 21 12 20 1 22 12 21 1 23 12 22 1 @MOLECULE FDBF03770 19 20 0 0 0 SMALL GASTEIGER @ATOM 1 N -3.3850 -0.4780 -1.1310 N.ar 1 UNK -0.2354 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 -0.2400 4 C1 -4.9680 0.6690 0.7630 C.ar 1 UNK 0.0491 5 C2 -5.0790 -0.7020 0.5520 C.ar 1 UNK 0.0214 6 C3 -4.2420 -1.2470 -0.4350 C.ar 1 UNK 0.0744 7 C4 -4.3250 -2.6160 -0.6750 C.ar 1 UNK -0.0356 8 C5 -5.2090 -3.4310 0.0380 C.ar 1 UNK -0.0597 9 C6 -6.0330 -2.8800 1.0130 C.ar 1 UNK -0.0610 10 C7 -5.9710 -1.5150 1.2730 C.ar 1 UNK -0.0509 11 C8 -5.8030 1.3720 1.7850 C.3 1 UNK -0.0217 12 H -2.7190 1.4168 -1.3642 H 1 UNK 0.1047 13 H1 -3.7198 -3.0389 -1.3961 H 1 UNK 0.0639 14 H2 -5.2501 -4.4431 -0.1596 H 1 UNK 0.0618 15 H3 -6.6864 -3.4799 1.5404 H 1 UNK 0.0618 16 H4 -6.5797 -1.0991 1.9951 H 1 UNK 0.0625 17 H5 -5.5628 2.4147 1.7859 H 1 UNK 0.0293 18 H6 -5.6050 0.9596 2.7523 H 1 UNK 0.0293 19 H7 -6.8387 1.2448 1.5482 H 1 UNK 0.0293 @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 5 10 ar 9 6 7 ar 10 7 8 ar 11 8 9 ar 12 9 10 ar 13 2 12 1 14 7 13 1 15 8 14 1 16 9 15 1 17 10 16 1 18 11 17 1 19 11 18 1 20 11 19 1 @MOLECULE FDBF03771 25 25 0 0 0 SMALL GASTEIGER @ATOM 1 C 9.0270 -4.2260 -1.0360 C.3 1 UNK -0.0613 2 C1 9.8360 -3.7730 0.2020 C.3 1 UNK -0.0305 3 C2 11.2850 -4.2510 0.1560 C.ar 1 UNK -0.0474 4 C3 11.9470 -4.4330 -1.0610 C.ar 1 UNK -0.0551 5 C4 13.2590 -4.9130 -1.0770 C.ar 1 UNK -0.0197 6 C5 13.9300 -5.1860 0.1200 C.ar 1 UNK 0.1205 7 C6 13.2770 -4.9730 1.3360 C.ar 1 UNK -0.0197 8 C7 11.9590 -4.5140 1.3540 C.ar 1 UNK -0.0551 9 O 15.2410 -5.6670 0.1190 O.3 1 UNK -0.4922 10 C8 15.8440 -5.7890 -1.1740 C.3 1 UNK 0.0868 11 C9 17.2550 -6.3870 -1.0260 C.3 1 UNK -0.0307 12 H 8.0221 -3.8672 -0.9562 H 1 UNK 0.0233 13 H1 9.0212 -5.2948 -1.0867 H 1 UNK 0.0233 14 H2 9.4781 -3.8294 -1.9215 H 1 UNK 0.0233 15 H3 9.3710 -4.1693 1.0804 H 1 UNK 0.0311 16 H4 9.8452 -2.7031 0.2125 H 1 UNK 0.0311 17 H5 11.4670 -4.2129 -1.9477 H 1 UNK 0.0621 18 H6 13.7368 -5.0674 -1.9786 H 1 UNK 0.0654 19 H7 13.7704 -5.1555 2.2238 H 1 UNK 0.0654 20 H8 11.4788 -4.3677 2.2557 H 1 UNK 0.0621 21 H9 15.2468 -6.4310 -1.7873 H 1 UNK 0.0694 22 H10 15.9112 -4.8231 -1.6295 H 1 UNK 0.0694 23 H11 17.1871 -7.3528 -0.5704 H 1 UNK 0.0262 24 H12 17.8521 -5.7447 -0.4130 H 1 UNK 0.0262 25 H13 17.7064 -6.4791 -1.9917 H 1 UNK 0.0262 @BOND 1 10 11 1 2 10 9 1 3 5 4 ar 4 5 6 ar 5 4 3 ar 6 1 2 1 7 9 6 1 8 6 7 ar 9 3 2 1 10 3 8 ar 11 7 8 ar 12 1 12 1 13 1 13 1 14 1 14 1 15 2 15 1 16 2 16 1 17 4 17 1 18 5 18 1 19 7 19 1 20 8 20 1 21 10 21 1 22 10 22 1 23 11 23 1 24 11 24 1 25 11 25 1 @MOLECULE FDBF03774 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C 19.1830 -10.0730 1.6660 C.3 1 UNK 0.0793 2 O 20.3630 -10.2730 2.3960 O.3 1 UNK -0.3720 3 C1 19.4210 -11.2770 2.6710 C.3 1 UNK 0.0740 4 C2 18.1080 -9.1280 2.2340 C.3 1 UNK -0.0365 5 H 18.9838 -9.8777 0.6330 H 1 UNK 0.0616 6 H1 19.5618 -12.2733 2.3070 H 1 UNK 0.0586 7 H2 18.9379 -11.6790 3.5369 H 1 UNK 0.0586 8 H3 18.1289 -9.1656 3.3031 H 1 UNK 0.0255 9 H4 17.1438 -9.4339 1.8852 H 1 UNK 0.0255 10 H5 18.3043 -8.1278 1.9084 H 1 UNK 0.0255 @BOND 1 1 2 1 2 1 3 1 3 1 4 1 4 2 3 1 5 1 5 1 6 3 6 1 7 3 7 1 8 4 8 1 9 4 9 1 10 4 10 1 @MOLECULE FDBF03775 22 22 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.5640 0.9790 -0.2770 C.3 1 UNK -0.0613 2 O 4.6380 -0.1940 -0.8010 O.2 1 UNK -0.2792 3 C1 4.7400 0.3910 0.2730 C.2 1 UNK 0.2041 4 N 3.7350 1.1260 0.9240 N.am 1 UNK -0.2881 5 C2 -0.1970 1.8140 -0.3330 C.ar 1 UNK -0.0475 6 C3 0.6640 1.0510 -1.1220 C.ar 1 UNK -0.0568 7 C4 1.9740 0.8210 -0.7030 C.ar 1 UNK -0.0402 8 C5 2.4240 1.3550 0.5040 C.ar 1 UNK 0.0332 9 C6 1.5630 2.1180 1.2930 C.ar 1 UNK -0.0402 10 C7 0.2530 2.3480 0.8740 C.ar 1 UNK -0.0568 11 C8 -1.5980 2.0600 -0.7810 C.3 1 UNK -0.0305 12 H -3.5534 1.1961 -0.6216 H 1 UNK 0.0233 13 H1 -2.5544 0.9628 0.7928 H 1 UNK 0.0233 14 H2 -2.2576 0.0244 -0.6509 H 1 UNK 0.0233 15 H3 5.6560 0.3377 0.7454 H 1 UNK 0.1255 16 H4 3.9875 1.5306 1.7853 H 1 UNK 0.1545 17 H5 0.3314 0.6567 -2.0159 H 1 UNK 0.0621 18 H6 2.6105 0.2555 -1.2862 H 1 UNK 0.0636 19 H7 1.8956 2.5123 2.1869 H 1 UNK 0.0636 20 H8 -0.3835 2.9135 1.4572 H 1 UNK 0.0621 21 H9 -1.6211 2.0717 -1.8507 H 1 UNK 0.0311 22 H10 -1.9134 2.9986 -0.3754 H 1 UNK 0.0311 @BOND 1 6 7 ar 2 6 5 ar 3 2 3 2 4 11 5 1 5 11 1 1 6 7 8 ar 7 5 10 ar 8 3 4 am 9 8 4 1 10 8 9 ar 11 10 9 ar 12 1 12 1 13 1 13 1 14 1 14 1 15 3 15 1 16 4 16 1 17 6 17 1 18 7 18 1 19 9 19 1 20 10 20 1 21 11 21 1 22 11 22 1 @MOLECULE FDBF03776 22 22 0 0 0 SMALL GASTEIGER @ATOM 1 O 4.6380 -0.1940 -0.8010 O.2 1 UNK -0.2758 2 C 4.7400 0.3910 0.2730 C.2 1 UNK 0.2141 3 N 3.7350 1.1260 0.9240 N.am 1 UNK -0.2857 4 C1 6.0300 0.3930 1.0820 C.3 1 UNK 0.0125 5 C2 -0.1970 1.8140 -0.3330 C.ar 1 UNK -0.0503 6 C3 0.6640 1.0510 -1.1220 C.ar 1 UNK -0.0571 7 C4 1.9740 0.8210 -0.7030 C.ar 1 UNK -0.0402 8 C5 2.4240 1.3550 0.5040 C.ar 1 UNK 0.0334 9 C6 1.5630 2.1180 1.2930 C.ar 1 UNK -0.0402 10 C7 0.2530 2.3480 0.8740 C.ar 1 UNK -0.0571 11 C8 -1.5980 2.0600 -0.7810 C.3 1 UNK -0.0397 12 H 3.9875 1.5306 1.7853 H 1 UNK 0.1548 13 H1 6.7765 -0.1725 0.5644 H 1 UNK 0.0323 14 H2 5.8504 -0.0468 2.0408 H 1 UNK 0.0323 15 H3 6.3696 1.3997 1.2093 H 1 UNK 0.0323 16 H4 0.3314 0.6567 -2.0159 H 1 UNK 0.0621 17 H5 2.6105 0.2555 -1.2862 H 1 UNK 0.0636 18 H6 1.8956 2.5123 2.1869 H 1 UNK 0.0636 19 H7 -0.3835 2.9135 1.4572 H 1 UNK 0.0621 20 H8 -1.7618 1.5767 -1.7215 H 1 UNK 0.0278 21 H9 -1.7586 3.1124 -0.8881 H 1 UNK 0.0278 22 H10 -2.2788 1.6674 -0.0549 H 1 UNK 0.0278 @BOND 1 6 7 ar 2 6 5 ar 3 1 2 2 4 11 5 1 5 7 8 ar 6 5 10 ar 7 2 3 am 8 2 4 1 9 8 3 1 10 8 9 ar 11 10 9 ar 12 3 12 1 13 4 13 1 14 4 14 1 15 4 15 1 16 6 16 1 17 7 17 1 18 9 18 1 19 10 19 1 20 11 20 1 21 11 21 1 22 11 22 1 @MOLECULE FDBF03777 25 25 0 0 0 SMALL GASTEIGER @ATOM 1 C -7.2200 -0.6040 -0.2070 C.ar 1 UNK -0.0141 2 C1 -7.4600 -1.7480 -0.9690 C.ar 1 UNK -0.0559 3 C2 -8.3380 -2.7250 -0.5030 C.ar 1 UNK -0.0614 4 C3 -8.9780 -2.5590 0.7260 C.ar 1 UNK -0.0617 5 C4 -8.7390 -1.4160 1.4880 C.ar 1 UNK -0.0614 6 C5 -7.8600 -0.4380 1.0210 C.ar 1 UNK -0.0559 7 C6 -2.5640 0.9790 -0.2770 C.3 1 UNK -0.0448 8 N -3.9260 1.2170 -0.7430 N.4 1 UNK 0.2269 9 C7 -6.2670 0.4560 -0.7140 C.3 1 UNK 0.1197 10 O -6.7150 1.7240 -0.2340 O.3 1 UNK -0.3819 11 C8 -4.8310 0.1890 -0.2480 C.3 1 UNK -0.0030 12 H -6.9872 -1.8708 -1.8781 H 1 UNK 0.0621 13 H1 -8.5148 -3.5711 -1.0668 H 1 UNK 0.0618 14 H2 -9.6283 -3.2823 1.0709 H 1 UNK 0.0618 15 H3 -9.2120 -1.2934 2.3970 H 1 UNK 0.0618 16 H4 -7.6834 0.4084 1.5845 H 1 UNK 0.0621 17 H5 -1.9193 1.7457 -0.6530 H 1 UNK 0.0777 18 H6 -2.2280 0.0261 -0.6291 H 1 UNK 0.0777 19 H7 -2.5459 0.9906 0.7928 H 1 UNK 0.0777 20 H8 -3.9364 1.2083 -1.7629 H 1 UNK 0.2012 21 H9 -4.2374 2.1225 -0.3915 H 1 UNK 0.2012 22 H10 -6.2593 0.4415 -1.7839 H 1 UNK 0.0698 23 H11 -6.7161 1.7205 0.7360 H 1 UNK 0.2105 24 H12 -4.8047 0.1842 0.8217 H 1 UNK 0.0843 25 H13 -4.5165 -0.7585 -0.6331 H 1 UNK 0.0843 @BOND 1 2 3 ar 2 2 1 ar 3 8 7 1 4 8 11 1 5 9 11 1 6 9 10 1 7 9 1 1 8 3 4 ar 9 1 6 ar 10 4 5 ar 11 6 5 ar 12 2 12 1 13 3 13 1 14 4 14 1 15 5 15 1 16 6 16 1 17 7 17 1 18 7 18 1 19 7 19 1 20 8 20 1 21 8 21 1 22 9 22 1 23 10 23 1 24 11 24 1 25 11 25 1 @MOLECULE FDBF03779 25 25 0 0 0 SMALL GASTEIGER @ATOM 1 C 6.0300 0.3930 1.0820 C.3 1 UNK 0.0125 2 C1 -2.5640 0.9790 -0.2770 C.3 1 UNK -0.0613 3 O 4.6380 -0.1940 -0.8010 O.2 1 UNK -0.2758 4 C2 4.7400 0.3910 0.2730 C.2 1 UNK 0.2141 5 N 3.7350 1.1260 0.9240 N.am 1 UNK -0.2857 6 C3 -0.1970 1.8140 -0.3330 C.ar 1 UNK -0.0475 7 C4 0.6640 1.0510 -1.1220 C.ar 1 UNK -0.0568 8 C5 1.9740 0.8210 -0.7030 C.ar 1 UNK -0.0402 9 C6 2.4240 1.3550 0.5040 C.ar 1 UNK 0.0334 10 C7 1.5630 2.1180 1.2930 C.ar 1 UNK -0.0402 11 C8 0.2530 2.3480 0.8740 C.ar 1 UNK -0.0568 12 C9 -1.5980 2.0600 -0.7810 C.3 1 UNK -0.0305 13 H 6.7765 -0.1725 0.5644 H 1 UNK 0.0323 14 H1 5.8504 -0.0468 2.0408 H 1 UNK 0.0323 15 H2 6.3696 1.3997 1.2093 H 1 UNK 0.0323 16 H3 -3.5534 1.1961 -0.6216 H 1 UNK 0.0233 17 H4 -2.5544 0.9628 0.7928 H 1 UNK 0.0233 18 H5 -2.2576 0.0244 -0.6509 H 1 UNK 0.0233 19 H6 3.9875 1.5306 1.7853 H 1 UNK 0.1548 20 H7 0.3314 0.6567 -2.0159 H 1 UNK 0.0621 21 H8 2.6105 0.2555 -1.2862 H 1 UNK 0.0636 22 H9 1.8956 2.5123 2.1869 H 1 UNK 0.0636 23 H10 -0.3835 2.9135 1.4572 H 1 UNK 0.0621 24 H11 -1.6211 2.0717 -1.8507 H 1 UNK 0.0311 25 H12 -1.9134 2.9986 -0.3754 H 1 UNK 0.0311 @BOND 1 7 8 ar 2 7 6 ar 3 3 4 2 4 12 6 1 5 12 2 1 6 8 9 ar 7 6 11 ar 8 4 5 am 9 4 1 1 10 9 5 1 11 9 10 ar 12 11 10 ar 13 1 13 1 14 1 14 1 15 1 15 1 16 2 16 1 17 2 17 1 18 2 18 1 19 5 19 1 20 7 20 1 21 8 21 1 22 10 22 1 23 11 23 1 24 12 24 1 25 12 25 1 @MOLECULE FDBF03781 28 28 0 0 0 SMALL GASTEIGER @ATOM 1 O -3.8390 -1.1860 1.2330 O.2 1 UNK -0.2793 2 C -3.8760 -0.2700 0.4070 C.2 1 UNK 0.2027 3 N -2.7860 0.5390 0.0850 N.am 1 UNK -0.2987 4 C1 -1.5250 0.3790 0.8140 C.3 1 UNK 0.0575 5 C2 -0.3480 0.2330 -0.1540 C.3 1 UNK -0.0041 6 C3 -0.2790 1.3940 -1.1690 C.3 1 UNK 0.0021 7 C4 -1.6400 1.5220 -1.8770 C.3 1 UNK -0.0294 8 C5 -2.8070 1.6340 -0.8940 C.3 1 UNK 0.0151 9 C6 0.1440 2.7330 -0.5510 C.3 1 UNK -0.0572 10 N1 0.8910 0.1120 0.5830 N.4 1 UNK 0.2283 11 C7 0.9340 0.6170 1.9530 C.3 1 UNK -0.0445 12 H -4.7701 -0.0910 -0.0763 H 1 UNK 0.1253 13 H1 -1.3660 1.2383 1.4314 H 1 UNK 0.0520 14 H2 -1.5865 -0.5057 1.4126 H 1 UNK 0.0520 15 H3 -0.5029 -0.6612 -0.7209 H 1 UNK 0.0869 16 H4 0.4887 1.1544 -1.8748 H 1 UNK 0.0354 17 H5 -1.7900 0.6578 -2.4898 H 1 UNK 0.0285 18 H6 -1.6193 2.4198 -2.4587 H 1 UNK 0.0285 19 H7 -3.7270 1.5968 -1.4392 H 1 UNK 0.0464 20 H8 -2.7172 2.5607 -0.3667 H 1 UNK 0.0464 21 H9 -0.5838 3.0381 0.1716 H 1 UNK 0.0234 22 H10 0.2157 3.4738 -1.3197 H 1 UNK 0.0234 23 H11 1.0951 2.6210 -0.0738 H 1 UNK 0.0234 24 H12 1.6067 0.6110 0.0546 H 1 UNK 0.2014 25 H13 1.0283 -0.8939 0.6811 H 1 UNK 0.2014 26 H14 0.7968 1.6781 1.9464 H 1 UNK 0.0777 27 H15 1.8822 0.3826 2.3899 H 1 UNK 0.0777 28 H16 0.1545 0.1601 2.5262 H 1 UNK 0.0777 @BOND 1 7 6 1 2 7 8 1 3 6 9 1 4 6 5 1 5 8 3 1 6 5 10 1 7 5 4 1 8 3 2 am 9 3 4 1 10 2 1 2 11 10 11 1 12 2 12 1 13 4 13 1 14 4 14 1 15 5 15 1 16 6 16 1 17 7 17 1 18 7 18 1 19 8 19 1 20 8 20 1 21 9 21 1 22 9 22 1 23 9 23 1 24 10 24 1 25 10 25 1 26 11 26 1 27 11 27 1 28 11 28 1 @MOLECULE FDBF03782 19 20 0 0 0 SMALL GASTEIGER @ATOM 1 N 0.8910 0.1120 0.5830 N.pl3 1 UNK -0.3315 2 C 0.9340 0.6170 1.9530 C.3 1 UNK -0.0011 3 N1 1.8730 -1.4590 -0.9230 N.ar 1 UNK -0.2202 4 C1 2.0180 -0.4840 0.0100 C.ar 1 UNK 0.1310 5 C2 3.3080 -0.0920 0.3820 C.ar 1 UNK 0.0583 6 C3 4.3680 -0.7400 -0.2410 C.ar 1 UNK 0.1431 7 N2 5.5330 -0.2180 0.2550 N.ar 1 UNK -0.3457 8 C4 5.2420 0.7500 1.1820 C.ar 1 UNK 0.0042 9 C5 3.8710 0.8500 1.2820 C.ar 1 UNK -0.0318 10 N3 4.2820 -1.7090 -1.1690 N.ar 1 UNK -0.2178 11 C6 2.9950 -2.0020 -1.4460 C.ar 1 UNK 0.1204 12 H 0.0614 0.1921 0.0590 H 1 UNK 0.1471 13 H1 1.9065 0.4466 2.3656 H 1 UNK 0.0426 14 H2 0.2016 0.1078 2.5440 H 1 UNK 0.0426 15 H3 0.7254 1.6665 1.9530 H 1 UNK 0.0426 16 H4 6.4391 -0.4948 -0.0125 H 1 UNK 0.1668 17 H5 5.9301 1.3068 1.7125 H 1 UNK 0.0807 18 H6 3.3492 1.4924 1.8986 H 1 UNK 0.0640 19 H7 2.8469 -2.7399 -2.1521 H 1 UNK 0.1048 @BOND 1 11 10 ar 2 11 3 ar 3 10 6 ar 4 3 4 ar 5 6 7 ar 6 6 5 ar 7 4 5 ar 8 4 1 1 9 7 8 ar 10 5 9 ar 11 1 2 1 12 8 9 ar 13 1 12 1 14 2 13 1 15 2 14 1 16 2 15 1 17 7 16 1 18 8 17 1 19 9 18 1 20 11 19 1 @MOLECULE FDBF03783 26 26 0 0 0 SMALL GASTEIGER @ATOM 1 O -3.8390 -1.1860 1.2330 O.2 1 UNK -0.2745 2 C -3.8760 -0.2700 0.4070 C.2 1 UNK 0.2294 3 N -2.7860 0.5390 0.0850 N.am 1 UNK -0.3006 4 C1 -1.5250 0.3790 0.8140 C.3 1 UNK 0.0149 5 C2 -0.3480 0.2330 -0.1540 C.3 1 UNK -0.0345 6 C3 -0.2790 1.3940 -1.1690 C.3 1 UNK -0.0410 7 C4 -1.6400 1.5220 -1.8770 C.3 1 UNK -0.0345 8 C5 -2.8070 1.6340 -0.8940 C.3 1 UNK 0.0149 9 C6 0.1440 2.7330 -0.5510 C.3 1 UNK -0.0623 10 C7 -5.1670 0.0130 -0.3200 C.3 1 UNK 0.1112 11 N1 -7.0090 -1.6820 0.4470 N.1 1 UNK -0.1961 12 C8 -6.1860 -0.9350 0.1130 C.1 1 UNK 0.0719 13 H -1.3660 1.2383 1.4314 H 1 UNK 0.0464 14 H1 -1.5865 -0.5057 1.4126 H 1 UNK 0.0464 15 H2 0.5612 0.2139 0.4098 H 1 UNK 0.0283 16 H3 -0.4855 -0.6750 -0.7031 H 1 UNK 0.0283 17 H4 0.4887 1.1544 -1.8748 H 1 UNK 0.0299 18 H5 -1.7900 0.6578 -2.4898 H 1 UNK 0.0283 19 H6 -1.6193 2.4198 -2.4587 H 1 UNK 0.0283 20 H7 -3.7270 1.5968 -1.4392 H 1 UNK 0.0464 21 H8 -2.7172 2.5607 -0.3667 H 1 UNK 0.0464 22 H9 -0.5838 3.0381 0.1716 H 1 UNK 0.0232 23 H10 0.2157 3.4738 -1.3197 H 1 UNK 0.0232 24 H11 1.0951 2.6210 -0.0738 H 1 UNK 0.0232 25 H12 -5.4897 1.0091 -0.0994 H 1 UNK 0.0513 26 H13 -5.0121 -0.0864 -1.3741 H 1 UNK 0.0513 @BOND 1 7 6 1 2 7 8 1 3 6 9 1 4 6 5 1 5 8 3 1 6 10 12 1 7 10 2 1 8 5 4 1 9 3 2 am 10 3 4 1 11 12 11 3 12 2 1 2 13 4 13 1 14 4 14 1 15 5 15 1 16 5 16 1 17 6 17 1 18 7 18 1 19 7 19 1 20 8 20 1 21 8 21 1 22 9 22 1 23 9 23 1 24 9 24 1 25 10 25 1 26 10 26 1 @MOLECULE FDBF03784 22 22 0 0 0 SMALL GASTEIGER @ATOM 1 O -3.8390 -1.1860 1.2330 O.2 1 UNK -0.2793 2 C -3.8760 -0.2700 0.4070 C.2 1 UNK 0.2025 3 N -2.7860 0.5390 0.0850 N.am 1 UNK -0.3040 4 C1 -1.5250 0.3790 0.8140 C.3 1 UNK 0.0147 5 C2 -0.3480 0.2330 -0.1540 C.3 1 UNK -0.0345 6 C3 -0.2790 1.3940 -1.1690 C.3 1 UNK -0.0410 7 C4 -1.6400 1.5220 -1.8770 C.3 1 UNK -0.0345 8 C5 -2.8070 1.6340 -0.8940 C.3 1 UNK 0.0147 9 C6 0.1440 2.7330 -0.5510 C.3 1 UNK -0.0623 10 H -4.7701 -0.0910 -0.0763 H 1 UNK 0.1253 11 H1 -1.5840 -0.4954 1.4279 H 1 UNK 0.0464 12 H2 -1.3660 1.2490 1.4162 H 1 UNK 0.0464 13 H3 -0.4548 -0.6870 -0.6898 H 1 UNK 0.0283 14 H4 0.5538 0.2465 0.4217 H 1 UNK 0.0283 15 H5 0.4887 1.1544 -1.8748 H 1 UNK 0.0299 16 H6 -1.7900 0.6578 -2.4898 H 1 UNK 0.0283 17 H7 -1.6193 2.4198 -2.4587 H 1 UNK 0.0283 18 H8 -2.7375 2.5671 -0.3750 H 1 UNK 0.0464 19 H9 -3.7214 1.5759 -1.4467 H 1 UNK 0.0464 20 H10 -0.5838 3.0381 0.1716 H 1 UNK 0.0232 21 H11 0.2157 3.4738 -1.3197 H 1 UNK 0.0232 22 H12 1.0951 2.6210 -0.0738 H 1 UNK 0.0232 @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 7 1 8 6 9 1 9 7 8 1 10 2 10 1 11 4 11 1 12 4 12 1 13 5 13 1 14 5 14 1 15 6 15 1 16 7 16 1 17 7 17 1 18 8 18 1 19 8 19 1 20 9 20 1 21 9 21 1 22 9 22 1 @MOLECULE FDBF03785 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 F -1.2170 0.0170 -2.4430 F 1 UNK -0.2054 2 C -1.5150 0.7170 -1.3400 C.ar 1 UNK 0.1269 3 C1 -0.5450 1.0210 -0.3990 C.ar 1 UNK -0.0262 4 C2 -0.8490 1.7430 0.7440 C.ar 1 UNK -0.0556 5 C3 -2.1590 2.1750 0.9500 C.ar 1 UNK -0.0200 6 C4 -3.1470 1.8770 0.0120 C.ar 1 UNK 0.1196 7 C5 -2.8250 1.1480 -1.1330 C.ar 1 UNK 0.0150 8 O -4.4260 2.2980 0.2140 O.3 1 UNK -0.5067 9 H 0.4247 0.7030 -0.5525 H 1 UNK 0.0646 10 H1 -0.1139 1.9588 1.4355 H 1 UNK 0.0620 11 H2 -2.3972 2.7151 1.7965 H 1 UNK 0.0654 12 H3 -3.5564 0.9276 -1.8270 H 1 UNK 0.0683 13 H4 -5.0901 2.0980 -0.4160 H 1 UNK 0.2921 @BOND 1 1 2 1 2 2 7 ar 3 2 3 ar 4 7 6 ar 5 3 4 ar 6 6 8 1 7 6 5 ar 8 4 5 ar 9 3 9 1 10 4 10 1 11 5 11 1 12 7 12 1 13 8 13 1 @MOLECULE FDBF03786 18 18 0 0 0 SMALL GASTEIGER @ATOM 1 F -1.2170 0.0170 -2.4430 F 1 UNK -0.2035 2 C -1.5150 0.7170 -1.3400 C.ar 1 UNK 0.1445 3 C1 -0.5450 1.0210 -0.3990 C.ar 1 UNK 0.0702 4 C2 -0.8490 1.7430 0.7440 C.ar 1 UNK -0.0376 5 C3 -2.1590 2.1750 0.9500 C.ar 1 UNK -0.0598 6 C4 -3.1470 1.8770 0.0120 C.ar 1 UNK -0.0589 7 C5 -2.8250 1.1480 -1.1330 C.ar 1 UNK -0.0246 8 O 1.8910 1.3940 1.2890 O.2 1 UNK -0.2527 9 C6 1.9000 0.7870 0.2230 C.2 1 UNK 0.3014 10 N 3.0460 0.1850 -0.3520 N.am 1 UNK -0.3131 11 N1 0.7850 0.5840 -0.6050 N.am 1 UNK -0.2671 12 H -0.1139 1.9588 1.4355 H 1 UNK 0.0637 13 H1 -2.3972 2.7151 1.7965 H 1 UNK 0.0618 14 H2 -4.1165 2.1958 0.1649 H 1 UNK 0.0618 15 H3 -3.5564 0.9276 -1.8270 H 1 UNK 0.0647 16 H4 2.9746 -0.2865 -1.2133 H 1 UNK 0.1465 17 H5 3.9139 0.2381 0.1096 H 1 UNK 0.1465 18 H6 0.9485 0.0745 -1.4314 H 1 UNK 0.1565 @BOND 1 1 2 1 2 2 7 ar 3 2 3 ar 4 7 6 ar 5 11 3 1 6 11 9 am 7 3 4 ar 8 10 9 am 9 6 5 ar 10 9 8 2 11 4 5 ar 12 4 12 1 13 5 13 1 14 6 14 1 15 7 15 1 16 10 16 1 17 10 17 1 18 11 18 1 @MOLECULE FDBF03787 22 23 0 0 0 SMALL GASTEIGER @ATOM 1 F -1.2170 0.0170 -2.4430 F 1 UNK -0.2054 2 C -1.5150 0.7170 -1.3400 C.ar 1 UNK 0.1269 3 C1 -0.5450 1.0210 -0.3990 C.ar 1 UNK -0.0262 4 C2 -0.8490 1.7430 0.7440 C.ar 1 UNK -0.0556 5 C3 -2.1590 2.1750 0.9500 C.ar 1 UNK -0.0192 6 C4 -3.1470 1.8770 0.0120 C.ar 1 UNK 0.1312 7 C5 -2.8250 1.1480 -1.1330 C.ar 1 UNK 0.0159 8 O -4.4260 2.2980 0.2140 O.3 1 UNK -0.4558 9 N -7.4900 -0.4220 -0.4810 N.ar 1 UNK -0.2630 10 C6 -6.3760 -0.7640 0.2050 C.ar 1 UNK 0.0310 11 C7 -5.3270 0.1050 0.4620 C.ar 1 UNK -0.0012 12 C8 -5.4460 1.3910 -0.0180 C.ar 1 UNK 0.1313 13 C9 -6.5590 1.7960 -0.7240 C.ar 1 UNK -0.0012 14 C10 -7.5520 0.8520 -0.9290 C.ar 1 UNK 0.0310 15 H 0.4247 0.7030 -0.5525 H 1 UNK 0.0646 16 H1 -0.1139 1.9588 1.4355 H 1 UNK 0.0620 17 H2 -2.3972 2.7151 1.7965 H 1 UNK 0.0654 18 H3 -3.5564 0.9276 -1.8270 H 1 UNK 0.0683 19 H4 -6.3023 -1.7307 0.5587 H 1 UNK 0.0830 20 H5 -4.4935 -0.1980 0.9897 H 1 UNK 0.0669 21 H6 -6.6483 2.7592 -1.0836 H 1 UNK 0.0669 22 H7 -8.3912 1.1392 -1.4565 H 1 UNK 0.0830 @BOND 1 1 2 1 2 2 7 ar 3 2 3 ar 4 7 6 ar 5 14 13 ar 6 14 9 ar 7 13 12 ar 8 9 10 ar 9 3 4 ar 10 12 8 1 11 12 11 ar 12 6 8 1 13 6 5 ar 14 10 11 ar 15 4 5 ar 16 3 15 1 17 4 16 1 18 5 17 1 19 7 18 1 20 10 19 1 21 11 20 1 22 13 21 1 23 14 22 1 @MOLECULE FDBF03788 28 29 0 0 0 SMALL GASTEIGER @ATOM 1 F -1.2170 0.0170 -2.4430 F 1 UNK -0.2035 2 C -1.5150 0.7170 -1.3400 C.ar 1 UNK 0.1445 3 C1 -0.5450 1.0210 -0.3990 C.ar 1 UNK 0.0702 4 C2 -0.8490 1.7430 0.7440 C.ar 1 UNK -0.0376 5 C3 -2.1590 2.1750 0.9500 C.ar 1 UNK -0.0598 6 C4 -3.1470 1.8770 0.0120 C.ar 1 UNK -0.0589 7 C5 -2.8250 1.1480 -1.1330 C.ar 1 UNK -0.0246 8 Cl 8.5640 0.0660 1.7640 Cl 1 UNK -0.0835 9 C6 6.9600 0.0850 1.1240 C.ar 1 UNK 0.0411 10 C7 6.6570 -0.5320 -0.0890 C.ar 1 UNK -0.0416 11 C8 5.3520 -0.4990 -0.5820 C.ar 1 UNK -0.0391 12 C9 4.3510 0.1510 0.1400 C.ar 1 UNK 0.0349 13 C10 4.6540 0.7670 1.3540 C.ar 1 UNK -0.0391 14 C11 5.9590 0.7340 1.8460 C.ar 1 UNK -0.0416 15 O 1.8910 1.3940 1.2890 O.2 1 UNK -0.2522 16 C12 1.9000 0.7870 0.2230 C.2 1 UNK 0.3082 17 N 3.0460 0.1850 -0.3520 N.am 1 UNK -0.2692 18 N1 0.7850 0.5840 -0.6050 N.am 1 UNK -0.2667 19 H -0.1139 1.9588 1.4355 H 1 UNK 0.0637 20 H1 -2.3972 2.7151 1.7965 H 1 UNK 0.0618 21 H2 -4.1165 2.1958 0.1649 H 1 UNK 0.0618 22 H3 -3.5564 0.9276 -1.8270 H 1 UNK 0.0647 23 H4 7.3980 -1.0132 -0.6223 H 1 UNK 0.0633 24 H5 5.1276 -0.9551 -1.4801 H 1 UNK 0.0636 25 H6 3.9130 1.2471 1.8882 H 1 UNK 0.0636 26 H7 6.1835 1.1899 2.7442 H 1 UNK 0.0633 27 H8 2.9025 -0.2698 -1.2133 H 1 UNK 0.1564 28 H9 0.9485 0.0745 -1.4314 H 1 UNK 0.1565 @BOND 1 1 2 1 2 2 7 ar 3 2 3 ar 4 7 6 ar 5 18 3 1 6 18 16 am 7 11 10 ar 8 11 12 ar 9 3 4 ar 10 17 12 1 11 17 16 am 12 10 9 ar 13 6 5 ar 14 12 13 ar 15 16 15 2 16 4 5 ar 17 9 8 1 18 9 14 ar 19 13 14 ar 20 4 19 1 21 5 20 1 22 6 21 1 23 7 22 1 24 10 23 1 25 11 24 1 26 13 25 1 27 14 26 1 28 17 27 1 29 18 28 1 @MOLECULE FDBF03789 29 30 0 0 0 SMALL GASTEIGER @ATOM 1 F -1.2170 0.0170 -2.4430 F 1 UNK -0.2054 2 C -1.5150 0.7170 -1.3400 C.ar 1 UNK 0.1269 3 C1 -0.5450 1.0210 -0.3990 C.ar 1 UNK -0.0262 4 C2 -0.8490 1.7430 0.7440 C.ar 1 UNK -0.0556 5 C3 -2.1590 2.1750 0.9500 C.ar 1 UNK -0.0192 6 C4 -3.1470 1.8770 0.0120 C.ar 1 UNK 0.1312 7 C5 -2.8250 1.1480 -1.1330 C.ar 1 UNK 0.0159 8 O -4.4260 2.2980 0.2140 O.3 1 UNK -0.4558 9 O1 -5.3480 -2.5410 1.3370 O.2 1 UNK -0.2685 10 C6 -6.3240 -2.1360 0.6790 C.2 1 UNK 0.2623 11 N -7.4200 -2.9550 0.3810 N.am 1 UNK -0.3132 12 C7 -7.5270 -4.3330 0.8020 C.3 1 UNK 0.0004 13 N1 -7.4900 -0.4220 -0.4810 N.ar 1 UNK -0.2501 14 C8 -6.3760 -0.7640 0.2050 C.ar 1 UNK 0.1288 15 C9 -5.3270 0.1050 0.4620 C.ar 1 UNK 0.0112 16 C10 -5.4460 1.3910 -0.0180 C.ar 1 UNK 0.1321 17 C11 -6.5590 1.7960 -0.7240 C.ar 1 UNK -0.0012 18 C12 -7.5520 0.8520 -0.9290 C.ar 1 UNK 0.0319 19 H 0.4247 0.7030 -0.5525 H 1 UNK 0.0646 20 H1 -0.1139 1.9588 1.4355 H 1 UNK 0.0620 21 H2 -2.3972 2.7151 1.7965 H 1 UNK 0.0654 22 H3 -3.5564 0.9276 -1.8270 H 1 UNK 0.0683 23 H4 -8.1585 -2.5706 -0.1444 H 1 UNK 0.1487 24 H5 -6.6548 -4.6044 1.3593 H 1 UNK 0.0426 25 H6 -7.6109 -4.9634 -0.0585 H 1 UNK 0.0426 26 H7 -8.3945 -4.4517 1.4171 H 1 UNK 0.0426 27 H8 -4.4935 -0.1980 0.9897 H 1 UNK 0.0677 28 H9 -6.6483 2.7592 -1.0836 H 1 UNK 0.0669 29 H10 -8.3912 1.1392 -1.4565 H 1 UNK 0.0831 @BOND 1 1 2 1 2 2 7 ar 3 2 3 ar 4 7 6 ar 5 18 17 ar 6 18 13 ar 7 17 16 ar 8 13 14 ar 9 3 4 ar 10 16 8 1 11 16 15 ar 12 6 8 1 13 6 5 ar 14 14 15 ar 15 14 10 1 16 11 10 am 17 11 12 1 18 10 9 2 19 4 5 ar 20 3 19 1 21 4 20 1 22 5 21 1 23 7 22 1 24 11 23 1 25 12 24 1 26 12 25 1 27 12 26 1 28 15 27 1 29 17 28 1 30 18 29 1 @MOLECULE FDBF03790 32 33 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.0540 -2.7540 -0.0780 C.3 1 UNK -0.0411 2 O 2.1750 -0.7810 0.4040 O.3 1 UNK -0.4541 3 C1 2.4510 0.1040 1.4140 C.2 1 UNK 0.3333 4 O1 2.2530 -0.1120 2.6040 O.2 1 UNK -0.2482 5 N -0.5400 -2.8930 -0.1160 N.4 1 UNK 0.2438 6 C2 0.0940 -1.8970 0.8710 C.3 1 UNK 0.0079 7 C3 1.6190 -2.0300 0.8070 C.3 1 UNK 0.1457 8 C4 2.0260 -3.1350 -0.1800 C.3 1 UNK 0.0108 9 C5 1.3810 -4.4460 0.2770 C.3 1 UNK -0.0059 10 C6 -0.1440 -4.3240 0.2820 C.3 1 UNK -0.0298 11 C7 1.4830 -2.7970 -1.5760 C.3 1 UNK -0.0059 12 C8 -0.0310 -2.5990 -1.5330 C.3 1 UNK -0.0298 13 C9 3.0070 1.4100 0.8450 C.3 1 UNK 0.1410 14 O2 3.1390 2.3010 1.9580 O.3 1 UNK -0.3838 15 H -2.4931 -3.4471 -0.7647 H 1 UNK 0.0778 16 H1 -2.3277 -1.7570 -0.3536 H 1 UNK 0.0778 17 H2 -2.4064 -2.9601 0.9111 H 1 UNK 0.0778 18 H3 -0.2431 -2.1122 1.8634 H 1 UNK 0.0852 19 H4 -0.1922 -0.8995 0.6103 H 1 UNK 0.0852 20 H5 1.9916 -2.2970 1.7739 H 1 UNK 0.0791 21 H6 3.0921 -3.2200 -0.2126 H 1 UNK 0.0342 22 H7 1.7183 -4.6777 1.2657 H 1 UNK 0.0321 23 H8 1.6622 -5.2234 -0.4023 H 1 UNK 0.0321 24 H9 -0.5605 -5.0180 -0.4179 H 1 UNK 0.0815 25 H10 -0.5179 -4.5405 1.2609 H 1 UNK 0.0815 26 H11 1.9452 -1.8970 -1.9242 H 1 UNK 0.0321 27 H12 1.7052 -3.6083 -2.2373 H 1 UNK 0.0321 28 H13 -0.4987 -3.2662 -2.2265 H 1 UNK 0.0815 29 H14 -0.2684 -1.5897 -1.7972 H 1 UNK 0.0815 30 H15 2.3325 1.8170 0.1209 H 1 UNK 0.0674 31 H16 3.9447 1.2554 0.3534 H 1 UNK 0.0674 32 H17 2.2743 2.4202 2.3811 H 1 UNK 0.2101 @BOND 1 11 12 1 2 11 8 1 3 12 5 1 4 8 9 1 5 8 7 1 6 5 1 1 7 5 10 1 8 5 6 1 9 9 10 1 10 2 7 1 11 2 3 1 12 7 6 1 13 13 3 1 14 13 14 1 15 3 4 2 16 1 15 1 17 1 16 1 18 1 17 1 19 6 18 1 20 6 19 1 21 7 20 1 22 8 21 1 23 9 22 1 24 9 23 1 25 10 24 1 26 10 25 1 27 11 26 1 28 11 27 1 29 12 28 1 30 12 29 1 31 13 30 1 32 13 31 1 33 14 32 1 @MOLECULE FDBF03791 19 19 0 0 0 SMALL GASTEIGER @ATOM 1 F -5.8990 -1.4280 0.5250 F 1 UNK -0.2047 2 C -4.8290 -0.6670 0.2570 C.ar 1 UNK 0.1355 3 C1 -3.5520 -1.2220 0.3470 C.ar 1 UNK -0.0257 4 C2 -2.4340 -0.4390 0.0710 C.ar 1 UNK -0.0590 5 C3 -2.5850 0.8970 -0.2950 C.ar 1 UNK -0.0609 6 C4 -3.8620 1.4520 -0.3850 C.ar 1 UNK -0.0469 7 C5 -4.9840 0.6700 -0.1090 C.ar 1 UNK 0.0718 8 O -7.2930 0.5450 -0.4940 O.2 1 UNK -0.2701 9 C6 -6.3130 1.2530 -0.2040 C.2 1 UNK 0.2466 10 N -6.4270 2.6210 0.0680 N.am 1 UNK -0.3143 11 C7 -7.6810 3.3400 0.0380 C.3 1 UNK 0.0004 12 H -3.4362 -2.2111 0.6177 H 1 UNK 0.0646 13 H1 -1.4897 -0.8499 0.1378 H 1 UNK 0.0618 14 H2 -1.7544 1.4745 -0.4990 H 1 UNK 0.0618 15 H3 -3.9766 2.4412 -0.6558 H 1 UNK 0.0626 16 H4 -5.6090 3.1209 0.2919 H 1 UNK 0.1487 17 H5 -8.4721 2.6668 -0.2186 H 1 UNK 0.0426 18 H6 -7.6269 4.1212 -0.6912 H 1 UNK 0.0426 19 H7 -7.8721 3.7642 1.0016 H 1 UNK 0.0426 @BOND 1 8 9 2 2 6 5 ar 3 6 7 ar 4 5 4 ar 5 9 7 1 6 9 10 am 7 7 2 ar 8 11 10 1 9 4 3 ar 10 2 3 ar 11 2 1 1 12 3 12 1 13 4 13 1 14 5 14 1 15 6 15 1 16 10 16 1 17 11 17 1 18 11 18 1 19 11 19 1 @MOLECULE FDBF03792 17 17 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.3680 0.8890 -0.5620 C.ar 1 UNK -0.0606 2 C1 -2.6330 0.5100 -0.1120 C.ar 1 UNK -0.0461 3 C2 -3.7690 1.1580 -0.5970 C.ar 1 UNK 0.0276 4 C3 -3.6410 2.1850 -1.5320 C.ar 1 UNK -0.0351 5 C4 -2.3760 2.5640 -1.9820 C.ar 1 UNK -0.0577 6 C5 -1.2400 1.9160 -1.4970 C.ar 1 UNK -0.0614 7 C6 -4.8360 2.9020 -2.0740 C.3 1 UNK -0.0386 8 C7 -5.0560 0.7500 -0.1210 C.1 1 UNK -0.0694 9 C8 -6.1360 0.4070 0.2790 C.1 1 UNK -0.1139 10 H -0.5274 0.4097 -0.2032 H 1 UNK 0.0618 11 H1 -2.7283 -0.2499 0.5798 H 1 UNK 0.0630 12 H2 -2.2807 3.3239 -2.6738 H 1 UNK 0.0621 13 H3 -0.3044 2.1966 -1.8301 H 1 UNK 0.0618 14 H4 -4.5181 3.6478 -2.7723 H 1 UNK 0.0278 15 H5 -5.3666 3.3688 -1.2706 H 1 UNK 0.0278 16 H6 -5.4784 2.2025 -2.5669 H 1 UNK 0.0278 17 H7 -7.0293 0.1233 0.6099 H 1 UNK 0.1232 @BOND 1 7 4 1 2 5 4 ar 3 5 6 ar 4 4 3 ar 5 6 1 ar 6 3 8 1 7 3 2 ar 8 1 2 ar 9 8 9 3 10 1 10 1 11 2 11 1 12 5 12 1 13 6 13 1 14 7 14 1 15 7 15 1 16 7 16 1 17 9 17 1 @MOLECULE FDBF03793 16 17 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 -0.0482 3 N -8.2500 -0.9210 0.1700 N.ar 1 UNK -0.2049 4 N1 -7.9910 -1.6110 -0.9770 N.ar 1 UNK -0.1723 5 C2 -8.9480 -2.4200 -1.3080 C.ar 1 UNK 0.0485 6 C3 -10.2170 -2.6280 -0.5710 C.ar 1 UNK -0.0384 7 C4 -10.3920 -1.9100 0.5440 C.ar 1 UNK -0.0159 8 C5 -9.3830 -1.0090 0.9590 C.ar 1 UNK 0.1554 9 N2 -9.3060 -0.2000 1.9970 N.ar 1 UNK -0.2334 10 C6 -8.0920 0.4270 1.8760 C.ar 1 UNK 0.0638 11 C7 -7.4210 -0.0000 0.7550 C.ar 1 UNK 0.1350 12 H -4.1627 1.0337 -0.4519 H 1 UNK 0.1232 13 H1 -8.8133 -2.9733 -2.1687 H 1 UNK 0.0847 14 H2 -10.9315 -3.2949 -0.9022 H 1 UNK 0.0634 15 H3 -11.2569 -2.0125 1.0976 H 1 UNK 0.0655 16 H4 -7.7294 1.1284 2.5405 H 1 UNK 0.0859 @BOND 1 5 4 ar 2 5 6 ar 3 4 3 ar 4 6 7 ar 5 1 2 3 6 3 11 ar 7 3 8 ar 8 2 11 1 9 7 8 ar 10 11 10 ar 11 8 9 ar 12 10 9 ar 13 1 12 1 14 5 13 1 15 6 14 1 16 7 15 1 17 10 16 1 @MOLECULE FDBF03794 21 21 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.3680 0.8890 -0.5620 C.ar 1 UNK 0.0377 2 C1 -2.6330 0.5100 -0.1120 C.ar 1 UNK -0.0340 3 C2 -3.7690 1.1580 -0.5970 C.ar 1 UNK 0.0283 4 C3 -3.6410 2.1850 -1.5320 C.ar 1 UNK -0.0350 5 C4 -2.3760 2.5640 -1.9820 C.ar 1 UNK -0.0570 6 C5 -1.2400 1.9160 -1.4970 C.ar 1 UNK -0.0493 7 C6 -4.8360 2.9020 -2.0740 C.3 1 UNK -0.0386 8 C7 -5.0560 0.7500 -0.1210 C.1 1 UNK -0.0694 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 -0.2704 11 C9 -0.1570 0.2000 -0.0450 C.2 1 UNK 0.2416 12 N 1.0190 0.9620 -0.0580 N.am 1 UNK -0.3253 13 H -2.7283 -0.2499 0.5798 H 1 UNK 0.0637 14 H1 -2.2807 3.3239 -2.6738 H 1 UNK 0.0621 15 H2 -0.3044 2.1966 -1.8301 H 1 UNK 0.0625 16 H3 -4.5181 3.6478 -2.7723 H 1 UNK 0.0278 17 H4 -5.3666 3.3688 -1.2706 H 1 UNK 0.0278 18 H5 -5.4784 2.2025 -2.5669 H 1 UNK 0.0278 19 H6 -7.0293 0.1233 0.6099 H 1 UNK 0.1232 20 H7 0.9988 1.8931 -0.3773 H 1 UNK 0.1453 21 H8 1.8654 0.5663 0.2522 H 1 UNK 0.1453 @BOND 1 7 4 1 2 5 4 ar 3 5 6 ar 4 4 3 ar 5 6 1 ar 6 3 8 1 7 3 2 ar 8 1 2 ar 9 1 11 1 10 8 9 3 11 12 11 am 12 11 10 2 13 2 13 1 14 5 14 1 15 6 15 1 16 7 16 1 17 7 17 1 18 7 18 1 19 9 19 1 20 12 20 1 21 12 21 1 @MOLECULE FDBF03795 29 31 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.3680 0.8890 -0.5620 C.ar 1 UNK -0.0606 2 C1 -2.6330 0.5100 -0.1120 C.ar 1 UNK -0.0461 3 C2 -3.7690 1.1580 -0.5970 C.ar 1 UNK 0.0282 4 C3 -3.6410 2.1850 -1.5320 C.ar 1 UNK -0.0351 5 C4 -2.3760 2.5640 -1.9820 C.ar 1 UNK -0.0577 6 C5 -1.2400 1.9160 -1.4970 C.ar 1 UNK -0.0614 7 C6 -4.8360 2.9020 -2.0740 C.3 1 UNK -0.0386 8 C7 -5.0560 0.7500 -0.1210 C.1 1 UNK -0.0592 9 C8 -6.1360 0.4070 0.2790 C.1 1 UNK -0.0395 10 N -8.2500 -0.9210 0.1700 N.ar 1 UNK -0.2049 11 N1 -7.9910 -1.6110 -0.9770 N.ar 1 UNK -0.1723 12 C9 -8.9480 -2.4200 -1.3080 C.ar 1 UNK 0.0485 13 C10 -10.2170 -2.6280 -0.5710 C.ar 1 UNK -0.0384 14 C11 -10.3920 -1.9100 0.5440 C.ar 1 UNK -0.0159 15 C12 -9.3830 -1.0090 0.9590 C.ar 1 UNK 0.1554 16 N2 -9.3060 -0.2000 1.9970 N.ar 1 UNK -0.2334 17 C13 -8.0920 0.4270 1.8760 C.ar 1 UNK 0.0639 18 C14 -7.4210 -0.0000 0.7550 C.ar 1 UNK 0.1356 19 H -0.5274 0.4097 -0.2032 H 1 UNK 0.0618 20 H1 -2.7283 -0.2499 0.5798 H 1 UNK 0.0630 21 H2 -2.2807 3.3239 -2.6738 H 1 UNK 0.0621 22 H3 -0.3044 2.1966 -1.8301 H 1 UNK 0.0618 23 H4 -4.5181 3.6478 -2.7723 H 1 UNK 0.0278 24 H5 -5.3666 3.3688 -1.2706 H 1 UNK 0.0278 25 H6 -5.4784 2.2025 -2.5669 H 1 UNK 0.0278 26 H7 -8.8133 -2.9733 -2.1687 H 1 UNK 0.0847 27 H8 -10.9315 -3.2949 -0.9022 H 1 UNK 0.0634 28 H9 -11.2569 -2.0125 1.0976 H 1 UNK 0.0655 29 H10 -7.7294 1.1284 2.5405 H 1 UNK 0.0859 @BOND 1 7 4 1 2 5 4 ar 3 5 6 ar 4 4 3 ar 5 6 1 ar 6 12 11 ar 7 12 13 ar 8 11 10 ar 9 3 8 1 10 3 2 ar 11 13 14 ar 12 1 2 ar 13 8 9 3 14 10 18 ar 15 10 15 ar 16 9 18 1 17 14 15 ar 18 18 17 ar 19 15 16 ar 20 17 16 ar 21 1 19 1 22 2 20 1 23 5 21 1 24 6 22 1 25 7 23 1 26 7 24 1 27 7 25 1 28 12 26 1 29 13 27 1 30 14 28 1 31 17 29 1 @MOLECULE FDBF03797 22 22 0 0 0 SMALL GASTEIGER @ATOM 1 C 6.2280 -0.6430 1.5780 C.3 1 UNK -0.0392 2 C1 4.8560 -0.2010 1.1400 C.ar 1 UNK -0.0387 3 C2 4.6380 1.0890 0.6580 C.ar 1 UNK 0.0595 4 C3 3.3580 1.4770 0.2590 C.ar 1 UNK -0.0286 5 C4 2.2980 0.5740 0.3410 C.ar 1 UNK 0.0337 6 C5 2.5170 -0.7160 0.8230 C.ar 1 UNK -0.0402 7 C6 3.7960 -1.1040 1.2230 C.ar 1 UNK -0.0566 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 0.4177 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 -0.2792 13 C8 -0.1570 0.2000 -0.0450 C.2 1 UNK 0.2041 14 N 1.0190 0.9620 -0.0580 N.am 1 UNK -0.2881 15 H 6.9200 0.1631 1.4505 H 1 UNK 0.0278 16 H1 6.5398 -1.4778 0.9857 H 1 UNK 0.0278 17 H2 6.1987 -0.9282 2.6089 H 1 UNK 0.0278 18 H3 3.1958 2.4321 -0.0967 H 1 UNK 0.0642 19 H4 1.7327 -1.3840 0.8839 H 1 UNK 0.0636 20 H5 3.9578 -2.0586 1.5801 H 1 UNK 0.0621 21 H6 -1.0136 0.6670 -0.3814 H 1 UNK 0.1255 22 H7 0.9317 1.8849 -0.3896 H 1 UNK 0.1545 @BOND 1 11 9 1 2 14 13 am 3 14 5 1 4 13 12 2 5 8 9 1 6 4 5 ar 7 4 3 ar 8 5 6 ar 9 9 3 1 10 9 10 1 11 3 2 ar 12 6 7 ar 13 2 7 ar 14 2 1 1 15 1 15 1 16 1 16 1 17 1 17 1 18 4 18 1 19 6 19 1 20 7 20 1 21 13 21 1 22 14 22 1 @MOLECULE FDBF03799 14 15 0 0 0 SMALL GASTEIGER @ATOM 1 N -8.2500 -0.9210 0.1700 N.ar 1 UNK -0.2204 2 N1 -7.9910 -1.6110 -0.9770 N.ar 1 UNK -0.1735 3 C -8.9480 -2.4200 -1.3080 C.ar 1 UNK 0.0485 4 C1 -10.2170 -2.6280 -0.5710 C.ar 1 UNK -0.0384 5 C2 -10.3920 -1.9100 0.5440 C.ar 1 UNK -0.0160 6 C3 -9.3830 -1.0090 0.9590 C.ar 1 UNK 0.1540 7 N2 -9.3060 -0.2000 1.9970 N.ar 1 UNK -0.2347 8 C4 -8.0920 0.4270 1.8760 C.ar 1 UNK 0.0481 9 C5 -7.4210 -0.0000 0.7550 C.ar 1 UNK 0.0495 10 H -8.8133 -2.9733 -2.1687 H 1 UNK 0.0847 11 H1 -10.9315 -3.2949 -0.9022 H 1 UNK 0.0634 12 H2 -11.2569 -2.0125 1.0976 H 1 UNK 0.0655 13 H3 -7.7294 1.1284 2.5405 H 1 UNK 0.0846 14 H4 -6.4926 0.3070 0.4249 H 1 UNK 0.0846 @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 3 10 1 12 4 11 1 13 5 12 1 14 8 13 1 15 9 14 1 @MOLECULE FDBF03800 22 22 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.8150 -0.8220 0.0290 C.3 1 UNK 0.0564 2 O -0.6310 -0.8120 -1.4050 O.3 1 UNK -0.3917 3 C1 -0.1780 0.5330 0.6060 C.3 1 UNK -0.0018 4 C2 0.0210 -2.0490 0.5690 C.3 1 UNK -0.0386 5 C3 -0.8290 1.8320 0.1130 C.ar 1 UNK -0.0449 6 C4 -1.8770 2.3530 0.8330 C.ar 1 UNK -0.0585 7 C5 -2.4700 3.5340 0.3850 C.ar 1 UNK -0.0615 8 C6 -1.9950 4.1580 -0.7680 C.ar 1 UNK -0.0617 9 C7 -0.9280 3.6020 -1.4740 C.ar 1 UNK -0.0615 10 C8 -0.3370 2.4200 -1.0260 C.ar 1 UNK -0.0585 11 H -1.8441 -0.8950 0.3128 H 1 UNK 0.0594 12 H1 0.3149 -0.7448 -1.6092 H 1 UNK 0.2098 13 H2 0.8550 0.5560 0.3280 H 1 UNK 0.0338 14 H3 -0.3400 0.5064 1.6633 H 1 UNK 0.0338 15 H4 1.0425 -1.9446 0.2682 H 1 UNK 0.0255 16 H5 -0.3781 -2.9569 0.1673 H 1 UNK 0.0255 17 H6 -0.0353 -2.0765 1.6372 H 1 UNK 0.0255 18 H7 -2.2177 1.8817 1.6855 H 1 UNK 0.0620 19 H8 -3.2597 3.9454 0.9067 H 1 UNK 0.0618 20 H9 -2.4331 5.0317 -1.0993 H 1 UNK 0.0618 21 H10 -0.5761 4.0644 -2.3268 H 1 UNK 0.0618 22 H11 0.4522 1.9973 -1.5393 H 1 UNK 0.0620 @BOND 1 9 10 ar 2 9 8 ar 3 2 1 1 4 10 5 ar 5 8 7 ar 6 1 4 1 7 1 3 1 8 5 3 1 9 5 6 ar 10 7 6 ar 11 1 11 1 12 2 12 1 13 3 13 1 14 3 14 1 15 4 15 1 16 4 16 1 17 4 17 1 18 6 18 1 19 7 19 1 20 8 20 1 21 9 21 1 22 10 22 1 @MOLECULE FDBF03801 24 23 0 0 0 SMALL GASTEIGER @ATOM 1 N 0.4310 -4.5140 0.5610 N.4 1 UNK 0.2310 2 C 1.8460 -4.3190 0.2410 C.3 1 UNK -0.0433 3 C1 -0.0300 -5.8070 0.0500 C.3 1 UNK -0.0433 4 C2 -0.8150 -0.8220 0.0290 C.3 1 UNK 0.0573 5 O -0.6310 -0.8120 -1.4050 O.3 1 UNK -0.3919 6 C3 -0.1780 0.5330 0.6060 C.3 1 UNK -0.0388 7 C4 0.0210 -2.0490 0.5690 C.3 1 UNK 0.0132 8 C5 -0.3740 -3.4290 0.0160 C.3 1 UNK -0.0300 9 H 0.3240 -4.5089 1.5754 H 1 UNK 0.2028 10 H1 1.9752 -4.3219 -0.8212 H 1 UNK 0.0777 11 H2 2.4217 -5.1110 0.6725 H 1 UNK 0.0777 12 H3 2.1755 -3.3815 0.6378 H 1 UNK 0.0777 13 H4 0.0760 -5.8281 -1.0145 H 1 UNK 0.0777 14 H5 -1.0588 -5.9465 0.3088 H 1 UNK 0.0777 15 H6 0.5560 -6.5909 0.4825 H 1 UNK 0.0777 16 H7 -1.8441 -0.8950 0.3128 H 1 UNK 0.0592 17 H8 0.3149 -0.7448 -1.6092 H 1 UNK 0.2098 18 H9 0.8502 0.5953 0.3164 H 1 UNK 0.0254 19 H10 -0.2485 0.5339 1.6737 H 1 UNK 0.0254 20 H11 -0.7109 1.3734 0.2127 H 1 UNK 0.0254 21 H12 1.0483 -1.8792 0.3225 H 1 UNK 0.0342 22 H13 -0.1754 -2.0921 1.6199 H 1 UNK 0.0342 23 H14 -1.4003 -3.6117 0.2574 H 1 UNK 0.0815 24 H15 -0.2090 -3.4087 -1.0410 H 1 UNK 0.0815 @BOND 1 5 4 1 2 8 1 1 3 8 7 1 4 4 7 1 5 4 6 1 6 3 1 1 7 2 1 1 8 1 9 1 9 2 10 1 10 2 11 1 11 2 12 1 12 3 13 1 13 3 14 1 14 3 15 1 15 4 16 1 16 5 17 1 17 6 18 1 18 6 19 1 19 6 20 1 20 7 21 1 21 7 22 1 22 8 23 1 23 8 24 1 @MOLECULE FDBF03802 25 25 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.8150 -0.8220 0.0290 C.3 1 UNK 0.0590 2 O -0.6310 -0.8120 -1.4050 O.3 1 UNK -0.3915 3 C1 -0.1780 0.5330 0.6060 C.3 1 UNK -0.0016 4 C2 0.0210 -2.0490 0.5690 C.3 1 UNK -0.0294 5 C3 -0.3740 -3.4290 0.0160 C.3 1 UNK -0.0629 6 C4 -0.8290 1.8320 0.1130 C.ar 1 UNK -0.0449 7 C5 -1.8770 2.3530 0.8330 C.ar 1 UNK -0.0585 8 C6 -2.4700 3.5340 0.3850 C.ar 1 UNK -0.0615 9 C7 -1.9950 4.1580 -0.7680 C.ar 1 UNK -0.0617 10 C8 -0.9280 3.6020 -1.4740 C.ar 1 UNK -0.0615 11 C9 -0.3370 2.4200 -1.0260 C.ar 1 UNK -0.0585 12 H -1.8441 -0.8950 0.3128 H 1 UNK 0.0596 13 H1 0.3149 -0.7448 -1.6092 H 1 UNK 0.2098 14 H2 0.8550 0.5560 0.3280 H 1 UNK 0.0338 15 H3 -0.3400 0.5064 1.6633 H 1 UNK 0.0338 16 H4 1.0483 -1.8792 0.3225 H 1 UNK 0.0287 17 H5 -0.1754 -2.0921 1.6199 H 1 UNK 0.0287 18 H6 -0.2007 -3.4532 -1.0396 H 1 UNK 0.0231 19 H7 -1.4106 -3.6082 0.2114 H 1 UNK 0.0231 20 H8 0.2145 -4.1856 0.4915 H 1 UNK 0.0231 21 H9 -2.2177 1.8817 1.6855 H 1 UNK 0.0620 22 H10 -3.2597 3.9454 0.9067 H 1 UNK 0.0618 23 H11 -2.4331 5.0317 -1.0993 H 1 UNK 0.0618 24 H12 -0.5761 4.0644 -2.3268 H 1 UNK 0.0618 25 H13 0.4522 1.9973 -1.5393 H 1 UNK 0.0620 @BOND 1 10 11 ar 2 10 9 ar 3 2 1 1 4 11 6 ar 5 9 8 ar 6 5 4 1 7 1 4 1 8 1 3 1 9 6 3 1 10 6 7 ar 11 8 7 ar 12 1 12 1 13 2 13 1 14 3 14 1 15 3 15 1 16 4 16 1 17 4 17 1 18 5 18 1 19 5 19 1 20 5 20 1 21 7 21 1 22 8 22 1 23 9 23 1 24 10 24 1 25 11 25 1 @MOLECULE FDBF03803 18 18 0 0 0 SMALL GASTEIGER @ATOM 1 F -0.3800 2.1560 -0.1790 F 1 UNK -0.2035 2 C -0.5080 1.3460 0.8830 C.ar 1 UNK 0.1456 3 C1 0.5590 0.5450 1.2900 C.ar 1 UNK -0.0246 4 C2 0.4200 -0.2940 2.3950 C.ar 1 UNK -0.0589 5 C3 -0.7870 -0.3330 3.0930 C.ar 1 UNK -0.0598 6 C4 -1.8550 0.4670 2.6860 C.ar 1 UNK -0.0365 7 C5 -1.7150 1.3060 1.5810 C.ar 1 UNK 0.0825 8 S -4.2240 1.3650 0.5410 S.3 1 UNK -0.0060 9 O -5.0460 2.3640 -0.1140 O.3 1 UNK -0.2642 10 O1 -4.8080 0.4970 1.5460 O.3 1 UNK -0.2642 11 N -2.8100 2.1240 1.1680 N.pl3 1 UNK -0.2224 12 H 1.4517 0.5734 0.7730 H 1 UNK 0.0647 13 H1 1.2099 -0.8859 2.6963 H 1 UNK 0.0618 14 H2 -0.8900 -0.9539 3.9109 H 1 UNK 0.0618 15 H3 -2.7481 0.4379 3.2024 H 1 UNK 0.0637 16 H4 -4.5082 2.8565 -0.7536 H 1 UNK 0.2435 17 H5 -5.6029 0.0739 1.1854 H 1 UNK 0.2435 18 H6 -2.7580 3.1045 1.2402 H 1 UNK 0.1731 @BOND 1 1 2 1 2 9 8 1 3 8 11 1 4 8 10 1 5 2 3 ar 6 2 7 ar 7 11 7 1 8 3 4 ar 9 7 6 ar 10 4 5 ar 11 6 5 ar 12 3 12 1 13 4 13 1 14 5 14 1 15 6 15 1 16 9 16 1 17 10 17 1 18 11 18 1 @MOLECULE FDBF03804 27 28 0 0 0 SMALL GASTEIGER @ATOM 1 F -0.3800 2.1560 -0.1790 F 1 UNK -0.2035 2 C -0.5080 1.3460 0.8830 C.ar 1 UNK 0.1456 3 C1 0.5590 0.5450 1.2900 C.ar 1 UNK -0.0246 4 C2 0.4200 -0.2940 2.3950 C.ar 1 UNK -0.0589 5 C3 -0.7870 -0.3330 3.0930 C.ar 1 UNK -0.0598 6 C4 -1.8550 0.4670 2.6860 C.ar 1 UNK -0.0365 7 C5 -1.7150 1.3060 1.5810 C.ar 1 UNK 0.0832 8 F1 -2.6670 2.2390 -1.8520 F 1 UNK -0.2033 9 C6 -2.8440 0.9110 -1.7910 C.ar 1 UNK 0.1527 10 C7 -3.5500 0.3380 -0.7330 C.ar 1 UNK 0.1784 11 C8 -3.7260 -1.0450 -0.6810 C.ar 1 UNK 0.1527 12 F2 -4.4030 -1.6070 0.3300 F 1 UNK -0.2033 13 C9 -3.1960 -1.8540 -1.6850 C.ar 1 UNK -0.0243 14 C10 -2.4890 -1.2810 -2.7430 C.ar 1 UNK -0.0562 15 C11 -2.3130 0.1020 -2.7960 C.ar 1 UNK -0.0243 16 S -4.2240 1.3650 0.5410 S.O2 1 UNK 0.0779 17 O -5.0460 2.3640 -0.1140 O.2 1 UNK -0.1498 18 O1 -4.8080 0.4970 1.5460 O.2 1 UNK -0.1498 19 N -2.8100 2.1240 1.1680 N.pl3 1 UNK -0.2133 20 H 1.4517 0.5734 0.7730 H 1 UNK 0.0647 21 H1 1.2099 -0.8859 2.6963 H 1 UNK 0.0618 22 H2 -0.8900 -0.9539 3.9109 H 1 UNK 0.0618 23 H3 -2.7481 0.4379 3.2024 H 1 UNK 0.0637 24 H4 -3.3265 -2.8770 -1.6458 H 1 UNK 0.0647 25 H5 -2.0965 -1.8801 -3.4860 H 1 UNK 0.0619 26 H6 -1.7903 0.5263 -3.5782 H 1 UNK 0.0647 27 H7 -2.7580 3.1045 1.2402 H 1 UNK 0.1738 @BOND 1 15 14 ar 2 15 9 ar 3 14 13 ar 4 8 9 1 5 9 10 ar 6 13 11 ar 7 10 11 ar 8 10 16 1 9 11 12 1 10 1 2 1 11 17 16 2 12 16 19 1 13 16 18 2 14 2 3 ar 15 2 7 ar 16 19 7 1 17 3 4 ar 18 7 6 ar 19 4 5 ar 20 6 5 ar 21 3 20 1 22 4 21 1 23 5 22 1 24 6 23 1 25 13 24 1 26 14 25 1 27 15 26 1 28 19 27 1 @MOLECULE FDBF03805 24 25 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.9350 2.1240 -0.7150 O.2 1 UNK -0.2705 2 C -2.0100 1.5450 -0.6080 C.2 1 UNK 0.2405 3 N -2.2190 0.1650 -0.4920 N.am 1 UNK -0.2820 4 C1 -3.2990 2.3000 -0.5890 C.2 1 UNK -0.0066 5 C2 -3.3060 3.6360 -0.6900 C.2 1 UNK -0.0938 6 N1 1.6130 -3.8700 -0.4120 N.ar 1 UNK -0.2354 7 C3 0.6920 -2.8910 -0.4320 C.ar 1 UNK 0.0743 8 C4 -0.6650 -3.1880 -0.3300 C.ar 1 UNK -0.0339 9 C5 -1.6370 -2.1840 -0.3490 C.ar 1 UNK -0.0384 10 C6 -1.2600 -0.8510 -0.4720 C.ar 1 UNK 0.0344 11 C7 0.0880 -0.5250 -0.5750 C.ar 1 UNK -0.0298 12 C8 1.0600 -1.5410 -0.5560 C.ar 1 UNK 0.0202 13 C9 2.4250 -1.2840 -0.6550 C.ar 1 UNK 0.0385 14 N2 3.3730 -2.2390 -0.6380 N.ar 1 UNK -0.2431 15 C10 2.9040 -3.4910 -0.5170 C.ar 1 UNK 0.1166 16 H -3.1567 -0.1248 -0.4151 H 1 UNK 0.1551 17 H1 -4.1907 1.7887 -0.4974 H 1 UNK 0.0663 18 H2 -2.4165 4.1512 -0.7818 H 1 UNK 0.0536 19 H3 -4.2009 4.1498 -0.6760 H 1 UNK 0.0536 20 H4 -0.9597 -4.1728 -0.2382 H 1 UNK 0.0639 21 H5 -2.6357 -2.4321 -0.2717 H 1 UNK 0.0637 22 H6 0.3749 0.4622 -0.6653 H 1 UNK 0.0643 23 H7 2.7280 -0.3018 -0.7470 H 1 UNK 0.0837 24 H8 3.6074 -4.2460 -0.5027 H 1 UNK 0.1047 @BOND 1 1 2 2 2 5 4 2 3 13 14 ar 4 13 12 ar 5 14 15 ar 6 2 4 1 7 2 3 am 8 11 12 ar 9 11 10 ar 10 12 7 ar 11 15 6 ar 12 3 10 1 13 10 9 ar 14 7 6 ar 15 7 8 ar 16 9 8 ar 17 3 16 1 18 4 17 1 19 5 18 1 20 5 19 1 21 8 20 1 22 9 21 1 23 11 22 1 24 13 23 1 25 15 24 1 @MOLECULE FDBF03806 27 28 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.9350 2.1240 -0.7150 O.2 1 UNK -0.2705 2 C -2.0100 1.5450 -0.6080 C.2 1 UNK 0.2408 3 N -2.2190 0.1650 -0.4920 N.am 1 UNK -0.2820 4 C1 -3.2990 2.3000 -0.5890 C.2 1 UNK -0.0037 5 C2 -3.3060 3.6360 -0.6900 C.2 1 UNK -0.0822 6 C3 -4.5630 4.4540 -0.6860 C.3 1 UNK -0.0464 7 N1 1.6130 -3.8700 -0.4120 N.ar 1 UNK -0.2354 8 C4 0.6920 -2.8910 -0.4320 C.ar 1 UNK 0.0743 9 C5 -0.6650 -3.1880 -0.3300 C.ar 1 UNK -0.0339 10 C6 -1.6370 -2.1840 -0.3490 C.ar 1 UNK -0.0384 11 C7 -1.2600 -0.8510 -0.4720 C.ar 1 UNK 0.0344 12 C8 0.0880 -0.5250 -0.5750 C.ar 1 UNK -0.0298 13 C9 1.0600 -1.5410 -0.5560 C.ar 1 UNK 0.0202 14 C10 2.4250 -1.2840 -0.6550 C.ar 1 UNK 0.0385 15 N2 3.3730 -2.2390 -0.6380 N.ar 1 UNK -0.2431 16 C11 2.9040 -3.4910 -0.5170 C.ar 1 UNK 0.1166 17 H -3.1567 -0.1248 -0.4151 H 1 UNK 0.1551 18 H1 -4.1907 1.7887 -0.4974 H 1 UNK 0.0666 19 H2 -2.4019 4.1263 -0.7747 H 1 UNK 0.0571 20 H3 -5.4096 3.8064 -0.5924 H 1 UNK 0.0272 21 H4 -4.6338 5.0036 -1.6013 H 1 UNK 0.0272 22 H5 -4.5424 5.1356 0.1386 H 1 UNK 0.0272 23 H6 -0.9597 -4.1728 -0.2382 H 1 UNK 0.0639 24 H7 -2.6357 -2.4321 -0.2717 H 1 UNK 0.0637 25 H8 0.3749 0.4622 -0.6653 H 1 UNK 0.0643 26 H9 2.7280 -0.3018 -0.7470 H 1 UNK 0.0837 27 H10 3.6074 -4.2460 -0.5027 H 1 UNK 0.1047 @BOND 1 1 2 2 2 5 6 1 3 5 4 2 4 14 15 ar 5 14 13 ar 6 15 16 ar 7 2 4 1 8 2 3 am 9 12 13 ar 10 12 11 ar 11 13 8 ar 12 16 7 ar 13 3 11 1 14 11 10 ar 15 8 7 ar 16 8 9 ar 17 10 9 ar 18 3 17 1 19 4 18 1 20 5 19 1 21 6 20 1 22 6 21 1 23 6 22 1 24 9 23 1 25 10 24 1 26 12 25 1 27 14 26 1 28 16 27 1 @MOLECULE FDBF03807 22 21 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.9350 2.1240 -0.7150 O.2 1 UNK -0.2711 2 C -2.0100 1.5450 -0.6080 C.2 1 UNK 0.2342 3 N -2.2190 0.1650 -0.4920 N.am 1 UNK -0.3258 4 C1 -3.2990 2.3000 -0.5890 C.2 1 UNK 0.0010 5 C2 -3.3060 3.6360 -0.6900 C.2 1 UNK -0.0346 6 N1 -4.5570 5.4420 0.3870 N.4 1 UNK 0.2338 7 C3 -5.4730 6.5420 0.0800 C.3 1 UNK -0.0431 8 C4 -4.9200 4.8200 1.6610 C.3 1 UNK -0.0431 9 C5 -4.5630 4.4540 -0.6860 C.3 1 UNK -0.0131 10 H -1.4509 -0.4508 -0.4909 H 1 UNK 0.1452 11 H1 -3.1340 -0.1892 -0.4116 H 1 UNK 0.1452 12 H2 -4.1907 1.7887 -0.4974 H 1 UNK 0.0668 13 H3 -2.4019 4.1263 -0.7747 H 1 UNK 0.0626 14 H4 -3.6129 5.8195 0.4674 H 1 UNK 0.2031 15 H5 -6.4695 6.1623 -0.0079 H 1 UNK 0.0778 16 H6 -5.1834 7.0004 -0.8424 H 1 UNK 0.0778 17 H7 -5.4356 7.2672 0.8659 H 1 UNK 0.0778 18 H8 -5.9095 4.4185 1.5927 H 1 UNK 0.0778 19 H9 -4.8858 5.5540 2.4388 H 1 UNK 0.0778 20 H10 -4.2301 4.0328 1.8829 H 1 UNK 0.0778 21 H11 -5.4011 3.8022 -0.5532 H 1 UNK 0.0861 22 H12 -4.6272 4.9736 -1.6192 H 1 UNK 0.0861 @BOND 1 1 2 2 2 5 9 1 3 5 4 2 4 9 6 1 5 2 4 1 6 2 3 am 7 7 6 1 8 6 8 1 9 3 10 1 10 3 11 1 11 4 12 1 12 5 13 1 13 6 14 1 14 7 15 1 15 7 16 1 16 7 17 1 17 8 18 1 18 8 19 1 19 8 20 1 20 9 21 1 21 9 22 1 @MOLECULE FDBF03808 25 26 0 0 0 SMALL GASTEIGER @ATOM 1 N -1.5030 3.7380 0.4950 N.4 1 UNK 0.2187 2 C -1.7680 2.5930 -0.3710 C.3 1 UNK -0.0319 3 C1 -0.1130 0.6000 -0.3590 C.3 1 UNK -0.0077 4 C2 -0.5100 1.9580 -0.8400 C.3 1 UNK 0.0065 5 C3 -0.5950 0.7770 -1.7620 C.3 1 UNK -0.0375 6 C4 1.3160 0.2710 -0.1340 C.ar 1 UNK -0.0438 7 C5 1.9240 0.5720 1.0890 C.ar 1 UNK -0.0583 8 C6 3.2680 0.2650 1.3000 C.ar 1 UNK -0.0615 9 C7 4.0110 -0.3440 0.2890 C.ar 1 UNK -0.0617 10 C8 3.4100 -0.6460 -0.9330 C.ar 1 UNK -0.0615 11 C9 2.0660 -0.3400 -1.1440 C.ar 1 UNK -0.0583 12 H -2.3870 4.1477 0.7970 H 1 UNK 0.1994 13 H1 -0.9631 4.4348 -0.0183 H 1 UNK 0.1994 14 H2 -0.9738 3.4316 1.3114 H 1 UNK 0.1994 15 H3 -2.3392 1.8707 0.1739 H 1 UNK 0.0816 16 H4 -2.3069 2.9398 -1.2279 H 1 UNK 0.0816 17 H5 -0.3953 -0.0064 0.4762 H 1 UNK 0.0353 18 H6 -0.0292 2.9137 -0.8575 H 1 UNK 0.0359 19 H7 0.0899 0.6852 -2.5790 H 1 UNK 0.0276 20 H8 -1.3657 0.3364 -2.3593 H 1 UNK 0.0276 21 H9 1.3760 1.0230 1.8382 H 1 UNK 0.0620 22 H10 3.7126 0.4884 2.2041 H 1 UNK 0.0618 23 H11 5.0055 -0.5712 0.4450 H 1 UNK 0.0618 24 H12 3.9602 -1.0960 -1.6812 H 1 UNK 0.0618 25 H13 1.6232 -0.5652 -2.0486 H 1 UNK 0.0620 @BOND 1 5 4 1 2 5 3 1 3 11 10 ar 4 11 6 ar 5 10 9 ar 6 4 2 1 7 4 3 1 8 2 1 1 9 3 6 1 10 6 7 ar 11 9 8 ar 12 7 8 ar 13 1 12 1 14 1 13 1 15 1 14 1 16 2 15 1 17 2 16 1 18 3 17 1 19 4 18 1 20 5 19 1 21 5 20 1 22 7 21 1 23 8 22 1 24 9 23 1 25 10 24 1 26 11 25 1 @MOLECULE FDBF03810 25 26 0 0 0 SMALL GASTEIGER @ATOM 1 O -5.6160 -1.9250 0.9680 O.2 1 UNK -0.2749 2 C -5.6950 -0.7110 0.8630 C.2 1 UNK 0.2254 3 N -4.6890 0.2270 1.0020 N.am 1 UNK -0.2448 4 C1 -5.0900 1.5090 0.6780 C.2 1 UNK 0.2254 5 O1 -4.4480 2.5450 0.7730 O.2 1 UNK -0.2749 6 C2 -6.4740 1.4070 0.0770 C.3 1 UNK 0.0472 7 C3 -6.9730 0.0670 0.6300 C.3 1 UNK 0.0472 8 C4 -8.0180 -0.6590 -0.2080 C.3 1 UNK -0.0412 9 C5 -7.7400 -0.6030 -1.7040 C.3 1 UNK -0.0523 10 C6 -7.5340 0.8340 -2.1640 C.3 1 UNK -0.0523 11 C7 -6.3470 1.4620 -1.4490 C.3 1 UNK -0.0412 12 C8 -3.3390 -0.0910 1.4230 C.3 1 UNK 0.0108 13 H -7.1593 2.1923 0.3193 H 1 UNK 0.0402 14 H1 -7.5444 0.2044 1.5242 H 1 UNK 0.0402 15 H2 -8.0418 -1.6852 0.0942 H 1 UNK 0.0273 16 H3 -8.9533 -0.1664 -0.0422 H 1 UNK 0.0273 17 H4 -6.8578 -1.1694 -1.9180 H 1 UNK 0.0265 18 H5 -8.5812 -1.0116 -2.2240 H 1 UNK 0.0265 19 H6 -8.4148 1.4018 -1.9479 H 1 UNK 0.0265 20 H7 -7.3414 0.8343 -3.2165 H 1 UNK 0.0265 21 H8 -6.2706 2.4863 -1.7487 H 1 UNK 0.0273 22 H9 -5.4760 0.9024 -1.7195 H 1 UNK 0.0273 23 H10 -2.7541 0.8045 1.4518 H 1 UNK 0.0433 24 H11 -2.9024 -0.7801 0.7305 H 1 UNK 0.0433 25 H12 -3.3639 -0.5322 2.3975 H 1 UNK 0.0433 @BOND 1 10 9 1 2 10 11 1 3 9 8 1 4 11 6 1 5 8 7 1 6 6 7 1 7 6 4 1 8 7 2 1 9 4 5 2 10 4 3 am 11 2 1 2 12 2 3 am 13 3 12 1 14 6 13 1 15 7 14 1 16 8 15 1 17 8 16 1 18 9 17 1 19 9 18 1 20 10 19 1 21 10 20 1 22 11 21 1 23 11 22 1 24 12 23 1 25 12 24 1 26 12 25 1 @MOLECULE FDBF03811 28 29 0 0 0 SMALL GASTEIGER @ATOM 1 O -5.6160 -1.9250 0.9680 O.2 1 UNK -0.2749 2 C -5.6950 -0.7110 0.8630 C.2 1 UNK 0.2256 3 N -4.6890 0.2270 1.0020 N.am 1 UNK -0.2419 4 C1 -5.0900 1.5090 0.6780 C.2 1 UNK 0.2256 5 O1 -4.4480 2.5450 0.7730 O.2 1 UNK -0.2749 6 C2 -6.4740 1.4070 0.0770 C.3 1 UNK 0.0472 7 C3 -6.9730 0.0670 0.6300 C.3 1 UNK 0.0472 8 C4 -8.0180 -0.6590 -0.2080 C.3 1 UNK -0.0412 9 C5 -7.7400 -0.6030 -1.7040 C.3 1 UNK -0.0523 10 C6 -7.5340 0.8340 -2.1640 C.3 1 UNK -0.0523 11 C7 -6.3470 1.4620 -1.4490 C.3 1 UNK -0.0412 12 C8 -3.3390 -0.0910 1.4230 C.3 1 UNK 0.0195 13 C9 -2.4200 -0.3980 0.2450 C.3 1 UNK -0.0488 14 H -7.1593 2.1923 0.3193 H 1 UNK 0.0402 15 H1 -7.5444 0.2044 1.5242 H 1 UNK 0.0402 16 H2 -8.0418 -1.6852 0.0942 H 1 UNK 0.0273 17 H3 -8.9533 -0.1664 -0.0422 H 1 UNK 0.0273 18 H4 -6.8578 -1.1694 -1.9180 H 1 UNK 0.0265 19 H5 -8.5812 -1.0116 -2.2240 H 1 UNK 0.0265 20 H6 -8.4148 1.4018 -1.9479 H 1 UNK 0.0265 21 H7 -7.3414 0.8343 -3.2165 H 1 UNK 0.0265 22 H8 -6.2706 2.4863 -1.7487 H 1 UNK 0.0273 23 H9 -5.4760 0.9024 -1.7195 H 1 UNK 0.0273 24 H10 -2.9410 0.7440 1.9608 H 1 UNK 0.0467 25 H11 -3.3862 -0.9661 2.0369 H 1 UNK 0.0467 26 H12 -2.3531 0.4616 -0.3886 H 1 UNK 0.0245 27 H13 -2.8165 -1.2214 -0.3116 H 1 UNK 0.0245 28 H14 -1.4457 -0.6496 0.6088 H 1 UNK 0.0245 @BOND 1 10 9 1 2 10 11 1 3 9 8 1 4 11 6 1 5 8 7 1 6 6 7 1 7 6 4 1 8 13 12 1 9 7 2 1 10 4 5 2 11 4 3 am 12 2 1 2 13 2 3 am 14 3 12 1 15 6 14 1 16 7 15 1 17 8 16 1 18 8 17 1 19 9 18 1 20 9 19 1 21 10 20 1 22 10 21 1 23 11 22 1 24 11 23 1 25 12 24 1 26 12 25 1 27 13 26 1 28 13 27 1 29 13 28 1 @MOLECULE FDBF03812 31 32 0 0 0 SMALL GASTEIGER @ATOM 1 O -5.6160 -1.9250 0.9680 O.2 1 UNK -0.2749 2 C -5.6950 -0.7110 0.8630 C.2 1 UNK 0.2256 3 N -4.6890 0.2270 1.0020 N.am 1 UNK -0.2417 4 C1 -5.0900 1.5090 0.6780 C.2 1 UNK 0.2256 5 O1 -4.4480 2.5450 0.7730 O.2 1 UNK -0.2749 6 C2 -6.4740 1.4070 0.0770 C.3 1 UNK 0.0472 7 C3 -6.9730 0.0670 0.6300 C.3 1 UNK 0.0472 8 C4 -8.0180 -0.6590 -0.2080 C.3 1 UNK -0.0412 9 C5 -7.7400 -0.6030 -1.7040 C.3 1 UNK -0.0523 10 C6 -7.5340 0.8340 -2.1640 C.3 1 UNK -0.0523 11 C7 -6.3470 1.4620 -1.4490 C.3 1 UNK -0.0412 12 C8 -3.3390 -0.0910 1.4230 C.3 1 UNK 0.0221 13 C9 -0.9970 -0.7560 0.6860 C.3 1 UNK -0.0638 14 C10 -2.4200 -0.3980 0.2450 C.3 1 UNK -0.0395 15 H -7.1593 2.1923 0.3193 H 1 UNK 0.0402 16 H1 -7.5444 0.2044 1.5242 H 1 UNK 0.0402 17 H2 -8.0418 -1.6852 0.0942 H 1 UNK 0.0273 18 H3 -8.9533 -0.1664 -0.0422 H 1 UNK 0.0273 19 H4 -6.8578 -1.1694 -1.9180 H 1 UNK 0.0265 20 H5 -8.5812 -1.0116 -2.2240 H 1 UNK 0.0265 21 H6 -8.4148 1.4018 -1.9479 H 1 UNK 0.0265 22 H7 -7.3414 0.8343 -3.2165 H 1 UNK 0.0265 23 H8 -6.2706 2.4863 -1.7487 H 1 UNK 0.0273 24 H9 -5.4760 0.9024 -1.7195 H 1 UNK 0.0273 25 H10 -2.9410 0.7440 1.9608 H 1 UNK 0.0469 26 H11 -3.3862 -0.9661 2.0369 H 1 UNK 0.0469 27 H12 -0.3974 -0.9611 -0.1761 H 1 UNK 0.0230 28 H13 -1.0255 -1.6213 1.3147 H 1 UNK 0.0230 29 H14 -0.5743 0.0645 1.2274 H 1 UNK 0.0230 30 H15 -2.8272 -1.2229 -0.3015 H 1 UNK 0.0278 31 H16 -2.3604 0.4838 -0.3581 H 1 UNK 0.0278 @BOND 1 10 9 1 2 10 11 1 3 9 8 1 4 11 6 1 5 8 7 1 6 6 7 1 7 6 4 1 8 14 13 1 9 14 12 1 10 7 2 1 11 4 5 2 12 4 3 am 13 2 1 2 14 2 3 am 15 3 12 1 16 6 15 1 17 7 16 1 18 8 17 1 19 8 18 1 20 9 19 1 21 9 20 1 22 10 21 1 23 10 22 1 24 11 23 1 25 11 24 1 26 12 25 1 27 12 26 1 28 13 27 1 29 13 28 1 30 13 29 1 31 14 30 1 32 14 31 1 @MOLECULE FDBF03813 34 35 0 0 0 SMALL GASTEIGER @ATOM 1 O -5.6160 -1.9250 0.9680 O.2 1 UNK -0.2749 2 C -5.6950 -0.7110 0.8630 C.2 1 UNK 0.2256 3 N -4.6890 0.2270 1.0020 N.am 1 UNK -0.2417 4 C1 -5.0900 1.5090 0.6780 C.2 1 UNK 0.2256 5 O1 -4.4480 2.5450 0.7730 O.2 1 UNK -0.2749 6 C2 -6.4740 1.4070 0.0770 C.3 1 UNK 0.0472 7 C3 -6.9730 0.0670 0.6300 C.3 1 UNK 0.0472 8 C4 -8.0180 -0.6590 -0.2080 C.3 1 UNK -0.0412 9 C5 -7.7400 -0.6030 -1.7040 C.3 1 UNK -0.0523 10 C6 -7.5340 0.8340 -2.1640 C.3 1 UNK -0.0523 11 C7 -6.3470 1.4620 -1.4490 C.3 1 UNK -0.0412 12 C8 -3.3390 -0.0910 1.4230 C.3 1 UNK 0.0223 13 C9 -0.9970 -0.7560 0.6860 C.3 1 UNK -0.0545 14 C10 -2.4200 -0.3980 0.2450 C.3 1 UNK -0.0369 15 C11 -0.1150 -1.0890 -0.5160 C.3 1 UNK -0.0652 16 H -7.1593 2.1923 0.3193 H 1 UNK 0.0402 17 H1 -7.5444 0.2044 1.5242 H 1 UNK 0.0402 18 H2 -8.0418 -1.6852 0.0942 H 1 UNK 0.0273 19 H3 -8.9533 -0.1664 -0.0422 H 1 UNK 0.0273 20 H4 -6.8578 -1.1694 -1.9180 H 1 UNK 0.0265 21 H5 -8.5812 -1.0116 -2.2240 H 1 UNK 0.0265 22 H6 -8.4148 1.4018 -1.9479 H 1 UNK 0.0265 23 H7 -7.3414 0.8343 -3.2165 H 1 UNK 0.0265 24 H8 -6.2706 2.4863 -1.7487 H 1 UNK 0.0273 25 H9 -5.4760 0.9024 -1.7195 H 1 UNK 0.0273 26 H10 -2.9410 0.7440 1.9608 H 1 UNK 0.0469 27 H11 -3.3862 -0.9661 2.0369 H 1 UNK 0.0469 28 H12 -0.5741 0.0756 1.2098 H 1 UNK 0.0263 29 H13 -1.0446 -1.6161 1.3207 H 1 UNK 0.0263 30 H14 -2.8272 -1.2229 -0.3015 H 1 UNK 0.0280 31 H15 -2.3604 0.4838 -0.3581 H 1 UNK 0.0280 32 H16 -0.0565 -0.2381 -1.1621 H 1 UNK 0.0230 33 H17 -0.5371 -1.9143 -1.0504 H 1 UNK 0.0230 34 H18 0.8665 -1.3478 -0.1774 H 1 UNK 0.0230 @BOND 1 10 9 1 2 10 11 1 3 9 8 1 4 11 6 1 5 15 13 1 6 8 7 1 7 6 7 1 8 6 4 1 9 14 13 1 10 14 12 1 11 7 2 1 12 4 5 2 13 4 3 am 14 2 1 2 15 2 3 am 16 3 12 1 17 6 16 1 18 7 17 1 19 8 18 1 20 8 19 1 21 9 20 1 22 9 21 1 23 10 22 1 24 10 23 1 25 11 24 1 26 11 25 1 27 12 26 1 28 12 27 1 29 13 28 1 30 13 29 1 31 14 30 1 32 14 31 1 33 15 32 1 34 15 33 1 35 15 34 1 @MOLECULE FDBF03814 22 23 0 0 0 SMALL GASTEIGER @ATOM 1 O -5.6160 -1.9250 0.9680 O.2 1 UNK -0.2751 2 C -5.6950 -0.7110 0.8630 C.2 1 UNK 0.2230 3 N -4.6890 0.2270 1.0020 N.am 1 UNK -0.2559 4 C1 -5.0900 1.5090 0.6780 C.2 1 UNK 0.2230 5 O1 -4.4480 2.5450 0.7730 O.2 1 UNK -0.2751 6 C2 -6.4740 1.4070 0.0770 C.3 1 UNK 0.0470 7 C3 -6.9730 0.0670 0.6300 C.3 1 UNK 0.0470 8 C4 -8.0180 -0.6590 -0.2080 C.3 1 UNK -0.0412 9 C5 -7.7400 -0.6030 -1.7040 C.3 1 UNK -0.0523 10 C6 -7.5340 0.8340 -2.1640 C.3 1 UNK -0.0523 11 C7 -6.3470 1.4620 -1.4490 C.3 1 UNK -0.0412 12 H -3.7782 0.0039 1.3018 H 1 UNK 0.1575 13 H1 -7.1593 2.1923 0.3193 H 1 UNK 0.0402 14 H2 -7.5444 0.2044 1.5242 H 1 UNK 0.0402 15 H3 -8.9718 -0.2106 -0.0234 H 1 UNK 0.0273 16 H4 -7.9926 -1.6894 0.0793 H 1 UNK 0.0273 17 H5 -8.5707 -1.0240 -2.2309 H 1 UNK 0.0265 18 H6 -6.8485 -1.1587 -1.9075 H 1 UNK 0.0265 19 H7 -8.4148 1.4018 -1.9479 H 1 UNK 0.0265 20 H8 -7.3414 0.8343 -3.2165 H 1 UNK 0.0265 21 H9 -5.4591 0.9390 -1.7369 H 1 UNK 0.0273 22 H10 -6.3104 2.4934 -1.7316 H 1 UNK 0.0273 @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 6 11 1 9 7 8 1 10 8 9 1 11 9 10 1 12 10 11 1 13 3 12 1 14 6 13 1 15 7 14 1 16 8 15 1 17 8 16 1 18 9 17 1 19 9 18 1 20 10 19 1 21 10 20 1 22 11 21 1 23 11 22 1 @MOLECULE FDBF03815 17 16 0 0 0 SMALL GASTEIGER @ATOM 1 C 10.7450 -8.4830 -0.0810 C.3 1 UNK 0.2296 2 Cl 11.1500 -8.1910 1.6160 Cl 1 UNK -0.0777 3 Cl1 9.6750 -7.1860 -0.6210 Cl 1 UNK -0.0777 4 Cl2 9.8800 -10.0160 -0.2520 Cl 1 UNK -0.0777 5 C1 12.8590 -10.2200 0.1580 C.3 1 UNK -0.0364 6 C2 12.9690 -11.6330 -0.4460 C.3 1 UNK -0.0245 7 N 12.9940 -9.2290 -0.8830 N.4 1 UNK 0.2298 8 C3 11.9820 -8.4560 -0.9450 C.3 1 UNK 0.0142 9 H 11.9058 -10.1097 0.6314 H 1 UNK 0.0811 10 H1 13.6384 -10.0830 0.8781 H 1 UNK 0.0811 11 H2 12.1911 -11.7743 -1.1670 H 1 UNK 0.0281 12 H3 12.8715 -12.3618 0.3314 H 1 UNK 0.0281 13 H4 13.9209 -11.7444 -0.9219 H 1 UNK 0.0281 14 H5 13.8252 -8.6679 -0.6969 H 1 UNK 0.2015 15 H6 13.0694 -9.7189 -1.7744 H 1 UNK 0.2015 16 H7 11.6177 -8.5643 -1.9452 H 1 UNK 0.0856 17 H8 12.4320 -7.5650 -0.5598 H 1 UNK 0.0856 @BOND 1 8 7 1 2 8 1 1 3 7 5 1 4 3 1 1 5 6 5 1 6 4 1 1 7 1 2 1 8 5 9 1 9 5 10 1 10 6 11 1 11 6 12 1 12 6 13 1 13 7 14 1 14 7 15 1 15 8 16 1 16 8 17 1 @MOLECULE FDBF03816 20 19 0 0 0 SMALL GASTEIGER @ATOM 1 C 10.7450 -8.4830 -0.0810 C.3 1 UNK 0.2296 2 Cl 11.1500 -8.1910 1.6160 Cl 1 UNK -0.0777 3 Cl1 9.6750 -7.1860 -0.6210 Cl 1 UNK -0.0777 4 Cl2 9.8800 -10.0160 -0.2520 Cl 1 UNK -0.0777 5 C1 12.8590 -10.2200 0.1580 C.3 1 UNK -0.0283 6 C2 12.9690 -11.6330 -0.4460 C.3 1 UNK -0.0219 7 N 12.9940 -9.2290 -0.8830 N.4 1 UNK 0.2318 8 C3 11.9820 -8.4560 -0.9450 C.3 1 UNK 0.0145 9 C4 13.9330 -10.0180 1.2460 C.3 1 UNK -0.0219 10 H 11.8971 -10.1087 0.6132 H 1 UNK 0.0845 11 H1 13.9291 -11.7517 -0.9033 H 1 UNK 0.0284 12 H2 12.2042 -11.7667 -1.1823 H 1 UNK 0.0284 13 H3 12.8501 -12.3620 0.3281 H 1 UNK 0.0284 14 H4 13.8252 -8.6679 -0.6969 H 1 UNK 0.2017 15 H5 13.0694 -9.7189 -1.7744 H 1 UNK 0.2017 16 H6 11.6177 -8.5643 -1.9452 H 1 UNK 0.0856 17 H7 12.4320 -7.5650 -0.5598 H 1 UNK 0.0856 18 H8 14.9051 -10.1252 0.8119 H 1 UNK 0.0284 19 H9 13.8033 -10.7501 2.0155 H 1 UNK 0.0284 20 H10 13.8358 -9.0385 1.6656 H 1 UNK 0.0284 @BOND 1 8 7 1 2 8 1 1 3 7 5 1 4 3 1 1 5 6 5 1 6 4 1 1 7 1 2 1 8 5 9 1 9 5 10 1 10 6 11 1 11 6 12 1 12 6 13 1 13 7 14 1 14 7 15 1 15 8 16 1 16 8 17 1 17 9 18 1 18 9 19 1 19 9 20 1 @MOLECULE FDBF03817 20 20 0 0 0 SMALL GASTEIGER @ATOM 1 N 12.5550 -9.0160 0.0170 N.am 1 UNK -0.2828 2 C 13.8180 -9.1400 0.4730 C.2 1 UNK 0.2142 3 C1 14.4050 -7.9250 1.1280 C.3 1 UNK 0.0125 4 O 14.4890 -10.1560 0.3770 O.2 1 UNK -0.2758 5 C2 10.5260 -10.9830 -2.3930 C.ar 1 UNK -0.0598 6 C3 10.5430 -12.2460 -1.7980 C.ar 1 UNK -0.0582 7 C4 11.1880 -12.4310 -0.5730 C.ar 1 UNK -0.0183 8 C5 11.8220 -11.3550 0.0560 C.ar 1 UNK 0.1380 9 C6 11.8570 -10.1040 -0.5690 C.ar 1 UNK 0.0753 10 C7 11.1870 -9.9160 -1.7800 C.ar 1 UNK -0.0369 11 O1 12.4060 -11.5360 1.3040 O.3 1 UNK -0.5049 12 H 12.1035 -8.1444 0.0929 H 1 UNK 0.1549 13 H1 13.6837 -7.1347 1.1252 H 1 UNK 0.0323 14 H2 15.2759 -7.6150 0.5892 H 1 UNK 0.0323 15 H3 14.6742 -8.1586 2.1369 H 1 UNK 0.0323 16 H4 10.0260 -10.8380 -3.2841 H 1 UNK 0.0618 17 H5 10.0794 -13.0422 -2.2629 H 1 UNK 0.0619 18 H6 11.1967 -13.3636 -0.1312 H 1 UNK 0.0655 19 H7 11.1803 -8.9844 -2.2240 H 1 UNK 0.0637 20 H8 12.3786 -12.3768 1.7166 H 1 UNK 0.2922 @BOND 1 5 6 ar 2 5 10 ar 3 6 7 ar 4 10 9 ar 5 7 8 ar 6 9 1 1 7 9 8 ar 8 1 2 am 9 8 11 1 10 4 2 2 11 2 3 1 12 1 12 1 13 3 13 1 14 3 14 1 15 3 15 1 16 5 16 1 17 6 17 1 18 7 18 1 19 10 19 1 20 11 20 1 @MOLECULE FDBF03818 19 19 0 0 0 SMALL GASTEIGER @ATOM 1 O -1.8100 -2.3050 0.3880 O.2 1 UNK -0.2795 2 C -1.6310 -1.1570 0.7980 C.2 1 UNK 0.2002 3 N -2.5740 -0.3660 1.4350 N.am 1 UNK -0.3137 4 C1 -3.9260 -0.8000 1.7050 C.3 1 UNK 0.0393 5 F -4.8970 1.7950 1.1320 F 1 UNK -0.2051 6 C2 -5.2920 0.7960 0.3320 C.ar 1 UNK 0.1308 7 C3 -4.8500 -0.5080 0.5590 C.ar 1 UNK 0.0050 8 C4 -5.2660 -1.5420 -0.2800 C.ar 1 UNK -0.0516 9 C5 -6.1250 -1.2720 -1.3460 C.ar 1 UNK -0.0260 10 C6 -6.5680 0.0310 -1.5730 C.ar 1 UNK 0.1261 11 F1 -7.3920 0.2900 -2.5960 F 1 UNK -0.2054 12 C7 -6.1510 1.0650 -0.7340 C.ar 1 UNK 0.0091 13 H -0.6947 -0.7476 0.6541 H 1 UNK 0.1251 14 H1 -2.3091 0.5389 1.7184 H 1 UNK 0.1488 15 H2 -3.9208 -1.8548 1.8844 H 1 UNK 0.0512 16 H3 -4.2806 -0.2636 2.5602 H 1 UNK 0.0512 17 H4 -4.9386 -2.5062 -0.1123 H 1 UNK 0.0623 18 H5 -6.4327 -2.0368 -1.9668 H 1 UNK 0.0646 19 H6 -6.4781 2.0292 -0.9021 H 1 UNK 0.0675 @BOND 1 11 10 1 2 10 9 ar 3 10 12 ar 4 9 8 ar 5 12 6 ar 6 8 7 ar 7 6 7 ar 8 6 5 1 9 1 2 2 10 7 4 1 11 2 3 am 12 3 4 1 13 2 13 1 14 3 14 1 15 4 15 1 16 4 16 1 17 8 17 1 18 9 18 1 19 12 19 1 @MOLECULE FDBF03819 17 18 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.7230 0.4580 -1.4590 C.3 1 UNK 0.0324 2 N -2.5430 -0.2380 -1.0000 N.ar 1 UNK -0.2495 3 N1 -1.3400 0.3520 -1.1160 N.ar 1 UNK -0.1774 4 C1 -0.4990 -0.5550 -0.6080 C.ar 1 UNK 0.0587 5 C2 -1.1550 -1.7220 -0.1680 C.ar 1 UNK 0.0386 6 C3 -2.4930 -1.4800 -0.4400 C.ar 1 UNK 0.1579 7 N2 -3.5360 -2.2950 -0.2030 N.ar 1 UNK -0.2359 8 C4 -3.1590 -3.4650 0.3660 C.ar 1 UNK 0.0300 9 C5 -1.8580 -3.8350 0.6900 C.ar 1 UNK -0.0428 10 C6 -0.8170 -2.9460 0.4210 C.ar 1 UNK -0.0481 11 H -3.4437 1.4140 -1.8500 H 1 UNK 0.0473 12 H1 -4.3995 0.5911 -0.6407 H 1 UNK 0.0473 13 H2 -4.1997 -0.1157 -2.2262 H 1 UNK 0.0473 14 H3 0.5216 -0.4153 -0.5449 H 1 UNK 0.0854 15 H4 -3.9060 -4.1445 0.5787 H 1 UNK 0.0830 16 H5 -1.6659 -4.7522 1.1223 H 1 UNK 0.0633 17 H6 0.1621 -3.1812 0.6470 H 1 UNK 0.0626 @BOND 1 1 2 1 2 3 2 ar 3 3 4 ar 4 2 6 ar 5 4 5 ar 6 6 7 ar 7 6 5 ar 8 7 8 ar 9 5 10 ar 10 8 9 ar 11 10 9 ar 12 1 11 1 13 1 12 1 14 1 13 1 15 4 14 1 16 8 15 1 17 9 16 1 18 10 17 1 @MOLECULE FDBF03820 27 29 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.7230 0.4580 -1.4590 C.3 1 UNK 0.0714 2 F -5.6860 -0.5390 0.3130 F 1 UNK -0.2051 3 C1 -5.2910 0.7320 0.4710 C.ar 1 UNK 0.1283 4 C2 -4.3310 1.2900 -0.3620 C.ar 1 UNK 0.0091 5 C3 -3.9220 2.6070 -0.2000 C.ar 1 UNK -0.0541 6 C4 -4.4840 3.3810 0.8150 C.ar 1 UNK -0.0613 7 C5 -5.4500 2.8310 1.6580 C.ar 1 UNK -0.0590 8 C6 -5.8530 1.5070 1.4860 C.ar 1 UNK -0.0261 9 N -2.5430 -0.2380 -1.0000 N.ar 1 UNK -0.2419 10 N1 -1.3400 0.3520 -1.1160 N.ar 1 UNK -0.1769 11 C7 -0.4990 -0.5550 -0.6080 C.ar 1 UNK 0.0587 12 C8 -1.1550 -1.7220 -0.1680 C.ar 1 UNK 0.0386 13 C9 -2.4930 -1.4800 -0.4400 C.ar 1 UNK 0.1585 14 N2 -3.5360 -2.2950 -0.2030 N.ar 1 UNK -0.2359 15 C10 -3.1590 -3.4650 0.3660 C.ar 1 UNK 0.0300 16 C11 -1.8580 -3.8350 0.6900 C.ar 1 UNK -0.0428 17 C12 -0.8170 -2.9460 0.4210 C.ar 1 UNK -0.0481 18 H -4.4434 -0.2599 -1.7915 H 1 UNK 0.0560 19 H1 -3.4398 1.1100 -2.2588 H 1 UNK 0.0560 20 H2 -3.2074 3.0101 -0.8260 H 1 UNK 0.0622 21 H3 -4.1853 4.3606 0.9425 H 1 UNK 0.0618 22 H4 -5.8663 3.4038 2.4087 H 1 UNK 0.0618 23 H5 -6.5674 1.1002 2.1099 H 1 UNK 0.0646 24 H6 0.5216 -0.4153 -0.5449 H 1 UNK 0.0854 25 H7 -3.9060 -4.1445 0.5787 H 1 UNK 0.0830 26 H8 -1.6659 -4.7522 1.1223 H 1 UNK 0.0633 27 H9 0.1621 -3.1812 0.6470 H 1 UNK 0.0626 @BOND 1 1 9 1 2 1 4 1 3 10 9 ar 4 10 11 ar 5 9 13 ar 6 11 12 ar 7 13 14 ar 8 13 12 ar 9 4 5 ar 10 4 3 ar 11 14 15 ar 12 5 6 ar 13 12 17 ar 14 2 3 1 15 15 16 ar 16 17 16 ar 17 3 8 ar 18 6 7 ar 19 8 7 ar 20 1 18 1 21 1 19 1 22 5 20 1 23 6 21 1 24 7 22 1 25 8 23 1 26 11 24 1 27 15 25 1 28 16 26 1 29 17 27 1 @MOLECULE FDBF03821 14 15 0 0 0 SMALL GASTEIGER @ATOM 1 N -2.5430 -0.2380 -1.0000 N.ar 1 UNK -0.2602 2 N1 -1.3400 0.3520 -1.1160 N.ar 1 UNK -0.1799 3 C -0.4990 -0.5550 -0.6080 C.ar 1 UNK 0.0584 4 C1 -1.1550 -1.7220 -0.1680 C.ar 1 UNK 0.0384 5 C2 -2.4930 -1.4800 -0.4400 C.ar 1 UNK 0.1556 6 N2 -3.5360 -2.2950 -0.2030 N.ar 1 UNK -0.2361 7 C3 -3.1590 -3.4650 0.3660 C.ar 1 UNK 0.0300 8 C4 -1.8580 -3.8350 0.6900 C.ar 1 UNK -0.0428 9 C5 -0.8170 -2.9460 0.4210 C.ar 1 UNK -0.0481 10 H -3.3814 0.1873 -1.2922 H 1 UNK 0.1905 11 H1 0.5216 -0.4153 -0.5449 H 1 UNK 0.0854 12 H2 -3.9060 -4.1445 0.5787 H 1 UNK 0.0830 13 H3 -1.6659 -4.7522 1.1223 H 1 UNK 0.0633 14 H4 0.1621 -3.1812 0.6470 H 1 UNK 0.0626 @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 1 10 1 12 3 11 1 13 7 12 1 14 8 13 1 15 9 14 1 @MOLECULE FDBF03822 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 O -3.6260 1.2490 -0.0370 O.2 1 UNK -0.2485 2 Br -8.8880 -1.4670 0.2920 Br 1 UNK -0.0764 3 C -7.2240 -0.6090 0.1870 C.3 1 UNK 0.0809 4 C1 -6.6150 -0.0490 1.2920 C.2 1 UNK 0.0180 5 N -5.4200 0.5750 1.2540 N.am 1 UNK -0.1726 6 C2 -4.8410 0.6200 0.0390 C.2 1 UNK 0.3461 7 N1 -5.3300 0.1150 -1.1100 N.am 1 UNK -0.1726 8 C3 -6.5280 -0.4950 -0.9990 C.2 1 UNK 0.0180 9 H -8.1691 -1.1082 0.2361 H 1 UNK 0.0530 10 H1 -7.1023 -0.1114 2.1996 H 1 UNK 0.0771 11 H2 -6.9482 -0.8998 -1.8502 H 1 UNK 0.0771 @BOND 1 7 8 2 2 7 6 1 3 8 3 1 4 1 6 2 5 6 5 1 6 3 2 1 7 3 4 1 8 5 4 2 9 3 9 1 10 4 10 1 11 8 11 1 @MOLECULE FDBF03823 14 14 0 0 0 SMALL GASTEIGER @ATOM 1 O -3.6260 1.2490 -0.0370 O.3 1 UNK -0.4657 2 Br -8.8880 -1.4670 0.2920 Br 1 UNK -0.0472 3 C -7.2240 -0.6090 0.1870 C.ar 1 UNK 0.0543 4 C1 -6.6150 -0.0490 1.2920 C.ar 1 UNK 0.0483 5 N -5.4200 0.5750 1.2540 N.ar 1 UNK -0.2023 6 C2 -4.8410 0.6200 0.0390 C.ar 1 UNK 0.3177 7 N1 -5.3300 0.1150 -1.1100 N.ar 1 UNK -0.2023 8 C3 -6.5280 -0.4950 -0.9990 C.ar 1 UNK 0.0483 9 C4 -3.1070 1.7870 1.1730 C.3 1 UNK 0.0819 10 H -7.1023 -0.1114 2.1996 H 1 UNK 0.0843 11 H1 -6.9482 -0.8998 -1.8502 H 1 UNK 0.0843 12 H2 -2.1607 2.2482 0.9813 H 1 UNK 0.0661 13 H3 -2.9824 1.0010 1.8883 H 1 UNK 0.0661 14 H4 -3.7875 2.5166 1.5597 H 1 UNK 0.0661 @BOND 1 7 8 ar 2 7 6 ar 3 8 3 ar 4 1 6 1 5 1 9 1 6 6 5 ar 7 3 2 1 8 3 4 ar 9 5 4 ar 10 4 10 1 11 8 11 1 12 9 12 1 13 9 13 1 14 9 14 1 @MOLECULE FDBF03824 17 17 0 0 0 SMALL GASTEIGER @ATOM 1 N 2.9010 2.7240 -0.5350 N.ar 1 UNK -0.2435 2 C 2.5680 1.4250 -0.6890 C.ar 1 UNK 0.0343 3 C1 1.3210 0.9130 -0.3930 C.ar 1 UNK 0.0181 4 C2 0.4000 1.8230 0.0850 C.ar 1 UNK 0.2175 5 N1 0.6650 3.1340 0.2640 N.ar 1 UNK -0.2014 6 C3 1.9160 3.5100 -0.0610 C.ar 1 UNK 0.1197 7 C4 -1.7560 2.4170 0.8940 C.3 1 UNK 0.0884 8 C5 -3.1070 1.7870 1.1730 C.3 1 UNK -0.0306 9 O -0.8680 1.4170 0.4080 O.3 1 UNK -0.4766 10 H 3.2869 0.7778 -1.0486 H 1 UNK 0.0832 11 H1 1.0922 -0.0852 -0.5208 H 1 UNK 0.0686 12 H2 2.1447 4.5082 0.0669 H 1 UNK 0.1048 13 H3 -1.8646 3.1875 0.1595 H 1 UNK 0.0694 14 H4 -1.3632 2.8416 1.7942 H 1 UNK 0.0694 15 H5 -3.4963 1.3637 0.2707 H 1 UNK 0.0262 16 H6 -3.7810 2.5345 1.5360 H 1 UNK 0.0262 17 H7 -2.9969 1.0183 1.9091 H 1 UNK 0.0262 @BOND 1 2 1 ar 2 2 3 ar 3 1 6 ar 4 3 4 ar 5 6 5 ar 6 4 5 ar 7 4 9 1 8 9 7 1 9 7 8 1 10 2 10 1 11 3 11 1 12 6 12 1 13 7 13 1 14 7 14 1 15 8 15 1 16 8 16 1 17 8 17 1 @MOLECULE FDBF03825 17 17 0 0 0 SMALL GASTEIGER @ATOM 1 O -3.6260 1.2490 -0.0370 O.3 1 UNK -0.4627 2 C -1.7560 2.4170 0.8940 C.3 1 UNK -0.0306 3 C1 -3.1070 1.7870 1.1730 C.3 1 UNK 0.0899 4 Br -8.8880 -1.4670 0.2920 Br 1 UNK -0.0472 5 C2 -7.2240 -0.6090 0.1870 C.ar 1 UNK 0.0543 6 C3 -6.6150 -0.0490 1.2920 C.ar 1 UNK 0.0483 7 N -5.4200 0.5750 1.2540 N.ar 1 UNK -0.2022 8 C4 -4.8410 0.6200 0.0390 C.ar 1 UNK 0.3179 9 N1 -5.3300 0.1150 -1.1100 N.ar 1 UNK -0.2022 10 C5 -6.5280 -0.4950 -0.9990 C.ar 1 UNK 0.0483 11 H -1.3585 2.8244 1.8000 H 1 UNK 0.0262 12 H1 -1.8690 3.1979 0.1713 H 1 UNK 0.0262 13 H2 -1.0873 1.6732 0.5139 H 1 UNK 0.0262 14 H3 -2.9959 1.0049 1.8947 H 1 UNK 0.0695 15 H4 -3.7783 2.5265 1.5569 H 1 UNK 0.0695 16 H5 -7.1023 -0.1114 2.1996 H 1 UNK 0.0843 17 H6 -6.9482 -0.8998 -1.8502 H 1 UNK 0.0843 @BOND 1 9 10 ar 2 9 8 ar 3 10 5 ar 4 1 8 1 5 1 3 1 6 8 7 ar 7 5 4 1 8 5 6 ar 9 2 3 1 10 7 6 ar 11 2 11 1 12 2 12 1 13 2 13 1 14 3 14 1 15 3 15 1 16 6 16 1 17 10 17 1 @MOLECULE FDBF03826 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 Br -8.8880 -1.4670 0.2920 Br 1 UNK -0.0472 2 C -7.2240 -0.6090 0.1870 C.ar 1 UNK 0.0540 3 C1 -6.6150 -0.0490 1.2920 C.ar 1 UNK 0.0447 4 N -5.4200 0.5750 1.2540 N.ar 1 UNK -0.2426 5 C2 -4.8410 0.6200 0.0390 C.ar 1 UNK 0.1159 6 N1 -5.3300 0.1150 -1.1100 N.ar 1 UNK -0.2426 7 C3 -6.5280 -0.4950 -0.9990 C.ar 1 UNK 0.0447 8 H -7.1023 -0.1114 2.1996 H 1 UNK 0.0842 9 H1 -3.9249 1.0917 -0.0179 H 1 UNK 0.1047 10 H2 -6.9482 -0.8998 -1.8502 H 1 UNK 0.0842 @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 3 8 1 9 5 9 1 10 7 10 1 @MOLECULE FDBF03827 20 20 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.0320 2.3400 -0.7860 C.3 1 UNK -0.0361 2 F 4.3210 2.4860 -0.7510 F 1 UNK -0.2370 3 C1 3.6000 1.4170 -1.2090 C.3 1 UNK 0.1598 4 C2 2.3140 1.9350 -1.8220 C.3 1 UNK 0.1166 5 C3 1.5360 2.3230 -0.5760 C.3 1 UNK 0.0849 6 O 1.8750 1.3410 0.4190 O.3 1 UNK -0.3710 7 C4 3.0840 0.6680 0.0160 C.3 1 UNK 0.0843 8 O1 2.5150 3.0420 -2.6760 O.3 1 UNK -0.3860 9 C5 4.4980 0.6430 -2.1540 C.3 1 UNK -0.0262 10 H -0.2165 3.0713 -1.5265 H 1 UNK 0.0255 11 H1 -0.4540 2.5857 0.1351 H 1 UNK 0.0255 12 H2 -0.2932 1.3750 -1.1145 H 1 UNK 0.0255 13 H3 1.8257 1.2234 -2.4545 H 1 UNK 0.0652 14 H4 1.7970 3.3202 -0.2891 H 1 UNK 0.0620 15 H5 3.8076 0.7020 0.8035 H 1 UNK 0.0592 16 H6 2.9012 -0.3627 -0.2056 H 1 UNK 0.0592 17 H7 2.9592 3.7517 -2.1862 H 1 UNK 0.2100 18 H8 4.7901 1.2751 -2.9664 H 1 UNK 0.0262 19 H9 3.9684 -0.2052 -2.5347 H 1 UNK 0.0262 20 H10 5.3692 0.3128 -1.6279 H 1 UNK 0.0262 @BOND 1 8 4 1 2 9 3 1 3 4 3 1 4 4 5 1 5 3 2 1 6 3 7 1 7 1 5 1 8 5 6 1 9 7 6 1 10 1 10 1 11 1 11 1 12 1 12 1 13 4 13 1 14 5 14 1 15 7 15 1 16 7 16 1 17 8 17 1 18 9 18 1 19 9 19 1 20 9 20 1 @MOLECULE FDBF03828 23 22 0 0 0 SMALL GASTEIGER @ATOM 1 C -4.1070 1.2810 -0.7480 C.3 1 UNK 0.0715 2 C1 -5.1520 1.9010 -1.6660 C.3 1 UNK -0.0112 3 N -2.9730 2.1830 -0.6140 N.4 1 UNK 0.2286 4 O -4.3540 -1.0570 -0.8200 O.3 1 UNK -0.4580 5 C2 -3.6020 -0.0300 -1.3200 C.2 1 UNK 0.3559 6 O1 -2.6680 -0.1500 -2.1020 O.2 1 UNK -0.2444 7 C3 -3.9890 -2.3660 -1.2690 C.3 1 UNK 0.0977 8 C4 -4.7450 -2.6850 -2.5500 C.3 1 UNK -0.0280 9 C5 -4.2870 -3.3740 -0.1690 C.3 1 UNK -0.0280 10 H -4.5637 1.1066 0.2038 H 1 UNK 0.0965 11 H1 -4.7184 2.0854 -2.6267 H 1 UNK 0.0290 12 H2 -5.4935 2.8239 -1.2457 H 1 UNK 0.0290 13 H3 -5.9784 1.2294 -1.7706 H 1 UNK 0.0290 14 H4 -2.5512 2.3372 -1.5298 H 1 UNK 0.2002 15 H5 -2.2826 1.7703 0.0132 H 1 UNK 0.2002 16 H6 -3.2904 3.0737 -0.2315 H 1 UNK 0.2002 17 H7 -2.9419 -2.4129 -1.4840 H 1 UNK 0.0728 18 H8 -5.7976 -2.6449 -2.3623 H 1 UNK 0.0265 19 H9 -4.4797 -3.6657 -2.8859 H 1 UNK 0.0265 20 H10 -4.4894 -1.9688 -3.3028 H 1 UNK 0.0265 21 H11 -5.3306 -3.3475 0.0659 H 1 UNK 0.0265 22 H12 -3.7187 -3.1281 0.7036 H 1 UNK 0.0265 23 H13 -4.0213 -4.3552 -0.5029 H 1 UNK 0.0265 @BOND 1 8 7 1 2 6 5 2 3 2 1 1 4 5 4 1 5 5 1 1 6 7 4 1 7 7 9 1 8 1 3 1 9 1 10 1 10 2 11 1 11 2 12 1 12 2 13 1 13 3 14 1 14 3 15 1 15 3 16 1 16 7 17 1 17 8 18 1 18 8 19 1 19 8 20 1 20 9 21 1 21 9 22 1 22 9 23 1 @MOLECULE FDBF03829 20 20 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.0460 0.1400 2.2000 C.ar 1 UNK 0.1294 2 C1 -0.8340 -1.2280 2.3760 C.ar 1 UNK -0.0195 3 C2 -0.1070 -1.6850 3.4740 C.ar 1 UNK -0.0583 4 C3 0.4090 -0.7750 4.3970 C.ar 1 UNK -0.0615 5 C4 0.1970 0.5920 4.2210 C.ar 1 UNK -0.0583 6 C5 -0.5300 1.0500 3.1220 C.ar 1 UNK -0.0195 7 C6 0.0320 2.3400 -0.7860 C.3 1 UNK 0.0462 8 P -2.0850 2.1420 0.7880 P.3 1 UNK 0.3963 9 O -0.5970 2.7020 0.4330 O.3 1 UNK -0.3054 10 O1 -1.7600 0.5880 1.1210 O.3 1 UNK -0.4264 11 O2 -2.6510 2.8750 1.9780 O.3 1 UNK -0.3180 12 H -1.2155 -1.9013 1.6932 H 1 UNK 0.0654 13 H1 0.0496 -2.6967 3.6042 H 1 UNK 0.0619 14 H2 0.9474 -1.1134 5.2098 H 1 UNK 0.0618 15 H3 0.5781 1.2652 4.9041 H 1 UNK 0.0619 16 H4 -0.6858 2.0618 2.9914 H 1 UNK 0.0654 17 H5 0.9960 2.8011 -0.8406 H 1 UNK 0.0529 18 H6 -0.5680 2.6694 -1.6085 H 1 UNK 0.0529 19 H7 0.1423 1.2765 -0.8284 H 1 UNK 0.0529 20 H8 -2.8298 3.7968 1.7348 H 1 UNK 0.2202 @BOND 1 7 9 1 2 9 8 1 3 8 10 1 4 8 11 1 5 10 1 1 6 1 2 ar 7 1 6 ar 8 2 3 ar 9 6 5 ar 10 3 4 ar 11 5 4 ar 12 2 12 1 13 3 13 1 14 4 14 1 15 5 15 1 16 6 16 1 17 7 17 1 18 7 18 1 19 7 19 1 20 11 20 1 @MOLECULE FDBF03830 18 17 0 0 0 SMALL GASTEIGER @ATOM 1 C -4.1070 1.2810 -0.7480 C.3 1 UNK 0.0034 2 C1 -5.1520 1.9010 -1.6660 C.3 1 UNK -0.0521 3 N -2.9730 2.1830 -0.6140 N.3 1 UNK -0.2228 4 C2 0.0320 2.3400 -0.7860 C.3 1 UNK 0.0469 5 P -2.0850 2.1420 0.7880 P.3 1 UNK 0.4052 6 O -0.5970 2.7020 0.4330 O.3 1 UNK -0.2997 7 O1 -1.7600 0.5880 1.1210 O.2 1 UNK -0.2400 8 O2 -2.6510 2.8750 1.9780 O.3 1 UNK -0.3122 9 H -3.7753 0.3523 -1.1632 H 1 UNK 0.0427 10 H1 -4.5393 1.1105 0.2158 H 1 UNK 0.0427 11 H2 -4.7224 2.0727 -2.6308 H 1 UNK 0.0242 12 H3 -5.4834 2.8306 -1.2526 H 1 UNK 0.0242 13 H4 -5.9845 1.2353 -1.7596 H 1 UNK 0.0242 14 H5 -3.3309 3.1328 -0.7153 H 1 UNK 0.1335 15 H6 0.9960 2.8011 -0.8406 H 1 UNK 0.0529 16 H7 -0.5680 2.6694 -1.6085 H 1 UNK 0.0529 17 H8 0.1423 1.2765 -0.8284 H 1 UNK 0.0529 18 H9 -2.8298 3.7968 1.7348 H 1 UNK 0.2210 @BOND 1 2 1 1 2 4 6 1 3 1 3 1 4 3 5 1 5 6 5 1 6 5 7 2 7 5 8 1 8 1 9 1 9 1 10 1 10 2 11 1 11 2 12 1 12 2 13 1 13 3 14 1 14 4 15 1 15 4 16 1 16 4 17 1 17 8 18 1 @MOLECULE FDBF03831 17 17 0 0 0 SMALL GASTEIGER @ATOM 1 F 4.3210 2.4860 -0.7510 F 1 UNK -0.2370 2 C 3.6000 1.4170 -1.2090 C.3 1 UNK 0.1596 3 C1 2.3140 1.9350 -1.8220 C.3 1 UNK 0.1140 4 C2 1.5360 2.3230 -0.5760 C.3 1 UNK 0.0768 5 O 1.8750 1.3410 0.4190 O.3 1 UNK -0.3739 6 C3 3.0840 0.6680 0.0160 C.3 1 UNK 0.0839 7 O1 2.5150 3.0420 -2.6760 O.3 1 UNK -0.3863 8 C4 4.4980 0.6430 -2.1540 C.3 1 UNK -0.0262 9 H 1.8257 1.2234 -2.4545 H 1 UNK 0.0649 10 H1 0.4844 2.3063 -0.7730 H 1 UNK 0.0587 11 H2 1.7800 3.3130 -0.2516 H 1 UNK 0.0587 12 H3 3.8076 0.7020 0.8035 H 1 UNK 0.0592 13 H4 2.9012 -0.3627 -0.2056 H 1 UNK 0.0592 14 H5 2.9592 3.7517 -2.1862 H 1 UNK 0.2100 15 H6 4.7901 1.2751 -2.9664 H 1 UNK 0.0262 16 H7 3.9684 -0.2052 -2.5347 H 1 UNK 0.0262 17 H8 5.3692 0.3128 -1.6279 H 1 UNK 0.0262 @BOND 1 1 2 1 2 2 3 1 3 2 6 1 4 2 8 1 5 3 7 1 6 3 4 1 7 4 5 1 8 5 6 1 9 3 9 1 10 4 10 1 11 4 11 1 12 6 12 1 13 6 13 1 14 7 14 1 15 8 15 1 16 8 16 1 17 8 17 1 @MOLECULE FDBF03832 21 20 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.2080 0.0080 0.1040 C.3 1 UNK -0.0019 2 C1 -1.1500 -0.8250 -1.1780 C.3 1 UNK -0.0195 3 C2 -2.3080 1.0920 0.0590 C.3 1 UNK 0.0866 4 O -2.2890 1.8600 1.2650 O.3 1 UNK -0.3895 5 N 0.1030 0.6430 0.2910 N.4 1 UNK 0.2304 6 C3 1.1430 -0.3630 0.4180 C.3 1 UNK -0.0362 7 C4 0.8630 -1.2580 1.6250 C.3 1 UNK -0.0245 8 H -1.4489 -0.6417 0.9193 H 1 UNK 0.0870 9 H1 -0.9098 -0.1903 -2.0052 H 1 UNK 0.0285 10 H2 -2.1005 -1.2865 -1.3468 H 1 UNK 0.0285 11 H3 -0.3992 -1.5808 -1.0786 H 1 UNK 0.0285 12 H4 -3.2637 0.6226 -0.0469 H 1 UNK 0.0613 13 H5 -2.1275 1.7405 -0.7727 H 1 UNK 0.0613 14 H6 -2.4522 1.2765 2.0225 H 1 UNK 0.2097 15 H7 0.0822 1.2127 1.1368 H 1 UNK 0.2017 16 H8 0.3057 1.2258 -0.5212 H 1 UNK 0.2017 17 H9 2.0889 0.1201 0.5475 H 1 UNK 0.0811 18 H10 1.1593 -0.9637 -0.4673 H 1 UNK 0.0811 19 H11 0.8454 -0.6627 2.5140 H 1 UNK 0.0281 20 H12 1.6317 -1.9979 1.7063 H 1 UNK 0.0281 21 H13 -0.0841 -1.7399 1.4996 H 1 UNK 0.0281 @BOND 1 2 1 1 2 3 1 1 3 3 4 1 4 1 5 1 5 5 6 1 6 6 7 1 7 1 8 1 8 2 9 1 9 2 10 1 10 2 11 1 11 3 12 1 12 3 13 1 13 4 14 1 14 5 15 1 15 5 16 1 16 6 17 1 17 6 18 1 18 7 19 1 19 7 20 1 20 7 21 1 @MOLECULE FDBF03833 24 23 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.2080 0.0080 0.1040 C.3 1 UNK -0.0017 2 C1 -1.1500 -0.8250 -1.1780 C.3 1 UNK -0.0195 3 C2 -2.3080 1.0920 0.0590 C.3 1 UNK 0.0866 4 O -2.2890 1.8600 1.2650 O.3 1 UNK -0.3895 5 N 0.1030 0.6430 0.2910 N.4 1 UNK 0.2324 6 C3 2.5020 0.3290 0.5260 C.3 1 UNK -0.0219 7 C4 1.1430 -0.3630 0.4180 C.3 1 UNK -0.0281 8 C5 0.8630 -1.2580 1.6250 C.3 1 UNK -0.0219 9 H -1.4489 -0.6417 0.9193 H 1 UNK 0.0871 10 H1 -0.9098 -0.1903 -2.0052 H 1 UNK 0.0285 11 H2 -2.1005 -1.2865 -1.3468 H 1 UNK 0.0285 12 H3 -0.3992 -1.5808 -1.0786 H 1 UNK 0.0285 13 H4 -3.2637 0.6226 -0.0469 H 1 UNK 0.0613 14 H5 -2.1275 1.7405 -0.7727 H 1 UNK 0.0613 15 H6 -2.4522 1.2765 2.0225 H 1 UNK 0.2097 16 H7 0.0822 1.2127 1.1368 H 1 UNK 0.2019 17 H8 0.3057 1.2258 -0.5212 H 1 UNK 0.2019 18 H9 2.6587 0.9438 -0.3356 H 1 UNK 0.0284 19 H10 3.2746 -0.4091 0.5827 H 1 UNK 0.0284 20 H11 2.5239 0.9366 1.4065 H 1 UNK 0.0284 21 H12 1.1545 -0.9905 -0.4486 H 1 UNK 0.0845 22 H13 0.8440 -0.6625 2.5138 H 1 UNK 0.0284 23 H14 1.6324 -1.9970 1.7072 H 1 UNK 0.0284 24 H15 -0.0834 -1.7410 1.4990 H 1 UNK 0.0284 @BOND 1 2 1 1 2 3 1 1 3 3 4 1 4 1 5 1 5 5 7 1 6 7 6 1 7 7 8 1 8 1 9 1 9 2 10 1 10 2 11 1 11 2 12 1 12 3 13 1 13 3 14 1 14 4 15 1 15 5 16 1 16 5 17 1 17 6 18 1 18 6 19 1 19 6 20 1 20 7 21 1 21 8 22 1 22 8 23 1 23 8 24 1 @MOLECULE FDBF03834 16 16 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.3980 0.8770 -0.7180 C.3 1 UNK 0.0720 2 Cl 3.1330 0.5200 -2.0280 Cl 1 UNK -0.0831 3 C1 2.7350 1.7650 -0.9000 C.ar 1 UNK 0.0477 4 C2 1.4620 1.8650 -0.3400 C.ar 1 UNK 0.0144 5 C3 1.1760 2.8820 0.5690 C.ar 1 UNK 0.0477 6 Cl1 -0.3880 3.0420 1.2850 Cl 1 UNK -0.0831 7 C4 2.1650 3.8010 0.9200 C.ar 1 UNK -0.0430 8 C5 3.4390 3.7020 0.3610 C.ar 1 UNK -0.0590 9 C6 3.7240 2.6840 -0.5490 C.ar 1 UNK -0.0430 10 O 0.4510 -0.2220 0.1740 O.3 1 UNK -0.3903 11 H 0.5647 0.5355 -1.7182 H 1 UNK 0.0608 12 H1 -0.5638 1.3424 -0.6614 H 1 UNK 0.0608 13 H2 1.9540 4.5541 1.5933 H 1 UNK 0.0632 14 H3 4.1707 4.3819 0.6206 H 1 UNK 0.0618 15 H4 4.6666 2.6107 -0.9626 H 1 UNK 0.0632 16 H5 1.3242 -0.6408 0.1195 H 1 UNK 0.2098 @BOND 1 2 3 1 2 3 9 ar 3 3 4 ar 4 1 4 1 5 1 10 1 6 9 8 ar 7 4 5 ar 8 8 7 ar 9 5 7 ar 10 5 6 1 11 1 11 1 12 1 12 1 13 7 13 1 14 8 14 1 15 9 15 1 16 10 16 1 @MOLECULE FDBF03835 25 25 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.8590 1.9130 1.5600 C.3 1 UNK -0.0612 2 C1 1.0170 0.6490 0.6900 C.3 1 UNK -0.0270 3 C2 1.7010 1.0250 -0.6380 C.3 1 UNK -0.0612 4 C3 0.6940 -3.9080 -1.3320 C.ar 1 UNK -0.0617 5 C4 0.6730 -3.7650 0.0560 C.ar 1 UNK -0.0615 6 C5 0.3340 -2.5350 0.6270 C.ar 1 UNK -0.0573 7 C6 0.0140 -1.4440 -0.1840 C.ar 1 UNK -0.0303 8 C7 0.0150 -1.5980 -1.5750 C.ar 1 UNK -0.0573 9 C8 0.3580 -2.8240 -2.1500 C.ar 1 UNK -0.0615 10 C9 -0.3250 -0.0860 0.4450 C.3 1 UNK 0.0734 11 C10 -1.0070 -0.2910 1.7210 C.1 1 UNK 0.0708 12 N -1.5430 -0.4520 2.7350 N.1 1 UNK -0.1959 13 H 1.8145 2.3755 1.6940 H 1 UNK 0.0233 14 H1 0.4573 1.6415 2.5138 H 1 UNK 0.0233 15 H2 0.1956 2.5987 1.0757 H 1 UNK 0.0233 16 H3 1.6328 -0.0429 1.2257 H 1 UNK 0.0311 17 H4 1.0847 1.7168 -1.1732 H 1 UNK 0.0233 18 H5 1.8433 0.1437 -1.2279 H 1 UNK 0.0233 19 H6 2.6501 1.4756 -0.4353 H 1 UNK 0.0233 20 H7 0.9570 -4.8121 -1.7544 H 1 UNK 0.0618 21 H8 0.9078 -4.5675 0.6610 H 1 UNK 0.0618 22 H9 0.3201 -2.4325 1.6538 H 1 UNK 0.0621 23 H10 -0.2392 -0.8011 -2.1795 H 1 UNK 0.0621 24 H11 0.3635 -2.9299 -3.1765 H 1 UNK 0.0618 25 H12 -0.9653 0.4827 -0.1965 H 1 UNK 0.0505 @BOND 1 9 8 ar 2 9 4 ar 3 8 7 ar 4 4 5 ar 5 3 2 1 6 7 10 1 7 7 6 ar 8 5 6 ar 9 10 2 1 10 10 11 1 11 2 1 1 12 11 12 3 13 1 13 1 14 1 14 1 15 1 15 1 16 2 16 1 17 3 17 1 18 3 18 1 19 3 19 1 20 4 20 1 21 5 21 1 22 6 22 1 23 8 23 1 24 9 24 1 25 10 25 1 @MOLECULE FDBF03836 18 17 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.8590 1.9130 1.5600 C.3 1 UNK -0.0615 2 C1 1.0170 0.6490 0.6900 C.3 1 UNK -0.0313 3 C2 1.7010 1.0250 -0.6380 C.3 1 UNK -0.0615 4 C3 -0.3250 -0.0860 0.4450 C.3 1 UNK 0.0457 5 C4 -1.0070 -0.2910 1.7210 C.1 1 UNK 0.0659 6 N -1.5430 -0.4520 2.7350 N.1 1 UNK -0.1963 7 C5 -1.2480 0.7080 -0.5110 C.3 1 UNK -0.0493 8 H 1.8145 2.3755 1.6940 H 1 UNK 0.0233 9 H1 0.4573 1.6415 2.5138 H 1 UNK 0.0233 10 H2 0.1956 2.5987 1.0757 H 1 UNK 0.0233 11 H3 1.6328 -0.0429 1.2257 H 1 UNK 0.0308 12 H4 1.0847 1.7168 -1.1732 H 1 UNK 0.0233 13 H5 1.8433 0.1437 -1.2279 H 1 UNK 0.0233 14 H6 2.6501 1.4756 -0.4353 H 1 UNK 0.0233 15 H7 -0.1062 -1.0271 -0.0147 H 1 UNK 0.0453 16 H8 -1.4830 1.6561 -0.0742 H 1 UNK 0.0242 17 H9 -2.1506 0.1572 -0.6746 H 1 UNK 0.0242 18 H10 -0.7484 0.8596 -1.4450 H 1 UNK 0.0242 @BOND 1 3 2 1 2 7 4 1 3 4 2 1 4 4 5 1 5 2 1 1 6 5 6 3 7 1 8 1 8 1 9 1 9 1 10 1 10 2 11 1 11 3 12 1 12 3 13 1 13 3 14 1 14 4 15 1 15 7 16 1 16 7 17 1 17 7 18 1 @MOLECULE FDBF03837 28 28 0 0 0 SMALL GASTEIGER @ATOM 1 N 0.2070 -0.4620 0.3820 N.4 1 UNK 0.2388 2 C -0.7850 -0.9750 -0.5720 C.3 1 UNK -0.0316 3 C1 -2.1760 -1.0420 0.0620 C.3 1 UNK -0.0123 4 C2 -2.6080 0.3240 0.6050 C.3 1 UNK -0.0434 5 C3 -1.5230 0.8780 1.5350 C.3 1 UNK -0.0123 6 C4 -0.1540 0.8820 0.8520 C.3 1 UNK -0.0316 7 C5 1.5400 -0.4520 -0.2220 C.3 1 UNK -0.0001 8 C6 1.8660 -1.8790 -0.6700 C.3 1 UNK -0.0194 9 C7 2.5660 0.1000 0.7930 C.3 1 UNK 0.0866 10 O 2.6280 -0.7560 1.9370 O.3 1 UNK -0.3895 11 H 0.2182 -1.0850 1.1896 H 1 UNK 0.2037 12 H1 -0.8195 -0.3268 -1.4226 H 1 UNK 0.0814 13 H2 -0.4966 -1.9633 -0.8636 H 1 UNK 0.0814 14 H3 -2.1584 -1.7470 0.8667 H 1 UNK 0.0317 15 H4 -2.8753 -1.3424 -0.6901 H 1 UNK 0.0317 16 H5 -3.5226 0.2169 1.1500 H 1 UNK 0.0269 17 H6 -2.7529 0.9998 -0.2118 H 1 UNK 0.0269 18 H7 -1.4725 0.2689 2.4133 H 1 UNK 0.0317 19 H8 -1.7773 1.8862 1.7875 H 1 UNK 0.0317 20 H9 -0.1829 1.5486 0.0155 H 1 UNK 0.0814 21 H10 0.5792 1.2016 1.5628 H 1 UNK 0.0814 22 H11 1.5773 0.1890 -1.0780 H 1 UNK 0.0871 23 H12 1.8331 -2.5344 0.1751 H 1 UNK 0.0285 24 H13 2.8448 -1.9025 -1.1017 H 1 UNK 0.0285 25 H14 1.1480 -2.1975 -1.3966 H 1 UNK 0.0285 26 H15 2.2690 1.0811 1.0997 H 1 UNK 0.0613 27 H16 3.5305 0.1417 0.3316 H 1 UNK 0.0613 28 H17 1.7552 -0.7964 2.3582 H 1 UNK 0.2097 @BOND 1 8 7 1 2 2 3 1 3 2 1 1 4 7 1 1 5 7 9 1 6 3 4 1 7 1 6 1 8 4 5 1 9 9 10 1 10 6 5 1 11 1 11 1 12 2 12 1 13 2 13 1 14 3 14 1 15 3 15 1 16 4 16 1 17 4 17 1 18 5 18 1 19 5 19 1 20 6 20 1 21 6 21 1 22 7 22 1 23 8 23 1 24 8 24 1 25 8 25 1 26 9 26 1 27 9 27 1 28 10 28 1 @MOLECULE FDBF03838 23 23 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.5400 -0.4520 -0.2220 C.3 1 UNK -0.0255 2 C1 1.8660 -1.8790 -0.6700 C.3 1 UNK -0.0626 3 C2 2.5660 0.1000 0.7930 C.3 1 UNK 0.0799 4 O 2.6280 -0.7560 1.9370 O.3 1 UNK -0.3872 5 C3 3.9730 0.2000 0.2440 C.ar 1 UNK -0.0189 6 C4 4.3950 1.3910 -0.3180 C.ar 1 UNK -0.0527 7 C5 5.6920 1.4830 -0.8240 C.ar 1 UNK -0.0198 8 C6 6.5450 0.3810 -0.7590 C.ar 1 UNK 0.1169 9 C7 6.1020 -0.8120 -0.1880 C.ar 1 UNK -0.0198 10 C8 4.8050 -0.9030 0.3180 C.ar 1 UNK -0.0527 11 O1 7.8100 0.4710 -1.2530 O.3 1 UNK -0.5068 12 H 0.5715 -0.4482 0.2329 H 1 UNK 0.0291 13 H1 1.5709 0.1752 -1.0884 H 1 UNK 0.0291 14 H2 1.8430 -2.5327 0.1768 H 1 UNK 0.0231 15 H3 2.8407 -1.9005 -1.1108 H 1 UNK 0.0231 16 H4 1.1421 -2.2012 -1.3891 H 1 UNK 0.0231 17 H5 2.2242 1.0844 1.0360 H 1 UNK 0.0643 18 H6 2.9418 -1.6334 1.6677 H 1 UNK 0.2102 19 H7 3.7583 2.2019 -0.3626 H 1 UNK 0.0622 20 H8 6.0201 2.3657 -1.2461 H 1 UNK 0.0654 21 H9 6.7333 -1.6270 -0.1398 H 1 UNK 0.0654 22 H10 4.4703 -1.7822 0.7423 H 1 UNK 0.0622 23 H11 8.1073 1.2726 -1.6365 H 1 UNK 0.2921 @BOND 1 11 8 1 2 7 8 ar 3 7 6 ar 4 8 9 ar 5 2 1 1 6 6 5 ar 7 1 3 1 8 9 10 ar 9 5 10 ar 10 5 3 1 11 3 4 1 12 1 12 1 13 1 13 1 14 2 14 1 15 2 15 1 16 2 16 1 17 3 17 1 18 4 18 1 19 6 19 1 20 7 20 1 21 9 21 1 22 10 22 1 23 11 23 1 @MOLECULE FDBF03839 31 31 0 0 0 SMALL GASTEIGER @ATOM 1 N 0.2070 -0.4620 0.3820 N.4 1 UNK 0.2388 2 C -0.7850 -0.9750 -0.5720 C.3 1 UNK -0.0313 3 C1 -2.1760 -1.0420 0.0620 C.3 1 UNK -0.0097 4 C2 -2.6080 0.3240 0.6050 C.3 1 UNK -0.0343 5 C3 -1.5230 0.8780 1.5350 C.3 1 UNK -0.0097 6 C4 -0.1540 0.8820 0.8520 C.3 1 UNK -0.0313 7 C5 1.5400 -0.4520 -0.2220 C.3 1 UNK -0.0001 8 C6 1.8660 -1.8790 -0.6700 C.3 1 UNK -0.0194 9 C7 -3.9510 0.2290 1.3240 C.3 1 UNK -0.0621 10 C8 2.5660 0.1000 0.7930 C.3 1 UNK 0.0866 11 O 2.6280 -0.7560 1.9370 O.3 1 UNK -0.3895 12 H 0.2182 -1.0850 1.1896 H 1 UNK 0.2037 13 H1 -0.8195 -0.3268 -1.4226 H 1 UNK 0.0814 14 H2 -0.4966 -1.9633 -0.8636 H 1 UNK 0.0814 15 H3 -2.1584 -1.7470 0.8667 H 1 UNK 0.0319 16 H4 -2.8753 -1.3424 -0.6901 H 1 UNK 0.0319 17 H5 -2.7330 0.9972 -0.2172 H 1 UNK 0.0302 18 H6 -1.4725 0.2689 2.4133 H 1 UNK 0.0319 19 H7 -1.7773 1.8862 1.7875 H 1 UNK 0.0319 20 H8 -0.1829 1.5486 0.0155 H 1 UNK 0.0814 21 H9 0.5792 1.2016 1.5628 H 1 UNK 0.0814 22 H10 1.5773 0.1890 -1.0780 H 1 UNK 0.0871 23 H11 1.8331 -2.5344 0.1751 H 1 UNK 0.0285 24 H12 2.8448 -1.9025 -1.1017 H 1 UNK 0.0285 25 H13 1.1480 -2.1975 -1.3966 H 1 UNK 0.0285 26 H14 -3.8639 -0.4386 2.1557 H 1 UNK 0.0232 27 H15 -4.6928 -0.1398 0.6468 H 1 UNK 0.0232 28 H16 -4.2378 1.1988 1.6736 H 1 UNK 0.0232 29 H17 2.2690 1.0811 1.0997 H 1 UNK 0.0613 30 H18 3.5305 0.1417 0.3316 H 1 UNK 0.0613 31 H19 1.7552 -0.7964 2.3582 H 1 UNK 0.2097 @BOND 1 8 7 1 2 2 3 1 3 2 1 1 4 7 1 1 5 7 10 1 6 3 4 1 7 1 6 1 8 4 9 1 9 4 5 1 10 10 11 1 11 6 5 1 12 1 12 1 13 2 13 1 14 2 14 1 15 3 15 1 16 3 16 1 17 4 17 1 18 5 18 1 19 5 19 1 20 6 20 1 21 6 21 1 22 7 22 1 23 8 23 1 24 8 24 1 25 8 25 1 26 9 26 1 27 9 27 1 28 9 28 1 29 10 29 1 30 10 30 1 31 11 31 1 @MOLECULE FDBF03840 39 40 0 0 0 SMALL GASTEIGER @ATOM 1 N 0.2070 -0.4620 0.3820 N.4 1 UNK 0.2393 2 C -0.7850 -0.9750 -0.5720 C.3 1 UNK -0.0316 3 C1 -2.1760 -1.0420 0.0620 C.3 1 UNK -0.0123 4 C2 -2.6080 0.3240 0.6050 C.3 1 UNK -0.0434 5 C3 -1.5230 0.8780 1.5350 C.3 1 UNK -0.0123 6 C4 -0.1540 0.8820 0.8520 C.3 1 UNK -0.0316 7 C5 1.5400 -0.4520 -0.2220 C.3 1 UNK 0.0070 8 C6 1.8660 -1.8790 -0.6700 C.3 1 UNK -0.0188 9 C7 2.5660 0.1000 0.7930 C.3 1 UNK 0.1223 10 O 2.6280 -0.7560 1.9370 O.3 1 UNK -0.3816 11 C8 3.9730 0.2000 0.2440 C.ar 1 UNK -0.0136 12 C9 4.3950 1.3910 -0.3180 C.ar 1 UNK -0.0525 13 C10 5.6920 1.4830 -0.8240 C.ar 1 UNK -0.0198 14 C11 6.5450 0.3810 -0.7590 C.ar 1 UNK 0.1169 15 C12 6.1020 -0.8120 -0.1880 C.ar 1 UNK -0.0198 16 C13 4.8050 -0.9030 0.3180 C.ar 1 UNK -0.0525 17 O1 7.8100 0.4710 -1.2530 O.3 1 UNK -0.5068 18 H 0.2182 -1.0850 1.1896 H 1 UNK 0.2037 19 H1 -0.8195 -0.3268 -1.4226 H 1 UNK 0.0814 20 H2 -0.4966 -1.9633 -0.8636 H 1 UNK 0.0814 21 H3 -2.1584 -1.7470 0.8667 H 1 UNK 0.0317 22 H4 -2.8753 -1.3424 -0.6901 H 1 UNK 0.0317 23 H5 -3.5226 0.2169 1.1500 H 1 UNK 0.0269 24 H6 -2.7529 0.9998 -0.2118 H 1 UNK 0.0269 25 H7 -1.4725 0.2689 2.4133 H 1 UNK 0.0317 26 H8 -1.7773 1.8862 1.7875 H 1 UNK 0.0317 27 H9 -0.1829 1.5486 0.0155 H 1 UNK 0.0814 28 H10 0.5792 1.2016 1.5628 H 1 UNK 0.0814 29 H11 1.5773 0.1890 -1.0780 H 1 UNK 0.0877 30 H12 1.8331 -2.5344 0.1751 H 1 UNK 0.0285 31 H13 2.8448 -1.9025 -1.1017 H 1 UNK 0.0285 32 H14 1.1480 -2.1975 -1.3966 H 1 UNK 0.0285 33 H15 2.2242 1.0844 1.0360 H 1 UNK 0.0701 34 H16 2.9418 -1.6334 1.6677 H 1 UNK 0.2105 35 H17 3.7583 2.2019 -0.3626 H 1 UNK 0.0622 36 H18 6.0201 2.3657 -1.2461 H 1 UNK 0.0654 37 H19 6.7333 -1.6270 -0.1398 H 1 UNK 0.0654 38 H20 4.4703 -1.7822 0.7423 H 1 UNK 0.0622 39 H21 8.1073 1.2726 -1.6365 H 1 UNK 0.2921 @BOND 1 17 14 1 2 13 14 ar 3 13 12 ar 4 14 15 ar 5 8 7 1 6 2 3 1 7 2 1 1 8 12 11 ar 9 7 1 1 10 7 9 1 11 15 16 ar 12 3 4 1 13 11 16 ar 14 11 9 1 15 1 6 1 16 4 5 1 17 9 10 1 18 6 5 1 19 1 18 1 20 2 19 1 21 2 20 1 22 3 21 1 23 3 22 1 24 4 23 1 25 4 24 1 26 5 25 1 27 5 26 1 28 6 27 1 29 6 28 1 30 7 29 1 31 8 30 1 32 8 31 1 33 8 32 1 34 9 33 1 35 10 34 1 36 12 35 1 37 13 36 1 38 15 37 1 39 16 38 1 40 17 39 1 @MOLECULE FDBF03841 42 43 0 0 0 SMALL GASTEIGER @ATOM 1 N 0.2070 -0.4620 0.3820 N.4 1 UNK 0.2393 2 C -0.7850 -0.9750 -0.5720 C.3 1 UNK -0.0313 3 C1 -2.1760 -1.0420 0.0620 C.3 1 UNK -0.0097 4 C2 -2.6080 0.3240 0.6050 C.3 1 UNK -0.0343 5 C3 -1.5230 0.8780 1.5350 C.3 1 UNK -0.0097 6 C4 -0.1540 0.8820 0.8520 C.3 1 UNK -0.0313 7 C5 1.5400 -0.4520 -0.2220 C.3 1 UNK 0.0070 8 C6 1.8660 -1.8790 -0.6700 C.3 1 UNK -0.0188 9 C7 -3.9510 0.2290 1.3240 C.3 1 UNK -0.0621 10 C8 2.5660 0.1000 0.7930 C.3 1 UNK 0.1223 11 O 2.6280 -0.7560 1.9370 O.3 1 UNK -0.3816 12 C9 3.9730 0.2000 0.2440 C.ar 1 UNK -0.0136 13 C10 4.3950 1.3910 -0.3180 C.ar 1 UNK -0.0525 14 C11 5.6920 1.4830 -0.8240 C.ar 1 UNK -0.0198 15 C12 6.5450 0.3810 -0.7590 C.ar 1 UNK 0.1169 16 C13 6.1020 -0.8120 -0.1880 C.ar 1 UNK -0.0198 17 C14 4.8050 -0.9030 0.3180 C.ar 1 UNK -0.0525 18 O1 7.8100 0.4710 -1.2530 O.3 1 UNK -0.5068 19 H 0.2182 -1.0850 1.1896 H 1 UNK 0.2037 20 H1 -0.8195 -0.3268 -1.4226 H 1 UNK 0.0814 21 H2 -0.4966 -1.9633 -0.8636 H 1 UNK 0.0814 22 H3 -2.1584 -1.7470 0.8667 H 1 UNK 0.0319 23 H4 -2.8753 -1.3424 -0.6901 H 1 UNK 0.0319 24 H5 -2.7330 0.9972 -0.2172 H 1 UNK 0.0302 25 H6 -1.4725 0.2689 2.4133 H 1 UNK 0.0319 26 H7 -1.7773 1.8862 1.7875 H 1 UNK 0.0319 27 H8 -0.1829 1.5486 0.0155 H 1 UNK 0.0814 28 H9 0.5792 1.2016 1.5628 H 1 UNK 0.0814 29 H10 1.5773 0.1890 -1.0780 H 1 UNK 0.0877 30 H11 1.8331 -2.5344 0.1751 H 1 UNK 0.0285 31 H12 2.8448 -1.9025 -1.1017 H 1 UNK 0.0285 32 H13 1.1480 -2.1975 -1.3966 H 1 UNK 0.0285 33 H14 -3.8639 -0.4386 2.1557 H 1 UNK 0.0232 34 H15 -4.6928 -0.1398 0.6468 H 1 UNK 0.0232 35 H16 -4.2378 1.1988 1.6736 H 1 UNK 0.0232 36 H17 2.2242 1.0844 1.0360 H 1 UNK 0.0701 37 H18 2.9418 -1.6334 1.6677 H 1 UNK 0.2105 38 H19 3.7583 2.2019 -0.3626 H 1 UNK 0.0622 39 H20 6.0201 2.3657 -1.2461 H 1 UNK 0.0654 40 H21 6.7333 -1.6270 -0.1398 H 1 UNK 0.0654 41 H22 4.4703 -1.7822 0.7423 H 1 UNK 0.0622 42 H23 8.1073 1.2726 -1.6365 H 1 UNK 0.2921 @BOND 1 18 15 1 2 14 15 ar 3 14 13 ar 4 15 16 ar 5 8 7 1 6 2 3 1 7 2 1 1 8 13 12 ar 9 7 1 1 10 7 10 1 11 16 17 ar 12 3 4 1 13 12 17 ar 14 12 10 1 15 1 6 1 16 4 9 1 17 4 5 1 18 10 11 1 19 6 5 1 20 1 19 1 21 2 20 1 22 2 21 1 23 3 22 1 24 3 23 1 25 4 24 1 26 5 25 1 27 5 26 1 28 6 27 1 29 6 28 1 30 7 29 1 31 8 30 1 32 8 31 1 33 8 32 1 34 9 33 1 35 9 34 1 36 9 35 1 37 10 36 1 38 11 37 1 39 13 38 1 40 14 39 1 41 16 40 1 42 17 41 1 43 18 42 1 @MOLECULE FDBF03864 15 14 0 0 0 SMALL GASTEIGER @ATOM 1 O -6.0330 -0.1210 -1.3920 O.3 1 UNK -0.4649 2 C -5.2350 -0.6940 -0.4510 C.2 1 UNK 0.3314 3 O1 -4.9370 -1.8750 -0.3610 O.2 1 UNK -0.2456 4 C1 -4.7780 0.3770 0.4610 C.2 1 UNK 0.0183 5 C2 -3.9690 0.0810 1.4870 C.2 1 UNK -0.0804 6 C3 -6.5700 -1.0170 -2.3700 C.3 1 UNK 0.0820 7 C4 -3.4610 1.1080 2.4590 C.3 1 UNK -0.0463 8 H -5.0820 1.3511 0.3072 H 1 UNK 0.0685 9 H1 -3.6803 -0.9014 1.6162 H 1 UNK 0.0571 10 H2 -7.1791 -0.4698 -3.0587 H 1 UNK 0.0661 11 H3 -7.1636 -1.7623 -1.8831 H 1 UNK 0.0661 12 H4 -5.7688 -1.4889 -2.8994 H 1 UNK 0.0661 13 H5 -3.8452 2.0708 2.1939 H 1 UNK 0.0272 14 H6 -2.3917 1.1299 2.4283 H 1 UNK 0.0272 15 H7 -3.7843 0.8546 3.4470 H 1 UNK 0.0272 @BOND 1 6 1 1 2 1 2 1 3 2 3 2 4 2 4 1 5 4 5 2 6 5 7 1 7 4 8 1 8 5 9 1 9 6 10 1 10 6 11 1 11 6 12 1 12 7 13 1 13 7 14 1 14 7 15 1 @MOLECULE FDBF03865 18 17 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.1800 -2.8090 0.5740 C.3 1 UNK -0.0146 2 C1 3.6220 -4.2150 0.0990 C.3 1 UNK -0.0580 3 C2 3.8590 -2.5600 1.9410 C.3 1 UNK -0.0580 4 C3 1.6330 -2.8410 0.7650 C.3 1 UNK -0.0580 5 C4 3.6440 -1.7170 -0.4470 C.3 1 UNK 0.0491 6 O 5.0510 -1.8340 -0.6790 O.3 1 UNK -0.3945 7 H 3.1728 -4.4290 -0.8483 H 1 UNK 0.0236 8 H1 3.3113 -4.9473 0.8147 H 1 UNK 0.0236 9 H2 4.6873 -4.2403 0.0024 H 1 UNK 0.0236 10 H3 4.9211 -2.5375 1.8129 H 1 UNK 0.0236 11 H4 3.5979 -3.3468 2.6175 H 1 UNK 0.0236 12 H5 3.5278 -1.6234 2.3384 H 1 UNK 0.0236 13 H6 1.1605 -3.0132 -0.1795 H 1 UNK 0.0236 14 H7 1.3033 -1.9042 1.1632 H 1 UNK 0.0236 15 H8 1.3734 -3.6276 1.4423 H 1 UNK 0.0236 16 H9 3.1199 -1.8491 -1.3705 H 1 UNK 0.0562 17 H10 3.4323 -0.7476 -0.0466 H 1 UNK 0.0562 18 H11 5.2469 -2.7119 -1.0422 H 1 UNK 0.2094 @BOND 1 6 5 1 2 5 1 1 3 2 1 1 4 1 4 1 5 1 3 1 6 2 7 1 7 2 8 1 8 2 9 1 9 3 10 1 10 3 11 1 11 3 12 1 12 4 13 1 13 4 14 1 14 4 15 1 15 5 16 1 16 5 17 1 17 6 18 1 @MOLECULE FDBF03866 18 17 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.9320 1.2090 2.4810 C.3 1 UNK -0.0618 2 O -6.0330 -0.1210 -1.3920 O.3 1 UNK -0.4649 3 C1 -5.2350 -0.6940 -0.4510 C.2 1 UNK 0.3314 4 O1 -4.9370 -1.8750 -0.3610 O.2 1 UNK -0.2456 5 C2 -4.7780 0.3770 0.4610 C.2 1 UNK 0.0186 6 C3 -3.9690 0.0810 1.4870 C.2 1 UNK -0.0775 7 C4 -6.5700 -1.0170 -2.3700 C.3 1 UNK 0.0820 8 C5 -3.4610 1.1080 2.4590 C.3 1 UNK -0.0371 9 H -1.6339 1.9536 3.1892 H 1 UNK 0.0233 10 H1 -1.5784 1.4802 1.5082 H 1 UNK 0.0233 11 H2 -1.5161 0.2637 2.7609 H 1 UNK 0.0233 12 H3 -5.0820 1.3511 0.3072 H 1 UNK 0.0686 13 H4 -3.6803 -0.9014 1.6162 H 1 UNK 0.0574 14 H5 -7.1791 -0.4698 -3.0587 H 1 UNK 0.0661 15 H6 -7.1636 -1.7623 -1.8831 H 1 UNK 0.0661 16 H7 -5.7688 -1.4889 -2.8994 H 1 UNK 0.0661 17 H8 -3.7993 0.8457 3.4396 H 1 UNK 0.0305 18 H9 -3.8395 2.0587 2.1461 H 1 UNK 0.0305 @BOND 1 7 2 1 2 2 3 1 3 3 4 2 4 3 5 1 5 5 6 2 6 6 8 1 7 8 1 1 8 1 9 1 9 1 10 1 10 1 11 1 11 5 12 1 12 6 13 1 13 7 14 1 14 7 15 1 15 7 16 1 16 8 17 1 17 8 18 1 @MOLECULE FDBF03867 22 21 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.1800 -2.8090 0.5740 C.3 1 UNK -0.0082 2 C1 3.6220 -4.2150 0.0990 C.3 1 UNK -0.0574 3 C2 3.8590 -2.5600 1.9410 C.3 1 UNK -0.0574 4 C3 1.6330 -2.8410 0.7650 C.3 1 UNK -0.0574 5 C4 3.6440 -1.7170 -0.4470 C.3 1 UNK 0.0780 6 O 5.0510 -1.8340 -0.6790 O.3 1 UNK -0.3873 7 C5 2.5650 0.5760 -0.7410 C.2 1 UNK -0.1002 8 C6 3.3080 -0.2980 -0.0430 C.2 1 UNK -0.0625 9 H 3.1728 -4.4290 -0.8483 H 1 UNK 0.0236 10 H1 3.3113 -4.9473 0.8147 H 1 UNK 0.0236 11 H2 4.6873 -4.2403 0.0024 H 1 UNK 0.0236 12 H3 4.9211 -2.5375 1.8129 H 1 UNK 0.0236 13 H4 3.5979 -3.3468 2.6175 H 1 UNK 0.0236 14 H5 3.5278 -1.6234 2.3384 H 1 UNK 0.0236 15 H6 1.1605 -3.0132 -0.1795 H 1 UNK 0.0236 16 H7 1.3033 -1.9042 1.1632 H 1 UNK 0.0236 17 H8 1.3734 -3.6276 1.4423 H 1 UNK 0.0236 18 H9 3.0928 -1.9048 -1.3447 H 1 UNK 0.0643 19 H10 5.5303 -1.6602 0.1462 H 1 UNK 0.2102 20 H11 2.3983 1.5241 -0.3690 H 1 UNK 0.0533 21 H12 2.1607 0.2996 -1.6494 H 1 UNK 0.0533 22 H13 3.6876 0.0307 0.8586 H 1 UNK 0.0592 @BOND 1 7 8 2 2 6 5 1 3 5 8 1 4 5 1 1 5 2 1 1 6 1 4 1 7 1 3 1 8 2 9 1 9 2 10 1 10 2 11 1 11 3 12 1 12 3 13 1 13 3 14 1 14 4 15 1 15 4 16 1 16 4 17 1 17 5 18 1 18 6 19 1 19 7 20 1 20 7 21 1 21 8 22 1 @MOLECULE FDBF03868 21 20 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.1800 -2.8090 0.5740 C.3 1 UNK -0.0120 2 C1 3.6220 -4.2150 0.0990 C.3 1 UNK -0.0577 3 C2 3.8590 -2.5600 1.9410 C.3 1 UNK -0.0577 4 C3 0.8140 -3.1270 -0.5000 C.3 1 UNK -0.0647 5 C4 1.6330 -2.8410 0.7650 C.3 1 UNK -0.0486 6 C5 3.6440 -1.7170 -0.4470 C.3 1 UNK 0.0493 7 O 5.0510 -1.8340 -0.6790 O.3 1 UNK -0.3945 8 H 3.1728 -4.4290 -0.8483 H 1 UNK 0.0236 9 H1 3.3113 -4.9473 0.8147 H 1 UNK 0.0236 10 H2 4.6873 -4.2403 0.0024 H 1 UNK 0.0236 11 H3 4.9211 -2.5375 1.8129 H 1 UNK 0.0236 12 H4 3.5979 -3.3468 2.6175 H 1 UNK 0.0236 13 H5 3.5278 -1.6234 2.3384 H 1 UNK 0.0236 14 H6 -0.2282 -3.1262 -0.2579 H 1 UNK 0.0230 15 H7 1.0880 -4.0835 -0.8936 H 1 UNK 0.0230 16 H8 1.0109 -2.3708 -1.2309 H 1 UNK 0.0230 17 H9 1.4058 -3.6011 1.4830 H 1 UNK 0.0268 18 H10 1.3563 -1.8552 1.0757 H 1 UNK 0.0268 19 H11 3.1199 -1.8491 -1.3705 H 1 UNK 0.0562 20 H12 3.4323 -0.7476 -0.0466 H 1 UNK 0.0562 21 H13 5.2469 -2.7119 -1.0422 H 1 UNK 0.2094 @BOND 1 7 6 1 2 4 5 1 3 6 1 1 4 2 1 1 5 1 5 1 6 1 3 1 7 2 8 1 8 2 9 1 9 2 10 1 10 3 11 1 11 3 12 1 12 3 13 1 13 4 14 1 14 4 15 1 15 4 16 1 16 5 17 1 17 5 18 1 18 6 19 1 19 6 20 1 20 7 21 1 @MOLECULE FDBF03869 32 32 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.1800 -2.8090 0.5740 C.3 1 UNK -0.0170 2 C1 3.6220 -4.2150 0.0990 C.3 1 UNK -0.0600 3 C2 3.8590 -2.5600 1.9410 C.3 1 UNK -0.0600 4 O -0.1980 4.4710 0.0360 O.2 1 UNK -0.2973 5 C3 0.7510 3.7640 -0.2840 C.2 1 UNK 0.1365 6 C4 0.7770 2.2550 -0.1530 C.3 1 UNK 0.0145 7 C5 2.2810 1.9710 -0.2840 C.3 1 UNK 0.0102 8 C6 2.7710 3.0350 -1.2750 C.3 1 UNK 0.0685 9 C7 2.0290 4.3070 -0.8690 C.3 1 UNK 0.0324 10 O1 4.1720 3.2140 -1.1460 O.3 1 UNK -0.3908 11 C8 3.6440 -1.7170 -0.4470 C.3 1 UNK 0.0757 12 O2 5.0510 -1.8340 -0.6790 O.3 1 UNK -0.3875 13 C9 2.5650 0.5760 -0.7410 C.2 1 UNK -0.0796 14 C10 3.3080 -0.2980 -0.0430 C.2 1 UNK -0.0592 15 H 2.1141 -2.7575 0.6524 H 1 UNK 0.0323 16 H1 4.6890 -4.2479 0.0265 H 1 UNK 0.0233 17 H2 3.1929 -4.4188 -0.8598 H 1 UNK 0.0233 18 H3 3.2895 -4.9499 0.8021 H 1 UNK 0.0233 19 H4 4.9214 -2.6184 1.8275 H 1 UNK 0.0233 20 H5 3.5338 -3.3011 2.6410 H 1 UNK 0.0233 21 H6 3.5916 -1.5883 2.3003 H 1 UNK 0.0233 22 H7 0.2192 1.7837 -0.9351 H 1 UNK 0.0348 23 H8 0.3367 1.8845 0.7491 H 1 UNK 0.0348 24 H9 2.7903 2.0303 0.6551 H 1 UNK 0.0372 25 H10 2.5853 2.7653 -2.2937 H 1 UNK 0.0603 26 H11 1.8328 4.9282 -1.7178 H 1 UNK 0.0367 27 H12 2.5801 4.9254 -0.1917 H 1 UNK 0.0367 28 H13 4.3836 3.4607 -0.2321 H 1 UNK 0.2098 29 H14 3.0928 -1.9048 -1.3447 H 1 UNK 0.0640 30 H15 5.5303 -1.6602 0.1462 H 1 UNK 0.2102 31 H16 2.1682 0.2679 -1.6425 H 1 UNK 0.0573 32 H17 3.6876 0.0307 0.8586 H 1 UNK 0.0595 @BOND 1 8 10 1 2 8 9 1 3 8 7 1 4 9 5 1 5 13 7 1 6 13 14 2 7 12 11 1 8 11 14 1 9 11 1 1 10 5 6 1 11 5 4 2 12 7 6 1 13 2 1 1 14 1 3 1 15 1 15 1 16 2 16 1 17 2 17 1 18 2 18 1 19 3 19 1 20 3 20 1 21 3 21 1 22 6 22 1 23 6 23 1 24 7 24 1 25 8 25 1 26 9 26 1 27 9 27 1 28 10 28 1 29 11 29 1 30 12 30 1 31 13 31 1 32 14 32 1 @MOLECULE FDBF03870 25 24 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.1800 -2.8090 0.5740 C.3 1 UNK -0.0056 2 C1 3.6220 -4.2150 0.0990 C.3 1 UNK -0.0572 3 C2 3.8590 -2.5600 1.9410 C.3 1 UNK -0.0572 4 C3 1.6330 -2.8410 0.7650 C.3 1 UNK -0.0481 5 C4 3.6440 -1.7170 -0.4470 C.3 1 UNK 0.0782 6 O 5.0510 -1.8340 -0.6790 O.3 1 UNK -0.3872 7 C5 2.5650 0.5760 -0.7410 C.2 1 UNK -0.1002 8 C6 3.3080 -0.2980 -0.0430 C.2 1 UNK -0.0625 9 C7 0.8140 -3.1270 -0.5000 C.3 1 UNK -0.0647 10 H 3.1728 -4.4290 -0.8483 H 1 UNK 0.0236 11 H1 3.3113 -4.9473 0.8147 H 1 UNK 0.0236 12 H2 4.6873 -4.2403 0.0024 H 1 UNK 0.0236 13 H3 4.9211 -2.5375 1.8129 H 1 UNK 0.0236 14 H4 3.5979 -3.3468 2.6175 H 1 UNK 0.0236 15 H5 3.5278 -1.6234 2.3384 H 1 UNK 0.0236 16 H6 1.4058 -3.6011 1.4830 H 1 UNK 0.0269 17 H7 1.3563 -1.8552 1.0757 H 1 UNK 0.0269 18 H8 3.0928 -1.9048 -1.3447 H 1 UNK 0.0643 19 H9 5.5303 -1.6602 0.1462 H 1 UNK 0.2102 20 H10 2.3983 1.5241 -0.3690 H 1 UNK 0.0533 21 H11 2.1607 0.2996 -1.6494 H 1 UNK 0.0533 22 H12 3.6876 0.0307 0.8586 H 1 UNK 0.0592 23 H13 1.0477 -4.1063 -0.8624 H 1 UNK 0.0230 24 H14 1.0524 -2.4026 -1.2506 H 1 UNK 0.0230 25 H15 -0.2294 -3.0716 -0.2695 H 1 UNK 0.0230 @BOND 1 7 8 2 2 6 5 1 3 9 4 1 4 5 8 1 5 5 1 1 6 2 1 1 7 1 4 1 8 1 3 1 9 2 10 1 10 2 11 1 11 2 12 1 12 3 13 1 13 3 14 1 14 3 15 1 15 4 16 1 16 4 17 1 17 5 18 1 18 6 19 1 19 7 20 1 20 7 21 1 21 8 22 1 22 9 23 1 23 9 24 1 24 9 25 1 @MOLECULE FDBF03871 35 35 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.1800 -2.8090 0.5740 C.3 1 UNK -0.0081 2 C1 3.6220 -4.2150 0.0990 C.3 1 UNK -0.0574 3 C2 3.8590 -2.5600 1.9410 C.3 1 UNK -0.0574 4 O -0.1980 4.4710 0.0360 O.2 1 UNK -0.2973 5 C3 0.7510 3.7640 -0.2840 C.2 1 UNK 0.1365 6 C4 0.7770 2.2550 -0.1530 C.3 1 UNK 0.0145 7 C5 2.2810 1.9710 -0.2840 C.3 1 UNK 0.0102 8 C6 2.7710 3.0350 -1.2750 C.3 1 UNK 0.0685 9 C7 2.0290 4.3070 -0.8690 C.3 1 UNK 0.0324 10 O1 4.1720 3.2140 -1.1460 O.3 1 UNK -0.3908 11 C8 1.6330 -2.8410 0.7650 C.3 1 UNK -0.0574 12 C9 3.6440 -1.7170 -0.4470 C.3 1 UNK 0.0782 13 O2 5.0510 -1.8340 -0.6790 O.3 1 UNK -0.3872 14 C10 2.5650 0.5760 -0.7410 C.2 1 UNK -0.0796 15 C11 3.3080 -0.2980 -0.0430 C.2 1 UNK -0.0590 16 H 3.1728 -4.4290 -0.8483 H 1 UNK 0.0236 17 H1 3.3113 -4.9473 0.8147 H 1 UNK 0.0236 18 H2 4.6873 -4.2403 0.0024 H 1 UNK 0.0236 19 H3 4.9211 -2.5375 1.8129 H 1 UNK 0.0236 20 H4 3.5979 -3.3468 2.6175 H 1 UNK 0.0236 21 H5 3.5278 -1.6234 2.3384 H 1 UNK 0.0236 22 H6 0.2192 1.7837 -0.9351 H 1 UNK 0.0348 23 H7 0.3367 1.8845 0.7491 H 1 UNK 0.0348 24 H8 2.7903 2.0303 0.6551 H 1 UNK 0.0372 25 H9 2.5853 2.7653 -2.2937 H 1 UNK 0.0603 26 H10 1.8328 4.9282 -1.7178 H 1 UNK 0.0367 27 H11 2.5801 4.9254 -0.1917 H 1 UNK 0.0367 28 H12 4.3836 3.4607 -0.2321 H 1 UNK 0.2098 29 H13 1.1605 -3.0132 -0.1795 H 1 UNK 0.0236 30 H14 1.3033 -1.9042 1.1632 H 1 UNK 0.0236 31 H15 1.3734 -3.6276 1.4423 H 1 UNK 0.0236 32 H16 3.0928 -1.9048 -1.3447 H 1 UNK 0.0643 33 H17 5.5303 -1.6602 0.1462 H 1 UNK 0.2102 34 H18 2.1682 0.2679 -1.6425 H 1 UNK 0.0573 35 H19 3.6876 0.0307 0.8586 H 1 UNK 0.0595 @BOND 1 8 10 1 2 8 9 1 3 8 7 1 4 9 5 1 5 14 7 1 6 14 15 2 7 13 12 1 8 12 15 1 9 12 1 1 10 5 6 1 11 5 4 2 12 7 6 1 13 2 1 1 14 1 11 1 15 1 3 1 16 2 16 1 17 2 17 1 18 2 18 1 19 3 19 1 20 3 20 1 21 3 21 1 22 6 22 1 23 6 23 1 24 7 24 1 25 8 25 1 26 9 26 1 27 9 27 1 28 10 28 1 29 11 29 1 30 11 30 1 31 11 31 1 32 12 32 1 33 13 33 1 34 14 34 1 35 15 35 1 @MOLECULE FDBF03872 35 35 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.1800 -2.8090 0.5740 C.3 1 UNK -0.0170 2 C1 3.6220 -4.2150 0.0990 C.3 1 UNK -0.0600 3 C2 3.8590 -2.5600 1.9410 C.3 1 UNK -0.0600 4 C3 0.1840 1.7740 1.1600 C.3 1 UNK -0.0551 5 O -0.1980 4.4710 0.0360 O.2 1 UNK -0.2970 6 C4 0.7510 3.7640 -0.2840 C.2 1 UNK 0.1392 7 C5 0.7770 2.2550 -0.1530 C.3 1 UNK 0.0234 8 C6 2.2810 1.9710 -0.2840 C.3 1 UNK 0.0128 9 C7 2.7710 3.0350 -1.2750 C.3 1 UNK 0.0687 10 C8 2.0290 4.3070 -0.8690 C.3 1 UNK 0.0327 11 O1 4.1720 3.2140 -1.1460 O.3 1 UNK -0.3908 12 C9 3.6440 -1.7170 -0.4470 C.3 1 UNK 0.0757 13 O2 5.0510 -1.8340 -0.6790 O.3 1 UNK -0.3875 14 C10 2.5650 0.5760 -0.7410 C.2 1 UNK -0.0793 15 C11 3.3080 -0.2980 -0.0430 C.2 1 UNK -0.0592 16 H 2.1141 -2.7575 0.6524 H 1 UNK 0.0323 17 H1 4.6890 -4.2479 0.0265 H 1 UNK 0.0233 18 H2 3.1929 -4.4188 -0.8598 H 1 UNK 0.0233 19 H3 3.2895 -4.9499 0.8021 H 1 UNK 0.0233 20 H4 4.9214 -2.6184 1.8275 H 1 UNK 0.0233 21 H5 3.5338 -3.3011 2.6410 H 1 UNK 0.0233 22 H6 3.5916 -1.5883 2.3003 H 1 UNK 0.0233 23 H7 -0.8610 2.0027 1.1844 H 1 UNK 0.0237 24 H8 0.6755 2.2643 1.9742 H 1 UNK 0.0237 25 H9 0.3198 0.7162 1.2464 H 1 UNK 0.0237 26 H10 0.1805 1.7388 -0.8760 H 1 UNK 0.0381 27 H11 2.7903 2.0303 0.6551 H 1 UNK 0.0375 28 H12 2.5853 2.7653 -2.2937 H 1 UNK 0.0603 29 H13 1.8328 4.9282 -1.7178 H 1 UNK 0.0367 30 H14 2.5801 4.9254 -0.1917 H 1 UNK 0.0367 31 H15 4.3836 3.4607 -0.2321 H 1 UNK 0.2098 32 H16 3.0928 -1.9048 -1.3447 H 1 UNK 0.0640 33 H17 5.5303 -1.6602 0.1462 H 1 UNK 0.2102 34 H18 2.1682 0.2679 -1.6425 H 1 UNK 0.0574 35 H19 3.6876 0.0307 0.8586 H 1 UNK 0.0595 @BOND 1 9 11 1 2 9 10 1 3 9 8 1 4 10 6 1 5 14 8 1 6 14 15 2 7 13 12 1 8 12 15 1 9 12 1 1 10 6 7 1 11 6 5 2 12 8 7 1 13 7 4 1 14 2 1 1 15 1 3 1 16 1 16 1 17 2 17 1 18 2 18 1 19 2 19 1 20 3 20 1 21 3 21 1 22 3 22 1 23 4 23 1 24 4 24 1 25 4 25 1 26 7 26 1 27 8 27 1 28 9 28 1 29 10 29 1 30 10 30 1 31 11 31 1 32 12 32 1 33 13 33 1 34 14 34 1 35 15 35 1 @MOLECULE FDBF03873 38 38 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.1800 -2.8090 0.5740 C.3 1 UNK -0.0081 2 C1 3.6220 -4.2150 0.0990 C.3 1 UNK -0.0574 3 C2 3.8590 -2.5600 1.9410 C.3 1 UNK -0.0574 4 C3 0.1840 1.7740 1.1600 C.3 1 UNK -0.0551 5 O -0.1980 4.4710 0.0360 O.2 1 UNK -0.2970 6 C4 0.7510 3.7640 -0.2840 C.2 1 UNK 0.1392 7 C5 0.7770 2.2550 -0.1530 C.3 1 UNK 0.0234 8 C6 2.2810 1.9710 -0.2840 C.3 1 UNK 0.0128 9 C7 2.7710 3.0350 -1.2750 C.3 1 UNK 0.0687 10 C8 2.0290 4.3070 -0.8690 C.3 1 UNK 0.0327 11 O1 4.1720 3.2140 -1.1460 O.3 1 UNK -0.3908 12 C9 1.6330 -2.8410 0.7650 C.3 1 UNK -0.0574 13 C10 3.6440 -1.7170 -0.4470 C.3 1 UNK 0.0782 14 O2 5.0510 -1.8340 -0.6790 O.3 1 UNK -0.3872 15 C11 2.5650 0.5760 -0.7410 C.2 1 UNK -0.0793 16 C12 3.3080 -0.2980 -0.0430 C.2 1 UNK -0.0590 17 H 3.1728 -4.4290 -0.8483 H 1 UNK 0.0236 18 H1 3.3113 -4.9473 0.8147 H 1 UNK 0.0236 19 H2 4.6873 -4.2403 0.0024 H 1 UNK 0.0236 20 H3 4.9211 -2.5375 1.8129 H 1 UNK 0.0236 21 H4 3.5979 -3.3468 2.6175 H 1 UNK 0.0236 22 H5 3.5278 -1.6234 2.3384 H 1 UNK 0.0236 23 H6 -0.8610 2.0027 1.1844 H 1 UNK 0.0237 24 H7 0.6755 2.2643 1.9742 H 1 UNK 0.0237 25 H8 0.3198 0.7162 1.2464 H 1 UNK 0.0237 26 H9 0.1805 1.7388 -0.8760 H 1 UNK 0.0381 27 H10 2.7903 2.0303 0.6551 H 1 UNK 0.0375 28 H11 2.5853 2.7653 -2.2937 H 1 UNK 0.0603 29 H12 1.8328 4.9282 -1.7178 H 1 UNK 0.0367 30 H13 2.5801 4.9254 -0.1917 H 1 UNK 0.0367 31 H14 4.3836 3.4607 -0.2321 H 1 UNK 0.2098 32 H15 1.1605 -3.0132 -0.1795 H 1 UNK 0.0236 33 H16 1.3033 -1.9042 1.1632 H 1 UNK 0.0236 34 H17 1.3734 -3.6276 1.4423 H 1 UNK 0.0236 35 H18 3.0928 -1.9048 -1.3447 H 1 UNK 0.0643 36 H19 5.5303 -1.6602 0.1462 H 1 UNK 0.2102 37 H20 2.1682 0.2679 -1.6425 H 1 UNK 0.0574 38 H21 3.6876 0.0307 0.8586 H 1 UNK 0.0595 @BOND 1 9 11 1 2 9 10 1 3 9 8 1 4 10 6 1 5 15 8 1 6 15 16 2 7 14 13 1 8 13 16 1 9 13 1 1 10 6 7 1 11 6 5 2 12 8 7 1 13 7 4 1 14 2 1 1 15 1 12 1 16 1 3 1 17 2 17 1 18 2 18 1 19 2 19 1 20 3 20 1 21 3 21 1 22 3 22 1 23 4 23 1 24 4 24 1 25 4 25 1 26 7 26 1 27 8 27 1 28 9 28 1 29 10 29 1 30 10 30 1 31 11 31 1 32 12 32 1 33 12 33 1 34 12 34 1 35 13 35 1 36 14 36 1 37 15 37 1 38 16 38 1 @MOLECULE FDBF03874 12 11 0 0 0 SMALL GASTEIGER @ATOM 1 O -6.0330 -0.1210 -1.3920 O.3 1 UNK -0.4649 2 C -5.2350 -0.6940 -0.4510 C.2 1 UNK 0.3311 3 O1 -4.9370 -1.8750 -0.3610 O.2 1 UNK -0.2457 4 C1 -4.7780 0.3770 0.4610 C.2 1 UNK 0.0154 5 C2 -3.9690 0.0810 1.4870 C.2 1 UNK -0.0919 6 C3 -6.5700 -1.0170 -2.3700 C.3 1 UNK 0.0820 7 H -5.0820 1.3511 0.3072 H 1 UNK 0.0683 8 H1 -3.6654 -0.8933 1.6403 H 1 UNK 0.0537 9 H2 -3.6494 0.8273 2.1241 H 1 UNK 0.0537 10 H3 -7.1791 -0.4698 -3.0587 H 1 UNK 0.0661 11 H4 -7.1636 -1.7623 -1.8831 H 1 UNK 0.0661 12 H5 -5.7688 -1.4889 -2.8994 H 1 UNK 0.0661 @BOND 1 1 2 1 2 1 6 1 3 2 3 2 4 2 4 1 5 4 5 2 6 4 7 1 7 5 8 1 8 5 9 1 9 6 10 1 10 6 11 1 11 6 12 1 @MOLECULE FDBF03875 16 15 0 0 0 SMALL GASTEIGER @ATOM 1 O -4.2480 -0.5570 1.0530 O.2 1 UNK -0.2790 2 C -3.5510 0.3370 0.5850 C.2 1 UNK 0.2062 3 N -2.6920 0.2550 -0.5020 N.am 1 UNK -0.2815 4 C1 -1.9680 1.3450 -0.9190 C.2 1 UNK 0.0027 5 C2 -1.0810 1.9650 -0.1040 C.2 1 UNK -0.0816 6 C3 -2.2830 1.7640 -2.3290 C.3 1 UNK -0.0268 7 C4 -2.5340 -0.9940 -1.2340 C.3 1 UNK 0.0077 8 H -3.6100 1.2550 1.0528 H 1 UNK 0.1257 9 H1 -0.5509 2.7822 -0.4449 H 1 UNK 0.0550 10 H2 -0.9354 1.6201 0.8577 H 1 UNK 0.0550 11 H3 -3.0161 1.1031 -2.7422 H 1 UNK 0.0290 12 H4 -1.3923 1.7234 -2.9206 H 1 UNK 0.0290 13 H5 -2.6647 2.7636 -2.3272 H 1 UNK 0.0290 14 H6 -1.8338 -0.8542 -2.0309 H 1 UNK 0.0432 15 H7 -3.4788 -1.2928 -1.6376 H 1 UNK 0.0432 16 H8 -2.1733 -1.7526 -0.5713 H 1 UNK 0.0432 @BOND 1 6 4 1 2 7 3 1 3 4 3 1 4 4 5 2 5 3 2 am 6 2 1 2 7 2 8 1 8 5 9 1 9 5 10 1 10 6 11 1 11 6 12 1 12 6 13 1 13 7 14 1 14 7 15 1 15 7 16 1 @MOLECULE FDBF03876 16 16 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.0160 0.0870 -0.4680 O.3 1 UNK -0.3768 2 C 3.6230 1.3820 -0.3170 C.3 1 UNK 0.0560 3 C1 4.6120 1.2550 0.8280 C.3 1 UNK -0.0248 4 C2 5.0860 -0.1670 0.6590 C.3 1 UNK -0.0271 5 C3 3.8140 -0.8730 0.2400 C.3 1 UNK 0.0481 6 C4 2.5510 2.4280 -0.0780 C.3 1 UNK -0.0387 7 H 4.1430 1.7027 -1.1955 H 1 UNK 0.0593 8 H1 4.1344 1.3980 1.7748 H 1 UNK 0.0291 9 H2 5.3970 1.9819 0.8093 H 1 UNK 0.0291 10 H3 5.8385 -0.2389 -0.0983 H 1 UNK 0.0288 11 H4 5.5397 -0.5784 1.5364 H 1 UNK 0.0288 12 H5 4.0457 -1.7003 -0.3978 H 1 UNK 0.0560 13 H6 3.2892 -1.2525 1.0917 H 1 UNK 0.0560 14 H7 1.9872 2.1682 0.7935 H 1 UNK 0.0254 15 H8 1.8988 2.4703 -0.9252 H 1 UNK 0.0254 16 H9 3.0107 3.3834 0.0662 H 1 UNK 0.0254 @BOND 1 1 2 1 2 1 5 1 3 2 6 1 4 2 3 1 5 5 4 1 6 4 3 1 7 2 7 1 8 3 8 1 9 3 9 1 10 4 10 1 11 4 11 1 12 5 12 1 13 5 13 1 14 6 14 1 15 6 15 1 16 6 16 1 @MOLECULE FDBF03877 16 15 0 0 0 SMALL GASTEIGER @ATOM 1 O -4.2480 -0.5570 1.0530 O.2 1 UNK -0.2792 2 C -3.5510 0.3370 0.5850 C.2 1 UNK 0.2039 3 N -2.6920 0.2550 -0.5020 N.am 1 UNK -0.2922 4 C1 -1.9680 1.3450 -0.9190 C.2 1 UNK 0.0030 5 C2 -1.0810 1.9650 -0.1040 C.2 1 UNK -0.0703 6 C3 -2.2830 1.7640 -2.3290 C.3 1 UNK -0.0267 7 C4 -0.7880 1.5140 1.3170 C.3 1 UNK -0.0451 8 H -3.6100 1.2550 1.0528 H 1 UNK 0.1255 9 H1 -2.6001 -0.5994 -0.9825 H 1 UNK 0.1542 10 H2 -0.5768 2.7885 -0.4682 H 1 UNK 0.0584 11 H3 -3.0161 1.1031 -2.7422 H 1 UNK 0.0290 12 H4 -1.3923 1.7234 -2.9206 H 1 UNK 0.0290 13 H5 -2.6647 2.7636 -2.3272 H 1 UNK 0.0290 14 H6 -1.3828 0.6552 1.5484 H 1 UNK 0.0272 15 H7 -1.0235 2.3050 1.9980 H 1 UNK 0.0272 16 H8 0.2487 1.2641 1.4053 H 1 UNK 0.0272 @BOND 1 6 4 1 2 4 3 1 3 4 5 2 4 3 2 am 5 5 7 1 6 2 1 2 7 2 8 1 8 3 9 1 9 5 10 1 10 6 11 1 11 6 12 1 12 6 13 1 13 7 14 1 14 7 15 1 15 7 16 1 @MOLECULE FDBF03878 17 16 0 0 0 SMALL GASTEIGER @ATOM 1 S -0.2270 3.4070 -0.6460 S.3 1 UNK -0.1489 2 O -4.2480 -0.5570 1.0530 O.2 1 UNK -0.2790 3 C -3.5510 0.3370 0.5850 C.2 1 UNK 0.2063 4 N -2.6920 0.2550 -0.5020 N.am 1 UNK -0.2805 5 C1 -1.9680 1.3450 -0.9190 C.2 1 UNK 0.0157 6 C2 -1.0810 1.9650 -0.1040 C.2 1 UNK -0.0148 7 C3 -2.2830 1.7640 -2.3290 C.3 1 UNK -0.0258 8 C4 -2.5340 -0.9940 -1.2340 C.3 1 UNK 0.0077 9 H 0.6011 3.8415 0.3415 H 1 UNK 0.1066 10 H1 -3.6100 1.2550 1.0528 H 1 UNK 0.1257 11 H2 -0.9044 1.5898 0.8410 H 1 UNK 0.0703 12 H3 -3.0161 1.1031 -2.7422 H 1 UNK 0.0290 13 H4 -1.3923 1.7234 -2.9206 H 1 UNK 0.0290 14 H5 -2.6647 2.7636 -2.3272 H 1 UNK 0.0290 15 H6 -1.8338 -0.8542 -2.0309 H 1 UNK 0.0432 16 H7 -3.4788 -1.2928 -1.6376 H 1 UNK 0.0432 17 H8 -2.1733 -1.7526 -0.5713 H 1 UNK 0.0432 @BOND 1 7 5 1 2 8 4 1 3 5 4 1 4 5 6 2 5 1 6 1 6 4 3 am 7 3 2 2 8 1 9 1 9 3 10 1 10 6 11 1 11 7 12 1 12 7 13 1 13 7 14 1 14 8 15 1 15 8 16 1 16 8 17 1 @MOLECULE FDBF03879 19 18 0 0 0 SMALL GASTEIGER @ATOM 1 O -4.2480 -0.5570 1.0530 O.2 1 UNK -0.2790 2 C -3.5510 0.3370 0.5850 C.2 1 UNK 0.2062 3 N -2.6920 0.2550 -0.5020 N.am 1 UNK -0.2813 4 C1 -1.9680 1.3450 -0.9190 C.2 1 UNK 0.0056 5 C2 -1.0810 1.9650 -0.1040 C.2 1 UNK -0.0701 6 C3 -2.2830 1.7640 -2.3290 C.3 1 UNK -0.0265 7 C4 -2.5340 -0.9940 -1.2340 C.3 1 UNK 0.0077 8 C5 -0.7880 1.5140 1.3170 C.3 1 UNK -0.0451 9 H -3.6100 1.2550 1.0528 H 1 UNK 0.1257 10 H1 -0.5768 2.7885 -0.4682 H 1 UNK 0.0584 11 H2 -3.0161 1.1031 -2.7422 H 1 UNK 0.0290 12 H3 -1.3923 1.7234 -2.9206 H 1 UNK 0.0290 13 H4 -2.6647 2.7636 -2.3272 H 1 UNK 0.0290 14 H5 -1.8338 -0.8542 -2.0309 H 1 UNK 0.0432 15 H6 -3.4788 -1.2928 -1.6376 H 1 UNK 0.0432 16 H7 -2.1733 -1.7526 -0.5713 H 1 UNK 0.0432 17 H8 -1.3828 0.6552 1.5484 H 1 UNK 0.0272 18 H9 -1.0235 2.3050 1.9980 H 1 UNK 0.0272 19 H10 0.2487 1.2641 1.4053 H 1 UNK 0.0272 @BOND 1 6 4 1 2 7 3 1 3 4 3 1 4 4 5 2 5 3 2 am 6 5 8 1 7 2 1 2 8 2 9 1 9 5 10 1 10 6 11 1 11 6 12 1 12 6 13 1 13 7 14 1 14 7 15 1 15 7 16 1 16 8 17 1 17 8 18 1 18 8 19 1 @MOLECULE FDBF03880 20 19 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.0270 2.6130 2.3520 C.3 1 UNK 0.0477 2 O -2.3900 3.0140 2.3640 O.3 1 UNK -0.3947 3 O1 -4.2480 -0.5570 1.0530 O.2 1 UNK -0.2792 4 C1 -3.5510 0.3370 0.5850 C.2 1 UNK 0.2039 5 N -2.6920 0.2550 -0.5020 N.am 1 UNK -0.2922 6 C2 -1.9680 1.3450 -0.9190 C.2 1 UNK 0.0033 7 C3 -1.0810 1.9650 -0.1040 C.2 1 UNK -0.0650 8 C4 -2.2830 1.7640 -2.3290 C.3 1 UNK -0.0267 9 C5 -0.7880 1.5140 1.3170 C.3 1 UNK -0.0098 10 H -0.4158 3.4580 2.1125 H 1 UNK 0.0560 11 H1 -0.7758 2.2306 3.3192 H 1 UNK 0.0560 12 H2 -2.6319 3.3634 1.4920 H 1 UNK 0.2094 13 H3 -3.6100 1.2550 1.0528 H 1 UNK 0.1255 14 H4 -2.6001 -0.5994 -0.9825 H 1 UNK 0.1542 15 H5 -0.5768 2.7885 -0.4682 H 1 UNK 0.0588 16 H6 -3.0161 1.1031 -2.7422 H 1 UNK 0.0290 17 H7 -1.3923 1.7234 -2.9206 H 1 UNK 0.0290 18 H8 -2.6647 2.7636 -2.3272 H 1 UNK 0.0290 19 H9 0.2359 1.2086 1.3738 H 1 UNK 0.0330 20 H10 -1.4570 0.7100 1.5427 H 1 UNK 0.0330 @BOND 1 8 6 1 2 6 5 1 3 6 7 2 4 5 4 am 5 7 9 1 6 4 3 2 7 9 1 1 8 1 2 1 9 1 10 1 10 1 11 1 11 2 12 1 12 4 13 1 13 5 14 1 14 7 15 1 15 8 16 1 16 8 17 1 17 8 18 1 18 9 19 1 19 9 20 1 @MOLECULE FDBF03881 17 17 0 0 0 SMALL GASTEIGER @ATOM 1 S 1.4130 2.5050 -1.4820 S.3 1 UNK -0.1757 2 O 3.0160 0.0870 -0.4680 O.3 1 UNK -0.3758 3 C 3.6230 1.3820 -0.3170 C.3 1 UNK 0.0675 4 C1 4.6120 1.2550 0.8280 C.3 1 UNK -0.0238 5 C2 5.0860 -0.1670 0.6590 C.3 1 UNK -0.0271 6 C3 3.8140 -0.8730 0.2400 C.3 1 UNK 0.0481 7 C4 2.5510 2.4280 -0.0780 C.3 1 UNK 0.0170 8 H 0.4628 3.4484 -1.2441 H 1 UNK 0.1017 9 H1 4.1430 1.7027 -1.1955 H 1 UNK 0.0604 10 H2 4.1344 1.3980 1.7748 H 1 UNK 0.0291 11 H3 5.3970 1.9819 0.8093 H 1 UNK 0.0291 12 H4 5.8385 -0.2389 -0.0983 H 1 UNK 0.0288 13 H5 5.5397 -0.5784 1.5364 H 1 UNK 0.0288 14 H6 4.0457 -1.7003 -0.3978 H 1 UNK 0.0560 15 H7 3.2892 -1.2525 1.0917 H 1 UNK 0.0560 16 H8 2.0030 2.1746 0.8054 H 1 UNK 0.0399 17 H9 3.0201 3.3826 0.0388 H 1 UNK 0.0399 @BOND 1 1 7 1 2 2 3 1 3 2 6 1 4 3 7 1 5 3 4 1 6 6 5 1 7 5 4 1 8 1 8 1 9 3 9 1 10 4 10 1 11 4 11 1 12 5 12 1 13 5 13 1 14 6 14 1 15 6 15 1 16 7 16 1 17 7 17 1 @MOLECULE FDBF03882 20 19 0 0 0 SMALL GASTEIGER @ATOM 1 S -0.2270 3.4070 -0.6460 S.3 1 UNK -0.1457 2 O -4.2480 -0.5570 1.0530 O.2 1 UNK -0.2790 3 C -3.5510 0.3370 0.5850 C.2 1 UNK 0.2063 4 N -2.6920 0.2550 -0.5020 N.am 1 UNK -0.2803 5 C1 -1.9680 1.3450 -0.9190 C.2 1 UNK 0.0186 6 C2 -1.0810 1.9650 -0.1040 C.2 1 UNK -0.0038 7 C3 -2.2830 1.7640 -2.3290 C.3 1 UNK -0.0255 8 C4 -2.5340 -0.9940 -1.2340 C.3 1 UNK 0.0078 9 C5 -0.7880 1.5140 1.3170 C.3 1 UNK -0.0325 10 H -0.5845 3.6909 -1.9271 H 1 UNK 0.1068 11 H1 -3.6100 1.2550 1.0528 H 1 UNK 0.1257 12 H2 -3.0161 1.1031 -2.7422 H 1 UNK 0.0290 13 H3 -1.3923 1.7234 -2.9206 H 1 UNK 0.0290 14 H4 -2.6647 2.7636 -2.3272 H 1 UNK 0.0290 15 H5 -1.8338 -0.8542 -2.0309 H 1 UNK 0.0432 16 H6 -3.4788 -1.2928 -1.6376 H 1 UNK 0.0432 17 H7 -2.1733 -1.7526 -0.5713 H 1 UNK 0.0432 18 H8 -1.3577 0.6354 1.5370 H 1 UNK 0.0283 19 H9 -1.0551 2.2927 2.0006 H 1 UNK 0.0283 20 H10 0.2551 1.2963 1.4142 H 1 UNK 0.0283 @BOND 1 7 5 1 2 8 4 1 3 5 4 1 4 5 6 2 5 1 6 1 6 4 3 am 7 6 9 1 8 3 2 2 9 1 10 1 10 3 11 1 11 7 12 1 12 7 13 1 13 7 14 1 14 8 15 1 15 8 16 1 16 8 17 1 17 9 18 1 18 9 19 1 19 9 20 1 @MOLECULE FDBF03883 13 12 0 0 0 SMALL GASTEIGER @ATOM 1 O -4.2480 -0.5570 1.0530 O.2 1 UNK -0.2792 2 C -3.5510 0.3370 0.5850 C.2 1 UNK 0.2039 3 N -2.6920 0.2550 -0.5020 N.am 1 UNK -0.2925 4 C1 -1.9680 1.3450 -0.9190 C.2 1 UNK 0.0001 5 C2 -1.0810 1.9650 -0.1040 C.2 1 UNK -0.0818 6 C3 -2.2830 1.7640 -2.3290 C.3 1 UNK -0.0270 7 H -3.6100 1.2550 1.0528 H 1 UNK 0.1255 8 H1 -2.6001 -0.5994 -0.9825 H 1 UNK 0.1542 9 H2 -0.9244 1.6109 0.8526 H 1 UNK 0.0550 10 H3 -0.5620 2.7914 -0.4398 H 1 UNK 0.0550 11 H4 -3.0161 1.1031 -2.7422 H 1 UNK 0.0290 12 H5 -1.3923 1.7234 -2.9206 H 1 UNK 0.0290 13 H6 -2.6647 2.7636 -2.3272 H 1 UNK 0.0290 @BOND 1 1 2 2 2 2 3 am 3 3 4 1 4 4 5 2 5 4 6 1 6 2 7 1 7 3 8 1 8 5 9 1 9 5 10 1 10 6 11 1 11 6 12 1 12 6 13 1 @MOLECULE FDBF03884 16 16 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.0210 0.0210 2.0140 O.2 1 UNK -0.2792 2 C 2.5360 -0.2490 0.9200 C.2 1 UNK 0.2041 3 N 1.7690 0.5960 0.1090 N.am 1 UNK -0.2880 4 Cl -0.7060 4.8660 -1.3890 Cl 1 UNK -0.0835 5 C1 0.2490 3.9470 -0.2810 C.ar 1 UNK 0.0427 6 C2 0.6190 2.6330 -0.5480 C.ar 1 UNK -0.0221 7 C3 1.3890 1.9170 0.3610 C.ar 1 UNK 0.0345 8 C4 1.7950 2.5210 1.5510 C.ar 1 UNK -0.0404 9 C5 1.4290 3.8390 1.8250 C.ar 1 UNK -0.0586 10 C6 0.6550 4.5520 0.9080 C.ar 1 UNK -0.0433 11 H 2.7120 -1.1997 0.5593 H 1 UNK 0.1255 12 H1 1.4594 0.2126 -0.7433 H 1 UNK 0.1545 13 H2 0.3192 2.1859 -1.4285 H 1 UNK 0.0651 14 H3 2.3663 1.9927 2.2289 H 1 UNK 0.0636 15 H4 1.7302 4.2864 2.7048 H 1 UNK 0.0619 16 H5 0.3832 5.5269 1.1099 H 1 UNK 0.0632 @BOND 1 4 5 1 2 6 5 ar 3 6 7 ar 4 5 10 ar 5 3 7 1 6 3 2 am 7 7 8 ar 8 10 9 ar 9 2 1 2 10 8 9 ar 11 2 11 1 12 3 12 1 13 6 13 1 14 8 14 1 15 9 15 1 16 10 16 1 @MOLECULE FDBF03885 20 20 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.4090 0.6130 -0.6530 C.3 1 UNK 0.0124 2 O -5.5460 -1.6690 1.1890 O.3 1 UNK -0.3767 3 C1 -4.4890 -2.6320 1.1840 C.3 1 UNK 0.0635 4 C2 -3.6210 -2.4530 -0.0540 C.3 1 UNK 0.0382 5 N -3.1320 -1.0770 -0.1390 N.am 1 UNK -0.2973 6 C3 -4.1760 -0.0570 -0.0000 C.3 1 UNK 0.0382 7 C4 -5.0260 -0.3370 1.2330 C.3 1 UNK 0.0635 8 C5 -1.7960 -0.8300 -0.4500 C.2 1 UNK 0.2126 9 O1 -0.9370 -1.7080 -0.5600 O.2 1 UNK -0.2759 10 H -0.3662 0.6734 -0.8849 H 1 UNK 0.0323 11 H1 -1.6080 1.1649 0.2418 H 1 UNK 0.0323 12 H2 -1.9782 1.0248 -1.4600 H 1 UNK 0.0323 13 H3 -3.8876 -2.5014 2.0593 H 1 UNK 0.0575 14 H4 -4.9119 -3.6148 1.1749 H 1 UNK 0.0575 15 H5 -2.7868 -3.1209 0.0006 H 1 UNK 0.0487 16 H6 -4.2073 -2.6674 -0.9230 H 1 UNK 0.0487 17 H7 -4.7998 -0.0693 -0.8693 H 1 UNK 0.0487 18 H8 -3.7142 0.9024 0.1054 H 1 UNK 0.0487 19 H9 -5.8390 0.3578 1.2658 H 1 UNK 0.0575 20 H10 -4.4162 -0.2314 2.1059 H 1 UNK 0.0575 @BOND 1 1 8 1 2 9 8 2 3 8 5 am 4 5 4 1 5 5 6 1 6 4 3 1 7 6 7 1 8 3 2 1 9 2 7 1 10 1 10 1 11 1 11 1 12 1 12 1 13 3 13 1 14 3 14 1 15 4 15 1 16 4 16 1 17 6 17 1 18 6 18 1 19 7 19 1 20 7 20 1 @MOLECULE FDBF03886 19 19 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.1870 1.9700 -1.8290 C.3 1 UNK -0.0366 2 O 3.0210 0.0210 2.0140 O.2 1 UNK -0.2792 3 C1 2.5360 -0.2490 0.9200 C.2 1 UNK 0.2041 4 N 1.7690 0.5960 0.1090 N.am 1 UNK -0.2878 5 Cl -0.7060 4.8660 -1.3890 Cl 1 UNK -0.0832 6 C2 0.2490 3.9470 -0.2810 C.ar 1 UNK 0.0456 7 C3 0.6190 2.6330 -0.5480 C.ar 1 UNK -0.0110 8 C4 1.3890 1.9170 0.3610 C.ar 1 UNK 0.0375 9 C5 1.7950 2.5210 1.5510 C.ar 1 UNK -0.0401 10 C6 1.4290 3.8390 1.8250 C.ar 1 UNK -0.0586 11 C7 0.6550 4.5520 0.9080 C.ar 1 UNK -0.0430 12 H -0.3938 2.6572 -2.4081 H 1 UNK 0.0279 13 H1 -0.4033 1.1068 -1.6024 H 1 UNK 0.0279 14 H2 1.0510 1.6748 -2.3869 H 1 UNK 0.0279 15 H3 2.7120 -1.1997 0.5593 H 1 UNK 0.1255 16 H4 1.4594 0.2126 -0.7433 H 1 UNK 0.1545 17 H5 2.3663 1.9927 2.2289 H 1 UNK 0.0636 18 H6 1.7302 4.2864 2.7048 H 1 UNK 0.0619 19 H7 0.3832 5.5269 1.1099 H 1 UNK 0.0632 @BOND 1 1 7 1 2 5 6 1 3 7 6 ar 4 7 8 ar 5 6 11 ar 6 4 8 1 7 4 3 am 8 8 9 ar 9 11 10 ar 10 3 2 2 11 9 10 ar 12 1 12 1 13 1 13 1 14 1 14 1 15 3 15 1 16 4 16 1 17 9 17 1 18 10 18 1 19 11 19 1 @MOLECULE FDBF03887 26 26 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.4090 0.6130 -0.6530 C.3 1 UNK 0.0441 2 N -0.3150 0.6100 -1.5990 N.4 1 UNK 0.2314 3 C1 -0.7230 0.0070 -2.8740 C.3 1 UNK -0.0444 4 O -5.5460 -1.6690 1.1890 O.3 1 UNK -0.3767 5 C2 -4.4890 -2.6320 1.1840 C.3 1 UNK 0.0635 6 C3 -3.6210 -2.4530 -0.0540 C.3 1 UNK 0.0384 7 N1 -3.1320 -1.0770 -0.1390 N.am 1 UNK -0.2927 8 C4 -4.1760 -0.0570 -0.0000 C.3 1 UNK 0.0384 9 C5 -5.0260 -0.3370 1.2330 C.3 1 UNK 0.0635 10 C6 -1.7960 -0.8300 -0.4500 C.2 1 UNK 0.2608 11 O1 -0.9370 -1.7080 -0.5600 O.2 1 UNK -0.2697 12 H -2.2363 1.1670 -1.0449 H 1 UNK 0.0912 13 H1 -1.1240 1.0730 0.2701 H 1 UNK 0.0912 14 H2 -0.0153 1.5707 -1.7652 H 1 UNK 0.2016 15 H3 0.4499 0.0592 -1.2092 H 1 UNK 0.2016 16 H4 -1.5260 0.5744 -3.2961 H 1 UNK 0.0777 17 H5 -1.0470 -0.9987 -2.7054 H 1 UNK 0.0777 18 H6 0.1067 0.0059 -3.5497 H 1 UNK 0.0777 19 H7 -3.8876 -2.5014 2.0593 H 1 UNK 0.0575 20 H8 -4.9119 -3.6148 1.1749 H 1 UNK 0.0575 21 H9 -2.7868 -3.1209 0.0006 H 1 UNK 0.0487 22 H10 -4.2073 -2.6674 -0.9230 H 1 UNK 0.0487 23 H11 -4.7998 -0.0693 -0.8693 H 1 UNK 0.0487 24 H12 -3.7142 0.9024 0.1054 H 1 UNK 0.0487 25 H13 -5.8390 0.3578 1.2658 H 1 UNK 0.0575 26 H14 -4.4162 -0.2314 2.1059 H 1 UNK 0.0575 @BOND 1 3 2 1 2 2 1 1 3 1 10 1 4 11 10 2 5 10 7 am 6 7 6 1 7 7 8 1 8 6 5 1 9 8 9 1 10 5 4 1 11 4 9 1 12 1 12 1 13 1 13 1 14 2 14 1 15 2 15 1 16 3 16 1 17 3 17 1 18 3 18 1 19 5 19 1 20 5 20 1 21 6 21 1 22 6 22 1 23 8 23 1 24 8 24 1 25 9 25 1 26 9 26 1 @MOLECULE FDBF03888 25 25 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.1870 1.9700 -1.8290 C.3 1 UNK -0.0048 2 N -0.3150 0.6100 -1.5990 N.4 1 UNK 0.2282 3 C1 -0.7230 0.0070 -2.8740 C.3 1 UNK -0.0445 4 O 3.0210 0.0210 2.0140 O.2 1 UNK -0.2792 5 C2 2.5360 -0.2490 0.9200 C.2 1 UNK 0.2041 6 N1 1.7690 0.5960 0.1090 N.am 1 UNK -0.2876 7 Cl -0.7060 4.8660 -1.3890 Cl 1 UNK -0.0830 8 C3 0.2490 3.9470 -0.2810 C.ar 1 UNK 0.0509 9 C4 0.6190 2.6330 -0.5480 C.ar 1 UNK 0.0364 10 C5 1.3890 1.9170 0.3610 C.ar 1 UNK 0.0428 11 C6 1.7950 2.5210 1.5510 C.ar 1 UNK -0.0399 12 C7 1.4290 3.8390 1.8250 C.ar 1 UNK -0.0586 13 C8 0.6550 4.5520 0.9080 C.ar 1 UNK -0.0428 14 H -0.5897 2.5545 -2.2762 H 1 UNK 0.0867 15 H1 1.0394 1.9045 -2.4724 H 1 UNK 0.0867 16 H2 0.4215 0.0442 -1.1774 H 1 UNK 0.2014 17 H3 -1.1194 0.6498 -0.9731 H 1 UNK 0.2014 18 H4 0.1185 -0.0365 -3.5334 H 1 UNK 0.0777 19 H5 -1.4943 0.6006 -3.3186 H 1 UNK 0.0777 20 H6 -1.0906 -0.9826 -2.6991 H 1 UNK 0.0777 21 H7 2.7120 -1.1997 0.5593 H 1 UNK 0.1255 22 H8 1.4594 0.2126 -0.7433 H 1 UNK 0.1546 23 H9 2.3663 1.9927 2.2289 H 1 UNK 0.0636 24 H10 1.7302 4.2864 2.7048 H 1 UNK 0.0619 25 H11 0.3832 5.5269 1.1099 H 1 UNK 0.0632 @BOND 1 3 2 1 2 1 2 1 3 1 9 1 4 7 8 1 5 9 8 ar 6 9 10 ar 7 8 13 ar 8 6 10 1 9 6 5 am 10 10 11 ar 11 13 12 ar 12 5 4 2 13 11 12 ar 14 1 14 1 15 1 15 1 16 2 16 1 17 2 17 1 18 3 18 1 19 3 19 1 20 3 20 1 21 5 21 1 22 6 22 1 23 11 23 1 24 12 24 1 25 13 25 1 @MOLECULE FDBF03889 29 29 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.1870 1.9700 -1.8290 C.3 1 UNK -0.0429 2 C1 -1.4090 0.6130 -0.6530 C.3 1 UNK 0.0456 3 N -0.3150 0.6100 -1.5990 N.4 1 UNK 0.2374 4 C2 -0.7230 0.0070 -2.8740 C.3 1 UNK -0.0429 5 O -5.5460 -1.6690 1.1890 O.3 1 UNK -0.3767 6 C3 -4.4890 -2.6320 1.1840 C.3 1 UNK 0.0635 7 C4 -3.6210 -2.4530 -0.0540 C.3 1 UNK 0.0384 8 N1 -3.1320 -1.0770 -0.1390 N.am 1 UNK -0.2927 9 C5 -4.1760 -0.0570 -0.0000 C.3 1 UNK 0.0384 10 C6 -5.0260 -0.3370 1.2330 C.3 1 UNK 0.0635 11 C7 -1.7960 -0.8300 -0.4500 C.2 1 UNK 0.2609 12 O1 -0.9370 -1.7080 -0.5600 O.2 1 UNK -0.2697 13 H 0.9938 1.9384 -2.5311 H 1 UNK 0.0778 14 H1 0.5342 2.3830 -0.9050 H 1 UNK 0.0778 15 H2 -0.6011 2.5800 -2.2186 H 1 UNK 0.0778 16 H3 -2.2363 1.1670 -1.0449 H 1 UNK 0.0913 17 H4 -1.1240 1.0730 0.2701 H 1 UNK 0.0913 18 H5 0.4356 0.0485 -1.1968 H 1 UNK 0.2033 19 H6 -1.5109 0.5872 -3.3070 H 1 UNK 0.0778 20 H7 -1.0681 -0.9912 -2.7022 H 1 UNK 0.0778 21 H8 0.1126 -0.0145 -3.5420 H 1 UNK 0.0778 22 H9 -3.8876 -2.5014 2.0593 H 1 UNK 0.0575 23 H10 -4.9119 -3.6148 1.1749 H 1 UNK 0.0575 24 H11 -2.7868 -3.1209 0.0006 H 1 UNK 0.0487 25 H12 -4.2073 -2.6674 -0.9230 H 1 UNK 0.0487 26 H13 -4.7998 -0.0693 -0.8693 H 1 UNK 0.0487 27 H14 -3.7142 0.9024 0.1054 H 1 UNK 0.0487 28 H15 -5.8390 0.3578 1.2658 H 1 UNK 0.0575 29 H16 -4.4162 -0.2314 2.1059 H 1 UNK 0.0575 @BOND 1 4 3 1 2 1 3 1 3 3 2 1 4 2 11 1 5 12 11 2 6 11 8 am 7 8 7 1 8 8 9 1 9 7 6 1 10 9 10 1 11 6 5 1 12 5 10 1 13 1 13 1 14 1 14 1 15 1 15 1 16 2 16 1 17 2 17 1 18 3 18 1 19 4 19 1 20 4 20 1 21 4 21 1 22 6 22 1 23 6 23 1 24 7 24 1 25 7 25 1 26 9 26 1 27 9 27 1 28 10 28 1 29 10 29 1 @MOLECULE FDBF03890 24 24 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.1870 1.9700 -1.8290 C.3 1 UNK -0.0050 2 C1 -1.4090 0.6130 -0.6530 C.3 1 UNK -0.0430 3 N -0.3150 0.6100 -1.5990 N.4 1 UNK 0.2342 4 C2 -0.7230 0.0070 -2.8740 C.3 1 UNK -0.0430 5 Cl -0.7060 4.8660 -1.3890 Cl 1 UNK -0.0831 6 C3 0.2490 3.9470 -0.2810 C.ar 1 UNK 0.0492 7 C4 0.6190 2.6330 -0.5480 C.ar 1 UNK 0.0153 8 C5 1.3890 1.9170 0.3610 C.ar 1 UNK -0.0521 9 C6 1.7950 2.5210 1.5510 C.ar 1 UNK -0.0612 10 C7 1.4290 3.8390 1.8250 C.ar 1 UNK -0.0604 11 C8 0.6550 4.5520 0.9080 C.ar 1 UNK -0.0429 12 H -0.5897 2.5545 -2.2762 H 1 UNK 0.0867 13 H1 1.0394 1.9045 -2.4724 H 1 UNK 0.0867 14 H2 -1.7547 -0.3886 -0.5043 H 1 UNK 0.0778 15 H3 -2.2085 1.2134 -1.0342 H 1 UNK 0.0778 16 H4 -1.0732 1.0165 0.2794 H 1 UNK 0.0778 17 H5 0.4356 0.0485 -1.1968 H 1 UNK 0.2031 18 H6 -1.5109 0.5872 -3.3070 H 1 UNK 0.0778 19 H7 -1.0681 -0.9912 -2.7022 H 1 UNK 0.0778 20 H8 0.1126 -0.0145 -3.5420 H 1 UNK 0.0778 21 H9 1.6593 0.9423 0.1563 H 1 UNK 0.0623 22 H10 2.3663 1.9927 2.2289 H 1 UNK 0.0618 23 H11 1.7302 4.2864 2.7048 H 1 UNK 0.0618 24 H12 0.3832 5.5269 1.1099 H 1 UNK 0.0632 @BOND 1 4 3 1 2 1 3 1 3 1 7 1 4 3 2 1 5 5 6 1 6 7 6 ar 7 7 8 ar 8 6 11 ar 9 8 9 ar 10 11 10 ar 11 9 10 ar 12 1 12 1 13 1 13 1 14 2 14 1 15 2 15 1 16 2 16 1 17 3 17 1 18 4 18 1 19 4 19 1 20 4 20 1 21 8 21 1 22 9 22 1 23 10 23 1 24 11 24 1 @MOLECULE FDBF03891 28 28 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.1870 1.9700 -1.8290 C.3 1 UNK -0.0032 2 C1 -1.4090 0.6130 -0.6530 C.3 1 UNK -0.0430 3 N -0.3150 0.6100 -1.5990 N.4 1 UNK 0.2343 4 C2 -0.7230 0.0070 -2.8740 C.3 1 UNK -0.0430 5 O 3.0210 0.0210 2.0140 O.2 1 UNK -0.2792 6 C3 2.5360 -0.2490 0.9200 C.2 1 UNK 0.2041 7 N1 1.7690 0.5960 0.1090 N.am 1 UNK -0.2876 8 Cl -0.7060 4.8660 -1.3890 Cl 1 UNK -0.0830 9 C4 0.2490 3.9470 -0.2810 C.ar 1 UNK 0.0509 10 C5 0.6190 2.6330 -0.5480 C.ar 1 UNK 0.0364 11 C6 1.3890 1.9170 0.3610 C.ar 1 UNK 0.0428 12 C7 1.7950 2.5210 1.5510 C.ar 1 UNK -0.0399 13 C8 1.4290 3.8390 1.8250 C.ar 1 UNK -0.0586 14 C9 0.6550 4.5520 0.9080 C.ar 1 UNK -0.0428 15 H -0.5897 2.5545 -2.2762 H 1 UNK 0.0868 16 H1 1.0394 1.9045 -2.4724 H 1 UNK 0.0868 17 H2 -1.7547 -0.3886 -0.5043 H 1 UNK 0.0778 18 H3 -2.2085 1.2134 -1.0342 H 1 UNK 0.0778 19 H4 -1.0732 1.0165 0.2794 H 1 UNK 0.0778 20 H5 0.4356 0.0485 -1.1968 H 1 UNK 0.2031 21 H6 -1.5109 0.5872 -3.3070 H 1 UNK 0.0778 22 H7 -1.0681 -0.9912 -2.7022 H 1 UNK 0.0778 23 H8 0.1126 -0.0145 -3.5420 H 1 UNK 0.0778 24 H9 2.7120 -1.1997 0.5593 H 1 UNK 0.1255 25 H10 1.4594 0.2126 -0.7433 H 1 UNK 0.1546 26 H11 2.3663 1.9927 2.2289 H 1 UNK 0.0636 27 H12 1.7302 4.2864 2.7048 H 1 UNK 0.0619 28 H13 0.3832 5.5269 1.1099 H 1 UNK 0.0632 @BOND 1 4 3 1 2 1 3 1 3 1 10 1 4 3 2 1 5 8 9 1 6 10 9 ar 7 10 11 ar 8 9 14 ar 9 7 11 1 10 7 6 am 11 11 12 ar 12 14 13 ar 13 6 5 2 14 12 13 ar 15 1 15 1 16 1 16 1 17 2 17 1 18 2 18 1 19 2 19 1 20 3 20 1 21 4 21 1 22 4 22 1 23 4 23 1 24 6 24 1 25 7 25 1 26 12 26 1 27 13 27 1 28 14 28 1 @MOLECULE FDBF03892 17 17 0 0 0 SMALL GASTEIGER @ATOM 1 O -5.5460 -1.6690 1.1890 O.3 1 UNK -0.3767 2 C -4.4890 -2.6320 1.1840 C.3 1 UNK 0.0635 3 C1 -3.6210 -2.4530 -0.0540 C.3 1 UNK 0.0379 4 N -3.1320 -1.0770 -0.1390 N.am 1 UNK -0.2997 5 C2 -4.1760 -0.0570 -0.0000 C.3 1 UNK 0.0379 6 C3 -5.0260 -0.3370 1.2330 C.3 1 UNK 0.0635 7 C4 -1.7960 -0.8300 -0.4500 C.2 1 UNK 0.2026 8 O1 -0.9370 -1.7080 -0.5600 O.2 1 UNK -0.2793 9 H -4.9078 -3.6166 1.1827 H 1 UNK 0.0575 10 H1 -3.8857 -2.4930 2.0567 H 1 UNK 0.0575 11 H2 -4.1999 -2.6760 -0.9258 H 1 UNK 0.0487 12 H3 -2.7834 -3.1158 0.0104 H 1 UNK 0.0487 13 H4 -4.7998 -0.0693 -0.8693 H 1 UNK 0.0487 14 H5 -3.7142 0.9024 0.1054 H 1 UNK 0.0487 15 H6 -4.4235 -0.2226 2.1098 H 1 UNK 0.0575 16 H7 -5.8429 0.3537 1.2552 H 1 UNK 0.0575 17 H8 -1.5073 0.1497 -0.5976 H 1 UNK 0.1253 @BOND 1 1 2 1 2 1 6 1 3 2 3 1 4 3 4 1 5 4 5 1 6 4 7 am 7 5 6 1 8 7 8 2 9 2 9 1 10 2 10 1 11 3 11 1 12 3 12 1 13 5 13 1 14 5 14 1 15 6 15 1 16 6 16 1 17 7 17 1 @MOLECULE FDBF03893 22 23 0 0 0 SMALL GASTEIGER @ATOM 1 F 6.6610 -1.9970 -0.3860 F 1 UNK -0.1658 2 C 5.8970 -0.9870 0.1190 C.3 1 UNK 0.4194 3 F1 6.4930 0.1640 -0.3050 F 1 UNK -0.1658 4 F2 6.0790 -1.0230 1.4690 F 1 UNK -0.1658 5 N -0.0940 0.6360 -0.1210 N.pl3 1 UNK -0.3574 6 N1 3.9570 0.8950 0.9470 N.ar 1 UNK -0.2543 7 C1 3.5420 -0.1260 0.1730 C.ar 1 UNK 0.0843 8 C2 2.1940 -0.2650 -0.2170 C.ar 1 UNK 0.0216 9 C3 1.2770 0.7000 0.2230 C.ar 1 UNK 0.0353 10 C4 1.7010 1.7530 1.0200 C.ar 1 UNK -0.0223 11 C5 3.0400 1.8040 1.3510 C.ar 1 UNK 0.0300 12 C6 1.7960 -1.3430 -1.0250 C.ar 1 UNK -0.0508 13 C7 2.7280 -2.2870 -1.4490 C.ar 1 UNK -0.0605 14 C8 4.0580 -2.1570 -1.0680 C.ar 1 UNK -0.0480 15 C9 4.4530 -1.0840 -0.2650 C.ar 1 UNK 0.0807 16 H -0.4261 -0.0992 -0.6854 H 1 UNK 0.1423 17 H1 -0.7158 1.3266 0.2040 H 1 UNK 0.1423 18 H2 1.0397 2.4718 1.3532 H 1 UNK 0.0651 19 H3 3.3620 2.5848 1.9441 H 1 UNK 0.0830 20 H4 0.8074 -1.4360 -1.3060 H 1 UNK 0.0625 21 H5 2.4328 -3.0780 -2.0424 H 1 UNK 0.0618 22 H6 4.7540 -2.8530 -1.3782 H 1 UNK 0.0624 @BOND 1 13 14 ar 2 13 12 ar 3 14 15 ar 4 12 8 ar 5 1 2 1 6 3 2 1 7 15 2 1 8 15 7 ar 9 8 7 ar 10 8 9 ar 11 5 9 1 12 2 4 1 13 7 6 ar 14 9 10 ar 15 6 11 ar 16 10 11 ar 17 5 16 1 18 5 17 1 19 10 18 1 20 11 19 1 21 12 20 1 22 13 21 1 23 14 22 1 @MOLECULE FDBF03894 27 28 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.1840 0.3110 -0.4950 C.3 1 UNK -0.0431 2 O -3.3260 -0.9000 -0.0400 O.3 1 UNK -0.4418 3 C1 -3.0540 0.4890 0.2650 C.3 1 UNK 0.1401 4 C2 -2.0570 0.5620 1.4240 C.3 1 UNK 0.0292 5 C3 -0.6720 0.0490 1.0170 C.3 1 UNK -0.0284 6 N -0.1620 0.7720 -0.1550 N.4 1 UNK 0.2333 7 C4 -1.0620 0.6200 -1.3050 C.3 1 UNK -0.0284 8 C5 -2.4610 1.1570 -0.9850 C.3 1 UNK 0.0292 9 C6 -4.4170 1.0590 0.6340 C.3 1 UNK 0.0551 10 N1 -5.3180 0.1130 0.0610 N.am 1 UNK -0.2773 11 C7 -4.6680 -1.0520 -0.2740 C.2 1 UNK 0.4010 12 O1 -5.1750 -2.0800 -0.7000 O.2 1 UNK -0.2265 13 H 1.5395 0.8475 -1.3498 H 1 UNK 0.0777 14 H1 1.1573 -0.7355 -0.7165 H 1 UNK 0.0777 15 H2 1.8398 0.4837 0.3326 H 1 UNK 0.0777 16 H3 -2.4229 -0.0343 2.2336 H 1 UNK 0.0356 17 H4 -1.9595 1.5872 1.7145 H 1 UNK 0.0356 18 H5 0.0052 0.1865 1.8340 H 1 UNK 0.0816 19 H6 -0.7546 -0.9879 0.7663 H 1 UNK 0.0816 20 H7 -0.1183 1.7632 0.0817 H 1 UNK 0.2030 21 H8 -0.6614 1.1616 -2.1363 H 1 UNK 0.0816 22 H9 -1.1426 -0.4211 -1.5383 H 1 UNK 0.0816 23 H10 -3.1045 0.9664 -1.8183 H 1 UNK 0.0356 24 H11 -2.3799 2.2069 -0.7953 H 1 UNK 0.0356 25 H12 -4.5380 1.1130 1.6958 H 1 UNK 0.0502 26 H13 -4.5692 2.0578 0.2815 H 1 UNK 0.0502 27 H14 -6.2796 0.2731 -0.0767 H 1 UNK 0.1521 @BOND 1 7 8 1 2 7 6 1 3 8 3 1 4 12 11 2 5 1 6 1 6 11 2 1 7 11 10 am 8 6 5 1 9 2 3 1 10 10 9 1 11 3 9 1 12 3 4 1 13 5 4 1 14 1 13 1 15 1 14 1 16 1 15 1 17 4 16 1 18 4 17 1 19 5 18 1 20 5 19 1 21 6 20 1 22 7 21 1 23 7 22 1 24 8 23 1 25 8 24 1 26 9 25 1 27 9 26 1 28 10 27 1 @MOLECULE FDBF03895 30 31 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.1840 0.3110 -0.4950 C.3 1 UNK -0.0348 2 O -3.3260 -0.9000 -0.0400 O.3 1 UNK -0.4418 3 C1 -3.0540 0.4890 0.2650 C.3 1 UNK 0.1401 4 C2 -2.0570 0.5620 1.4240 C.3 1 UNK 0.0292 5 C3 -0.6720 0.0490 1.0170 C.3 1 UNK -0.0282 6 N -0.1620 0.7720 -0.1550 N.4 1 UNK 0.2352 7 C4 -1.0620 0.6200 -1.3050 C.3 1 UNK -0.0282 8 C5 -2.4610 1.1570 -0.9850 C.3 1 UNK 0.0292 9 C6 -4.4170 1.0590 0.6340 C.3 1 UNK 0.0551 10 N1 -5.3180 0.1130 0.0610 N.am 1 UNK -0.2773 11 C7 -4.6680 -1.0520 -0.2740 C.2 1 UNK 0.4010 12 O1 -5.1750 -2.0800 -0.7000 O.2 1 UNK -0.2265 13 C8 2.1620 0.5840 0.6480 C.3 1 UNK -0.0245 14 H 1.5186 0.8247 -1.3720 H 1 UNK 0.0812 15 H1 1.1490 -0.7442 -0.6689 H 1 UNK 0.0812 16 H2 -2.4229 -0.0343 2.2336 H 1 UNK 0.0356 17 H3 -1.9595 1.5872 1.7145 H 1 UNK 0.0356 18 H4 0.0052 0.1865 1.8340 H 1 UNK 0.0816 19 H5 -0.7546 -0.9879 0.7663 H 1 UNK 0.0816 20 H6 -0.1183 1.7632 0.0817 H 1 UNK 0.2033 21 H7 -0.6614 1.1616 -2.1363 H 1 UNK 0.0816 22 H8 -1.1426 -0.4211 -1.5383 H 1 UNK 0.0816 23 H9 -3.1045 0.9664 -1.8183 H 1 UNK 0.0356 24 H10 -2.3799 2.2069 -0.7953 H 1 UNK 0.0356 25 H11 -4.5380 1.1130 1.6958 H 1 UNK 0.0502 26 H12 -4.5692 2.0578 0.2815 H 1 UNK 0.0502 27 H13 -6.2796 0.2731 -0.0767 H 1 UNK 0.1521 28 H14 2.2081 1.6367 0.8342 H 1 UNK 0.0281 29 H15 3.1339 0.2265 0.3789 H 1 UNK 0.0281 30 H16 1.8284 0.0799 1.5309 H 1 UNK 0.0281 @BOND 1 7 8 1 2 7 6 1 3 8 3 1 4 12 11 2 5 1 6 1 6 1 13 1 7 11 2 1 8 11 10 am 9 6 5 1 10 2 3 1 11 10 9 1 12 3 9 1 13 3 4 1 14 5 4 1 15 1 14 1 16 1 15 1 17 4 16 1 18 4 17 1 19 5 18 1 20 5 19 1 21 6 20 1 22 7 21 1 23 7 22 1 24 8 23 1 25 8 24 1 26 9 25 1 27 9 26 1 28 10 27 1 29 13 28 1 30 13 29 1 31 13 30 1 @MOLECULE FDBF03896 24 25 0 0 0 SMALL GASTEIGER @ATOM 1 O -3.3260 -0.9000 -0.0400 O.3 1 UNK -0.4418 2 C -3.0540 0.4890 0.2650 C.3 1 UNK 0.1401 3 C1 -2.0570 0.5620 1.4240 C.3 1 UNK 0.0291 4 C2 -0.6720 0.0490 1.0170 C.3 1 UNK -0.0299 5 N -0.1620 0.7720 -0.1550 N.4 1 UNK 0.2272 6 C3 -1.0620 0.6200 -1.3050 C.3 1 UNK -0.0299 7 C4 -2.4610 1.1570 -0.9850 C.3 1 UNK 0.0291 8 C5 -4.4170 1.0590 0.6340 C.3 1 UNK 0.0551 9 N1 -5.3180 0.1130 0.0610 N.am 1 UNK -0.2773 10 C6 -4.6680 -1.0520 -0.2740 C.2 1 UNK 0.4010 11 O1 -5.1750 -2.0800 -0.7000 O.2 1 UNK -0.2265 12 H -2.4229 -0.0343 2.2336 H 1 UNK 0.0356 13 H1 -1.9595 1.5872 1.7145 H 1 UNK 0.0356 14 H2 -0.7407 -0.9926 0.7820 H 1 UNK 0.0815 15 H3 0.0017 0.2077 1.8330 H 1 UNK 0.0815 16 H4 0.7566 0.4025 -0.4002 H 1 UNK 0.2013 17 H5 -0.1002 1.7630 0.0783 H 1 UNK 0.2013 18 H6 -1.1350 -0.4173 -1.5570 H 1 UNK 0.0815 19 H7 -0.6627 1.1790 -2.1254 H 1 UNK 0.0815 20 H8 -2.3975 2.2119 -0.8173 H 1 UNK 0.0356 21 H9 -3.1000 0.9384 -1.8149 H 1 UNK 0.0356 22 H10 -4.5566 2.0311 0.2092 H 1 UNK 0.0502 23 H11 -4.5516 1.1895 1.6874 H 1 UNK 0.0502 24 H12 -6.2796 0.2731 -0.0767 H 1 UNK 0.1521 @BOND 1 1 2 1 2 1 10 1 3 2 3 1 4 2 7 1 5 2 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 am 12 10 11 2 13 3 12 1 14 3 13 1 15 4 14 1 16 4 15 1 17 5 16 1 18 5 17 1 19 6 18 1 20 6 19 1 21 7 20 1 22 7 21 1 23 8 22 1 24 8 23 1 25 9 24 1 @MOLECULE FDBF03897 18 18 0 0 0 SMALL GASTEIGER @ATOM 1 S 0.6340 0.5370 -1.6210 S.3 1 UNK -0.1045 2 C 1.4280 -0.9090 -0.8780 C.3 1 UNK 0.0762 3 C1 0.4850 -1.4220 0.1930 C.2 1 UNK 0.2299 4 O 0.7500 -2.3960 0.8930 O.2 1 UNK -0.2743 5 N -0.6800 -0.6510 0.2580 N.am 1 UNK -0.2715 6 C2 -0.7700 0.4100 -0.6200 C.2 1 UNK 0.0524 7 C3 -1.7930 1.2670 -0.7250 C.3 1 UNK 0.0315 8 C4 -2.9700 1.1210 0.1530 C.2 1 UNK 0.0478 9 O1 -3.8570 0.3070 -0.4810 O.co2 1 UNK -0.5494 10 O2 -3.1070 1.6460 1.2470 O.co2 1 UNK -0.5494 11 C5 -1.7340 -0.9640 1.2120 C.3 1 UNK 0.0085 12 H 2.3651 -0.6319 -0.4422 H 1 UNK 0.0475 13 H1 1.6214 -1.6620 -1.6132 H 1 UNK 0.0475 14 H2 -2.1487 1.2017 -1.7320 H 1 UNK 0.0391 15 H3 -1.3673 2.1980 -0.4135 H 1 UNK 0.0391 16 H4 -1.4518 -1.8213 1.7867 H 1 UNK 0.0433 17 H5 -2.6420 -1.1709 0.6851 H 1 UNK 0.0433 18 H6 -1.8829 -0.1298 1.8654 H 1 UNK 0.0433 @BOND 1 1 2 1 2 1 6 2 3 2 3 1 4 3 4 2 5 3 5 am 6 5 6 1 7 5 11 1 8 6 7 1 9 7 8 1 10 8 9 ar 11 8 10 ar 12 2 12 1 13 2 13 1 14 7 14 1 15 7 15 1 16 11 16 1 17 11 17 1 18 11 18 1 @MOLECULE FDBF03898 17 17 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.3620 -0.9650 -0.6910 O.3 1 UNK -0.4644 2 C 3.4300 -1.5580 -0.0890 C.2 1 UNK 0.3404 3 O1 3.5330 -2.7450 0.1830 O.2 1 UNK -0.2449 4 C1 1.2780 -1.8230 -1.0260 C.3 1 UNK 0.0820 5 N 5.2210 1.7130 0.1170 N.ar 1 UNK -0.2624 6 C2 4.2990 0.7540 -0.1260 C.ar 1 UNK 0.0415 7 C3 4.4870 -0.5600 0.2090 C.ar 1 UNK 0.0770 8 C4 5.6520 -0.9580 0.8210 C.ar 1 UNK -0.0449 9 C5 6.6240 -0.0000 1.0880 C.ar 1 UNK -0.0428 10 C6 6.3620 1.3100 0.7200 C.ar 1 UNK 0.0276 11 H 0.5014 -1.2518 -1.4902 H 1 UNK 0.0661 12 H1 0.8996 -2.2833 -0.1373 H 1 UNK 0.0661 13 H2 1.6176 -2.5792 -1.7025 H 1 UNK 0.0661 14 H3 3.4148 1.0246 -0.5841 H 1 UNK 0.0838 15 H4 5.8019 -1.9465 1.0768 H 1 UNK 0.0627 16 H5 7.5126 -0.2566 1.5458 H 1 UNK 0.0633 17 H6 7.0823 2.0219 0.9185 H 1 UNK 0.0829 @BOND 1 4 1 1 2 1 2 1 3 6 5 ar 4 6 7 ar 5 2 3 2 6 2 7 1 7 5 10 ar 8 7 8 ar 9 10 9 ar 10 8 9 ar 11 4 11 1 12 4 12 1 13 4 13 1 14 6 14 1 15 8 15 1 16 9 16 1 17 10 17 1 @MOLECULE FDBF03899 18 17 0 0 0 SMALL GASTEIGER @ATOM 1 O -2.1320 1.2050 0.9980 O.3 1 UNK -0.3779 2 O1 -0.2720 -0.0090 -0.7620 O.3 1 UNK -0.4660 3 C -1.2640 0.8100 -1.2200 C.2 1 UNK 0.3383 4 O2 -1.7750 0.7520 -2.3320 O.2 1 UNK -0.2476 5 C1 0.1840 -1.0040 -1.6840 C.3 1 UNK 0.0818 6 C2 -1.6310 1.8500 -0.1650 C.3 1 UNK 0.1564 7 C3 -2.7120 2.7940 -0.6910 C.3 1 UNK -0.0258 8 C4 -0.3760 2.6230 0.2270 C.3 1 UNK -0.0258 9 H -2.9324 0.7060 0.7716 H 1 UNK 0.2109 10 H1 0.9563 -1.5867 -1.2269 H 1 UNK 0.0661 11 H2 0.5687 -0.5276 -2.5615 H 1 UNK 0.0661 12 H3 -0.6320 -1.6417 -1.9530 H 1 UNK 0.0661 13 H4 -2.3550 3.2913 -1.5686 H 1 UNK 0.0263 14 H5 -2.9476 3.5197 0.0592 H 1 UNK 0.0263 15 H6 -3.5900 2.2319 -0.9318 H 1 UNK 0.0263 16 H7 0.0211 3.1187 -0.6341 H 1 UNK 0.0263 17 H8 0.3540 1.9443 0.6161 H 1 UNK 0.0263 18 H9 -0.6226 3.3483 0.9740 H 1 UNK 0.0263 @BOND 1 4 3 2 2 5 2 1 3 3 2 1 4 3 6 1 5 7 6 1 6 6 8 1 7 6 1 1 8 1 9 1 9 5 10 1 10 5 11 1 11 5 12 1 12 7 13 1 13 7 14 1 14 7 15 1 15 8 16 1 16 8 17 1 17 8 18 1 @MOLECULE FDBF03900 24 25 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.4840 -1.0220 -0.1600 C.ar 1 UNK 0.0313 2 C1 1.6300 -0.9640 0.6350 C.ar 1 UNK -0.0405 3 C2 2.8860 -1.1600 0.0620 C.ar 1 UNK -0.0600 4 C3 2.9980 -1.4120 -1.3060 C.ar 1 UNK -0.0616 5 C4 1.8530 -1.4700 -2.1000 C.ar 1 UNK -0.0600 6 C5 0.5960 -1.2750 -1.5270 C.ar 1 UNK -0.0405 7 C6 -2.0670 -1.3190 0.0950 C.ar 1 UNK 0.0313 8 C7 -3.2120 -0.5700 0.3670 C.ar 1 UNK -0.0405 9 C8 -4.4700 -1.0750 0.0400 C.ar 1 UNK -0.0600 10 C9 -4.5840 -2.3290 -0.5600 C.ar 1 UNK -0.0616 11 C10 -3.4400 -3.0790 -0.8320 C.ar 1 UNK -0.0600 12 C11 -2.1810 -2.5740 -0.5040 C.ar 1 UNK -0.0405 13 N -0.7830 -0.8260 0.4180 N.pl3 1 UNK -0.3145 14 H 1.5477 -0.7761 1.6464 H 1 UNK 0.0636 15 H1 3.7332 -1.1187 0.6499 H 1 UNK 0.0618 16 H2 3.9279 -1.5554 -1.7300 H 1 UNK 0.0618 17 H3 1.9355 -1.6572 -3.1115 H 1 UNK 0.0618 18 H4 -0.2512 -1.3180 -2.1148 H 1 UNK 0.0636 19 H5 -3.1280 0.3581 0.8104 H 1 UNK 0.0636 20 H6 -5.3168 -0.5208 0.2420 H 1 UNK 0.0618 21 H7 -5.5151 -2.7020 -0.8027 H 1 UNK 0.0618 22 H8 -3.5245 -4.0070 -1.2756 H 1 UNK 0.0618 23 H9 -1.3343 -3.1288 -0.7045 H 1 UNK 0.0636 24 H10 -0.7733 -0.2286 1.2005 H 1 UNK 0.1522 @BOND 1 5 6 ar 2 5 4 ar 3 6 1 ar 4 4 3 ar 5 11 10 ar 6 11 12 ar 7 10 9 ar 8 12 7 ar 9 1 13 1 10 1 2 ar 11 9 8 ar 12 3 2 ar 13 7 8 ar 14 7 13 1 15 2 14 1 16 3 15 1 17 4 16 1 18 5 17 1 19 6 18 1 20 8 19 1 21 9 20 1 22 10 21 1 23 11 22 1 24 12 23 1 25 13 24 1 @MOLECULE FDBF03902 21 20 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.0380 -1.6250 -0.5660 C.3 1 UNK -0.0346 2 C1 -2.4210 -2.9090 0.1400 C.3 1 UNK -0.0245 3 O 0.0750 0.4590 -2.0130 O.2 1 UNK -0.2702 4 C2 -0.2170 0.4590 -0.8200 C.2 1 UNK 0.2557 5 N 0.6430 0.2570 0.2550 N.am 1 UNK -0.3249 6 N1 -2.0750 -0.4820 0.3440 N.4 1 UNK 0.2394 7 C3 -1.6450 0.7350 -0.3470 C.3 1 UNK 0.0455 8 C4 -3.4180 -0.3090 0.8950 C.3 1 UNK -0.0426 9 H -2.7233 -1.4522 -1.3694 H 1 UNK 0.0812 10 H1 -1.0386 -1.7292 -0.9337 H 1 UNK 0.0812 11 H2 -3.4193 -2.8252 0.5160 H 1 UNK 0.0281 12 H3 -1.7473 -3.0838 0.9527 H 1 UNK 0.0281 13 H4 -2.3670 -3.7251 -0.5499 H 1 UNK 0.0281 14 H5 1.5959 0.0687 0.0944 H 1 UNK 0.1451 15 H6 0.2986 0.3023 1.1762 H 1 UNK 0.1451 16 H7 -1.4313 -0.6618 1.1145 H 1 UNK 0.2035 17 H8 -2.2828 0.9349 -1.1826 H 1 UNK 0.0913 18 H9 -1.6905 1.5905 0.2941 H 1 UNK 0.0913 19 H10 -4.1081 -0.1191 0.0996 H 1 UNK 0.0778 20 H11 -3.4209 0.5174 1.5747 H 1 UNK 0.0778 21 H12 -3.7079 -1.1987 1.4140 H 1 UNK 0.0778 @BOND 1 3 4 2 2 4 7 1 3 4 5 am 4 1 2 1 5 1 6 1 6 7 6 1 7 6 8 1 8 1 9 1 9 1 10 1 10 2 11 1 11 2 12 1 12 2 13 1 13 5 14 1 14 5 15 1 15 6 16 1 16 7 17 1 17 7 18 1 18 8 19 1 19 8 20 1 20 8 21 1 @MOLECULE FDBF03903 31 31 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.0300 -0.0220 0.2090 C.ar 1 UNK 0.0394 2 C1 2.4590 -1.3400 0.1550 C.ar 1 UNK -0.0290 3 C2 3.8260 -1.6150 0.1110 C.ar 1 UNK -0.0571 4 C3 4.7480 -0.5680 0.1210 C.ar 1 UNK -0.0611 5 C4 4.3040 0.7530 0.1750 C.ar 1 UNK -0.0571 6 C5 2.9370 1.0280 0.2200 C.ar 1 UNK -0.0290 7 C6 1.4960 -2.4820 0.1430 C.3 1 UNK -0.0379 8 C7 2.4920 2.4530 0.2780 C.3 1 UNK -0.0379 9 O 0.0750 0.4590 -2.0130 O.2 1 UNK -0.2696 10 C8 -0.2170 0.4590 -0.8200 C.2 1 UNK 0.2623 11 N 0.6430 0.2570 0.2550 N.am 1 UNK -0.2807 12 N1 -2.0750 -0.4820 0.3440 N.4 1 UNK 0.2314 13 C9 -1.6450 0.7350 -0.3470 C.3 1 UNK 0.0443 14 C10 -3.4180 -0.3090 0.8950 C.3 1 UNK -0.0444 15 H 4.1550 -2.5923 0.0711 H 1 UNK 0.0621 16 H1 5.7593 -0.7712 0.0884 H 1 UNK 0.0618 17 H2 4.9866 1.5270 0.1817 H 1 UNK 0.0621 18 H3 2.0369 -3.4042 0.0989 H 1 UNK 0.0278 19 H4 0.8579 -2.4015 -0.7122 H 1 UNK 0.0278 20 H5 0.9034 -2.4582 1.0336 H 1 UNK 0.0278 21 H6 3.3484 3.0944 0.2769 H 1 UNK 0.0278 22 H7 1.9269 2.6141 1.1722 H 1 UNK 0.0278 23 H8 1.8820 2.6711 -0.5736 H 1 UNK 0.0278 24 H9 0.2402 0.3148 1.1515 H 1 UNK 0.1550 25 H10 -1.4243 -0.6852 1.1027 H 1 UNK 0.2016 26 H11 -2.0884 -1.2535 -0.3231 H 1 UNK 0.2016 27 H12 -2.2828 0.9349 -1.1826 H 1 UNK 0.0912 28 H13 -1.6905 1.5905 0.2941 H 1 UNK 0.0912 29 H14 -3.4143 0.4989 1.5966 H 1 UNK 0.0777 30 H15 -3.7195 -1.2090 1.3890 H 1 UNK 0.0777 31 H16 -4.1031 -0.0903 0.1027 H 1 UNK 0.0777 @BOND 1 9 10 2 2 10 13 1 3 10 11 am 4 13 12 1 5 3 4 ar 6 3 2 ar 7 4 5 ar 8 7 2 1 9 2 1 ar 10 5 6 ar 11 1 6 ar 12 1 11 1 13 6 8 1 14 12 14 1 15 3 15 1 16 4 16 1 17 5 17 1 18 7 18 1 19 7 19 1 20 7 20 1 21 8 21 1 22 8 22 1 23 8 23 1 24 11 24 1 25 12 25 1 26 12 26 1 27 13 27 1 28 13 28 1 29 14 29 1 30 14 30 1 31 14 31 1 @MOLECULE FDBF03905 23 23 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.5550 -3.3130 -0.8130 C.2 1 UNK 0.1657 2 O -0.4360 -2.9750 -1.9800 O.2 1 UNK -0.2918 3 C1 -0.8490 -1.8350 1.1680 C.3 1 UNK -0.0556 4 C2 0.1700 -2.5650 0.2730 C.3 1 UNK 0.0165 5 C3 -3.0410 -6.6920 0.1820 C.ar 1 UNK -0.0617 6 C4 -2.9030 -6.2920 -1.1500 C.ar 1 UNK -0.0611 7 C5 -2.1010 -5.1940 -1.4700 C.ar 1 UNK -0.0513 8 C6 -1.4290 -4.4960 -0.4630 C.ar 1 UNK 0.0177 9 C7 -1.5700 -4.8970 0.8690 C.ar 1 UNK -0.0513 10 C8 -2.3740 -5.9930 1.1920 C.ar 1 UNK -0.0611 11 C9 1.1740 -1.5490 -0.3070 C.3 1 UNK -0.0556 12 H -1.5438 -2.5433 1.5685 H 1 UNK 0.0236 13 H1 -1.3764 -1.1071 0.5876 H 1 UNK 0.0236 14 H2 -0.3347 -1.3475 1.9697 H 1 UNK 0.0236 15 H3 0.7209 -3.2769 0.8515 H 1 UNK 0.0375 16 H4 -3.6345 -7.5022 0.4195 H 1 UNK 0.0618 17 H5 -3.3936 -6.8078 -1.8971 H 1 UNK 0.0618 18 H6 -2.0044 -4.8972 -2.4537 H 1 UNK 0.0624 19 H7 -1.0786 -4.3817 1.6160 H 1 UNK 0.0624 20 H8 -2.4754 -6.2864 2.1762 H 1 UNK 0.0618 21 H9 0.6490 -0.8230 -0.8920 H 1 UNK 0.0236 22 H10 1.8822 -2.0604 -0.9249 H 1 UNK 0.0236 23 H11 1.6876 -1.0585 0.4933 H 1 UNK 0.0236 @BOND 1 2 1 2 2 7 6 ar 3 7 8 ar 4 6 5 ar 5 1 8 1 6 1 4 1 7 8 9 ar 8 11 4 1 9 5 10 ar 10 4 3 1 11 9 10 ar 12 3 12 1 13 3 13 1 14 3 14 1 15 4 15 1 16 5 16 1 17 6 17 1 18 7 18 1 19 9 19 1 20 10 20 1 21 11 21 1 22 11 22 1 23 11 23 1 @MOLECULE FDBF03912 25 25 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.7620 0.2460 -1.6150 C.3 1 UNK -0.0415 2 C1 -0.8400 0.9090 -0.5750 C.3 1 UNK 0.0456 3 C2 -0.2800 7.2520 0.0480 C.ar 1 UNK -0.0617 4 C3 -1.1260 6.4630 -0.7350 C.ar 1 UNK -0.0614 5 C4 -1.0010 5.0710 -0.7140 C.ar 1 UNK -0.0561 6 C5 -0.0350 4.4640 0.0940 C.ar 1 UNK -0.0192 7 C6 0.8060 5.2570 0.8810 C.ar 1 UNK -0.0561 8 C7 0.6880 6.6490 0.8550 C.ar 1 UNK -0.0614 9 C8 1.5760 2.5740 -0.1940 C.3 1 UNK -0.0345 10 C9 0.1120 2.9440 0.1260 C.3 1 UNK 0.0808 11 O -0.7930 2.3220 -0.7970 O.3 1 UNK -0.3725 12 H -1.7924 -0.8097 -1.4432 H 1 UNK 0.0252 13 H1 -1.3856 0.4366 -2.5983 H 1 UNK 0.0252 14 H2 -2.7487 0.6504 -1.5262 H 1 UNK 0.0252 15 H3 0.1458 0.5027 -0.6645 H 1 UNK 0.0557 16 H4 -1.2216 0.7189 0.4064 H 1 UNK 0.0557 17 H5 -0.3700 8.2799 0.0304 H 1 UNK 0.0618 18 H6 -1.8432 6.9078 -1.3289 H 1 UNK 0.0618 19 H7 -1.6236 4.4897 -1.2966 H 1 UNK 0.0621 20 H8 1.5164 4.8124 1.4832 H 1 UNK 0.0621 21 H9 1.3154 7.2313 1.4315 H 1 UNK 0.0618 22 H10 1.6876 1.5100 -0.1736 H 1 UNK 0.0258 23 H11 2.2229 3.0145 0.5356 H 1 UNK 0.0258 24 H12 1.8324 2.9409 -1.1659 H 1 UNK 0.0258 25 H13 -0.1359 2.5835 1.1024 H 1 UNK 0.0643 @BOND 1 1 2 1 2 11 2 1 3 11 10 1 4 4 5 ar 5 4 3 ar 6 5 6 ar 7 9 10 1 8 3 8 ar 9 6 10 1 10 6 7 ar 11 8 7 ar 12 1 12 1 13 1 13 1 14 1 14 1 15 2 15 1 16 2 16 1 17 3 17 1 18 4 18 1 19 5 19 1 20 7 20 1 21 8 21 1 22 9 22 1 23 9 23 1 24 9 24 1 25 10 25 1 @MOLECULE FDBF03914 16 16 0 0 0 SMALL GASTEIGER @ATOM 1 N 1.0430 0.3310 0.0010 N.ar 1 UNK -0.2467 2 N1 1.8190 1.4330 0.0000 N.ar 1 UNK -0.1762 3 C 3.0590 0.9370 -0.0010 C.ar 1 UNK 0.0634 4 C1 3.0820 -0.4710 -0.0010 C.ar 1 UNK 0.0221 5 C2 1.7580 -0.8360 0.0000 C.ar 1 UNK 0.2104 6 C3 4.2120 1.8520 -0.0010 C.3 1 UNK -0.0205 7 O 1.1720 -2.0250 0.0010 O.3 1 UNK -0.4799 8 C4 2.0100 -3.2000 0.0000 C.3 1 UNK 0.0804 9 H 0.0590 0.3624 0.0023 H 1 UNK 0.1920 10 H1 3.9081 -1.0896 -0.0016 H 1 UNK 0.0689 11 H2 5.1185 1.2835 -0.0019 H 1 UNK 0.0293 12 H3 4.1783 2.4682 0.8731 H 1 UNK 0.0293 13 H4 4.1774 2.4694 -0.8742 H 1 UNK 0.0293 14 H5 1.3958 -4.0761 0.0010 H 1 UNK 0.0660 15 H6 2.6290 -3.1974 0.8728 H 1 UNK 0.0660 16 H7 2.6265 -3.1976 -0.8745 H 1 UNK 0.0660 @BOND 1 3 4 ar 2 3 6 1 3 3 2 ar 4 4 5 ar 5 2 1 ar 6 5 1 ar 7 5 7 1 8 8 7 1 9 1 9 1 10 4 10 1 11 6 11 1 12 6 12 1 13 6 13 1 14 8 14 1 15 8 15 1 16 8 16 1 @MOLECULE FDBF03915 17 17 0 0 0 SMALL GASTEIGER @ATOM 1 N -0.8320 1.7070 0.0010 N.ar 1 UNK -0.2404 2 C -0.3400 0.4540 0.0010 C.ar 1 UNK 0.1200 3 N1 -1.0460 -0.6930 0.0000 N.ar 1 UNK -0.2014 4 C1 -2.3860 -0.5370 -0.0000 C.ar 1 UNK 0.2175 5 C2 -3.0140 0.6910 -0.0000 C.ar 1 UNK 0.0210 6 C3 -2.1790 1.7890 0.0000 C.ar 1 UNK 0.0450 7 C4 -2.7670 3.1600 0.0000 C.3 1 UNK -0.0221 8 O -3.1460 -1.6770 -0.0010 O.3 1 UNK -0.4796 9 C5 -2.4450 -2.9150 -0.0010 C.3 1 UNK 0.0804 10 H 0.6879 0.3625 0.0019 H 1 UNK 0.1048 11 H1 -4.0419 0.7824 0.0000 H 1 UNK 0.0689 12 H2 -3.8347 3.0902 -0.0008 H 1 UNK 0.0293 13 H3 -2.4434 3.6869 -0.8732 H 1 UNK 0.0293 14 H4 -2.4447 3.6863 0.8741 H 1 UNK 0.0293 15 H5 -3.1471 -3.7224 -0.0018 H 1 UNK 0.0660 16 H6 -1.8310 -2.9772 0.8731 H 1 UNK 0.0660 17 H7 -1.8297 -2.9765 -0.8742 H 1 UNK 0.0660 @BOND 1 8 9 1 2 8 4 1 3 3 4 ar 4 3 2 ar 5 4 5 ar 6 5 6 ar 7 6 7 1 8 6 1 ar 9 1 2 ar 10 2 10 1 11 5 11 1 12 7 12 1 13 7 13 1 14 7 14 1 15 9 15 1 16 9 16 1 17 9 17 1 @MOLECULE FDBF03916 23 24 0 0 0 SMALL GASTEIGER @ATOM 1 N -0.8320 1.7070 0.0010 N.ar 1 UNK -0.2159 2 C -0.3400 0.4540 0.0010 C.ar 1 UNK 0.2515 3 N1 -1.0460 -0.6930 0.0000 N.ar 1 UNK -0.2190 4 C1 -2.3860 -0.5370 -0.0000 C.ar 1 UNK 0.0331 5 C2 -3.0140 0.6910 -0.0000 C.ar 1 UNK -0.0224 6 C3 -2.1790 1.7890 0.0000 C.ar 1 UNK 0.0435 7 C4 -2.7670 3.1600 0.0000 C.3 1 UNK -0.0222 8 N2 1.0430 0.3310 0.0010 N.ar 1 UNK -0.2054 9 N3 1.8190 1.4330 0.0000 N.ar 1 UNK -0.1691 10 C5 3.0590 0.9370 -0.0010 C.ar 1 UNK 0.0604 11 C6 3.0820 -0.4710 -0.0010 C.ar 1 UNK -0.0207 12 C7 1.7580 -0.8360 0.0000 C.ar 1 UNK 0.0346 13 C8 4.2120 1.8520 -0.0010 C.3 1 UNK -0.0206 14 H -2.9746 -1.3847 0.0000 H 1 UNK 0.0831 15 H1 -4.0419 0.7824 0.0000 H 1 UNK 0.0651 16 H2 -3.8347 3.0902 -0.0008 H 1 UNK 0.0293 17 H3 -2.4434 3.6869 -0.8732 H 1 UNK 0.0293 18 H4 -2.4447 3.6863 0.8741 H 1 UNK 0.0293 19 H5 3.9081 -1.0896 -0.0016 H 1 UNK 0.0651 20 H6 1.3790 -1.7959 -0.0000 H 1 UNK 0.0832 21 H7 5.1185 1.2835 -0.0019 H 1 UNK 0.0293 22 H8 4.1783 2.4682 0.8731 H 1 UNK 0.0293 23 H9 4.1774 2.4694 -0.8742 H 1 UNK 0.0293 @BOND 1 10 11 ar 2 10 13 1 3 10 9 ar 4 11 12 ar 5 3 4 ar 6 3 2 ar 7 4 5 ar 8 5 6 ar 9 6 7 1 10 6 1 ar 11 9 8 ar 12 12 8 ar 13 1 2 ar 14 2 8 1 15 4 14 1 16 5 15 1 17 7 16 1 18 7 17 1 19 7 18 1 20 11 19 1 21 12 20 1 22 13 21 1 23 13 22 1 24 13 23 1 @MOLECULE FDBF03917 27 28 0 0 0 SMALL GASTEIGER @ATOM 1 N -0.8320 1.7070 0.0010 N.ar 1 UNK -0.2158 2 C -0.3400 0.4540 0.0010 C.ar 1 UNK 0.2545 3 N1 -1.0460 -0.6930 0.0000 N.ar 1 UNK -0.2190 4 C1 -2.3860 -0.5370 -0.0000 C.ar 1 UNK 0.0331 5 C2 -3.0140 0.6910 -0.0000 C.ar 1 UNK -0.0224 6 C3 -2.1790 1.7890 0.0000 C.ar 1 UNK 0.0435 7 C4 -2.7670 3.1600 0.0000 C.3 1 UNK -0.0222 8 N2 1.0430 0.3310 0.0010 N.ar 1 UNK -0.1647 9 N3 1.8190 1.4330 0.0000 N.ar 1 UNK -0.1659 10 C5 3.0590 0.9370 -0.0010 C.ar 1 UNK 0.0642 11 C6 3.0820 -0.4710 -0.0010 C.ar 1 UNK 0.0228 12 C7 1.7580 -0.8360 0.0000 C.ar 1 UNK 0.2205 13 C8 4.2120 1.8520 -0.0010 C.3 1 UNK -0.0205 14 O 1.1720 -2.0250 0.0010 O.3 1 UNK -0.4795 15 C9 2.0100 -3.2000 0.0000 C.3 1 UNK 0.0804 16 H -2.9746 -1.3847 0.0000 H 1 UNK 0.0831 17 H1 -4.0419 0.7824 0.0000 H 1 UNK 0.0651 18 H2 -3.8347 3.0902 -0.0008 H 1 UNK 0.0293 19 H3 -2.4434 3.6869 -0.8732 H 1 UNK 0.0293 20 H4 -2.4447 3.6863 0.8741 H 1 UNK 0.0293 21 H5 3.9081 -1.0896 -0.0016 H 1 UNK 0.0689 22 H6 5.1185 1.2835 -0.0019 H 1 UNK 0.0293 23 H7 4.1783 2.4682 0.8731 H 1 UNK 0.0293 24 H8 4.1774 2.4694 -0.8742 H 1 UNK 0.0293 25 H9 1.3958 -4.0761 0.0010 H 1 UNK 0.0660 26 H10 2.6290 -3.1974 0.8728 H 1 UNK 0.0660 27 H11 2.6265 -3.1976 -0.8745 H 1 UNK 0.0660 @BOND 1 10 11 ar 2 10 13 1 3 10 9 ar 4 11 12 ar 5 3 4 ar 6 3 2 ar 7 4 5 ar 8 5 6 ar 9 6 7 1 10 6 1 ar 11 9 8 ar 12 12 8 ar 13 12 14 1 14 15 14 1 15 1 2 ar 16 2 8 1 17 4 16 1 18 5 17 1 19 7 18 1 20 7 19 1 21 7 20 1 22 11 21 1 23 13 22 1 24 13 23 1 25 13 24 1 26 15 25 1 27 15 26 1 28 15 27 1 @MOLECULE FDBF03918 27 28 0 0 0 SMALL GASTEIGER @ATOM 1 N -0.8320 1.7070 0.0010 N.ar 1 UNK -0.2157 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 -0.1755 4 C1 -2.3860 -0.5370 -0.0000 C.ar 1 UNK 0.2193 5 C2 -3.0140 0.6910 -0.0000 C.ar 1 UNK 0.0211 6 C3 -2.1790 1.7890 0.0000 C.ar 1 UNK 0.0471 7 C4 -2.7670 3.1600 0.0000 C.3 1 UNK -0.0221 8 N2 1.0430 0.3310 0.0010 N.ar 1 UNK -0.2053 9 N3 1.8190 1.4330 0.0000 N.ar 1 UNK -0.1691 10 C5 3.0590 0.9370 -0.0010 C.ar 1 UNK 0.0604 11 C6 3.0820 -0.4710 -0.0010 C.ar 1 UNK -0.0207 12 C7 1.7580 -0.8360 0.0000 C.ar 1 UNK 0.0346 13 C8 4.2120 1.8520 -0.0010 C.3 1 UNK -0.0206 14 O -3.1460 -1.6770 -0.0010 O.3 1 UNK -0.4795 15 C9 -2.4450 -2.9150 -0.0010 C.3 1 UNK 0.0804 16 H -4.0419 0.7824 0.0000 H 1 UNK 0.0689 17 H1 -3.8347 3.0902 -0.0008 H 1 UNK 0.0293 18 H2 -2.4434 3.6869 -0.8732 H 1 UNK 0.0293 19 H3 -2.4447 3.6863 0.8741 H 1 UNK 0.0293 20 H4 3.9081 -1.0896 -0.0016 H 1 UNK 0.0651 21 H5 1.3790 -1.7959 -0.0000 H 1 UNK 0.0832 22 H6 5.1185 1.2835 -0.0019 H 1 UNK 0.0293 23 H7 4.1783 2.4682 0.8731 H 1 UNK 0.0293 24 H8 4.1774 2.4694 -0.8742 H 1 UNK 0.0293 25 H9 -3.1471 -3.7224 -0.0018 H 1 UNK 0.0660 26 H10 -1.8310 -2.9772 0.8731 H 1 UNK 0.0660 27 H11 -1.8297 -2.9765 -0.8742 H 1 UNK 0.0660 @BOND 1 10 11 ar 2 10 13 1 3 10 9 ar 4 11 12 ar 5 14 15 1 6 14 4 1 7 3 4 ar 8 3 2 ar 9 4 5 ar 10 5 6 ar 11 6 7 1 12 6 1 ar 13 9 8 ar 14 12 8 ar 15 1 2 ar 16 2 8 1 17 5 16 1 18 7 17 1 19 7 18 1 20 7 19 1 21 11 20 1 22 12 21 1 23 13 22 1 24 13 23 1 25 13 24 1 26 15 25 1 27 15 26 1 28 15 27 1 @MOLECULE FDBF03919 20 20 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.6130 -1.0260 0.0950 C.ar 1 UNK 0.0142 2 C1 1.5350 0.0050 1.0020 C.ar 1 UNK -0.0513 3 C2 2.5880 0.9180 1.0680 C.ar 1 UNK -0.0579 4 C3 3.6900 0.7740 0.2250 C.ar 1 UNK -0.0476 5 C4 3.7390 -0.2820 -0.6840 C.ar 1 UNK -0.0579 6 C5 2.6860 -1.1950 -0.7500 C.ar 1 UNK -0.0513 7 C6 4.8150 1.7510 0.2960 C.3 1 UNK -0.0305 8 C7 4.6150 2.9360 -0.6460 C.3 1 UNK -0.0613 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 0.1502 11 H 0.7147 0.1013 1.6208 H 1 UNK 0.0624 12 H1 2.5516 1.6999 1.7406 H 1 UNK 0.0620 13 H2 4.5541 -0.3883 -1.3080 H 1 UNK 0.0620 14 H3 2.7113 -1.9807 -1.4186 H 1 UNK 0.0624 15 H4 4.8896 2.1174 1.2985 H 1 UNK 0.0311 16 H5 5.7083 1.2432 -0.0025 H 1 UNK 0.0311 17 H6 3.7262 3.4643 -0.3708 H 1 UNK 0.0233 18 H7 4.5221 2.5809 -1.6511 H 1 UNK 0.0233 19 H8 5.4566 3.5931 -0.5762 H 1 UNK 0.0233 20 H9 -0.4748 -1.7141 0.2617 H 1 UNK 0.1081 @BOND 1 6 5 ar 2 6 1 ar 3 5 4 ar 4 8 7 1 5 9 10 2 6 10 1 1 7 1 2 ar 8 4 7 1 9 4 3 ar 10 2 3 ar 11 2 11 1 12 3 12 1 13 5 13 1 14 6 14 1 15 7 15 1 16 7 16 1 17 8 17 1 18 8 18 1 19 8 19 1 20 10 20 1 @MOLECULE FDBF03920 29 29 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.3560 -0.4420 -0.6080 C.3 1 UNK -0.0227 2 C1 -0.9340 -1.5520 0.3650 C.3 1 UNK 0.0516 3 C2 -1.8780 -2.7580 0.3080 C.3 1 UNK -0.0511 4 O 0.7260 -3.1590 -0.3230 O.2 1 UNK -0.3005 5 C3 0.4870 -2.0030 0.0240 C.2 1 UNK 0.1281 6 N -2.7220 0.0120 -0.3530 N.4 1 UNK 0.2357 7 C4 -2.8280 0.5940 0.9920 C.3 1 UNK -0.0319 8 C5 -4.2630 1.0300 1.2930 C.3 1 UNK -0.0123 9 C6 -4.7800 2.0020 0.2390 C.3 1 UNK -0.0434 10 C7 -4.5900 1.4220 -1.1590 C.3 1 UNK -0.0123 11 C8 -3.1440 0.9740 -1.3820 C.3 1 UNK -0.0319 12 H -0.6890 0.3874 -0.4978 H 1 UNK 0.0821 13 H1 -1.3166 -0.8374 -1.6015 H 1 UNK 0.0821 14 H2 -0.9765 -1.1538 1.3572 H 1 UNK 0.0424 15 H3 -1.8581 -3.1803 -0.6749 H 1 UNK 0.0238 16 H4 -2.8737 -2.4429 0.5407 H 1 UNK 0.0238 17 H5 -1.5612 -3.4928 1.0184 H 1 UNK 0.0238 18 H6 1.2614 -1.3237 0.0862 H 1 UNK 0.1031 19 H7 -3.3476 -0.7924 -0.3978 H 1 UNK 0.2033 20 H8 -2.1835 1.4457 1.0558 H 1 UNK 0.0814 21 H9 -2.5420 -0.1490 1.7069 H 1 UNK 0.0814 22 H10 -4.8936 0.1657 1.3091 H 1 UNK 0.0317 23 H11 -4.2734 1.5244 2.2419 H 1 UNK 0.0317 24 H12 -5.8211 2.1830 0.4070 H 1 UNK 0.0269 25 H13 -4.2308 2.9174 0.3123 H 1 UNK 0.0269 26 H14 -5.2385 0.5793 -1.2780 H 1 UNK 0.0317 27 H15 -4.8228 2.1822 -1.8751 H 1 UNK 0.0317 28 H16 -2.5033 1.8301 -1.3435 H 1 UNK 0.0814 29 H17 -3.0798 0.4981 -2.3382 H 1 UNK 0.0814 @BOND 1 11 10 1 2 11 6 1 3 10 9 1 4 1 6 1 5 1 2 1 6 6 7 1 7 4 5 2 8 5 2 1 9 9 8 1 10 3 2 1 11 7 8 1 12 1 12 1 13 1 13 1 14 2 14 1 15 3 15 1 16 3 16 1 17 3 17 1 18 5 18 1 19 6 19 1 20 7 20 1 21 7 21 1 22 8 22 1 23 8 23 1 24 9 24 1 25 9 25 1 26 10 26 1 27 10 27 1 28 11 28 1 29 11 29 1 @MOLECULE FDBF03922 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.9700 -0.9020 0.1250 O.2 1 UNK -0.4332 2 C 1.6190 0.2840 -0.0280 C.ar 1 UNK 0.2847 3 N 0.8460 1.3360 -0.1730 N.ar 1 UNK -0.2042 4 C1 -0.4120 0.8010 -0.1120 C.ar 1 UNK 0.0676 5 C2 -0.3460 -0.5550 0.0690 C.ar 1 UNK 0.1138 6 N1 2.9700 0.2190 -0.0090 N.pl3 1 UNK -0.3128 7 H -1.2868 1.3427 -0.1912 H 1 UNK 0.0862 8 H1 -1.1490 -1.1983 0.1486 H 1 UNK 0.1046 9 H2 3.5038 1.0395 -0.1142 H 1 UNK 0.1466 10 H3 3.4194 -0.6488 0.1100 H 1 UNK 0.1466 @BOND 1 3 4 ar 2 3 2 ar 3 4 5 ar 4 2 6 1 5 2 1 ar 6 5 1 ar 7 4 7 1 8 5 8 1 9 6 9 1 10 6 10 1 @MOLECULE FDBF03923 20 21 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.2840 -1.6320 0.2050 C.ar 1 UNK 0.0189 2 C1 -2.5410 -1.4040 0.7740 C.ar 1 UNK -0.0510 3 C2 -3.4530 -2.4510 0.9080 C.ar 1 UNK -0.0611 4 C3 -3.1140 -3.7320 0.4720 C.ar 1 UNK -0.0617 5 C4 -1.8620 -3.9660 -0.0980 C.ar 1 UNK -0.0611 6 C5 -0.9500 -2.9190 -0.2310 C.ar 1 UNK -0.0510 7 O 0.9700 -0.9020 0.1250 O.2 1 UNK -0.4247 8 C6 1.6190 0.2840 -0.0280 C.ar 1 UNK 0.2853 9 N 0.8460 1.3360 -0.1730 N.ar 1 UNK -0.2035 10 C7 -0.4120 0.8010 -0.1120 C.ar 1 UNK 0.0756 11 C8 -0.3460 -0.5550 0.0690 C.ar 1 UNK 0.1568 12 N1 2.9700 0.2190 -0.0090 N.pl3 1 UNK -0.3128 13 H -2.7950 -0.4570 1.0962 H 1 UNK 0.0625 14 H1 -4.3788 -2.2778 1.3298 H 1 UNK 0.0618 15 H2 -3.7889 -4.5064 0.5710 H 1 UNK 0.0618 16 H3 -1.6109 -4.9134 -0.4211 H 1 UNK 0.0618 17 H4 -0.0247 -3.0944 -0.6529 H 1 UNK 0.0625 18 H5 -1.2868 1.3427 -0.1912 H 1 UNK 0.0869 19 H6 3.5038 1.0395 -0.1142 H 1 UNK 0.1466 20 H7 3.4194 -0.6488 0.1100 H 1 UNK 0.1466 @BOND 1 6 5 ar 2 6 1 ar 3 9 10 ar 4 9 8 ar 5 10 11 ar 6 5 4 ar 7 8 12 1 8 8 7 ar 9 11 7 ar 10 11 1 1 11 1 2 ar 12 4 3 ar 13 2 3 ar 14 2 13 1 15 3 14 1 16 4 15 1 17 5 16 1 18 6 17 1 19 10 18 1 20 12 19 1 21 12 20 1 @MOLECULE FDBF03924 20 21 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.6170 1.5740 -0.2230 C.ar 1 UNK 0.0035 2 C1 -2.2110 2.1090 0.9200 C.ar 1 UNK -0.0525 3 C2 -3.3810 2.8600 0.8120 C.ar 1 UNK -0.0611 4 C3 -3.9570 3.0770 -0.4400 C.ar 1 UNK -0.0617 5 C4 -3.3630 2.5420 -1.5830 C.ar 1 UNK -0.0611 6 C5 -2.1930 1.7910 -1.4750 C.ar 1 UNK -0.0525 7 O 0.9700 -0.9020 0.1250 O.2 1 UNK -0.4325 8 C6 1.6190 0.2840 -0.0280 C.ar 1 UNK 0.2853 9 N 0.8460 1.3360 -0.1730 N.ar 1 UNK -0.1957 10 C7 -0.4120 0.8010 -0.1120 C.ar 1 UNK 0.1109 11 C8 -0.3460 -0.5550 0.0690 C.ar 1 UNK 0.1216 12 N1 2.9700 0.2190 -0.0090 N.pl3 1 UNK -0.3128 13 H -1.7844 1.9490 1.8460 H 1 UNK 0.0624 14 H1 -3.8207 3.2551 1.6579 H 1 UNK 0.0618 15 H2 -4.8225 3.6333 -0.5204 H 1 UNK 0.0618 16 H3 -3.7896 2.7020 -2.5090 H 1 UNK 0.0618 17 H4 -1.7533 1.3959 -2.3209 H 1 UNK 0.0624 18 H5 -1.1490 -1.1983 0.1486 H 1 UNK 0.1053 19 H6 3.5038 1.0395 -0.1142 H 1 UNK 0.1466 20 H7 3.4194 -0.6488 0.1100 H 1 UNK 0.1466 @BOND 1 5 6 ar 2 5 4 ar 3 6 1 ar 4 4 3 ar 5 1 10 1 6 1 2 ar 7 9 10 ar 8 9 8 ar 9 10 11 ar 10 8 12 1 11 8 7 ar 12 11 7 ar 13 3 2 ar 14 2 13 1 15 3 14 1 16 4 15 1 17 5 16 1 18 6 17 1 19 11 18 1 20 12 19 1 21 12 20 1 @MOLECULE FDBF03925 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.9700 -0.9020 0.1250 O.2 1 UNK -0.4330 2 C 1.6190 0.2840 -0.0280 C.ar 1 UNK 0.2871 3 N 0.8460 1.3360 -0.1730 N.ar 1 UNK -0.2040 4 C1 -0.4120 0.8010 -0.1120 C.ar 1 UNK 0.0676 5 C2 -0.3460 -0.5550 0.0690 C.ar 1 UNK 0.1138 6 N1 2.9700 0.2190 -0.0090 N.pl3 1 UNK -0.3019 7 C3 3.8230 1.4180 -0.1620 C.3 1 UNK 0.0017 8 H -1.2868 1.3427 -0.1912 H 1 UNK 0.0862 9 H1 -1.1490 -1.1983 0.1486 H 1 UNK 0.1046 10 H2 3.4012 -0.6579 0.1110 H 1 UNK 0.1501 11 H3 3.2045 2.2828 -0.2818 H 1 UNK 0.0426 12 H4 4.4474 1.3040 -1.0234 H 1 UNK 0.0426 13 H5 4.4341 1.5344 0.7086 H 1 UNK 0.0426 @BOND 1 3 4 ar 2 3 2 ar 3 7 6 1 4 4 5 ar 5 2 6 1 6 2 1 ar 7 5 1 ar 8 4 8 1 9 5 9 1 10 6 10 1 11 7 11 1 12 7 12 1 13 7 13 1 @MOLECULE FDBF03926 16 16 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.9700 -0.9020 0.1250 O.2 1 UNK -0.4329 2 C 1.6190 0.2840 -0.0280 C.ar 1 UNK 0.2895 3 N 0.8460 1.3360 -0.1730 N.ar 1 UNK -0.2038 4 C1 -0.4120 0.8010 -0.1120 C.ar 1 UNK 0.0676 5 C2 -0.3460 -0.5550 0.0690 C.ar 1 UNK 0.1138 6 N1 2.9700 0.2190 -0.0090 N.pl3 1 UNK -0.2912 7 C3 3.8230 1.4180 -0.1620 C.3 1 UNK 0.0044 8 C4 3.6990 -1.0550 0.1800 C.3 1 UNK 0.0044 9 H -1.2868 1.3427 -0.1912 H 1 UNK 0.0862 10 H1 -1.1490 -1.1983 0.1486 H 1 UNK 0.1046 11 H2 3.2046 2.2814 -0.2921 H 1 UNK 0.0429 12 H3 4.4547 1.2995 -1.0175 H 1 UNK 0.0429 13 H4 4.4267 1.5402 0.7129 H 1 UNK 0.0429 14 H5 4.7526 -0.8693 0.1607 H 1 UNK 0.0429 15 H6 3.4419 -1.7332 -0.6067 H 1 UNK 0.0429 16 H7 3.4296 -1.4836 1.1226 H 1 UNK 0.0429 @BOND 1 3 4 ar 2 3 2 ar 3 7 6 1 4 4 5 ar 5 2 6 1 6 2 1 ar 7 6 8 1 8 5 1 ar 9 4 9 1 10 5 10 1 11 7 11 1 12 7 12 1 13 7 13 1 14 8 14 1 15 8 15 1 16 8 16 1 @MOLECULE FDBF03927 17 17 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.7960 -1.8170 -1.1310 C.3 1 UNK 0.0598 2 O 4.4770 -1.0080 -2.0810 O.3 1 UNK -0.3935 3 O1 0.9700 -0.9020 0.1250 O.2 1 UNK -0.4330 4 C1 1.6190 0.2840 -0.0280 C.ar 1 UNK 0.2874 5 N 0.8460 1.3360 -0.1730 N.ar 1 UNK -0.2040 6 C2 -0.4120 0.8010 -0.1120 C.ar 1 UNK 0.0676 7 C3 -0.3460 -0.5550 0.0690 C.ar 1 UNK 0.1138 8 N1 2.9700 0.2190 -0.0090 N.pl3 1 UNK -0.2967 9 C4 3.6990 -1.0550 0.1800 C.3 1 UNK 0.0364 10 H 4.3381 -2.7269 -0.9790 H 1 UNK 0.0573 11 H1 2.8153 -2.0513 -1.4891 H 1 UNK 0.0573 12 H2 5.3648 -0.7993 -1.7506 H 1 UNK 0.2095 13 H3 -1.2868 1.3427 -0.1912 H 1 UNK 0.0862 14 H4 -1.1490 -1.1983 0.1486 H 1 UNK 0.1046 15 H5 3.4868 1.0489 -0.1251 H 1 UNK 0.1505 16 H6 4.6852 -0.8457 0.5386 H 1 UNK 0.0485 17 H7 3.1664 -1.6547 0.8882 H 1 UNK 0.0485 @BOND 1 2 1 1 2 1 9 1 3 5 6 ar 4 5 4 ar 5 6 7 ar 6 4 8 1 7 4 3 ar 8 8 9 1 9 7 3 ar 10 1 10 1 11 1 11 1 12 2 12 1 13 6 13 1 14 7 14 1 15 8 15 1 16 9 16 1 17 9 17 1 @MOLECULE FDBF03928 23 24 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.2840 -1.6320 0.2050 C.ar 1 UNK 0.0189 2 C1 -2.5410 -1.4040 0.7740 C.ar 1 UNK -0.0510 3 C2 -3.4530 -2.4510 0.9080 C.ar 1 UNK -0.0611 4 C3 -3.1140 -3.7320 0.4720 C.ar 1 UNK -0.0617 5 C4 -1.8620 -3.9660 -0.0980 C.ar 1 UNK -0.0611 6 C5 -0.9500 -2.9190 -0.2310 C.ar 1 UNK -0.0510 7 O 0.9700 -0.9020 0.1250 O.2 1 UNK -0.4246 8 C6 1.6190 0.2840 -0.0280 C.ar 1 UNK 0.2877 9 N 0.8460 1.3360 -0.1730 N.ar 1 UNK -0.2033 10 C7 -0.4120 0.8010 -0.1120 C.ar 1 UNK 0.0756 11 C8 -0.3460 -0.5550 0.0690 C.ar 1 UNK 0.1568 12 N1 2.9700 0.2190 -0.0090 N.pl3 1 UNK -0.3019 13 C9 3.6990 -1.0550 0.1800 C.3 1 UNK 0.0017 14 H -2.7950 -0.4570 1.0962 H 1 UNK 0.0625 15 H1 -4.3788 -2.2778 1.3298 H 1 UNK 0.0618 16 H2 -3.7889 -4.5064 0.5710 H 1 UNK 0.0618 17 H3 -1.6109 -4.9134 -0.4211 H 1 UNK 0.0618 18 H4 -0.0247 -3.0944 -0.6529 H 1 UNK 0.0625 19 H5 -1.2868 1.3427 -0.1912 H 1 UNK 0.0869 20 H6 3.4868 1.0489 -0.1251 H 1 UNK 0.1501 21 H7 2.9968 -1.8548 0.2904 H 1 UNK 0.0426 22 H8 4.3075 -0.9909 1.0578 H 1 UNK 0.0426 23 H9 4.3198 -1.2404 -0.6715 H 1 UNK 0.0426 @BOND 1 6 5 ar 2 6 1 ar 3 9 10 ar 4 9 8 ar 5 10 11 ar 6 5 4 ar 7 8 12 1 8 8 7 ar 9 12 13 1 10 11 7 ar 11 11 1 1 12 1 2 ar 13 4 3 ar 14 2 3 ar 15 2 14 1 16 3 15 1 17 4 16 1 18 5 17 1 19 6 18 1 20 10 19 1 21 12 20 1 22 13 21 1 23 13 22 1 24 13 23 1 @MOLECULE FDBF03929 23 24 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.6170 1.5740 -0.2230 C.ar 1 UNK 0.0035 2 C1 -2.2110 2.1090 0.9200 C.ar 1 UNK -0.0525 3 C2 -3.3810 2.8600 0.8120 C.ar 1 UNK -0.0611 4 C3 -3.9570 3.0770 -0.4400 C.ar 1 UNK -0.0617 5 C4 -3.3630 2.5420 -1.5830 C.ar 1 UNK -0.0611 6 C5 -2.1930 1.7910 -1.4750 C.ar 1 UNK -0.0525 7 O 0.9700 -0.9020 0.1250 O.2 1 UNK -0.4324 8 C6 1.6190 0.2840 -0.0280 C.ar 1 UNK 0.2877 9 N 0.8460 1.3360 -0.1730 N.ar 1 UNK -0.1955 10 C7 -0.4120 0.8010 -0.1120 C.ar 1 UNK 0.1109 11 C8 -0.3460 -0.5550 0.0690 C.ar 1 UNK 0.1216 12 N1 2.9700 0.2190 -0.0090 N.pl3 1 UNK -0.3019 13 C9 3.6990 -1.0550 0.1800 C.3 1 UNK 0.0017 14 H -1.7844 1.9490 1.8460 H 1 UNK 0.0624 15 H1 -3.8207 3.2551 1.6579 H 1 UNK 0.0618 16 H2 -4.8225 3.6333 -0.5204 H 1 UNK 0.0618 17 H3 -3.7896 2.7020 -2.5090 H 1 UNK 0.0618 18 H4 -1.7533 1.3959 -2.3209 H 1 UNK 0.0624 19 H5 -1.1490 -1.1983 0.1486 H 1 UNK 0.1053 20 H6 3.4868 1.0489 -0.1251 H 1 UNK 0.1501 21 H7 2.9968 -1.8548 0.2904 H 1 UNK 0.0426 22 H8 4.3075 -0.9909 1.0578 H 1 UNK 0.0426 23 H9 4.3198 -1.2404 -0.6715 H 1 UNK 0.0426 @BOND 1 5 6 ar 2 5 4 ar 3 6 1 ar 4 4 3 ar 5 1 10 1 6 1 2 ar 7 9 10 ar 8 9 8 ar 9 10 11 ar 10 8 12 1 11 8 7 ar 12 12 13 1 13 11 7 ar 14 3 2 ar 15 2 14 1 16 3 15 1 17 4 16 1 18 5 17 1 19 6 18 1 20 11 19 1 21 12 20 1 22 13 21 1 23 13 22 1 24 13 23 1 @MOLECULE FDBF03930 26 27 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.2840 -1.6320 0.2050 C.ar 1 UNK 0.0189 2 C1 -2.5410 -1.4040 0.7740 C.ar 1 UNK -0.0510 3 C2 -3.4530 -2.4510 0.9080 C.ar 1 UNK -0.0611 4 C3 -3.1140 -3.7320 0.4720 C.ar 1 UNK -0.0617 5 C4 -1.8620 -3.9660 -0.0980 C.ar 1 UNK -0.0611 6 C5 -0.9500 -2.9190 -0.2310 C.ar 1 UNK -0.0510 7 O 0.9700 -0.9020 0.1250 O.2 1 UNK -0.4245 8 C6 1.6190 0.2840 -0.0280 C.ar 1 UNK 0.2901 9 N 0.8460 1.3360 -0.1730 N.ar 1 UNK -0.2032 10 C7 -0.4120 0.8010 -0.1120 C.ar 1 UNK 0.0756 11 C8 -0.3460 -0.5550 0.0690 C.ar 1 UNK 0.1568 12 N1 2.9700 0.2190 -0.0090 N.pl3 1 UNK -0.2912 13 C9 3.8230 1.4180 -0.1620 C.3 1 UNK 0.0044 14 C10 3.6990 -1.0550 0.1800 C.3 1 UNK 0.0044 15 H -2.7950 -0.4570 1.0962 H 1 UNK 0.0625 16 H1 -4.3788 -2.2778 1.3298 H 1 UNK 0.0618 17 H2 -3.7889 -4.5064 0.5710 H 1 UNK 0.0618 18 H3 -1.6109 -4.9134 -0.4211 H 1 UNK 0.0618 19 H4 -0.0247 -3.0944 -0.6529 H 1 UNK 0.0625 20 H5 -1.2868 1.3427 -0.1912 H 1 UNK 0.0869 21 H6 3.2046 2.2814 -0.2921 H 1 UNK 0.0429 22 H7 4.4547 1.2995 -1.0175 H 1 UNK 0.0429 23 H8 4.4267 1.5402 0.7129 H 1 UNK 0.0429 24 H9 4.7526 -0.8693 0.1607 H 1 UNK 0.0429 25 H10 3.4419 -1.7332 -0.6067 H 1 UNK 0.0429 26 H11 3.4296 -1.4836 1.1226 H 1 UNK 0.0429 @BOND 1 6 5 ar 2 6 1 ar 3 9 10 ar 4 9 8 ar 5 13 12 1 6 10 11 ar 7 5 4 ar 8 8 12 1 9 8 7 ar 10 12 14 1 11 11 7 ar 12 11 1 1 13 1 2 ar 14 4 3 ar 15 2 3 ar 16 2 15 1 17 3 16 1 18 4 17 1 19 5 18 1 20 6 19 1 21 10 20 1 22 13 21 1 23 13 22 1 24 13 23 1 25 14 24 1 26 14 25 1 27 14 26 1 @MOLECULE FDBF03931 26 27 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.6170 1.5740 -0.2230 C.ar 1 UNK 0.0035 2 C1 -2.2110 2.1090 0.9200 C.ar 1 UNK -0.0525 3 C2 -3.3810 2.8600 0.8120 C.ar 1 UNK -0.0611 4 C3 -3.9570 3.0770 -0.4400 C.ar 1 UNK -0.0617 5 C4 -3.3630 2.5420 -1.5830 C.ar 1 UNK -0.0611 6 C5 -2.1930 1.7910 -1.4750 C.ar 1 UNK -0.0525 7 O 0.9700 -0.9020 0.1250 O.2 1 UNK -0.4322 8 C6 1.6190 0.2840 -0.0280 C.ar 1 UNK 0.2901 9 N 0.8460 1.3360 -0.1730 N.ar 1 UNK -0.1954 10 C7 -0.4120 0.8010 -0.1120 C.ar 1 UNK 0.1109 11 C8 -0.3460 -0.5550 0.0690 C.ar 1 UNK 0.1216 12 N1 2.9700 0.2190 -0.0090 N.pl3 1 UNK -0.2912 13 C9 3.8230 1.4180 -0.1620 C.3 1 UNK 0.0044 14 C10 3.6990 -1.0550 0.1800 C.3 1 UNK 0.0044 15 H -1.7844 1.9490 1.8460 H 1 UNK 0.0624 16 H1 -3.8207 3.2551 1.6579 H 1 UNK 0.0618 17 H2 -4.8225 3.6333 -0.5204 H 1 UNK 0.0618 18 H3 -3.7896 2.7020 -2.5090 H 1 UNK 0.0618 19 H4 -1.7533 1.3959 -2.3209 H 1 UNK 0.0624 20 H5 -1.1490 -1.1983 0.1486 H 1 UNK 0.1053 21 H6 3.2046 2.2814 -0.2921 H 1 UNK 0.0429 22 H7 4.4547 1.2995 -1.0175 H 1 UNK 0.0429 23 H8 4.4267 1.5402 0.7129 H 1 UNK 0.0429 24 H9 4.7526 -0.8693 0.1607 H 1 UNK 0.0429 25 H10 3.4419 -1.7332 -0.6067 H 1 UNK 0.0429 26 H11 3.4296 -1.4836 1.1226 H 1 UNK 0.0429 @BOND 1 5 6 ar 2 5 4 ar 3 6 1 ar 4 4 3 ar 5 1 10 1 6 1 2 ar 7 9 10 ar 8 9 8 ar 9 13 12 1 10 10 11 ar 11 8 12 1 12 8 7 ar 13 12 14 1 14 11 7 ar 15 3 2 ar 16 2 15 1 17 3 16 1 18 4 17 1 19 5 18 1 20 6 19 1 21 11 20 1 22 13 21 1 23 13 22 1 24 13 23 1 25 14 24 1 26 14 25 1 27 14 26 1 @MOLECULE FDBF03934 18 19 0 0 0 SMALL GASTEIGER @ATOM 1 O -1.2320 1.9250 0.2630 O.2 1 UNK -0.4626 2 C -0.0800 2.6680 0.2260 C.ar 1 UNK 0.1419 3 C1 1.1020 2.0300 0.6000 C.ar 1 UNK -0.0184 4 C2 2.3070 2.7340 0.5810 C.ar 1 UNK -0.0548 5 C3 2.3290 4.0730 0.1900 C.ar 1 UNK -0.0192 6 C4 1.1480 4.7140 -0.1850 C.ar 1 UNK 0.1312 7 C5 -0.0560 4.0060 -0.1660 C.ar 1 UNK 0.1052 8 C6 -1.3170 4.6540 -0.5570 C.ar 1 UNK 0.1960 9 O1 -1.3680 5.8230 -0.9140 O.2 1 UNK -0.2869 10 C7 -2.5290 3.8120 -0.4970 C.ar 1 UNK 0.0208 11 C8 -2.4240 2.5350 -0.0970 C.ar 1 UNK 0.0961 12 O2 1.2240 6.0210 -0.5620 O.3 1 UNK -0.5059 13 H 1.0859 1.0398 0.8901 H 1 UNK 0.0654 14 H1 3.1831 2.2633 0.8566 H 1 UNK 0.0620 15 H2 3.2216 4.5909 0.1781 H 1 UNK 0.0654 16 H3 -3.4477 4.2017 -0.7601 H 1 UNK 0.0687 17 H4 -3.2868 1.9704 -0.0546 H 1 UNK 0.1031 18 H5 2.0510 6.4614 -0.5614 H 1 UNK 0.2922 @BOND 1 1 2 ar 2 1 11 ar 3 2 3 ar 4 2 7 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 6 12 1 9 6 7 ar 10 7 8 ar 11 8 9 2 12 8 10 ar 13 10 11 ar 14 3 13 1 15 4 14 1 16 5 15 1 17 10 16 1 18 11 17 1 19 12 18 1 @MOLECULE FDBF03935 30 32 0 0 0 SMALL GASTEIGER @ATOM 1 O -1.8170 0.6270 0.0500 O.3 1 UNK -0.3141 2 N -0.6010 1.3190 0.0370 N.4 1 UNK -0.1924 3 C 0.3540 0.4560 -0.1090 C.3 1 UNK 0.0836 4 C1 1.7530 0.9280 -0.1550 C.ar 1 UNK -0.0168 5 C2 2.7620 0.3640 0.6380 C.ar 1 UNK -0.0200 6 C3 2.5340 -0.6920 1.6320 C.2 1 UNK -0.0537 7 C4 1.6490 -1.6950 1.5640 C.2 1 UNK -0.0537 8 C5 0.7040 -1.9740 0.4770 C.ar 1 UNK -0.0200 9 C6 0.0730 -0.9860 -0.2900 C.ar 1 UNK -0.0168 10 C7 -0.8690 -1.3360 -1.2700 C.ar 1 UNK -0.0561 11 C8 -1.1890 -2.6740 -1.4890 C.ar 1 UNK -0.0614 12 C9 -0.5780 -3.6640 -0.7280 C.ar 1 UNK -0.0612 13 C10 0.3550 -3.3160 0.2500 C.ar 1 UNK -0.0543 14 C11 4.0580 0.8980 0.5450 C.ar 1 UNK -0.0543 15 C12 4.3430 1.9510 -0.3270 C.ar 1 UNK -0.0612 16 C13 3.3330 2.4990 -1.1100 C.ar 1 UNK -0.0614 17 C14 2.0380 1.9940 -1.0220 C.ar 1 UNK -0.0561 18 H -2.5464 1.2571 0.1587 H 1 UNK 0.2363 19 H1 -0.5891 1.9817 -0.7383 H 1 UNK 0.1546 20 H2 -0.1035 0.1921 0.8215 H 1 UNK 0.0583 21 H3 3.1223 -0.6576 2.4792 H 1 UNK 0.0624 22 H4 1.6297 -2.3442 2.3660 H 1 UNK 0.0624 23 H5 -1.3261 -0.5996 -1.8302 H 1 UNK 0.0621 24 H6 -1.8776 -2.9295 -2.2140 H 1 UNK 0.0618 25 H7 -0.8142 -4.6561 -0.8862 H 1 UNK 0.0618 26 H8 0.7963 -4.0573 0.8163 H 1 UNK 0.0624 27 H9 4.8118 0.5058 1.1306 H 1 UNK 0.0624 28 H10 5.3037 2.3226 -0.3903 H 1 UNK 0.0618 29 H11 3.5423 3.2775 -1.7543 H 1 UNK 0.0618 30 H12 1.2855 2.4051 -1.5963 H 1 UNK 0.0621 @BOND 1 11 10 ar 2 11 12 ar 3 10 9 ar 4 16 17 ar 5 16 15 ar 6 17 4 ar 7 12 13 ar 8 15 14 ar 9 9 3 1 10 9 8 ar 11 4 3 1 12 4 5 ar 13 3 2 1 14 2 1 1 15 13 8 ar 16 8 7 1 17 14 5 ar 18 5 6 1 19 7 6 2 20 1 18 1 21 2 19 1 22 3 20 1 23 6 21 1 24 7 22 1 25 10 23 1 26 11 24 1 27 12 25 1 28 13 26 1 29 14 27 1 30 15 28 1 31 16 29 1 32 17 30 1 @MOLECULE FDBF03940 25 25 0 0 0 SMALL GASTEIGER @ATOM 1 N -0.4430 1.4220 -0.0930 N.4 1 UNK 0.2331 2 C -1.2610 1.9630 -1.1870 C.3 1 UNK -0.0315 3 C1 -2.5570 1.1620 -1.3590 C.3 1 UNK -0.0013 4 C2 -3.3620 1.0850 -0.0570 C.3 1 UNK 0.0449 5 C3 -2.4640 0.6350 1.1030 C.3 1 UNK -0.0013 6 C4 -1.1720 1.4570 1.1810 C.3 1 UNK -0.0315 7 O -3.8040 3.0030 1.3130 O.2 1 UNK -0.2757 8 C5 -4.0010 2.4150 0.2520 C.2 1 UNK 0.2140 9 N1 -4.8220 2.8810 -0.7470 N.am 1 UNK -0.3291 10 C6 0.8160 2.1590 0.0170 C.3 1 UNK -0.0431 11 H -0.2333 0.4474 -0.3087 H 1 UNK 0.2030 12 H1 -1.5065 2.9813 -0.9686 H 1 UNK 0.0814 13 H2 -0.6988 1.8968 -2.0950 H 1 UNK 0.0814 14 H3 -2.3103 0.1689 -1.6718 H 1 UNK 0.0324 15 H4 -3.1586 1.6601 -2.0903 H 1 UNK 0.0324 16 H5 -4.1397 0.3610 -0.1832 H 1 UNK 0.0398 17 H6 -2.2103 -0.3951 0.9640 H 1 UNK 0.0324 18 H7 -3.0042 0.7807 2.0151 H 1 UNK 0.0324 19 H8 -1.4175 2.4718 1.4149 H 1 UNK 0.0814 20 H9 -0.5474 1.0354 1.9406 H 1 UNK 0.0814 21 H10 -4.9360 2.3592 -1.5740 H 1 UNK 0.1449 22 H11 -5.2961 3.7366 -0.6355 H 1 UNK 0.1449 23 H12 0.6104 3.1844 0.2434 H 1 UNK 0.0777 24 H13 1.3472 2.0979 -0.9098 H 1 UNK 0.0777 25 H14 1.4112 1.7337 0.7979 H 1 UNK 0.0777 @BOND 1 3 2 1 2 3 4 1 3 2 1 1 4 9 8 am 5 1 10 1 6 1 6 1 7 4 8 1 8 4 5 1 9 8 7 2 10 5 6 1 11 1 11 1 12 2 12 1 13 2 13 1 14 3 14 1 15 3 15 1 16 4 16 1 17 5 17 1 18 5 18 1 19 6 19 1 20 6 20 1 21 9 21 1 22 9 22 1 23 10 23 1 24 10 24 1 25 10 25 1 @MOLECULE FDBF03941 28 28 0 0 0 SMALL GASTEIGER @ATOM 1 N -0.4430 1.4220 -0.0930 N.4 1 UNK 0.2351 2 C -1.2610 1.9630 -1.1870 C.3 1 UNK -0.0312 3 C1 -2.5570 1.1620 -1.3590 C.3 1 UNK -0.0012 4 C2 -3.3620 1.0850 -0.0570 C.3 1 UNK 0.0449 5 C3 -2.4640 0.6350 1.1030 C.3 1 UNK -0.0012 6 C4 -1.1720 1.4570 1.1810 C.3 1 UNK -0.0312 7 O -3.8040 3.0030 1.3130 O.2 1 UNK -0.2757 8 C5 -4.0010 2.4150 0.2520 C.2 1 UNK 0.2140 9 N1 -4.8220 2.8810 -0.7470 N.am 1 UNK -0.3291 10 C6 0.8160 2.1590 0.0170 C.3 1 UNK -0.0348 11 C7 1.6360 2.0900 -1.2740 C.3 1 UNK -0.0245 12 H -0.2333 0.4474 -0.3087 H 1 UNK 0.2033 13 H1 -1.5065 2.9813 -0.9686 H 1 UNK 0.0815 14 H2 -0.6988 1.8968 -2.0950 H 1 UNK 0.0815 15 H3 -2.3103 0.1689 -1.6718 H 1 UNK 0.0324 16 H4 -3.1586 1.6601 -2.0903 H 1 UNK 0.0324 17 H5 -4.1397 0.3610 -0.1832 H 1 UNK 0.0398 18 H6 -2.2103 -0.3951 0.9640 H 1 UNK 0.0324 19 H7 -3.0042 0.7807 2.0151 H 1 UNK 0.0324 20 H8 -1.4175 2.4718 1.4149 H 1 UNK 0.0815 21 H9 -0.5474 1.0354 1.9406 H 1 UNK 0.0815 22 H10 -4.9360 2.3592 -1.5740 H 1 UNK 0.1449 23 H11 -5.2961 3.7366 -0.6355 H 1 UNK 0.1449 24 H12 0.5984 3.1840 0.2336 H 1 UNK 0.0812 25 H13 1.3932 1.7120 0.7993 H 1 UNK 0.0812 26 H14 1.0795 2.5317 -2.0740 H 1 UNK 0.0281 27 H15 1.8470 1.0675 -1.5083 H 1 UNK 0.0281 28 H16 2.5546 2.6225 -1.1419 H 1 UNK 0.0281 @BOND 1 3 2 1 2 3 4 1 3 11 10 1 4 2 1 1 5 9 8 am 6 1 10 1 7 1 6 1 8 4 8 1 9 4 5 1 10 8 7 2 11 5 6 1 12 1 12 1 13 2 13 1 14 2 14 1 15 3 15 1 16 3 16 1 17 4 17 1 18 5 18 1 19 5 19 1 20 6 20 1 21 6 21 1 22 9 22 1 23 9 23 1 24 10 24 1 25 10 25 1 26 11 26 1 27 11 27 1 28 11 28 1 @MOLECULE FDBF03944 31 31 0 0 0 SMALL GASTEIGER @ATOM 1 N -0.4430 1.4220 -0.0930 N.4 1 UNK 0.2353 2 C -1.2610 1.9630 -1.1870 C.3 1 UNK -0.0312 3 C1 -2.5570 1.1620 -1.3590 C.3 1 UNK -0.0012 4 C2 -3.3620 1.0850 -0.0570 C.3 1 UNK 0.0449 5 C3 -2.4640 0.6350 1.1030 C.3 1 UNK -0.0012 6 C4 -1.1720 1.4570 1.1810 C.3 1 UNK -0.0312 7 O -3.8040 3.0030 1.3130 O.2 1 UNK -0.2757 8 C5 -4.0010 2.4150 0.2520 C.2 1 UNK 0.2140 9 N1 -4.8220 2.8810 -0.7470 N.am 1 UNK -0.3291 10 C6 1.9880 0.6730 -1.7280 C.3 1 UNK -0.0605 11 C7 0.8160 2.1590 0.0170 C.3 1 UNK -0.0322 12 C8 1.6360 2.0900 -1.2740 C.3 1 UNK -0.0153 13 H -0.2333 0.4474 -0.3087 H 1 UNK 0.2033 14 H1 -1.5065 2.9813 -0.9686 H 1 UNK 0.0815 15 H2 -0.6988 1.8968 -2.0950 H 1 UNK 0.0815 16 H3 -2.3103 0.1689 -1.6718 H 1 UNK 0.0324 17 H4 -3.1586 1.6601 -2.0903 H 1 UNK 0.0324 18 H5 -4.1397 0.3610 -0.1832 H 1 UNK 0.0398 19 H6 -2.2103 -0.3951 0.9640 H 1 UNK 0.0324 20 H7 -3.0042 0.7807 2.0151 H 1 UNK 0.0324 21 H8 -1.4175 2.4718 1.4149 H 1 UNK 0.0815 22 H9 -0.5474 1.0354 1.9406 H 1 UNK 0.0815 23 H10 -4.9360 2.3592 -1.5740 H 1 UNK 0.1449 24 H11 -5.2961 3.7366 -0.6355 H 1 UNK 0.1449 25 H12 2.5581 0.7195 -2.6323 H 1 UNK 0.0232 26 H13 1.0884 0.1202 -1.9015 H 1 UNK 0.0232 27 H14 2.5639 0.1877 -0.9679 H 1 UNK 0.0232 28 H15 0.5984 3.1840 0.2336 H 1 UNK 0.0814 29 H16 1.3932 1.7120 0.7993 H 1 UNK 0.0814 30 H17 1.0728 2.5600 -2.0529 H 1 UNK 0.0314 31 H18 2.5636 2.5834 -1.0714 H 1 UNK 0.0314 @BOND 1 10 12 1 2 3 2 1 3 3 4 1 4 12 11 1 5 2 1 1 6 9 8 am 7 1 11 1 8 1 6 1 9 4 8 1 10 4 5 1 11 8 7 2 12 5 6 1 13 1 13 1 14 2 14 1 15 2 15 1 16 3 16 1 17 3 17 1 18 4 18 1 19 5 19 1 20 5 20 1 21 6 21 1 22 6 22 1 23 9 23 1 24 9 24 1 25 10 25 1 26 10 26 1 27 10 27 1 28 11 28 1 29 11 29 1 30 12 30 1 31 12 31 1 @MOLECULE FDBF03947 21 21 0 0 0 SMALL GASTEIGER @ATOM 1 O -3.4940 1.6100 0.3860 O.3 1 UNK -0.4833 2 C -2.1080 -1.6650 -0.4700 C.ar 1 UNK -0.0583 3 C1 -2.3350 -0.4680 0.2080 C.ar 1 UNK -0.0199 4 C2 -3.2740 0.4420 -0.2770 C.ar 1 UNK 0.1214 5 C3 -3.9880 0.1530 -1.4400 C.ar 1 UNK -0.0199 6 C4 -3.7610 -1.0440 -2.1190 C.ar 1 UNK -0.0583 7 C5 -2.8220 -1.9540 -1.6340 C.ar 1 UNK -0.0615 8 C6 -2.6960 2.7310 0.0080 C.3 1 UNK 0.1363 9 C7 -2.3610 2.5970 -1.4770 C.3 1 UNK -0.0224 10 O1 -2.9640 5.1260 -0.1040 O.co2 1 UNK -0.5460 11 C8 -3.5600 3.9630 0.2640 C.2 1 UNK 0.0817 12 O2 -4.6830 3.9300 0.7540 O.co2 1 UNK -0.5460 13 H -1.4121 -2.3373 -0.1112 H 1 UNK 0.0619 14 H1 -1.8078 -0.2552 1.0693 H 1 UNK 0.0654 15 H2 -4.6844 0.8251 -1.7981 H 1 UNK 0.0654 16 H3 -4.2880 -1.2564 -2.9805 H 1 UNK 0.0619 17 H4 -2.6552 -2.8405 -2.1354 H 1 UNK 0.0618 18 H5 -1.7783 2.7980 0.5541 H 1 UNK 0.0793 19 H6 -3.2669 2.5284 -2.0422 H 1 UNK 0.0269 20 H7 -1.7760 1.7147 -1.6325 H 1 UNK 0.0269 21 H8 -1.8055 3.4541 -1.7961 H 1 UNK 0.0269 @BOND 1 6 7 ar 2 6 5 ar 3 7 2 ar 4 9 8 1 5 5 4 ar 6 2 3 ar 7 4 3 ar 8 4 1 1 9 10 11 ar 10 8 11 1 11 8 1 1 12 11 12 ar 13 2 13 1 14 3 14 1 15 5 15 1 16 6 16 1 17 7 17 1 18 8 18 1 19 9 19 1 20 9 20 1 21 9 21 1 @MOLECULE FDBF03948 17 16 0 0 0 SMALL GASTEIGER @ATOM 1 O -3.4940 1.6100 0.3860 O.3 1 UNK -0.3831 2 C -2.6960 2.7310 0.0080 C.3 1 UNK 0.1019 3 C1 -2.3610 2.5970 -1.4770 C.3 1 UNK -0.0308 4 O1 -2.9640 5.1260 -0.1040 O.co2 1 UNK -0.5469 5 C2 -3.5600 3.9630 0.2640 C.2 1 UNK 0.0729 6 O2 -4.6830 3.9300 0.7540 O.co2 1 UNK -0.5469 7 C3 -1.4570 2.7560 0.9180 C.3 1 UNK -0.0218 8 C4 -1.7740 2.7650 2.4090 C.3 1 UNK -0.0623 9 H -4.2843 1.5718 -0.1751 H 1 UNK 0.2107 10 H1 -3.2663 2.5864 -2.0473 H 1 UNK 0.0261 11 H2 -1.8255 1.6853 -1.6410 H 1 UNK 0.0261 12 H3 -1.7567 3.4255 -1.7825 H 1 UNK 0.0261 13 H4 -0.8916 3.6354 0.6903 H 1 UNK 0.0294 14 H5 -0.9167 1.8528 0.7250 H 1 UNK 0.0294 15 H6 -2.3171 3.6541 2.6528 H 1 UNK 0.0231 16 H7 -0.8618 2.7397 2.9677 H 1 UNK 0.0231 17 H8 -2.3656 1.9075 2.6530 H 1 UNK 0.0231 @BOND 1 3 2 1 2 4 5 ar 3 2 5 1 4 2 1 1 5 2 7 1 6 5 6 ar 7 7 8 1 8 1 9 1 9 3 10 1 10 3 11 1 11 3 12 1 12 7 13 1 13 7 14 1 14 8 15 1 15 8 16 1 16 8 17 1 @MOLECULE FDBF03949 16 16 0 0 0 SMALL GASTEIGER @ATOM 1 S 3.4010 1.7660 0.2170 S.2 1 UNK -0.1029 2 C 2.3910 0.3840 0.2180 C.ar 1 UNK -0.0028 3 C1 1.1080 0.7030 -0.1350 C.ar 1 UNK 0.0432 4 C2 0.9300 2.0790 -0.4110 C.ar 1 UNK -0.0222 5 C3 2.1060 2.7800 -0.2570 C.ar 1 UNK -0.0196 6 C4 -0.3500 2.7090 -0.8150 C.3 1 UNK -0.0374 7 O -1.3210 0.6290 -1.8670 O.2 1 UNK -0.2792 8 C5 -1.0230 -0.2350 -1.0470 C.2 1 UNK 0.2042 9 N 0.0880 -0.2540 -0.2080 N.am 1 UNK -0.2874 10 H 2.7092 -0.5687 0.4547 H 1 UNK 0.0712 11 H1 2.1956 3.7967 -0.4095 H 1 UNK 0.0696 12 H2 -0.2009 3.7587 -0.9595 H 1 UNK 0.0278 13 H3 -1.0809 2.5547 -0.0489 H 1 UNK 0.0278 14 H4 -0.6919 2.2682 -1.7281 H 1 UNK 0.0278 15 H5 -1.6682 -1.0368 -0.9712 H 1 UNK 0.1255 16 H6 0.1650 -1.0242 0.4003 H 1 UNK 0.1546 @BOND 1 7 8 2 2 8 9 am 3 6 4 1 4 4 5 ar 5 4 3 ar 6 5 1 ar 7 9 3 1 8 3 2 ar 9 1 2 ar 10 2 10 1 11 5 11 1 12 6 12 1 13 6 13 1 14 6 14 1 15 8 15 1 16 9 16 1 @MOLECULE FDBF03950 18 18 0 0 0 SMALL GASTEIGER @ATOM 1 S 3.4010 1.7660 0.2170 S.2 1 UNK -0.0900 2 C 2.3910 0.3840 0.2180 C.ar 1 UNK 0.0964 3 C1 1.1080 0.7030 -0.1350 C.ar 1 UNK -0.0377 4 C2 0.9300 2.0790 -0.4110 C.ar 1 UNK -0.0426 5 C3 2.1060 2.7800 -0.2570 C.ar 1 UNK -0.0206 6 C4 -0.3500 2.7090 -0.8150 C.3 1 UNK -0.0392 7 O 2.0420 -1.9040 0.5280 O.3 1 UNK -0.4641 8 C5 2.9620 -0.8790 0.5660 C.2 1 UNK 0.3456 9 O1 4.1600 -1.0720 0.8770 O.2 1 UNK -0.2444 10 C6 2.4950 -3.2210 0.8590 C.3 1 UNK 0.0820 11 H 0.3464 0.0091 -0.1940 H 1 UNK 0.0634 12 H1 2.1956 3.7967 -0.4095 H 1 UNK 0.0696 13 H2 -0.2009 3.7587 -0.9595 H 1 UNK 0.0278 14 H3 -1.0809 2.5547 -0.0489 H 1 UNK 0.0278 15 H4 -0.6919 2.2682 -1.7281 H 1 UNK 0.0278 16 H5 1.6778 -3.9079 0.7869 H 1 UNK 0.0661 17 H6 2.8779 -3.2259 1.8581 H 1 UNK 0.0661 18 H7 3.2679 -3.5136 0.1794 H 1 UNK 0.0661 @BOND 1 6 4 1 2 4 5 ar 3 4 3 ar 4 5 1 ar 5 3 2 ar 6 1 2 ar 7 2 8 1 8 7 8 1 9 7 10 1 10 8 9 2 11 3 11 1 12 5 12 1 13 6 13 1 14 6 14 1 15 6 15 1 16 10 16 1 17 10 17 1 18 10 18 1 @MOLECULE FDBF03951 22 22 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.9040 -1.4630 -0.8240 C.3 1 UNK 0.0215 2 C1 -2.0780 -2.2730 -2.1030 C.3 1 UNK -0.0570 3 S 3.4010 1.7660 0.2170 S.2 1 UNK -0.1029 4 C2 2.3910 0.3840 0.2180 C.ar 1 UNK -0.0028 5 C3 1.1080 0.7030 -0.1350 C.ar 1 UNK 0.0434 6 C4 0.9300 2.0790 -0.4110 C.ar 1 UNK -0.0222 7 C5 2.1060 2.7800 -0.2570 C.ar 1 UNK -0.0196 8 C6 -0.3500 2.7090 -0.8150 C.3 1 UNK -0.0374 9 O -1.3210 0.6290 -1.8670 O.2 1 UNK -0.2755 10 C7 -1.0230 -0.2350 -1.0470 C.2 1 UNK 0.2170 11 N 0.0880 -0.2540 -0.2080 N.am 1 UNK -0.2848 12 H -1.4511 -2.0839 -0.0795 H 1 UNK 0.0356 13 H1 -2.8697 -1.1272 -0.5084 H 1 UNK 0.0356 14 H2 -1.1229 -2.6200 -2.4381 H 1 UNK 0.0234 15 H3 -2.5186 -1.6565 -2.8584 H 1 UNK 0.0234 16 H4 -2.7146 -3.1112 -1.9105 H 1 UNK 0.0234 17 H5 2.7092 -0.5687 0.4547 H 1 UNK 0.0712 18 H6 2.1956 3.7967 -0.4095 H 1 UNK 0.0696 19 H7 -0.2009 3.7587 -0.9595 H 1 UNK 0.0278 20 H8 -1.0809 2.5547 -0.0489 H 1 UNK 0.0278 21 H9 -0.6919 2.2682 -1.7281 H 1 UNK 0.0278 22 H10 0.1650 -1.0242 0.4003 H 1 UNK 0.1548 @BOND 1 2 1 1 2 9 10 2 3 10 1 1 4 10 11 am 5 8 6 1 6 6 7 ar 7 6 5 ar 8 7 3 ar 9 11 5 1 10 5 4 ar 11 3 4 ar 12 1 12 1 13 1 13 1 14 2 14 1 15 2 15 1 16 2 16 1 17 4 17 1 18 7 18 1 19 8 19 1 20 8 20 1 21 8 21 1 22 11 22 1 @MOLECULE FDBF03952 16 16 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.2020 -0.0170 0.3740 C.3 1 UNK -0.0397 2 S 4.3870 2.3380 0.6290 S.3 1 UNK -0.1426 3 C1 0.1710 0.5610 0.4360 C.ar 1 UNK -0.0504 4 C2 0.5610 1.5340 -0.4840 C.ar 1 UNK -0.0578 5 C3 1.8450 2.0750 -0.4260 C.ar 1 UNK -0.0483 6 C4 2.7400 1.6440 0.5540 C.ar 1 UNK 0.0048 7 C5 2.3500 0.6710 1.4750 C.ar 1 UNK -0.0483 8 C6 1.0650 0.1300 1.4160 C.ar 1 UNK -0.0578 9 H -1.7410 0.4302 -0.4349 H 1 UNK 0.0278 10 H1 -1.7128 0.1777 1.2938 H 1 UNK 0.0278 11 H2 -1.1375 -1.0737 0.2186 H 1 UNK 0.0278 12 H3 4.5363 3.2591 -0.3604 H 1 UNK 0.1071 13 H4 -0.1011 1.8538 -1.2082 H 1 UNK 0.0621 14 H5 2.1333 2.7941 -1.1078 H 1 UNK 0.0629 15 H6 3.0117 0.3515 2.1996 H 1 UNK 0.0629 16 H7 0.7761 -0.5891 2.0976 H 1 UNK 0.0621 @BOND 1 4 5 ar 2 4 3 ar 3 5 6 ar 4 1 3 1 5 3 8 ar 6 6 2 1 7 6 7 ar 8 8 7 ar 9 1 9 1 10 1 10 1 11 1 11 1 12 2 12 1 13 4 13 1 14 5 14 1 15 7 15 1 16 8 16 1 @MOLECULE FDBF03953 18 17 0 0 0 SMALL GASTEIGER @ATOM 1 N -5.3150 1.7300 -0.4920 N.4 1 UNK 0.2315 2 C -5.7340 3.0870 -0.8430 C.3 1 UNK -0.0433 3 C1 -5.2600 0.8890 -1.6890 C.3 1 UNK -0.0433 4 S -2.2330 0.4840 1.8180 S.3 1 UNK -0.1730 5 C2 -3.8310 0.4710 0.9820 C.3 1 UNK 0.0309 6 C3 -4.0190 1.7520 0.1790 C.3 1 UNK -0.0234 7 H -6.0016 1.3345 0.1503 H 1 UNK 0.2028 8 H1 -5.0230 3.5166 -1.5174 H 1 UNK 0.0777 9 H2 -5.7902 3.6835 0.0435 H 1 UNK 0.0777 10 H3 -6.6952 3.0534 -1.3119 H 1 UNK 0.0777 11 H4 -4.5432 1.2906 -2.3744 H 1 UNK 0.0777 12 H5 -6.2237 0.8661 -2.1534 H 1 UNK 0.0777 13 H6 -4.9729 -0.1044 -1.4141 H 1 UNK 0.0777 14 H7 -2.0837 -0.6660 2.5286 H 1 UNK 0.1018 15 H8 -3.8768 -0.3695 0.3214 H 1 UNK 0.0426 16 H9 -4.6068 0.4036 1.7158 H 1 UNK 0.0426 17 H10 -3.9745 2.5939 0.8379 H 1 UNK 0.0822 18 H11 -3.2431 1.8261 -0.5541 H 1 UNK 0.0822 @BOND 1 3 1 1 2 2 1 1 3 1 6 1 4 6 5 1 5 5 4 1 6 1 7 1 7 2 8 1 8 2 9 1 9 2 10 1 10 3 11 1 11 3 12 1 12 3 13 1 13 4 14 1 14 5 15 1 15 5 16 1 16 6 17 1 17 6 18 1 @MOLECULE FDBF03954 19 19 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.2020 -0.0170 0.3740 C.3 1 UNK -0.0397 2 S 4.3870 2.3380 0.6290 S.3 1 UNK -0.1286 3 C1 0.1710 0.5610 0.4360 C.ar 1 UNK -0.0504 4 C2 0.5610 1.5340 -0.4840 C.ar 1 UNK -0.0578 5 C3 1.8450 2.0750 -0.4260 C.ar 1 UNK -0.0481 6 C4 2.7400 1.6440 0.5540 C.ar 1 UNK 0.0076 7 C5 2.3500 0.6710 1.4750 C.ar 1 UNK -0.0481 8 C6 1.0650 0.1300 1.4160 C.ar 1 UNK -0.0578 9 C7 5.0400 1.8920 -1.0070 C.3 1 UNK -0.0135 10 H -1.7410 0.4302 -0.4349 H 1 UNK 0.0278 11 H1 -1.7128 0.1777 1.2938 H 1 UNK 0.0278 12 H2 -1.1375 -1.0737 0.2186 H 1 UNK 0.0278 13 H3 -0.1011 1.8538 -1.2082 H 1 UNK 0.0621 14 H4 2.1333 2.7941 -1.1078 H 1 UNK 0.0629 15 H5 3.0117 0.3515 2.1996 H 1 UNK 0.0629 16 H6 0.7761 -0.5891 2.0976 H 1 UNK 0.0621 17 H7 6.0425 2.2537 -1.1016 H 1 UNK 0.0344 18 H8 4.4288 2.3321 -1.7671 H 1 UNK 0.0344 19 H9 5.0331 0.8276 -1.1157 H 1 UNK 0.0344 @BOND 1 9 2 1 2 4 5 ar 3 4 3 ar 4 5 6 ar 5 1 3 1 6 3 8 ar 7 6 2 1 8 6 7 ar 9 8 7 ar 10 1 10 1 11 1 11 1 12 1 12 1 13 4 13 1 14 5 14 1 15 7 15 1 16 8 16 1 17 9 17 1 18 9 18 1 19 9 19 1 @MOLECULE FDBF03955 21 20 0 0 0 SMALL GASTEIGER @ATOM 1 N -5.3150 1.7300 -0.4920 N.4 1 UNK 0.2315 2 C -5.7340 3.0870 -0.8430 C.3 1 UNK -0.0433 3 C1 -5.2600 0.8890 -1.6890 C.3 1 UNK -0.0433 4 C2 -1.2020 -0.0170 0.3740 C.3 1 UNK -0.0179 5 S -2.2330 0.4840 1.8180 S.3 1 UNK -0.1589 6 C3 -3.8310 0.4710 0.9820 C.3 1 UNK 0.0336 7 C4 -4.0190 1.7520 0.1790 C.3 1 UNK -0.0232 8 H -6.0016 1.3345 0.1503 H 1 UNK 0.2028 9 H1 -5.0230 3.5166 -1.5174 H 1 UNK 0.0777 10 H2 -5.7902 3.6835 0.0435 H 1 UNK 0.0777 11 H3 -6.6952 3.0534 -1.3119 H 1 UNK 0.0777 12 H4 -4.5432 1.2906 -2.3744 H 1 UNK 0.0777 13 H5 -6.2237 0.8661 -2.1534 H 1 UNK 0.0777 14 H6 -4.9729 -0.1044 -1.4141 H 1 UNK 0.0777 15 H7 -0.1752 -0.0705 0.6703 H 1 UNK 0.0341 16 H8 -1.3102 0.7043 -0.4089 H 1 UNK 0.0341 17 H9 -1.5222 -0.9756 0.0226 H 1 UNK 0.0341 18 H10 -3.8768 -0.3695 0.3214 H 1 UNK 0.0429 19 H11 -4.6068 0.4036 1.7158 H 1 UNK 0.0429 20 H12 -3.9745 2.5939 0.8379 H 1 UNK 0.0822 21 H13 -3.2431 1.8261 -0.5541 H 1 UNK 0.0822 @BOND 1 3 1 1 2 2 1 1 3 1 7 1 4 7 6 1 5 4 5 1 6 6 5 1 7 1 8 1 8 2 9 1 9 2 10 1 10 2 11 1 11 3 12 1 12 3 13 1 13 3 14 1 14 4 15 1 15 4 16 1 16 4 17 1 17 6 18 1 18 6 19 1 19 7 20 1 20 7 21 1 @MOLECULE FDBF03956 18 18 0 0 0 SMALL GASTEIGER @ATOM 1 N 5.5490 1.0960 -0.1130 N.pl3 1 UNK -0.3570 2 Br 3.4870 3.4500 0.3090 Br 1 UNK -0.0484 3 C 3.1590 1.5930 0.0870 C.ar 1 UNK 0.0387 4 C1 1.8370 1.1490 0.1040 C.ar 1 UNK -0.0425 5 C2 1.5820 -0.1980 -0.0560 C.ar 1 UNK -0.0188 6 C3 2.5940 -1.1200 -0.2330 C.ar 1 UNK 0.1219 7 C4 3.9160 -0.6760 -0.2510 C.ar 1 UNK 0.0018 8 C5 4.1990 0.6810 -0.0910 C.ar 1 UNK 0.0422 9 O 2.3390 -2.4490 -0.3920 O.3 1 UNK -0.4950 10 C6 2.2880 -3.2440 0.7900 C.3 1 UNK 0.0788 11 H 6.2657 0.4332 -0.2402 H 1 UNK 0.1424 12 H1 5.7732 2.0481 -0.0012 H 1 UNK 0.1424 13 H2 1.0614 1.8173 0.2342 H 1 UNK 0.0630 14 H3 0.6037 -0.5263 -0.0429 H 1 UNK 0.0654 15 H4 4.6852 -1.3513 -0.3827 H 1 UNK 0.0673 16 H5 2.0817 -4.2606 0.5275 H 1 UNK 0.0660 17 H6 1.5151 -2.8778 1.4330 H 1 UNK 0.0660 18 H7 3.2288 -3.1904 1.2968 H 1 UNK 0.0660 @BOND 1 9 6 1 2 9 10 1 3 7 6 ar 4 7 8 ar 5 6 5 ar 6 1 8 1 7 8 3 ar 8 5 4 ar 9 3 4 ar 10 3 2 1 11 1 11 1 12 1 12 1 13 4 13 1 14 5 14 1 15 7 15 1 16 10 16 1 17 10 17 1 18 10 18 1 @MOLECULE FDBF03957 21 21 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.0980 -0.2210 0.8830 C.3 1 UNK 0.0004 2 N 5.5490 1.0960 -0.1130 N.pl3 1 UNK -0.3571 3 Br 3.4870 3.4500 0.3090 Br 1 UNK -0.0484 4 C1 3.1590 1.5930 0.0870 C.ar 1 UNK 0.0392 5 C2 1.8370 1.1490 0.1040 C.ar 1 UNK -0.0339 6 C3 1.5820 -0.1980 -0.0560 C.ar 1 UNK 0.0378 7 C4 2.5940 -1.1200 -0.2330 C.ar 1 UNK -0.0478 8 C5 3.9160 -0.6760 -0.2510 C.ar 1 UNK -0.0393 9 C6 4.1990 0.6810 -0.0910 C.ar 1 UNK 0.0387 10 O -0.1520 -1.6520 -0.6700 O.2 1 UNK -0.2702 11 C7 0.1670 -0.6500 -0.0350 C.2 1 UNK 0.2439 12 N1 -0.7040 0.1040 0.7420 N.am 1 UNK -0.3144 13 H -2.5680 0.4948 1.5246 H 1 UNK 0.0426 14 H1 -2.1952 -1.1984 1.3074 H 1 UNK 0.0426 15 H2 -2.5679 -0.2011 -0.0781 H 1 UNK 0.0426 16 H3 6.2657 0.4332 -0.2402 H 1 UNK 0.1424 17 H4 5.7732 2.0481 -0.0012 H 1 UNK 0.1424 18 H5 1.0614 1.8173 0.2342 H 1 UNK 0.0637 19 H6 2.3758 -2.1219 -0.3501 H 1 UNK 0.0626 20 H7 4.6852 -1.3513 -0.3827 H 1 UNK 0.0636 21 H8 -0.3527 0.8926 1.2152 H 1 UNK 0.1487 @BOND 1 10 11 2 2 8 7 ar 3 8 9 ar 4 7 6 ar 5 2 9 1 6 9 4 ar 7 6 11 1 8 6 5 ar 9 11 12 am 10 4 5 ar 11 4 3 1 12 12 1 1 13 1 13 1 14 1 14 1 15 1 15 1 16 2 16 1 17 2 17 1 18 5 18 1 19 7 19 1 20 8 20 1 21 12 21 1 @MOLECULE FDBF03958 24 24 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.0980 -0.2210 0.8830 C.3 1 UNK 0.0091 2 C1 -2.9340 0.4640 -0.1880 C.3 1 UNK -0.0495 3 N 5.5490 1.0960 -0.1130 N.pl3 1 UNK -0.3571 4 Br 3.4870 3.4500 0.3090 Br 1 UNK -0.0484 5 C2 3.1590 1.5930 0.0870 C.ar 1 UNK 0.0392 6 C3 1.8370 1.1490 0.1040 C.ar 1 UNK -0.0339 7 C4 1.5820 -0.1980 -0.0560 C.ar 1 UNK 0.0379 8 C5 2.5940 -1.1200 -0.2330 C.ar 1 UNK -0.0478 9 C6 3.9160 -0.6760 -0.2510 C.ar 1 UNK -0.0393 10 C7 4.1990 0.6810 -0.0910 C.ar 1 UNK 0.0387 11 O -0.1520 -1.6520 -0.6700 O.2 1 UNK -0.2702 12 C8 0.1670 -0.6500 -0.0350 C.2 1 UNK 0.2441 13 N1 -0.7040 0.1040 0.7420 N.am 1 UNK -0.3116 14 H -2.2198 -1.2805 0.7962 H 1 UNK 0.0459 15 H1 -2.4300 0.1198 1.8414 H 1 UNK 0.0459 16 H2 -2.6150 0.1342 -1.1546 H 1 UNK 0.0245 17 H3 -2.8096 1.5241 -0.1138 H 1 UNK 0.0245 18 H4 -3.9653 0.2153 -0.0487 H 1 UNK 0.0245 19 H5 6.2657 0.4332 -0.2402 H 1 UNK 0.1424 20 H6 5.7732 2.0481 -0.0012 H 1 UNK 0.1424 21 H7 1.0614 1.8173 0.2342 H 1 UNK 0.0637 22 H8 2.3758 -2.1219 -0.3501 H 1 UNK 0.0626 23 H9 4.6852 -1.3513 -0.3827 H 1 UNK 0.0636 24 H10 -0.3527 0.8926 1.2152 H 1 UNK 0.1490 @BOND 1 11 12 2 2 9 8 ar 3 9 10 ar 4 8 7 ar 5 2 1 1 6 3 10 1 7 10 5 ar 8 7 12 1 9 7 6 ar 10 12 13 am 11 5 6 ar 12 5 4 1 13 13 1 1 14 1 14 1 15 1 15 1 16 2 16 1 17 2 17 1 18 2 18 1 19 3 19 1 20 3 20 1 21 6 21 1 22 8 22 1 23 9 23 1 24 13 24 1 @MOLECULE FDBF03959 14 14 0 0 0 SMALL GASTEIGER @ATOM 1 N 5.5490 1.0960 -0.1130 N.pl3 1 UNK -0.3571 2 Br 3.4870 3.4500 0.3090 Br 1 UNK -0.0484 3 C 3.1590 1.5930 0.0870 C.ar 1 UNK 0.0385 4 C1 1.8370 1.1490 0.1040 C.ar 1 UNK -0.0460 5 C2 1.5820 -0.1980 -0.0560 C.ar 1 UNK -0.0606 6 C3 2.5940 -1.1200 -0.2330 C.ar 1 UNK -0.0600 7 C4 3.9160 -0.6760 -0.2510 C.ar 1 UNK -0.0400 8 C5 4.1990 0.6810 -0.0910 C.ar 1 UNK 0.0387 9 H 5.7731 2.0482 -0.0022 H 1 UNK 0.1424 10 H1 6.2658 0.4330 -0.2392 H 1 UNK 0.1424 11 H2 1.0614 1.8173 0.2342 H 1 UNK 0.0629 12 H3 0.6037 -0.5263 -0.0429 H 1 UNK 0.0618 13 H4 2.3758 -2.1219 -0.3501 H 1 UNK 0.0618 14 H5 4.6852 -1.3513 -0.3827 H 1 UNK 0.0636 @BOND 1 1 8 1 2 2 3 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 1 9 1 10 1 10 1 11 4 11 1 12 5 12 1 13 6 13 1 14 7 14 1 @MOLECULE FDBF03960 17 17 0 0 0 SMALL GASTEIGER @ATOM 1 N -0.6780 -1.8920 0.4130 N.pl3 1 UNK -0.3569 2 Br -3.6030 -3.0140 0.1380 Br 1 UNK -0.0484 3 C -3.0080 -1.2100 0.1380 C.ar 1 UNK 0.0398 4 C1 -1.6590 -0.8810 0.2720 C.ar 1 UNK 0.0417 5 C2 -1.2750 0.4540 0.2660 C.ar 1 UNK -0.0277 6 C3 -2.2180 1.4650 0.1300 C.ar 1 UNK -0.0430 7 C4 -3.5670 1.1350 -0.0040 C.ar 1 UNK 0.0193 8 Br1 -4.8600 2.5020 -0.1900 Br 1 UNK -0.0502 9 C5 -3.9620 -0.2020 0.0010 C.ar 1 UNK -0.0320 10 C6 0.1730 0.8430 0.4090 C.3 1 UNK -0.0379 11 H -0.9449 -2.8396 0.4179 H 1 UNK 0.1424 12 H1 0.2711 -1.6474 0.5062 H 1 UNK 0.1424 13 H2 -1.9226 2.4538 0.1281 H 1 UNK 0.0632 14 H3 -4.9600 -0.4457 -0.0966 H 1 UNK 0.0640 15 H4 0.2604 1.9090 0.3805 H 1 UNK 0.0278 16 H5 0.7377 0.4172 -0.3940 H 1 UNK 0.0278 17 H6 0.5496 0.4791 1.3421 H 1 UNK 0.0278 @BOND 1 8 7 1 2 7 9 ar 3 7 6 ar 4 9 3 ar 5 6 5 ar 6 2 3 1 7 3 4 ar 8 5 4 ar 9 5 10 1 10 4 1 1 11 1 11 1 12 1 12 1 13 6 13 1 14 9 14 1 15 10 15 1 16 10 16 1 17 10 17 1 @MOLECULE FDBF03961 27 27 0 0 0 SMALL GASTEIGER @ATOM 1 N 1.0430 0.0240 -0.4350 N.4 1 UNK 0.2331 2 C 0.6390 0.1280 -1.8370 C.3 1 UNK -0.0431 3 C1 0.1730 0.8430 0.4090 C.3 1 UNK -0.0431 4 C2 2.4380 0.4260 -0.2730 C.3 1 UNK -0.0214 5 C3 2.8460 0.3110 1.2000 C.3 1 UNK -0.0097 6 C4 4.3220 0.6500 1.3970 C.3 1 UNK -0.0480 7 C5 5.2200 -0.2010 0.5030 C.3 1 UNK -0.0527 8 C6 4.8120 -0.0990 -0.9640 C.3 1 UNK -0.0480 9 C7 3.3370 -0.4390 -1.1640 C.3 1 UNK -0.0097 10 H 0.9527 -0.9495 -0.1443 H 1 UNK 0.2030 11 H1 0.7276 1.1445 -2.1593 H 1 UNK 0.0777 12 H2 -0.3770 -0.1915 -1.9401 H 1 UNK 0.0777 13 H3 1.2708 -0.4929 -2.4372 H 1 UNK 0.0777 14 H4 0.2558 1.8690 0.1169 H 1 UNK 0.0777 15 H5 0.4677 0.7386 1.4323 H 1 UNK 0.0777 16 H6 -0.8408 0.5204 0.2952 H 1 UNK 0.0777 17 H7 2.5523 1.4467 -0.5731 H 1 UNK 0.0851 18 H8 2.6715 -0.6910 1.5325 H 1 UNK 0.0320 19 H9 2.2621 1.0060 1.7666 H 1 UNK 0.0320 20 H10 4.4754 1.6823 1.1608 H 1 UNK 0.0267 21 H11 4.5778 0.4482 2.4162 H 1 UNK 0.0267 22 H12 6.2308 0.1344 0.6063 H 1 UNK 0.0265 23 H13 5.1231 -1.2224 0.8069 H 1 UNK 0.0265 24 H14 4.9868 0.9004 -1.3040 H 1 UNK 0.0267 25 H15 5.3952 -0.8011 -1.5224 H 1 UNK 0.0267 26 H16 3.1810 -1.4691 -0.9204 H 1 UNK 0.0320 27 H17 3.0828 -0.2479 -2.1856 H 1 UNK 0.0320 @BOND 1 2 1 1 2 9 8 1 3 9 4 1 4 8 7 1 5 1 4 1 6 1 3 1 7 4 5 1 8 7 6 1 9 5 6 1 10 1 10 1 11 2 11 1 12 2 12 1 13 2 13 1 14 3 14 1 15 3 15 1 16 3 16 1 17 4 17 1 18 5 18 1 19 5 19 1 20 6 20 1 21 6 21 1 22 7 22 1 23 7 23 1 24 8 24 1 25 8 25 1 26 9 26 1 27 9 27 1 @MOLECULE FDBF03963 14 14 0 0 0 SMALL GASTEIGER @ATOM 1 N -0.6780 -1.8920 0.4130 N.pl3 1 UNK -0.3571 2 Br -3.6030 -3.0140 0.1380 Br 1 UNK -0.0484 3 C -3.0080 -1.2100 0.1380 C.ar 1 UNK 0.0395 4 C1 -1.6590 -0.8810 0.2720 C.ar 1 UNK 0.0388 5 C2 -1.2750 0.4540 0.2660 C.ar 1 UNK -0.0389 6 C3 -2.2180 1.4650 0.1300 C.ar 1 UNK -0.0460 7 C4 -3.5670 1.1350 -0.0040 C.ar 1 UNK 0.0190 8 Br1 -4.8600 2.5020 -0.1900 Br 1 UNK -0.0503 9 C5 -3.9620 -0.2020 0.0010 C.ar 1 UNK -0.0320 10 H -0.9449 -2.8396 0.4179 H 1 UNK 0.1424 11 H1 0.2711 -1.6474 0.5062 H 1 UNK 0.1424 12 H2 -0.2770 0.6977 0.3638 H 1 UNK 0.0637 13 H3 -1.9226 2.4538 0.1281 H 1 UNK 0.0629 14 H4 -4.9600 -0.4457 -0.0966 H 1 UNK 0.0640 @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 7 ar 8 7 8 1 9 7 9 ar 10 1 10 1 11 1 11 1 12 5 12 1 13 6 13 1 14 9 14 1 @MOLECULE FDBF03964 21 21 0 0 0 SMALL GASTEIGER @ATOM 1 O 5.1850 -0.9630 -0.0730 O.3 1 UNK -0.4260 2 C 5.1970 -2.2830 -0.5540 C.2 1 UNK 0.3092 3 O1 4.2100 -2.9740 -0.7700 O.2 1 UNK -0.2507 4 C1 1.3840 0.5570 0.6110 C.ar 1 UNK -0.0502 5 C2 2.0620 -0.1110 1.6310 C.ar 1 UNK -0.0554 6 C3 3.3400 -0.6220 1.4000 C.ar 1 UNK -0.0190 7 C4 3.9390 -0.4640 0.1510 C.ar 1 UNK 0.1316 8 C5 3.2610 0.2040 -0.8690 C.ar 1 UNK -0.0190 9 C6 1.9830 0.7150 -0.6380 C.ar 1 UNK -0.0554 10 C7 6.6090 -2.7400 -0.7680 C.3 1 UNK 0.0336 11 C8 0.0190 1.1040 0.8570 C.3 1 UNK -0.0397 12 H 1.6188 -0.2272 2.5557 H 1 UNK 0.0621 13 H1 3.8417 -1.1169 2.1539 H 1 UNK 0.0654 14 H2 3.7042 0.3202 -1.7937 H 1 UNK 0.0654 15 H3 1.4813 1.2099 -1.3919 H 1 UNK 0.0621 16 H4 6.6069 -3.7455 -1.1340 H 1 UNK 0.0342 17 H5 7.1415 -2.6991 0.1592 H 1 UNK 0.0342 18 H6 7.0862 -2.1016 -1.4819 H 1 UNK 0.0342 19 H7 -0.3404 1.5789 -0.0319 H 1 UNK 0.0278 20 H8 0.0592 1.8189 1.6521 H 1 UNK 0.0278 21 H9 -0.6414 0.3067 1.1274 H 1 UNK 0.0278 @BOND 1 8 9 ar 2 8 7 ar 3 3 2 2 4 10 2 1 5 9 4 ar 6 2 1 1 7 1 7 1 8 7 6 ar 9 4 11 1 10 4 5 ar 11 6 5 ar 12 5 12 1 13 6 13 1 14 8 14 1 15 9 15 1 16 10 16 1 17 10 17 1 18 10 18 1 19 11 19 1 20 11 20 1 21 11 21 1 @MOLECULE FDBF03966 18 17 0 0 0 SMALL GASTEIGER @ATOM 1 C 13.8740 -2.1440 -0.4130 C.3 1 UNK -0.0518 2 C1 14.4830 -3.4900 -0.8600 C.3 1 UNK 0.0384 3 C2 13.6180 -4.0930 -1.9850 C.3 1 UNK -0.0518 4 C3 15.8980 -3.2370 -1.4130 C.3 1 UNK -0.0518 5 O 13.9820 -5.4930 0.3160 O.2 1 UNK -0.2755 6 C4 14.5710 -4.4240 0.3190 C.2 1 UNK 0.2159 7 N 15.3200 -4.0200 1.3610 N.am 1 UNK -0.3289 8 H 13.8132 -1.4837 -1.2527 H 1 UNK 0.0239 9 H1 14.4931 -1.7054 0.3415 H 1 UNK 0.0239 10 H2 12.8935 -2.3098 -0.0179 H 1 UNK 0.0239 11 H3 13.5740 -3.4090 -2.8066 H 1 UNK 0.0239 12 H4 12.6294 -4.2729 -1.6173 H 1 UNK 0.0239 13 H5 14.0504 -5.0156 -2.3118 H 1 UNK 0.0239 14 H6 15.8402 -2.5739 -2.2508 H 1 UNK 0.0239 15 H7 16.3314 -4.1652 -1.7220 H 1 UNK 0.0239 16 H8 16.5054 -2.7961 -0.6504 H 1 UNK 0.0239 17 H9 15.7811 -3.1508 1.3281 H 1 UNK 0.1449 18 H10 15.4070 -4.5936 2.1564 H 1 UNK 0.1449 @BOND 1 3 2 1 2 4 2 1 3 2 1 1 4 2 6 1 5 5 6 2 6 6 7 am 7 1 8 1 8 1 9 1 9 1 10 1 10 3 11 1 11 3 12 1 12 3 13 1 13 4 14 1 14 4 15 1 15 4 16 1 16 7 17 1 17 7 18 1 @MOLECULE FDBF03967 18 17 0 0 0 SMALL GASTEIGER @ATOM 1 O 11.3580 -2.2500 -1.4980 O.2 1 UNK -0.2795 2 C 11.4810 -2.4490 -0.2990 C.2 1 UNK 0.2000 3 N 12.6600 -2.3790 0.3480 N.am 1 UNK -0.3176 4 C1 14.4830 -3.4900 -0.8600 C.3 1 UNK -0.0311 5 C2 13.6180 -4.0930 -1.9850 C.3 1 UNK -0.0612 6 C3 15.8980 -3.2370 -1.4130 C.3 1 UNK -0.0612 7 C4 13.8740 -2.1440 -0.4130 C.3 1 UNK 0.0137 8 H 10.6370 -2.6831 0.2468 H 1 UNK 0.1251 9 H1 12.6983 -2.4860 1.3259 H 1 UNK 0.1484 10 H2 14.5213 -4.1618 -0.0281 H 1 UNK 0.0311 11 H3 13.5853 -3.4150 -2.8121 H 1 UNK 0.0233 12 H4 12.6257 -4.2600 -1.6213 H 1 UNK 0.0233 13 H5 14.0427 -5.0224 -2.3022 H 1 UNK 0.0233 14 H6 15.8415 -2.5642 -2.2431 H 1 UNK 0.0233 15 H7 16.3267 -4.1636 -1.7334 H 1 UNK 0.0233 16 H8 16.5089 -2.8074 -0.6467 H 1 UNK 0.0233 17 H9 13.6433 -1.5550 -1.2760 H 1 UNK 0.0464 18 H10 14.5797 -1.6249 0.2013 H 1 UNK 0.0464 @BOND 1 5 4 1 2 1 2 2 3 6 4 1 4 4 7 1 5 7 3 1 6 2 3 am 7 2 8 1 8 3 9 1 9 4 10 1 10 5 11 1 11 5 12 1 12 5 13 1 13 6 14 1 14 6 15 1 15 6 16 1 16 7 17 1 17 7 18 1 @MOLECULE FDBF03968 21 20 0 0 0 SMALL GASTEIGER @ATOM 1 O 11.3580 -2.2500 -1.4980 O.2 1 UNK -0.2761 2 C 11.4810 -2.4490 -0.2990 C.2 1 UNK 0.2099 3 N 12.6600 -2.3790 0.3480 N.am 1 UNK -0.3153 4 C1 10.2850 -2.7980 0.5470 C.3 1 UNK 0.0121 5 C2 14.4830 -3.4900 -0.8600 C.3 1 UNK -0.0311 6 C3 13.6180 -4.0930 -1.9850 C.3 1 UNK -0.0612 7 C4 15.8980 -3.2370 -1.4130 C.3 1 UNK -0.0612 8 C5 13.8740 -2.1440 -0.4130 C.3 1 UNK 0.0139 9 H 12.6983 -2.4860 1.3259 H 1 UNK 0.1487 10 H1 9.4093 -2.8252 -0.0673 H 1 UNK 0.0322 11 H2 10.1614 -2.0599 1.3117 H 1 UNK 0.0322 12 H3 10.4345 -3.7569 0.9977 H 1 UNK 0.0322 13 H4 14.5213 -4.1618 -0.0281 H 1 UNK 0.0311 14 H5 13.5853 -3.4150 -2.8121 H 1 UNK 0.0233 15 H6 12.6257 -4.2600 -1.6213 H 1 UNK 0.0233 16 H7 14.0427 -5.0224 -2.3022 H 1 UNK 0.0233 17 H8 15.8415 -2.5642 -2.2431 H 1 UNK 0.0233 18 H9 16.3267 -4.1636 -1.7334 H 1 UNK 0.0233 19 H10 16.5089 -2.8074 -0.6467 H 1 UNK 0.0233 20 H11 13.6433 -1.5550 -1.2760 H 1 UNK 0.0464 21 H12 14.5797 -1.6249 0.2013 H 1 UNK 0.0464 @BOND 1 6 5 1 2 1 2 2 3 7 5 1 4 5 8 1 5 8 3 1 6 2 3 am 7 2 4 1 8 3 9 1 9 4 10 1 10 4 11 1 11 4 12 1 12 5 13 1 13 6 14 1 14 6 15 1 15 6 16 1 16 7 17 1 17 7 18 1 18 7 19 1 19 8 20 1 20 8 21 1 @MOLECULE FDBF03969 26 25 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.7400 -2.1870 0.7910 C.3 1 UNK -0.0620 2 C1 3.8560 -3.3040 -1.2000 C.3 1 UNK -0.0440 3 C2 3.6930 -4.6960 -0.5600 C.3 1 UNK -0.0624 4 C3 2.6610 -3.0100 -2.1260 C.3 1 UNK -0.0624 5 C4 5.2450 -2.4320 0.7360 C.3 1 UNK -0.0098 6 N 6.6530 -0.9450 -0.6240 N.4 1 UNK 0.2185 7 C5 6.5010 -2.3290 -0.1510 C.3 1 UNK -0.0351 8 C6 3.9830 -2.2090 -0.1190 C.3 1 UNK -0.0367 9 H 1.8647 -2.0320 0.1954 H 1 UNK 0.0233 10 H1 2.8327 -1.3930 1.5022 H 1 UNK 0.0233 11 H2 2.6594 -3.1207 1.3073 H 1 UNK 0.0233 12 H3 4.7559 -3.3002 -1.7789 H 1 UNK 0.0298 13 H4 2.7964 -4.7175 0.0236 H 1 UNK 0.0232 14 H5 4.5336 -4.8996 0.0700 H 1 UNK 0.0232 15 H6 3.6358 -5.4377 -1.3291 H 1 UNK 0.0232 16 H7 1.7571 -3.0122 -1.5534 H 1 UNK 0.0232 17 H8 2.6043 -3.7622 -2.8849 H 1 UNK 0.0232 18 H9 2.7913 -2.0513 -2.5830 H 1 UNK 0.0232 19 H10 5.2901 -1.6879 1.5036 H 1 UNK 0.0319 20 H11 5.2042 -3.4050 1.1793 H 1 UNK 0.0319 21 H12 7.4841 -0.8757 -1.2112 H 1 UNK 0.1994 22 H13 6.7495 -0.3207 0.1768 H 1 UNK 0.1994 23 H14 5.8308 -0.6786 -1.1657 H 1 UNK 0.1994 24 H15 7.3633 -2.6087 0.4174 H 1 UNK 0.0813 25 H16 6.4002 -2.9845 -0.9907 H 1 UNK 0.0813 26 H17 4.0615 -1.2663 -0.6191 H 1 UNK 0.0302 @BOND 1 4 2 1 2 2 3 1 3 2 8 1 4 6 7 1 5 7 5 1 6 8 5 1 7 8 1 1 8 1 9 1 9 1 10 1 10 1 11 1 11 2 12 1 12 3 13 1 13 3 14 1 14 3 15 1 15 4 16 1 16 4 17 1 17 4 18 1 18 5 19 1 19 5 20 1 20 6 21 1 21 6 22 1 22 6 23 1 23 7 24 1 24 7 25 1 25 8 26 1 @MOLECULE FDBF03973 21 20 0 0 0 SMALL GASTEIGER @ATOM 1 C 10.4330 -4.2100 1.1570 C.3 1 UNK -0.0359 2 C1 11.5700 -4.2470 2.1950 C.3 1 UNK -0.0620 3 C2 10.6870 -5.2630 0.0610 C.3 1 UNK -0.0620 4 O 11.3580 -2.2500 -1.4980 O.2 1 UNK -0.2757 5 C3 11.4810 -2.4490 -0.2990 C.2 1 UNK 0.2136 6 N 12.6600 -2.3790 0.3480 N.am 1 UNK -0.3291 7 C4 10.2850 -2.7980 0.5470 C.3 1 UNK 0.0348 8 C5 8.9800 -2.7080 -0.2730 C.3 1 UNK -0.0539 9 H 9.5126 -4.4453 1.6494 H 1 UNK 0.0303 10 H1 12.4979 -4.0133 1.7161 H 1 UNK 0.0233 11 H2 11.6275 -5.2245 2.6263 H 1 UNK 0.0233 12 H3 11.3746 -3.5289 2.9638 H 1 UNK 0.0233 13 H4 11.6054 -5.0408 -0.4411 H 1 UNK 0.0233 14 H5 9.8820 -5.2457 -0.6436 H 1 UNK 0.0233 15 H6 10.7501 -6.2337 0.5067 H 1 UNK 0.0233 16 H7 13.4808 -2.1552 -0.1474 H 1 UNK 0.1449 17 H8 12.7011 -2.5516 1.3164 H 1 UNK 0.1449 18 H9 10.2340 -2.0859 1.3440 H 1 UNK 0.0394 19 H10 9.0138 -3.4146 -1.0758 H 1 UNK 0.0237 20 H11 8.8764 -1.7203 -0.6713 H 1 UNK 0.0237 21 H12 8.1453 -2.9267 0.3598 H 1 UNK 0.0237 @BOND 1 4 5 2 2 5 6 am 3 5 7 1 4 8 7 1 5 3 1 1 6 7 1 1 7 1 2 1 8 1 9 1 9 2 10 1 10 2 11 1 11 2 12 1 12 3 13 1 13 3 14 1 14 3 15 1 15 6 16 1 16 6 17 1 17 7 18 1 18 8 19 1 19 8 20 1 20 8 21 1 @MOLECULE FDBF03974 19 18 0 0 0 SMALL GASTEIGER @ATOM 1 O 11.3580 -2.2500 -1.4980 O.2 1 UNK -0.2758 2 C 11.4810 -2.4490 -0.2990 C.2 1 UNK 0.2129 3 N 12.6600 -2.3790 0.3480 N.am 1 UNK -0.3184 4 O1 7.5660 -4.0730 1.1540 O.3 1 UNK -0.3950 5 C1 7.7480 -2.7450 0.6520 C.3 1 UNK 0.0446 6 C2 8.9800 -2.7080 -0.2730 C.3 1 UNK -0.0215 7 C3 10.2850 -2.7980 0.5470 C.3 1 UNK 0.0260 8 C4 13.8740 -2.1440 -0.4130 C.3 1 UNK 0.0001 9 H 12.6983 -2.4860 1.3259 H 1 UNK 0.1484 10 H1 6.7904 -4.0952 1.7361 H 1 UNK 0.2094 11 H2 6.8795 -2.4502 0.1008 H 1 UNK 0.0557 12 H3 7.8972 -2.0723 1.4706 H 1 UNK 0.0557 13 H4 8.9343 -3.5344 -0.9512 H 1 UNK 0.0292 14 H5 8.9767 -1.7833 -0.8114 H 1 UNK 0.0292 15 H6 10.2283 -2.1168 1.3702 H 1 UNK 0.0359 16 H7 10.3978 -3.8026 0.8977 H 1 UNK 0.0359 17 H8 13.6323 -2.0549 -1.4515 H 1 UNK 0.0426 18 H9 14.5473 -2.9636 -0.2725 H 1 UNK 0.0426 19 H10 14.3370 -1.2402 -0.0758 H 1 UNK 0.0426 @BOND 1 1 2 2 2 8 3 1 3 2 3 am 4 2 7 1 5 6 7 1 6 6 5 1 7 5 4 1 8 3 9 1 9 4 10 1 10 5 11 1 11 5 12 1 12 6 13 1 13 6 14 1 14 7 15 1 15 7 16 1 16 8 17 1 17 8 18 1 18 8 19 1 @MOLECULE FDBF03975 24 23 0 0 0 SMALL GASTEIGER @ATOM 1 O 11.3580 -2.2500 -1.4980 O.2 1 UNK -0.2755 2 C 11.4810 -2.4490 -0.2990 C.2 1 UNK 0.2159 3 N 12.6600 -2.3790 0.3480 N.am 1 UNK -0.3181 4 C1 10.4330 -4.2100 1.1570 C.3 1 UNK -0.0359 5 C2 11.5700 -4.2470 2.1950 C.3 1 UNK -0.0620 6 C3 10.6870 -5.2630 0.0610 C.3 1 UNK -0.0620 7 C4 8.9800 -2.7080 -0.2730 C.3 1 UNK -0.0539 8 C5 10.2850 -2.7980 0.5470 C.3 1 UNK 0.0350 9 C6 13.8740 -2.1440 -0.4130 C.3 1 UNK 0.0001 10 H 12.6983 -2.4860 1.3259 H 1 UNK 0.1484 11 H1 9.5126 -4.4453 1.6494 H 1 UNK 0.0303 12 H2 12.4979 -4.0133 1.7161 H 1 UNK 0.0233 13 H3 11.6275 -5.2245 2.6263 H 1 UNK 0.0233 14 H4 11.3746 -3.5289 2.9638 H 1 UNK 0.0233 15 H5 11.6054 -5.0408 -0.4411 H 1 UNK 0.0233 16 H6 9.8820 -5.2457 -0.6436 H 1 UNK 0.0233 17 H7 10.7501 -6.2337 0.5067 H 1 UNK 0.0233 18 H8 8.8879 -1.7270 -0.6903 H 1 UNK 0.0237 19 H9 8.1437 -2.9042 0.3649 H 1 UNK 0.0237 20 H10 9.0040 -3.4304 -1.0619 H 1 UNK 0.0237 21 H11 10.2340 -2.0859 1.3440 H 1 UNK 0.0394 22 H12 13.6323 -2.0549 -1.4515 H 1 UNK 0.0426 23 H13 14.5473 -2.9636 -0.2725 H 1 UNK 0.0426 24 H14 14.3370 -1.2402 -0.0758 H 1 UNK 0.0426 @BOND 1 1 2 2 2 9 3 1 3 2 3 am 4 2 8 1 5 7 8 1 6 6 4 1 7 8 4 1 8 4 5 1 9 3 10 1 10 4 11 1 11 5 12 1 12 5 13 1 13 5 14 1 14 6 15 1 15 6 16 1 16 6 17 1 17 7 18 1 18 7 19 1 19 7 20 1 20 8 21 1 21 9 22 1 22 9 23 1 23 9 24 1 @MOLECULE FDBF03976 24 23 0 0 0 SMALL GASTEIGER @ATOM 1 O 11.3580 -2.2500 -1.4980 O.2 1 UNK -0.2758 2 C 11.4810 -2.4490 -0.2990 C.2 1 UNK 0.2128 3 N 12.6600 -2.3790 0.3480 N.am 1 UNK -0.3151 4 C1 8.9800 -2.7080 -0.2730 C.3 1 UNK -0.0570 5 C2 10.2850 -2.7980 0.5470 C.3 1 UNK 0.0211 6 C3 14.4830 -3.4900 -0.8600 C.3 1 UNK -0.0311 7 C4 13.6180 -4.0930 -1.9850 C.3 1 UNK -0.0612 8 C5 15.8980 -3.2370 -1.4130 C.3 1 UNK -0.0612 9 C6 13.8740 -2.1440 -0.4130 C.3 1 UNK 0.0139 10 H 12.6983 -2.4860 1.3259 H 1 UNK 0.1487 11 H1 8.1484 -2.9604 0.3512 H 1 UNK 0.0234 12 H2 9.0281 -3.3901 -1.0960 H 1 UNK 0.0234 13 H3 8.8590 -1.7112 -0.6425 H 1 UNK 0.0234 14 H4 10.2283 -2.1168 1.3702 H 1 UNK 0.0356 15 H5 10.3978 -3.8026 0.8977 H 1 UNK 0.0356 16 H6 14.5213 -4.1618 -0.0281 H 1 UNK 0.0311 17 H7 13.5853 -3.4150 -2.8121 H 1 UNK 0.0233 18 H8 12.6257 -4.2600 -1.6213 H 1 UNK 0.0233 19 H9 14.0427 -5.0224 -2.3022 H 1 UNK 0.0233 20 H10 15.8415 -2.5642 -2.2431 H 1 UNK 0.0233 21 H11 16.3267 -4.1636 -1.7334 H 1 UNK 0.0233 22 H12 16.5089 -2.8074 -0.6467 H 1 UNK 0.0233 23 H13 13.6433 -1.5550 -1.2760 H 1 UNK 0.0464 24 H14 14.5797 -1.6249 0.2013 H 1 UNK 0.0464 @BOND 1 7 6 1 2 1 2 2 3 8 6 1 4 6 9 1 5 9 3 1 6 2 3 am 7 2 5 1 8 4 5 1 9 3 10 1 10 4 11 1 11 4 12 1 12 4 13 1 13 5 14 1 14 5 15 1 15 6 16 1 16 7 17 1 17 7 18 1 18 7 19 1 19 8 20 1 20 8 21 1 21 8 22 1 22 9 23 1 23 9 24 1 @MOLECULE FDBF03979 27 29 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.4360 0.2830 0.8250 C.ar 1 UNK 0.0456 2 C1 -2.6220 1.3990 0.6180 C.ar 1 UNK 0.0213 3 N -3.4000 2.4940 0.5700 N.ar 1 UNK -0.3468 4 C2 -4.6720 2.1030 0.7460 C.ar 1 UNK 0.1277 5 N1 -4.6930 0.7670 0.9020 N.ar 1 UNK -0.2389 6 C3 -8.2120 3.4380 -2.2720 C.3 1 UNK -0.0453 7 C4 -6.9360 2.6920 -2.7240 C.3 1 UNK -0.0453 8 C5 -6.9850 3.3760 -1.3480 C.3 1 UNK -0.0113 9 C6 -6.9930 2.4350 -0.1350 C.3 1 UNK -0.0202 10 C7 -5.8840 3.0300 0.7550 C.3 1 UNK 0.0841 11 N2 -5.5250 4.2930 0.1150 N.am 1 UNK -0.2934 12 C8 -6.0910 4.6120 -1.1840 C.3 1 UNK 0.0209 13 C9 -4.6400 5.1260 0.7160 C.2 1 UNK 0.2031 14 O -4.1700 4.8690 1.8140 O.2 1 UNK -0.2793 15 H -3.1391 -0.7023 0.9026 H 1 UNK 0.0845 16 H1 -1.5949 1.3851 0.5185 H 1 UNK 0.0823 17 H2 -3.0917 3.4185 0.4305 H 1 UNK 0.1665 18 H3 -9.0957 2.8870 -2.0263 H 1 UNK 0.0271 19 H4 -8.8151 4.2226 -2.6789 H 1 UNK 0.0271 20 H5 -6.3254 3.0988 -3.5028 H 1 UNK 0.0271 21 H6 -6.7193 1.7035 -3.0714 H 1 UNK 0.0271 22 H7 -6.7609 1.4309 -0.4228 H 1 UNK 0.0293 23 H8 -7.9440 2.3739 0.3516 H 1 UNK 0.0293 24 H9 -6.2021 3.1579 1.7686 H 1 UNK 0.0581 25 H10 -6.6568 5.5200 -1.1659 H 1 UNK 0.0470 26 H11 -5.3857 4.7846 -1.9699 H 1 UNK 0.0470 27 H12 -4.3576 5.9949 0.2361 H 1 UNK 0.1253 @BOND 1 7 6 1 2 7 8 1 3 6 8 1 4 8 12 1 5 8 9 1 6 12 11 1 7 9 10 1 8 11 13 am 9 11 10 1 10 3 2 ar 11 3 4 ar 12 2 1 ar 13 13 14 2 14 4 10 1 15 4 5 ar 16 1 5 ar 17 1 15 1 18 2 16 1 19 3 17 1 20 6 18 1 21 6 19 1 22 7 20 1 23 7 21 1 24 9 22 1 25 9 23 1 26 10 24 1 27 12 25 1 28 12 26 1 29 13 27 1 @MOLECULE FDBF03980 33 36 0 0 0 SMALL GASTEIGER @ATOM 1 C 12.0390 9.8160 -1.0200 C.3 1 UNK -0.0464 2 C1 13.4690 9.2260 -1.0520 C.3 1 UNK -0.0339 3 C2 13.1990 7.7180 -1.2100 C.3 1 UNK 0.0268 4 C3 11.9850 7.7220 -2.1510 C.3 1 UNK -0.0293 5 C4 11.1240 8.5850 -1.2160 C.3 1 UNK -0.0136 6 C5 11.1190 7.7480 0.0850 C.3 1 UNK 0.0867 7 N 12.5050 7.3220 0.0050 N.am 1 UNK -0.2907 8 C6 13.0760 6.6510 1.0370 C.2 1 UNK 0.2033 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 -0.0596 11 C8 9.3180 3.1420 -0.4940 C.ar 1 UNK -0.0342 12 C9 9.4710 4.5130 -0.2890 C.ar 1 UNK 0.0892 13 C10 8.3800 5.3400 -0.0430 C.ar 1 UNK 0.0663 14 C11 7.0800 4.8390 0.0110 C.ar 1 UNK -0.0363 15 C12 6.9110 3.4610 -0.1770 C.ar 1 UNK -0.0597 16 N1 8.8440 6.5920 0.1110 N.ar 1 UNK -0.3403 17 C13 10.1840 6.5480 -0.0280 C.ar 1 UNK 0.1291 18 N2 10.5730 5.2830 -0.2770 N.ar 1 UNK -0.2306 19 H 11.8436 10.2898 -0.0807 H 1 UNK 0.0269 20 H1 11.8858 10.5670 -1.7666 H 1 UNK 0.0269 21 H2 14.0274 9.6085 -1.8807 H 1 UNK 0.0283 22 H3 14.0517 9.4685 -0.1880 H 1 UNK 0.0283 23 H4 14.0696 7.1526 -1.4694 H 1 UNK 0.0501 24 H5 12.1836 8.1906 -3.0922 H 1 UNK 0.0286 25 H6 11.5925 6.7803 -2.4736 H 1 UNK 0.0286 26 H7 10.1343 8.8492 -1.5254 H 1 UNK 0.0324 27 H8 10.8016 8.2442 0.9783 H 1 UNK 0.0584 28 H9 14.0732 6.3885 0.9961 H 1 UNK 0.1254 29 H10 7.8624 1.6248 -0.5781 H 1 UNK 0.0618 30 H11 10.1274 2.5302 -0.6825 H 1 UNK 0.0639 31 H12 6.2733 5.4593 0.1828 H 1 UNK 0.0639 32 H13 5.9656 3.0502 -0.1274 H 1 UNK 0.0618 33 H14 8.3037 7.3948 0.2923 H 1 UNK 0.1671 @BOND 1 4 5 1 2 4 3 1 3 5 1 1 4 5 6 1 5 3 2 1 6 3 7 1 7 2 1 1 8 11 10 ar 9 11 12 ar 10 10 15 ar 11 12 18 ar 12 12 13 ar 13 18 17 ar 14 15 14 ar 15 13 14 ar 16 13 16 ar 17 17 6 1 18 17 16 ar 19 7 6 1 20 7 8 am 21 8 9 2 22 1 19 1 23 1 20 1 24 2 21 1 25 2 22 1 26 3 23 1 27 4 24 1 28 4 25 1 29 5 26 1 30 6 27 1 31 8 28 1 32 10 29 1 33 11 30 1 34 14 31 1 35 15 32 1 36 16 33 1 @MOLECULE FDBF03981 21 22 0 0 0 SMALL GASTEIGER @ATOM 1 C -4.1870 6.4060 0.0500 C.3 1 UNK 0.0127 2 C1 -8.2120 3.4380 -2.2720 C.3 1 UNK -0.0416 3 C2 -6.9360 2.6920 -2.7240 C.3 1 UNK -0.0416 4 C3 -6.9850 3.3760 -1.3480 C.3 1 UNK 0.0064 5 C4 -6.9930 2.4350 -0.1350 C.2 1 UNK -0.0622 6 C5 -5.8840 3.0300 0.7550 C.2 1 UNK -0.0041 7 N -5.5250 4.2930 0.1150 N.am 1 UNK -0.2776 8 C6 -6.0910 4.6120 -1.1840 C.3 1 UNK 0.0283 9 C7 -4.6400 5.1260 0.7160 C.2 1 UNK 0.2163 10 O -4.1700 4.8690 1.8140 O.2 1 UNK -0.2756 11 H -4.6728 6.5060 -0.8981 H 1 UNK 0.0323 12 H1 -3.1271 6.3776 -0.0936 H 1 UNK 0.0323 13 H2 -4.4406 7.2400 0.6705 H 1 UNK 0.0323 14 H3 -9.0957 2.8870 -2.0263 H 1 UNK 0.0274 15 H4 -8.8151 4.2226 -2.6789 H 1 UNK 0.0274 16 H5 -6.3254 3.0988 -3.5028 H 1 UNK 0.0274 17 H6 -6.7193 1.7035 -3.0714 H 1 UNK 0.0274 18 H7 -7.5902 1.6118 0.0403 H 1 UNK 0.0591 19 H8 -5.4828 2.6246 1.6151 H 1 UNK 0.0781 20 H9 -6.6568 5.5200 -1.1659 H 1 UNK 0.0477 21 H10 -5.3857 4.7846 -1.9699 H 1 UNK 0.0477 @BOND 1 3 2 1 2 3 4 1 3 2 4 1 4 4 8 1 5 4 5 1 6 8 7 1 7 5 6 2 8 1 9 1 9 7 9 am 10 7 6 1 11 9 10 2 12 1 11 1 13 1 12 1 14 1 13 1 15 2 14 1 16 2 15 1 17 3 16 1 18 3 17 1 19 5 18 1 20 6 19 1 21 8 20 1 22 8 21 1 @MOLECULE FDBF03982 23 24 0 0 0 SMALL GASTEIGER @ATOM 1 C 14.5340 6.2380 1.0570 C.3 1 UNK 0.0124 2 C1 12.0390 9.8160 -1.0200 C.3 1 UNK -0.0470 3 C2 13.4690 9.2260 -1.0520 C.3 1 UNK -0.0340 4 C3 13.1990 7.7180 -1.2100 C.3 1 UNK 0.0263 5 C4 11.9850 7.7220 -2.1510 C.3 1 UNK -0.0300 6 C5 11.1240 8.5850 -1.2160 C.3 1 UNK -0.0235 7 C6 11.1190 7.7480 0.0850 C.3 1 UNK 0.0178 8 N 12.5050 7.3220 0.0050 N.am 1 UNK -0.2984 9 C7 13.0760 6.6510 1.0370 C.2 1 UNK 0.2127 10 O 12.4040 6.3590 2.0150 O.2 1 UNK -0.2759 11 H 15.0059 6.5511 0.1491 H 1 UNK 0.0323 12 H1 14.6021 5.1739 1.1458 H 1 UNK 0.0323 13 H2 15.0235 6.6975 1.8902 H 1 UNK 0.0323 14 H3 11.8436 10.2898 -0.0807 H 1 UNK 0.0269 15 H4 11.8858 10.5670 -1.7666 H 1 UNK 0.0269 16 H5 14.0274 9.6085 -1.8807 H 1 UNK 0.0283 17 H6 14.0517 9.4685 -0.1880 H 1 UNK 0.0283 18 H7 14.0696 7.1526 -1.4694 H 1 UNK 0.0500 19 H8 12.1836 8.1906 -3.0922 H 1 UNK 0.0286 20 H9 11.5925 6.7803 -2.4736 H 1 UNK 0.0286 21 H10 10.1343 8.8492 -1.5254 H 1 UNK 0.0316 22 H11 10.4327 6.9280 0.0451 H 1 UNK 0.0467 23 H12 10.8151 8.2463 0.9818 H 1 UNK 0.0467 @BOND 1 5 6 1 2 5 4 1 3 6 2 1 4 6 7 1 5 4 3 1 6 4 8 1 7 3 2 1 8 8 7 1 9 8 9 am 10 9 1 1 11 9 10 2 12 1 11 1 13 1 12 1 14 1 13 1 15 2 14 1 16 2 15 1 17 3 16 1 18 3 17 1 19 4 18 1 20 5 19 1 21 5 20 1 22 6 21 1 23 7 22 1 24 7 23 1 @MOLECULE FDBF03983 30 32 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.4360 0.2830 0.8250 C.ar 1 UNK 0.0456 2 C1 -2.6220 1.3990 0.6180 C.ar 1 UNK 0.0213 3 N -3.4000 2.4940 0.5700 N.ar 1 UNK -0.3468 4 C2 -4.6720 2.1030 0.7460 C.ar 1 UNK 0.1277 5 N1 -4.6930 0.7670 0.9020 N.ar 1 UNK -0.2389 6 C3 -4.1870 6.4060 0.0500 C.3 1 UNK 0.0124 7 C4 -8.2120 3.4380 -2.2720 C.3 1 UNK -0.0453 8 C5 -6.9360 2.6920 -2.7240 C.3 1 UNK -0.0453 9 C6 -6.9850 3.3760 -1.3480 C.3 1 UNK -0.0113 10 C7 -6.9930 2.4350 -0.1350 C.3 1 UNK -0.0201 11 C8 -5.8840 3.0300 0.7550 C.3 1 UNK 0.0843 12 N2 -5.5250 4.2930 0.1150 N.am 1 UNK -0.2911 13 C9 -6.0910 4.6120 -1.1840 C.3 1 UNK 0.0211 14 C10 -4.6400 5.1260 0.7160 C.2 1 UNK 0.2131 15 O -4.1700 4.8690 1.8140 O.2 1 UNK -0.2759 16 H -3.1391 -0.7023 0.9026 H 1 UNK 0.0845 17 H1 -1.5949 1.3851 0.5185 H 1 UNK 0.0823 18 H2 -3.0917 3.4185 0.4305 H 1 UNK 0.1665 19 H3 -4.6728 6.5060 -0.8981 H 1 UNK 0.0323 20 H4 -3.1271 6.3776 -0.0936 H 1 UNK 0.0323 21 H5 -4.4406 7.2400 0.6705 H 1 UNK 0.0323 22 H6 -9.0957 2.8870 -2.0263 H 1 UNK 0.0271 23 H7 -8.8151 4.2226 -2.6789 H 1 UNK 0.0271 24 H8 -6.3254 3.0988 -3.5028 H 1 UNK 0.0271 25 H9 -6.7193 1.7035 -3.0714 H 1 UNK 0.0271 26 H10 -6.7609 1.4309 -0.4228 H 1 UNK 0.0293 27 H11 -7.9440 2.3739 0.3516 H 1 UNK 0.0293 28 H12 -6.2021 3.1579 1.7686 H 1 UNK 0.0581 29 H13 -6.6568 5.5200 -1.1659 H 1 UNK 0.0470 30 H14 -5.3857 4.7846 -1.9699 H 1 UNK 0.0470 @BOND 1 8 7 1 2 8 9 1 3 7 9 1 4 9 13 1 5 9 10 1 6 13 12 1 7 10 11 1 8 6 14 1 9 12 14 am 10 12 11 1 11 3 2 ar 12 3 4 ar 13 2 1 ar 14 14 15 2 15 4 11 1 16 4 5 ar 17 1 5 ar 18 1 16 1 19 2 17 1 20 3 18 1 21 6 19 1 22 6 20 1 23 6 21 1 24 7 22 1 25 7 23 1 26 8 24 1 27 8 25 1 28 10 26 1 29 10 27 1 30 11 28 1 31 13 29 1 32 13 30 1 @MOLECULE FDBF03984 30 31 0 0 0 SMALL GASTEIGER @ATOM 1 C -6.5920 7.2900 -0.0690 C.3 1 UNK -0.0622 2 C1 -5.1540 7.5600 0.4130 C.3 1 UNK -0.0385 3 C2 -5.1540 7.8210 1.9320 C.3 1 UNK -0.0622 4 C3 -4.1870 6.4060 0.0500 C.3 1 UNK 0.0268 5 C4 -8.2120 3.4380 -2.2720 C.3 1 UNK -0.0416 6 C5 -6.9360 2.6920 -2.7240 C.3 1 UNK -0.0416 7 C6 -6.9850 3.3760 -1.3480 C.3 1 UNK 0.0064 8 C7 -6.9930 2.4350 -0.1350 C.2 1 UNK -0.0622 9 C8 -5.8840 3.0300 0.7550 C.2 1 UNK -0.0041 10 N -5.5250 4.2930 0.1150 N.am 1 UNK -0.2774 11 C9 -6.0910 4.6120 -1.1840 C.3 1 UNK 0.0283 12 C10 -4.6400 5.1260 0.7160 C.2 1 UNK 0.2196 13 O -4.1700 4.8690 1.8140 O.2 1 UNK -0.2753 14 H -6.5867 7.1095 -1.1236 H 1 UNK 0.0232 15 H1 -7.2052 8.1405 0.1442 H 1 UNK 0.0232 16 H2 -6.9829 6.4325 0.4377 H 1 UNK 0.0232 17 H3 -4.7956 8.4308 -0.0951 H 1 UNK 0.0300 18 H4 -5.5120 6.9519 2.4432 H 1 UNK 0.0232 19 H5 -5.7918 8.6517 2.1512 H 1 UNK 0.0232 20 H6 -4.1582 8.0407 2.2562 H 1 UNK 0.0232 21 H7 -3.2009 6.6507 0.3855 H 1 UNK 0.0361 22 H8 -4.1845 6.2691 -1.0112 H 1 UNK 0.0361 23 H9 -9.0957 2.8870 -2.0263 H 1 UNK 0.0274 24 H10 -8.8151 4.2226 -2.6789 H 1 UNK 0.0274 25 H11 -6.3254 3.0988 -3.5028 H 1 UNK 0.0274 26 H12 -6.7193 1.7035 -3.0714 H 1 UNK 0.0274 27 H13 -7.5902 1.6118 0.0403 H 1 UNK 0.0591 28 H14 -5.4828 2.6246 1.6151 H 1 UNK 0.0781 29 H15 -6.6568 5.5200 -1.1659 H 1 UNK 0.0477 30 H16 -5.3857 4.7846 -1.9699 H 1 UNK 0.0477 @BOND 1 6 5 1 2 6 7 1 3 5 7 1 4 7 11 1 5 7 8 1 6 11 10 1 7 8 9 2 8 1 2 1 9 4 2 1 10 4 12 1 11 10 12 am 12 10 9 1 13 2 3 1 14 12 13 2 15 1 14 1 16 1 15 1 17 1 16 1 18 2 17 1 19 3 18 1 20 3 19 1 21 3 20 1 22 4 21 1 23 4 22 1 24 5 23 1 25 5 24 1 26 6 25 1 27 6 26 1 28 8 27 1 29 9 28 1 30 11 29 1 31 11 30 1 @MOLECULE FDBF03985 25 26 0 0 0 SMALL GASTEIGER @ATOM 1 C -4.1870 6.4060 0.0500 C.3 1 UNK 0.0884 2 C1 -2.2830 7.6710 -0.0490 C.2 1 UNK 0.2003 3 O -2.8110 8.3550 -0.9570 O.2 1 UNK -0.2795 4 N -2.8480 6.6880 0.5410 N.am 1 UNK -0.3093 5 C2 -8.2120 3.4380 -2.2720 C.3 1 UNK -0.0416 6 C3 -6.9360 2.6920 -2.7240 C.3 1 UNK -0.0416 7 C4 -6.9850 3.3760 -1.3480 C.3 1 UNK 0.0064 8 C5 -6.9930 2.4350 -0.1350 C.2 1 UNK -0.0622 9 C6 -5.8840 3.0300 0.7550 C.2 1 UNK -0.0040 10 N1 -5.5250 4.2930 0.1150 N.am 1 UNK -0.2761 11 C7 -6.0910 4.6120 -1.1840 C.3 1 UNK 0.0284 12 C8 -4.6400 5.1260 0.7160 C.2 1 UNK 0.2365 13 O1 -4.1700 4.8690 1.8140 O.2 1 UNK -0.2735 14 H -4.1704 6.2817 -1.0126 H 1 UNK 0.0558 15 H1 -4.8545 7.2114 0.2753 H 1 UNK 0.0558 16 H2 -1.3247 7.9190 0.2427 H 1 UNK 0.1251 17 H3 -2.4174 6.1709 1.2596 H 1 UNK 0.1489 18 H4 -9.0957 2.8870 -2.0263 H 1 UNK 0.0274 19 H5 -8.8151 4.2226 -2.6789 H 1 UNK 0.0274 20 H6 -6.3254 3.0988 -3.5028 H 1 UNK 0.0274 21 H7 -6.7193 1.7035 -3.0714 H 1 UNK 0.0274 22 H8 -7.5902 1.6118 0.0403 H 1 UNK 0.0591 23 H9 -5.4828 2.6246 1.6151 H 1 UNK 0.0781 24 H10 -6.6568 5.5200 -1.1659 H 1 UNK 0.0477 25 H11 -5.3857 4.7846 -1.9699 H 1 UNK 0.0477 @BOND 1 6 5 1 2 6 7 1 3 5 7 1 4 7 11 1 5 7 8 1 6 11 10 1 7 3 2 2 8 8 9 2 9 2 4 am 10 1 4 1 11 1 12 1 12 10 12 am 13 10 9 1 14 12 13 2 15 1 14 1 16 1 15 1 17 2 16 1 18 4 17 1 19 5 18 1 20 5 19 1 21 6 20 1 22 6 21 1 23 8 22 1 24 9 23 1 25 11 24 1 26 11 25 1 @MOLECULE FDBF03986 32 33 0 0 0 SMALL GASTEIGER @ATOM 1 C 14.8800 8.6230 1.9710 C.3 1 UNK -0.0622 2 C1 15.4890 7.4560 1.1690 C.3 1 UNK -0.0385 3 C2 16.0620 7.9470 -0.1740 C.3 1 UNK -0.0622 4 C3 14.5340 6.2380 1.0570 C.3 1 UNK 0.0265 5 C4 12.0390 9.8160 -1.0200 C.3 1 UNK -0.0470 6 C5 13.4690 9.2260 -1.0520 C.3 1 UNK -0.0340 7 C6 13.1990 7.7180 -1.2100 C.3 1 UNK 0.0263 8 C7 11.9850 7.7220 -2.1510 C.3 1 UNK -0.0300 9 C8 11.1240 8.5850 -1.2160 C.3 1 UNK -0.0235 10 C9 11.1190 7.7480 0.0850 C.3 1 UNK 0.0178 11 N 12.5050 7.3220 0.0050 N.am 1 UNK -0.2981 12 C10 13.0760 6.6510 1.0370 C.2 1 UNK 0.2161 13 O 12.4040 6.3590 2.0150 O.2 1 UNK -0.2756 14 H 15.5810 9.4302 2.0142 H 1 UNK 0.0232 15 H1 14.6535 8.2938 2.9636 H 1 UNK 0.0232 16 H2 13.9827 8.9551 1.4919 H 1 UNK 0.0232 17 H3 16.3225 7.0762 1.7221 H 1 UNK 0.0300 18 H4 15.2706 8.3414 -0.7766 H 1 UNK 0.0232 19 H5 16.5253 7.1287 -0.6846 H 1 UNK 0.0232 20 H6 16.7881 8.7119 0.0064 H 1 UNK 0.0232 21 H7 14.7545 5.7097 0.1530 H 1 UNK 0.0361 22 H8 14.6879 5.6208 1.9174 H 1 UNK 0.0361 23 H9 11.8436 10.2898 -0.0807 H 1 UNK 0.0269 24 H10 11.8858 10.5670 -1.7666 H 1 UNK 0.0269 25 H11 14.0274 9.6085 -1.8807 H 1 UNK 0.0283 26 H12 14.0517 9.4685 -0.1880 H 1 UNK 0.0283 27 H13 14.0696 7.1526 -1.4694 H 1 UNK 0.0500 28 H14 12.1836 8.1906 -3.0922 H 1 UNK 0.0286 29 H15 11.5925 6.7803 -2.4736 H 1 UNK 0.0286 30 H16 10.1343 8.8492 -1.5254 H 1 UNK 0.0316 31 H17 10.4327 6.9280 0.0451 H 1 UNK 0.0467 32 H18 10.8151 8.2463 0.9818 H 1 UNK 0.0467 @BOND 1 8 9 1 2 8 7 1 3 9 5 1 4 9 10 1 5 7 6 1 6 7 11 1 7 6 5 1 8 3 2 1 9 11 10 1 10 11 12 am 11 12 4 1 12 12 13 2 13 4 2 1 14 2 1 1 15 1 14 1 16 1 15 1 17 1 16 1 18 2 17 1 19 3 18 1 20 3 19 1 21 3 20 1 22 4 21 1 23 4 22 1 24 5 23 1 25 5 24 1 26 6 25 1 27 6 26 1 28 7 27 1 29 8 28 1 30 8 29 1 31 9 30 1 32 10 31 1 33 10 32 1 @MOLECULE FDBF03987 27 28 0 0 0 SMALL GASTEIGER @ATOM 1 C 15.9610 4.8550 -0.0760 C.2 1 UNK 0.2003 2 O 16.8240 5.0480 0.8130 O.2 1 UNK -0.2795 3 N 14.7920 5.3720 -0.0800 N.am 1 UNK -0.3093 4 C1 14.5340 6.2380 1.0570 C.3 1 UNK 0.0881 5 C2 12.0390 9.8160 -1.0200 C.3 1 UNK -0.0470 6 C3 13.4690 9.2260 -1.0520 C.3 1 UNK -0.0340 7 C4 13.1990 7.7180 -1.2100 C.3 1 UNK 0.0264 8 C5 11.9850 7.7220 -2.1510 C.3 1 UNK -0.0300 9 C6 11.1240 8.5850 -1.2160 C.3 1 UNK -0.0235 10 C7 11.1190 7.7480 0.0850 C.3 1 UNK 0.0179 11 N1 12.5050 7.3220 0.0050 N.am 1 UNK -0.2969 12 C8 13.0760 6.6510 1.0370 C.2 1 UNK 0.2330 13 O1 12.4040 6.3590 2.0150 O.2 1 UNK -0.2739 14 H 16.2127 4.2341 -0.8609 H 1 UNK 0.1251 15 H1 14.1291 5.1994 -0.7871 H 1 UNK 0.1489 16 H2 15.1547 7.1074 0.9948 H 1 UNK 0.0558 17 H3 14.7515 5.7177 1.9664 H 1 UNK 0.0558 18 H4 11.8436 10.2898 -0.0807 H 1 UNK 0.0269 19 H5 11.8858 10.5670 -1.7666 H 1 UNK 0.0269 20 H6 14.0274 9.6085 -1.8807 H 1 UNK 0.0283 21 H7 14.0517 9.4685 -0.1880 H 1 UNK 0.0283 22 H8 14.0696 7.1526 -1.4694 H 1 UNK 0.0500 23 H9 12.1836 8.1906 -3.0922 H 1 UNK 0.0286 24 H10 11.5925 6.7803 -2.4736 H 1 UNK 0.0286 25 H11 10.1343 8.8492 -1.5254 H 1 UNK 0.0316 26 H12 10.4327 6.9280 0.0451 H 1 UNK 0.0467 27 H13 10.8151 8.2463 0.9818 H 1 UNK 0.0467 @BOND 1 8 9 1 2 8 7 1 3 9 5 1 4 9 10 1 5 7 6 1 6 7 11 1 7 6 5 1 8 3 1 am 9 3 4 1 10 1 2 2 11 11 10 1 12 11 12 am 13 12 4 1 14 12 13 2 15 1 14 1 16 3 15 1 17 4 16 1 18 4 17 1 19 5 18 1 20 5 19 1 21 6 20 1 22 6 21 1 23 7 22 1 24 8 23 1 25 8 24 1 26 9 25 1 27 10 26 1 28 10 27 1 @MOLECULE FDBF03988 36 39 0 0 0 SMALL GASTEIGER @ATOM 1 C 14.5340 6.2380 1.0570 C.3 1 UNK 0.0124 2 C1 12.0390 9.8160 -1.0200 C.3 1 UNK -0.0464 3 C2 13.4690 9.2260 -1.0520 C.3 1 UNK -0.0339 4 C3 13.1990 7.7180 -1.2100 C.3 1 UNK 0.0271 5 C4 11.9850 7.7220 -2.1510 C.3 1 UNK -0.0293 6 C5 11.1240 8.5850 -1.2160 C.3 1 UNK -0.0136 7 C6 11.1190 7.7480 0.0850 C.3 1 UNK 0.0869 8 N 12.5050 7.3220 0.0050 N.am 1 UNK -0.2883 9 C7 13.0760 6.6510 1.0370 C.2 1 UNK 0.2133 10 O 12.4040 6.3590 2.0150 O.2 1 UNK -0.2759 11 C8 8.0150 2.6350 -0.4320 C.ar 1 UNK -0.0596 12 C9 9.3180 3.1420 -0.4940 C.ar 1 UNK -0.0342 13 C10 9.4710 4.5130 -0.2890 C.ar 1 UNK 0.0892 14 C11 8.3800 5.3400 -0.0430 C.ar 1 UNK 0.0663 15 C12 7.0800 4.8390 0.0110 C.ar 1 UNK -0.0363 16 C13 6.9110 3.4610 -0.1770 C.ar 1 UNK -0.0597 17 N1 8.8440 6.5920 0.1110 N.ar 1 UNK -0.3403 18 C14 10.1840 6.5480 -0.0280 C.ar 1 UNK 0.1291 19 N2 10.5730 5.2830 -0.2770 N.ar 1 UNK -0.2306 20 H 15.0059 6.5511 0.1491 H 1 UNK 0.0323 21 H1 14.6021 5.1739 1.1458 H 1 UNK 0.0323 22 H2 15.0235 6.6975 1.8902 H 1 UNK 0.0323 23 H3 11.8436 10.2898 -0.0807 H 1 UNK 0.0269 24 H4 11.8858 10.5670 -1.7666 H 1 UNK 0.0269 25 H5 14.0274 9.6085 -1.8807 H 1 UNK 0.0283 26 H6 14.0517 9.4685 -0.1880 H 1 UNK 0.0283 27 H7 14.0696 7.1526 -1.4694 H 1 UNK 0.0501 28 H8 12.1836 8.1906 -3.0922 H 1 UNK 0.0286 29 H9 11.5925 6.7803 -2.4736 H 1 UNK 0.0286 30 H10 10.1343 8.8492 -1.5254 H 1 UNK 0.0324 31 H11 10.8016 8.2442 0.9783 H 1 UNK 0.0584 32 H12 7.8624 1.6248 -0.5781 H 1 UNK 0.0618 33 H13 10.1274 2.5302 -0.6825 H 1 UNK 0.0639 34 H14 6.2733 5.4593 0.1828 H 1 UNK 0.0639 35 H15 5.9656 3.0502 -0.1274 H 1 UNK 0.0618 36 H16 8.3037 7.3948 0.2923 H 1 UNK 0.1671 @BOND 1 5 6 1 2 5 4 1 3 6 2 1 4 6 7 1 5 4 3 1 6 4 8 1 7 3 2 1 8 12 11 ar 9 12 13 ar 10 11 16 ar 11 13 19 ar 12 13 14 ar 13 19 18 ar 14 16 15 ar 15 14 15 ar 16 14 17 ar 17 18 7 1 18 18 17 ar 19 8 7 1 20 8 9 am 21 9 1 1 22 9 10 2 23 1 20 1 24 1 21 1 25 1 22 1 26 2 23 1 27 2 24 1 28 3 25 1 29 3 26 1 30 4 27 1 31 5 28 1 32 5 29 1 33 6 30 1 34 7 31 1 35 11 32 1 36 12 33 1 37 15 34 1 38 16 35 1 39 17 36 1 @MOLECULE FDBF03989 22 21 0 0 0 SMALL GASTEIGER @ATOM 1 C -6.5920 7.2900 -0.0690 C.3 1 UNK -0.0612 2 C1 -5.1540 7.5600 0.4130 C.3 1 UNK -0.0310 3 C2 -5.1540 7.8210 1.9320 C.3 1 UNK -0.0612 4 C3 -4.1870 6.4060 0.0500 C.3 1 UNK 0.0170 5 C4 0.1390 7.1450 0.2440 C.3 1 UNK 0.0833 6 O -0.9870 8.0040 0.3480 O.3 1 UNK -0.4537 7 C5 -2.2830 7.6710 -0.0490 C.2 1 UNK 0.4000 8 O1 -2.8110 8.3550 -0.9570 O.2 1 UNK -0.2265 9 N -2.8480 6.6880 0.5410 N.am 1 UNK -0.2809 10 H -6.5867 7.1095 -1.1236 H 1 UNK 0.0233 11 H1 -7.2052 8.1405 0.1442 H 1 UNK 0.0233 12 H2 -6.9829 6.4325 0.4377 H 1 UNK 0.0233 13 H3 -4.7956 8.4308 -0.0951 H 1 UNK 0.0311 14 H4 -5.5120 6.9519 2.4432 H 1 UNK 0.0233 15 H5 -5.7918 8.6517 2.1512 H 1 UNK 0.0233 16 H6 -4.1582 8.0407 2.2562 H 1 UNK 0.0233 17 H7 -4.1555 6.2949 -1.0137 H 1 UNK 0.0465 18 H8 -4.5391 5.5042 0.5057 H 1 UNK 0.0465 19 H9 1.0064 7.6470 0.6188 H 1 UNK 0.0661 20 H10 0.2940 6.8828 -0.7817 H 1 UNK 0.0661 21 H11 -0.0350 6.2580 0.8165 H 1 UNK 0.0661 22 H12 -2.4174 6.1709 1.2596 H 1 UNK 0.1520 @BOND 1 8 7 2 2 1 2 1 3 7 6 1 4 7 9 am 5 4 2 1 6 4 9 1 7 5 6 1 8 2 3 1 9 1 10 1 10 1 11 1 11 1 12 1 12 2 13 1 13 3 14 1 14 3 15 1 15 3 16 1 16 4 17 1 17 4 18 1 18 5 19 1 19 5 20 1 20 5 21 1 21 9 22 1 @MOLECULE FDBF03990 20 21 0 0 0 SMALL GASTEIGER @ATOM 1 C 12.0390 9.8160 -1.0200 C.3 1 UNK -0.0470 2 C1 13.4690 9.2260 -1.0520 C.3 1 UNK -0.0340 3 C2 13.1990 7.7180 -1.2100 C.3 1 UNK 0.0261 4 C3 11.9850 7.7220 -2.1510 C.3 1 UNK -0.0300 5 C4 11.1240 8.5850 -1.2160 C.3 1 UNK -0.0235 6 C5 11.1190 7.7480 0.0850 C.3 1 UNK 0.0176 7 N 12.5050 7.3220 0.0050 N.am 1 UNK -0.3007 8 C6 13.0760 6.6510 1.0370 C.2 1 UNK 0.2027 9 O 12.4040 6.3590 2.0150 O.2 1 UNK -0.2793 10 H 11.9010 10.5227 -1.8115 H 1 UNK 0.0269 11 H1 11.8310 10.3444 -0.1132 H 1 UNK 0.0269 12 H2 13.9937 9.4324 -0.1426 H 1 UNK 0.0283 13 H3 14.0836 9.6345 -1.8268 H 1 UNK 0.0283 14 H4 14.0696 7.1526 -1.4694 H 1 UNK 0.0500 15 H5 11.5779 6.7465 -2.3170 H 1 UNK 0.0286 16 H6 12.1271 8.0550 -3.1579 H 1 UNK 0.0286 17 H7 10.1343 8.8492 -1.5254 H 1 UNK 0.0316 18 H8 10.4327 6.9280 0.0451 H 1 UNK 0.0467 19 H9 10.8151 8.2463 0.9818 H 1 UNK 0.0467 20 H10 14.0732 6.3885 0.9961 H 1 UNK 0.1253 @BOND 1 1 2 1 2 1 5 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 9 2 11 1 10 1 12 1 11 1 13 2 12 1 14 2 13 1 15 3 14 1 16 4 15 1 17 4 16 1 18 5 17 1 19 6 18 1 20 6 19 1 21 8 20 1 @MOLECULE FDBF03991 18 19 0 0 0 SMALL GASTEIGER @ATOM 1 C -8.2120 3.4380 -2.2720 C.3 1 UNK -0.0416 2 C1 -6.9360 2.6920 -2.7240 C.3 1 UNK -0.0416 3 C2 -6.9850 3.3760 -1.3480 C.3 1 UNK 0.0064 4 C3 -6.9930 2.4350 -0.1350 C.2 1 UNK -0.0622 5 C4 -5.8840 3.0300 0.7550 C.2 1 UNK -0.0043 6 N -5.5250 4.2930 0.1150 N.am 1 UNK -0.2800 7 C5 -6.0910 4.6120 -1.1840 C.3 1 UNK 0.0281 8 C6 -4.6400 5.1260 0.7160 C.2 1 UNK 0.2063 9 O -4.1700 4.8690 1.8140 O.2 1 UNK -0.2790 10 H -9.0957 2.8870 -2.0263 H 1 UNK 0.0274 11 H1 -8.8151 4.2226 -2.6789 H 1 UNK 0.0274 12 H2 -6.3254 3.0988 -3.5028 H 1 UNK 0.0274 13 H3 -6.7193 1.7035 -3.0714 H 1 UNK 0.0274 14 H4 -7.5902 1.6118 0.0403 H 1 UNK 0.0591 15 H5 -5.4828 2.6246 1.6151 H 1 UNK 0.0781 16 H6 -6.6568 5.5200 -1.1659 H 1 UNK 0.0477 17 H7 -5.3857 4.7846 -1.9699 H 1 UNK 0.0477 18 H8 -4.3576 5.9949 0.2361 H 1 UNK 0.1257 @BOND 1 1 2 1 2 1 3 1 3 2 3 1 4 3 4 1 5 3 7 1 6 4 5 2 7 5 6 1 8 6 7 1 9 6 8 am 10 8 9 2 11 1 10 1 12 1 11 1 13 2 12 1 14 2 13 1 15 4 14 1 16 5 15 1 17 7 16 1 18 7 17 1 19 8 18 1 @MOLECULE FDBF03992 29 31 0 0 0 SMALL GASTEIGER @ATOM 1 O -2.2850 -2.0870 0.2790 O.2 1 UNK -0.2677 2 C -1.9210 -0.9190 0.1410 C.ar 1 UNK 0.2515 3 N -0.6080 -0.5140 -0.1630 N.ar 1 UNK -0.3115 4 C1 0.3740 -1.5790 -0.4080 C.3 1 UNK 0.0340 5 C2 1.8340 -1.1480 -0.6110 C.3 1 UNK 0.0179 6 C3 1.8570 0.1290 -1.4410 C.3 1 UNK -0.0307 7 C4 1.1720 1.2110 -0.6100 C.3 1 UNK 0.0400 8 C5 1.9490 1.4170 0.7080 C.3 1 UNK -0.0253 9 N1 2.0330 0.1880 1.5020 N.4 1 UNK 0.2277 10 C6 2.5750 -0.9240 0.7210 C.3 1 UNK -0.0291 11 C7 -0.2700 0.8350 -0.3220 C.ar 1 UNK 0.0302 12 C8 -1.2120 1.7860 -0.2000 C.ar 1 UNK -0.0416 13 C9 -2.5690 1.4390 0.1140 C.ar 1 UNK -0.0550 14 C10 -2.9300 0.1660 0.2910 C.ar 1 UNK 0.0030 15 H 0.0673 -2.1046 -1.2881 H 1 UNK 0.0497 16 H1 0.3790 -2.1638 0.4880 H 1 UNK 0.0497 17 H2 2.3452 -1.9387 -1.1192 H 1 UNK 0.0370 18 H3 1.3282 -0.0195 -2.3593 H 1 UNK 0.0278 19 H4 2.8606 0.4102 -1.6830 H 1 UNK 0.0278 20 H5 1.1698 2.1259 -1.1648 H 1 UNK 0.0416 21 H6 1.4520 2.1673 1.2868 H 1 UNK 0.0820 22 H7 2.9460 1.7136 0.4573 H 1 UNK 0.0820 23 H8 1.0985 -0.0605 1.8266 H 1 UNK 0.2014 24 H9 2.6593 0.3595 2.2886 H 1 UNK 0.2014 25 H10 3.6036 -0.7204 0.5079 H 1 UNK 0.0817 26 H11 2.4538 -1.8120 1.3055 H 1 UNK 0.0817 27 H12 -0.9567 2.7770 -0.3336 H 1 UNK 0.0635 28 H13 -3.2764 2.1850 0.2043 H 1 UNK 0.0620 29 H14 -3.9065 -0.0658 0.5313 H 1 UNK 0.0672 @BOND 1 1 2 2 2 2 3 ar 3 2 14 ar 4 3 4 1 5 3 11 ar 6 4 5 1 7 5 6 1 8 5 10 1 9 6 7 1 10 7 8 1 11 7 11 1 12 8 9 1 13 9 10 1 14 11 12 ar 15 12 13 ar 16 13 14 ar 17 4 15 1 18 4 16 1 19 5 17 1 20 6 18 1 21 6 19 1 22 7 20 1 23 8 21 1 24 8 22 1 25 9 23 1 26 9 24 1 27 10 25 1 28 10 26 1 29 12 27 1 30 13 28 1 31 14 29 1 @MOLECULE FDBF03993 39 41 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.3900 -0.9210 -0.3830 C.2 1 UNK -0.0873 2 C1 -1.2520 -0.4670 -1.3050 C.2 1 UNK -0.1023 3 O 1.6700 -4.6450 1.0010 O.3 1 UNK -0.4611 4 C2 0.9300 -3.4070 0.9570 C.3 1 UNK 0.1044 5 C3 1.2150 -2.8590 -0.4420 C.3 1 UNK 0.0153 6 C4 1.0100 -1.3520 -0.7030 C.3 1 UNK -0.0131 7 C5 2.0820 -0.4640 -0.0210 C.3 1 UNK -0.0315 8 C6 3.4970 -0.9320 -0.4320 C.3 1 UNK -0.0369 9 C7 3.7160 -2.3990 -0.0590 C.3 1 UNK -0.0366 10 C8 2.6550 -3.3160 -0.6630 C.3 1 UNK 0.0634 11 C9 2.6720 -4.6280 0.0720 C.2 1 UNK 0.3109 12 O1 3.4810 -5.5280 -0.0930 O.2 1 UNK -0.2505 13 C10 4.5840 -0.0560 0.2070 C.3 1 UNK -0.0499 14 C11 4.3930 1.4230 -0.1350 C.3 1 UNK -0.0528 15 C12 2.9950 1.8970 0.2590 C.3 1 UNK -0.0528 16 C13 1.9060 1.0290 -0.3680 C.3 1 UNK -0.0494 17 C14 -0.5270 -3.7460 1.2360 C.3 1 UNK -0.0274 18 H -0.7069 -0.9765 0.5976 H 1 UNK 0.0569 19 H1 -0.9628 -0.4006 -2.2934 H 1 UNK 0.0532 20 H2 -2.2044 -0.1841 -1.0259 H 1 UNK 0.0532 21 H3 1.1959 -2.6632 1.6788 H 1 UNK 0.0734 22 H4 0.4918 -3.2287 -1.1386 H 1 UNK 0.0350 23 H5 1.1496 -1.2035 -1.7534 H 1 UNK 0.0350 24 H6 1.9574 -0.5687 1.0366 H 1 UNK 0.0309 25 H7 3.5706 -0.8334 -1.4949 H 1 UNK 0.0304 26 H8 4.6777 -2.7045 -0.4150 H 1 UNK 0.0276 27 H9 3.6495 -2.4790 1.0059 H 1 UNK 0.0276 28 H10 2.8950 -3.3439 -1.7054 H 1 UNK 0.0418 29 H11 5.5407 -0.3740 -0.1515 H 1 UNK 0.0268 30 H12 4.5172 -0.1638 1.2695 H 1 UNK 0.0268 31 H13 4.5253 1.5591 -1.1880 H 1 UNK 0.0265 32 H14 5.1145 1.9959 0.4092 H 1 UNK 0.0265 33 H15 2.9019 1.8544 1.3241 H 1 UNK 0.0265 34 H16 2.8697 2.8981 -0.0974 H 1 UNK 0.0265 35 H17 0.9534 1.3569 -0.0077 H 1 UNK 0.0268 36 H18 1.9751 1.1305 -1.4309 H 1 UNK 0.0268 37 H19 -0.8589 -4.4908 0.5432 H 1 UNK 0.0265 38 H20 -1.1252 -2.8656 1.1270 H 1 UNK 0.0265 39 H21 -0.6214 -4.1200 2.2341 H 1 UNK 0.0265 @BOND 1 2 1 2 2 6 5 1 3 6 1 1 4 6 7 1 5 10 5 1 6 10 9 1 7 10 11 1 8 5 4 1 9 8 9 1 10 8 7 1 11 8 13 1 12 16 7 1 13 16 15 1 14 14 13 1 15 14 15 1 16 12 11 2 17 11 3 1 18 4 3 1 19 4 17 1 20 1 18 1 21 2 19 1 22 2 20 1 23 4 21 1 24 5 22 1 25 6 23 1 26 7 24 1 27 8 25 1 28 9 26 1 29 9 27 1 30 10 28 1 31 13 29 1 32 13 30 1 33 14 31 1 34 14 32 1 35 15 33 1 36 15 34 1 37 16 35 1 38 16 36 1 39 17 37 1 40 17 38 1 41 17 39 1 @MOLECULE FDBF03994 35 37 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.6700 -4.6450 1.0010 O.3 1 UNK -0.4611 2 C 0.9300 -3.4070 0.9570 C.3 1 UNK 0.1038 3 C1 1.2150 -2.8590 -0.4420 C.3 1 UNK 0.0090 4 C2 1.0100 -1.3520 -0.7030 C.3 1 UNK -0.0430 5 C3 2.0820 -0.4640 -0.0210 C.3 1 UNK -0.0378 6 C4 3.4970 -0.9320 -0.4320 C.3 1 UNK -0.0374 7 C5 3.7160 -2.3990 -0.0590 C.3 1 UNK -0.0366 8 C6 2.6550 -3.3160 -0.6630 C.3 1 UNK 0.0629 9 C7 2.6720 -4.6280 0.0720 C.2 1 UNK 0.3109 10 O1 3.4810 -5.5280 -0.0930 O.2 1 UNK -0.2505 11 C8 4.5840 -0.0560 0.2070 C.3 1 UNK -0.0499 12 C9 4.3930 1.4230 -0.1350 C.3 1 UNK -0.0528 13 C10 2.9950 1.8970 0.2590 C.3 1 UNK -0.0528 14 C11 1.9060 1.0290 -0.3680 C.3 1 UNK -0.0499 15 C12 -0.5270 -3.7460 1.2360 C.3 1 UNK -0.0274 16 H 1.1959 -2.6632 1.6788 H 1 UNK 0.0734 17 H1 0.4918 -3.2287 -1.1386 H 1 UNK 0.0344 18 H2 0.0474 -1.0700 -0.3305 H 1 UNK 0.0272 19 H3 1.0930 -1.1974 -1.7585 H 1 UNK 0.0272 20 H4 1.9574 -0.5687 1.0366 H 1 UNK 0.0304 21 H5 3.5706 -0.8334 -1.4949 H 1 UNK 0.0304 22 H6 3.6842 -2.4914 1.0065 H 1 UNK 0.0276 23 H7 4.6666 -2.6972 -0.4494 H 1 UNK 0.0276 24 H8 2.8950 -3.3439 -1.7054 H 1 UNK 0.0417 25 H9 5.5407 -0.3740 -0.1515 H 1 UNK 0.0268 26 H10 4.5172 -0.1638 1.2695 H 1 UNK 0.0268 27 H11 4.5253 1.5591 -1.1880 H 1 UNK 0.0265 28 H12 5.1145 1.9959 0.4092 H 1 UNK 0.0265 29 H13 2.8658 2.9069 -0.0702 H 1 UNK 0.0265 30 H14 2.9065 1.8259 1.3230 H 1 UNK 0.0265 31 H15 0.9534 1.3569 -0.0077 H 1 UNK 0.0268 32 H16 1.9751 1.1305 -1.4309 H 1 UNK 0.0268 33 H17 -0.8589 -4.4908 0.5432 H 1 UNK 0.0265 34 H18 -1.1252 -2.8656 1.1270 H 1 UNK 0.0265 35 H19 -0.6214 -4.1200 2.2341 H 1 UNK 0.0265 @BOND 1 1 2 1 2 1 9 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 13 14 1 18 2 16 1 19 3 17 1 20 4 18 1 21 4 19 1 22 5 20 1 23 6 21 1 24 7 22 1 25 7 23 1 26 8 24 1 27 11 25 1 28 11 26 1 29 12 27 1 30 12 28 1 31 13 29 1 32 13 30 1 33 14 31 1 34 14 32 1 35 15 33 1 36 15 34 1 37 15 35 1 @MOLECULE FDBF03995 21 22 0 0 0 SMALL GASTEIGER @ATOM 1 N -3.9470 0.8280 -1.3480 N.ar 1 UNK -0.1503 2 N1 -3.9810 0.9630 -2.6840 N.ar 1 UNK -0.1556 3 C -4.0250 2.2930 -2.8030 C.ar 1 UNK 0.0697 4 C1 -4.0150 2.8850 -1.5320 C.ar 1 UNK 0.0697 5 N2 -3.9650 1.9370 -0.5910 N.ar 1 UNK -0.1556 6 C2 -3.2630 -0.6230 0.4650 C.ar 1 UNK -0.0343 7 C3 -3.8940 -0.4270 -0.7640 C.ar 1 UNK 0.0861 8 C4 -4.4840 -1.5040 -1.4250 C.ar 1 UNK -0.0343 9 C5 -4.4440 -2.7770 -0.8570 C.ar 1 UNK -0.0568 10 C6 -3.8140 -2.9730 0.3720 C.ar 1 UNK -0.0503 11 C7 -3.2240 -1.8960 1.0330 C.ar 1 UNK -0.0568 12 C8 -3.7710 -4.3350 0.9790 C.3 1 UNK -0.0397 13 H -4.0610 2.8077 -3.6968 H 1 UNK 0.0864 14 H1 -4.0422 3.9005 -1.3503 H 1 UNK 0.0864 15 H2 -2.8253 0.1738 0.9534 H 1 UNK 0.0639 16 H3 -4.9501 -1.3589 -2.3343 H 1 UNK 0.0639 17 H4 -4.8805 -3.5741 -1.3460 H 1 UNK 0.0621 18 H5 -2.7585 -2.0411 1.9426 H 1 UNK 0.0621 19 H6 -4.2703 -5.0284 0.3350 H 1 UNK 0.0278 20 H7 -4.2595 -4.3169 1.9308 H 1 UNK 0.0278 21 H8 -2.7524 -4.6366 1.1066 H 1 UNK 0.0278 @BOND 1 3 2 ar 2 3 4 ar 3 2 1 ar 4 4 5 ar 5 8 9 ar 6 8 7 ar 7 1 7 1 8 1 5 ar 9 9 10 ar 10 7 6 ar 11 10 12 1 12 10 11 ar 13 6 11 ar 14 3 13 1 15 4 14 1 16 6 15 1 17 8 16 1 18 9 17 1 19 11 18 1 20 12 19 1 21 12 20 1 22 12 21 1 @MOLECULE FDBF03996 38 39 0 0 0 SMALL GASTEIGER @ATOM 1 O -3.3560 1.0960 1.9750 O.2 1 UNK -0.2700 2 C -2.6310 0.4850 1.1900 C.2 1 UNK 0.2470 3 N -1.2760 0.7660 0.9380 N.am 1 UNK -0.2895 4 C1 -0.6670 1.9030 1.6590 C.3 1 UNK 0.0285 5 C2 0.8460 1.7970 1.9420 C.3 1 UNK 0.0058 6 C3 1.2840 0.4280 2.4700 C.3 1 UNK -0.0319 7 N1 1.5580 -0.4740 1.3430 N.4 1 UNK 0.2281 8 C4 0.3820 -1.0660 0.6990 C.3 1 UNK -0.0175 9 C5 -0.4480 0.0040 -0.0150 C.3 1 UNK 0.0553 10 C6 -0.9670 3.2110 0.9190 C.3 1 UNK -0.0462 11 C7 -3.2630 -0.6230 0.4650 C.ar 1 UNK 0.0372 12 C8 -3.8940 -0.4270 -0.7640 C.ar 1 UNK -0.0496 13 C9 -4.4840 -1.5040 -1.4250 C.ar 1 UNK -0.0608 14 C10 -4.4440 -2.7770 -0.8570 C.ar 1 UNK -0.0588 15 C11 -3.8140 -2.9730 0.3720 C.ar 1 UNK -0.0497 16 C12 -3.2240 -1.8960 1.0330 C.ar 1 UNK -0.0467 17 C13 -3.7710 -4.3350 0.9790 C.3 1 UNK -0.0397 18 H -1.1247 1.8841 2.6260 H 1 UNK 0.0500 19 H1 1.1053 2.5374 2.6696 H 1 UNK 0.0335 20 H2 1.3477 1.9449 1.0086 H 1 UNK 0.0335 21 H3 2.1704 0.5410 3.0586 H 1 UNK 0.0814 22 H4 0.5024 0.0144 3.0724 H 1 UNK 0.0814 23 H5 2.0689 0.0548 0.6361 H 1 UNK 0.2014 24 H6 2.0820 -1.2562 1.7354 H 1 UNK 0.2014 25 H7 0.7037 -1.7943 -0.0158 H 1 UNK 0.0829 26 H8 -0.2255 -1.5233 1.4518 H 1 UNK 0.0829 27 H9 -1.0872 -0.4706 -0.7299 H 1 UNK 0.0517 28 H10 0.2222 0.6839 -0.4981 H 1 UNK 0.0517 29 H11 -0.4947 3.1941 -0.0410 H 1 UNK 0.0248 30 H12 -0.5913 4.0363 1.4869 H 1 UNK 0.0248 31 H13 -2.0245 3.3158 0.7944 H 1 UNK 0.0248 32 H14 -3.9241 0.5152 -1.1840 H 1 UNK 0.0625 33 H15 -4.9501 -1.3589 -2.3343 H 1 UNK 0.0618 34 H16 -4.8805 -3.5741 -1.3460 H 1 UNK 0.0620 35 H17 -2.7585 -2.0411 1.9426 H 1 UNK 0.0628 36 H18 -4.2703 -5.0284 0.3350 H 1 UNK 0.0278 37 H19 -4.2595 -4.3169 1.9308 H 1 UNK 0.0278 38 H20 -2.7524 -4.6366 1.1066 H 1 UNK 0.0278 @BOND 1 13 14 ar 2 13 12 ar 3 14 15 ar 4 12 11 ar 5 9 8 1 6 9 3 1 7 15 17 1 8 15 16 ar 9 11 16 ar 10 11 2 1 11 8 7 1 12 10 4 1 13 3 2 am 14 3 4 1 15 2 1 2 16 7 6 1 17 4 5 1 18 5 6 1 19 4 18 1 20 5 19 1 21 5 20 1 22 6 21 1 23 6 22 1 24 7 23 1 25 7 24 1 26 8 25 1 27 8 26 1 28 9 27 1 29 9 28 1 30 10 29 1 31 10 30 1 32 10 31 1 33 12 32 1 34 13 33 1 35 14 34 1 36 16 35 1 37 17 36 1 38 17 37 1 39 17 38 1 @MOLECULE FDBF03997 14 15 0 0 0 SMALL GASTEIGER @ATOM 1 Cl 7.9360 -0.8750 -2.5470 Cl 1 UNK -0.0835 2 C 6.7110 -0.4400 -1.4140 C.ar 1 UNK 0.0432 3 C1 5.4730 -1.0960 -1.4560 C.ar 1 UNK -0.0143 4 C2 4.4970 -0.7230 -0.5210 C.ar 1 UNK 0.1106 5 N 3.2150 -1.1730 -0.3160 N.ar 1 UNK -0.2161 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 -0.4425 8 C4 4.7950 0.2730 0.3980 C.ar 1 UNK 0.1551 9 C5 6.0090 0.9450 0.4700 C.ar 1 UNK -0.0158 10 C6 6.9710 0.5600 -0.4690 C.ar 1 UNK -0.0398 11 H 5.2854 -1.8320 -2.1547 H 1 UNK 0.0654 12 H1 1.8521 -0.5520 1.0981 H 1 UNK 0.1255 13 H2 6.1891 1.6806 1.1711 H 1 UNK 0.0655 14 H3 7.8932 1.0232 -0.4654 H 1 UNK 0.0633 @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 8 9 ar 11 9 10 ar 12 3 11 1 13 6 12 1 14 9 13 1 15 10 14 1 @MOLECULE FDBF03998 25 25 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 0.2029 3 N -1.2760 0.7660 0.9380 N.am 1 UNK -0.2960 4 C1 -0.6670 1.9030 1.6590 C.3 1 UNK 0.0279 5 C2 0.8460 1.7970 1.9420 C.3 1 UNK 0.0058 6 C3 1.2840 0.4280 2.4700 C.3 1 UNK -0.0319 7 N1 1.5580 -0.4740 1.3430 N.4 1 UNK 0.2281 8 C4 0.3820 -1.0660 0.6990 C.3 1 UNK -0.0175 9 C5 -0.4480 0.0040 -0.0150 C.3 1 UNK 0.0547 10 C6 -0.9670 3.2110 0.9190 C.3 1 UNK -0.0462 11 H -3.0538 -0.3012 0.6721 H 1 UNK 0.1253 12 H1 -1.1247 1.8841 2.6260 H 1 UNK 0.0499 13 H2 1.1053 2.5374 2.6696 H 1 UNK 0.0335 14 H3 1.3477 1.9449 1.0086 H 1 UNK 0.0335 15 H4 0.5045 0.0143 3.0750 H 1 UNK 0.0814 16 H5 2.1720 0.5422 3.0559 H 1 UNK 0.0814 17 H6 2.1431 -1.2355 1.6868 H 1 UNK 0.2014 18 H7 2.0039 0.1022 0.6292 H 1 UNK 0.2014 19 H8 -0.2234 -1.5399 1.4432 H 1 UNK 0.0829 20 H9 0.7130 -1.7809 -0.0251 H 1 UNK 0.0829 21 H10 0.2124 0.6782 -0.5192 H 1 UNK 0.0517 22 H11 -1.0977 -0.4827 -0.7121 H 1 UNK 0.0517 23 H12 -0.4947 3.1941 -0.0410 H 1 UNK 0.0248 24 H13 -0.5913 4.0363 1.4869 H 1 UNK 0.0248 25 H14 -2.0245 3.3158 0.7944 H 1 UNK 0.0248 @BOND 1 1 2 2 2 2 3 am 3 3 4 1 4 3 9 1 5 4 5 1 6 4 10 1 7 5 6 1 8 6 7 1 9 7 8 1 10 8 9 1 11 2 11 1 12 4 12 1 13 5 13 1 14 5 14 1 15 6 15 1 16 6 16 1 17 7 17 1 18 7 18 1 19 8 19 1 20 8 20 1 21 9 21 1 22 9 22 1 23 10 23 1 24 10 24 1 25 10 25 1 @MOLECULE FDBF03999 24 25 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.6980 1.4540 -1.2450 C.ar 1 UNK -0.0615 2 C1 -2.8030 2.0580 -0.6710 C.ar 1 UNK -0.0583 3 C2 -3.9740 1.3180 -0.5060 C.ar 1 UNK -0.0199 4 C3 -4.0210 -0.0140 -0.9170 C.ar 1 UNK 0.1210 5 C4 -2.8970 -0.6060 -1.4940 C.ar 1 UNK -0.0199 6 C5 -1.7260 0.1340 -1.6590 C.ar 1 UNK -0.0583 7 O -7.0790 -2.7760 0.4130 O.3 1 UNK -0.3760 8 C6 -5.7790 -2.3710 0.8770 C.3 1 UNK 0.0846 9 C7 -5.6490 -0.8930 0.5720 C.3 1 UNK 0.1254 10 C8 -7.0790 -0.4200 0.6580 C.3 1 UNK 0.0099 11 C9 -7.8400 -1.6040 0.0960 C.3 1 UNK 0.0512 12 O1 -5.1640 -0.7350 -0.7570 O.3 1 UNK -0.4865 13 H -0.8318 2.0016 -1.3673 H 1 UNK 0.0618 14 H1 -2.7612 3.0438 -0.3687 H 1 UNK 0.0619 15 H2 -4.8055 1.7561 -0.0798 H 1 UNK 0.0654 16 H3 -2.9319 -1.5914 -1.7987 H 1 UNK 0.0654 17 H4 -0.8909 -0.2978 -2.0846 H 1 UNK 0.0619 18 H5 -5.0170 -2.9214 0.3658 H 1 UNK 0.0597 19 H6 -5.6684 -2.5590 1.9245 H 1 UNK 0.0597 20 H7 -4.9831 -0.3633 1.2208 H 1 UNK 0.0757 21 H8 -7.3621 -0.2217 1.6706 H 1 UNK 0.0324 22 H9 -7.2614 0.4959 0.1358 H 1 UNK 0.0324 23 H10 -8.8105 -1.6634 0.5428 H 1 UNK 0.0561 24 H11 -7.9722 -1.5075 -0.9614 H 1 UNK 0.0561 @BOND 1 6 5 ar 2 6 1 ar 3 5 4 ar 4 1 2 ar 5 4 12 1 6 4 3 ar 7 12 9 1 8 2 3 ar 9 11 7 1 10 11 10 1 11 7 8 1 12 9 10 1 13 9 8 1 14 1 13 1 15 2 14 1 16 3 15 1 17 5 16 1 18 6 17 1 19 8 18 1 20 8 19 1 21 9 20 1 22 10 21 1 23 10 22 1 24 11 23 1 25 11 24 1 @MOLECULE FDBF04000 27 28 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.4270 2.2570 -1.4230 C.3 1 UNK -0.0397 2 C1 -1.6980 1.4540 -1.2450 C.ar 1 UNK -0.0502 3 C2 -2.8030 2.0580 -0.6710 C.ar 1 UNK -0.0554 4 C3 -3.9740 1.3180 -0.5060 C.ar 1 UNK -0.0197 5 C4 -4.0210 -0.0140 -0.9170 C.ar 1 UNK 0.1210 6 C5 -2.8970 -0.6060 -1.4940 C.ar 1 UNK -0.0197 7 C6 -1.7260 0.1340 -1.6590 C.ar 1 UNK -0.0554 8 O -7.0790 -2.7760 0.4130 O.3 1 UNK -0.3760 9 C7 -5.7790 -2.3710 0.8770 C.3 1 UNK 0.0846 10 C8 -5.6490 -0.8930 0.5720 C.3 1 UNK 0.1254 11 C9 -7.0790 -0.4200 0.6580 C.3 1 UNK 0.0099 12 C10 -7.8400 -1.6040 0.0960 C.3 1 UNK 0.0512 13 O1 -5.1640 -0.7350 -0.7570 O.3 1 UNK -0.4865 14 H 0.3220 1.6430 -1.8779 H 1 UNK 0.0278 15 H1 -0.0809 2.5932 -0.4680 H 1 UNK 0.0278 16 H2 -0.6238 3.1022 -2.0489 H 1 UNK 0.0278 17 H3 -2.7612 3.0438 -0.3687 H 1 UNK 0.0621 18 H4 -4.8055 1.7561 -0.0798 H 1 UNK 0.0654 19 H5 -2.9319 -1.5914 -1.7987 H 1 UNK 0.0654 20 H6 -0.8909 -0.2978 -2.0846 H 1 UNK 0.0621 21 H7 -5.0170 -2.9214 0.3658 H 1 UNK 0.0597 22 H8 -5.6684 -2.5590 1.9245 H 1 UNK 0.0597 23 H9 -4.9831 -0.3633 1.2208 H 1 UNK 0.0757 24 H10 -7.3621 -0.2217 1.6706 H 1 UNK 0.0324 25 H11 -7.2614 0.4959 0.1358 H 1 UNK 0.0324 26 H12 -8.8105 -1.6634 0.5428 H 1 UNK 0.0561 27 H13 -7.9722 -1.5075 -0.9614 H 1 UNK 0.0561 @BOND 1 7 6 ar 2 7 2 ar 3 6 5 ar 4 1 2 1 5 2 3 ar 6 5 13 1 7 5 4 ar 8 13 10 1 9 3 4 ar 10 12 8 1 11 12 11 1 12 8 9 1 13 10 11 1 14 10 9 1 15 1 14 1 16 1 15 1 17 1 16 1 18 3 17 1 19 4 18 1 20 6 19 1 21 7 20 1 22 9 21 1 23 9 22 1 24 10 23 1 25 11 24 1 26 11 25 1 27 12 26 1 28 12 27 1 @MOLECULE FDBF04001 22 23 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.0020 -0.7560 -1.0630 C.3 1 UNK 0.0693 2 O 2.3860 -0.6680 -2.4400 O.3 1 UNK -0.3904 3 O1 -1.6020 -3.1720 1.1380 O.3 1 UNK -0.4849 4 C1 -1.2330 -2.3300 0.1220 C.ar 1 UNK 0.1624 5 C2 0.1150 -1.9770 0.0450 C.ar 1 UNK -0.0109 6 C3 0.5550 -1.1390 -0.9790 C.ar 1 UNK -0.0185 7 C4 -0.3500 -0.6520 -1.9230 C.ar 1 UNK -0.0527 8 C5 -1.7000 -0.9930 -1.8390 C.ar 1 UNK -0.0160 9 C6 -2.1440 -1.8200 -0.8070 C.ar 1 UNK 0.1621 10 O2 -3.4840 -2.1030 -0.7650 O.3 1 UNK -0.4849 11 C7 -3.8740 -2.6530 0.4960 C.3 1 UNK 0.1237 12 C8 -2.8990 -3.7330 0.9220 C.3 1 UNK 0.1237 13 H 2.1496 0.1918 -0.5889 H 1 UNK 0.0607 14 H1 2.5988 -1.4944 -0.5695 H 1 UNK 0.0607 15 H2 1.8435 0.0019 -2.8848 H 1 UNK 0.2098 16 H3 0.7844 -2.3352 0.7440 H 1 UNK 0.0659 17 H4 -0.0200 -0.0386 -2.6845 H 1 UNK 0.0622 18 H5 -2.3686 -0.6344 -2.5385 H 1 UNK 0.0655 19 H6 -4.8532 -3.0755 0.4093 H 1 UNK 0.0731 20 H7 -3.8747 -1.8748 1.2304 H 1 UNK 0.0731 21 H8 -2.8388 -4.4769 0.1552 H 1 UNK 0.0731 22 H9 -3.2441 -4.1741 1.8337 H 1 UNK 0.0731 @BOND 1 2 1 1 2 7 8 ar 3 7 6 ar 4 8 9 ar 5 1 6 1 6 6 5 ar 7 9 10 1 8 9 4 ar 9 10 11 1 10 5 4 ar 11 4 3 1 12 11 12 1 13 12 3 1 14 1 13 1 15 1 14 1 16 2 15 1 17 5 16 1 18 7 17 1 19 8 18 1 20 11 19 1 21 11 20 1 22 12 21 1 23 12 22 1 @MOLECULE FDBF04002 25 26 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.0020 -0.7560 -1.0630 C.3 1 UNK 0.0775 2 O 2.3860 -0.6680 -2.4400 O.3 1 UNK -0.3875 3 C1 2.3850 0.5630 -0.3470 C.3 1 UNK -0.0348 4 O1 -1.6020 -3.1720 1.1380 O.3 1 UNK -0.4849 5 C2 -1.2330 -2.3300 0.1220 C.ar 1 UNK 0.1624 6 C3 0.1150 -1.9770 0.0450 C.ar 1 UNK -0.0107 7 C4 0.5550 -1.1390 -0.9790 C.ar 1 UNK -0.0157 8 C5 -0.3500 -0.6520 -1.9230 C.ar 1 UNK -0.0524 9 C6 -1.7000 -0.9930 -1.8390 C.ar 1 UNK -0.0159 10 C7 -2.1440 -1.8200 -0.8070 C.ar 1 UNK 0.1621 11 O2 -3.4840 -2.1030 -0.7650 O.3 1 UNK -0.4849 12 C8 -3.8740 -2.6530 0.4960 C.3 1 UNK 0.1237 13 C9 -2.8990 -3.7330 0.9220 C.3 1 UNK 0.1237 14 H 2.5300 -1.5278 -0.5429 H 1 UNK 0.0641 15 H1 1.8845 0.0418 -2.8708 H 1 UNK 0.2102 16 H2 1.8873 1.3834 -0.8205 H 1 UNK 0.0258 17 H3 3.4437 0.7062 -0.4056 H 1 UNK 0.0258 18 H4 2.0885 0.5106 0.6798 H 1 UNK 0.0258 19 H5 0.7844 -2.3352 0.7440 H 1 UNK 0.0659 20 H6 -0.0200 -0.0386 -2.6845 H 1 UNK 0.0622 21 H7 -2.3686 -0.6344 -2.5385 H 1 UNK 0.0655 22 H8 -4.8532 -3.0755 0.4093 H 1 UNK 0.0731 23 H9 -3.8747 -1.8748 1.2304 H 1 UNK 0.0731 24 H10 -2.8388 -4.4769 0.1552 H 1 UNK 0.0731 25 H11 -3.2441 -4.1741 1.8337 H 1 UNK 0.0731 @BOND 1 2 1 1 2 8 9 ar 3 8 7 ar 4 9 10 ar 5 1 7 1 6 1 3 1 7 7 6 ar 8 10 11 1 9 10 5 ar 10 11 12 1 11 6 5 ar 12 5 4 1 13 12 13 1 14 13 4 1 15 1 14 1 16 2 15 1 17 3 16 1 18 3 17 1 19 3 18 1 20 6 19 1 21 8 20 1 22 9 21 1 23 12 22 1 24 12 23 1 25 13 24 1 26 13 25 1 @MOLECULE FDBF04003 25 25 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.3850 0.5630 -0.3470 C.3 1 UNK 0.0514 2 C1 3.8680 0.9470 -0.4630 C.3 1 UNK -0.0160 3 N 4.7390 -0.0410 0.1560 N.4 1 UNK 0.2363 4 C2 4.4390 -0.2380 1.5740 C.3 1 UNK -0.0317 5 C3 5.6700 -0.9750 2.0830 C.3 1 UNK -0.0077 6 C4 6.7930 -0.5830 1.1280 C.3 1 UNK -0.0077 7 C5 6.1470 0.3540 0.1180 C.3 1 UNK -0.0317 8 O 0.5290 2.1000 1.2450 O.2 1 UNK -0.2795 9 C6 0.6970 2.3460 0.0540 C.2 1 UNK 0.2001 10 N1 1.5640 1.6660 -0.7900 N.am 1 UNK -0.3128 11 H 2.1900 -0.2939 -0.9573 H 1 UNK 0.0515 12 H1 2.1551 0.3354 0.6729 H 1 UNK 0.0515 13 H2 4.0189 1.8903 0.0190 H 1 UNK 0.0830 14 H3 4.1148 0.9986 -1.5029 H 1 UNK 0.0830 15 H4 4.5733 -0.8901 -0.3843 H 1 UNK 0.2034 16 H5 3.5562 -0.8289 1.7022 H 1 UNK 0.0814 17 H6 4.2478 0.6760 2.0963 H 1 UNK 0.0814 18 H7 5.9034 -0.6707 3.0819 H 1 UNK 0.0319 19 H8 5.5195 -2.0340 2.1107 H 1 UNK 0.0319 20 H9 7.5775 -0.0825 1.6562 H 1 UNK 0.0319 21 H10 7.2345 -1.4364 0.6572 H 1 UNK 0.0319 22 H11 6.2676 1.3763 0.4100 H 1 UNK 0.0814 23 H12 6.5784 0.2834 -0.8586 H 1 UNK 0.0814 24 H13 0.1495 3.1207 -0.3523 H 1 UNK 0.1251 25 H14 1.6220 1.9476 -1.7316 H 1 UNK 0.1486 @BOND 1 10 1 1 2 10 9 am 3 2 1 1 4 2 3 1 5 9 8 2 6 7 3 1 7 7 6 1 8 3 4 1 9 6 5 1 10 4 5 1 11 1 11 1 12 1 12 1 13 2 13 1 14 2 14 1 15 3 15 1 16 4 16 1 17 4 17 1 18 5 18 1 19 5 19 1 20 6 20 1 21 6 21 1 22 7 22 1 23 7 23 1 24 9 24 1 25 10 25 1 @MOLECULE FDBF04004 28 29 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.0020 -0.7560 -1.0630 C.3 1 UNK 0.0800 2 O 2.3860 -0.6680 -2.4400 O.3 1 UNK -0.3872 3 C1 2.3850 0.5630 -0.3470 C.3 1 UNK -0.0255 4 C2 3.8680 0.9470 -0.4630 C.3 1 UNK -0.0626 5 O1 -1.6020 -3.1720 1.1380 O.3 1 UNK -0.4849 6 C3 -1.2330 -2.3300 0.1220 C.ar 1 UNK 0.1624 7 C4 0.1150 -1.9770 0.0450 C.ar 1 UNK -0.0107 8 C5 0.5550 -1.1390 -0.9790 C.ar 1 UNK -0.0155 9 C6 -0.3500 -0.6520 -1.9230 C.ar 1 UNK -0.0524 10 C7 -1.7000 -0.9930 -1.8390 C.ar 1 UNK -0.0159 11 C8 -2.1440 -1.8200 -0.8070 C.ar 1 UNK 0.1621 12 O2 -3.4840 -2.1030 -0.7650 O.3 1 UNK -0.4849 13 C9 -3.8740 -2.6530 0.4960 C.3 1 UNK 0.1237 14 C10 -2.8990 -3.7330 0.9220 C.3 1 UNK 0.1237 15 H 2.5300 -1.5278 -0.5429 H 1 UNK 0.0643 16 H1 1.8845 0.0418 -2.8708 H 1 UNK 0.2102 17 H2 2.1472 0.4603 0.6912 H 1 UNK 0.0291 18 H3 1.8318 1.3414 -0.8296 H 1 UNK 0.0291 19 H4 4.4686 0.1965 0.0070 H 1 UNK 0.0231 20 H5 4.0315 1.8882 0.0191 H 1 UNK 0.0231 21 H6 4.1368 1.0238 -1.4958 H 1 UNK 0.0231 22 H7 0.7844 -2.3352 0.7440 H 1 UNK 0.0659 23 H8 -0.0200 -0.0386 -2.6845 H 1 UNK 0.0622 24 H9 -2.3686 -0.6344 -2.5385 H 1 UNK 0.0655 25 H10 -4.8532 -3.0755 0.4093 H 1 UNK 0.0731 26 H11 -3.8747 -1.8748 1.2304 H 1 UNK 0.0731 27 H12 -2.8388 -4.4769 0.1552 H 1 UNK 0.0731 28 H13 -3.2441 -4.1741 1.8337 H 1 UNK 0.0731 @BOND 1 2 1 1 2 9 10 ar 3 9 8 ar 4 10 11 ar 5 1 8 1 6 1 3 1 7 8 7 ar 8 11 12 1 9 11 6 ar 10 12 13 1 11 4 3 1 12 7 6 ar 13 6 5 1 14 13 14 1 15 14 5 1 16 1 15 1 17 2 16 1 18 3 17 1 19 3 18 1 20 4 19 1 21 4 20 1 22 4 21 1 23 7 22 1 24 9 23 1 25 10 24 1 26 13 25 1 27 13 26 1 28 14 27 1 29 14 28 1 @MOLECULE FDBF04005 25 25 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.0020 -0.7560 -1.0630 C.3 1 UNK 0.0490 2 O 2.3860 -0.6680 -2.4400 O.3 1 UNK -0.3948 3 C1 2.3850 0.5630 -0.3470 C.3 1 UNK 0.0107 4 C2 3.8680 0.9470 -0.4630 C.3 1 UNK -0.0298 5 N 4.7390 -0.0410 0.1560 N.4 1 UNK 0.2353 6 C3 4.4390 -0.2380 1.5740 C.3 1 UNK -0.0317 7 C4 5.6700 -0.9750 2.0830 C.3 1 UNK -0.0077 8 C5 6.7930 -0.5830 1.1280 C.3 1 UNK -0.0077 9 C6 6.1470 0.3540 0.1180 C.3 1 UNK -0.0317 10 H 2.5106 -1.5759 -0.6005 H 1 UNK 0.0559 11 H1 0.9459 -0.9124 -0.9917 H 1 UNK 0.0559 12 H2 3.3437 -0.5263 -2.5002 H 1 UNK 0.2094 13 H3 2.1472 0.4603 0.6912 H 1 UNK 0.0339 14 H4 1.8318 1.3414 -0.8296 H 1 UNK 0.0339 15 H5 4.0189 1.8903 0.0190 H 1 UNK 0.0815 16 H6 4.1148 0.9986 -1.5029 H 1 UNK 0.0815 17 H7 4.5733 -0.8901 -0.3843 H 1 UNK 0.2033 18 H8 3.5562 -0.8289 1.7022 H 1 UNK 0.0814 19 H9 4.2478 0.6760 2.0963 H 1 UNK 0.0814 20 H10 5.9034 -0.6707 3.0819 H 1 UNK 0.0319 21 H11 5.5195 -2.0340 2.1107 H 1 UNK 0.0319 22 H12 7.5775 -0.0825 1.6562 H 1 UNK 0.0319 23 H13 7.2345 -1.4364 0.6572 H 1 UNK 0.0319 24 H14 6.2676 1.3763 0.4100 H 1 UNK 0.0814 25 H15 6.5784 0.2834 -0.8586 H 1 UNK 0.0814 @BOND 1 2 1 1 2 1 3 1 3 4 3 1 4 4 5 1 5 9 5 1 6 9 8 1 7 5 6 1 8 8 7 1 9 6 7 1 10 1 10 1 11 1 11 1 12 2 12 1 13 3 13 1 14 3 14 1 15 4 15 1 16 4 16 1 17 5 17 1 18 6 18 1 19 6 19 1 20 7 20 1 21 7 21 1 22 8 22 1 23 8 23 1 24 9 24 1 25 9 25 1 @MOLECULE FDBF04006 28 28 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.0380 3.4550 -0.6780 C.3 1 UNK 0.0122 2 C1 2.3850 0.5630 -0.3470 C.3 1 UNK 0.0517 3 C2 3.8680 0.9470 -0.4630 C.3 1 UNK -0.0160 4 N 4.7390 -0.0410 0.1560 N.4 1 UNK 0.2363 5 C3 4.4390 -0.2380 1.5740 C.3 1 UNK -0.0317 6 C4 5.6700 -0.9750 2.0830 C.3 1 UNK -0.0077 7 C5 6.7930 -0.5830 1.1280 C.3 1 UNK -0.0077 8 C6 6.1470 0.3540 0.1180 C.3 1 UNK -0.0317 9 O 0.5290 2.1000 1.2450 O.2 1 UNK -0.2761 10 C7 0.6970 2.3460 0.0540 C.2 1 UNK 0.2101 11 N1 1.5640 1.6660 -0.7900 N.am 1 UNK -0.3105 12 H 0.2740 3.4747 -1.7013 H 1 UNK 0.0322 13 H1 0.1860 4.3950 -0.2186 H 1 UNK 0.0322 14 H2 -1.0919 3.2766 -0.6299 H 1 UNK 0.0322 15 H3 2.1900 -0.2939 -0.9573 H 1 UNK 0.0515 16 H4 2.1551 0.3354 0.6729 H 1 UNK 0.0515 17 H5 4.0189 1.8903 0.0190 H 1 UNK 0.0830 18 H6 4.1148 0.9986 -1.5029 H 1 UNK 0.0830 19 H7 4.5733 -0.8901 -0.3843 H 1 UNK 0.2034 20 H8 3.5562 -0.8289 1.7022 H 1 UNK 0.0814 21 H9 4.2478 0.6760 2.0963 H 1 UNK 0.0814 22 H10 5.9034 -0.6707 3.0819 H 1 UNK 0.0319 23 H11 5.5195 -2.0340 2.1107 H 1 UNK 0.0319 24 H12 7.5775 -0.0825 1.6562 H 1 UNK 0.0319 25 H13 7.2345 -1.4364 0.6572 H 1 UNK 0.0319 26 H14 6.2676 1.3763 0.4100 H 1 UNK 0.0814 27 H15 6.5784 0.2834 -0.8586 H 1 UNK 0.0814 28 H16 1.6220 1.9476 -1.7316 H 1 UNK 0.1489 @BOND 1 11 2 1 2 11 10 am 3 1 10 1 4 3 2 1 5 3 4 1 6 10 9 2 7 8 4 1 8 8 7 1 9 4 5 1 10 7 6 1 11 5 6 1 12 1 12 1 13 1 13 1 14 1 14 1 15 2 15 1 16 2 16 1 17 3 17 1 18 3 18 1 19 4 19 1 20 5 20 1 21 5 21 1 22 6 22 1 23 6 23 1 24 7 24 1 25 7 25 1 26 8 26 1 27 8 27 1 28 11 28 1 @MOLECULE FDBF04007 29 29 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.9950 -1.2220 0.1890 C.3 1 UNK -0.0001 2 C1 -0.0400 -0.1140 -0.2220 C.3 1 UNK 0.0866 3 O 0.3030 0.3100 -1.5500 O.3 1 UNK -0.3895 4 C2 0.9980 -2.4290 -0.7600 C.3 1 UNK -0.0194 5 N 2.3530 -0.6900 0.2410 N.4 1 UNK 0.2393 6 C3 2.7690 -0.1720 -1.0740 C.3 1 UNK -0.0278 7 C4 4.2920 -0.1040 -1.2810 C.3 1 UNK 0.0086 8 C5 5.0230 0.0220 0.0240 C.2 1 UNK -0.0666 9 C6 4.6550 -1.0060 1.0630 C.3 1 UNK 0.0086 10 C7 3.3010 -1.6730 0.7680 C.3 1 UNK -0.0278 11 C8 5.9010 1.0050 0.2720 C.2 1 UNK -0.0991 12 H 0.6807 -1.5479 1.1585 H 1 UNK 0.0871 13 H1 -1.0319 -0.5150 -0.2091 H 1 UNK 0.0613 14 H2 -0.0093 0.7090 0.4611 H 1 UNK 0.0613 15 H3 0.2688 -0.4505 -2.1512 H 1 UNK 0.2097 16 H4 1.3109 -2.1160 -1.7342 H 1 UNK 0.0285 17 H5 0.0118 -2.8402 -0.8171 H 1 UNK 0.0285 18 H6 1.6733 -3.1719 -0.3900 H 1 UNK 0.0285 19 H7 2.3536 0.0948 0.8925 H 1 UNK 0.2037 20 H8 2.3573 -0.8084 -1.8292 H 1 UNK 0.0818 21 H9 2.4091 0.8340 -1.1322 H 1 UNK 0.0818 22 H10 4.5218 0.7446 -1.8909 H 1 UNK 0.0362 23 H11 4.6059 -1.0112 -1.7537 H 1 UNK 0.0362 24 H12 4.6019 -0.5266 2.0181 H 1 UNK 0.0362 25 H13 5.4058 -1.7683 1.0505 H 1 UNK 0.0362 26 H14 3.4406 -2.4505 0.0463 H 1 UNK 0.0818 27 H15 2.9094 -2.0811 1.6763 H 1 UNK 0.0818 28 H16 6.1287 1.6914 -0.4642 H 1 UNK 0.0534 29 H17 6.3489 1.0750 1.1991 H 1 UNK 0.0534 @BOND 1 3 2 1 2 7 6 1 3 7 8 1 4 6 5 1 5 4 1 1 6 2 1 1 7 8 11 2 8 8 9 1 9 1 5 1 10 5 10 1 11 10 9 1 12 1 12 1 13 2 13 1 14 2 14 1 15 3 15 1 16 4 16 1 17 4 17 1 18 4 18 1 19 5 19 1 20 6 20 1 21 6 21 1 22 7 22 1 23 7 23 1 24 9 24 1 25 9 25 1 26 10 26 1 27 10 27 1 28 11 28 1 29 11 29 1 @MOLECULE FDBF04008 32 32 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.9950 -1.2220 0.1890 C.3 1 UNK 0.0025 2 C1 -0.0400 -0.1140 -0.2220 C.3 1 UNK 0.0946 3 O 0.3030 0.3100 -1.5500 O.3 1 UNK -0.3865 4 C2 0.9980 -2.4290 -0.7600 C.3 1 UNK -0.0192 5 N 2.3530 -0.6900 0.2410 N.4 1 UNK 0.2395 6 C3 2.7690 -0.1720 -1.0740 C.3 1 UNK -0.0278 7 C4 4.2920 -0.1040 -1.2810 C.3 1 UNK 0.0086 8 C5 5.0230 0.0220 0.0240 C.2 1 UNK -0.0666 9 C6 4.6550 -1.0060 1.0630 C.3 1 UNK 0.0086 10 C7 3.3010 -1.6730 0.7680 C.3 1 UNK -0.0278 11 C8 5.9010 1.0050 0.2720 C.2 1 UNK -0.0991 12 C9 0.0690 1.1240 0.7220 C.3 1 UNK -0.0337 13 H 0.6807 -1.5479 1.1585 H 1 UNK 0.0874 14 H1 -1.0332 -0.5074 -0.1619 H 1 UNK 0.0647 15 H2 1.2085 0.6576 -1.5546 H 1 UNK 0.2100 16 H3 1.3109 -2.1160 -1.7342 H 1 UNK 0.0285 17 H4 0.0118 -2.8402 -0.8171 H 1 UNK 0.0285 18 H5 1.6733 -3.1719 -0.3900 H 1 UNK 0.0285 19 H6 2.3536 0.0948 0.8925 H 1 UNK 0.2037 20 H7 2.3573 -0.8084 -1.8292 H 1 UNK 0.0818 21 H8 2.4091 0.8340 -1.1322 H 1 UNK 0.0818 22 H9 4.5218 0.7446 -1.8909 H 1 UNK 0.0362 23 H10 4.6059 -1.0112 -1.7537 H 1 UNK 0.0362 24 H11 4.6019 -0.5266 2.0181 H 1 UNK 0.0362 25 H12 5.4058 -1.7683 1.0505 H 1 UNK 0.0362 26 H13 3.4406 -2.4505 0.0463 H 1 UNK 0.0818 27 H14 2.9094 -2.0811 1.6763 H 1 UNK 0.0818 28 H15 6.1287 1.6914 -0.4642 H 1 UNK 0.0534 29 H16 6.3489 1.0750 1.1991 H 1 UNK 0.0534 30 H17 1.0592 1.5261 0.6700 H 1 UNK 0.0256 31 H18 -0.1423 0.8255 1.7275 H 1 UNK 0.0256 32 H19 -0.6351 1.8692 0.4157 H 1 UNK 0.0256 @BOND 1 3 2 1 2 7 6 1 3 7 8 1 4 6 5 1 5 4 1 1 6 2 1 1 7 2 12 1 8 8 11 2 9 8 9 1 10 1 5 1 11 5 10 1 12 10 9 1 13 1 13 1 14 2 14 1 15 3 15 1 16 4 16 1 17 4 17 1 18 4 18 1 19 5 19 1 20 6 20 1 21 6 21 1 22 7 22 1 23 7 23 1 24 9 24 1 25 9 25 1 26 10 26 1 27 10 27 1 28 11 28 1 29 11 29 1 30 12 30 1 31 12 31 1 32 12 32 1 @MOLECULE FDBF04009 19 19 0 0 0 SMALL GASTEIGER @ATOM 1 N 2.3530 -0.6900 0.2410 N.4 1 UNK 0.2274 2 C 2.7690 -0.1720 -1.0740 C.3 1 UNK -0.0299 3 C1 4.2920 -0.1040 -1.2810 C.3 1 UNK 0.0085 4 C2 5.0230 0.0220 0.0240 C.2 1 UNK -0.0666 5 C3 4.6550 -1.0060 1.0630 C.3 1 UNK 0.0085 6 C4 3.3010 -1.6730 0.7680 C.3 1 UNK -0.0299 7 C5 5.9010 1.0050 0.2720 C.2 1 UNK -0.0991 8 H 1.4386 -1.1321 0.1466 H 1 UNK 0.2014 9 H1 2.3181 0.0945 0.8920 H 1 UNK 0.2014 10 H2 2.3724 0.8156 -1.1847 H 1 UNK 0.0817 11 H3 2.3934 -0.8584 -1.8038 H 1 UNK 0.0817 12 H4 4.5218 0.7446 -1.8909 H 1 UNK 0.0362 13 H5 4.6059 -1.0112 -1.7537 H 1 UNK 0.0362 14 H6 4.6019 -0.5266 2.0181 H 1 UNK 0.0362 15 H7 5.4058 -1.7683 1.0505 H 1 UNK 0.0362 16 H8 3.4406 -2.4505 0.0463 H 1 UNK 0.0817 17 H9 2.9094 -2.0811 1.6763 H 1 UNK 0.0817 18 H10 6.1287 1.6914 -0.4642 H 1 UNK 0.0534 19 H11 6.3489 1.0750 1.1991 H 1 UNK 0.0534 @BOND 1 1 2 1 2 1 6 1 3 2 3 1 4 3 4 1 5 4 5 1 6 4 7 2 7 5 6 1 8 1 8 1 9 1 9 1 10 2 10 1 11 2 11 1 12 3 12 1 13 3 13 1 14 5 14 1 15 5 15 1 16 6 16 1 17 6 17 1 18 7 18 1 19 7 19 1 @MOLECULE FDBF04010 30 32 0 0 0 SMALL GASTEIGER @ATOM 1 F -1.1140 1.4720 1.9280 F 1 UNK -0.2048 2 C -0.4290 1.0800 0.8440 C.ar 1 UNK 0.1329 3 C1 0.9540 1.2580 0.8090 C.ar 1 UNK -0.0043 4 C2 1.6880 0.8580 -0.3120 C.ar 1 UNK 0.0423 5 C3 1.0250 0.2770 -1.3980 C.ar 1 UNK -0.0394 6 C4 -0.3580 0.0990 -1.3630 C.ar 1 UNK -0.0495 7 C5 -1.0850 0.5000 -0.2420 C.ar 1 UNK 0.0189 8 N -4.4050 -1.0910 0.3400 N.ar 1 UNK -0.2627 9 C6 -3.0760 -0.8520 0.2840 C.ar 1 UNK 0.0353 10 C7 -2.5200 0.3140 -0.2110 C.ar 1 UNK 0.0030 11 C8 -3.3780 1.3000 -0.6800 C.ar 1 UNK -0.0511 12 C9 -4.7520 1.0920 -0.6390 C.ar 1 UNK -0.0430 13 C10 -5.2110 -0.1100 -0.1240 C.ar 1 UNK 0.0276 14 O 5.2150 1.5950 0.2110 O.3 1 UNK -0.4484 15 C11 5.3120 0.8140 -0.9880 C.3 1 UNK 0.1102 16 C12 3.8930 0.7540 -1.5120 C.3 1 UNK 0.0572 17 N1 3.0990 1.0400 -0.3480 N.am 1 UNK -0.2340 18 C13 3.9070 1.5970 0.6410 C.2 1 UNK 0.4073 19 O1 3.5950 2.0630 1.7280 O.2 1 UNK -0.2259 20 H 1.4375 1.6866 1.6137 H 1 UNK 0.0665 21 H1 1.5609 -0.0210 -2.2280 H 1 UNK 0.0636 22 H2 -0.8435 -0.3294 -2.1666 H 1 UNK 0.0625 23 H3 -2.4370 -1.5840 0.6317 H 1 UNK 0.0836 24 H4 -2.9978 2.1823 -1.0569 H 1 UNK 0.0625 25 H5 -5.4095 1.8101 -0.9813 H 1 UNK 0.0633 26 H6 -6.2307 -0.2657 -0.0928 H 1 UNK 0.0829 27 H7 5.9582 1.2874 -1.6974 H 1 UNK 0.0714 28 H8 5.7234 -0.1577 -0.8105 H 1 UNK 0.0714 29 H9 3.6684 -0.2175 -1.9001 H 1 UNK 0.0503 30 H10 3.7149 1.4346 -2.3182 H 1 UNK 0.0503 @BOND 1 16 15 1 2 16 17 1 3 5 6 ar 4 5 4 ar 5 6 7 ar 6 15 14 1 7 11 12 ar 8 11 10 ar 9 12 13 ar 10 17 4 1 11 17 18 am 12 4 3 ar 13 7 10 1 14 7 2 ar 15 10 9 ar 16 13 8 ar 17 14 18 1 18 9 8 ar 19 18 19 2 20 3 2 ar 21 2 1 1 22 3 20 1 23 5 21 1 24 6 22 1 25 9 23 1 26 11 24 1 27 12 25 1 28 13 26 1 29 15 27 1 30 15 28 1 31 16 29 1 32 16 30 1 @MOLECULE FDBF04011 33 35 0 0 0 SMALL GASTEIGER @ATOM 1 F -1.1140 1.4720 1.9280 F 1 UNK -0.2048 2 C -0.4290 1.0800 0.8440 C.ar 1 UNK 0.1329 3 C1 0.9540 1.2580 0.8090 C.ar 1 UNK -0.0043 4 C2 1.6880 0.8580 -0.3120 C.ar 1 UNK 0.0423 5 C3 1.0250 0.2770 -1.3980 C.ar 1 UNK -0.0394 6 C4 -0.3580 0.0990 -1.3630 C.ar 1 UNK -0.0495 7 C5 -1.0850 0.5000 -0.2420 C.ar 1 UNK 0.0189 8 N -4.4050 -1.0910 0.3400 N.ar 1 UNK -0.2627 9 C6 -3.0760 -0.8520 0.2840 C.ar 1 UNK 0.0353 10 C7 -2.5200 0.3140 -0.2110 C.ar 1 UNK 0.0030 11 C8 -3.3780 1.3000 -0.6800 C.ar 1 UNK -0.0511 12 C9 -4.7520 1.0920 -0.6390 C.ar 1 UNK -0.0430 13 C10 -5.2110 -0.1100 -0.1240 C.ar 1 UNK 0.0276 14 O 5.2150 1.5950 0.2110 O.3 1 UNK -0.4454 15 C11 5.3120 0.8140 -0.9880 C.3 1 UNK 0.1180 16 C12 3.8930 0.7540 -1.5120 C.3 1 UNK 0.0598 17 N1 3.0990 1.0400 -0.3480 N.am 1 UNK -0.2337 18 C13 3.9070 1.5970 0.6410 C.2 1 UNK 0.4076 19 O1 3.5950 2.0630 1.7280 O.2 1 UNK -0.2259 20 C14 5.8800 -0.5550 -0.6380 C.3 1 UNK -0.0261 21 H 1.4375 1.6866 1.6137 H 1 UNK 0.0665 22 H1 1.5609 -0.0210 -2.2280 H 1 UNK 0.0636 23 H2 -0.8435 -0.3294 -2.1666 H 1 UNK 0.0625 24 H3 -2.4370 -1.5840 0.6317 H 1 UNK 0.0836 25 H4 -2.9978 2.1823 -1.0569 H 1 UNK 0.0625 26 H5 -5.4095 1.8101 -0.9813 H 1 UNK 0.0633 27 H6 -6.2307 -0.2657 -0.0928 H 1 UNK 0.0829 28 H7 5.9650 1.2211 -1.7315 H 1 UNK 0.0747 29 H8 3.6684 -0.2175 -1.9001 H 1 UNK 0.0506 30 H9 3.7149 1.4346 -2.3182 H 1 UNK 0.0506 31 H10 5.2657 -1.0162 0.1068 H 1 UNK 0.0266 32 H11 6.8747 -0.4425 -0.2602 H 1 UNK 0.0266 33 H12 5.8987 -1.1682 -1.5147 H 1 UNK 0.0266 @BOND 1 16 15 1 2 16 17 1 3 5 6 ar 4 5 4 ar 5 6 7 ar 6 15 20 1 7 15 14 1 8 11 12 ar 9 11 10 ar 10 12 13 ar 11 17 4 1 12 17 18 am 13 4 3 ar 14 7 10 1 15 7 2 ar 16 10 9 ar 17 13 8 ar 18 14 18 1 19 9 8 ar 20 18 19 2 21 3 2 ar 22 2 1 1 23 3 21 1 24 5 22 1 25 6 23 1 26 9 24 1 27 11 25 1 28 12 26 1 29 13 27 1 30 15 28 1 31 16 29 1 32 16 30 1 33 20 31 1 34 20 32 1 35 20 33 1 @MOLECULE FDBF04012 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 N -7.1280 -1.5140 0.4240 N.ar 1 UNK -0.1393 2 N1 -8.4320 -1.2520 0.2570 N.ar 1 UNK -0.1665 3 N2 -8.7310 -0.0620 -0.2820 N.ar 1 UNK -0.0467 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 0.0515 7 H -5.6048 -0.1931 -0.1015 H 1 UNK 0.1085 8 H1 -8.9973 -3.0719 1.0410 H 1 UNK 0.0491 9 H2 -10.0305 -2.4586 -0.2277 H 1 UNK 0.0491 10 H3 -10.0935 -1.7514 1.3688 H 1 UNK 0.0491 @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 8 6 8 1 9 6 9 1 10 6 10 1 @MOLECULE FDBF04014 29 30 0 0 0 SMALL GASTEIGER @ATOM 1 N -5.1360 1.1710 -0.1420 N.pl3 1 UNK -0.3051 2 C -5.9810 0.7810 -1.2750 C.3 1 UNK 0.0538 3 C1 -7.4620 0.8950 -0.9050 C.3 1 UNK -0.0160 4 N1 -7.7750 2.2340 -0.3910 N.4 1 UNK 0.2353 5 C2 -6.9750 2.5080 0.8090 C.3 1 UNK -0.0160 6 C3 -5.4780 2.4480 0.4960 C.3 1 UNK 0.0538 7 C4 -9.2020 2.3480 -0.0920 C.3 1 UNK -0.0430 8 N2 -2.7930 1.6700 -0.0520 N.ar 1 UNK -0.2403 9 C5 -3.8030 0.7470 -0.0920 C.ar 1 UNK 0.1215 10 C6 -3.5380 -0.6300 -0.0840 C.ar 1 UNK -0.0217 11 C7 -2.2180 -1.0660 -0.0350 C.ar 1 UNK -0.0571 12 C8 -1.1860 -0.1360 0.0050 C.ar 1 UNK -0.0435 13 C9 -1.5230 1.2080 -0.0050 C.ar 1 UNK 0.0297 14 H -5.7752 1.4239 -2.1052 H 1 UNK 0.0517 15 H1 -5.7664 -0.2351 -1.5325 H 1 UNK 0.0517 16 H2 -7.6915 0.1692 -0.1530 H 1 UNK 0.0830 17 H3 -8.0470 0.7223 -1.7841 H 1 UNK 0.0830 18 H4 -7.5433 2.9234 -1.1062 H 1 UNK 0.2032 19 H5 -7.2055 1.7786 1.5572 H 1 UNK 0.0830 20 H6 -7.2109 3.4914 1.1586 H 1 UNK 0.0830 21 H7 -5.2241 3.2506 -0.1645 H 1 UNK 0.0517 22 H8 -4.9298 2.5351 1.4108 H 1 UNK 0.0517 23 H9 -9.4676 1.6322 0.6577 H 1 UNK 0.0778 24 H10 -9.7686 2.1611 -0.9802 H 1 UNK 0.0778 25 H11 -9.4139 3.3341 0.2653 H 1 UNK 0.0778 26 H12 -4.3125 -1.3113 -0.1141 H 1 UNK 0.0652 27 H13 -2.0059 -2.0759 -0.0284 H 1 UNK 0.0619 28 H14 -0.1995 -0.4370 0.0410 H 1 UNK 0.0633 29 H15 -0.7573 1.8992 0.0253 H 1 UNK 0.0830 @BOND 1 2 3 1 2 2 1 1 3 3 4 1 4 4 7 1 5 4 5 1 6 1 9 1 7 1 6 1 8 9 10 ar 9 9 8 ar 10 10 11 ar 11 8 13 ar 12 11 12 ar 13 13 12 ar 14 6 5 1 15 2 14 1 16 2 15 1 17 3 16 1 18 3 17 1 19 4 18 1 20 5 19 1 21 5 20 1 22 6 21 1 23 6 22 1 24 7 23 1 25 7 24 1 26 7 25 1 27 10 26 1 28 11 27 1 29 12 28 1 30 13 29 1 @MOLECULE FDBF04015 18 18 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.1800 -0.5460 2.3790 O.2 1 UNK -0.2790 2 C 0.8080 -0.7090 1.3240 C.2 1 UNK 0.2065 3 N 0.1580 -0.5120 0.0550 N.am 1 UNK -0.2757 4 C1 0.9300 -0.7130 -1.2090 C.3 1 UNK 0.0081 5 N1 -2.7930 1.6700 -0.0520 N.ar 1 UNK -0.2614 6 C2 -3.8030 0.7470 -0.0920 C.ar 1 UNK 0.0277 7 C3 -3.5380 -0.6300 -0.0840 C.ar 1 UNK -0.0418 8 C4 -2.2180 -1.0660 -0.0350 C.ar 1 UNK -0.0374 9 C5 -1.1860 -0.1360 0.0050 C.ar 1 UNK 0.0539 10 C6 -1.5230 1.2080 -0.0050 C.ar 1 UNK 0.0489 11 H 1.8013 -0.9872 1.3549 H 1 UNK 0.1257 12 H1 0.2943 -0.5251 -2.0489 H 1 UNK 0.0432 13 H2 1.2888 -1.7202 -1.2515 H 1 UNK 0.0432 14 H3 1.7596 -0.0376 -1.2315 H 1 UNK 0.0432 15 H4 -4.7818 1.0719 -0.1289 H 1 UNK 0.0829 16 H5 -4.3125 -1.3113 -0.1141 H 1 UNK 0.0633 17 H6 -2.0059 -2.0759 -0.0284 H 1 UNK 0.0637 18 H7 -0.7573 1.8992 0.0253 H 1 UNK 0.0848 @BOND 1 4 3 1 2 6 7 ar 3 6 5 ar 4 7 8 ar 5 5 10 ar 6 8 9 ar 7 10 9 ar 8 9 3 1 9 3 2 am 10 2 1 2 11 2 11 1 12 4 12 1 13 4 13 1 14 4 14 1 15 6 15 1 16 7 16 1 17 8 17 1 18 10 18 1 @MOLECULE FDBF04016 28 28 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 0.2228 3 N 0.1580 -0.5120 0.0550 N.am 1 UNK -0.3177 4 C1 0.9300 -0.7130 -1.2090 C.3 1 UNK 0.0001 5 C2 3.2570 -0.1460 0.7440 C.ar 1 UNK -0.0330 6 C3 2.9050 1.1810 0.7290 C.ar 1 UNK -0.0576 7 C4 3.7720 2.0910 0.1240 C.ar 1 UNK -0.0615 8 C5 4.9630 1.6450 -0.4480 C.ar 1 UNK -0.0617 9 C6 5.2880 0.2890 -0.4150 C.ar 1 UNK -0.0615 10 C7 4.4210 -0.6210 0.1910 C.ar 1 UNK -0.0576 11 C8 2.3040 -1.1470 1.4110 C.3 1 UNK 0.0662 12 C9 2.7120 -1.1730 2.9120 C.3 1 UNK -0.0474 13 C10 2.4170 -2.6130 0.9270 C.3 1 UNK -0.0474 14 H -0.7894 -0.2465 0.0198 H 1 UNK 0.1484 15 H1 1.9342 -0.9968 -0.9723 H 1 UNK 0.0426 16 H2 0.9397 0.1982 -1.7698 H 1 UNK 0.0426 17 H3 0.4688 -1.4843 -1.7898 H 1 UNK 0.0426 18 H4 2.0201 1.4977 1.1552 H 1 UNK 0.0621 19 H5 3.5320 3.0944 0.0997 H 1 UNK 0.0618 20 H6 5.6041 2.3184 -0.8958 H 1 UNK 0.0618 21 H7 6.1693 -0.0411 -0.8386 H 1 UNK 0.0618 22 H8 4.6490 -1.6270 0.2229 H 1 UNK 0.0621 23 H9 3.7360 -1.4711 2.9981 H 1 UNK 0.0243 24 H10 2.0924 -1.8690 3.4380 H 1 UNK 0.0243 25 H11 2.5882 -0.1968 3.3322 H 1 UNK 0.0243 26 H12 2.1481 -2.6689 -0.1072 H 1 UNK 0.0243 27 H13 1.7574 -3.2299 1.5008 H 1 UNK 0.0243 28 H14 3.4235 -2.9535 1.0528 H 1 UNK 0.0243 @BOND 1 4 3 1 2 8 9 ar 3 8 7 ar 4 9 10 ar 5 3 2 am 6 7 6 ar 7 10 5 ar 8 6 5 ar 9 5 11 1 10 13 11 1 11 2 11 1 12 2 1 2 13 11 12 1 14 3 14 1 15 4 15 1 16 4 16 1 17 4 17 1 18 6 18 1 19 7 19 1 20 8 20 1 21 9 21 1 22 10 22 1 23 12 23 1 24 12 24 1 25 12 25 1 26 13 26 1 27 13 27 1 28 13 28 1 @MOLECULE FDBF04017 27 27 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.1800 -0.5460 2.3790 O.2 1 UNK -0.2750 2 C 0.8080 -0.7090 1.3240 C.2 1 UNK 0.2221 3 N 0.1580 -0.5120 0.0550 N.am 1 UNK -0.2729 4 C1 0.9300 -0.7130 -1.2090 C.3 1 UNK 0.0083 5 C2 2.3040 -1.1470 1.4110 C.3 1 UNK 0.0305 6 C3 2.7120 -1.1730 2.9120 C.3 1 UNK -0.0544 7 C4 2.4170 -2.6130 0.9270 C.3 1 UNK -0.0544 8 N1 -2.7930 1.6700 -0.0520 N.ar 1 UNK -0.2614 9 C5 -3.8030 0.7470 -0.0920 C.ar 1 UNK 0.0277 10 C6 -3.5380 -0.6300 -0.0840 C.ar 1 UNK -0.0418 11 C7 -2.2180 -1.0660 -0.0350 C.ar 1 UNK -0.0374 12 C8 -1.1860 -0.1360 0.0050 C.ar 1 UNK 0.0541 13 C9 -1.5230 1.2080 -0.0050 C.ar 1 UNK 0.0489 14 H 0.2943 -0.5251 -2.0489 H 1 UNK 0.0433 15 H1 1.2888 -1.7202 -1.2515 H 1 UNK 0.0433 16 H2 1.7596 -0.0376 -1.2315 H 1 UNK 0.0433 17 H3 2.9098 -0.4826 0.8310 H 1 UNK 0.0389 18 H4 2.0763 -1.8506 3.4427 H 1 UNK 0.0237 19 H5 2.6116 -0.1914 3.3260 H 1 UNK 0.0237 20 H6 3.7287 -1.4948 2.9997 H 1 UNK 0.0237 21 H7 1.7963 -3.2380 1.5345 H 1 UNK 0.0237 22 H8 3.4339 -2.9368 1.0046 H 1 UNK 0.0237 23 H9 2.0989 -2.6775 -0.0926 H 1 UNK 0.0237 24 H10 -4.7818 1.0719 -0.1289 H 1 UNK 0.0829 25 H11 -4.3125 -1.3113 -0.1141 H 1 UNK 0.0633 26 H12 -2.0059 -2.0759 -0.0284 H 1 UNK 0.0637 27 H13 -0.7573 1.8992 0.0253 H 1 UNK 0.0848 @BOND 1 4 3 1 2 9 10 ar 3 9 8 ar 4 10 11 ar 5 8 13 ar 6 11 12 ar 7 13 12 ar 8 12 3 1 9 3 2 am 10 7 5 1 11 2 5 1 12 2 1 2 13 5 6 1 14 4 14 1 15 4 15 1 16 4 16 1 17 5 17 1 18 6 18 1 19 6 19 1 20 6 20 1 21 7 21 1 22 7 22 1 23 7 23 1 24 9 24 1 25 10 25 1 26 11 26 1 27 13 27 1 @MOLECULE FDBF04018 31 32 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.1800 -0.5460 2.3790 O.2 1 UNK -0.2790 2 C 0.8080 -0.7090 1.3240 C.2 1 UNK 0.2065 3 N 0.1580 -0.5120 0.0550 N.am 1 UNK -0.2752 4 C1 0.9300 -0.7130 -1.2090 C.3 1 UNK 0.0081 5 C2 -1.9500 -2.4910 -0.0270 C.ar 1 UNK -0.0131 6 C3 -1.7720 -3.1960 -1.2170 C.ar 1 UNK -0.0427 7 C4 -1.5150 -4.5670 -1.1830 C.ar 1 UNK -0.0583 8 C5 -1.4360 -5.2310 0.0410 C.ar 1 UNK -0.0615 9 C6 -1.6140 -4.5260 1.2310 C.ar 1 UNK -0.0612 10 C7 -1.8720 -3.1550 1.1970 C.ar 1 UNK -0.0537 11 C8 -1.8490 -2.5170 -2.5470 C.3 1 UNK -0.0391 12 N1 -2.7930 1.6700 -0.0520 N.ar 1 UNK -0.2614 13 C9 -3.8030 0.7470 -0.0920 C.ar 1 UNK 0.0283 14 C10 -3.5380 -0.6300 -0.0840 C.ar 1 UNK -0.0341 15 C11 -2.2180 -1.0660 -0.0350 C.ar 1 UNK 0.0067 16 C12 -1.1860 -0.1360 0.0050 C.ar 1 UNK 0.0616 17 C13 -1.5230 1.2080 -0.0050 C.ar 1 UNK 0.0495 18 H 1.8013 -0.9872 1.3549 H 1 UNK 0.1257 19 H1 0.2943 -0.5251 -2.0489 H 1 UNK 0.0432 20 H2 1.2888 -1.7202 -1.2515 H 1 UNK 0.0432 21 H3 1.7596 -0.0376 -1.2315 H 1 UNK 0.0432 22 H4 -1.3834 -5.0895 -2.0632 H 1 UNK 0.0620 23 H5 -1.2456 -6.2450 0.0661 H 1 UNK 0.0618 24 H6 -1.5550 -5.0179 2.1363 H 1 UNK 0.0618 25 H7 -2.0050 -2.6327 2.0771 H 1 UNK 0.0624 26 H8 -1.6844 -3.2343 -3.3237 H 1 UNK 0.0278 27 H9 -1.1008 -1.7540 -2.6018 H 1 UNK 0.0278 28 H10 -2.8168 -2.0768 -2.6672 H 1 UNK 0.0278 29 H11 -4.7818 1.0719 -0.1289 H 1 UNK 0.0830 30 H12 -4.3125 -1.3113 -0.1141 H 1 UNK 0.0639 31 H13 -0.7573 1.8992 0.0253 H 1 UNK 0.0849 @BOND 1 11 6 1 2 6 7 ar 3 6 5 ar 4 4 3 1 5 7 8 ar 6 13 14 ar 7 13 12 ar 8 14 15 ar 9 12 17 ar 10 15 5 1 11 15 16 ar 12 5 10 ar 13 17 16 ar 14 16 3 1 15 8 9 ar 16 3 2 am 17 10 9 ar 18 2 1 2 19 2 18 1 20 4 19 1 21 4 20 1 22 4 21 1 23 7 22 1 24 8 23 1 25 9 24 1 26 10 25 1 27 11 26 1 28 11 27 1 29 11 28 1 30 13 29 1 31 14 30 1 32 17 31 1 @MOLECULE FDBF04019 19 19 0 0 0 SMALL GASTEIGER @ATOM 1 N 6.1710 -0.6230 -3.0050 N.pl3 1 UNK -0.2504 2 N1 3.8710 -2.0670 -0.6190 N.3 1 UNK -0.1534 3 N2 4.8150 -2.1000 -1.7200 N.pl3 1 UNK -0.1471 4 C 5.2810 -0.8320 -2.0110 C.2 1 UNK 0.2705 5 C1 4.6580 0.0480 -1.1140 C.2 1 UNK 0.0194 6 C2 3.7930 -0.7360 -0.2660 C.3 1 UNK 0.0617 7 C3 5.1870 -3.3250 -2.3950 C.3 1 UNK 0.0892 8 C4 3.1440 -3.2230 -0.0030 C.3 1 UNK 0.0253 9 H 6.5012 -1.3822 -3.5378 H 1 UNK 0.2882 10 H1 6.4896 0.2885 -3.1968 H 1 UNK 0.2882 11 H2 4.7936 1.0701 -1.0687 H 1 UNK 0.0664 12 H3 2.7842 -0.3976 -0.3784 H 1 UNK 0.0509 13 H4 4.1009 -0.6228 0.7525 H 1 UNK 0.0509 14 H5 5.8924 -3.1056 -3.1691 H 1 UNK 0.0708 15 H6 4.3158 -3.7749 -2.8233 H 1 UNK 0.0708 16 H7 5.6279 -4.0001 -1.6916 H 1 UNK 0.0708 17 H8 3.4219 -4.1268 -0.5038 H 1 UNK 0.0427 18 H9 2.0889 -3.0724 -0.0982 H 1 UNK 0.0427 19 H10 3.4019 -3.2954 1.0329 H 1 UNK 0.0427 @BOND 1 1 4 1 2 7 3 1 3 4 3 1 4 4 5 2 5 3 2 1 6 5 6 1 7 2 6 1 8 2 8 1 9 1 9 1 10 1 10 1 11 5 11 1 12 6 12 1 13 6 13 1 14 7 14 1 15 7 15 1 16 7 16 1 17 8 17 1 18 8 18 1 19 8 19 1 @MOLECULE FDBF04020 14 14 0 0 0 SMALL GASTEIGER @ATOM 1 N 6.1710 -0.6230 -3.0050 N.pl3 1 UNK -0.3433 2 N1 3.8710 -2.0670 -0.6190 N.ar 1 UNK -0.1782 3 N2 4.8150 -2.1000 -1.7200 N.ar 1 UNK -0.2541 4 C 5.2810 -0.8320 -2.0110 C.ar 1 UNK 0.1140 5 C1 4.6580 0.0480 -1.1140 C.ar 1 UNK -0.0027 6 C2 3.7930 -0.7360 -0.2660 C.ar 1 UNK 0.0512 7 C3 5.1870 -3.3250 -2.3950 C.3 1 UNK 0.0322 8 H 6.5012 -1.3822 -3.5378 H 1 UNK 0.1437 9 H1 6.4896 0.2885 -3.1968 H 1 UNK 0.1437 10 H2 4.7936 1.0701 -1.0687 H 1 UNK 0.0667 11 H3 3.2037 -0.3572 0.4918 H 1 UNK 0.0848 12 H4 4.6663 -4.1484 -1.9524 H 1 UNK 0.0473 13 H5 6.2418 -3.4779 -2.3009 H 1 UNK 0.0473 14 H6 4.9279 -3.2544 -3.4307 H 1 UNK 0.0473 @BOND 1 1 4 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 1 8 1 9 1 9 1 10 5 10 1 11 6 11 1 12 7 12 1 13 7 13 1 14 7 14 1 @MOLECULE FDBF04021 23 23 0 0 0 SMALL GASTEIGER @ATOM 1 O -7.6600 -1.7060 -0.1890 O.2 1 UNK -0.2706 2 C -6.5610 -1.2760 -0.5420 C.2 1 UNK 0.2389 3 N -5.3730 -1.4670 0.1580 N.am 1 UNK -0.2980 4 C1 -4.0400 -0.9820 -0.2300 C.3 1 UNK 0.0150 5 C2 -3.4660 -0.0770 0.8740 C.3 1 UNK -0.0371 6 C3 -3.4570 -0.8190 2.2250 C.3 1 UNK -0.0502 7 C4 -4.8430 -1.3790 2.5550 C.3 1 UNK -0.0371 8 C5 -5.3890 -2.2280 1.4090 C.3 1 UNK 0.0150 9 C6 -6.5030 -0.4970 -1.7950 C.2 1 UNK -0.0067 10 C7 -7.3760 -0.7720 -2.7660 C.2 1 UNK -0.0938 11 H -4.1170 -0.4248 -1.1402 H 1 UNK 0.0464 12 H1 -3.3892 -1.8196 -0.3705 H 1 UNK 0.0464 13 H2 -4.0697 0.8024 0.9586 H 1 UNK 0.0280 14 H3 -2.4621 0.1900 0.6175 H 1 UNK 0.0280 15 H4 -3.1626 -0.1379 2.9959 H 1 UNK 0.0266 16 H5 -2.7673 -1.6345 2.1604 H 1 UNK 0.0266 17 H6 -5.5135 -0.5648 2.7350 H 1 UNK 0.0280 18 H7 -4.7573 -1.9997 3.4224 H 1 UNK 0.0280 19 H8 -4.7823 -3.1023 1.2977 H 1 UNK 0.0464 20 H9 -6.3975 -2.5067 1.6331 H 1 UNK 0.0464 21 H10 -5.7991 0.2476 -1.9177 H 1 UNK 0.0663 22 H11 -8.0763 -1.5185 -2.6341 H 1 UNK 0.0536 23 H12 -7.3509 -0.2382 -3.6489 H 1 UNK 0.0536 @BOND 1 1 2 2 2 2 3 am 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 10 9 10 2 11 4 11 1 12 4 12 1 13 5 13 1 14 5 14 1 15 6 15 1 16 6 16 1 17 7 17 1 18 7 18 1 19 8 19 1 20 8 20 1 21 9 21 1 22 10 22 1 23 10 23 1 @MOLECULE FDBF04022 27 29 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.0540 2.1010 -0.2780 C.ar 1 UNK 0.0509 2 C1 0.3910 2.3560 -1.4720 C.ar 1 UNK -0.0377 3 C2 -0.1170 3.6310 -1.7190 C.ar 1 UNK -0.0598 4 C3 0.0430 4.6410 -0.7700 C.ar 1 UNK -0.0616 5 C4 0.7100 4.3760 0.4250 C.ar 1 UNK -0.0598 6 C5 1.2180 3.1000 0.6720 C.ar 1 UNK -0.0377 7 F 5.5170 -0.3500 -1.1680 F 1 UNK -0.2046 8 C6 4.6620 -1.2340 -0.6350 C.ar 1 UNK 0.1378 9 C7 3.3700 -0.8580 -0.2480 C.ar 1 UNK 0.1003 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 -0.2670 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 -0.2365 15 C10 2.4940 -1.7900 0.3070 C.ar 1 UNK 0.0806 16 C11 2.9250 -3.1110 0.4730 C.ar 1 UNK -0.0353 17 C12 4.2120 -3.4910 0.0890 C.ar 1 UNK -0.0570 18 C13 5.0800 -2.5530 -0.4640 C.ar 1 UNK -0.0256 19 H 0.2752 1.6064 -2.1718 H 1 UNK 0.0638 20 H1 -0.6111 3.8273 -2.6035 H 1 UNK 0.0618 21 H2 -0.3326 5.5847 -0.9528 H 1 UNK 0.0618 22 H3 0.8281 5.1233 1.1269 H 1 UNK 0.0618 23 H4 1.7126 2.9002 1.5554 H 1 UNK 0.0638 24 H5 -0.1338 0.0348 0.9141 H 1 UNK 0.1033 25 H6 2.2859 -3.8101 0.8828 H 1 UNK 0.0639 26 H7 4.5205 -4.4677 0.2150 H 1 UNK 0.0619 27 H8 6.0318 -2.8339 -0.7470 H 1 UNK 0.0646 @BOND 1 3 2 ar 2 3 4 ar 3 2 1 ar 4 7 8 1 5 11 10 2 6 4 5 ar 7 8 18 ar 8 8 9 ar 9 18 17 ar 10 10 9 ar 11 10 12 ar 12 1 12 1 13 1 6 ar 14 9 15 ar 15 12 13 ar 16 17 16 ar 17 15 16 ar 18 15 14 ar 19 5 6 ar 20 13 14 ar 21 2 19 1 22 3 20 1 23 4 21 1 24 5 22 1 25 6 23 1 26 13 24 1 27 16 25 1 28 17 26 1 29 18 27 1 @MOLECULE FDBF04023 20 21 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.5560 0.1110 1.1470 C.3 1 UNK -0.0064 2 F 5.5170 -0.3500 -1.1680 F 1 UNK -0.2046 3 C1 4.6620 -1.2340 -0.6350 C.ar 1 UNK 0.1377 4 C2 3.3700 -0.8580 -0.2480 C.ar 1 UNK 0.0997 5 C3 2.8990 0.5290 -0.4450 C.ar 1 UNK 0.2620 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 -0.3105 8 C4 0.8080 -0.2150 0.5740 C.ar 1 UNK 0.1072 9 N1 1.2060 -1.4410 0.7270 N.ar 1 UNK -0.2339 10 C5 2.4940 -1.7900 0.3070 C.ar 1 UNK 0.0809 11 C6 2.9250 -3.1110 0.4730 C.ar 1 UNK -0.0353 12 C7 4.2120 -3.4910 0.0890 C.ar 1 UNK -0.0570 13 C8 5.0800 -2.5530 -0.4640 C.ar 1 UNK -0.0256 14 H -0.7821 1.1410 0.9657 H 1 UNK 0.0307 15 H1 -0.5534 -0.0734 2.2010 H 1 UNK 0.0307 16 H2 -1.2958 -0.5043 0.6790 H 1 UNK 0.0307 17 H3 1.1921 1.6841 -0.1509 H 1 UNK 0.1700 18 H4 2.2859 -3.8101 0.8828 H 1 UNK 0.0639 19 H5 4.5205 -4.4677 0.2150 H 1 UNK 0.0619 20 H6 6.0318 -2.8339 -0.7470 H 1 UNK 0.0646 @BOND 1 2 3 1 2 6 5 2 3 3 13 ar 4 3 4 ar 5 13 12 ar 6 5 4 ar 7 5 7 ar 8 4 10 ar 9 7 8 ar 10 12 11 ar 11 10 11 ar 12 10 9 ar 13 8 9 ar 14 8 1 1 15 1 14 1 16 1 15 1 17 1 16 1 18 7 17 1 19 11 18 1 20 12 19 1 21 13 20 1 @MOLECULE FDBF04028 17 18 0 0 0 SMALL GASTEIGER @ATOM 1 F 5.5170 -0.3500 -1.1680 F 1 UNK -0.2046 2 C 4.6620 -1.2340 -0.6350 C.ar 1 UNK 0.1377 3 C1 3.3700 -0.8580 -0.2480 C.ar 1 UNK 0.0997 4 C2 2.8990 0.5290 -0.4450 C.ar 1 UNK 0.2618 5 O 3.6530 1.3280 -0.9960 O.2 1 UNK -0.2671 6 N 1.5770 0.7870 -0.0230 N.ar 1 UNK -0.3129 7 C3 0.8080 -0.2150 0.5740 C.ar 1 UNK 0.0966 8 N1 1.2060 -1.4410 0.7270 N.ar 1 UNK -0.2371 9 C4 2.4940 -1.7900 0.3070 C.ar 1 UNK 0.0806 10 C5 2.9250 -3.1110 0.4730 C.ar 1 UNK -0.0353 11 C6 4.2120 -3.4910 0.0890 C.ar 1 UNK -0.0570 12 C7 5.0800 -2.5530 -0.4640 C.ar 1 UNK -0.0256 13 H 1.1921 1.6841 -0.1509 H 1 UNK 0.1698 14 H1 -0.1338 0.0348 0.9141 H 1 UNK 0.1028 15 H2 2.2859 -3.8101 0.8828 H 1 UNK 0.0639 16 H3 4.5205 -4.4677 0.2150 H 1 UNK 0.0619 17 H4 6.0318 -2.8339 -0.7470 H 1 UNK 0.0646 @BOND 1 1 2 1 2 2 3 ar 3 2 12 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 8 9 ar 11 9 10 ar 12 10 11 ar 13 11 12 ar 14 6 13 1 15 7 14 1 16 10 15 1 17 11 16 1 18 12 17 1 @MOLECULE FDBF04029 19 20 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.0360 -0.2990 0.6930 C.3 1 UNK 0.0163 2 C1 3.6820 0.8530 -0.1360 C.3 1 UNK -0.0354 3 C2 3.2030 2.3070 0.2080 C.3 1 UNK -0.0316 4 C3 1.7580 2.4560 0.7800 C.3 1 UNK 0.0404 5 C4 1.7080 1.4010 1.9000 C.3 1 UNK 0.0346 6 N 1.7600 0.3090 0.9590 N.am 1 UNK -0.2839 7 C5 0.9310 0.5050 -0.0730 C.2 1 UNK 0.3025 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 -0.2949 10 H 3.5800 -0.5012 1.5919 H 1 UNK 0.0465 11 H1 3.0012 -1.2527 0.2091 H 1 UNK 0.0465 12 H2 3.4652 0.6736 -1.1683 H 1 UNK 0.0281 13 H3 4.7241 0.8302 0.1057 H 1 UNK 0.0281 14 H4 3.2569 2.8864 -0.6900 H 1 UNK 0.0284 15 H5 3.8502 2.6361 0.9939 H 1 UNK 0.0284 16 H6 1.5488 3.4800 1.0091 H 1 UNK 0.0514 17 H7 0.8048 1.4286 2.4731 H 1 UNK 0.0483 18 H8 2.4313 1.4438 2.6874 H 1 UNK 0.0483 19 H9 0.1904 2.3173 -0.7240 H 1 UNK 0.1506 @BOND 1 1 2 1 2 1 6 1 3 2 3 1 4 3 4 1 5 4 5 1 6 4 9 1 7 5 6 1 8 6 7 am 9 7 8 2 10 7 9 am 11 1 10 1 12 1 11 1 13 2 12 1 14 2 13 1 15 3 14 1 16 3 15 1 17 4 16 1 18 5 17 1 19 5 18 1 20 9 19 1 @MOLECULE FDBF04030 12 12 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 0.2126 3 N1 18.0440 -6.0720 0.3230 N.ar 1 UNK -0.2216 4 C1 16.8920 -5.3930 0.4880 C.ar 1 UNK 0.0509 5 C2 16.9340 -4.0500 0.8730 C.ar 1 UNK 0.0772 6 C3 18.1830 -3.4410 1.0080 C.ar 1 UNK 0.0509 7 Cl 15.4720 -3.1390 1.1920 Cl 1 UNK -0.0804 8 N2 20.4020 -6.1450 0.3160 N.pl3 1 UNK -0.3275 9 H 15.9856 -5.8609 0.3313 H 1 UNK 0.0846 10 H1 18.2479 -2.4435 1.2645 H 1 UNK 0.0846 11 H2 20.3861 -7.1008 0.0808 H 1 UNK 0.1452 12 H3 21.2625 -5.6809 0.4320 H 1 UNK 0.1452 @BOND 1 8 2 1 2 3 2 ar 3 3 4 ar 4 2 1 ar 5 4 5 ar 6 1 6 ar 7 5 6 ar 8 5 7 1 9 4 9 1 10 6 10 1 11 8 11 1 12 8 12 1 @MOLECULE FDBF04031 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 N 19.3040 -4.1610 0.8020 N.ar 1 UNK -0.2421 2 C 19.2410 -5.4690 0.4800 C.ar 1 UNK 0.1181 3 N1 18.0440 -6.0720 0.3230 N.ar 1 UNK -0.2197 4 C1 16.8920 -5.3930 0.4880 C.ar 1 UNK 0.1378 5 C2 16.9340 -4.0500 0.8730 C.ar 1 UNK 0.0984 6 C3 18.1830 -3.4410 1.0080 C.ar 1 UNK 0.0509 7 Cl 15.4720 -3.1390 1.1920 Cl 1 UNK -0.0784 8 N2 15.7180 -6.0310 0.2820 N.pl3 1 UNK -0.3419 9 H 20.1105 -6.0103 0.3533 H 1 UNK 0.1047 10 H1 18.2479 -2.4435 1.2645 H 1 UNK 0.0846 11 H2 15.7130 -6.9775 0.0112 H 1 UNK 0.1437 12 H3 14.8681 -5.5491 0.4028 H 1 UNK 0.1437 @BOND 1 8 4 1 2 3 2 ar 3 3 4 ar 4 2 1 ar 5 4 5 ar 6 1 6 ar 7 5 6 ar 8 5 7 1 9 2 9 1 10 6 10 1 11 8 11 1 12 8 12 1 @MOLECULE FDBF04032 15 14 0 0 0 SMALL GASTEIGER @ATOM 1 S 13.0100 -7.0440 0.9440 S.3 1 UNK -0.0999 2 O 13.0910 -8.4010 0.4400 O.3 1 UNK -0.2805 3 O1 13.7770 -6.6780 2.1190 O.3 1 UNK -0.2805 4 C 11.2780 -6.6580 1.2690 C.3 1 UNK 0.0633 5 C1 10.3810 -7.0550 0.0810 C.3 1 UNK -0.0435 6 C2 11.1110 -5.1600 1.5870 C.3 1 UNK -0.0435 7 H 12.5262 -8.4891 -0.3436 H 1 UNK 0.2418 8 H1 14.7143 -6.8767 1.9681 H 1 UNK 0.2418 9 H2 10.9703 -7.2298 2.1195 H 1 UNK 0.0526 10 H3 10.6682 -6.4962 -0.7851 H 1 UNK 0.0248 11 H4 9.3595 -6.8437 0.3192 H 1 UNK 0.0248 12 H5 10.4923 -8.1008 -0.1161 H 1 UNK 0.0248 13 H6 11.4165 -4.5797 0.7415 H 1 UNK 0.0248 14 H7 11.7160 -4.9051 2.4319 H 1 UNK 0.0248 15 H8 10.0845 -4.9547 1.8084 H 1 UNK 0.0248 @BOND 1 5 4 1 2 2 1 1 3 1 4 1 4 1 3 1 5 4 6 1 6 2 7 1 7 3 8 1 8 4 9 1 9 5 10 1 10 5 11 1 11 5 12 1 12 6 13 1 13 6 14 1 14 6 15 1 @MOLECULE FDBF04033 18 18 0 0 0 SMALL GASTEIGER @ATOM 1 N 20.4020 -6.1450 0.3160 N.pl3 1 UNK -0.3551 2 C 20.4870 -7.4930 0.2300 C.ar 1 UNK 0.0668 3 C1 19.4330 -8.3170 0.6390 C.ar 1 UNK -0.0346 4 C2 19.5350 -9.7070 0.5430 C.ar 1 UNK -0.0485 5 C3 18.3670 -10.5790 0.9950 C.3 1 UNK -0.0396 6 C4 20.7020 -10.2830 0.0350 C.ar 1 UNK -0.0553 7 C5 21.7570 -9.4610 -0.3700 C.ar 1 UNK -0.0181 8 C6 21.6570 -8.0700 -0.2710 C.ar 1 UNK 0.1374 9 O 22.7130 -7.2470 -0.6710 O.3 1 UNK -0.5049 10 H 21.1562 -5.5845 0.0223 H 1 UNK 0.1424 11 H1 19.5860 -5.7250 0.6723 H 1 UNK 0.1424 12 H2 18.5707 -7.8934 1.0158 H 1 UNK 0.0640 13 H3 18.6153 -11.6099 0.8520 H 1 UNK 0.0278 14 H4 17.4982 -10.3382 0.4188 H 1 UNK 0.0278 15 H5 18.1686 -10.4003 2.0311 H 1 UNK 0.0278 16 H6 20.7844 -11.3089 -0.0407 H 1 UNK 0.0621 17 H7 22.6192 -9.8853 -0.7462 H 1 UNK 0.0655 18 H8 23.5008 -7.6262 -1.0080 H 1 UNK 0.2922 @BOND 1 9 8 1 2 7 8 ar 3 7 6 ar 4 8 2 ar 5 6 4 ar 6 2 1 1 7 2 3 ar 8 4 3 ar 9 4 5 1 10 1 10 1 11 1 11 1 12 3 12 1 13 5 13 1 14 5 14 1 15 5 15 1 16 6 16 1 17 7 17 1 18 9 18 1 @MOLECULE FDBF04035 25 26 0 0 0 SMALL GASTEIGER @ATOM 1 N 19.3040 -4.1610 0.8020 N.ar 1 UNK -0.2212 2 C 19.2410 -5.4690 0.4800 C.ar 1 UNK 0.2195 3 N1 18.0440 -6.0720 0.3230 N.ar 1 UNK -0.2212 4 C1 16.8920 -5.3930 0.4880 C.ar 1 UNK 0.0510 5 C2 16.9340 -4.0500 0.8730 C.ar 1 UNK 0.0772 6 C3 18.1830 -3.4410 1.0080 C.ar 1 UNK 0.0510 7 Cl 15.4720 -3.1390 1.1920 Cl 1 UNK -0.0804 8 N2 20.4020 -6.1450 0.3160 N.pl3 1 UNK -0.2836 9 C4 20.4870 -7.4930 0.2300 C.ar 1 UNK 0.0338 10 C5 19.4330 -8.3170 0.6390 C.ar 1 UNK -0.0376 11 C6 19.5350 -9.7070 0.5430 C.ar 1 UNK -0.0487 12 C7 18.3670 -10.5790 0.9950 C.3 1 UNK -0.0397 13 C8 20.7020 -10.2830 0.0350 C.ar 1 UNK -0.0587 14 C9 21.7570 -9.4610 -0.3700 C.ar 1 UNK -0.0598 15 C10 21.6570 -8.0700 -0.2710 C.ar 1 UNK -0.0405 16 H 15.9856 -5.8609 0.3313 H 1 UNK 0.0846 17 H1 18.2479 -2.4435 1.2645 H 1 UNK 0.0846 18 H2 21.2354 -5.6245 0.2556 H 1 UNK 0.1550 19 H3 18.5707 -7.8934 1.0158 H 1 UNK 0.0639 20 H4 18.6153 -11.6099 0.8520 H 1 UNK 0.0278 21 H5 17.4982 -10.3382 0.4188 H 1 UNK 0.0278 22 H6 18.1686 -10.4003 2.0311 H 1 UNK 0.0278 23 H7 20.7844 -11.3089 -0.0407 H 1 UNK 0.0620 24 H8 22.6192 -9.8853 -0.7462 H 1 UNK 0.0618 25 H9 22.4441 -7.4717 -0.5668 H 1 UNK 0.0636 @BOND 1 14 15 ar 2 14 13 ar 3 15 9 ar 4 13 11 ar 5 9 8 1 6 9 10 ar 7 8 2 1 8 3 2 ar 9 3 4 ar 10 2 1 ar 11 4 5 ar 12 11 10 ar 13 11 12 1 14 1 6 ar 15 5 6 ar 16 5 7 1 17 4 16 1 18 6 17 1 19 8 18 1 20 10 19 1 21 12 20 1 22 12 21 1 23 12 22 1 24 13 23 1 25 14 24 1 26 15 25 1 @MOLECULE FDBF04036 24 24 0 0 0 SMALL GASTEIGER @ATOM 1 S 13.0100 -7.0440 0.9440 S.O2 1 UNK -0.0008 2 O 13.0910 -8.4010 0.4400 O.2 1 UNK -0.1691 3 O1 13.7770 -6.6780 2.1190 O.2 1 UNK -0.1691 4 C 11.2780 -6.6580 1.2690 C.3 1 UNK 0.0764 5 C1 10.3810 -7.0550 0.0810 C.3 1 UNK -0.0427 6 C2 11.1110 -5.1600 1.5870 C.3 1 UNK -0.0427 7 C3 14.7680 -5.5470 -0.5500 C.ar 1 UNK -0.0369 8 C4 13.4350 -5.9300 -0.3730 C.ar 1 UNK 0.0885 9 C5 12.4580 -5.4650 -1.2570 C.ar 1 UNK -0.0369 10 C6 12.7970 -4.5880 -2.2890 C.ar 1 UNK -0.0600 11 C7 14.1240 -4.1830 -2.4490 C.ar 1 UNK -0.0616 12 C8 15.1080 -4.6710 -1.5850 C.ar 1 UNK -0.0600 13 H 10.9703 -7.2298 2.1195 H 1 UNK 0.0534 14 H1 10.6682 -6.4962 -0.7851 H 1 UNK 0.0248 15 H2 9.3595 -6.8437 0.3192 H 1 UNK 0.0248 16 H3 10.4923 -8.1008 -0.1161 H 1 UNK 0.0248 17 H4 11.4165 -4.5797 0.7415 H 1 UNK 0.0248 18 H5 11.7160 -4.9051 2.4319 H 1 UNK 0.0248 19 H6 10.0845 -4.9547 1.8084 H 1 UNK 0.0248 20 H7 15.4989 -5.9100 0.0817 H 1 UNK 0.0636 21 H8 11.4790 -5.7720 -1.1463 H 1 UNK 0.0636 22 H9 12.0688 -4.2398 -2.9321 H 1 UNK 0.0618 23 H10 14.3771 -3.5254 -3.2030 H 1 UNK 0.0618 24 H11 16.0909 -4.3831 -1.7117 H 1 UNK 0.0618 @BOND 1 11 10 ar 2 11 12 ar 3 10 9 ar 4 12 7 ar 5 9 8 ar 6 7 8 ar 7 8 1 1 8 5 4 1 9 2 1 2 10 1 4 1 11 1 3 2 12 4 6 1 13 4 13 1 14 5 14 1 15 5 15 1 16 5 16 1 17 6 17 1 18 6 18 1 19 6 19 1 20 7 20 1 21 9 21 1 22 10 22 1 23 11 23 1 24 12 24 1 @MOLECULE FDBF04038 25 25 0 0 0 SMALL GASTEIGER @ATOM 1 C 20.4870 -7.4930 0.2300 C.ar 1 UNK -0.0197 2 C1 19.4330 -8.3170 0.6390 C.ar 1 UNK -0.0554 3 C2 19.5350 -9.7070 0.5430 C.ar 1 UNK -0.0502 4 C3 18.3670 -10.5790 0.9950 C.3 1 UNK -0.0397 5 C4 20.7020 -10.2830 0.0350 C.ar 1 UNK -0.0554 6 C5 21.7570 -9.4610 -0.3700 C.ar 1 UNK -0.0197 7 C6 21.6570 -8.0700 -0.2710 C.ar 1 UNK 0.1209 8 O 22.7130 -7.2470 -0.6710 O.3 1 UNK -0.4894 9 C7 23.9590 -7.9080 -0.9330 C.3 1 UNK 0.0946 10 C8 24.5420 -8.4920 0.3690 C.3 1 UNK -0.0281 11 C9 24.9560 -6.8910 -1.5160 C.3 1 UNK -0.0281 12 H 20.4011 -6.4668 0.2978 H 1 UNK 0.0654 13 H1 18.5707 -7.8934 1.0158 H 1 UNK 0.0621 14 H2 18.6153 -11.6099 0.8520 H 1 UNK 0.0278 15 H3 17.4982 -10.3382 0.4188 H 1 UNK 0.0278 16 H4 18.1686 -10.4003 2.0311 H 1 UNK 0.0278 17 H5 20.7844 -11.3089 -0.0407 H 1 UNK 0.0621 18 H6 22.6192 -9.8853 -0.7462 H 1 UNK 0.0654 19 H7 23.7902 -8.7040 -1.6279 H 1 UNK 0.0727 20 H8 24.7135 -7.7012 1.0691 H 1 UNK 0.0265 21 H9 25.4667 -8.9862 0.1555 H 1 UNK 0.0265 22 H10 23.8504 -9.1939 0.7861 H 1 UNK 0.0265 23 H11 25.1144 -6.1022 -0.8106 H 1 UNK 0.0265 24 H12 24.5609 -6.4841 -2.4233 H 1 UNK 0.0265 25 H13 25.8859 -7.3796 -1.7195 H 1 UNK 0.0265 @BOND 1 11 9 1 2 9 8 1 3 9 10 1 4 8 7 1 5 6 7 ar 6 6 5 ar 7 7 1 ar 8 5 3 ar 9 1 2 ar 10 3 2 ar 11 3 4 1 12 1 12 1 13 2 13 1 14 4 14 1 15 4 15 1 16 4 16 1 17 5 17 1 18 6 18 1 19 9 19 1 20 10 20 1 21 10 21 1 22 10 22 1 23 11 23 1 24 11 24 1 25 11 25 1 @MOLECULE FDBF04039 22 23 0 0 0 SMALL GASTEIGER @ATOM 1 N 19.3040 -4.1610 0.8020 N.ar 1 UNK -0.2421 2 C 19.2410 -5.4690 0.4800 C.ar 1 UNK 0.1181 3 N1 18.0440 -6.0720 0.3230 N.ar 1 UNK -0.2191 4 C1 16.8920 -5.3930 0.4880 C.ar 1 UNK 0.1446 5 C2 16.9340 -4.0500 0.8730 C.ar 1 UNK 0.0990 6 C3 18.1830 -3.4410 1.0080 C.ar 1 UNK 0.0510 7 Cl 15.4720 -3.1390 1.1920 Cl 1 UNK -0.0784 8 N2 15.7180 -6.0310 0.2820 N.pl3 1 UNK -0.2982 9 C4 14.7680 -5.5470 -0.5500 C.ar 1 UNK 0.0324 10 C5 13.4350 -5.9300 -0.3730 C.ar 1 UNK -0.0405 11 C6 12.4580 -5.4650 -1.2570 C.ar 1 UNK -0.0600 12 C7 12.7970 -4.5880 -2.2890 C.ar 1 UNK -0.0616 13 C8 14.1240 -4.1830 -2.4490 C.ar 1 UNK -0.0600 14 C9 15.1080 -4.6710 -1.5850 C.ar 1 UNK -0.0405 15 H 20.1105 -6.0103 0.3533 H 1 UNK 0.1047 16 H1 18.2479 -2.4435 1.2645 H 1 UNK 0.0846 17 H2 15.5486 -6.8780 0.7544 H 1 UNK 0.1536 18 H3 13.1739 -6.5533 0.4070 H 1 UNK 0.0636 19 H4 11.4790 -5.7720 -1.1463 H 1 UNK 0.0618 20 H5 12.0688 -4.2398 -2.9321 H 1 UNK 0.0618 21 H6 14.3771 -3.5254 -3.2030 H 1 UNK 0.0618 22 H7 16.0909 -4.3831 -1.7117 H 1 UNK 0.0636 @BOND 1 13 12 ar 2 13 14 ar 3 12 11 ar 4 14 9 ar 5 11 10 ar 6 9 10 ar 7 9 8 1 8 8 4 1 9 3 2 ar 10 3 4 ar 11 2 1 ar 12 4 5 ar 13 1 6 ar 14 5 6 ar 15 5 7 1 16 2 15 1 17 6 16 1 18 8 17 1 19 10 18 1 20 11 19 1 21 12 20 1 22 13 21 1 23 14 22 1 @MOLECULE FDBF04040 27 27 0 0 0 SMALL GASTEIGER @ATOM 1 N 20.4020 -6.1450 0.3160 N.pl3 1 UNK -0.3551 2 C 20.4870 -7.4930 0.2300 C.ar 1 UNK 0.0671 3 C1 19.4330 -8.3170 0.6390 C.ar 1 UNK -0.0346 4 C2 19.5350 -9.7070 0.5430 C.ar 1 UNK -0.0485 5 C3 18.3670 -10.5790 0.9950 C.3 1 UNK -0.0396 6 C4 20.7020 -10.2830 0.0350 C.ar 1 UNK -0.0553 7 C5 21.7570 -9.4610 -0.3700 C.ar 1 UNK -0.0178 8 C6 21.6570 -8.0700 -0.2710 C.ar 1 UNK 0.1414 9 O 22.7130 -7.2470 -0.6710 O.3 1 UNK -0.4875 10 C7 23.9590 -7.9080 -0.9330 C.3 1 UNK 0.0947 11 C8 24.5420 -8.4920 0.3690 C.3 1 UNK -0.0281 12 C9 24.9560 -6.8910 -1.5160 C.3 1 UNK -0.0281 13 H 21.1562 -5.5845 0.0223 H 1 UNK 0.1424 14 H1 19.5860 -5.7250 0.6723 H 1 UNK 0.1424 15 H2 18.5707 -7.8934 1.0158 H 1 UNK 0.0640 16 H3 18.6153 -11.6099 0.8520 H 1 UNK 0.0278 17 H4 17.4982 -10.3382 0.4188 H 1 UNK 0.0278 18 H5 18.1686 -10.4003 2.0311 H 1 UNK 0.0278 19 H6 20.7844 -11.3089 -0.0407 H 1 UNK 0.0621 20 H7 22.6192 -9.8853 -0.7462 H 1 UNK 0.0655 21 H8 23.7902 -8.7040 -1.6279 H 1 UNK 0.0727 22 H9 24.7135 -7.7012 1.0691 H 1 UNK 0.0265 23 H10 25.4667 -8.9862 0.1555 H 1 UNK 0.0265 24 H11 23.8504 -9.1939 0.7861 H 1 UNK 0.0265 25 H12 25.1144 -6.1022 -0.8106 H 1 UNK 0.0265 26 H13 24.5609 -6.4841 -2.4233 H 1 UNK 0.0265 27 H14 25.8859 -7.3796 -1.7195 H 1 UNK 0.0265 @BOND 1 12 10 1 2 10 9 1 3 10 11 1 4 9 8 1 5 7 8 ar 6 7 6 ar 7 8 2 ar 8 6 4 ar 9 2 1 1 10 2 3 ar 11 4 3 ar 12 4 5 1 13 1 13 1 14 1 14 1 15 3 15 1 16 5 16 1 17 5 17 1 18 5 18 1 19 6 19 1 20 7 20 1 21 10 21 1 22 11 22 1 23 11 23 1 24 11 24 1 25 12 25 1 26 12 26 1 27 12 27 1 @MOLECULE FDBF04041 26 27 0 0 0 SMALL GASTEIGER @ATOM 1 N 19.3040 -4.1610 0.8020 N.ar 1 UNK -0.2212 2 C 19.2410 -5.4690 0.4800 C.ar 1 UNK 0.2196 3 N1 18.0440 -6.0720 0.3230 N.ar 1 UNK -0.2212 4 C1 16.8920 -5.3930 0.4880 C.ar 1 UNK 0.0510 5 C2 16.9340 -4.0500 0.8730 C.ar 1 UNK 0.0772 6 C3 18.1830 -3.4410 1.0080 C.ar 1 UNK 0.0510 7 Cl 15.4720 -3.1390 1.1920 Cl 1 UNK -0.0804 8 N2 20.4020 -6.1450 0.3160 N.pl3 1 UNK -0.2807 9 C4 20.4870 -7.4930 0.2300 C.ar 1 UNK 0.0758 10 C5 19.4330 -8.3170 0.6390 C.ar 1 UNK -0.0340 11 C6 19.5350 -9.7070 0.5430 C.ar 1 UNK -0.0485 12 C7 18.3670 -10.5790 0.9950 C.3 1 UNK -0.0396 13 C8 20.7020 -10.2830 0.0350 C.ar 1 UNK -0.0553 14 C9 21.7570 -9.4610 -0.3700 C.ar 1 UNK -0.0181 15 C10 21.6570 -8.0700 -0.2710 C.ar 1 UNK 0.1380 16 O 22.7130 -7.2470 -0.6710 O.3 1 UNK -0.5049 17 H 15.9856 -5.8609 0.3313 H 1 UNK 0.0846 18 H1 18.2479 -2.4435 1.2645 H 1 UNK 0.0846 19 H2 21.2354 -5.6245 0.2556 H 1 UNK 0.1551 20 H3 18.5707 -7.8934 1.0158 H 1 UNK 0.0640 21 H4 18.6153 -11.6099 0.8520 H 1 UNK 0.0278 22 H5 17.4982 -10.3382 0.4188 H 1 UNK 0.0278 23 H6 18.1686 -10.4003 2.0311 H 1 UNK 0.0278 24 H7 20.7844 -11.3089 -0.0407 H 1 UNK 0.0621 25 H8 22.6192 -9.8853 -0.7462 H 1 UNK 0.0655 26 H9 23.5008 -7.6262 -1.0080 H 1 UNK 0.2922 @BOND 1 16 15 1 2 14 15 ar 3 14 13 ar 4 15 9 ar 5 13 11 ar 6 9 8 1 7 9 10 ar 8 8 2 1 9 3 2 ar 10 3 4 ar 11 2 1 ar 12 4 5 ar 13 11 10 ar 14 11 12 1 15 1 6 ar 16 5 6 ar 17 5 7 1 18 4 17 1 19 6 18 1 20 8 19 1 21 10 20 1 22 12 21 1 23 12 22 1 24 12 23 1 25 13 24 1 26 14 25 1 27 16 26 1 @MOLECULE FDBF04042 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 N 19.3040 -4.1610 0.8020 N.ar 1 UNK -0.2423 2 C 19.2410 -5.4690 0.4800 C.ar 1 UNK 0.1160 3 N1 18.0440 -6.0720 0.3230 N.ar 1 UNK -0.2423 4 C1 16.8920 -5.3930 0.4880 C.ar 1 UNK 0.0491 5 C2 16.9340 -4.0500 0.8730 C.ar 1 UNK 0.0771 6 C3 18.1830 -3.4410 1.0080 C.ar 1 UNK 0.0491 7 Cl 15.4720 -3.1390 1.1920 Cl 1 UNK -0.0804 8 H 20.1105 -6.0103 0.3533 H 1 UNK 0.1047 9 H1 15.9856 -5.8609 0.3313 H 1 UNK 0.0845 10 H2 18.2479 -2.4435 1.2645 H 1 UNK 0.0845 @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 2 8 1 9 4 9 1 10 6 10 1 @MOLECULE FDBF04043 17 16 0 0 0 SMALL GASTEIGER @ATOM 1 N 6.8810 -5.9140 1.2560 N.am 1 UNK -0.2997 2 C 5.5800 -5.5550 1.2900 C.2 1 UNK 0.2994 3 N1 4.6650 -6.4980 1.6050 N.am 1 UNK -0.3025 4 C1 5.1120 -7.8500 1.8880 C.3 1 UNK 0.0015 5 O 5.2360 -4.4100 1.0390 O.2 1 UNK -0.2529 6 C2 7.8780 -4.9230 0.8880 C.3 1 UNK 0.0102 7 C3 8.0350 -3.8480 1.9830 C.3 1 UNK -0.0495 8 H 7.1506 -6.8346 1.4775 H 1 UNK 0.1502 9 H1 3.7077 -6.2712 1.6421 H 1 UNK 0.1499 10 H2 6.1770 -7.8997 1.7979 H 1 UNK 0.0426 11 H3 4.6631 -8.5272 1.1917 H 1 UNK 0.0426 12 H4 4.8253 -8.1195 2.8830 H 1 UNK 0.0426 13 H5 7.5784 -4.4499 -0.0237 H 1 UNK 0.0460 14 H6 8.8178 -5.4200 0.7673 H 1 UNK 0.0460 15 H7 7.1039 -3.3387 2.1189 H 1 UNK 0.0245 16 H8 8.7861 -3.1454 1.6880 H 1 UNK 0.0245 17 H9 8.3239 -4.3142 2.9017 H 1 UNK 0.0245 @BOND 1 6 1 1 2 6 7 1 3 5 2 2 4 1 2 am 5 2 3 am 6 3 4 1 7 1 8 1 8 3 9 1 9 4 10 1 10 4 11 1 11 4 12 1 12 6 13 1 13 6 14 1 14 7 15 1 15 7 16 1 16 7 17 1 @MOLECULE FDBF04044 20 19 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.2590 -6.1360 1.6310 C.3 1 UNK 0.0043 2 N 6.8810 -5.9140 1.2560 N.am 1 UNK -0.2995 3 C1 5.5800 -5.5550 1.2900 C.2 1 UNK 0.3017 4 N1 4.6650 -6.4980 1.6050 N.am 1 UNK -0.2918 5 C2 5.1120 -7.8500 1.8880 C.3 1 UNK 0.0043 6 O 5.2360 -4.4100 1.0390 O.2 1 UNK -0.2527 7 C3 7.8780 -4.9230 0.8880 C.3 1 UNK 0.0102 8 C4 8.0350 -3.8480 1.9830 C.3 1 UNK -0.0495 9 H 3.1536 -5.0977 1.3948 H 1 UNK 0.0429 10 H1 2.8608 -6.3221 2.6065 H 1 UNK 0.0429 11 H2 2.7266 -6.7214 0.9108 H 1 UNK 0.0429 12 H3 7.1506 -6.8346 1.4775 H 1 UNK 0.1502 13 H4 6.1785 -7.8958 1.8144 H 1 UNK 0.0429 14 H5 4.6764 -8.5250 1.1812 H 1 UNK 0.0429 15 H6 4.8106 -8.1257 2.8770 H 1 UNK 0.0429 16 H7 7.5784 -4.4499 -0.0237 H 1 UNK 0.0460 17 H8 8.8178 -5.4200 0.7673 H 1 UNK 0.0460 18 H9 7.1039 -3.3387 2.1189 H 1 UNK 0.0245 19 H10 8.7861 -3.1454 1.6880 H 1 UNK 0.0245 20 H11 8.3239 -4.3142 2.9017 H 1 UNK 0.0245 @BOND 1 7 2 1 2 7 8 1 3 6 3 2 4 2 3 am 5 3 4 am 6 4 1 1 7 4 5 1 8 1 9 1 9 1 10 1 10 1 11 1 11 2 12 1 12 5 13 1 13 5 14 1 14 5 15 1 15 7 16 1 16 7 17 1 17 8 18 1 18 8 19 1 19 8 20 1 @MOLECULE FDBF04045 20 19 0 0 0 SMALL GASTEIGER @ATOM 1 C 8.7690 -2.6160 1.4200 C.3 1 UNK -0.0639 2 N 6.8810 -5.9140 1.2560 N.am 1 UNK -0.2994 3 C1 5.5800 -5.5550 1.2900 C.2 1 UNK 0.2994 4 N1 4.6650 -6.4980 1.6050 N.am 1 UNK -0.3025 5 C2 5.1120 -7.8500 1.8880 C.3 1 UNK 0.0015 6 O 5.2360 -4.4100 1.0390 O.2 1 UNK -0.2529 7 C3 7.8780 -4.9230 0.8880 C.3 1 UNK 0.0128 8 C4 8.0350 -3.8480 1.9830 C.3 1 UNK -0.0402 9 H 8.8709 -1.8792 2.1892 H 1 UNK 0.0230 10 H1 8.2071 -2.2070 0.6065 H 1 UNK 0.0230 11 H2 9.7388 -2.9062 1.0733 H 1 UNK 0.0230 12 H3 7.1506 -6.8346 1.4775 H 1 UNK 0.1502 13 H4 3.7077 -6.2712 1.6421 H 1 UNK 0.1499 14 H5 6.1770 -7.8997 1.7979 H 1 UNK 0.0426 15 H6 4.6631 -8.5272 1.1917 H 1 UNK 0.0426 16 H7 4.8253 -8.1195 2.8830 H 1 UNK 0.0426 17 H8 7.5784 -4.4499 -0.0237 H 1 UNK 0.0462 18 H9 8.8178 -5.4200 0.7673 H 1 UNK 0.0462 19 H10 8.5984 -4.2531 2.7974 H 1 UNK 0.0278 20 H11 7.0644 -3.5509 2.3214 H 1 UNK 0.0278 @BOND 1 7 2 1 2 7 8 1 3 6 3 2 4 2 3 am 5 3 4 am 6 1 8 1 7 4 5 1 8 1 9 1 9 1 10 1 10 1 11 1 11 2 12 1 12 4 13 1 13 5 14 1 14 5 15 1 15 5 16 1 16 7 17 1 17 7 18 1 18 8 19 1 19 8 20 1 @MOLECULE FDBF04046 18 17 0 0 0 SMALL GASTEIGER @ATOM 1 C 11.8760 -4.5190 -1.7160 C.3 1 UNK -0.0545 2 C1 11.3610 -5.2960 -0.4850 C.3 1 UNK -0.0652 3 C2 13.2110 -5.0850 -2.2400 C.3 1 UNK -0.0377 4 C3 14.3790 -4.5870 -1.3680 C.3 1 UNK 0.0101 5 N 15.6090 -5.3040 -1.6480 N.am 1 UNK -0.3311 6 C4 16.6330 -5.1950 -0.7810 C.2 1 UNK 0.1249 7 O 17.6650 -5.9650 -1.1380 O.co2 1 UNK -0.5318 8 O1 16.6280 -4.4880 0.2160 O.co2 1 UNK -0.5318 9 H 11.1449 -4.5818 -2.4947 H 1 UNK 0.0263 10 H1 12.0409 -3.5039 -1.4205 H 1 UNK 0.0263 11 H2 11.1877 -6.3169 -0.7545 H 1 UNK 0.0230 12 H3 10.4469 -4.8573 -0.1431 H 1 UNK 0.0230 13 H4 12.0915 -5.2522 0.2956 H 1 UNK 0.0230 14 H5 13.3603 -4.7615 -3.2489 H 1 UNK 0.0280 15 H6 13.1766 -6.1537 -2.2002 H 1 UNK 0.0280 16 H7 14.1249 -4.7256 -0.3379 H 1 UNK 0.0461 17 H8 14.5407 -3.5529 -1.5904 H 1 UNK 0.0461 18 H9 15.6930 -5.8595 -2.4565 H 1 UNK 0.1471 @BOND 1 3 1 1 2 3 4 1 3 1 2 1 4 5 4 1 5 5 6 am 6 7 6 ar 7 6 8 ar 8 1 9 1 9 1 10 1 10 2 11 1 11 2 12 1 12 2 13 1 13 3 14 1 14 3 15 1 15 4 16 1 16 4 17 1 17 5 18 1 @MOLECULE FDBF04047 18 17 0 0 0 SMALL GASTEIGER @ATOM 1 C 11.8760 -4.5190 -1.7160 C.3 1 UNK -0.0376 2 N 10.0250 -4.8140 -0.1940 N.am 1 UNK -0.3153 3 C1 9.2100 -5.5480 0.5880 C.2 1 UNK 0.2002 4 O 9.5000 -6.6450 1.0390 O.2 1 UNK -0.2795 5 C2 11.3610 -5.2960 -0.4850 C.3 1 UNK 0.0198 6 C3 12.2220 -5.0160 0.7650 C.3 1 UNK -0.0466 7 C4 13.2110 -5.0850 -2.2400 C.3 1 UNK -0.0636 8 H 11.1449 -4.5818 -2.4947 H 1 UNK 0.0280 9 H1 12.0409 -3.5039 -1.4205 H 1 UNK 0.0280 10 H2 9.7156 -3.9563 -0.5653 H 1 UNK 0.1487 11 H3 8.2828 -5.1590 0.8204 H 1 UNK 0.1251 12 H4 11.3920 -6.3428 -0.7046 H 1 UNK 0.0495 13 H5 12.1949 -3.9702 0.9898 H 1 UNK 0.0247 14 H6 13.2321 -5.3143 0.5764 H 1 UNK 0.0247 15 H7 11.8358 -5.5694 1.5954 H 1 UNK 0.0247 16 H8 13.0729 -6.1019 -2.5428 H 1 UNK 0.0230 17 H9 13.9463 -5.0407 -1.4640 H 1 UNK 0.0230 18 H10 13.5403 -4.5052 -3.0769 H 1 UNK 0.0230 @BOND 1 7 1 1 2 1 5 1 3 5 2 1 4 5 6 1 5 2 3 am 6 3 4 2 7 1 8 1 8 1 9 1 9 2 10 1 10 3 11 1 11 5 12 1 12 6 13 1 13 6 14 1 14 6 15 1 15 7 16 1 16 7 17 1 17 7 18 1 @MOLECULE FDBF04048 19 18 0 0 0 SMALL GASTEIGER @ATOM 1 C 11.8760 -4.5190 -1.7160 C.3 1 UNK -0.0639 2 C1 13.2110 -5.0850 -2.2400 C.3 1 UNK -0.0401 3 C2 14.3790 -4.5870 -1.3680 C.3 1 UNK 0.0145 4 C3 18.7460 -5.8820 -0.2010 C.3 1 UNK 0.0833 5 N 15.6090 -5.3040 -1.6480 N.am 1 UNK -0.2811 6 C4 16.6330 -5.1950 -0.7810 C.2 1 UNK 0.4000 7 O 17.6650 -5.9650 -1.1380 O.3 1 UNK -0.4537 8 O1 16.6280 -4.4880 0.2160 O.2 1 UNK -0.2265 9 H 11.0736 -4.8720 -2.3296 H 1 UNK 0.0230 10 H1 11.9051 -3.4499 -1.7472 H 1 UNK 0.0230 11 H2 11.7228 -4.8424 -0.7076 H 1 UNK 0.0230 12 H3 13.3603 -4.7615 -3.2489 H 1 UNK 0.0278 13 H4 13.1766 -6.1537 -2.2002 H 1 UNK 0.0278 14 H5 14.1249 -4.7256 -0.3379 H 1 UNK 0.0463 15 H6 14.5407 -3.5529 -1.5904 H 1 UNK 0.0463 16 H7 19.5480 -6.5119 -0.5250 H 1 UNK 0.0661 17 H8 18.4081 -6.2018 0.7626 H 1 UNK 0.0661 18 H9 19.0891 -4.8703 -0.1410 H 1 UNK 0.0661 19 H10 15.6930 -5.8595 -2.4565 H 1 UNK 0.1520 @BOND 1 2 1 1 2 2 3 1 3 5 3 1 4 5 6 am 5 7 6 1 6 7 4 1 7 6 8 2 8 1 9 1 9 1 10 1 10 1 11 1 11 2 12 1 12 2 13 1 13 3 14 1 14 3 15 1 15 4 16 1 16 4 17 1 17 4 18 1 18 5 19 1 @MOLECULE FDBF04049 23 22 0 0 0 SMALL GASTEIGER @ATOM 1 C 8.7690 -2.6160 1.4200 C.3 1 UNK -0.0639 2 C1 7.8780 -4.9230 0.8880 C.3 1 UNK 0.0128 3 C2 3.2590 -6.1360 1.6310 C.3 1 UNK 0.0043 4 N 6.8810 -5.9140 1.2560 N.am 1 UNK -0.2993 5 C3 5.5800 -5.5550 1.2900 C.2 1 UNK 0.3017 6 N1 4.6650 -6.4980 1.6050 N.am 1 UNK -0.2918 7 C4 5.1120 -7.8500 1.8880 C.3 1 UNK 0.0043 8 O 5.2360 -4.4100 1.0390 O.2 1 UNK -0.2527 9 C5 8.0350 -3.8480 1.9830 C.3 1 UNK -0.0402 10 H 8.8709 -1.8792 2.1892 H 1 UNK 0.0230 11 H1 8.2071 -2.2070 0.6065 H 1 UNK 0.0230 12 H2 9.7388 -2.9062 1.0733 H 1 UNK 0.0230 13 H3 7.5784 -4.4499 -0.0237 H 1 UNK 0.0462 14 H4 8.8178 -5.4200 0.7673 H 1 UNK 0.0462 15 H5 3.1536 -5.0977 1.3948 H 1 UNK 0.0429 16 H6 2.8608 -6.3221 2.6065 H 1 UNK 0.0429 17 H7 2.7266 -6.7214 0.9108 H 1 UNK 0.0429 18 H8 7.1506 -6.8346 1.4775 H 1 UNK 0.1502 19 H9 6.1785 -7.8958 1.8144 H 1 UNK 0.0429 20 H10 4.6764 -8.5250 1.1812 H 1 UNK 0.0429 21 H11 4.8106 -8.1257 2.8770 H 1 UNK 0.0429 22 H12 8.5984 -4.2531 2.7974 H 1 UNK 0.0278 23 H13 7.0644 -3.5509 2.3214 H 1 UNK 0.0278 @BOND 1 2 4 1 2 2 9 1 3 8 5 2 4 4 5 am 5 5 6 am 6 1 9 1 7 6 3 1 8 6 7 1 9 1 10 1 10 1 11 1 11 1 12 1 12 2 13 1 13 2 14 1 14 3 15 1 15 3 16 1 16 3 17 1 17 4 18 1 18 7 19 1 19 7 20 1 20 7 21 1 21 9 22 1 22 9 23 1 @MOLECULE FDBF04050 21 20 0 0 0 SMALL GASTEIGER @ATOM 1 C 11.8760 -4.5190 -1.7160 C.3 1 UNK -0.0350 2 N 10.0250 -4.8140 -0.1940 N.am 1 UNK -0.3153 3 C1 9.2100 -5.5480 0.5880 C.2 1 UNK 0.2002 4 O 9.5000 -6.6450 1.0390 O.2 1 UNK -0.2795 5 C2 11.3610 -5.2960 -0.4850 C.3 1 UNK 0.0200 6 C3 12.2220 -5.0160 0.7650 C.3 1 UNK -0.0466 7 C4 13.2110 -5.0850 -2.2400 C.3 1 UNK -0.0542 8 C5 14.3790 -4.5870 -1.3680 C.3 1 UNK -0.0652 9 H 11.1449 -4.5818 -2.4947 H 1 UNK 0.0283 10 H1 12.0409 -3.5039 -1.4205 H 1 UNK 0.0283 11 H2 9.7156 -3.9563 -0.5653 H 1 UNK 0.1487 12 H3 8.2828 -5.1590 0.8204 H 1 UNK 0.1251 13 H4 11.3920 -6.3428 -0.7046 H 1 UNK 0.0495 14 H5 12.1949 -3.9702 0.9898 H 1 UNK 0.0247 15 H6 13.2321 -5.3143 0.5764 H 1 UNK 0.0247 16 H7 11.8358 -5.5694 1.5954 H 1 UNK 0.0247 17 H8 13.3603 -4.7615 -3.2489 H 1 UNK 0.0263 18 H9 13.1766 -6.1537 -2.2002 H 1 UNK 0.0263 19 H10 14.4197 -3.5183 -1.4029 H 1 UNK 0.0230 20 H11 15.2980 -4.9912 -1.7381 H 1 UNK 0.0230 21 H12 14.2306 -4.9055 -0.3573 H 1 UNK 0.0230 @BOND 1 7 1 1 2 7 8 1 3 1 5 1 4 5 2 1 5 5 6 1 6 2 3 am 7 3 4 2 8 1 9 1 9 1 10 1 10 2 11 1 11 3 12 1 12 5 13 1 13 6 14 1 14 6 15 1 15 6 16 1 16 7 17 1 17 7 18 1 18 8 19 1 19 8 20 1 20 8 21 1 @MOLECULE FDBF04051 21 20 0 0 0 SMALL GASTEIGER @ATOM 1 C 11.8760 -4.5190 -1.7160 C.3 1 UNK -0.0376 2 N 10.0250 -4.8140 -0.1940 N.am 1 UNK -0.3130 3 C1 9.2100 -5.5480 0.5880 C.2 1 UNK 0.2101 4 O 9.5000 -6.6450 1.0390 O.2 1 UNK -0.2761 5 C2 11.3610 -5.2960 -0.4850 C.3 1 UNK 0.0200 6 C3 12.2220 -5.0160 0.7650 C.3 1 UNK -0.0466 7 C4 7.8780 -4.9230 0.8880 C.3 1 UNK 0.0122 8 C5 13.2110 -5.0850 -2.2400 C.3 1 UNK -0.0636 9 H 11.1449 -4.5818 -2.4947 H 1 UNK 0.0280 10 H1 12.0409 -3.5039 -1.4205 H 1 UNK 0.0280 11 H2 9.7156 -3.9563 -0.5653 H 1 UNK 0.1489 12 H3 11.3920 -6.3428 -0.7046 H 1 UNK 0.0495 13 H4 12.1949 -3.9702 0.9898 H 1 UNK 0.0247 14 H5 13.2321 -5.3143 0.5764 H 1 UNK 0.0247 15 H6 11.8358 -5.5694 1.5954 H 1 UNK 0.0247 16 H7 7.8146 -3.9698 0.4061 H 1 UNK 0.0322 17 H8 7.7737 -4.7957 1.9453 H 1 UNK 0.0322 18 H9 7.0965 -5.5581 0.5264 H 1 UNK 0.0322 19 H10 13.0729 -6.1019 -2.5428 H 1 UNK 0.0230 20 H11 13.9463 -5.0407 -1.4640 H 1 UNK 0.0230 21 H12 13.5403 -4.5052 -3.0769 H 1 UNK 0.0230 @BOND 1 8 1 1 2 1 5 1 3 5 2 1 4 5 6 1 5 2 3 am 6 3 7 1 7 3 4 2 8 1 9 1 9 1 10 1 10 2 11 1 11 5 12 1 12 6 13 1 13 6 14 1 14 6 15 1 15 7 16 1 16 7 17 1 17 7 18 1 18 8 19 1 19 8 20 1 20 8 21 1 @MOLECULE FDBF04052 21 20 0 0 0 SMALL GASTEIGER @ATOM 1 C 11.8760 -4.5190 -1.7160 C.3 1 UNK -0.0402 2 N 10.0250 -4.8140 -0.1940 N.am 1 UNK -0.3153 3 C1 9.2100 -5.5480 0.5880 C.2 1 UNK 0.2128 4 O 9.5000 -6.6450 1.0390 O.2 1 UNK -0.2758 5 C2 11.3610 -5.2960 -0.4850 C.3 1 UNK 0.0113 6 C3 7.8780 -4.9230 0.8880 C.3 1 UNK 0.0211 7 C4 13.2110 -5.0850 -2.2400 C.3 1 UNK -0.0639 8 C5 8.0350 -3.8480 1.9830 C.3 1 UNK -0.0570 9 H 11.1449 -4.5818 -2.4947 H 1 UNK 0.0278 10 H1 12.0409 -3.5039 -1.4205 H 1 UNK 0.0278 11 H2 9.7156 -3.9563 -0.5653 H 1 UNK 0.1487 12 H3 12.0033 -5.1208 0.3527 H 1 UNK 0.0462 13 H4 11.3481 -6.3478 -0.6812 H 1 UNK 0.0462 14 H5 7.2004 -5.6784 1.2274 H 1 UNK 0.0356 15 H6 7.4959 -4.4661 -0.0009 H 1 UNK 0.0356 16 H7 13.0729 -6.1019 -2.5428 H 1 UNK 0.0230 17 H8 13.9463 -5.0407 -1.4640 H 1 UNK 0.0230 18 H9 13.5403 -4.5052 -3.0769 H 1 UNK 0.0230 19 H10 8.4170 -4.3000 2.8744 H 1 UNK 0.0234 20 H11 7.0825 -3.4054 2.1874 H 1 UNK 0.0234 21 H12 8.7144 -3.0929 1.6467 H 1 UNK 0.0234 @BOND 1 7 1 1 2 1 5 1 3 5 2 1 4 2 3 am 5 3 6 1 6 3 4 2 7 6 8 1 8 1 9 1 9 1 10 1 10 2 11 1 11 5 12 1 12 5 13 1 13 6 14 1 14 6 15 1 15 7 16 1 16 7 17 1 17 7 18 1 18 8 19 1 19 8 20 1 20 8 21 1 @MOLECULE FDBF04053 21 20 0 0 0 SMALL GASTEIGER @ATOM 1 C 11.8760 -4.5190 -1.7160 C.3 1 UNK -0.0542 2 C1 11.3610 -5.2960 -0.4850 C.3 1 UNK -0.0652 3 C2 14.5370 -3.0580 -1.4500 C.3 1 UNK -0.0467 4 C3 13.2110 -5.0850 -2.2400 C.3 1 UNK -0.0351 5 C4 14.3790 -4.5870 -1.3680 C.3 1 UNK 0.0188 6 N 15.6090 -5.3040 -1.6480 N.am 1 UNK -0.3285 7 C5 16.6330 -5.1950 -0.7810 C.2 1 UNK 0.1251 8 O 17.6650 -5.9650 -1.1380 O.co2 1 UNK -0.5318 9 O1 16.6280 -4.4880 0.2160 O.co2 1 UNK -0.5318 10 H 11.1449 -4.5818 -2.4947 H 1 UNK 0.0263 11 H1 12.0409 -3.5039 -1.4205 H 1 UNK 0.0263 12 H2 11.1877 -6.3169 -0.7545 H 1 UNK 0.0230 13 H3 10.4469 -4.8573 -0.1431 H 1 UNK 0.0230 14 H4 12.0915 -5.2522 0.2956 H 1 UNK 0.0230 15 H5 13.5991 -2.5904 -1.2342 H 1 UNK 0.0247 16 H6 14.8537 -2.7845 -2.4348 H 1 UNK 0.0247 17 H7 15.2681 -2.7363 -0.7380 H 1 UNK 0.0247 18 H8 13.3603 -4.7615 -3.2489 H 1 UNK 0.0283 19 H9 13.1766 -6.1537 -2.2002 H 1 UNK 0.0283 20 H10 14.1381 -4.8076 -0.3491 H 1 UNK 0.0495 21 H11 15.6930 -5.8595 -2.4565 H 1 UNK 0.1474 @BOND 1 4 1 1 2 4 5 1 3 1 2 1 4 6 5 1 5 6 7 am 6 3 5 1 7 8 7 ar 8 7 9 ar 9 1 10 1 10 1 11 1 11 2 12 1 12 2 13 1 13 2 14 1 14 3 15 1 15 3 16 1 16 3 17 1 17 4 18 1 18 4 19 1 19 5 20 1 20 6 21 1 @MOLECULE FDBF04054 21 20 0 0 0 SMALL GASTEIGER @ATOM 1 C 11.8760 -4.5190 -1.7160 C.3 1 UNK -0.0469 2 N 10.0250 -4.8140 -0.1940 N.am 1 UNK -0.3130 3 C1 9.2100 -5.5480 0.5880 C.2 1 UNK 0.2130 4 O 9.5000 -6.6450 1.0390 O.2 1 UNK -0.2758 5 C2 11.3610 -5.2960 -0.4850 C.3 1 UNK 0.0175 6 C3 12.2220 -5.0160 0.7650 C.3 1 UNK -0.0469 7 C4 7.8780 -4.9230 0.8880 C.3 1 UNK 0.0211 8 C5 8.0350 -3.8480 1.9830 C.3 1 UNK -0.0570 9 H 11.2564 -4.7375 -2.5605 H 1 UNK 0.0247 10 H1 12.8831 -4.8123 -1.9272 H 1 UNK 0.0247 11 H2 11.8454 -3.4688 -1.5133 H 1 UNK 0.0247 12 H3 9.7156 -3.9563 -0.5653 H 1 UNK 0.1489 13 H4 11.3920 -6.3428 -0.7046 H 1 UNK 0.0493 14 H5 12.1949 -3.9702 0.9898 H 1 UNK 0.0247 15 H6 13.2321 -5.3143 0.5764 H 1 UNK 0.0247 16 H7 11.8358 -5.5694 1.5954 H 1 UNK 0.0247 17 H8 7.2004 -5.6784 1.2274 H 1 UNK 0.0356 18 H9 7.4959 -4.4661 -0.0009 H 1 UNK 0.0356 19 H10 8.4170 -4.3000 2.8744 H 1 UNK 0.0234 20 H11 7.0825 -3.4054 2.1874 H 1 UNK 0.0234 21 H12 8.7144 -3.0929 1.6467 H 1 UNK 0.0234 @BOND 1 1 5 1 2 5 2 1 3 5 6 1 4 2 3 am 5 3 7 1 6 3 4 2 7 7 8 1 8 1 9 1 9 1 10 1 10 1 11 1 11 2 12 1 12 5 13 1 13 6 14 1 14 6 15 1 15 6 16 1 16 7 17 1 17 7 18 1 18 8 19 1 19 8 20 1 20 8 21 1 @MOLECULE FDBF04055 22 21 0 0 0 SMALL GASTEIGER @ATOM 1 C 11.8760 -4.5190 -1.7160 C.3 1 UNK -0.0636 2 C1 14.5370 -3.0580 -1.4500 C.3 1 UNK -0.0465 3 C2 13.2110 -5.0850 -2.2400 C.3 1 UNK -0.0375 4 C3 14.3790 -4.5870 -1.3680 C.3 1 UNK 0.0232 5 C4 18.7460 -5.8820 -0.2010 C.3 1 UNK 0.0833 6 N 15.6090 -5.3040 -1.6480 N.am 1 UNK -0.2786 7 C5 16.6330 -5.1950 -0.7810 C.2 1 UNK 0.4002 8 O 17.6650 -5.9650 -1.1380 O.3 1 UNK -0.4537 9 O1 16.6280 -4.4880 0.2160 O.2 1 UNK -0.2265 10 H 11.0736 -4.8720 -2.3296 H 1 UNK 0.0230 11 H1 11.9051 -3.4499 -1.7472 H 1 UNK 0.0230 12 H2 11.7228 -4.8424 -0.7076 H 1 UNK 0.0230 13 H3 13.5991 -2.5904 -1.2342 H 1 UNK 0.0247 14 H4 14.8537 -2.7845 -2.4348 H 1 UNK 0.0247 15 H5 15.2681 -2.7363 -0.7380 H 1 UNK 0.0247 16 H6 13.3603 -4.7615 -3.2489 H 1 UNK 0.0280 17 H7 13.1766 -6.1537 -2.2002 H 1 UNK 0.0280 18 H8 14.1381 -4.8076 -0.3491 H 1 UNK 0.0496 19 H9 19.5480 -6.5119 -0.5250 H 1 UNK 0.0661 20 H10 18.4081 -6.2018 0.7626 H 1 UNK 0.0661 21 H11 19.0891 -4.8703 -0.1410 H 1 UNK 0.0661 22 H12 15.6930 -5.8595 -2.4565 H 1 UNK 0.1523 @BOND 1 3 1 1 2 3 4 1 3 6 4 1 4 6 7 am 5 2 4 1 6 8 7 1 7 8 5 1 8 7 9 2 9 1 10 1 10 1 11 1 11 1 12 1 12 2 13 1 13 2 14 1 14 2 15 1 15 3 16 1 16 3 17 1 17 4 18 1 18 5 19 1 19 5 20 1 20 5 21 1 21 6 22 1 @MOLECULE FDBF04056 24 23 0 0 0 SMALL GASTEIGER @ATOM 1 C 11.8760 -4.5190 -1.7160 C.3 1 UNK -0.0350 2 N 10.0250 -4.8140 -0.1940 N.am 1 UNK -0.3129 3 C1 9.2100 -5.5480 0.5880 C.2 1 UNK 0.2101 4 O 9.5000 -6.6450 1.0390 O.2 1 UNK -0.2761 5 C2 11.3610 -5.2960 -0.4850 C.3 1 UNK 0.0203 6 C3 12.2220 -5.0160 0.7650 C.3 1 UNK -0.0466 7 C4 7.8780 -4.9230 0.8880 C.3 1 UNK 0.0122 8 C5 13.2110 -5.0850 -2.2400 C.3 1 UNK -0.0542 9 C6 14.3790 -4.5870 -1.3680 C.3 1 UNK -0.0652 10 H 11.1449 -4.5818 -2.4947 H 1 UNK 0.0283 11 H1 12.0409 -3.5039 -1.4205 H 1 UNK 0.0283 12 H2 9.7156 -3.9563 -0.5653 H 1 UNK 0.1489 13 H3 11.3920 -6.3428 -0.7046 H 1 UNK 0.0495 14 H4 12.1949 -3.9702 0.9898 H 1 UNK 0.0247 15 H5 13.2321 -5.3143 0.5764 H 1 UNK 0.0247 16 H6 11.8358 -5.5694 1.5954 H 1 UNK 0.0247 17 H7 7.8146 -3.9698 0.4061 H 1 UNK 0.0322 18 H8 7.7737 -4.7957 1.9453 H 1 UNK 0.0322 19 H9 7.0965 -5.5581 0.5264 H 1 UNK 0.0322 20 H10 13.3603 -4.7615 -3.2489 H 1 UNK 0.0263 21 H11 13.1766 -6.1537 -2.2002 H 1 UNK 0.0263 22 H12 14.4197 -3.5183 -1.4029 H 1 UNK 0.0230 23 H13 15.2980 -4.9912 -1.7381 H 1 UNK 0.0230 24 H14 14.2306 -4.9055 -0.3573 H 1 UNK 0.0230 @BOND 1 8 1 1 2 8 9 1 3 1 5 1 4 5 2 1 5 5 6 1 6 2 3 am 7 3 7 1 8 3 4 2 9 1 10 1 10 1 11 1 11 2 12 1 12 5 13 1 13 6 14 1 14 6 15 1 15 6 16 1 16 7 17 1 17 7 18 1 18 7 19 1 19 8 20 1 20 8 21 1 21 9 22 1 22 9 23 1 23 9 24 1 @MOLECULE FDBF04057 24 23 0 0 0 SMALL GASTEIGER @ATOM 1 C 11.8760 -4.5190 -1.7160 C.3 1 UNK -0.0376 2 N 10.0250 -4.8140 -0.1940 N.am 1 UNK -0.3127 3 C1 9.2100 -5.5480 0.5880 C.2 1 UNK 0.2130 4 O 9.5000 -6.6450 1.0390 O.2 1 UNK -0.2758 5 C2 11.3610 -5.2960 -0.4850 C.3 1 UNK 0.0200 6 C3 12.2220 -5.0160 0.7650 C.3 1 UNK -0.0466 7 C4 7.8780 -4.9230 0.8880 C.3 1 UNK 0.0211 8 C5 13.2110 -5.0850 -2.2400 C.3 1 UNK -0.0636 9 C6 8.0350 -3.8480 1.9830 C.3 1 UNK -0.0570 10 H 11.1449 -4.5818 -2.4947 H 1 UNK 0.0280 11 H1 12.0409 -3.5039 -1.4205 H 1 UNK 0.0280 12 H2 9.7156 -3.9563 -0.5653 H 1 UNK 0.1490 13 H3 11.3920 -6.3428 -0.7046 H 1 UNK 0.0495 14 H4 12.1949 -3.9702 0.9898 H 1 UNK 0.0247 15 H5 13.2321 -5.3143 0.5764 H 1 UNK 0.0247 16 H6 11.8358 -5.5694 1.5954 H 1 UNK 0.0247 17 H7 7.2004 -5.6784 1.2274 H 1 UNK 0.0356 18 H8 7.4959 -4.4661 -0.0009 H 1 UNK 0.0356 19 H9 13.0729 -6.1019 -2.5428 H 1 UNK 0.0230 20 H10 13.9463 -5.0407 -1.4640 H 1 UNK 0.0230 21 H11 13.5403 -4.5052 -3.0769 H 1 UNK 0.0230 22 H12 8.4170 -4.3000 2.8744 H 1 UNK 0.0234 23 H13 7.0825 -3.4054 2.1874 H 1 UNK 0.0234 24 H14 8.7144 -3.0929 1.6467 H 1 UNK 0.0234 @BOND 1 8 1 1 2 1 5 1 3 5 2 1 4 5 6 1 5 2 3 am 6 3 7 1 7 3 4 2 8 7 9 1 9 1 10 1 10 1 11 1 11 2 12 1 12 5 13 1 13 6 14 1 14 6 15 1 15 6 16 1 16 7 17 1 17 7 18 1 18 8 19 1 19 8 20 1 20 8 21 1 21 9 22 1 22 9 23 1 23 9 24 1 @MOLECULE FDBF04058 24 23 0 0 0 SMALL GASTEIGER @ATOM 1 C 11.8760 -4.5190 -1.7160 C.3 1 UNK -0.0469 2 N 10.0250 -4.8140 -0.1940 N.am 1 UNK -0.3130 3 C1 9.2100 -5.5480 0.5880 C.2 1 UNK 0.2132 4 O 9.5000 -6.6450 1.0390 O.2 1 UNK -0.2758 5 C2 11.3610 -5.2960 -0.4850 C.3 1 UNK 0.0175 6 C3 12.2220 -5.0160 0.7650 C.3 1 UNK -0.0469 7 C4 7.8780 -4.9230 0.8880 C.3 1 UNK 0.0237 8 C5 8.7690 -2.6160 1.4200 C.3 1 UNK -0.0648 9 C6 8.0350 -3.8480 1.9830 C.3 1 UNK -0.0476 10 H 11.2564 -4.7375 -2.5605 H 1 UNK 0.0247 11 H1 12.8831 -4.8123 -1.9272 H 1 UNK 0.0247 12 H2 11.8454 -3.4688 -1.5133 H 1 UNK 0.0247 13 H3 9.7156 -3.9563 -0.5653 H 1 UNK 0.1489 14 H4 11.3920 -6.3428 -0.7046 H 1 UNK 0.0493 15 H5 12.1949 -3.9702 0.9898 H 1 UNK 0.0247 16 H6 13.2321 -5.3143 0.5764 H 1 UNK 0.0247 17 H7 11.8358 -5.5694 1.5954 H 1 UNK 0.0247 18 H8 7.2004 -5.6784 1.2274 H 1 UNK 0.0358 19 H9 7.4959 -4.4661 -0.0009 H 1 UNK 0.0358 20 H10 8.8709 -1.8792 2.1892 H 1 UNK 0.0230 21 H11 8.2071 -2.2070 0.6065 H 1 UNK 0.0230 22 H12 9.7388 -2.9062 1.0733 H 1 UNK 0.0230 23 H13 8.5984 -4.2531 2.7974 H 1 UNK 0.0267 24 H14 7.0644 -3.5509 2.3214 H 1 UNK 0.0267 @BOND 1 1 5 1 2 5 2 1 3 5 6 1 4 2 3 am 5 3 7 1 6 3 4 2 7 7 9 1 8 8 9 1 9 1 10 1 10 1 11 1 11 1 12 1 12 2 13 1 13 5 14 1 14 6 15 1 15 6 16 1 16 6 17 1 17 7 18 1 18 7 19 1 19 8 20 1 20 8 21 1 21 8 22 1 22 9 23 1 23 9 24 1 @MOLECULE FDBF04059 15 15 0 0 0 SMALL GASTEIGER @ATOM 1 C 9.0790 -10.0750 0.3980 C.3 1 UNK 0.0539 2 O 7.8490 -10.3810 -0.2640 O.3 1 UNK -0.3941 3 C1 12.2930 -11.2990 0.5520 C.2 1 UNK -0.0653 4 C2 11.1160 -11.0340 1.5160 C.2 1 UNK -0.0750 5 C3 9.8170 -11.3800 0.7540 C.3 1 UNK 0.0189 6 C4 10.3170 -12.0230 -0.5050 C.2 1 UNK -0.0750 7 C5 11.6440 -11.9810 -0.6140 C.2 1 UNK -0.0653 8 H 8.8738 -9.5269 1.2938 H 1 UNK 0.0566 9 H1 9.6934 -9.4867 -0.2510 H 1 UNK 0.0566 10 H2 7.2901 -10.9144 0.3225 H 1 UNK 0.2094 11 H3 13.2894 -11.0627 0.6802 H 1 UNK 0.0615 12 H4 11.1842 -10.6904 2.4867 H 1 UNK 0.0579 13 H5 9.1460 -11.9997 1.3114 H 1 UNK 0.0408 14 H6 9.6992 -12.4522 -1.2115 H 1 UNK 0.0579 15 H7 12.1667 -12.3742 -1.4122 H 1 UNK 0.0615 @BOND 1 7 6 2 2 7 3 1 3 6 5 1 4 2 1 1 5 1 5 1 6 3 4 2 7 5 4 1 8 1 8 1 9 1 9 1 10 2 10 1 11 3 11 1 12 4 12 1 13 5 13 1 14 6 14 1 15 7 15 1 @MOLECULE FDBF04060 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C 12.2930 -11.2990 0.5520 C.2 1 UNK -0.0657 2 C1 11.1160 -11.0340 1.5160 C.2 1 UNK -0.0803 3 C2 9.8170 -11.3800 0.7540 C.3 1 UNK -0.0160 4 C3 10.3170 -12.0230 -0.5050 C.2 1 UNK -0.0803 5 C4 11.6440 -11.9810 -0.6140 C.2 1 UNK -0.0657 6 H 13.2894 -11.0627 0.6802 H 1 UNK 0.0614 7 H1 11.1842 -10.6904 2.4867 H 1 UNK 0.0575 8 H2 9.2537 -10.4968 0.5358 H 1 UNK 0.0350 9 H3 9.1585 -12.0109 1.3136 H 1 UNK 0.0350 10 H4 9.6992 -12.4522 -1.2115 H 1 UNK 0.0575 11 H5 12.1667 -12.3742 -1.4122 H 1 UNK 0.0614 @BOND 1 1 2 2 2 1 5 1 3 2 3 1 4 3 4 1 5 4 5 2 6 1 6 1 7 2 7 1 8 3 8 1 9 3 9 1 10 4 10 1 11 5 11 1 @MOLECULE FDBF04061 28 29 0 0 0 SMALL GASTEIGER @ATOM 1 N -4.1050 2.5310 -0.0030 N.4 1 UNK 0.2292 2 C -3.0550 2.4170 1.0490 C.3 1 UNK -0.0175 3 C1 -2.7910 0.9450 1.3370 C.3 1 UNK 0.0524 4 N1 -2.4890 0.2210 0.0960 N.pl3 1 UNK -0.3189 5 C2 -3.4570 0.3830 -1.0000 C.3 1 UNK 0.0524 6 C3 -3.7130 1.8580 -1.2750 C.3 1 UNK -0.0175 7 S 0.1920 0.1950 -1.4460 S.3 1 UNK -0.1408 8 C4 -1.7710 -0.9790 0.1540 C.ar 1 UNK 0.0434 9 C5 -0.5460 -1.1300 -0.4950 C.ar 1 UNK 0.0258 10 C6 0.1420 -2.3410 -0.4130 C.ar 1 UNK -0.0468 11 C7 -0.3940 -3.4000 0.3190 C.ar 1 UNK -0.0606 12 C8 -1.6190 -3.2490 0.9680 C.ar 1 UNK -0.0599 13 C9 -2.3080 -2.0380 0.8860 C.ar 1 UNK -0.0396 14 H -4.9632 2.1020 0.3433 H 1 UNK 0.2015 15 H1 -4.2365 3.5223 -0.2041 H 1 UNK 0.2015 16 H2 -3.3895 2.9019 1.9423 H 1 UNK 0.0829 17 H3 -2.1541 2.8836 0.7092 H 1 UNK 0.0829 18 H4 -1.9588 0.8611 2.0043 H 1 UNK 0.0516 19 H5 -3.6662 0.5183 1.7807 H 1 UNK 0.0516 20 H6 -3.0675 -0.0771 -1.8840 H 1 UNK 0.0516 21 H7 -4.3791 -0.0803 -0.7171 H 1 UNK 0.0516 22 H8 -4.5021 1.9573 -1.9908 H 1 UNK 0.0829 23 H9 -2.8253 2.3114 -1.6639 H 1 UNK 0.0829 24 H10 1.3767 -0.2251 -1.9653 H 1 UNK 0.1072 25 H11 1.0480 -2.4531 -0.8943 H 1 UNK 0.0629 26 H12 0.1157 -4.2952 0.3804 H 1 UNK 0.0618 27 H13 -2.0162 -4.0329 1.5091 H 1 UNK 0.0618 28 H14 -3.2143 -1.9261 1.3667 H 1 UNK 0.0636 @BOND 1 7 9 1 2 6 5 1 3 6 1 1 4 5 4 1 5 9 10 ar 6 9 8 ar 7 10 11 ar 8 1 2 1 9 4 8 1 10 4 3 1 11 8 13 ar 12 11 12 ar 13 13 12 ar 14 2 3 1 15 1 14 1 16 1 15 1 17 2 16 1 18 2 17 1 19 3 18 1 20 3 19 1 21 5 20 1 22 5 21 1 23 6 22 1 24 6 23 1 25 7 24 1 26 10 25 1 27 11 26 1 28 12 27 1 29 13 28 1 @MOLECULE FDBF04062 23 23 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.2260 1.1840 1.1380 C.3 1 UNK -0.0361 2 C1 0.1810 0.9000 0.6830 C.ar 1 UNK -0.0052 3 C2 0.6050 -0.4070 0.4870 C.ar 1 UNK 0.1644 4 C3 1.9110 -0.6510 0.0640 C.ar 1 UNK 0.1617 5 C4 2.7830 0.4150 -0.1580 C.ar 1 UNK -0.0163 6 C5 2.3480 1.7250 0.0430 C.ar 1 UNK -0.0578 7 C6 1.0420 1.9690 0.4650 C.ar 1 UNK -0.0551 8 O -0.2440 -1.4520 0.7060 O.3 1 UNK -0.4912 9 C7 -0.2630 -2.0050 2.0190 C.3 1 UNK 0.0790 10 O1 2.3390 -1.9320 -0.1300 O.3 1 UNK -0.4914 11 C8 1.6410 -2.7060 -1.1020 C.3 1 UNK 0.0790 12 H -1.3639 2.2409 1.2322 H 1 UNK 0.0279 13 H1 -1.3958 0.7163 2.0853 H 1 UNK 0.0279 14 H2 -1.9181 0.7966 0.4198 H 1 UNK 0.0279 15 H3 3.7497 0.2345 -0.4709 H 1 UNK 0.0655 16 H4 2.9931 2.5137 -0.1207 H 1 UNK 0.0619 17 H5 0.7167 2.9369 0.6145 H 1 UNK 0.0621 18 H6 -0.9654 -2.8113 2.0563 H 1 UNK 0.0660 19 H7 -0.5499 -1.2494 2.7201 H 1 UNK 0.0660 20 H8 0.7120 -2.3696 2.2666 H 1 UNK 0.0660 21 H9 2.0725 -3.6836 -1.1563 H 1 UNK 0.0660 22 H10 1.7151 -2.2298 -2.0573 H 1 UNK 0.0660 23 H11 0.6113 -2.7857 -0.8221 H 1 UNK 0.0660 @BOND 1 11 10 1 2 5 6 ar 3 5 4 ar 4 10 4 1 5 6 7 ar 6 4 3 ar 7 7 2 ar 8 3 2 ar 9 3 8 1 10 2 1 1 11 8 9 1 12 1 12 1 13 1 13 1 14 1 14 1 15 5 15 1 16 6 16 1 17 7 17 1 18 9 18 1 19 9 19 1 20 9 20 1 21 11 21 1 22 11 22 1 23 11 23 1 @MOLECULE FDBF04063 23 23 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.2260 1.1840 1.1380 C.3 1 UNK -0.0362 2 C1 0.1810 0.9000 0.6830 C.ar 1 UNK -0.0086 3 C2 0.6050 -0.4070 0.4870 C.ar 1 UNK 0.1264 4 C3 1.9110 -0.6510 0.0640 C.ar 1 UNK 0.0220 5 C4 2.7830 0.4150 -0.1580 C.ar 1 UNK 0.1236 6 C5 2.3480 1.7250 0.0430 C.ar 1 UNK -0.0195 7 C6 1.0420 1.9690 0.4650 C.ar 1 UNK -0.0519 8 O 4.0620 0.1900 -0.5690 O.3 1 UNK -0.4950 9 C7 4.8880 1.3350 -0.7730 C.3 1 UNK 0.0788 10 O1 -0.2440 -1.4520 0.7060 O.3 1 UNK -0.4947 11 C8 -0.2630 -2.0050 2.0190 C.3 1 UNK 0.0788 12 H -1.3639 2.2409 1.2322 H 1 UNK 0.0279 13 H1 -1.3958 0.7163 2.0853 H 1 UNK 0.0279 14 H2 -1.9181 0.7966 0.4198 H 1 UNK 0.0279 15 H3 2.2326 -1.6203 -0.0849 H 1 UNK 0.0691 16 H4 2.9931 2.5137 -0.1207 H 1 UNK 0.0654 17 H5 0.7167 2.9369 0.6145 H 1 UNK 0.0622 18 H6 5.8599 1.0213 -1.0921 H 1 UNK 0.0660 19 H7 4.9725 1.8816 0.1430 H 1 UNK 0.0660 20 H8 4.4511 1.9609 -1.5229 H 1 UNK 0.0660 21 H9 -0.9654 -2.8113 2.0563 H 1 UNK 0.0660 22 H10 -0.5499 -1.2494 2.7201 H 1 UNK 0.0660 23 H11 0.7120 -2.3696 2.2666 H 1 UNK 0.0660 @BOND 1 9 8 1 2 8 5 1 3 5 6 ar 4 5 4 ar 5 6 7 ar 6 4 3 ar 7 7 2 ar 8 3 2 ar 9 3 10 1 10 2 1 1 11 10 11 1 12 1 12 1 13 1 13 1 14 1 14 1 15 4 15 1 16 6 16 1 17 7 17 1 18 9 18 1 19 9 19 1 20 9 20 1 21 11 21 1 22 11 22 1 23 11 23 1 @MOLECULE FDBF04067 27 27 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.2260 1.1840 1.1380 C.3 1 UNK -0.0361 2 C1 0.1810 0.9000 0.6830 C.ar 1 UNK -0.0049 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 0.2038 5 C4 2.7830 0.4150 -0.1580 C.ar 1 UNK 0.1652 6 C5 2.3480 1.7250 0.0430 C.ar 1 UNK -0.0158 7 C6 1.0420 1.9690 0.4650 C.ar 1 UNK -0.0517 8 O 4.0620 0.1900 -0.5690 O.3 1 UNK -0.4913 9 C7 4.8880 1.3350 -0.7730 C.3 1 UNK 0.0790 10 O1 -0.2440 -1.4520 0.7060 O.3 1 UNK -0.4911 11 C8 -0.2630 -2.0050 2.0190 C.3 1 UNK 0.0790 12 O2 2.3390 -1.9320 -0.1300 O.3 1 UNK -0.4885 13 C9 1.6410 -2.7060 -1.1020 C.3 1 UNK 0.0791 14 H -1.3639 2.2409 1.2322 H 1 UNK 0.0279 15 H1 -1.3958 0.7163 2.0853 H 1 UNK 0.0279 16 H2 -1.9181 0.7966 0.4198 H 1 UNK 0.0279 17 H3 2.9931 2.5137 -0.1207 H 1 UNK 0.0655 18 H4 0.7167 2.9369 0.6145 H 1 UNK 0.0622 19 H5 5.8599 1.0213 -1.0921 H 1 UNK 0.0660 20 H6 4.9725 1.8816 0.1430 H 1 UNK 0.0660 21 H7 4.4511 1.9609 -1.5229 H 1 UNK 0.0660 22 H8 -0.9654 -2.8113 2.0563 H 1 UNK 0.0660 23 H9 -0.5499 -1.2494 2.7201 H 1 UNK 0.0660 24 H10 0.7120 -2.3696 2.2666 H 1 UNK 0.0660 25 H11 2.0725 -3.6836 -1.1563 H 1 UNK 0.0660 26 H12 1.7151 -2.2298 -2.0573 H 1 UNK 0.0660 27 H13 0.6113 -2.7857 -0.8221 H 1 UNK 0.0660 @BOND 1 13 12 1 2 9 8 1 3 8 5 1 4 5 6 ar 5 5 4 ar 6 12 4 1 7 6 7 ar 8 4 3 ar 9 7 2 ar 10 3 2 ar 11 3 10 1 12 2 1 1 13 10 11 1 14 1 14 1 15 1 15 1 16 1 16 1 17 6 17 1 18 7 18 1 19 9 19 1 20 9 20 1 21 9 21 1 22 11 22 1 23 11 23 1 24 11 24 1 25 13 25 1 26 13 26 1 27 13 27 1 @MOLECULE FDBF04068 16 16 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.3050 1.9840 -0.2690 C.3 1 UNK 0.0142 2 C1 -0.0460 1.1520 0.3580 C.3 1 UNK -0.0485 3 C2 0.9500 1.5480 -0.6890 C.3 1 UNK -0.0254 4 C3 -0.2260 2.4340 -0.3960 C.3 1 UNK -0.0485 5 O 3.2240 -0.2430 1.3350 O.2 1 UNK -0.2795 6 C4 3.6830 -0.0330 0.2150 C.2 1 UNK 0.2000 7 N 3.3030 1.0090 -0.6230 N.am 1 UNK -0.3176 8 H 2.3133 2.1214 0.7921 H 1 UNK 0.0465 9 H1 2.5353 2.8999 -0.7719 H 1 UNK 0.0465 10 H2 0.2280 1.1739 1.3921 H 1 UNK 0.0269 11 H3 -0.6522 0.2885 0.5364 H 1 UNK 0.0269 12 H4 1.3493 1.0855 -1.5674 H 1 UNK 0.0316 13 H5 -1.0165 2.5279 -1.1109 H 1 UNK 0.0269 14 H6 -0.3505 3.4612 -0.1237 H 1 UNK 0.0269 15 H7 4.4077 -0.6812 -0.1310 H 1 UNK 0.1251 16 H8 3.7383 1.0839 -1.5028 H 1 UNK 0.1484 @BOND 1 3 4 1 2 3 1 1 3 3 2 1 4 7 1 1 5 7 6 am 6 4 2 1 7 6 5 2 8 1 8 1 9 1 9 1 10 2 10 1 11 2 11 1 12 3 12 1 13 4 13 1 14 4 14 1 15 6 15 1 16 7 16 1 @MOLECULE FDBF04069 31 33 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.3050 1.9840 -0.2690 C.3 1 UNK 0.0147 2 C1 -0.0460 1.1520 0.3580 C.3 1 UNK -0.0109 3 C2 0.9500 1.5480 -0.6890 C.3 1 UNK -0.0181 4 C3 -0.2260 2.4340 -0.3960 C.3 1 UNK -0.0411 5 O 3.2240 -0.2430 1.3350 O.2 1 UNK -0.2795 6 C4 3.6830 -0.0330 0.2150 C.2 1 UNK 0.2000 7 N 3.3030 1.0090 -0.6230 N.am 1 UNK -0.3176 8 O1 -4.5160 -0.5780 -0.0020 O.3 1 UNK -0.4914 9 C5 -3.1870 -0.9010 -0.1050 C.ar 1 UNK 0.1240 10 C6 -2.3400 0.1640 0.1650 C.ar 1 UNK 0.0009 11 C7 -0.9670 0.0140 0.0890 C.ar 1 UNK -0.0372 12 C8 -0.4590 -1.2410 -0.2560 C.ar 1 UNK -0.0578 13 C9 -1.3230 -2.3130 -0.5310 C.ar 1 UNK -0.0580 14 C10 -2.7080 -2.1460 -0.4610 C.ar 1 UNK -0.0196 15 C11 -3.1440 1.3730 0.4420 C.3 1 UNK 0.0104 16 C12 -4.5070 0.7120 0.6550 C.3 1 UNK 0.0937 17 H 2.3133 2.1214 0.7921 H 1 UNK 0.0465 18 H1 2.5353 2.8999 -0.7719 H 1 UNK 0.0465 19 H2 0.0095 0.8859 1.3929 H 1 UNK 0.0352 20 H3 1.3493 1.0855 -1.5674 H 1 UNK 0.0322 21 H4 -1.0165 2.5279 -1.1109 H 1 UNK 0.0274 22 H5 -0.3505 3.4612 -0.1237 H 1 UNK 0.0274 23 H6 4.4077 -0.6812 -0.1310 H 1 UNK 0.1251 24 H7 3.7383 1.0839 -1.5028 H 1 UNK 0.1484 25 H8 0.5620 -1.3815 -0.3093 H 1 UNK 0.0620 26 H9 -0.9312 -3.2327 -0.7872 H 1 UNK 0.0619 27 H10 -3.3510 -2.9262 -0.6682 H 1 UNK 0.0654 28 H11 -3.1512 2.0486 -0.3877 H 1 UNK 0.0347 29 H12 -2.7964 1.9808 1.2511 H 1 UNK 0.0347 30 H13 -4.6822 0.5818 1.7025 H 1 UNK 0.0700 31 H14 -5.2762 1.3315 0.2433 H 1 UNK 0.0700 @BOND 1 3 4 1 2 3 1 1 3 3 2 1 4 7 1 1 5 7 6 am 6 13 14 ar 7 13 12 ar 8 14 9 ar 9 4 2 1 10 12 11 ar 11 9 8 1 12 9 10 ar 13 8 16 1 14 11 10 ar 15 11 2 1 16 10 15 1 17 6 5 2 18 15 16 1 19 1 17 1 20 1 18 1 21 2 19 1 22 3 20 1 23 4 21 1 24 4 22 1 25 6 23 1 26 7 24 1 27 12 25 1 28 13 26 1 29 14 27 1 30 15 28 1 31 15 29 1 32 16 30 1 33 16 31 1 @MOLECULE FDBF04070 22 22 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.3050 1.9840 -0.2690 C.3 1 UNK 0.0144 2 C1 -0.0460 1.1520 0.3580 C.3 1 UNK -0.0485 3 C2 0.9500 1.5480 -0.6890 C.3 1 UNK -0.0254 4 C3 -0.2260 2.4340 -0.3960 C.3 1 UNK -0.0485 5 O 3.2240 -0.2430 1.3350 O.2 1 UNK -0.2758 6 C4 3.6830 -0.0330 0.2150 C.2 1 UNK 0.2128 7 N 3.3030 1.0090 -0.6230 N.am 1 UNK -0.3150 8 C5 4.7510 -0.9050 -0.4200 C.3 1 UNK 0.0211 9 C6 5.2070 -2.0290 0.4920 C.3 1 UNK -0.0570 10 H 2.3133 2.1214 0.7921 H 1 UNK 0.0465 11 H1 2.5353 2.8999 -0.7719 H 1 UNK 0.0465 12 H2 0.2280 1.1739 1.3921 H 1 UNK 0.0269 13 H3 -0.6522 0.2885 0.5364 H 1 UNK 0.0269 14 H4 1.3493 1.0855 -1.5674 H 1 UNK 0.0316 15 H5 -1.0165 2.5279 -1.1109 H 1 UNK 0.0269 16 H6 -0.3505 3.4612 -0.1237 H 1 UNK 0.0269 17 H7 3.7383 1.0839 -1.5028 H 1 UNK 0.1487 18 H8 5.5958 -0.2930 -0.6580 H 1 UNK 0.0356 19 H9 4.3265 -1.3507 -1.2953 H 1 UNK 0.0356 20 H10 5.6379 -1.6154 1.3798 H 1 UNK 0.0234 21 H11 5.9370 -2.6253 -0.0144 H 1 UNK 0.0234 22 H12 4.3676 -2.6388 0.7536 H 1 UNK 0.0234 @BOND 1 3 4 1 2 3 1 1 3 3 2 1 4 7 1 1 5 7 6 am 6 8 6 1 7 8 9 1 8 4 2 1 9 6 5 2 10 1 10 1 11 1 11 1 12 2 12 1 13 2 13 1 14 3 14 1 15 4 15 1 16 4 16 1 17 7 17 1 18 8 18 1 19 8 19 1 20 9 20 1 21 9 21 1 22 9 22 1 @MOLECULE FDBF04071 27 28 0 0 0 SMALL GASTEIGER @ATOM 1 O 5.7410 2.4450 1.3350 O.2 1 UNK -0.2753 2 C 4.7350 2.2480 0.6590 C.2 1 UNK 0.2187 3 N 3.8860 1.1460 0.7940 N.am 1 UNK -0.2983 4 C1 2.6330 0.9500 0.0520 C.3 1 UNK 0.0305 5 C2 2.5730 -0.4540 -0.5460 C.3 1 UNK 0.0303 6 N1 2.8420 -1.4640 0.4870 N.am 1 UNK -0.3010 7 C3 4.1070 -1.2770 1.1980 C.3 1 UNK 0.0303 8 C4 4.1760 0.1220 1.8020 C.3 1 UNK 0.0305 9 C5 2.0410 -2.5710 0.7740 C.2 1 UNK 0.2026 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 0.0358 12 C7 4.8460 3.0130 -1.7850 C.3 1 UNK -0.0412 13 C8 5.4810 4.0910 -0.9570 C.3 1 UNK -0.0412 14 H 1.8061 1.0837 0.7177 H 1 UNK 0.0480 15 H1 2.5891 1.6645 -0.7433 H 1 UNK 0.0480 16 H2 3.3061 -0.5386 -1.3208 H 1 UNK 0.0480 17 H3 1.5942 -0.6190 -0.9455 H 1 UNK 0.0480 18 H4 4.9188 -1.4056 0.5129 H 1 UNK 0.0480 19 H5 4.1724 -1.9985 1.9854 H 1 UNK 0.0480 20 H6 3.4592 0.1971 2.5929 H 1 UNK 0.0480 21 H7 5.1657 0.2829 2.1754 H 1 UNK 0.0480 22 H8 1.1577 -2.6632 0.2483 H 1 UNK 0.1253 23 H9 3.4418 3.4609 0.0687 H 1 UNK 0.0394 24 H10 5.3951 2.1257 -2.0216 H 1 UNK 0.0273 25 H11 4.3713 2.9734 -2.7431 H 1 UNK 0.0273 26 H12 5.3034 5.1201 -1.1901 H 1 UNK 0.0273 27 H13 6.4816 4.3310 -0.6636 H 1 UNK 0.0273 @BOND 1 12 13 1 2 12 11 1 3 13 11 1 4 5 4 1 5 5 6 1 6 11 2 1 7 4 3 1 8 6 9 am 9 6 7 1 10 2 3 am 11 2 1 2 12 9 10 2 13 3 8 1 14 7 8 1 15 4 14 1 16 4 15 1 17 5 16 1 18 5 17 1 19 7 18 1 20 7 19 1 21 8 20 1 22 8 21 1 23 9 22 1 24 11 23 1 25 12 24 1 26 12 25 1 27 13 26 1 28 13 27 1 @MOLECULE FDBF04072 30 31 0 0 0 SMALL GASTEIGER @ATOM 1 F 1.8510 -3.9590 -1.6640 F 1 UNK -0.2047 2 C 0.7370 -3.4140 -1.1550 C.ar 1 UNK 0.1355 3 C1 0.7730 -2.7150 0.0480 C.ar 1 UNK 0.0720 4 C2 -0.3880 -2.1500 0.5690 C.ar 1 UNK -0.0468 5 C3 -1.5940 -2.2850 -0.1180 C.ar 1 UNK -0.0609 6 C4 -1.6350 -2.9840 -1.3250 C.ar 1 UNK -0.0590 7 C5 -0.4700 -3.5490 -1.8430 C.ar 1 UNK -0.0257 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 0.2026 10 N 3.8860 1.1460 0.7940 N.am 1 UNK -0.3010 11 C7 2.6330 0.9500 0.0520 C.3 1 UNK 0.0303 12 C8 2.5730 -0.4540 -0.5460 C.3 1 UNK 0.0308 13 N1 2.8420 -1.4640 0.4870 N.am 1 UNK -0.2945 14 C9 4.1070 -1.2770 1.1980 C.3 1 UNK 0.0308 15 C10 4.1760 0.1220 1.8020 C.3 1 UNK 0.0303 16 C11 2.0410 -2.5710 0.7740 C.2 1 UNK 0.2495 17 O1 2.2980 -3.4460 1.6000 O.2 1 UNK -0.2699 18 H -0.3561 -1.6326 1.4614 H 1 UNK 0.0626 19 H1 -2.4562 -1.8679 0.2663 H 1 UNK 0.0618 20 H2 -2.5272 -3.0828 -1.8342 H 1 UNK 0.0618 21 H3 -0.5002 -4.0670 -2.7351 H 1 UNK 0.0646 22 H4 4.4990 2.9477 -0.0619 H 1 UNK 0.1253 23 H5 1.8061 1.0837 0.7177 H 1 UNK 0.0480 24 H6 2.5891 1.6645 -0.7433 H 1 UNK 0.0480 25 H7 3.3061 -0.5386 -1.3208 H 1 UNK 0.0480 26 H8 1.5942 -0.6190 -0.9455 H 1 UNK 0.0480 27 H9 4.9188 -1.4056 0.5129 H 1 UNK 0.0480 28 H10 4.1724 -1.9985 1.9854 H 1 UNK 0.0480 29 H11 3.4592 0.1971 2.5929 H 1 UNK 0.0480 30 H12 5.1657 0.2829 2.1754 H 1 UNK 0.0480 @BOND 1 7 6 ar 2 7 2 ar 3 1 2 1 4 6 5 ar 5 2 3 ar 6 12 11 1 7 12 13 1 8 5 4 ar 9 3 4 ar 10 3 16 1 11 11 10 1 12 13 16 am 13 13 14 1 14 9 10 am 15 9 8 2 16 16 17 2 17 10 15 1 18 14 15 1 19 4 18 1 20 5 19 1 21 6 20 1 22 7 21 1 23 9 22 1 24 11 23 1 25 11 24 1 26 12 25 1 27 12 26 1 28 14 27 1 29 14 28 1 30 15 29 1 31 15 30 1 @MOLECULE FDBF04073 33 34 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.8400 -1.6790 0.4350 C.3 1 UNK -0.0397 2 F 1.8510 -3.9590 -1.6640 F 1 UNK -0.2047 3 C1 0.7370 -3.4140 -1.1550 C.ar 1 UNK 0.1355 4 C2 0.7730 -2.7150 0.0480 C.ar 1 UNK 0.0723 5 C3 -0.3880 -2.1500 0.5690 C.ar 1 UNK -0.0439 6 C4 -1.5940 -2.2850 -0.1180 C.ar 1 UNK -0.0496 7 C5 -1.6350 -2.9840 -1.3250 C.ar 1 UNK -0.0561 8 C6 -0.4700 -3.5490 -1.8430 C.ar 1 UNK -0.0254 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 0.2026 11 N 3.8860 1.1460 0.7940 N.am 1 UNK -0.3010 12 C8 2.6330 0.9500 0.0520 C.3 1 UNK 0.0303 13 C9 2.5730 -0.4540 -0.5460 C.3 1 UNK 0.0308 14 N1 2.8420 -1.4640 0.4870 N.am 1 UNK -0.2945 15 C10 4.1070 -1.2770 1.1980 C.3 1 UNK 0.0308 16 C11 4.1760 0.1220 1.8020 C.3 1 UNK 0.0303 17 C12 2.0410 -2.5710 0.7740 C.2 1 UNK 0.2495 18 O1 2.2980 -3.4460 1.6000 O.2 1 UNK -0.2699 19 H -3.6586 -1.8837 -0.2229 H 1 UNK 0.0278 20 H1 -2.7118 -0.6206 0.5262 H 1 UNK 0.0278 21 H2 -3.0433 -2.0980 1.3983 H 1 UNK 0.0278 22 H3 -0.3561 -1.6326 1.4614 H 1 UNK 0.0629 23 H4 -2.5272 -3.0828 -1.8342 H 1 UNK 0.0621 24 H5 -0.5002 -4.0670 -2.7351 H 1 UNK 0.0646 25 H6 4.4990 2.9477 -0.0619 H 1 UNK 0.1253 26 H7 1.8061 1.0837 0.7177 H 1 UNK 0.0480 27 H8 2.5891 1.6645 -0.7433 H 1 UNK 0.0480 28 H9 3.3061 -0.5386 -1.3208 H 1 UNK 0.0480 29 H10 1.5942 -0.6190 -0.9455 H 1 UNK 0.0480 30 H11 4.9188 -1.4056 0.5129 H 1 UNK 0.0480 31 H12 4.1724 -1.9985 1.9854 H 1 UNK 0.0480 32 H13 3.4592 0.1971 2.5929 H 1 UNK 0.0480 33 H14 5.1657 0.2829 2.1754 H 1 UNK 0.0480 @BOND 1 8 7 ar 2 8 3 ar 3 2 3 1 4 7 6 ar 5 3 4 ar 6 13 12 1 7 13 14 1 8 6 1 1 9 6 5 ar 10 4 5 ar 11 4 17 1 12 12 11 1 13 14 17 am 14 14 15 1 15 10 11 am 16 10 9 2 17 17 18 2 18 11 16 1 19 15 16 1 20 1 19 1 21 1 20 1 22 1 21 1 23 5 22 1 24 7 23 1 25 8 24 1 26 10 25 1 27 12 26 1 28 12 27 1 29 13 28 1 30 13 29 1 31 15 30 1 32 15 31 1 33 16 32 1 34 16 33 1 @MOLECULE FDBF04074 22 22 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.0970 1.3510 -0.8920 C.3 1 UNK 0.0229 2 C1 1.8270 2.4650 0.1360 C.3 1 UNK -0.0345 3 C2 2.4990 2.1860 1.4840 C.3 1 UNK -0.0514 4 C3 3.9940 1.9240 1.3240 C.3 1 UNK -0.0529 5 C4 4.2750 0.8080 0.3160 C.3 1 UNK -0.0514 6 C5 3.5990 1.0830 -1.0320 C.3 1 UNK -0.0345 7 O 1.1130 -0.5270 -2.7540 O.2 1 UNK -0.2795 8 C6 0.9400 -0.7490 -1.5540 C.2 1 UNK 0.2002 9 N 1.3940 0.1270 -0.5700 N.am 1 UNK -0.3150 10 H 1.7214 1.7000 -1.8312 H 1 UNK 0.0498 11 H1 0.7708 2.5448 0.2878 H 1 UNK 0.0283 12 H2 2.2354 3.3748 -0.2517 H 1 UNK 0.0283 13 H3 2.0417 1.3268 1.9285 H 1 UNK 0.0266 14 H4 2.3754 3.0492 2.1041 H 1 UNK 0.0266 15 H5 4.4680 2.8219 0.9865 H 1 UNK 0.0265 16 H6 4.3794 1.6167 2.2737 H 1 UNK 0.0265 17 H7 5.3318 0.7335 0.1659 H 1 UNK 0.0266 18 H8 3.8799 -0.1055 0.7088 H 1 UNK 0.0266 19 H9 4.0600 1.9391 -1.4786 H 1 UNK 0.0283 20 H10 3.7180 0.2100 -1.6392 H 1 UNK 0.0283 21 H11 0.4446 -1.6085 -1.2698 H 1 UNK 0.1251 22 H12 1.2313 -0.0937 0.3755 H 1 UNK 0.1487 @BOND 1 7 8 2 2 8 9 am 3 6 1 1 4 6 5 1 5 1 9 1 6 1 2 1 7 2 3 1 8 5 4 1 9 4 3 1 10 1 10 1 11 2 11 1 12 2 12 1 13 3 13 1 14 3 14 1 15 4 15 1 16 4 16 1 17 5 17 1 18 5 18 1 19 6 19 1 20 6 20 1 21 8 21 1 22 9 22 1 @MOLECULE FDBF04075 28 28 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.0970 1.3510 -0.8920 C.3 1 UNK -0.0524 2 C1 1.8270 2.4650 0.1360 C.3 1 UNK -0.0530 3 C2 2.4990 2.1860 1.4840 C.3 1 UNK -0.0524 4 C3 3.9940 1.9240 1.3240 C.3 1 UNK -0.0419 5 C4 4.2750 0.8080 0.3160 C.3 1 UNK 0.0357 6 C5 3.5990 1.0830 -1.0320 C.3 1 UNK -0.0419 7 O 6.3110 1.2940 -0.7800 O.2 1 UNK -0.2753 8 C6 5.7550 0.6590 0.1220 C.2 1 UNK 0.2182 9 N 6.4170 -0.2060 0.9940 N.am 1 UNK -0.3074 10 C7 5.7190 -0.9380 2.0480 C.3 1 UNK 0.0028 11 C8 7.8530 -0.4420 0.9160 C.3 1 UNK 0.0028 12 H 1.6102 0.4538 -0.5712 H 1 UNK 0.0265 13 H1 1.7175 1.6653 -1.8418 H 1 UNK 0.0265 14 H2 0.7708 2.5448 0.2878 H 1 UNK 0.0265 15 H3 2.2354 3.3748 -0.2517 H 1 UNK 0.0265 16 H4 2.0417 1.3268 1.9285 H 1 UNK 0.0265 17 H5 2.3754 3.0492 2.1041 H 1 UNK 0.0265 18 H6 4.4680 2.8219 0.9865 H 1 UNK 0.0272 19 H7 4.3794 1.6167 2.2737 H 1 UNK 0.0272 20 H8 3.8688 -0.1007 0.7087 H 1 UNK 0.0394 21 H9 4.0600 1.9391 -1.4786 H 1 UNK 0.0272 22 H10 3.7180 0.2100 -1.6392 H 1 UNK 0.0272 23 H11 4.6770 -0.6963 2.0201 H 1 UNK 0.0428 24 H12 6.1232 -0.6643 3.0001 H 1 UNK 0.0428 25 H13 5.8455 -1.9895 1.8958 H 1 UNK 0.0428 26 H14 8.2667 0.1371 0.1170 H 1 UNK 0.0428 27 H15 8.0344 -1.4808 0.7347 H 1 UNK 0.0428 28 H16 8.3122 -0.1555 1.8390 H 1 UNK 0.0428 @BOND 1 6 1 1 2 6 5 1 3 1 2 1 4 7 8 2 5 8 5 1 6 8 9 am 7 2 3 1 8 5 4 1 9 11 9 1 10 9 10 1 11 4 3 1 12 1 12 1 13 1 13 1 14 2 14 1 15 2 15 1 16 3 16 1 17 3 17 1 18 4 18 1 19 4 19 1 20 5 20 1 21 6 21 1 22 6 22 1 23 10 23 1 24 10 24 1 25 10 25 1 26 11 26 1 27 11 27 1 28 11 28 1 @MOLECULE FDBF04076 32 32 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.0970 1.3510 -0.8920 C.3 1 UNK 0.0236 2 C1 1.8270 2.4650 0.1360 C.3 1 UNK -0.0345 3 C2 2.4990 2.1860 1.4840 C.3 1 UNK -0.0507 4 C3 3.9940 1.9240 1.3240 C.3 1 UNK -0.0418 5 C4 4.2750 0.8080 0.3160 C.3 1 UNK 0.0374 6 C5 3.5990 1.0830 -1.0320 C.3 1 UNK -0.0234 7 O 1.1130 -0.5270 -2.7540 O.2 1 UNK -0.2795 8 C6 0.9400 -0.7490 -1.5540 C.2 1 UNK 0.2002 9 N 1.3940 0.1270 -0.5700 N.am 1 UNK -0.3150 10 O1 6.3110 1.2940 -0.7800 O.2 1 UNK -0.2753 11 C7 5.7550 0.6590 0.1220 C.2 1 UNK 0.2182 12 N1 6.4170 -0.2060 0.9940 N.am 1 UNK -0.3074 13 C8 5.7190 -0.9380 2.0480 C.3 1 UNK 0.0028 14 C9 7.8530 -0.4420 0.9160 C.3 1 UNK 0.0028 15 H 1.7214 1.7000 -1.8312 H 1 UNK 0.0498 16 H1 0.7708 2.5448 0.2878 H 1 UNK 0.0283 17 H2 2.2354 3.3748 -0.2517 H 1 UNK 0.0283 18 H3 2.0417 1.3268 1.9285 H 1 UNK 0.0266 19 H4 2.3754 3.0492 2.1041 H 1 UNK 0.0266 20 H5 4.4680 2.8219 0.9865 H 1 UNK 0.0272 21 H6 4.3794 1.6167 2.2737 H 1 UNK 0.0272 22 H7 3.8688 -0.1007 0.7087 H 1 UNK 0.0395 23 H8 4.0600 1.9391 -1.4786 H 1 UNK 0.0290 24 H9 3.7180 0.2100 -1.6392 H 1 UNK 0.0290 25 H10 0.4446 -1.6085 -1.2698 H 1 UNK 0.1251 26 H11 1.2313 -0.0937 0.3755 H 1 UNK 0.1487 27 H12 4.6770 -0.6963 2.0201 H 1 UNK 0.0428 28 H13 6.1232 -0.6643 3.0001 H 1 UNK 0.0428 29 H14 5.8455 -1.9895 1.8958 H 1 UNK 0.0428 30 H15 8.2667 0.1371 0.1170 H 1 UNK 0.0428 31 H16 8.0344 -1.4808 0.7347 H 1 UNK 0.0428 32 H17 8.3122 -0.1555 1.8390 H 1 UNK 0.0428 @BOND 1 7 8 2 2 8 9 am 3 6 1 1 4 6 5 1 5 1 9 1 6 1 2 1 7 10 11 2 8 11 5 1 9 11 12 am 10 2 3 1 11 5 4 1 12 14 12 1 13 12 13 1 14 4 3 1 15 1 15 1 16 2 16 1 17 2 17 1 18 3 18 1 19 3 19 1 20 4 20 1 21 4 21 1 22 5 22 1 23 6 23 1 24 6 24 1 25 8 25 1 26 9 26 1 27 13 27 1 28 13 28 1 29 13 29 1 30 14 30 1 31 14 31 1 32 14 32 1 @MOLECULE FDBF04077 21 22 0 0 0 SMALL GASTEIGER @ATOM 1 S -0.3190 -3.1020 -2.1950 S.2 1 UNK -0.0748 2 C 0.2870 -1.9400 -1.0780 C.ar 1 UNK 0.0654 3 N 0.1190 -2.2060 0.2010 N.ar 1 UNK -0.2517 4 C1 -0.5330 -3.4140 0.3090 C.ar 1 UNK 0.0617 5 C2 -0.8530 -4.0340 -0.8800 C.ar 1 UNK 0.0569 6 C3 -1.5380 -5.3560 -0.9820 C.3 1 UNK 0.0019 7 N1 -2.2040 -5.6920 0.3010 N.4 1 UNK 0.2370 8 C4 -1.3000 -5.4950 1.4560 C.3 1 UNK -0.0263 9 C5 -0.9020 -4.0100 1.6210 C.3 1 UNK 0.0308 10 C6 -2.7070 -7.0640 0.2660 C.3 1 UNK -0.0427 11 H 0.7582 -1.0783 -1.3948 H 1 UNK 0.0907 12 H1 -0.8156 -6.1108 -1.2129 H 1 UNK 0.0873 13 H2 -2.2765 -5.3064 -1.7547 H 1 UNK 0.0873 14 H3 -2.9915 -5.0547 0.4198 H 1 UNK 0.2034 15 H4 -0.4147 -6.0772 1.3072 H 1 UNK 0.0818 16 H5 -1.8161 -5.8033 2.3411 H 1 UNK 0.0818 17 H6 -1.7283 -3.4688 2.0323 H 1 UNK 0.0381 18 H7 -0.0568 -3.9517 2.2745 H 1 UNK 0.0381 19 H8 -1.8879 -7.7411 0.1415 H 1 UNK 0.0778 20 H9 -3.3878 -7.1735 -0.5522 H 1 UNK 0.0778 21 H10 -3.2135 -7.2817 1.1830 H 1 UNK 0.0778 @BOND 1 1 2 ar 2 1 5 ar 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 4 9 1 7 5 6 1 8 6 7 1 9 7 8 1 10 7 10 1 11 8 9 1 12 2 11 1 13 6 12 1 14 6 13 1 15 7 14 1 16 8 15 1 17 8 16 1 18 9 17 1 19 9 18 1 20 10 19 1 21 10 20 1 22 10 21 1 @MOLECULE FDBF04078 29 30 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.2570 -1.0710 -0.8190 C.3 1 UNK -0.0413 2 N -0.7660 -0.7690 -0.7800 N.4 1 UNK 0.2412 3 C1 -0.4840 0.5250 -1.5500 C.3 1 UNK -0.0298 4 C2 1.0140 0.8260 -1.5050 C.3 1 UNK -0.0044 5 C3 1.7740 -0.2550 -0.7140 C.3 1 UNK 0.0083 6 C4 1.1850 -0.3030 0.7090 C.3 1 UNK -0.0044 7 C5 -0.3130 -0.6040 0.6750 C.3 1 UNK -0.0298 8 C6 1.5050 -1.6140 -1.3860 C.3 1 UNK -0.0044 9 C7 0.0090 -1.9230 -1.4250 C.3 1 UNK -0.0298 10 C8 3.2720 0.0490 -0.6750 C.3 1 UNK 0.0504 11 O 3.6880 0.0010 -2.0560 O.3 1 UNK -0.3945 12 H -2.5712 -1.1858 -1.8354 H 1 UNK 0.0778 13 H1 -2.7962 -0.2643 -0.3679 H 1 UNK 0.0778 14 H2 -2.4520 -1.9752 -0.2811 H 1 UNK 0.0778 15 H3 -0.7947 0.4100 -2.5674 H 1 UNK 0.0815 16 H4 -1.0246 1.3326 -1.1022 H 1 UNK 0.0815 17 H5 1.1657 1.7748 -1.0342 H 1 UNK 0.0323 18 H6 1.3879 0.8391 -2.5074 H 1 UNK 0.0323 19 H7 1.3405 0.6433 1.1836 H 1 UNK 0.0323 20 H8 1.6758 -1.0823 1.2537 H 1 UNK 0.0323 21 H9 -0.5080 -1.5074 1.2143 H 1 UNK 0.0815 22 H10 -0.8502 0.2033 1.1273 H 1 UNK 0.0815 23 H11 1.8828 -1.5897 -2.3868 H 1 UNK 0.0323 24 H12 1.9944 -2.3767 -0.8172 H 1 UNK 0.0323 25 H13 -0.1829 -2.8272 -0.8860 H 1 UNK 0.0815 26 H14 -0.3053 -2.0409 -2.4410 H 1 UNK 0.0815 27 H15 3.4501 1.0191 -0.2601 H 1 UNK 0.0563 28 H16 3.8114 -0.6441 -0.0639 H 1 UNK 0.0563 29 H17 3.1746 0.6431 -2.5708 H 1 UNK 0.2094 @BOND 1 11 10 1 2 3 4 1 3 3 2 1 4 4 5 1 5 9 8 1 6 9 2 1 7 8 5 1 8 1 2 1 9 2 7 1 10 5 10 1 11 5 6 1 12 7 6 1 13 1 12 1 14 1 13 1 15 1 14 1 16 3 15 1 17 3 16 1 18 4 17 1 19 4 18 1 20 6 19 1 21 6 20 1 22 7 21 1 23 7 22 1 24 8 23 1 25 8 24 1 26 9 25 1 27 9 26 1 28 10 27 1 29 10 28 1 30 11 29 1 @MOLECULE FDBF04079 36 38 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.9960 -1.0490 0.1230 C.ar 1 UNK -0.0186 2 C1 4.3040 -2.2230 -0.5170 C.ar 1 UNK -0.0561 3 C2 4.9600 -3.2190 0.2060 C.ar 1 UNK -0.0614 4 C3 5.2860 -3.0070 1.5460 C.ar 1 UNK -0.0617 5 C4 4.9570 -1.8000 2.1620 C.ar 1 UNK -0.0614 6 C5 4.3000 -0.8050 1.4380 C.ar 1 UNK -0.0561 7 N -0.7660 -0.7690 -0.7800 N.4 1 UNK 0.2353 8 C6 -0.4840 0.5250 -1.5500 C.3 1 UNK -0.0313 9 C7 1.0140 0.8260 -1.5050 C.3 1 UNK -0.0038 10 C8 1.7740 -0.2550 -0.7140 C.3 1 UNK 0.0152 11 C9 1.1850 -0.3030 0.7090 C.3 1 UNK -0.0038 12 C10 -0.3130 -0.6040 0.6750 C.3 1 UNK -0.0313 13 C11 1.5050 -1.6140 -1.3860 C.3 1 UNK -0.0038 14 C12 0.0090 -1.9230 -1.4250 C.3 1 UNK -0.0313 15 C13 3.2720 0.0490 -0.6750 C.3 1 UNK 0.0863 16 O 3.6880 0.0010 -2.0560 O.3 1 UNK -0.3866 17 H 4.0564 -2.3654 -1.5087 H 1 UNK 0.0621 18 H1 5.2041 -4.1121 -0.2498 H 1 UNK 0.0618 19 H2 5.7709 -3.7439 2.0816 H 1 UNK 0.0618 20 H3 5.1994 -1.6430 3.1528 H 1 UNK 0.0618 21 H4 4.0489 0.0926 1.8809 H 1 UNK 0.0621 22 H5 -1.7654 -0.9711 -0.8061 H 1 UNK 0.2033 23 H6 -0.7947 0.4100 -2.5674 H 1 UNK 0.0814 24 H7 -1.0246 1.3326 -1.1022 H 1 UNK 0.0814 25 H8 1.1657 1.7748 -1.0342 H 1 UNK 0.0323 26 H9 1.3879 0.8391 -2.5074 H 1 UNK 0.0323 27 H10 1.3405 0.6433 1.1836 H 1 UNK 0.0323 28 H11 1.6758 -1.0823 1.2537 H 1 UNK 0.0323 29 H12 -0.5080 -1.5074 1.2143 H 1 UNK 0.0814 30 H13 -0.8502 0.2033 1.1273 H 1 UNK 0.0814 31 H14 1.8828 -1.5897 -2.3868 H 1 UNK 0.0323 32 H15 1.9944 -2.3767 -0.8172 H 1 UNK 0.0323 33 H16 -0.1829 -2.8272 -0.8860 H 1 UNK 0.0814 34 H17 -0.3053 -2.0409 -2.4410 H 1 UNK 0.0814 35 H18 3.4915 0.9893 -0.2140 H 1 UNK 0.0649 36 H19 3.4690 -0.8669 -2.4297 H 1 UNK 0.2103 @BOND 1 16 15 1 2 8 9 1 3 8 7 1 4 9 10 1 5 14 13 1 6 14 7 1 7 13 10 1 8 7 12 1 9 10 15 1 10 10 11 1 11 15 1 1 12 2 1 ar 13 2 3 ar 14 1 6 ar 15 3 4 ar 16 12 11 1 17 6 5 ar 18 4 5 ar 19 2 17 1 20 3 18 1 21 4 19 1 22 5 20 1 23 6 21 1 24 7 22 1 25 8 23 1 26 8 24 1 27 9 25 1 28 9 26 1 29 11 27 1 30 11 28 1 31 12 29 1 32 12 30 1 33 13 31 1 34 13 32 1 35 14 33 1 36 14 34 1 37 15 35 1 38 16 36 1 @MOLECULE FDBF04080 36 38 0 0 0 SMALL GASTEIGER @ATOM 1 N -0.7660 -0.7690 -0.7800 N.4 1 UNK 0.2353 2 C -0.4840 0.5250 -1.5500 C.3 1 UNK -0.0313 3 C1 1.0140 0.8260 -1.5050 C.3 1 UNK -0.0038 4 C2 1.7740 -0.2550 -0.7140 C.3 1 UNK 0.0152 5 C3 1.1850 -0.3030 0.7090 C.3 1 UNK -0.0038 6 C4 -0.3130 -0.6040 0.6750 C.3 1 UNK -0.0313 7 C5 1.5050 -1.6140 -1.3860 C.3 1 UNK -0.0038 8 C6 0.0090 -1.9230 -1.4250 C.3 1 UNK -0.0313 9 C7 3.2720 0.0490 -0.6750 C.3 1 UNK 0.0863 10 O 3.6880 0.0010 -2.0560 O.3 1 UNK -0.3866 11 C8 3.6480 1.4430 -0.1460 C.ar 1 UNK -0.0186 12 C9 2.6470 2.2490 0.3370 C.ar 1 UNK -0.0561 13 C10 2.9890 3.5130 0.8160 C.ar 1 UNK -0.0614 14 C11 4.3200 3.9300 0.7960 C.ar 1 UNK -0.0617 15 C12 5.3090 3.0830 0.2970 C.ar 1 UNK -0.0614 16 C13 4.9680 1.8190 -0.1820 C.ar 1 UNK -0.0561 17 H -1.7654 -0.9711 -0.8061 H 1 UNK 0.2033 18 H1 -0.7947 0.4100 -2.5674 H 1 UNK 0.0814 19 H2 -1.0246 1.3326 -1.1022 H 1 UNK 0.0814 20 H3 1.1657 1.7748 -1.0342 H 1 UNK 0.0323 21 H4 1.3879 0.8391 -2.5074 H 1 UNK 0.0323 22 H5 1.3405 0.6433 1.1836 H 1 UNK 0.0323 23 H6 1.6758 -1.0823 1.2537 H 1 UNK 0.0323 24 H7 -0.5080 -1.5074 1.2143 H 1 UNK 0.0814 25 H8 -0.8502 0.2033 1.1273 H 1 UNK 0.0814 26 H9 1.8828 -1.5897 -2.3868 H 1 UNK 0.0323 27 H10 1.9944 -2.3767 -0.8172 H 1 UNK 0.0323 28 H11 -0.1829 -2.8272 -0.8860 H 1 UNK 0.0814 29 H12 -0.3053 -2.0409 -2.4410 H 1 UNK 0.0814 30 H13 3.7360 -0.6512 -0.0122 H 1 UNK 0.0649 31 H14 3.2068 0.6741 -2.5622 H 1 UNK 0.2103 32 H15 1.6664 1.9275 0.3453 H 1 UNK 0.0621 33 H16 2.2573 4.1401 1.1854 H 1 UNK 0.0618 34 H17 4.5728 4.8656 1.1506 H 1 UNK 0.0618 35 H18 6.2936 3.3919 0.2823 H 1 UNK 0.0618 36 H19 5.6895 1.1820 -0.5543 H 1 UNK 0.0621 @BOND 1 10 9 1 2 2 3 1 3 2 1 1 4 3 4 1 5 8 7 1 6 8 1 1 7 7 4 1 8 1 6 1 9 4 9 1 10 4 5 1 11 9 11 1 12 16 11 ar 13 16 15 ar 14 11 12 ar 15 15 14 ar 16 12 13 ar 17 6 5 1 18 14 13 ar 19 1 17 1 20 2 18 1 21 2 19 1 22 3 20 1 23 3 21 1 24 5 22 1 25 5 23 1 26 6 24 1 27 6 25 1 28 7 26 1 29 7 27 1 30 8 28 1 31 8 29 1 32 9 30 1 33 10 31 1 34 12 32 1 35 13 33 1 36 14 34 1 37 15 35 1 38 16 36 1 @MOLECULE FDBF04081 39 41 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.2570 -1.0710 -0.8190 C.3 1 UNK -0.0413 2 C1 3.9960 -1.0490 0.1230 C.ar 1 UNK -0.0186 3 C2 4.3040 -2.2230 -0.5170 C.ar 1 UNK -0.0561 4 C3 4.9600 -3.2190 0.2060 C.ar 1 UNK -0.0614 5 C4 5.2860 -3.0070 1.5460 C.ar 1 UNK -0.0617 6 C5 4.9570 -1.8000 2.1620 C.ar 1 UNK -0.0614 7 C6 4.3000 -0.8050 1.4380 C.ar 1 UNK -0.0561 8 N -0.7660 -0.7690 -0.7800 N.4 1 UNK 0.2412 9 C7 -0.4840 0.5250 -1.5500 C.3 1 UNK -0.0297 10 C8 1.0140 0.8260 -1.5050 C.3 1 UNK -0.0038 11 C9 1.7740 -0.2550 -0.7140 C.3 1 UNK 0.0152 12 C10 1.1850 -0.3030 0.7090 C.3 1 UNK -0.0038 13 C11 -0.3130 -0.6040 0.6750 C.3 1 UNK -0.0297 14 C12 1.5050 -1.6140 -1.3860 C.3 1 UNK -0.0038 15 C13 0.0090 -1.9230 -1.4250 C.3 1 UNK -0.0297 16 C14 3.2720 0.0490 -0.6750 C.3 1 UNK 0.0863 17 O 3.6880 0.0010 -2.0560 O.3 1 UNK -0.3866 18 H -2.5712 -1.1858 -1.8354 H 1 UNK 0.0778 19 H1 -2.7962 -0.2643 -0.3679 H 1 UNK 0.0778 20 H2 -2.4520 -1.9752 -0.2811 H 1 UNK 0.0778 21 H3 4.0564 -2.3654 -1.5087 H 1 UNK 0.0621 22 H4 5.2041 -4.1121 -0.2498 H 1 UNK 0.0618 23 H5 5.7709 -3.7439 2.0816 H 1 UNK 0.0618 24 H6 5.1994 -1.6430 3.1528 H 1 UNK 0.0618 25 H7 4.0489 0.0926 1.8809 H 1 UNK 0.0621 26 H8 -0.7947 0.4100 -2.5674 H 1 UNK 0.0815 27 H9 -1.0246 1.3326 -1.1022 H 1 UNK 0.0815 28 H10 1.1657 1.7748 -1.0342 H 1 UNK 0.0323 29 H11 1.3879 0.8391 -2.5074 H 1 UNK 0.0323 30 H12 1.3405 0.6433 1.1836 H 1 UNK 0.0323 31 H13 1.6758 -1.0823 1.2537 H 1 UNK 0.0323 32 H14 -0.5080 -1.5074 1.2143 H 1 UNK 0.0815 33 H15 -0.8502 0.2033 1.1273 H 1 UNK 0.0815 34 H16 1.8828 -1.5897 -2.3868 H 1 UNK 0.0323 35 H17 1.9944 -2.3767 -0.8172 H 1 UNK 0.0323 36 H18 -0.1829 -2.8272 -0.8860 H 1 UNK 0.0815 37 H19 -0.3053 -2.0409 -2.4410 H 1 UNK 0.0815 38 H20 3.4915 0.9893 -0.2140 H 1 UNK 0.0649 39 H21 3.4690 -0.8669 -2.4297 H 1 UNK 0.2103 @BOND 1 17 16 1 2 9 10 1 3 9 8 1 4 10 11 1 5 15 14 1 6 15 8 1 7 14 11 1 8 1 8 1 9 8 13 1 10 11 16 1 11 11 12 1 12 16 2 1 13 3 2 ar 14 3 4 ar 15 2 7 ar 16 4 5 ar 17 13 12 1 18 7 6 ar 19 5 6 ar 20 1 18 1 21 1 19 1 22 1 20 1 23 3 21 1 24 4 22 1 25 5 23 1 26 6 24 1 27 7 25 1 28 9 26 1 29 9 27 1 30 10 28 1 31 10 29 1 32 12 30 1 33 12 31 1 34 13 32 1 35 13 33 1 36 14 34 1 37 14 35 1 38 15 36 1 39 15 37 1 40 16 38 1 41 17 39 1 @MOLECULE FDBF04082 39 41 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.2570 -1.0710 -0.8190 C.3 1 UNK -0.0413 2 N -0.7660 -0.7690 -0.7800 N.4 1 UNK 0.2412 3 C1 -0.4840 0.5250 -1.5500 C.3 1 UNK -0.0297 4 C2 1.0140 0.8260 -1.5050 C.3 1 UNK -0.0038 5 C3 1.7740 -0.2550 -0.7140 C.3 1 UNK 0.0152 6 C4 1.1850 -0.3030 0.7090 C.3 1 UNK -0.0038 7 C5 -0.3130 -0.6040 0.6750 C.3 1 UNK -0.0297 8 C6 1.5050 -1.6140 -1.3860 C.3 1 UNK -0.0038 9 C7 0.0090 -1.9230 -1.4250 C.3 1 UNK -0.0297 10 C8 3.2720 0.0490 -0.6750 C.3 1 UNK 0.0863 11 O 3.6880 0.0010 -2.0560 O.3 1 UNK -0.3866 12 C9 3.6480 1.4430 -0.1460 C.ar 1 UNK -0.0186 13 C10 2.6470 2.2490 0.3370 C.ar 1 UNK -0.0561 14 C11 2.9890 3.5130 0.8160 C.ar 1 UNK -0.0614 15 C12 4.3200 3.9300 0.7960 C.ar 1 UNK -0.0617 16 C13 5.3090 3.0830 0.2970 C.ar 1 UNK -0.0614 17 C14 4.9680 1.8190 -0.1820 C.ar 1 UNK -0.0561 18 H -2.5712 -1.1858 -1.8354 H 1 UNK 0.0778 19 H1 -2.7962 -0.2643 -0.3679 H 1 UNK 0.0778 20 H2 -2.4520 -1.9752 -0.2811 H 1 UNK 0.0778 21 H3 -0.7947 0.4100 -2.5674 H 1 UNK 0.0815 22 H4 -1.0246 1.3326 -1.1022 H 1 UNK 0.0815 23 H5 1.1657 1.7748 -1.0342 H 1 UNK 0.0323 24 H6 1.3879 0.8391 -2.5074 H 1 UNK 0.0323 25 H7 1.3405 0.6433 1.1836 H 1 UNK 0.0323 26 H8 1.6758 -1.0823 1.2537 H 1 UNK 0.0323 27 H9 -0.5080 -1.5074 1.2143 H 1 UNK 0.0815 28 H10 -0.8502 0.2033 1.1273 H 1 UNK 0.0815 29 H11 1.8828 -1.5897 -2.3868 H 1 UNK 0.0323 30 H12 1.9944 -2.3767 -0.8172 H 1 UNK 0.0323 31 H13 -0.1829 -2.8272 -0.8860 H 1 UNK 0.0815 32 H14 -0.3053 -2.0409 -2.4410 H 1 UNK 0.0815 33 H15 3.7360 -0.6512 -0.0122 H 1 UNK 0.0649 34 H16 3.2068 0.6741 -2.5622 H 1 UNK 0.2103 35 H17 1.6664 1.9275 0.3453 H 1 UNK 0.0621 36 H18 2.2573 4.1401 1.1854 H 1 UNK 0.0618 37 H19 4.5728 4.8656 1.1506 H 1 UNK 0.0618 38 H20 6.2936 3.3919 0.2823 H 1 UNK 0.0618 39 H21 5.6895 1.1820 -0.5543 H 1 UNK 0.0621 @BOND 1 11 10 1 2 3 4 1 3 3 2 1 4 4 5 1 5 9 8 1 6 9 2 1 7 8 5 1 8 1 2 1 9 2 7 1 10 5 10 1 11 5 6 1 12 10 12 1 13 17 12 ar 14 17 16 ar 15 12 13 ar 16 16 15 ar 17 13 14 ar 18 7 6 1 19 15 14 ar 20 1 18 1 21 1 19 1 22 1 20 1 23 3 21 1 24 3 22 1 25 4 23 1 26 4 24 1 27 6 25 1 28 6 26 1 29 7 27 1 30 7 28 1 31 8 29 1 32 8 30 1 33 9 31 1 34 9 32 1 35 10 33 1 36 11 34 1 37 13 35 1 38 14 36 1 39 15 37 1 40 16 38 1 41 17 39 1 @MOLECULE FDBF04083 32 33 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.2570 -1.0710 -0.8190 C.3 1 UNK -0.0330 2 N -0.7660 -0.7690 -0.7800 N.4 1 UNK 0.2431 3 C1 -0.4840 0.5250 -1.5500 C.3 1 UNK -0.0295 4 C2 1.0140 0.8260 -1.5050 C.3 1 UNK -0.0043 5 C3 1.7740 -0.2550 -0.7140 C.3 1 UNK 0.0083 6 C4 1.1850 -0.3030 0.7090 C.3 1 UNK -0.0043 7 C5 -0.3130 -0.6040 0.6750 C.3 1 UNK -0.0295 8 C6 1.5050 -1.6140 -1.3860 C.3 1 UNK -0.0043 9 C7 0.0090 -1.9230 -1.4250 C.3 1 UNK -0.0295 10 C8 3.2720 0.0490 -0.6750 C.3 1 UNK 0.0504 11 O 3.6880 0.0010 -2.0560 O.3 1 UNK -0.3945 12 C9 -3.0140 0.0600 -0.1510 C.3 1 UNK -0.0244 13 H -2.4502 -1.9864 -0.2997 H 1 UNK 0.0812 14 H1 -2.5774 -1.1661 -1.8355 H 1 UNK 0.0812 15 H2 -0.7947 0.4100 -2.5674 H 1 UNK 0.0815 16 H3 -1.0246 1.3326 -1.1022 H 1 UNK 0.0815 17 H4 1.1657 1.7748 -1.0342 H 1 UNK 0.0323 18 H5 1.3879 0.8391 -2.5074 H 1 UNK 0.0323 19 H6 1.3405 0.6433 1.1836 H 1 UNK 0.0323 20 H7 1.6758 -1.0823 1.2537 H 1 UNK 0.0323 21 H8 -0.5080 -1.5074 1.2143 H 1 UNK 0.0815 22 H9 -0.8502 0.2033 1.1273 H 1 UNK 0.0815 23 H10 1.8828 -1.5897 -2.3868 H 1 UNK 0.0323 24 H11 1.9944 -2.3767 -0.8172 H 1 UNK 0.0323 25 H12 -0.1829 -2.8272 -0.8860 H 1 UNK 0.0815 26 H13 -0.3053 -2.0409 -2.4410 H 1 UNK 0.0815 27 H14 3.4501 1.0191 -0.2601 H 1 UNK 0.0563 28 H15 3.8114 -0.6441 -0.0639 H 1 UNK 0.0563 29 H16 3.1746 0.6431 -2.5708 H 1 UNK 0.2094 30 H17 -2.6922 0.1533 0.8652 H 1 UNK 0.0281 31 H18 -4.0630 -0.1498 -0.1751 H 1 UNK 0.0281 32 H19 -2.8212 0.9747 -0.6716 H 1 UNK 0.0281 @BOND 1 11 10 1 2 3 4 1 3 3 2 1 4 4 5 1 5 9 8 1 6 9 2 1 7 8 5 1 8 1 2 1 9 1 12 1 10 2 7 1 11 5 10 1 12 5 6 1 13 7 6 1 14 1 13 1 15 1 14 1 16 3 15 1 17 3 16 1 18 4 17 1 19 4 18 1 20 6 19 1 21 6 20 1 22 7 21 1 23 7 22 1 24 8 23 1 25 8 24 1 26 9 25 1 27 9 26 1 28 10 27 1 29 10 28 1 30 11 29 1 31 12 30 1 32 12 31 1 33 12 32 1 @MOLECULE FDBF04084 42 44 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.2570 -1.0710 -0.8190 C.3 1 UNK -0.0330 2 C1 3.9960 -1.0490 0.1230 C.ar 1 UNK -0.0186 3 C2 4.3040 -2.2230 -0.5170 C.ar 1 UNK -0.0561 4 C3 4.9600 -3.2190 0.2060 C.ar 1 UNK -0.0614 5 C4 5.2860 -3.0070 1.5460 C.ar 1 UNK -0.0617 6 C5 4.9570 -1.8000 2.1620 C.ar 1 UNK -0.0614 7 C6 4.3000 -0.8050 1.4380 C.ar 1 UNK -0.0561 8 N -0.7660 -0.7690 -0.7800 N.4 1 UNK 0.2431 9 C7 -0.4840 0.5250 -1.5500 C.3 1 UNK -0.0295 10 C8 1.0140 0.8260 -1.5050 C.3 1 UNK -0.0038 11 C9 1.7740 -0.2550 -0.7140 C.3 1 UNK 0.0152 12 C10 1.1850 -0.3030 0.7090 C.3 1 UNK -0.0038 13 C11 -0.3130 -0.6040 0.6750 C.3 1 UNK -0.0295 14 C12 1.5050 -1.6140 -1.3860 C.3 1 UNK -0.0038 15 C13 0.0090 -1.9230 -1.4250 C.3 1 UNK -0.0295 16 C14 3.2720 0.0490 -0.6750 C.3 1 UNK 0.0863 17 O 3.6880 0.0010 -2.0560 O.3 1 UNK -0.3866 18 C15 -3.0140 0.0600 -0.1510 C.3 1 UNK -0.0244 19 H -2.4502 -1.9864 -0.2997 H 1 UNK 0.0812 20 H1 -2.5774 -1.1661 -1.8355 H 1 UNK 0.0812 21 H2 4.0564 -2.3654 -1.5087 H 1 UNK 0.0621 22 H3 5.2041 -4.1121 -0.2498 H 1 UNK 0.0618 23 H4 5.7709 -3.7439 2.0816 H 1 UNK 0.0618 24 H5 5.1994 -1.6430 3.1528 H 1 UNK 0.0618 25 H6 4.0489 0.0926 1.8809 H 1 UNK 0.0621 26 H7 -0.7947 0.4100 -2.5674 H 1 UNK 0.0815 27 H8 -1.0246 1.3326 -1.1022 H 1 UNK 0.0815 28 H9 1.1657 1.7748 -1.0342 H 1 UNK 0.0323 29 H10 1.3879 0.8391 -2.5074 H 1 UNK 0.0323 30 H11 1.3405 0.6433 1.1836 H 1 UNK 0.0323 31 H12 1.6758 -1.0823 1.2537 H 1 UNK 0.0323 32 H13 -0.5080 -1.5074 1.2143 H 1 UNK 0.0815 33 H14 -0.8502 0.2033 1.1273 H 1 UNK 0.0815 34 H15 1.8828 -1.5897 -2.3868 H 1 UNK 0.0323 35 H16 1.9944 -2.3767 -0.8172 H 1 UNK 0.0323 36 H17 -0.1829 -2.8272 -0.8860 H 1 UNK 0.0815 37 H18 -0.3053 -2.0409 -2.4410 H 1 UNK 0.0815 38 H19 3.4915 0.9893 -0.2140 H 1 UNK 0.0649 39 H20 3.4690 -0.8669 -2.4297 H 1 UNK 0.2103 40 H21 -2.6922 0.1533 0.8652 H 1 UNK 0.0281 41 H22 -4.0630 -0.1498 -0.1751 H 1 UNK 0.0281 42 H23 -2.8212 0.9747 -0.6716 H 1 UNK 0.0281 @BOND 1 17 16 1 2 9 10 1 3 9 8 1 4 10 11 1 5 15 14 1 6 15 8 1 7 14 11 1 8 1 8 1 9 1 18 1 10 8 13 1 11 11 16 1 12 11 12 1 13 16 2 1 14 3 2 ar 15 3 4 ar 16 2 7 ar 17 4 5 ar 18 13 12 1 19 7 6 ar 20 5 6 ar 21 1 19 1 22 1 20 1 23 3 21 1 24 4 22 1 25 5 23 1 26 6 24 1 27 7 25 1 28 9 26 1 29 9 27 1 30 10 28 1 31 10 29 1 32 12 30 1 33 12 31 1 34 13 32 1 35 13 33 1 36 14 34 1 37 14 35 1 38 15 36 1 39 15 37 1 40 16 38 1 41 17 39 1 42 18 40 1 43 18 41 1 44 18 42 1 @MOLECULE FDBF04085 42 44 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.2570 -1.0710 -0.8190 C.3 1 UNK -0.0330 2 N -0.7660 -0.7690 -0.7800 N.4 1 UNK 0.2431 3 C1 -0.4840 0.5250 -1.5500 C.3 1 UNK -0.0295 4 C2 1.0140 0.8260 -1.5050 C.3 1 UNK -0.0038 5 C3 1.7740 -0.2550 -0.7140 C.3 1 UNK 0.0152 6 C4 1.1850 -0.3030 0.7090 C.3 1 UNK -0.0038 7 C5 -0.3130 -0.6040 0.6750 C.3 1 UNK -0.0295 8 C6 1.5050 -1.6140 -1.3860 C.3 1 UNK -0.0038 9 C7 0.0090 -1.9230 -1.4250 C.3 1 UNK -0.0295 10 C8 3.2720 0.0490 -0.6750 C.3 1 UNK 0.0863 11 O 3.6880 0.0010 -2.0560 O.3 1 UNK -0.3866 12 C9 3.6480 1.4430 -0.1460 C.ar 1 UNK -0.0186 13 C10 2.6470 2.2490 0.3370 C.ar 1 UNK -0.0561 14 C11 2.9890 3.5130 0.8160 C.ar 1 UNK -0.0614 15 C12 4.3200 3.9300 0.7960 C.ar 1 UNK -0.0617 16 C13 5.3090 3.0830 0.2970 C.ar 1 UNK -0.0614 17 C14 4.9680 1.8190 -0.1820 C.ar 1 UNK -0.0561 18 C15 -3.0140 0.0600 -0.1510 C.3 1 UNK -0.0244 19 H -2.4502 -1.9864 -0.2997 H 1 UNK 0.0812 20 H1 -2.5774 -1.1661 -1.8355 H 1 UNK 0.0812 21 H2 -0.7947 0.4100 -2.5674 H 1 UNK 0.0815 22 H3 -1.0246 1.3326 -1.1022 H 1 UNK 0.0815 23 H4 1.1657 1.7748 -1.0342 H 1 UNK 0.0323 24 H5 1.3879 0.8391 -2.5074 H 1 UNK 0.0323 25 H6 1.3405 0.6433 1.1836 H 1 UNK 0.0323 26 H7 1.6758 -1.0823 1.2537 H 1 UNK 0.0323 27 H8 -0.5080 -1.5074 1.2143 H 1 UNK 0.0815 28 H9 -0.8502 0.2033 1.1273 H 1 UNK 0.0815 29 H10 1.8828 -1.5897 -2.3868 H 1 UNK 0.0323 30 H11 1.9944 -2.3767 -0.8172 H 1 UNK 0.0323 31 H12 -0.1829 -2.8272 -0.8860 H 1 UNK 0.0815 32 H13 -0.3053 -2.0409 -2.4410 H 1 UNK 0.0815 33 H14 3.7360 -0.6512 -0.0122 H 1 UNK 0.0649 34 H15 3.2068 0.6741 -2.5622 H 1 UNK 0.2103 35 H16 1.6664 1.9275 0.3453 H 1 UNK 0.0621 36 H17 2.2573 4.1401 1.1854 H 1 UNK 0.0618 37 H18 4.5728 4.8656 1.1506 H 1 UNK 0.0618 38 H19 6.2936 3.3919 0.2823 H 1 UNK 0.0618 39 H20 5.6895 1.1820 -0.5543 H 1 UNK 0.0621 40 H21 -2.6922 0.1533 0.8652 H 1 UNK 0.0281 41 H22 -4.0630 -0.1498 -0.1751 H 1 UNK 0.0281 42 H23 -2.8212 0.9747 -0.6716 H 1 UNK 0.0281 @BOND 1 11 10 1 2 3 4 1 3 3 2 1 4 4 5 1 5 9 8 1 6 9 2 1 7 8 5 1 8 1 2 1 9 1 18 1 10 2 7 1 11 5 10 1 12 5 6 1 13 10 12 1 14 17 12 ar 15 17 16 ar 16 12 13 ar 17 16 15 ar 18 13 14 ar 19 7 6 1 20 15 14 ar 21 1 19 1 22 1 20 1 23 3 21 1 24 3 22 1 25 4 23 1 26 4 24 1 27 6 25 1 28 6 26 1 29 7 27 1 30 7 28 1 31 8 29 1 32 8 30 1 33 9 31 1 34 9 32 1 35 10 33 1 36 11 34 1 37 13 35 1 38 14 36 1 39 15 37 1 40 16 38 1 41 17 39 1 42 18 40 1 43 18 41 1 44 18 42 1 @MOLECULE FDBF04086 33 34 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.2570 -1.0710 -0.8190 C.3 1 UNK -0.0064 2 O -4.4050 -0.2330 -0.1520 O.3 1 UNK -0.3898 3 N -0.7660 -0.7690 -0.7800 N.4 1 UNK 0.2450 4 C1 -0.4840 0.5250 -1.5500 C.3 1 UNK -0.0294 5 C2 1.0140 0.8260 -1.5050 C.3 1 UNK -0.0043 6 C3 1.7740 -0.2550 -0.7140 C.3 1 UNK 0.0083 7 C4 1.1850 -0.3030 0.7090 C.3 1 UNK -0.0043 8 C5 -0.3130 -0.6040 0.6750 C.3 1 UNK -0.0294 9 C6 1.5050 -1.6140 -1.3860 C.3 1 UNK -0.0043 10 C7 0.0090 -1.9230 -1.4250 C.3 1 UNK -0.0294 11 C8 3.2720 0.0490 -0.6750 C.3 1 UNK 0.0504 12 O1 3.6880 0.0010 -2.0560 O.3 1 UNK -0.3945 13 C9 -3.0140 0.0600 -0.1510 C.3 1 UNK 0.0841 14 H -2.4502 -1.9864 -0.2997 H 1 UNK 0.0838 15 H1 -2.5774 -1.1661 -1.8355 H 1 UNK 0.0838 16 H2 -4.8883 0.4912 0.2756 H 1 UNK 0.2096 17 H3 -0.7947 0.4100 -2.5674 H 1 UNK 0.0815 18 H4 -1.0246 1.3326 -1.1022 H 1 UNK 0.0815 19 H5 1.1657 1.7748 -1.0342 H 1 UNK 0.0323 20 H6 1.3879 0.8391 -2.5074 H 1 UNK 0.0323 21 H7 1.3405 0.6433 1.1836 H 1 UNK 0.0323 22 H8 1.6758 -1.0823 1.2537 H 1 UNK 0.0323 23 H9 -0.5080 -1.5074 1.2143 H 1 UNK 0.0815 24 H10 -0.8502 0.2033 1.1273 H 1 UNK 0.0815 25 H11 1.8828 -1.5897 -2.3868 H 1 UNK 0.0323 26 H12 1.9944 -2.3767 -0.8172 H 1 UNK 0.0323 27 H13 -0.1829 -2.8272 -0.8860 H 1 UNK 0.0815 28 H14 -0.3053 -2.0409 -2.4410 H 1 UNK 0.0815 29 H15 3.4501 1.0191 -0.2601 H 1 UNK 0.0563 30 H16 3.8114 -0.6441 -0.0639 H 1 UNK 0.0563 31 H17 3.1746 0.6431 -2.5708 H 1 UNK 0.2094 32 H18 -2.8411 0.9699 -0.6868 H 1 UNK 0.0610 33 H19 -2.6739 0.1690 0.8577 H 1 UNK 0.0610 @BOND 1 12 11 1 2 4 5 1 3 4 3 1 4 5 6 1 5 10 9 1 6 10 3 1 7 9 6 1 8 1 3 1 9 1 13 1 10 3 8 1 11 6 11 1 12 6 7 1 13 2 13 1 14 8 7 1 15 1 14 1 16 1 15 1 17 2 16 1 18 4 17 1 19 4 18 1 20 5 19 1 21 5 20 1 22 7 21 1 23 7 22 1 24 8 23 1 25 8 24 1 26 9 25 1 27 9 26 1 28 10 27 1 29 10 28 1 30 11 29 1 31 11 30 1 32 12 31 1 33 13 32 1 34 13 33 1 @MOLECULE FDBF04087 26 27 0 0 0 SMALL GASTEIGER @ATOM 1 N -0.7660 -0.7690 -0.7800 N.4 1 UNK 0.2353 2 C -0.4840 0.5250 -1.5500 C.3 1 UNK -0.0313 3 C1 1.0140 0.8260 -1.5050 C.3 1 UNK -0.0044 4 C2 1.7740 -0.2550 -0.7140 C.3 1 UNK 0.0083 5 C3 1.1850 -0.3030 0.7090 C.3 1 UNK -0.0044 6 C4 -0.3130 -0.6040 0.6750 C.3 1 UNK -0.0313 7 C5 1.5050 -1.6140 -1.3860 C.3 1 UNK -0.0044 8 C6 0.0090 -1.9230 -1.4250 C.3 1 UNK -0.0313 9 C7 3.2720 0.0490 -0.6750 C.3 1 UNK 0.0504 10 O 3.6880 0.0010 -2.0560 O.3 1 UNK -0.3945 11 H -1.7654 -0.9711 -0.8061 H 1 UNK 0.2033 12 H1 -1.0241 1.3324 -1.1013 H 1 UNK 0.0814 13 H2 -0.7953 0.4108 -2.5673 H 1 UNK 0.0814 14 H3 1.1657 1.7748 -1.0342 H 1 UNK 0.0323 15 H4 1.3879 0.8391 -2.5074 H 1 UNK 0.0323 16 H5 1.3405 0.6433 1.1836 H 1 UNK 0.0323 17 H6 1.6758 -1.0823 1.2537 H 1 UNK 0.0323 18 H7 -0.5080 -1.5074 1.2143 H 1 UNK 0.0814 19 H8 -0.8502 0.2033 1.1273 H 1 UNK 0.0814 20 H9 2.0060 -2.3818 -0.8342 H 1 UNK 0.0323 21 H10 1.8696 -1.5737 -2.3912 H 1 UNK 0.0323 22 H11 -0.3050 -2.0400 -2.4412 H 1 UNK 0.0814 23 H12 -0.1833 -2.8276 -0.8868 H 1 UNK 0.0814 24 H13 3.7921 -0.6867 -0.0978 H 1 UNK 0.0563 25 H14 3.4831 0.9940 -0.2197 H 1 UNK 0.0563 26 H15 3.4780 -0.8704 -2.4268 H 1 UNK 0.2094 @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 4 7 1 8 4 9 1 9 5 6 1 10 7 8 1 11 9 10 1 12 1 11 1 13 2 12 1 14 2 13 1 15 3 14 1 16 3 15 1 17 5 16 1 18 5 17 1 19 6 18 1 20 6 19 1 21 7 20 1 22 7 21 1 23 8 22 1 24 8 23 1 25 9 24 1 26 9 25 1 27 10 26 1 @MOLECULE FDBF04088 21 22 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.7810 -1.0790 1.2960 C.ar 1 UNK -0.0430 2 C1 0.8470 -2.4730 1.2230 C.ar 1 UNK 0.0283 3 N 1.9750 -3.0860 0.8080 N.ar 1 UNK -0.2550 4 C2 3.0660 -2.3760 0.4530 C.ar 1 UNK 0.0710 5 C3 4.2200 -3.0400 0.0300 C.ar 1 UNK -0.0350 6 C4 5.3620 -2.3230 -0.3440 C.ar 1 UNK -0.0476 7 C5 5.3460 -0.9240 -0.2910 C.ar 1 UNK 0.0372 8 C6 4.1910 -0.2600 0.1330 C.ar 1 UNK -0.0405 9 C7 3.0530 -0.9790 0.5040 C.ar 1 UNK 0.0011 10 C8 1.8960 -0.3210 0.9280 C.ar 1 UNK -0.0511 11 C9 6.5510 -0.0980 -0.6830 C.2 1 UNK 0.2416 12 N1 7.6240 -0.6540 -1.0750 N.am 1 UNK -0.3253 13 O 6.5010 1.1340 -0.6250 O.2 1 UNK -0.2704 14 H -0.0821 -0.6141 1.6183 H 1 UNK 0.0633 15 H1 0.0257 -3.0385 1.4889 H 1 UNK 0.0830 16 H2 4.2304 -4.0713 -0.0071 H 1 UNK 0.0639 17 H3 6.2097 -2.8217 -0.6566 H 1 UNK 0.0626 18 H4 4.1794 0.7712 0.1721 H 1 UNK 0.0632 19 H5 1.8650 0.7097 0.9689 H 1 UNK 0.0625 20 H6 8.4002 -0.1033 -1.3269 H 1 UNK 0.1453 21 H7 7.6793 -1.6356 -1.1269 H 1 UNK 0.1453 @BOND 1 12 11 am 2 11 13 2 3 11 7 1 4 6 7 ar 5 6 5 ar 6 7 8 ar 7 5 4 ar 8 8 9 ar 9 4 9 ar 10 4 3 ar 11 9 10 ar 12 3 2 ar 13 10 1 ar 14 2 1 ar 15 1 14 1 16 2 15 1 17 5 16 1 18 6 17 1 19 8 18 1 20 10 19 1 21 12 20 1 22 12 21 1 @MOLECULE FDBF04089 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 C -7.5860 3.7110 -0.0900 C.3 1 UNK -0.0328 2 C1 -7.2850 2.7290 -1.2380 C.3 1 UNK -0.0328 3 C2 -6.3430 2.8050 -0.0230 C.3 1 UNK 0.0230 4 C3 -4.0830 2.9780 -0.0690 C.2 1 UNK 0.2002 5 N -5.1700 3.5750 -0.3740 N.am 1 UNK -0.3150 6 O -4.1140 1.8430 0.4800 O.2 1 UNK -0.2795 7 H -8.4141 3.5324 0.5636 H 1 UNK 0.0284 8 H1 -7.7591 4.7647 -0.0212 H 1 UNK 0.0284 9 H2 -6.9630 3.0998 -2.1887 H 1 UNK 0.0284 10 H3 -7.8278 1.9472 -1.7268 H 1 UNK 0.0284 11 H4 -5.9450 2.1040 0.6806 H 1 UNK 0.0498 12 H5 -3.1759 3.4260 -0.2725 H 1 UNK 0.1251 13 H6 -5.2056 4.4614 -0.8009 H 1 UNK 0.1487 @BOND 1 2 1 1 2 2 3 1 3 5 4 am 4 5 3 1 5 1 3 1 6 4 6 2 7 1 7 1 8 1 8 1 9 2 9 1 10 2 10 1 11 3 11 1 12 4 12 1 13 5 13 1 @MOLECULE FDBF04090 21 22 0 0 0 SMALL GASTEIGER @ATOM 1 C 6.4220 -4.4220 -0.7830 C.3 1 UNK 0.0788 2 O 6.5140 -2.9920 -0.7660 O.3 1 UNK -0.4950 3 C1 0.7810 -1.0790 1.2960 C.ar 1 UNK -0.0430 4 C2 0.8470 -2.4730 1.2230 C.ar 1 UNK 0.0283 5 N 1.9750 -3.0860 0.8080 N.ar 1 UNK -0.2549 6 C3 3.0660 -2.3760 0.4530 C.ar 1 UNK 0.0744 7 C4 4.2200 -3.0400 0.0300 C.ar 1 UNK 0.0060 8 C5 5.3620 -2.3230 -0.3440 C.ar 1 UNK 0.1221 9 C6 5.3460 -0.9240 -0.2910 C.ar 1 UNK -0.0193 10 C7 4.1910 -0.2600 0.1330 C.ar 1 UNK -0.0491 11 C8 3.0530 -0.9790 0.5040 C.ar 1 UNK 0.0006 12 C9 1.8960 -0.3210 0.9280 C.ar 1 UNK -0.0511 13 H 7.3502 -4.8351 -1.1187 H 1 UNK 0.0660 14 H1 5.6377 -4.7211 -1.4466 H 1 UNK 0.0660 15 H2 6.2094 -4.7775 0.2036 H 1 UNK 0.0660 16 H3 -0.0821 -0.6141 1.6183 H 1 UNK 0.0633 17 H4 0.0257 -3.0385 1.4889 H 1 UNK 0.0830 18 H5 4.2304 -4.0713 -0.0071 H 1 UNK 0.0676 19 H6 6.1830 -0.3854 -0.5637 H 1 UNK 0.0654 20 H7 4.1794 0.7712 0.1721 H 1 UNK 0.0625 21 H8 1.8650 0.7097 0.9689 H 1 UNK 0.0625 @BOND 1 1 2 1 2 2 8 1 3 8 9 ar 4 8 7 ar 5 9 10 ar 6 7 6 ar 7 10 11 ar 8 6 11 ar 9 6 5 ar 10 11 12 ar 11 5 4 ar 12 12 3 ar 13 4 3 ar 14 1 13 1 15 1 14 1 16 1 15 1 17 3 16 1 18 4 17 1 19 7 18 1 20 9 19 1 21 10 20 1 22 12 21 1 @MOLECULE FDBF04091 18 18 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.3150 2.9090 1.2240 C.ar 1 UNK -0.0599 2 C1 -0.8910 3.5300 0.8890 C.ar 1 UNK -0.0390 3 C2 -1.7540 2.9390 -0.0380 C.ar 1 UNK 0.0531 4 C3 -1.3850 1.7430 -0.6630 C.ar 1 UNK 0.0622 5 C4 -0.1830 1.1190 -0.3190 C.ar 1 UNK -0.0416 6 C5 0.6660 1.6940 0.6310 C.ar 1 UNK -0.0603 7 Cl -2.4100 1.0140 -1.8820 Cl 1 UNK -0.0816 8 C6 -4.0830 2.9780 -0.0690 C.2 1 UNK 0.3013 9 N -5.1700 3.5750 -0.3740 N.am 1 UNK -0.3131 10 O -4.1140 1.8430 0.4800 O.2 1 UNK -0.2527 11 N1 -2.9330 3.5390 -0.3200 N.am 1 UNK -0.2683 12 H 0.9475 3.3488 1.9107 H 1 UNK 0.0618 13 H1 -1.1455 4.4287 1.3278 H 1 UNK 0.0637 14 H2 0.0795 0.2282 -0.7691 H 1 UNK 0.0633 15 H3 1.5466 1.2238 0.8926 H 1 UNK 0.0618 16 H4 -5.1416 4.4609 -0.8025 H 1 UNK 0.1465 17 H5 -6.0364 3.1493 -0.1807 H 1 UNK 0.1465 18 H6 -2.9224 4.4337 -0.7306 H 1 UNK 0.1564 @BOND 1 7 4 1 2 4 5 ar 3 4 3 ar 4 9 8 am 5 11 8 am 6 11 3 1 7 5 6 ar 8 8 10 2 9 3 2 ar 10 6 1 ar 11 2 1 ar 12 1 12 1 13 2 13 1 14 5 14 1 15 6 15 1 16 9 16 1 17 9 17 1 18 11 18 1 @MOLECULE FDBF04092 15 15 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.3150 2.9090 1.2240 C.ar 1 UNK -0.0184 2 C1 -0.8910 3.5300 0.8890 C.ar 1 UNK -0.0362 3 C2 -1.7540 2.9390 -0.0380 C.ar 1 UNK 0.0433 4 C3 -1.3850 1.7430 -0.6630 C.ar 1 UNK 0.0650 5 C4 -0.1830 1.1190 -0.3190 C.ar 1 UNK -0.0001 6 C5 0.6660 1.6940 0.6310 C.ar 1 UNK 0.1184 7 Cl -2.4100 1.0140 -1.8820 Cl 1 UNK -0.0815 8 N -2.9330 3.5390 -0.3200 N.pl3 1 UNK -0.3568 9 O 1.8650 1.0740 0.9880 O.3 1 UNK -0.5067 10 H 0.9475 3.3488 1.9107 H 1 UNK 0.0655 11 H1 -1.1455 4.4287 1.3278 H 1 UNK 0.0637 12 H2 0.0795 0.2282 -0.7691 H 1 UNK 0.0669 13 H3 -3.5490 3.1321 -0.9713 H 1 UNK 0.1424 14 H4 -3.1751 4.3826 0.1260 H 1 UNK 0.1424 15 H5 2.1064 0.2589 0.5940 H 1 UNK 0.2921 @BOND 1 7 4 1 2 4 5 ar 3 4 3 ar 4 8 3 1 5 5 6 ar 6 3 2 ar 7 6 9 1 8 6 1 ar 9 2 1 ar 10 1 10 1 11 2 11 1 12 5 12 1 13 8 13 1 14 8 14 1 15 9 15 1 @MOLECULE FDBF04093 22 23 0 0 0 SMALL GASTEIGER @ATOM 1 C 6.4220 -4.4220 -0.7830 C.3 1 UNK 0.0788 2 O 6.5140 -2.9920 -0.7660 O.3 1 UNK -0.4950 3 C1 0.7810 -1.0790 1.2960 C.ar 1 UNK -0.0014 4 C2 0.8470 -2.4730 1.2230 C.ar 1 UNK 0.0317 5 N 1.9750 -3.0860 0.8080 N.ar 1 UNK -0.2546 6 C3 3.0660 -2.3760 0.4530 C.ar 1 UNK 0.0779 7 C4 4.2200 -3.0400 0.0300 C.ar 1 UNK 0.0061 8 C5 5.3620 -2.3230 -0.3440 C.ar 1 UNK 0.1221 9 C6 5.3460 -0.9240 -0.2910 C.ar 1 UNK -0.0192 10 C7 4.1910 -0.2600 0.1330 C.ar 1 UNK -0.0456 11 C8 3.0530 -0.9790 0.5040 C.ar 1 UNK 0.0420 12 C9 1.8960 -0.3210 0.9280 C.ar 1 UNK 0.1274 13 O1 1.8650 1.0740 0.9880 O.3 1 UNK -0.5061 14 H 7.3502 -4.8351 -1.1187 H 1 UNK 0.0660 15 H1 5.6377 -4.7211 -1.4466 H 1 UNK 0.0660 16 H2 6.2094 -4.7775 0.2036 H 1 UNK 0.0660 17 H3 -0.0821 -0.6141 1.6183 H 1 UNK 0.0669 18 H4 0.0257 -3.0385 1.4889 H 1 UNK 0.0831 19 H5 4.2304 -4.0713 -0.0071 H 1 UNK 0.0676 20 H6 6.1830 -0.3854 -0.5637 H 1 UNK 0.0654 21 H7 4.1794 0.7712 0.1721 H 1 UNK 0.0626 22 H8 2.6194 1.5705 0.7384 H 1 UNK 0.2922 @BOND 1 1 2 1 2 2 8 1 3 8 9 ar 4 8 7 ar 5 9 10 ar 6 7 6 ar 7 10 11 ar 8 6 11 ar 9 6 5 ar 10 11 12 ar 11 5 4 ar 12 12 13 1 13 12 3 ar 14 4 3 ar 15 1 14 1 16 1 15 1 17 1 16 1 18 3 17 1 19 4 18 1 20 7 19 1 21 9 20 1 22 10 21 1 23 13 22 1 @MOLECULE FDBF04094 15 15 0 0 0 SMALL GASTEIGER @ATOM 1 C -7.5860 3.7110 -0.0900 C.3 1 UNK -0.0328 2 C1 -7.2850 2.7290 -1.2380 C.3 1 UNK -0.0328 3 C2 -6.3430 2.8050 -0.0230 C.3 1 UNK 0.0247 4 C3 -4.0830 2.9780 -0.0690 C.2 1 UNK 0.2973 5 N -5.1700 3.5750 -0.3740 N.am 1 UNK -0.2967 6 O -4.1140 1.8430 0.4800 O.2 1 UNK -0.2531 7 N1 -2.9330 3.5390 -0.3200 N.am 1 UNK -0.3134 8 H -8.4141 3.5324 0.5636 H 1 UNK 0.0284 9 H1 -7.7591 4.7647 -0.0212 H 1 UNK 0.0284 10 H2 -6.9630 3.0998 -2.1887 H 1 UNK 0.0284 11 H3 -7.8278 1.9472 -1.7268 H 1 UNK 0.0284 12 H4 -5.9450 2.1040 0.6806 H 1 UNK 0.0499 13 H5 -5.2056 4.4614 -0.8009 H 1 UNK 0.1505 14 H6 -2.9005 4.4248 -0.7483 H 1 UNK 0.1465 15 H7 -2.0972 3.0767 -0.0812 H 1 UNK 0.1465 @BOND 1 2 1 1 2 2 3 1 3 5 4 am 4 5 3 1 5 7 4 am 6 1 3 1 7 4 6 2 8 1 8 1 9 1 9 1 10 2 10 1 11 2 11 1 12 3 12 1 13 5 13 1 14 7 14 1 15 7 15 1 @MOLECULE FDBF04095 25 26 0 0 0 SMALL GASTEIGER @ATOM 1 C -7.5860 3.7110 -0.0900 C.3 1 UNK -0.0328 2 C1 -7.2850 2.7290 -1.2380 C.3 1 UNK -0.0328 3 C2 -6.3430 2.8050 -0.0230 C.3 1 UNK 0.0247 4 C3 0.3150 2.9090 1.2240 C.ar 1 UNK -0.0599 5 C4 -0.8910 3.5300 0.8890 C.ar 1 UNK -0.0390 6 C5 -1.7540 2.9390 -0.0380 C.ar 1 UNK 0.0531 7 C6 -1.3850 1.7430 -0.6630 C.ar 1 UNK 0.0622 8 C7 -0.1830 1.1190 -0.3190 C.ar 1 UNK -0.0416 9 C8 0.6660 1.6940 0.6310 C.ar 1 UNK -0.0603 10 Cl -2.4100 1.0140 -1.8820 Cl 1 UNK -0.0816 11 C9 -4.0830 2.9780 -0.0690 C.2 1 UNK 0.3041 12 N -5.1700 3.5750 -0.3740 N.am 1 UNK -0.2963 13 O -4.1140 1.8430 0.4800 O.2 1 UNK -0.2525 14 N1 -2.9330 3.5390 -0.3200 N.am 1 UNK -0.2681 15 H -8.4141 3.5324 0.5636 H 1 UNK 0.0284 16 H1 -7.7591 4.7647 -0.0212 H 1 UNK 0.0284 17 H2 -6.9630 3.0998 -2.1887 H 1 UNK 0.0284 18 H3 -7.8278 1.9472 -1.7268 H 1 UNK 0.0284 19 H4 -5.9450 2.1040 0.6806 H 1 UNK 0.0499 20 H5 0.9475 3.3488 1.9107 H 1 UNK 0.0618 21 H6 -1.1455 4.4287 1.3278 H 1 UNK 0.0637 22 H7 0.0795 0.2282 -0.7691 H 1 UNK 0.0633 23 H8 1.5466 1.2238 0.8926 H 1 UNK 0.0618 24 H9 -5.2056 4.4614 -0.8009 H 1 UNK 0.1505 25 H10 -2.9224 4.4337 -0.7306 H 1 UNK 0.1564 @BOND 1 10 7 1 2 2 1 1 3 2 3 1 4 7 8 ar 5 7 6 ar 6 12 11 am 7 12 3 1 8 14 11 am 9 14 6 1 10 8 9 ar 11 1 3 1 12 11 13 2 13 6 5 ar 14 9 4 ar 15 5 4 ar 16 1 15 1 17 1 16 1 18 2 17 1 19 2 18 1 20 3 19 1 21 4 20 1 22 5 21 1 23 8 22 1 24 9 23 1 25 12 24 1 26 14 25 1 @MOLECULE FDBF04096 19 19 0 0 0 SMALL GASTEIGER @ATOM 1 O 4.8260 0.1240 0.6240 O.2 1 UNK -0.2790 2 C 5.2310 -0.7480 -0.1500 C.2 1 UNK 0.2065 3 N 4.4000 -1.6830 -0.8110 N.am 1 UNK -0.2770 4 C1 4.9410 -2.7020 -1.7240 C.3 1 UNK 0.0080 5 C2 2.9790 -1.7520 -0.5360 C.ar 1 UNK 0.0357 6 C3 2.0950 -2.1610 -1.5330 C.ar 1 UNK -0.0403 7 C4 0.7270 -2.2270 -1.2680 C.ar 1 UNK -0.0600 8 C5 0.2430 -1.8840 -0.0060 C.ar 1 UNK -0.0616 9 C6 1.1280 -1.4740 0.9920 C.ar 1 UNK -0.0600 10 C7 2.4960 -1.4080 0.7270 C.ar 1 UNK -0.0403 11 H 6.2464 -0.7986 -0.3273 H 1 UNK 0.1257 12 H1 4.1397 -3.2976 -2.1088 H 1 UNK 0.0432 13 H2 5.6276 -3.3279 -1.1933 H 1 UNK 0.0432 14 H3 5.4491 -2.2216 -2.5339 H 1 UNK 0.0432 15 H4 2.4525 -2.4150 -2.4672 H 1 UNK 0.0636 16 H5 0.0727 -2.5299 -2.0064 H 1 UNK 0.0618 17 H6 -0.7691 -1.9333 0.1898 H 1 UNK 0.0618 18 H7 0.7705 -1.2196 1.9261 H 1 UNK 0.0618 19 H8 3.1506 -1.1048 1.4649 H 1 UNK 0.0636 @BOND 1 4 3 1 2 6 7 ar 3 6 5 ar 4 7 8 ar 5 3 5 1 6 3 2 am 7 5 10 ar 8 2 1 2 9 8 9 ar 10 10 9 ar 11 2 11 1 12 4 12 1 13 4 13 1 14 4 14 1 15 6 15 1 16 7 16 1 17 8 17 1 18 9 18 1 19 10 19 1 @MOLECULE FDBF04097 20 21 0 0 0 SMALL GASTEIGER @ATOM 1 O -3.3420 -3.4650 1.1540 O.2 1 UNK -0.2698 2 C -3.9530 -2.4410 0.9080 C.2 1 UNK 0.2501 3 N -5.3190 -2.1760 1.0440 N.am 1 UNK -0.2809 4 C1 -5.6240 -0.8680 0.6530 C.ar 1 UNK 0.0416 5 C2 -4.4710 -0.1980 0.2360 C.ar 1 UNK 0.0095 6 C3 -3.3810 -1.1570 0.3800 C.2 1 UNK 0.0591 7 C4 -2.0760 -0.9900 0.1080 C.2 1 UNK -0.0003 8 C5 -4.5330 1.1130 -0.1960 C.ar 1 UNK -0.0521 9 C6 -5.7840 1.7410 -0.2020 C.ar 1 UNK -0.0611 10 C7 -6.9400 1.0570 0.2200 C.ar 1 UNK -0.0600 11 C8 -6.8680 -0.2680 0.6560 C.ar 1 UNK -0.0399 12 N1 -1.1400 -1.9510 0.2620 N.pl3 1 UNK -0.3632 13 H -5.9811 -2.8263 1.3727 H 1 UNK 0.1552 14 H1 -1.7693 -0.0685 -0.2409 H 1 UNK 0.0784 15 H2 -3.6845 1.6130 -0.5043 H 1 UNK 0.0624 16 H3 -5.8601 2.7197 -0.5204 H 1 UNK 0.0618 17 H4 -7.8516 1.5405 0.2070 H 1 UNK 0.0618 18 H5 -7.7096 -0.7776 0.9675 H 1 UNK 0.0636 19 H6 -1.3986 -2.8415 0.5928 H 1 UNK 0.1418 20 H7 -0.1990 -1.7612 0.0435 H 1 UNK 0.1418 @BOND 1 9 8 ar 2 9 10 ar 3 8 5 ar 4 7 12 1 5 7 6 2 6 10 11 ar 7 5 6 1 8 5 4 ar 9 6 2 1 10 4 11 ar 11 4 3 1 12 2 3 am 13 2 1 2 14 3 13 1 15 7 14 1 16 8 15 1 17 9 16 1 18 10 17 1 19 11 18 1 20 12 19 1 21 12 20 1 @MOLECULE FDBF04098 24 25 0 0 0 SMALL GASTEIGER @ATOM 1 O -9.2550 0.8660 -0.0150 O.3 1 UNK -0.4644 2 C -8.2240 1.7400 0.2010 C.2 1 UNK 0.3390 3 O1 -8.3710 2.9590 0.3580 O.2 1 UNK -0.2450 4 C1 -10.5740 1.4200 -0.0570 C.3 1 UNK 0.0820 5 O2 -3.3420 -3.4650 1.1540 O.2 1 UNK -0.2699 6 C2 -3.9530 -2.4410 0.9080 C.2 1 UNK 0.2483 7 N -5.3190 -2.1760 1.0440 N.am 1 UNK -0.2809 8 C3 -5.6240 -0.8680 0.6530 C.ar 1 UNK 0.0423 9 C4 -4.4710 -0.1980 0.2360 C.ar 1 UNK 0.0078 10 C5 -3.3810 -1.1570 0.3800 C.2 1 UNK 0.0389 11 C6 -2.0760 -0.9900 0.1080 C.2 1 UNK -0.0859 12 C7 -4.5330 1.1130 -0.1960 C.ar 1 UNK -0.0513 13 C8 -5.7840 1.7410 -0.2020 C.ar 1 UNK -0.0471 14 C9 -6.9400 1.0570 0.2200 C.ar 1 UNK 0.0608 15 C10 -6.8680 -0.2680 0.6560 C.ar 1 UNK -0.0259 16 H -11.2838 0.6384 -0.2309 H 1 UNK 0.0661 17 H1 -10.6340 2.1386 -0.8475 H 1 UNK 0.0661 18 H2 -10.7903 1.8971 0.8760 H 1 UNK 0.0661 19 H3 -5.9811 -2.8263 1.3727 H 1 UNK 0.1552 20 H4 -1.7360 -0.0852 -0.2536 H 1 UNK 0.0542 21 H5 -1.4136 -1.7665 0.2607 H 1 UNK 0.0542 22 H6 -3.6845 1.6130 -0.5043 H 1 UNK 0.0624 23 H7 -5.8601 2.7197 -0.5204 H 1 UNK 0.0626 24 H8 -7.7096 -0.7776 0.9675 H 1 UNK 0.0644 @BOND 1 13 12 ar 2 13 14 ar 3 12 9 ar 4 4 1 1 5 1 2 1 6 11 10 2 7 2 14 1 8 2 3 2 9 14 15 ar 10 9 10 1 11 9 8 ar 12 10 6 1 13 8 15 ar 14 8 7 1 15 6 7 am 16 6 5 2 17 4 16 1 18 4 17 1 19 4 18 1 20 7 19 1 21 11 20 1 22 11 21 1 23 12 22 1 24 13 23 1 25 15 24 1 @MOLECULE FDBF04099 30 32 0 0 0 SMALL GASTEIGER @ATOM 1 O -3.3420 -3.4650 1.1540 O.2 1 UNK -0.2698 2 C -3.9530 -2.4410 0.9080 C.2 1 UNK 0.2501 3 N -5.3190 -2.1760 1.0440 N.am 1 UNK -0.2809 4 C1 -5.6240 -0.8680 0.6530 C.ar 1 UNK 0.0416 5 C2 -4.4710 -0.1980 0.2360 C.ar 1 UNK 0.0095 6 C3 -3.3810 -1.1570 0.3800 C.2 1 UNK 0.0596 7 C4 -2.0760 -0.9900 0.1080 C.2 1 UNK 0.0065 8 C5 -4.5330 1.1130 -0.1960 C.ar 1 UNK -0.0521 9 C6 -5.7840 1.7410 -0.2020 C.ar 1 UNK -0.0611 10 C7 -6.9400 1.0570 0.2200 C.ar 1 UNK -0.0600 11 C8 -6.8680 -0.2680 0.6560 C.ar 1 UNK -0.0399 12 C9 2.9790 -1.7520 -0.5360 C.ar 1 UNK -0.0616 13 C10 2.0950 -2.1610 -1.5330 C.ar 1 UNK -0.0600 14 C11 0.7270 -2.2270 -1.2680 C.ar 1 UNK -0.0406 15 C12 0.2430 -1.8840 -0.0060 C.ar 1 UNK 0.0309 16 C13 1.1280 -1.4740 0.9920 C.ar 1 UNK -0.0406 17 C14 2.4960 -1.4080 0.7270 C.ar 1 UNK -0.0600 18 N1 -1.1400 -1.9510 0.2620 N.pl3 1 UNK -0.3198 19 H -5.9811 -2.8263 1.3727 H 1 UNK 0.1552 20 H1 -1.7693 -0.0685 -0.2409 H 1 UNK 0.0789 21 H2 -3.6845 1.6130 -0.5043 H 1 UNK 0.0624 22 H3 -5.8601 2.7197 -0.5204 H 1 UNK 0.0618 23 H4 -7.8516 1.5405 0.2070 H 1 UNK 0.0618 24 H5 -7.7096 -0.7776 0.9675 H 1 UNK 0.0636 25 H6 3.9911 -1.7036 -0.7320 H 1 UNK 0.0618 26 H7 2.4525 -2.4150 -2.4672 H 1 UNK 0.0618 27 H8 0.0727 -2.5299 -2.0064 H 1 UNK 0.0636 28 H9 0.7705 -1.2196 1.9261 H 1 UNK 0.0636 29 H10 3.1506 -1.1048 1.4649 H 1 UNK 0.0618 30 H11 -1.4665 -2.8132 0.6073 H 1 UNK 0.1516 @BOND 1 13 14 ar 2 13 12 ar 3 14 15 ar 4 12 17 ar 5 9 8 ar 6 9 10 ar 7 8 5 ar 8 15 18 1 9 15 16 ar 10 7 18 1 11 7 6 2 12 10 11 ar 13 5 6 1 14 5 4 ar 15 6 2 1 16 4 11 ar 17 4 3 1 18 17 16 ar 19 2 3 am 20 2 1 2 21 3 19 1 22 7 20 1 23 8 21 1 24 9 22 1 25 10 23 1 26 11 24 1 27 12 25 1 28 13 26 1 29 14 27 1 30 16 28 1 31 17 29 1 32 18 30 1 @MOLECULE FDBF04100 30 32 0 0 0 SMALL GASTEIGER @ATOM 1 O -3.3420 -3.4650 1.1540 O.2 1 UNK -0.2698 2 C -3.9530 -2.4410 0.9080 C.2 1 UNK 0.2507 3 N -5.3190 -2.1760 1.0440 N.am 1 UNK -0.2809 4 C1 -5.6240 -0.8680 0.6530 C.ar 1 UNK 0.0416 5 C2 -4.4710 -0.1980 0.2360 C.ar 1 UNK 0.0101 6 C3 -3.3810 -1.1570 0.3800 C.2 1 UNK 0.0671 7 C4 -2.0760 -0.9900 0.1080 C.2 1 UNK 0.0447 8 C5 -4.5330 1.1130 -0.1960 C.ar 1 UNK -0.0520 9 C6 -5.7840 1.7410 -0.2020 C.ar 1 UNK -0.0611 10 C7 -6.9400 1.0570 0.2200 C.ar 1 UNK -0.0600 11 C8 -6.8680 -0.2680 0.6560 C.ar 1 UNK -0.0399 12 C9 -1.6130 0.3150 -0.4090 C.ar 1 UNK -0.0036 13 C10 -1.2070 1.3130 0.4770 C.ar 1 UNK -0.0528 14 C11 -0.7700 2.5440 -0.0110 C.ar 1 UNK -0.0611 15 C12 -0.7390 2.7780 -1.3850 C.ar 1 UNK -0.0617 16 C13 -1.1440 1.7810 -2.2720 C.ar 1 UNK -0.0611 17 C14 -1.5810 0.5490 -1.7840 C.ar 1 UNK -0.0528 18 N1 -1.1400 -1.9510 0.2620 N.pl3 1 UNK -0.3569 19 H -5.9811 -2.8263 1.3727 H 1 UNK 0.1552 20 H1 -3.6845 1.6130 -0.5043 H 1 UNK 0.0624 21 H2 -5.8601 2.7197 -0.5204 H 1 UNK 0.0618 22 H3 -7.8516 1.5405 0.2070 H 1 UNK 0.0618 23 H4 -7.7096 -0.7776 0.9675 H 1 UNK 0.0636 24 H5 -1.2301 1.1402 1.4942 H 1 UNK 0.0624 25 H6 -0.4695 3.2819 0.6450 H 1 UNK 0.0618 26 H7 -0.4162 3.6894 -1.7459 H 1 UNK 0.0618 27 H8 -1.1205 1.9544 -3.2891 H 1 UNK 0.0618 28 H9 -1.8805 -0.1891 -2.4402 H 1 UNK 0.0624 29 H10 -0.1990 -1.7612 0.0435 H 1 UNK 0.1424 30 H11 -1.3986 -2.8415 0.5928 H 1 UNK 0.1424 @BOND 1 16 17 ar 2 16 15 ar 3 17 12 ar 4 15 14 ar 5 12 7 1 6 12 13 ar 7 9 8 ar 8 9 10 ar 9 8 5 ar 10 14 13 ar 11 7 18 1 12 7 6 2 13 10 11 ar 14 5 6 1 15 5 4 ar 16 6 2 1 17 4 11 ar 18 4 3 1 19 2 3 am 20 2 1 2 21 3 19 1 22 8 20 1 23 9 21 1 24 10 22 1 25 11 23 1 26 13 24 1 27 14 25 1 28 15 26 1 29 16 27 1 30 17 28 1 31 18 29 1 32 18 30 1 @MOLECULE FDBF04102 21 21 0 0 0 SMALL GASTEIGER @ATOM 1 O 4.8260 0.1240 0.6240 O.2 1 UNK -0.2790 2 C 5.2310 -0.7480 -0.1500 C.2 1 UNK 0.2065 3 N 4.4000 -1.6830 -0.8110 N.am 1 UNK -0.2770 4 C1 4.9410 -2.7020 -1.7240 C.3 1 UNK 0.0080 5 C2 2.9790 -1.7520 -0.5360 C.ar 1 UNK 0.0358 6 C3 2.0950 -2.1610 -1.5330 C.ar 1 UNK -0.0386 7 C4 0.7270 -2.2270 -1.2680 C.ar 1 UNK -0.0393 8 C5 0.2430 -1.8840 -0.0060 C.ar 1 UNK 0.0247 9 C6 1.1280 -1.4740 0.9920 C.ar 1 UNK -0.0393 10 C7 2.4960 -1.4080 0.7270 C.ar 1 UNK -0.0386 11 N1 -1.1400 -1.9510 0.2620 N.pl3 1 UNK -0.3580 12 H 6.2464 -0.7986 -0.3273 H 1 UNK 0.1257 13 H1 4.1397 -3.2976 -2.1088 H 1 UNK 0.0432 14 H2 5.6276 -3.3279 -1.1933 H 1 UNK 0.0432 15 H3 5.4491 -2.2216 -2.5339 H 1 UNK 0.0432 16 H4 2.4525 -2.4150 -2.4672 H 1 UNK 0.0637 17 H5 0.0727 -2.5299 -2.0064 H 1 UNK 0.0636 18 H6 0.7705 -1.2196 1.9261 H 1 UNK 0.0636 19 H7 3.1506 -1.1048 1.4649 H 1 UNK 0.0637 20 H8 -1.7644 -2.2402 -0.4421 H 1 UNK 0.1423 21 H9 -1.4810 -1.7085 1.1531 H 1 UNK 0.1423 @BOND 1 4 3 1 2 6 7 ar 3 6 5 ar 4 7 8 ar 5 3 5 1 6 3 2 am 7 5 10 ar 8 2 1 2 9 8 11 1 10 8 9 ar 11 10 9 ar 12 2 12 1 13 4 13 1 14 4 14 1 15 4 15 1 16 6 16 1 17 7 17 1 18 9 18 1 19 10 19 1 20 11 20 1 21 11 21 1 @MOLECULE FDBF04103 22 22 0 0 0 SMALL GASTEIGER @ATOM 1 O 4.8260 0.1240 0.6240 O.2 1 UNK -0.2756 2 C 5.2310 -0.7480 -0.1500 C.2 1 UNK 0.2164 3 N 4.4000 -1.6830 -0.8110 N.am 1 UNK -0.2747 4 C1 4.9410 -2.7020 -1.7240 C.3 1 UNK 0.0083 5 C2 2.9790 -1.7520 -0.5360 C.ar 1 UNK 0.0359 6 C3 2.0950 -2.1610 -1.5330 C.ar 1 UNK -0.0403 7 C4 0.7270 -2.2270 -1.2680 C.ar 1 UNK -0.0600 8 C5 0.2430 -1.8840 -0.0060 C.ar 1 UNK -0.0616 9 C6 1.1280 -1.4740 0.9920 C.ar 1 UNK -0.0600 10 C7 2.4960 -1.4080 0.7270 C.ar 1 UNK -0.0403 11 C8 6.7240 -0.8950 -0.4140 C.3 1 UNK 0.0127 12 H 4.1397 -3.2976 -2.1088 H 1 UNK 0.0433 13 H1 5.6276 -3.3279 -1.1933 H 1 UNK 0.0433 14 H2 5.4491 -2.2216 -2.5339 H 1 UNK 0.0433 15 H3 2.4525 -2.4150 -2.4672 H 1 UNK 0.0636 16 H4 0.0727 -2.5299 -2.0064 H 1 UNK 0.0618 17 H5 -0.7691 -1.9333 0.1898 H 1 UNK 0.0618 18 H6 0.7705 -1.2196 1.9261 H 1 UNK 0.0618 19 H7 3.1506 -1.1048 1.4649 H 1 UNK 0.0636 20 H8 6.8869 -1.6956 -1.1050 H 1 UNK 0.0323 21 H9 7.2293 -1.1084 0.5047 H 1 UNK 0.0323 22 H10 7.1045 0.0157 -0.8271 H 1 UNK 0.0323 @BOND 1 4 3 1 2 6 7 ar 3 6 5 ar 4 7 8 ar 5 3 5 1 6 3 2 am 7 5 10 ar 8 11 2 1 9 2 1 2 10 8 9 ar 11 10 9 ar 12 4 12 1 13 4 13 1 14 4 14 1 15 6 15 1 16 7 16 1 17 8 17 1 18 9 18 1 19 10 19 1 20 11 20 1 21 11 21 1 22 11 22 1 @MOLECULE FDBF04104 24 24 0 0 0 SMALL GASTEIGER @ATOM 1 O 4.8260 0.1240 0.6240 O.2 1 UNK -0.2756 2 C 5.2310 -0.7480 -0.1500 C.2 1 UNK 0.2164 3 N 4.4000 -1.6830 -0.8110 N.am 1 UNK -0.2747 4 C1 4.9410 -2.7020 -1.7240 C.3 1 UNK 0.0083 5 C2 2.9790 -1.7520 -0.5360 C.ar 1 UNK 0.0360 6 C3 2.0950 -2.1610 -1.5330 C.ar 1 UNK -0.0385 7 C4 0.7270 -2.2270 -1.2680 C.ar 1 UNK -0.0393 8 C5 0.2430 -1.8840 -0.0060 C.ar 1 UNK 0.0247 9 C6 1.1280 -1.4740 0.9920 C.ar 1 UNK -0.0393 10 C7 2.4960 -1.4080 0.7270 C.ar 1 UNK -0.0385 11 C8 6.7240 -0.8950 -0.4140 C.3 1 UNK 0.0127 12 N1 -1.1400 -1.9510 0.2620 N.pl3 1 UNK -0.3580 13 H 4.1397 -3.2976 -2.1088 H 1 UNK 0.0433 14 H1 5.6276 -3.3279 -1.1933 H 1 UNK 0.0433 15 H2 5.4491 -2.2216 -2.5339 H 1 UNK 0.0433 16 H3 2.4525 -2.4150 -2.4672 H 1 UNK 0.0637 17 H4 0.0727 -2.5299 -2.0064 H 1 UNK 0.0636 18 H5 0.7705 -1.2196 1.9261 H 1 UNK 0.0636 19 H6 3.1506 -1.1048 1.4649 H 1 UNK 0.0637 20 H7 6.8869 -1.6956 -1.1050 H 1 UNK 0.0323 21 H8 7.2293 -1.1084 0.5047 H 1 UNK 0.0323 22 H9 7.1045 0.0157 -0.8271 H 1 UNK 0.0323 23 H10 -1.7644 -2.2402 -0.4421 H 1 UNK 0.1423 24 H11 -1.4810 -1.7085 1.1531 H 1 UNK 0.1423 @BOND 1 4 3 1 2 6 7 ar 3 6 5 ar 4 7 8 ar 5 3 5 1 6 3 2 am 7 5 10 ar 8 11 2 1 9 2 1 2 10 8 12 1 11 8 9 ar 12 10 9 ar 13 4 13 1 14 4 14 1 15 4 15 1 16 6 16 1 17 7 17 1 18 9 18 1 19 10 19 1 20 11 20 1 21 11 21 1 22 11 22 1 23 12 23 1 24 12 24 1 @MOLECULE FDBF04105 18 19 0 0 0 SMALL GASTEIGER @ATOM 1 O -3.3420 -3.4650 1.1540 O.2 1 UNK -0.2699 2 C -3.9530 -2.4410 0.9080 C.2 1 UNK 0.2483 3 N -5.3190 -2.1760 1.0440 N.am 1 UNK -0.2810 4 C1 -5.6240 -0.8680 0.6530 C.ar 1 UNK 0.0416 5 C2 -4.4710 -0.1980 0.2360 C.ar 1 UNK 0.0077 6 C3 -3.3810 -1.1570 0.3800 C.2 1 UNK 0.0389 7 C4 -2.0760 -0.9900 0.1080 C.2 1 UNK -0.0859 8 C5 -4.5330 1.1130 -0.1960 C.ar 1 UNK -0.0521 9 C6 -5.7840 1.7410 -0.2020 C.ar 1 UNK -0.0611 10 C7 -6.9400 1.0570 0.2200 C.ar 1 UNK -0.0600 11 C8 -6.8680 -0.2680 0.6560 C.ar 1 UNK -0.0399 12 H -5.9811 -2.8263 1.3727 H 1 UNK 0.1552 13 H1 -1.4136 -1.7664 0.2609 H 1 UNK 0.0542 14 H2 -1.7360 -0.0853 -0.2539 H 1 UNK 0.0542 15 H3 -3.6845 1.6130 -0.5043 H 1 UNK 0.0624 16 H4 -5.8601 2.7197 -0.5204 H 1 UNK 0.0618 17 H5 -7.8516 1.5405 0.2070 H 1 UNK 0.0618 18 H6 -7.7096 -0.7776 0.9675 H 1 UNK 0.0636 @BOND 1 1 2 2 2 2 3 am 3 2 6 1 4 3 4 1 5 4 5 ar 6 4 11 ar 7 5 6 1 8 5 8 ar 9 6 7 2 10 8 9 ar 11 9 10 ar 12 10 11 ar 13 3 12 1 14 7 13 1 15 7 14 1 16 8 15 1 17 9 16 1 18 10 17 1 19 11 18 1 @MOLECULE FDBF04106 27 27 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.8650 -0.2340 0.4470 C.ar 1 UNK -0.0418 2 C1 -4.5110 0.9830 0.5830 C.ar 1 UNK -0.0584 3 C2 -5.8700 1.0720 0.2810 C.ar 1 UNK -0.0615 4 C3 -6.5640 -0.0580 -0.1510 C.ar 1 UNK -0.0617 5 C4 -5.8980 -1.2770 -0.2820 C.ar 1 UNK -0.0615 6 C5 -4.5390 -1.3660 0.0190 C.ar 1 UNK -0.0584 7 C6 -2.3930 -0.3300 0.7730 C.3 1 UNK 0.0177 8 C7 -1.4100 -0.0600 -0.3970 C.3 1 UNK -0.0152 9 C8 -1.6040 -1.0440 -1.5590 C.3 1 UNK -0.0188 10 C9 -1.5020 1.3810 -0.9150 C.3 1 UNK -0.0188 11 N -0.0580 -0.2510 0.1060 N.4 1 UNK 0.2228 12 H -3.9926 1.8155 0.9044 H 1 UNK 0.0620 13 H1 -6.3619 1.9741 0.3773 H 1 UNK 0.0618 14 H2 -7.5696 0.0075 -0.3736 H 1 UNK 0.0618 15 H3 -6.4112 -2.1133 -0.6018 H 1 UNK 0.0618 16 H4 -4.0412 -2.2650 -0.0761 H 1 UNK 0.0620 17 H5 -2.1833 0.3802 1.5453 H 1 UNK 0.0371 18 H6 -2.2291 -1.3495 1.0535 H 1 UNK 0.0371 19 H7 -0.9062 -0.8180 -2.3381 H 1 UNK 0.0287 20 H8 -2.6012 -0.9573 -1.9371 H 1 UNK 0.0287 21 H9 -1.4398 -2.0427 -1.2118 H 1 UNK 0.0287 22 H10 -0.8077 1.5164 -1.7178 H 1 UNK 0.0287 23 H11 -1.2678 2.0606 -0.1224 H 1 UNK 0.0287 24 H12 -2.4947 1.5711 -1.2661 H 1 UNK 0.0287 25 H13 0.6113 -0.0795 -0.6443 H 1 UNK 0.1999 26 H14 0.0472 -1.2078 0.4434 H 1 UNK 0.1999 27 H15 0.1151 0.4004 0.8716 H 1 UNK 0.1999 @BOND 1 9 8 1 2 10 8 1 3 8 11 1 4 8 7 1 5 5 4 ar 6 5 6 ar 7 4 3 ar 8 6 1 ar 9 3 2 ar 10 1 2 ar 11 1 7 1 12 2 12 1 13 3 13 1 14 4 14 1 15 5 15 1 16 6 16 1 17 7 17 1 18 7 18 1 19 9 19 1 20 9 20 1 21 9 21 1 22 10 22 1 23 10 23 1 24 10 24 1 25 11 25 1 26 11 26 1 27 11 27 1 @MOLECULE FDBF04107 30 30 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.8650 -0.2340 0.4470 C.ar 1 UNK -0.0418 2 C1 -4.5110 0.9830 0.5830 C.ar 1 UNK -0.0584 3 C2 -5.8700 1.0720 0.2810 C.ar 1 UNK -0.0615 4 C3 -6.5640 -0.0580 -0.1510 C.ar 1 UNK -0.0617 5 C4 -5.8980 -1.2770 -0.2820 C.ar 1 UNK -0.0615 6 C5 -4.5390 -1.3660 0.0190 C.ar 1 UNK -0.0584 7 C6 0.2140 0.6550 1.2190 C.3 1 UNK -0.0444 8 C7 -2.3930 -0.3300 0.7730 C.3 1 UNK 0.0178 9 C8 -1.4100 -0.0600 -0.3970 C.3 1 UNK -0.0137 10 C9 -1.6040 -1.0440 -1.5590 C.3 1 UNK -0.0187 11 C10 -1.5020 1.3810 -0.9150 C.3 1 UNK -0.0187 12 N -0.0580 -0.2510 0.1060 N.4 1 UNK 0.2290 13 H -3.9926 1.8155 0.9044 H 1 UNK 0.0620 14 H1 -6.3619 1.9741 0.3773 H 1 UNK 0.0618 15 H2 -7.5696 0.0075 -0.3736 H 1 UNK 0.0618 16 H3 -6.4112 -2.1133 -0.6018 H 1 UNK 0.0618 17 H4 -4.0412 -2.2650 -0.0761 H 1 UNK 0.0620 18 H5 1.2117 0.4970 1.5719 H 1 UNK 0.0777 19 H6 -0.4791 0.4644 2.0116 H 1 UNK 0.0777 20 H7 0.1086 1.6673 0.8888 H 1 UNK 0.0777 21 H8 -2.1833 0.3802 1.5453 H 1 UNK 0.0371 22 H9 -2.2291 -1.3495 1.0535 H 1 UNK 0.0371 23 H10 -0.9062 -0.8180 -2.3381 H 1 UNK 0.0287 24 H11 -2.6012 -0.9573 -1.9371 H 1 UNK 0.0287 25 H12 -1.4398 -2.0427 -1.2118 H 1 UNK 0.0287 26 H13 -0.8077 1.5164 -1.7178 H 1 UNK 0.0287 27 H14 -1.2678 2.0606 -0.1224 H 1 UNK 0.0287 28 H15 -2.4947 1.5711 -1.2661 H 1 UNK 0.0287 29 H16 0.6073 -0.0673 -0.6450 H 1 UNK 0.2016 30 H17 0.0355 -1.2116 0.4360 H 1 UNK 0.2016 @BOND 1 10 9 1 2 11 9 1 3 9 12 1 4 9 8 1 5 5 4 ar 6 5 6 ar 7 4 3 ar 8 6 1 ar 9 12 7 1 10 3 2 ar 11 1 2 ar 12 1 8 1 13 2 13 1 14 3 14 1 15 4 15 1 16 5 16 1 17 6 17 1 18 7 18 1 19 7 19 1 20 7 20 1 21 8 21 1 22 8 22 1 23 10 23 1 24 10 24 1 25 10 25 1 26 11 26 1 27 11 27 1 28 11 28 1 29 12 29 1 30 12 30 1 @MOLECULE FDBF04108 31 31 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.8650 -0.2340 0.4470 C.ar 1 UNK -0.0416 2 C1 -4.5110 0.9830 0.5830 C.ar 1 UNK -0.0549 3 C2 -5.8700 1.0720 0.2810 C.ar 1 UNK -0.0197 4 C3 -6.5640 -0.0580 -0.1510 C.ar 1 UNK 0.1201 5 C4 -5.8980 -1.2770 -0.2820 C.ar 1 UNK -0.0197 6 C5 -4.5390 -1.3660 0.0190 C.ar 1 UNK -0.0549 7 C6 -2.3930 -0.3300 0.7730 C.3 1 UNK 0.0178 8 C7 -1.4100 -0.0600 -0.3970 C.3 1 UNK -0.0152 9 C8 -1.6040 -1.0440 -1.5590 C.3 1 UNK -0.0188 10 C9 -1.5020 1.3810 -0.9150 C.3 1 UNK -0.0188 11 N -0.0580 -0.2510 0.1060 N.4 1 UNK 0.2228 12 O -7.8900 0.0290 -0.4450 O.3 1 UNK -0.4951 13 C10 -8.5380 -1.1650 -0.8810 C.3 1 UNK 0.0788 14 H -3.9926 1.8155 0.9044 H 1 UNK 0.0621 15 H1 -6.3619 1.9741 0.3773 H 1 UNK 0.0654 16 H2 -6.4112 -2.1133 -0.6018 H 1 UNK 0.0654 17 H3 -4.0412 -2.2650 -0.0761 H 1 UNK 0.0621 18 H4 -2.1833 0.3802 1.5453 H 1 UNK 0.0371 19 H5 -2.2291 -1.3495 1.0535 H 1 UNK 0.0371 20 H6 -0.9062 -0.8180 -2.3381 H 1 UNK 0.0287 21 H7 -2.6012 -0.9573 -1.9371 H 1 UNK 0.0287 22 H8 -1.4398 -2.0427 -1.2118 H 1 UNK 0.0287 23 H9 -0.8077 1.5164 -1.7178 H 1 UNK 0.0287 24 H10 -1.2678 2.0606 -0.1224 H 1 UNK 0.0287 25 H11 -2.4947 1.5711 -1.2661 H 1 UNK 0.0287 26 H12 0.6113 -0.0795 -0.6443 H 1 UNK 0.1999 27 H13 0.0472 -1.2078 0.4434 H 1 UNK 0.1999 28 H14 0.1151 0.4004 0.8716 H 1 UNK 0.1999 29 H15 -9.5696 -0.9597 -1.0772 H 1 UNK 0.0660 30 H16 -8.4617 -1.9112 -0.1180 H 1 UNK 0.0660 31 H17 -8.0686 -1.5195 -1.7748 H 1 UNK 0.0660 @BOND 1 9 8 1 2 10 8 1 3 13 12 1 4 12 4 1 5 8 11 1 6 8 7 1 7 5 4 ar 8 5 6 ar 9 4 3 ar 10 6 1 ar 11 3 2 ar 12 1 2 ar 13 1 7 1 14 2 14 1 15 3 15 1 16 5 16 1 17 6 17 1 18 7 18 1 19 7 19 1 20 9 20 1 21 9 21 1 22 9 22 1 23 10 23 1 24 10 24 1 25 10 25 1 26 11 26 1 27 11 27 1 28 11 28 1 29 13 29 1 30 13 30 1 31 13 31 1 @MOLECULE FDBF04109 19 20 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.5240 -1.4390 0.9670 O.3 1 UNK -0.4809 2 C 3.6180 -0.2200 0.3570 C.ar 1 UNK 0.1425 3 C1 2.6790 0.7480 0.7120 C.ar 1 UNK -0.0146 4 C2 2.6960 1.9960 0.0880 C.ar 1 UNK -0.0166 5 C3 3.6420 2.2700 -0.9000 C.ar 1 UNK 0.1189 6 C4 4.5720 1.2980 -1.2690 C.ar 1 UNK 0.0046 7 C5 4.5590 0.0540 -0.6340 C.ar 1 UNK 0.0792 8 N 5.4660 -0.9350 -1.0260 N.am 1 UNK -0.2797 9 C6 5.5400 -2.1440 -0.3730 C.2 1 UNK 0.2549 10 O1 6.2720 -3.0680 -0.7220 O.2 1 UNK -0.2717 11 C7 4.7030 -2.2170 0.8930 C.3 1 UNK 0.1656 12 O2 3.6520 3.4870 -1.5120 O.3 1 UNK -0.5067 13 H 1.9724 0.5416 1.4353 H 1 UNK 0.0656 14 H1 2.0083 2.7167 0.3576 H 1 UNK 0.0655 15 H2 5.2656 1.4969 -2.0068 H 1 UNK 0.0674 16 H3 6.0660 -0.7624 -1.7872 H 1 UNK 0.1550 17 H4 4.4158 -3.2394 1.0235 H 1 UNK 0.0795 18 H5 5.3368 -1.8059 1.6508 H 1 UNK 0.0795 19 H6 3.0278 4.1407 -1.2650 H 1 UNK 0.2921 @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 12 1 8 5 6 ar 9 6 7 ar 10 7 8 1 11 8 9 am 12 9 10 2 13 9 11 1 14 3 13 1 15 4 14 1 16 6 15 1 17 8 16 1 18 11 17 1 19 11 18 1 20 12 19 1 @MOLECULE FDBF04111 20 21 0 0 0 SMALL GASTEIGER @ATOM 1 O -5.0530 -0.0180 1.8870 O.3 1 UNK -0.4951 2 C -4.5510 0.1390 3.2130 C.3 1 UNK 0.0788 3 C1 -0.5720 -1.4980 0.0110 C.3 1 UNK -0.0233 4 C2 -1.0440 -1.6930 -1.4690 C.3 1 UNK -0.0234 5 C3 -2.4000 -1.2640 -0.9910 C.ar 1 UNK -0.0436 6 C4 -1.9850 -1.0920 0.3070 C.ar 1 UNK -0.0404 7 C5 -2.8420 -0.6770 1.2990 C.ar 1 UNK -0.0165 8 C6 -4.1690 -0.4320 0.9360 C.ar 1 UNK 0.1204 9 C7 -4.5940 -0.6080 -0.3960 C.ar 1 UNK -0.0197 10 C8 -3.6980 -1.0310 -1.3800 C.ar 1 UNK -0.0549 11 H -5.3406 0.4656 3.8570 H 1 UNK 0.0660 12 H1 -3.7664 0.8665 3.2135 H 1 UNK 0.0660 13 H2 -4.1695 -0.7973 3.5631 H 1 UNK 0.0660 14 H3 0.1573 -0.7281 0.1536 H 1 UNK 0.0316 15 H4 -0.0713 -2.2691 0.5585 H 1 UNK 0.0316 16 H5 -0.5871 -1.0348 -2.1782 H 1 UNK 0.0316 17 H6 -0.8879 -2.6063 -2.0043 H 1 UNK 0.0316 18 H7 -2.5187 -0.5517 2.2710 H 1 UNK 0.0657 19 H8 -5.5777 -0.4223 -0.6469 H 1 UNK 0.0654 20 H9 -3.9977 -1.1632 -2.3586 H 1 UNK 0.0622 @BOND 1 4 5 1 2 4 3 1 3 10 5 ar 4 10 9 ar 5 5 6 ar 6 9 8 ar 7 3 6 1 8 6 7 ar 9 8 7 ar 10 8 1 1 11 1 2 1 12 2 11 1 13 2 12 1 14 2 13 1 15 3 14 1 16 3 15 1 17 4 16 1 18 4 17 1 19 7 18 1 20 9 19 1 21 10 20 1 @MOLECULE FDBF04112 27 28 0 0 0 SMALL GASTEIGER @ATOM 1 O 4.1330 -0.6400 2.1470 O.2 1 UNK -0.2755 2 C 4.2310 -0.0710 1.0580 C.2 1 UNK 0.2174 3 N 4.5050 -0.7120 -0.1470 N.am 1 UNK -0.3147 4 C1 4.5300 0.0070 -1.4180 C.3 1 UNK 0.0156 5 C2 3.1280 0.4250 -1.8520 C.3 1 UNK -0.0117 6 C3 2.3670 1.4020 -0.9780 C.ar 1 UNK -0.0388 7 C4 2.7630 1.8410 0.3020 C.ar 1 UNK -0.0352 8 C5 4.0540 1.4290 0.9660 C.3 1 UNK 0.0493 9 C6 1.9380 2.7480 0.9970 C.ar 1 UNK -0.0544 10 C7 0.7370 3.2030 0.4540 C.ar 1 UNK -0.0197 11 C8 0.3390 2.7620 -0.7990 C.ar 1 UNK 0.1204 12 C9 1.1450 1.8710 -1.5060 C.ar 1 UNK -0.0165 13 O1 -0.8320 3.1890 -1.3490 O.3 1 UNK -0.4951 14 C10 -1.1640 2.6850 -2.6410 C.3 1 UNK 0.0788 15 H 4.6875 -1.6794 -0.1423 H 1 UNK 0.1487 16 H1 5.1360 0.8822 -1.3104 H 1 UNK 0.0465 17 H2 4.9320 -0.6454 -2.1648 H 1 UNK 0.0465 18 H3 2.5385 -0.4654 -1.9194 H 1 UNK 0.0328 19 H4 3.2822 0.9551 -2.7686 H 1 UNK 0.0328 20 H5 4.0701 1.8337 1.9564 H 1 UNK 0.0407 21 H6 4.8535 1.8048 0.3622 H 1 UNK 0.0407 22 H7 2.2293 3.0829 1.9287 H 1 UNK 0.0622 23 H8 0.1471 3.8649 0.9822 H 1 UNK 0.0654 24 H9 0.8410 1.5467 -2.4374 H 1 UNK 0.0657 25 H10 -2.1008 3.0963 -2.9544 H 1 UNK 0.0660 26 H11 -1.2388 1.6184 -2.5994 H 1 UNK 0.0660 27 H12 -0.4016 2.9621 -3.3387 H 1 UNK 0.0660 @BOND 1 14 13 1 2 5 4 1 3 5 6 1 4 12 6 ar 5 12 11 ar 6 4 3 1 7 13 11 1 8 6 7 ar 9 11 10 ar 10 3 2 am 11 7 8 1 12 7 9 ar 13 10 9 ar 14 8 2 1 15 2 1 2 16 3 15 1 17 4 16 1 18 4 17 1 19 5 18 1 20 5 19 1 21 8 20 1 22 8 21 1 23 9 22 1 24 10 23 1 25 12 24 1 26 14 25 1 27 14 26 1 28 14 27 1 @MOLECULE FDBF04113 27 28 0 0 0 SMALL GASTEIGER @ATOM 1 O 4.1330 -0.6400 2.1470 O.2 1 UNK -0.2755 2 C 4.2310 -0.0710 1.0580 C.2 1 UNK 0.2174 3 N 4.5050 -0.7120 -0.1470 N.am 1 UNK -0.3147 4 C1 4.5300 0.0070 -1.4180 C.3 1 UNK 0.0156 5 C2 3.1280 0.4250 -1.8520 C.3 1 UNK -0.0118 6 C3 2.3670 1.4020 -0.9780 C.ar 1 UNK -0.0420 7 C4 2.7630 1.8410 0.3020 C.ar 1 UNK -0.0320 8 C5 4.0540 1.4290 0.9660 C.3 1 UNK 0.0495 9 C6 1.9380 2.7480 0.9970 C.ar 1 UNK -0.0161 10 C7 0.7370 3.2030 0.4540 C.ar 1 UNK 0.1204 11 C8 0.3390 2.7620 -0.7990 C.ar 1 UNK -0.0197 12 C9 1.1450 1.8710 -1.5060 C.ar 1 UNK -0.0548 13 O1 -0.0320 4.0770 1.1610 O.3 1 UNK -0.4951 14 C10 -1.0120 3.5190 2.0350 C.3 1 UNK 0.0788 15 H 4.6875 -1.6794 -0.1423 H 1 UNK 0.1487 16 H1 5.1360 0.8822 -1.3104 H 1 UNK 0.0465 17 H2 4.9320 -0.6454 -2.1648 H 1 UNK 0.0465 18 H3 2.5385 -0.4654 -1.9194 H 1 UNK 0.0328 19 H4 3.2822 0.9551 -2.7686 H 1 UNK 0.0328 20 H5 4.0701 1.8337 1.9564 H 1 UNK 0.0407 21 H6 4.8535 1.8048 0.3622 H 1 UNK 0.0407 22 H7 2.2293 3.0829 1.9287 H 1 UNK 0.0657 23 H8 -0.5500 3.0919 -1.2063 H 1 UNK 0.0654 24 H9 0.8410 1.5467 -2.4374 H 1 UNK 0.0622 25 H10 -1.5427 4.3079 2.5259 H 1 UNK 0.0660 26 H11 -0.5294 2.9048 2.7663 H 1 UNK 0.0660 27 H12 -1.6989 2.9258 1.4683 H 1 UNK 0.0660 @BOND 1 5 4 1 2 5 6 1 3 12 6 ar 4 12 11 ar 5 4 3 1 6 6 7 ar 7 11 10 ar 8 3 2 am 9 7 8 1 10 7 9 ar 11 10 9 ar 12 10 13 1 13 8 2 1 14 2 1 2 15 13 14 1 16 3 15 1 17 4 16 1 18 4 17 1 19 5 18 1 20 5 19 1 21 8 20 1 22 8 21 1 23 9 22 1 24 11 23 1 25 12 24 1 26 14 25 1 27 14 26 1 28 14 27 1 @MOLECULE FDBF04114 26 27 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.6600 -2.1590 -0.1970 C.3 1 UNK 0.0032 2 O 4.1330 -0.6400 2.1470 O.2 1 UNK -0.2753 3 C1 4.2310 -0.0710 1.0580 C.2 1 UNK 0.2197 4 N 4.5050 -0.7120 -0.1470 N.am 1 UNK -0.3040 5 C2 4.5300 0.0070 -1.4180 C.3 1 UNK 0.0184 6 C3 3.1280 0.4250 -1.8520 C.3 1 UNK -0.0116 7 C4 2.3670 1.4020 -0.9780 C.ar 1 UNK -0.0422 8 C5 2.7630 1.8410 0.3020 C.ar 1 UNK -0.0354 9 C6 4.0540 1.4290 0.9660 C.3 1 UNK 0.0495 10 C7 1.9380 2.7480 0.9970 C.ar 1 UNK -0.0579 11 C8 0.7370 3.2030 0.4540 C.ar 1 UNK -0.0615 12 C9 0.3390 2.7620 -0.7990 C.ar 1 UNK -0.0615 13 C10 1.1450 1.8710 -1.5060 C.ar 1 UNK -0.0583 14 H 4.8651 -2.4612 -1.2027 H 1 UNK 0.0428 15 H1 3.7578 -2.6262 0.1388 H 1 UNK 0.0428 16 H2 5.4709 -2.4529 0.4362 H 1 UNK 0.0428 17 H3 5.1360 0.8822 -1.3104 H 1 UNK 0.0467 18 H4 4.9320 -0.6454 -2.1648 H 1 UNK 0.0467 19 H5 2.5385 -0.4654 -1.9194 H 1 UNK 0.0328 20 H6 3.2822 0.9551 -2.7686 H 1 UNK 0.0328 21 H7 4.0701 1.8337 1.9564 H 1 UNK 0.0407 22 H8 4.8535 1.8048 0.3622 H 1 UNK 0.0407 23 H9 2.2293 3.0829 1.9287 H 1 UNK 0.0620 24 H10 0.1471 3.8649 0.9822 H 1 UNK 0.0618 25 H11 -0.5500 3.0919 -1.2063 H 1 UNK 0.0618 26 H12 0.8410 1.5467 -2.4374 H 1 UNK 0.0620 @BOND 1 6 5 1 2 6 7 1 3 13 7 ar 4 13 12 ar 5 5 4 1 6 7 8 ar 7 12 11 ar 8 1 4 1 9 4 3 am 10 8 9 1 11 8 10 ar 12 11 10 ar 13 9 3 1 14 3 2 2 15 1 14 1 16 1 15 1 17 1 16 1 18 5 17 1 19 5 18 1 20 6 19 1 21 6 20 1 22 9 21 1 23 9 22 1 24 10 23 1 25 11 24 1 26 12 25 1 27 13 26 1 @MOLECULE FDBF04115 19 20 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.5720 -1.4980 0.0110 C.3 1 UNK -0.0144 2 C1 -1.0440 -1.6930 -1.4690 C.3 1 UNK -0.0208 3 C2 -2.4000 -1.2640 -0.9910 C.ar 1 UNK -0.0434 4 C3 -1.9850 -1.0920 0.3070 C.ar 1 UNK -0.0410 5 C4 -2.8420 -0.6770 1.2990 C.ar 1 UNK -0.0580 6 C5 -4.1690 -0.4320 0.9360 C.ar 1 UNK -0.0615 7 C6 -4.5940 -0.6080 -0.3960 C.ar 1 UNK -0.0615 8 C7 -3.6980 -1.0310 -1.3800 C.ar 1 UNK -0.0583 9 C8 -0.1590 -2.7750 0.7270 C.3 1 UNK -0.0581 10 H 0.2766 -0.8928 0.2530 H 1 UNK 0.0349 11 H1 -0.5871 -1.0348 -2.1782 H 1 UNK 0.0319 12 H2 -0.8879 -2.6063 -2.0043 H 1 UNK 0.0319 13 H3 -2.5187 -0.5517 2.2710 H 1 UNK 0.0620 14 H4 -4.8446 -0.1190 1.6506 H 1 UNK 0.0618 15 H5 -5.5777 -0.4223 -0.6469 H 1 UNK 0.0618 16 H6 -3.9977 -1.1632 -2.3586 H 1 UNK 0.0620 17 H7 -0.9142 -3.5206 0.5905 H 1 UNK 0.0236 18 H8 -0.0394 -2.5756 1.7714 H 1 UNK 0.0236 19 H9 0.7670 -3.1270 0.3227 H 1 UNK 0.0236 @BOND 1 2 3 1 2 2 1 1 3 8 3 ar 4 8 7 ar 5 3 4 ar 6 7 6 ar 7 1 4 1 8 1 9 1 9 4 5 ar 10 6 5 ar 11 1 10 1 12 2 11 1 13 2 12 1 14 5 13 1 15 6 14 1 16 7 15 1 17 8 16 1 18 9 17 1 19 9 18 1 20 9 19 1 @MOLECULE FDBF04116 24 25 0 0 0 SMALL GASTEIGER @ATOM 1 O -5.0530 -0.0180 1.8870 O.3 1 UNK -0.4914 2 C -4.5510 0.1390 3.2130 C.3 1 UNK 0.0790 3 O1 -5.8920 -0.3650 -0.7370 O.3 1 UNK -0.4914 4 C1 -6.2490 -0.5650 -2.1030 C.3 1 UNK 0.0790 5 C2 -0.5720 -1.4980 0.0110 C.3 1 UNK -0.0233 6 C3 -1.0440 -1.6930 -1.4690 C.3 1 UNK -0.0233 7 C4 -2.4000 -1.2640 -0.9910 C.ar 1 UNK -0.0402 8 C5 -1.9850 -1.0920 0.3070 C.ar 1 UNK -0.0402 9 C6 -2.8420 -0.6770 1.2990 C.ar 1 UNK -0.0129 10 C7 -4.1690 -0.4320 0.9360 C.ar 1 UNK 0.1618 11 C8 -4.5940 -0.6080 -0.3960 C.ar 1 UNK 0.1618 12 C9 -3.6980 -1.0310 -1.3800 C.ar 1 UNK -0.0129 13 H -5.3406 0.4656 3.8570 H 1 UNK 0.0660 14 H1 -3.7664 0.8665 3.2135 H 1 UNK 0.0660 15 H2 -4.1695 -0.7973 3.5631 H 1 UNK 0.0660 16 H3 -7.2868 -0.3416 -2.2368 H 1 UNK 0.0660 17 H4 -6.0656 -1.5837 -2.3741 H 1 UNK 0.0660 18 H5 -5.6624 0.0802 -2.7231 H 1 UNK 0.0660 19 H6 0.1573 -0.7281 0.1536 H 1 UNK 0.0316 20 H7 -0.0713 -2.2691 0.5585 H 1 UNK 0.0316 21 H8 -0.5871 -1.0348 -2.1782 H 1 UNK 0.0316 22 H9 -0.8879 -2.6063 -2.0043 H 1 UNK 0.0316 23 H10 -2.5187 -0.5517 2.2710 H 1 UNK 0.0658 24 H11 -3.9977 -1.1632 -2.3586 H 1 UNK 0.0658 @BOND 1 4 3 1 2 6 7 1 3 6 5 1 4 12 7 ar 5 12 11 ar 6 7 8 ar 7 3 11 1 8 11 10 ar 9 5 8 1 10 8 9 ar 11 10 9 ar 12 10 1 1 13 1 2 1 14 2 13 1 15 2 14 1 16 2 15 1 17 4 16 1 18 4 17 1 19 4 18 1 20 5 19 1 21 5 20 1 22 6 21 1 23 6 22 1 24 9 23 1 25 12 24 1 @MOLECULE FDBF04117 23 24 0 0 0 SMALL GASTEIGER @ATOM 1 O -5.8920 -0.3650 -0.7370 O.3 1 UNK -0.4951 2 C -6.2490 -0.5650 -2.1030 C.3 1 UNK 0.0788 3 C1 -0.5720 -1.4980 0.0110 C.3 1 UNK -0.0144 4 C2 -1.0440 -1.6930 -1.4690 C.3 1 UNK -0.0207 5 C3 -2.4000 -1.2640 -0.9910 C.ar 1 UNK -0.0399 6 C4 -1.9850 -1.0920 0.3070 C.ar 1 UNK -0.0408 7 C5 -2.8420 -0.6770 1.2990 C.ar 1 UNK -0.0546 8 C6 -4.1690 -0.4320 0.9360 C.ar 1 UNK -0.0197 9 C7 -4.5940 -0.6080 -0.3960 C.ar 1 UNK 0.1204 10 C8 -3.6980 -1.0310 -1.3800 C.ar 1 UNK -0.0165 11 C9 -0.1590 -2.7750 0.7270 C.3 1 UNK -0.0581 12 H -7.2868 -0.3416 -2.2368 H 1 UNK 0.0660 13 H1 -6.0656 -1.5837 -2.3741 H 1 UNK 0.0660 14 H2 -5.6624 0.0802 -2.7231 H 1 UNK 0.0660 15 H3 0.2766 -0.8928 0.2530 H 1 UNK 0.0349 16 H4 -0.5871 -1.0348 -2.1782 H 1 UNK 0.0319 17 H5 -0.8879 -2.6063 -2.0043 H 1 UNK 0.0319 18 H6 -2.5187 -0.5517 2.2710 H 1 UNK 0.0622 19 H7 -4.8446 -0.1190 1.6506 H 1 UNK 0.0654 20 H8 -3.9977 -1.1632 -2.3586 H 1 UNK 0.0657 21 H9 -0.9142 -3.5206 0.5905 H 1 UNK 0.0236 22 H10 -0.0394 -2.5756 1.7714 H 1 UNK 0.0236 23 H11 0.7670 -3.1270 0.3227 H 1 UNK 0.0236 @BOND 1 2 1 1 2 4 5 1 3 4 3 1 4 10 5 ar 5 10 9 ar 6 5 6 ar 7 1 9 1 8 9 8 ar 9 3 6 1 10 3 11 1 11 6 7 ar 12 8 7 ar 13 2 12 1 14 2 13 1 15 2 14 1 16 3 15 1 17 4 16 1 18 4 17 1 19 7 18 1 20 8 19 1 21 10 20 1 22 11 21 1 23 11 22 1 24 11 23 1 @MOLECULE FDBF04118 31 32 0 0 0 SMALL GASTEIGER @ATOM 1 O 4.1330 -0.6400 2.1470 O.2 1 UNK -0.2755 2 C 4.2310 -0.0710 1.0580 C.2 1 UNK 0.2174 3 N 4.5050 -0.7120 -0.1470 N.am 1 UNK -0.3147 4 C1 4.5300 0.0070 -1.4180 C.3 1 UNK 0.0156 5 C2 3.1280 0.4250 -1.8520 C.3 1 UNK -0.0117 6 C3 2.3670 1.4020 -0.9780 C.ar 1 UNK -0.0386 7 C4 2.7630 1.8410 0.3020 C.ar 1 UNK -0.0317 8 C5 4.0540 1.4290 0.9660 C.3 1 UNK 0.0495 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 0.1618 11 C8 0.3390 2.7620 -0.7990 C.ar 1 UNK 0.1618 12 C9 1.1450 1.8710 -1.5060 C.ar 1 UNK -0.0128 13 O1 -0.8320 3.1890 -1.3490 O.3 1 UNK -0.4914 14 C10 -1.1640 2.6850 -2.6410 C.3 1 UNK 0.0790 15 O2 -0.0320 4.0770 1.1610 O.3 1 UNK -0.4914 16 C11 -1.0120 3.5190 2.0350 C.3 1 UNK 0.0790 17 H 4.6875 -1.6794 -0.1423 H 1 UNK 0.1487 18 H1 5.1360 0.8822 -1.3104 H 1 UNK 0.0465 19 H2 4.9320 -0.6454 -2.1648 H 1 UNK 0.0465 20 H3 2.5385 -0.4654 -1.9194 H 1 UNK 0.0328 21 H4 3.2822 0.9551 -2.7686 H 1 UNK 0.0328 22 H5 4.0701 1.8337 1.9564 H 1 UNK 0.0407 23 H6 4.8535 1.8048 0.3622 H 1 UNK 0.0407 24 H7 2.2293 3.0829 1.9287 H 1 UNK 0.0658 25 H8 0.8410 1.5467 -2.4374 H 1 UNK 0.0658 26 H9 -2.1008 3.0963 -2.9544 H 1 UNK 0.0660 27 H10 -1.2388 1.6184 -2.5994 H 1 UNK 0.0660 28 H11 -0.4016 2.9621 -3.3387 H 1 UNK 0.0660 29 H12 -1.5427 4.3079 2.5259 H 1 UNK 0.0660 30 H13 -0.5294 2.9048 2.7663 H 1 UNK 0.0660 31 H14 -1.6989 2.9258 1.4683 H 1 UNK 0.0660 @BOND 1 14 13 1 2 5 4 1 3 5 6 1 4 12 6 ar 5 12 11 ar 6 4 3 1 7 13 11 1 8 6 7 ar 9 11 10 ar 10 3 2 am 11 7 8 1 12 7 9 ar 13 10 9 ar 14 10 15 1 15 8 2 1 16 2 1 2 17 15 16 1 18 3 17 1 19 4 18 1 20 4 19 1 21 5 20 1 22 5 21 1 23 8 22 1 24 8 23 1 25 9 24 1 26 12 25 1 27 14 26 1 28 14 27 1 29 14 28 1 30 16 29 1 31 16 30 1 32 16 31 1 @MOLECULE FDBF04119 30 31 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.6600 -2.1590 -0.1970 C.3 1 UNK 0.0032 2 O 4.1330 -0.6400 2.1470 O.2 1 UNK -0.2753 3 C1 4.2310 -0.0710 1.0580 C.2 1 UNK 0.2197 4 N 4.5050 -0.7120 -0.1470 N.am 1 UNK -0.3040 5 C2 4.5300 0.0070 -1.4180 C.3 1 UNK 0.0184 6 C3 3.1280 0.4250 -1.8520 C.3 1 UNK -0.0114 7 C4 2.3670 1.4020 -0.9780 C.ar 1 UNK -0.0388 8 C5 2.7630 1.8410 0.3020 C.ar 1 UNK -0.0352 9 C6 4.0540 1.4290 0.9660 C.3 1 UNK 0.0495 10 C7 1.9380 2.7480 0.9970 C.ar 1 UNK -0.0544 11 C8 0.7370 3.2030 0.4540 C.ar 1 UNK -0.0197 12 C9 0.3390 2.7620 -0.7990 C.ar 1 UNK 0.1204 13 C10 1.1450 1.8710 -1.5060 C.ar 1 UNK -0.0165 14 O1 -0.8320 3.1890 -1.3490 O.3 1 UNK -0.4951 15 C11 -1.1640 2.6850 -2.6410 C.3 1 UNK 0.0788 16 H 4.8651 -2.4612 -1.2027 H 1 UNK 0.0428 17 H1 3.7578 -2.6262 0.1388 H 1 UNK 0.0428 18 H2 5.4709 -2.4529 0.4362 H 1 UNK 0.0428 19 H3 5.1360 0.8822 -1.3104 H 1 UNK 0.0467 20 H4 4.9320 -0.6454 -2.1648 H 1 UNK 0.0467 21 H5 2.5385 -0.4654 -1.9194 H 1 UNK 0.0328 22 H6 3.2822 0.9551 -2.7686 H 1 UNK 0.0328 23 H7 4.0701 1.8337 1.9564 H 1 UNK 0.0407 24 H8 4.8535 1.8048 0.3622 H 1 UNK 0.0407 25 H9 2.2293 3.0829 1.9287 H 1 UNK 0.0622 26 H10 0.1471 3.8649 0.9822 H 1 UNK 0.0654 27 H11 0.8410 1.5467 -2.4374 H 1 UNK 0.0657 28 H12 -2.1008 3.0963 -2.9544 H 1 UNK 0.0660 29 H13 -1.2388 1.6184 -2.5994 H 1 UNK 0.0660 30 H14 -0.4016 2.9621 -3.3387 H 1 UNK 0.0660 @BOND 1 15 14 1 2 6 5 1 3 6 7 1 4 13 7 ar 5 13 12 ar 6 5 4 1 7 14 12 1 8 7 8 ar 9 12 11 ar 10 1 4 1 11 4 3 am 12 8 9 1 13 8 10 ar 14 11 10 ar 15 9 3 1 16 3 2 2 17 1 16 1 18 1 17 1 19 1 18 1 20 5 19 1 21 5 20 1 22 6 21 1 23 6 22 1 24 9 23 1 25 9 24 1 26 10 25 1 27 11 26 1 28 13 27 1 29 15 28 1 30 15 29 1 31 15 30 1 @MOLECULE FDBF04120 30 31 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.6600 -2.1590 -0.1970 C.3 1 UNK 0.0032 2 O 4.1330 -0.6400 2.1470 O.2 1 UNK -0.2753 3 C1 4.2310 -0.0710 1.0580 C.2 1 UNK 0.2197 4 N 4.5050 -0.7120 -0.1470 N.am 1 UNK -0.3040 5 C2 4.5300 0.0070 -1.4180 C.3 1 UNK 0.0184 6 C3 3.1280 0.4250 -1.8520 C.3 1 UNK -0.0116 7 C4 2.3670 1.4020 -0.9780 C.ar 1 UNK -0.0420 8 C5 2.7630 1.8410 0.3020 C.ar 1 UNK -0.0319 9 C6 4.0540 1.4290 0.9660 C.3 1 UNK 0.0497 10 C7 1.9380 2.7480 0.9970 C.ar 1 UNK -0.0161 11 C8 0.7370 3.2030 0.4540 C.ar 1 UNK 0.1204 12 C9 0.3390 2.7620 -0.7990 C.ar 1 UNK -0.0197 13 C10 1.1450 1.8710 -1.5060 C.ar 1 UNK -0.0548 14 O1 -0.0320 4.0770 1.1610 O.3 1 UNK -0.4951 15 C11 -1.0120 3.5190 2.0350 C.3 1 UNK 0.0788 16 H 4.8651 -2.4612 -1.2027 H 1 UNK 0.0428 17 H1 3.7578 -2.6262 0.1388 H 1 UNK 0.0428 18 H2 5.4709 -2.4529 0.4362 H 1 UNK 0.0428 19 H3 5.1360 0.8822 -1.3104 H 1 UNK 0.0467 20 H4 4.9320 -0.6454 -2.1648 H 1 UNK 0.0467 21 H5 2.5385 -0.4654 -1.9194 H 1 UNK 0.0328 22 H6 3.2822 0.9551 -2.7686 H 1 UNK 0.0328 23 H7 4.0701 1.8337 1.9564 H 1 UNK 0.0407 24 H8 4.8535 1.8048 0.3622 H 1 UNK 0.0407 25 H9 2.2293 3.0829 1.9287 H 1 UNK 0.0657 26 H10 -0.5500 3.0919 -1.2063 H 1 UNK 0.0654 27 H11 0.8410 1.5467 -2.4374 H 1 UNK 0.0622 28 H12 -1.5427 4.3079 2.5259 H 1 UNK 0.0660 29 H13 -0.5294 2.9048 2.7663 H 1 UNK 0.0660 30 H14 -1.6989 2.9258 1.4683 H 1 UNK 0.0660 @BOND 1 6 5 1 2 6 7 1 3 13 7 ar 4 13 12 ar 5 5 4 1 6 7 8 ar 7 12 11 ar 8 1 4 1 9 4 3 am 10 8 9 1 11 8 10 ar 12 11 10 ar 13 11 14 1 14 9 3 1 15 3 2 2 16 14 15 1 17 1 16 1 18 1 17 1 19 1 18 1 20 5 19 1 21 5 20 1 22 6 21 1 23 6 22 1 24 9 23 1 25 9 24 1 26 10 25 1 27 12 26 1 28 13 27 1 29 15 28 1 30 15 29 1 31 15 30 1 @MOLECULE FDBF04121 25 26 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.5720 -1.4980 0.0110 C.3 1 UNK 0.0284 2 C1 -1.0440 -1.6930 -1.4690 C.3 1 UNK -0.0157 3 C2 -2.4000 -1.2640 -0.9910 C.ar 1 UNK -0.0430 4 C3 -1.9850 -1.0920 0.3070 C.ar 1 UNK -0.0357 5 C4 -2.8420 -0.6770 1.2990 C.ar 1 UNK -0.0579 6 C5 -4.1690 -0.4320 0.9360 C.ar 1 UNK -0.0615 7 C6 -4.5940 -0.6080 -0.3960 C.ar 1 UNK -0.0615 8 C7 -3.6980 -1.0310 -1.3800 C.ar 1 UNK -0.0583 9 C8 -0.1590 -2.7750 0.7270 C.3 1 UNK -0.0266 10 N 1.0150 -3.3750 0.0900 N.4 1 UNK 0.2252 11 C9 1.1200 -4.7900 0.4520 C.3 1 UNK -0.0448 12 H 0.2766 -0.8928 0.2530 H 1 UNK 0.0404 13 H1 -0.5871 -1.0348 -2.1782 H 1 UNK 0.0321 14 H2 -0.8879 -2.6063 -2.0043 H 1 UNK 0.0321 15 H3 -2.5187 -0.5517 2.2710 H 1 UNK 0.0620 16 H4 -4.8446 -0.1190 1.6506 H 1 UNK 0.0618 17 H5 -5.5777 -0.4223 -0.6469 H 1 UNK 0.0618 18 H6 -3.9977 -1.1632 -2.3586 H 1 UNK 0.0620 19 H7 -0.9698 -3.4725 0.6949 H 1 UNK 0.0820 20 H8 0.0873 -2.5345 1.7401 H 1 UNK 0.0820 21 H9 0.9278 -3.2921 -0.9229 H 1 UNK 0.2011 22 H10 1.8521 -2.8872 0.4090 H 1 UNK 0.2011 23 H11 0.2449 -5.3089 0.1205 H 1 UNK 0.0777 24 H12 1.2074 -4.8808 1.5146 H 1 UNK 0.0777 25 H13 1.9844 -5.2143 -0.0145 H 1 UNK 0.0777 @BOND 1 2 3 1 2 2 1 1 3 8 3 ar 4 8 7 ar 5 3 4 ar 6 7 6 ar 7 1 4 1 8 1 9 1 9 10 11 1 10 10 9 1 11 4 5 ar 12 6 5 ar 13 1 12 1 14 2 13 1 15 2 14 1 16 5 15 1 17 6 16 1 18 7 17 1 19 8 18 1 20 9 19 1 21 9 20 1 22 10 21 1 23 10 22 1 24 11 23 1 25 11 24 1 26 11 25 1 @MOLECULE FDBF04122 29 30 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.6600 -2.1590 -0.1970 C.3 1 UNK 0.0118 2 O 4.1330 -0.6400 2.1470 O.2 1 UNK -0.2752 3 C1 4.2310 -0.0710 1.0580 C.2 1 UNK 0.2199 4 N 4.5050 -0.7120 -0.1470 N.am 1 UNK -0.3012 5 C2 4.5300 0.0070 -1.4180 C.3 1 UNK 0.0186 6 C3 3.1280 0.4250 -1.8520 C.3 1 UNK -0.0115 7 C4 2.3670 1.4020 -0.9780 C.ar 1 UNK -0.0422 8 C5 2.7630 1.8410 0.3020 C.ar 1 UNK -0.0354 9 C6 4.0540 1.4290 0.9660 C.3 1 UNK 0.0495 10 C7 1.9380 2.7480 0.9970 C.ar 1 UNK -0.0579 11 C8 0.7370 3.2030 0.4540 C.ar 1 UNK -0.0615 12 C9 0.3390 2.7620 -0.7990 C.ar 1 UNK -0.0615 13 C10 1.1450 1.8710 -1.5060 C.ar 1 UNK -0.0583 14 C11 3.3570 -2.8760 -0.5440 C.3 1 UNK -0.0493 15 H 5.3922 -2.4001 -0.9390 H 1 UNK 0.0462 16 H1 4.9621 -2.4870 0.7756 H 1 UNK 0.0462 17 H2 5.1360 0.8822 -1.3104 H 1 UNK 0.0468 18 H3 4.9320 -0.6454 -2.1648 H 1 UNK 0.0468 19 H4 2.5385 -0.4654 -1.9194 H 1 UNK 0.0328 20 H5 3.2822 0.9551 -2.7686 H 1 UNK 0.0328 21 H6 4.0701 1.8337 1.9564 H 1 UNK 0.0407 22 H7 4.8535 1.8048 0.3622 H 1 UNK 0.0407 23 H8 2.2293 3.0829 1.9287 H 1 UNK 0.0620 24 H9 0.1471 3.8649 0.9822 H 1 UNK 0.0618 25 H10 -0.5500 3.0919 -1.2063 H 1 UNK 0.0618 26 H11 0.8410 1.5467 -2.4374 H 1 UNK 0.0620 27 H12 3.0279 -2.5680 -1.5144 H 1 UNK 0.0245 28 H13 2.6099 -2.6289 0.1810 H 1 UNK 0.0245 29 H14 3.5202 -3.9335 -0.5417 H 1 UNK 0.0245 @BOND 1 6 5 1 2 6 7 1 3 13 7 ar 4 13 12 ar 5 5 4 1 6 7 8 ar 7 12 11 ar 8 14 1 1 9 1 4 1 10 4 3 am 11 8 9 1 12 8 10 ar 13 11 10 ar 14 9 3 1 15 3 2 2 16 1 15 1 17 1 16 1 18 5 17 1 19 5 18 1 20 6 19 1 21 6 20 1 22 9 21 1 23 9 22 1 24 10 23 1 25 11 24 1 26 12 25 1 27 13 26 1 28 14 27 1 29 14 28 1 30 14 29 1 @MOLECULE FDBF04123 23 24 0 0 0 SMALL GASTEIGER @ATOM 1 O -5.0530 -0.0180 1.8870 O.3 1 UNK -0.4951 2 C -4.5510 0.1390 3.2130 C.3 1 UNK 0.0788 3 C1 -0.5720 -1.4980 0.0110 C.3 1 UNK -0.0143 4 C2 -1.0440 -1.6930 -1.4690 C.3 1 UNK -0.0208 5 C3 -2.4000 -1.2640 -0.9910 C.ar 1 UNK -0.0431 6 C4 -1.9850 -1.0920 0.3070 C.ar 1 UNK -0.0376 7 C5 -2.8420 -0.6770 1.2990 C.ar 1 UNK -0.0163 8 C6 -4.1690 -0.4320 0.9360 C.ar 1 UNK 0.1204 9 C7 -4.5940 -0.6080 -0.3960 C.ar 1 UNK -0.0197 10 C8 -3.6980 -1.0310 -1.3800 C.ar 1 UNK -0.0548 11 C9 -0.1590 -2.7750 0.7270 C.3 1 UNK -0.0581 12 H -5.3406 0.4656 3.8570 H 1 UNK 0.0660 13 H1 -3.7664 0.8665 3.2135 H 1 UNK 0.0660 14 H2 -4.1695 -0.7973 3.5631 H 1 UNK 0.0660 15 H3 0.2766 -0.8928 0.2530 H 1 UNK 0.0349 16 H4 -0.5871 -1.0348 -2.1782 H 1 UNK 0.0319 17 H5 -0.8879 -2.6063 -2.0043 H 1 UNK 0.0319 18 H6 -2.5187 -0.5517 2.2710 H 1 UNK 0.0657 19 H7 -5.5777 -0.4223 -0.6469 H 1 UNK 0.0654 20 H8 -3.9977 -1.1632 -2.3586 H 1 UNK 0.0622 21 H9 -0.9142 -3.5206 0.5905 H 1 UNK 0.0236 22 H10 -0.0394 -2.5756 1.7714 H 1 UNK 0.0236 23 H11 0.7670 -3.1270 0.3227 H 1 UNK 0.0236 @BOND 1 4 5 1 2 4 3 1 3 10 5 ar 4 10 9 ar 5 5 6 ar 6 9 8 ar 7 3 6 1 8 3 11 1 9 6 7 ar 10 8 7 ar 11 8 1 1 12 1 2 1 13 2 12 1 14 2 13 1 15 2 14 1 16 3 15 1 17 4 16 1 18 4 17 1 19 7 18 1 20 9 19 1 21 10 20 1 22 11 21 1 23 11 22 1 24 11 23 1 @MOLECULE FDBF04124 28 29 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.2270 -2.6570 0.4650 C.3 1 UNK -0.0433 2 C1 -0.5720 -1.4980 0.0110 C.3 1 UNK 0.0285 3 C2 -1.0440 -1.6930 -1.4690 C.3 1 UNK -0.0157 4 C3 -2.4000 -1.2640 -0.9910 C.ar 1 UNK -0.0430 5 C4 -1.9850 -1.0920 0.3070 C.ar 1 UNK -0.0357 6 C5 -2.8420 -0.6770 1.2990 C.ar 1 UNK -0.0579 7 C6 -4.1690 -0.4320 0.9360 C.ar 1 UNK -0.0615 8 C7 -4.5940 -0.6080 -0.3960 C.ar 1 UNK -0.0615 9 C8 -3.6980 -1.0310 -1.3800 C.ar 1 UNK -0.0583 10 C9 -0.1590 -2.7750 0.7270 C.3 1 UNK -0.0251 11 N 1.0150 -3.3750 0.0900 N.4 1 UNK 0.2313 12 C10 1.1200 -4.7900 0.4520 C.3 1 UNK -0.0433 13 H 3.0717 -3.1105 -0.0102 H 1 UNK 0.0777 14 H1 2.3511 -2.6970 1.5270 H 1 UNK 0.0777 15 H2 2.1478 -1.6364 0.1534 H 1 UNK 0.0777 16 H3 0.2766 -0.8928 0.2530 H 1 UNK 0.0404 17 H4 -0.5871 -1.0348 -2.1782 H 1 UNK 0.0321 18 H5 -0.8879 -2.6063 -2.0043 H 1 UNK 0.0321 19 H6 -2.5187 -0.5517 2.2710 H 1 UNK 0.0620 20 H7 -4.8446 -0.1190 1.6506 H 1 UNK 0.0618 21 H8 -5.5777 -0.4223 -0.6469 H 1 UNK 0.0618 22 H9 -3.9977 -1.1632 -2.3586 H 1 UNK 0.0620 23 H10 -0.9698 -3.4725 0.6949 H 1 UNK 0.0820 24 H11 0.0873 -2.5345 1.7401 H 1 UNK 0.0820 25 H12 0.9059 -3.3061 -0.9218 H 1 UNK 0.2028 26 H13 1.2352 -4.8794 1.5120 H 1 UNK 0.0777 27 H14 1.9687 -5.2211 -0.0366 H 1 UNK 0.0777 28 H15 0.2328 -5.3035 0.1451 H 1 UNK 0.0777 @BOND 1 3 4 1 2 3 2 1 3 9 4 ar 4 9 8 ar 5 4 5 ar 6 8 7 ar 7 2 5 1 8 2 10 1 9 11 12 1 10 11 1 1 11 11 10 1 12 5 6 ar 13 7 6 ar 14 1 13 1 15 1 14 1 16 1 15 1 17 2 16 1 18 3 17 1 19 3 18 1 20 6 19 1 21 7 20 1 22 8 21 1 23 9 22 1 24 10 23 1 25 10 24 1 26 11 25 1 27 12 26 1 28 12 27 1 29 12 28 1 @MOLECULE FDBF04125 32 33 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.6600 -2.1590 -0.1970 C.3 1 UNK 0.0144 2 O 4.1330 -0.6400 2.1470 O.2 1 UNK -0.2752 3 C1 4.2310 -0.0710 1.0580 C.2 1 UNK 0.2199 4 N 4.5050 -0.7120 -0.1470 N.am 1 UNK -0.3009 5 C2 4.5300 0.0070 -1.4180 C.3 1 UNK 0.0187 6 C3 3.1280 0.4250 -1.8520 C.3 1 UNK -0.0115 7 C4 2.3670 1.4020 -0.9780 C.ar 1 UNK -0.0422 8 C5 2.7630 1.8410 0.3020 C.ar 1 UNK -0.0354 9 C6 4.0540 1.4290 0.9660 C.3 1 UNK 0.0495 10 C7 1.9380 2.7480 0.9970 C.ar 1 UNK -0.0579 11 C8 0.7370 3.2030 0.4540 C.ar 1 UNK -0.0615 12 C9 0.3390 2.7620 -0.7990 C.ar 1 UNK -0.0615 13 C10 1.1450 1.8710 -1.5060 C.ar 1 UNK -0.0583 14 C11 2.2270 -2.6570 0.4650 C.3 1 UNK -0.0639 15 C12 3.3570 -2.8760 -0.5440 C.3 1 UNK -0.0400 16 H 5.3922 -2.4001 -0.9390 H 1 UNK 0.0464 17 H1 4.9621 -2.4870 0.7756 H 1 UNK 0.0464 18 H2 5.1360 0.8822 -1.3104 H 1 UNK 0.0468 19 H3 4.9320 -0.6454 -2.1648 H 1 UNK 0.0468 20 H4 2.5385 -0.4654 -1.9194 H 1 UNK 0.0328 21 H5 3.2822 0.9551 -2.7686 H 1 UNK 0.0328 22 H6 4.0701 1.8337 1.9564 H 1 UNK 0.0407 23 H7 4.8535 1.8048 0.3622 H 1 UNK 0.0407 24 H8 2.2293 3.0829 1.9287 H 1 UNK 0.0620 25 H9 0.1471 3.8649 0.9822 H 1 UNK 0.0618 26 H10 -0.5500 3.0919 -1.2063 H 1 UNK 0.0618 27 H11 0.8410 1.5467 -2.4374 H 1 UNK 0.0620 28 H12 1.3563 -3.1914 0.1469 H 1 UNK 0.0230 29 H13 2.0017 -1.6128 0.5271 H 1 UNK 0.0230 30 H14 2.5331 -3.0136 1.4263 H 1 UNK 0.0230 31 H15 3.5571 -3.9256 -0.5998 H 1 UNK 0.0278 32 H16 3.0206 -2.4657 -1.4732 H 1 UNK 0.0278 @BOND 1 6 5 1 2 6 7 1 3 13 7 ar 4 13 12 ar 5 5 4 1 6 7 8 ar 7 12 11 ar 8 15 1 1 9 15 14 1 10 1 4 1 11 4 3 am 12 8 9 1 13 8 10 ar 14 11 10 ar 15 9 3 1 16 3 2 2 17 1 16 1 18 1 17 1 19 5 18 1 20 5 19 1 21 6 20 1 22 6 21 1 23 9 22 1 24 9 23 1 25 10 24 1 26 11 25 1 27 12 26 1 28 13 27 1 29 14 28 1 30 14 29 1 31 14 30 1 32 15 31 1 33 15 32 1 @MOLECULE FDBF04126 29 30 0 0 0 SMALL GASTEIGER @ATOM 1 O -5.0530 -0.0180 1.8870 O.3 1 UNK -0.4951 2 C -4.5510 0.1390 3.2130 C.3 1 UNK 0.0788 3 C1 -0.5720 -1.4980 0.0110 C.3 1 UNK 0.0285 4 C2 -1.0440 -1.6930 -1.4690 C.3 1 UNK -0.0157 5 C3 -2.4000 -1.2640 -0.9910 C.ar 1 UNK -0.0427 6 C4 -1.9850 -1.0920 0.3070 C.ar 1 UNK -0.0323 7 C5 -2.8420 -0.6770 1.2990 C.ar 1 UNK -0.0161 8 C6 -4.1690 -0.4320 0.9360 C.ar 1 UNK 0.1204 9 C7 -4.5940 -0.6080 -0.3960 C.ar 1 UNK -0.0197 10 C8 -3.6980 -1.0310 -1.3800 C.ar 1 UNK -0.0548 11 C9 -0.1590 -2.7750 0.7270 C.3 1 UNK -0.0266 12 N 1.0150 -3.3750 0.0900 N.4 1 UNK 0.2252 13 C10 1.1200 -4.7900 0.4520 C.3 1 UNK -0.0448 14 H -5.3406 0.4656 3.8570 H 1 UNK 0.0660 15 H1 -3.7664 0.8665 3.2135 H 1 UNK 0.0660 16 H2 -4.1695 -0.7973 3.5631 H 1 UNK 0.0660 17 H3 0.2766 -0.8928 0.2530 H 1 UNK 0.0404 18 H4 -0.5871 -1.0348 -2.1782 H 1 UNK 0.0321 19 H5 -0.8879 -2.6063 -2.0043 H 1 UNK 0.0321 20 H6 -2.5187 -0.5517 2.2710 H 1 UNK 0.0657 21 H7 -5.5777 -0.4223 -0.6469 H 1 UNK 0.0654 22 H8 -3.9977 -1.1632 -2.3586 H 1 UNK 0.0622 23 H9 -0.9698 -3.4725 0.6949 H 1 UNK 0.0820 24 H10 0.0873 -2.5345 1.7401 H 1 UNK 0.0820 25 H11 0.9278 -3.2921 -0.9229 H 1 UNK 0.2011 26 H12 1.8521 -2.8872 0.4090 H 1 UNK 0.2011 27 H13 0.2449 -5.3089 0.1205 H 1 UNK 0.0777 28 H14 1.2074 -4.8808 1.5146 H 1 UNK 0.0777 29 H15 1.9844 -5.2143 -0.0145 H 1 UNK 0.0777 @BOND 1 4 5 1 2 4 3 1 3 10 5 ar 4 10 9 ar 5 5 6 ar 6 9 8 ar 7 3 6 1 8 3 11 1 9 12 13 1 10 12 11 1 11 6 7 ar 12 8 7 ar 13 8 1 1 14 1 2 1 15 2 14 1 16 2 15 1 17 2 16 1 18 3 17 1 19 4 18 1 20 4 19 1 21 7 20 1 22 9 21 1 23 10 22 1 24 11 23 1 25 11 24 1 26 12 25 1 27 12 26 1 28 13 27 1 29 13 28 1 30 13 29 1 @MOLECULE FDBF04127 29 30 0 0 0 SMALL GASTEIGER @ATOM 1 O -5.8920 -0.3650 -0.7370 O.3 1 UNK -0.4951 2 C -6.2490 -0.5650 -2.1030 C.3 1 UNK 0.0788 3 C1 -0.5720 -1.4980 0.0110 C.3 1 UNK 0.0284 4 C2 -1.0440 -1.6930 -1.4690 C.3 1 UNK -0.0156 5 C3 -2.4000 -1.2640 -0.9910 C.ar 1 UNK -0.0395 6 C4 -1.9850 -1.0920 0.3070 C.ar 1 UNK -0.0355 7 C5 -2.8420 -0.6770 1.2990 C.ar 1 UNK -0.0544 8 C6 -4.1690 -0.4320 0.9360 C.ar 1 UNK -0.0197 9 C7 -4.5940 -0.6080 -0.3960 C.ar 1 UNK 0.1204 10 C8 -3.6980 -1.0310 -1.3800 C.ar 1 UNK -0.0165 11 C9 -0.1590 -2.7750 0.7270 C.3 1 UNK -0.0266 12 N 1.0150 -3.3750 0.0900 N.4 1 UNK 0.2252 13 C10 1.1200 -4.7900 0.4520 C.3 1 UNK -0.0448 14 H -7.2868 -0.3416 -2.2368 H 1 UNK 0.0660 15 H1 -6.0656 -1.5837 -2.3741 H 1 UNK 0.0660 16 H2 -5.6624 0.0802 -2.7231 H 1 UNK 0.0660 17 H3 0.2766 -0.8928 0.2530 H 1 UNK 0.0404 18 H4 -0.5871 -1.0348 -2.1782 H 1 UNK 0.0321 19 H5 -0.8879 -2.6063 -2.0043 H 1 UNK 0.0321 20 H6 -2.5187 -0.5517 2.2710 H 1 UNK 0.0622 21 H7 -4.8446 -0.1190 1.6506 H 1 UNK 0.0654 22 H8 -3.9977 -1.1632 -2.3586 H 1 UNK 0.0657 23 H9 -0.9698 -3.4725 0.6949 H 1 UNK 0.0820 24 H10 0.0873 -2.5345 1.7401 H 1 UNK 0.0820 25 H11 0.9278 -3.2921 -0.9229 H 1 UNK 0.2011 26 H12 1.8521 -2.8872 0.4090 H 1 UNK 0.2011 27 H13 0.2449 -5.3089 0.1205 H 1 UNK 0.0777 28 H14 1.2074 -4.8808 1.5146 H 1 UNK 0.0777 29 H15 1.9844 -5.2143 -0.0145 H 1 UNK 0.0777 @BOND 1 2 1 1 2 4 5 1 3 4 3 1 4 10 5 ar 5 10 9 ar 6 5 6 ar 7 1 9 1 8 9 8 ar 9 3 6 1 10 3 11 1 11 12 13 1 12 12 11 1 13 6 7 ar 14 8 7 ar 15 2 14 1 16 2 15 1 17 2 16 1 18 3 17 1 19 4 18 1 20 4 19 1 21 7 20 1 22 8 21 1 23 10 22 1 24 11 23 1 25 11 24 1 26 12 25 1 27 12 26 1 28 13 27 1 29 13 28 1 30 13 29 1 @MOLECULE FDBF04128 27 28 0 0 0 SMALL GASTEIGER @ATOM 1 O -5.0530 -0.0180 1.8870 O.3 1 UNK -0.4914 2 C -4.5510 0.1390 3.2130 C.3 1 UNK 0.0790 3 O1 -5.8920 -0.3650 -0.7370 O.3 1 UNK -0.4914 4 C1 -6.2490 -0.5650 -2.1030 C.3 1 UNK 0.0790 5 C2 -0.5720 -1.4980 0.0110 C.3 1 UNK -0.0143 6 C3 -1.0440 -1.6930 -1.4690 C.3 1 UNK -0.0207 7 C4 -2.4000 -1.2640 -0.9910 C.ar 1 UNK -0.0397 8 C5 -1.9850 -1.0920 0.3070 C.ar 1 UNK -0.0374 9 C6 -2.8420 -0.6770 1.2990 C.ar 1 UNK -0.0126 10 C7 -4.1690 -0.4320 0.9360 C.ar 1 UNK 0.1618 11 C8 -4.5940 -0.6080 -0.3960 C.ar 1 UNK 0.1618 12 C9 -3.6980 -1.0310 -1.3800 C.ar 1 UNK -0.0128 13 C10 -0.1590 -2.7750 0.7270 C.3 1 UNK -0.0581 14 H -5.3406 0.4656 3.8570 H 1 UNK 0.0660 15 H1 -3.7664 0.8665 3.2135 H 1 UNK 0.0660 16 H2 -4.1695 -0.7973 3.5631 H 1 UNK 0.0660 17 H3 -7.2868 -0.3416 -2.2368 H 1 UNK 0.0660 18 H4 -6.0656 -1.5837 -2.3741 H 1 UNK 0.0660 19 H5 -5.6624 0.0802 -2.7231 H 1 UNK 0.0660 20 H6 0.2766 -0.8928 0.2530 H 1 UNK 0.0349 21 H7 -0.5871 -1.0348 -2.1782 H 1 UNK 0.0319 22 H8 -0.8879 -2.6063 -2.0043 H 1 UNK 0.0319 23 H9 -2.5187 -0.5517 2.2710 H 1 UNK 0.0658 24 H10 -3.9977 -1.1632 -2.3586 H 1 UNK 0.0658 25 H11 -0.9142 -3.5206 0.5905 H 1 UNK 0.0236 26 H12 -0.0394 -2.5756 1.7714 H 1 UNK 0.0236 27 H13 0.7670 -3.1270 0.3227 H 1 UNK 0.0236 @BOND 1 4 3 1 2 6 7 1 3 6 5 1 4 12 7 ar 5 12 11 ar 6 7 8 ar 7 3 11 1 8 11 10 ar 9 5 8 1 10 5 13 1 11 8 9 ar 12 10 9 ar 13 10 1 1 14 1 2 1 15 2 14 1 16 2 15 1 17 2 16 1 18 4 17 1 19 4 18 1 20 4 19 1 21 5 20 1 22 6 21 1 23 6 22 1 24 9 23 1 25 12 24 1 26 13 25 1 27 13 26 1 28 13 27 1 @MOLECULE FDBF04129 34 35 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.6600 -2.1590 -0.1970 C.3 1 UNK 0.0032 2 O 4.1330 -0.6400 2.1470 O.2 1 UNK -0.2753 3 C1 4.2310 -0.0710 1.0580 C.2 1 UNK 0.2197 4 N 4.5050 -0.7120 -0.1470 N.am 1 UNK -0.3040 5 C2 4.5300 0.0070 -1.4180 C.3 1 UNK 0.0184 6 C3 3.1280 0.4250 -1.8520 C.3 1 UNK -0.0114 7 C4 2.3670 1.4020 -0.9780 C.ar 1 UNK -0.0386 8 C5 2.7630 1.8410 0.3020 C.ar 1 UNK -0.0317 9 C6 4.0540 1.4290 0.9660 C.3 1 UNK 0.0497 10 C7 1.9380 2.7480 0.9970 C.ar 1 UNK -0.0124 11 C8 0.7370 3.2030 0.4540 C.ar 1 UNK 0.1618 12 C9 0.3390 2.7620 -0.7990 C.ar 1 UNK 0.1618 13 C10 1.1450 1.8710 -1.5060 C.ar 1 UNK -0.0128 14 O1 -0.0320 4.0770 1.1610 O.3 1 UNK -0.4914 15 C11 -1.0120 3.5190 2.0350 C.3 1 UNK 0.0790 16 O2 -0.8320 3.1890 -1.3490 O.3 1 UNK -0.4914 17 C12 -1.1640 2.6850 -2.6410 C.3 1 UNK 0.0790 18 H 4.8651 -2.4612 -1.2027 H 1 UNK 0.0428 19 H1 3.7578 -2.6262 0.1388 H 1 UNK 0.0428 20 H2 5.4709 -2.4529 0.4362 H 1 UNK 0.0428 21 H3 5.1360 0.8822 -1.3104 H 1 UNK 0.0467 22 H4 4.9320 -0.6454 -2.1648 H 1 UNK 0.0467 23 H5 2.5385 -0.4654 -1.9194 H 1 UNK 0.0328 24 H6 3.2822 0.9551 -2.7686 H 1 UNK 0.0328 25 H7 4.0701 1.8337 1.9564 H 1 UNK 0.0407 26 H8 4.8535 1.8048 0.3622 H 1 UNK 0.0407 27 H9 2.2293 3.0829 1.9287 H 1 UNK 0.0658 28 H10 0.8410 1.5467 -2.4374 H 1 UNK 0.0658 29 H11 -1.5427 4.3079 2.5259 H 1 UNK 0.0660 30 H12 -0.5294 2.9048 2.7663 H 1 UNK 0.0660 31 H13 -1.6989 2.9258 1.4683 H 1 UNK 0.0660 32 H14 -2.1008 3.0963 -2.9544 H 1 UNK 0.0660 33 H15 -1.2388 1.6184 -2.5994 H 1 UNK 0.0660 34 H16 -0.4016 2.9621 -3.3387 H 1 UNK 0.0660 @BOND 1 17 16 1 2 6 5 1 3 6 7 1 4 13 7 ar 5 13 12 ar 6 5 4 1 7 16 12 1 8 7 8 ar 9 12 11 ar 10 1 4 1 11 4 3 am 12 8 9 1 13 8 10 ar 14 11 10 ar 15 11 14 1 16 9 3 1 17 3 2 2 18 14 15 1 19 1 18 1 20 1 19 1 21 1 20 1 22 5 21 1 23 5 22 1 24 6 23 1 25 6 24 1 26 9 25 1 27 9 26 1 28 10 27 1 29 13 28 1 30 15 29 1 31 15 30 1 32 15 31 1 33 17 32 1 34 17 33 1 35 17 34 1 @MOLECULE FDBF04130 33 34 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.6600 -2.1590 -0.1970 C.3 1 UNK 0.0118 2 O 4.1330 -0.6400 2.1470 O.2 1 UNK -0.2752 3 C1 4.2310 -0.0710 1.0580 C.2 1 UNK 0.2199 4 N 4.5050 -0.7120 -0.1470 N.am 1 UNK -0.3012 5 C2 4.5300 0.0070 -1.4180 C.3 1 UNK 0.0186 6 C3 3.1280 0.4250 -1.8520 C.3 1 UNK -0.0114 7 C4 2.3670 1.4020 -0.9780 C.ar 1 UNK -0.0388 8 C5 2.7630 1.8410 0.3020 C.ar 1 UNK -0.0352 9 C6 4.0540 1.4290 0.9660 C.3 1 UNK 0.0496 10 C7 1.9380 2.7480 0.9970 C.ar 1 UNK -0.0544 11 C8 0.7370 3.2030 0.4540 C.ar 1 UNK -0.0197 12 C9 0.3390 2.7620 -0.7990 C.ar 1 UNK 0.1204 13 C10 1.1450 1.8710 -1.5060 C.ar 1 UNK -0.0165 14 C11 3.3570 -2.8760 -0.5440 C.3 1 UNK -0.0493 15 O1 -0.8320 3.1890 -1.3490 O.3 1 UNK -0.4951 16 C12 -1.1640 2.6850 -2.6410 C.3 1 UNK 0.0788 17 H 5.3922 -2.4001 -0.9390 H 1 UNK 0.0462 18 H1 4.9621 -2.4870 0.7756 H 1 UNK 0.0462 19 H2 5.1360 0.8822 -1.3104 H 1 UNK 0.0468 20 H3 4.9320 -0.6454 -2.1648 H 1 UNK 0.0468 21 H4 2.5385 -0.4654 -1.9194 H 1 UNK 0.0328 22 H5 3.2822 0.9551 -2.7686 H 1 UNK 0.0328 23 H6 4.0701 1.8337 1.9564 H 1 UNK 0.0407 24 H7 4.8535 1.8048 0.3622 H 1 UNK 0.0407 25 H8 2.2293 3.0829 1.9287 H 1 UNK 0.0622 26 H9 0.1471 3.8649 0.9822 H 1 UNK 0.0654 27 H10 0.8410 1.5467 -2.4374 H 1 UNK 0.0657 28 H11 3.0279 -2.5680 -1.5144 H 1 UNK 0.0245 29 H12 2.6099 -2.6289 0.1810 H 1 UNK 0.0245 30 H13 3.5202 -3.9335 -0.5417 H 1 UNK 0.0245 31 H14 -2.1008 3.0963 -2.9544 H 1 UNK 0.0660 32 H15 -1.2388 1.6184 -2.5994 H 1 UNK 0.0660 33 H16 -0.4016 2.9621 -3.3387 H 1 UNK 0.0660 @BOND 1 16 15 1 2 6 5 1 3 6 7 1 4 13 7 ar 5 13 12 ar 6 5 4 1 7 15 12 1 8 7 8 ar 9 12 11 ar 10 14 1 1 11 1 4 1 12 4 3 am 13 8 9 1 14 8 10 ar 15 11 10 ar 16 9 3 1 17 3 2 2 18 1 17 1 19 1 18 1 20 5 19 1 21 5 20 1 22 6 21 1 23 6 22 1 24 9 23 1 25 9 24 1 26 10 25 1 27 11 26 1 28 13 27 1 29 14 28 1 30 14 29 1 31 14 30 1 32 16 31 1 33 16 32 1 34 16 33 1 @MOLECULE FDBF04131 33 34 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.6600 -2.1590 -0.1970 C.3 1 UNK 0.0118 2 O 4.1330 -0.6400 2.1470 O.2 1 UNK -0.2752 3 C1 4.2310 -0.0710 1.0580 C.2 1 UNK 0.2199 4 N 4.5050 -0.7120 -0.1470 N.am 1 UNK -0.3012 5 C2 4.5300 0.0070 -1.4180 C.3 1 UNK 0.0186 6 C3 3.1280 0.4250 -1.8520 C.3 1 UNK -0.0115 7 C4 2.3670 1.4020 -0.9780 C.ar 1 UNK -0.0420 8 C5 2.7630 1.8410 0.3020 C.ar 1 UNK -0.0319 9 C6 4.0540 1.4290 0.9660 C.3 1 UNK 0.0497 10 C7 1.9380 2.7480 0.9970 C.ar 1 UNK -0.0161 11 C8 0.7370 3.2030 0.4540 C.ar 1 UNK 0.1204 12 C9 0.3390 2.7620 -0.7990 C.ar 1 UNK -0.0197 13 C10 1.1450 1.8710 -1.5060 C.ar 1 UNK -0.0548 14 C11 3.3570 -2.8760 -0.5440 C.3 1 UNK -0.0493 15 O1 -0.0320 4.0770 1.1610 O.3 1 UNK -0.4951 16 C12 -1.0120 3.5190 2.0350 C.3 1 UNK 0.0788 17 H 5.3922 -2.4001 -0.9390 H 1 UNK 0.0462 18 H1 4.9621 -2.4870 0.7756 H 1 UNK 0.0462 19 H2 5.1360 0.8822 -1.3104 H 1 UNK 0.0468 20 H3 4.9320 -0.6454 -2.1648 H 1 UNK 0.0468 21 H4 2.5385 -0.4654 -1.9194 H 1 UNK 0.0328 22 H5 3.2822 0.9551 -2.7686 H 1 UNK 0.0328 23 H6 4.0701 1.8337 1.9564 H 1 UNK 0.0407 24 H7 4.8535 1.8048 0.3622 H 1 UNK 0.0407 25 H8 2.2293 3.0829 1.9287 H 1 UNK 0.0657 26 H9 -0.5500 3.0919 -1.2063 H 1 UNK 0.0654 27 H10 0.8410 1.5467 -2.4374 H 1 UNK 0.0622 28 H11 3.0279 -2.5680 -1.5144 H 1 UNK 0.0245 29 H12 2.6099 -2.6289 0.1810 H 1 UNK 0.0245 30 H13 3.5202 -3.9335 -0.5417 H 1 UNK 0.0245 31 H14 -1.5427 4.3079 2.5259 H 1 UNK 0.0660 32 H15 -0.5294 2.9048 2.7663 H 1 UNK 0.0660 33 H16 -1.6989 2.9258 1.4683 H 1 UNK 0.0660 @BOND 1 6 5 1 2 6 7 1 3 13 7 ar 4 13 12 ar 5 5 4 1 6 7 8 ar 7 12 11 ar 8 14 1 1 9 1 4 1 10 4 3 am 11 8 9 1 12 8 10 ar 13 11 10 ar 14 11 15 1 15 9 3 1 16 3 2 2 17 15 16 1 18 1 17 1 19 1 18 1 20 5 19 1 21 5 20 1 22 6 21 1 23 6 22 1 24 9 23 1 25 9 24 1 26 10 25 1 27 12 26 1 28 13 27 1 29 14 28 1 30 14 29 1 31 14 30 1 32 16 31 1 33 16 32 1 34 16 33 1 @MOLECULE FDBF04132 32 33 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.2270 -2.6570 0.4650 C.3 1 UNK -0.0433 2 O -5.8920 -0.3650 -0.7370 O.3 1 UNK -0.4951 3 C1 -6.2490 -0.5650 -2.1030 C.3 1 UNK 0.0788 4 C2 -0.5720 -1.4980 0.0110 C.3 1 UNK 0.0285 5 C3 -1.0440 -1.6930 -1.4690 C.3 1 UNK -0.0156 6 C4 -2.4000 -1.2640 -0.9910 C.ar 1 UNK -0.0395 7 C5 -1.9850 -1.0920 0.3070 C.ar 1 UNK -0.0355 8 C6 -2.8420 -0.6770 1.2990 C.ar 1 UNK -0.0544 9 C7 -4.1690 -0.4320 0.9360 C.ar 1 UNK -0.0197 10 C8 -4.5940 -0.6080 -0.3960 C.ar 1 UNK 0.1204 11 C9 -3.6980 -1.0310 -1.3800 C.ar 1 UNK -0.0165 12 C10 -0.1590 -2.7750 0.7270 C.3 1 UNK -0.0251 13 N 1.0150 -3.3750 0.0900 N.4 1 UNK 0.2313 14 C11 1.1200 -4.7900 0.4520 C.3 1 UNK -0.0433 15 H 3.0717 -3.1105 -0.0102 H 1 UNK 0.0777 16 H1 2.3511 -2.6970 1.5270 H 1 UNK 0.0777 17 H2 2.1478 -1.6364 0.1534 H 1 UNK 0.0777 18 H3 -7.2868 -0.3416 -2.2368 H 1 UNK 0.0660 19 H4 -6.0656 -1.5837 -2.3741 H 1 UNK 0.0660 20 H5 -5.6624 0.0802 -2.7231 H 1 UNK 0.0660 21 H6 0.2766 -0.8928 0.2530 H 1 UNK 0.0404 22 H7 -0.5871 -1.0348 -2.1782 H 1 UNK 0.0321 23 H8 -0.8879 -2.6063 -2.0043 H 1 UNK 0.0321 24 H9 -2.5187 -0.5517 2.2710 H 1 UNK 0.0622 25 H10 -4.8446 -0.1190 1.6506 H 1 UNK 0.0654 26 H11 -3.9977 -1.1632 -2.3586 H 1 UNK 0.0657 27 H12 -0.9698 -3.4725 0.6949 H 1 UNK 0.0820 28 H13 0.0873 -2.5345 1.7401 H 1 UNK 0.0820 29 H14 0.9059 -3.3061 -0.9218 H 1 UNK 0.2028 30 H15 1.2352 -4.8794 1.5120 H 1 UNK 0.0777 31 H16 1.9687 -5.2211 -0.0366 H 1 UNK 0.0777 32 H17 0.2328 -5.3035 0.1451 H 1 UNK 0.0777 @BOND 1 3 2 1 2 5 6 1 3 5 4 1 4 11 6 ar 5 11 10 ar 6 6 7 ar 7 2 10 1 8 10 9 ar 9 4 7 1 10 4 12 1 11 13 14 1 12 13 1 1 13 13 12 1 14 7 8 ar 15 9 8 ar 16 1 15 1 17 1 16 1 18 1 17 1 19 3 18 1 20 3 19 1 21 3 20 1 22 4 21 1 23 5 22 1 24 5 23 1 25 8 24 1 26 9 25 1 27 11 26 1 28 12 27 1 29 12 28 1 30 13 29 1 31 14 30 1 32 14 31 1 33 14 32 1 @MOLECULE FDBF04133 37 38 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.6600 -2.1590 -0.1970 C.3 1 UNK 0.0118 2 C1 3.3570 -2.8760 -0.5440 C.3 1 UNK -0.0493 3 O 4.1330 -0.6400 2.1470 O.2 1 UNK -0.2752 4 C2 4.2310 -0.0710 1.0580 C.2 1 UNK 0.2199 5 N 4.5050 -0.7120 -0.1470 N.am 1 UNK -0.3012 6 C3 4.5300 0.0070 -1.4180 C.3 1 UNK 0.0186 7 C4 3.1280 0.4250 -1.8520 C.3 1 UNK -0.0114 8 C5 2.3670 1.4020 -0.9780 C.ar 1 UNK -0.0386 9 C6 2.7630 1.8410 0.3020 C.ar 1 UNK -0.0317 10 C7 4.0540 1.4290 0.9660 C.3 1 UNK 0.0497 11 C8 1.9380 2.7480 0.9970 C.ar 1 UNK -0.0124 12 C9 0.7370 3.2030 0.4540 C.ar 1 UNK 0.1618 13 C10 0.3390 2.7620 -0.7990 C.ar 1 UNK 0.1618 14 C11 1.1450 1.8710 -1.5060 C.ar 1 UNK -0.0128 15 O1 -0.8320 3.1890 -1.3490 O.3 1 UNK -0.4914 16 C12 -1.1640 2.6850 -2.6410 C.3 1 UNK 0.0790 17 O2 -0.0320 4.0770 1.1610 O.3 1 UNK -0.4914 18 C13 -1.0120 3.5190 2.0350 C.3 1 UNK 0.0790 19 H 5.3922 -2.4001 -0.9390 H 1 UNK 0.0462 20 H1 4.9621 -2.4870 0.7756 H 1 UNK 0.0462 21 H2 3.0279 -2.5680 -1.5144 H 1 UNK 0.0245 22 H3 2.6099 -2.6289 0.1810 H 1 UNK 0.0245 23 H4 3.5202 -3.9335 -0.5417 H 1 UNK 0.0245 24 H5 5.1360 0.8822 -1.3104 H 1 UNK 0.0468 25 H6 4.9320 -0.6454 -2.1648 H 1 UNK 0.0468 26 H7 2.5385 -0.4654 -1.9194 H 1 UNK 0.0328 27 H8 3.2822 0.9551 -2.7686 H 1 UNK 0.0328 28 H9 4.0701 1.8337 1.9564 H 1 UNK 0.0407 29 H10 4.8535 1.8048 0.3622 H 1 UNK 0.0407 30 H11 2.2293 3.0829 1.9287 H 1 UNK 0.0658 31 H12 0.8410 1.5467 -2.4374 H 1 UNK 0.0658 32 H13 -2.1008 3.0963 -2.9544 H 1 UNK 0.0660 33 H14 -1.2388 1.6184 -2.5994 H 1 UNK 0.0660 34 H15 -0.4016 2.9621 -3.3387 H 1 UNK 0.0660 35 H16 -1.5427 4.3079 2.5259 H 1 UNK 0.0660 36 H17 -0.5294 2.9048 2.7663 H 1 UNK 0.0660 37 H18 -1.6989 2.9258 1.4683 H 1 UNK 0.0660 @BOND 1 16 15 1 2 7 6 1 3 7 8 1 4 14 8 ar 5 14 13 ar 6 6 5 1 7 15 13 1 8 8 9 ar 9 13 12 ar 10 2 1 1 11 1 5 1 12 5 4 am 13 9 10 1 14 9 11 ar 15 12 11 ar 16 12 17 1 17 10 4 1 18 4 3 2 19 17 18 1 20 1 19 1 21 1 20 1 22 2 21 1 23 2 22 1 24 2 23 1 25 6 24 1 26 6 25 1 27 7 26 1 28 7 27 1 29 10 28 1 30 10 29 1 31 11 30 1 32 14 31 1 33 16 32 1 34 16 33 1 35 16 34 1 36 18 35 1 37 18 36 1 38 18 37 1 @MOLECULE FDBF04134 36 37 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.6600 -2.1590 -0.1970 C.3 1 UNK 0.0144 2 C1 2.2270 -2.6570 0.4650 C.3 1 UNK -0.0639 3 C2 3.3570 -2.8760 -0.5440 C.3 1 UNK -0.0400 4 O 4.1330 -0.6400 2.1470 O.2 1 UNK -0.2752 5 C3 4.2310 -0.0710 1.0580 C.2 1 UNK 0.2199 6 N 4.5050 -0.7120 -0.1470 N.am 1 UNK -0.3009 7 C4 4.5300 0.0070 -1.4180 C.3 1 UNK 0.0187 8 C5 3.1280 0.4250 -1.8520 C.3 1 UNK -0.0114 9 C6 2.3670 1.4020 -0.9780 C.ar 1 UNK -0.0388 10 C7 2.7630 1.8410 0.3020 C.ar 1 UNK -0.0352 11 C8 4.0540 1.4290 0.9660 C.3 1 UNK 0.0496 12 C9 1.9380 2.7480 0.9970 C.ar 1 UNK -0.0544 13 C10 0.7370 3.2030 0.4540 C.ar 1 UNK -0.0197 14 C11 0.3390 2.7620 -0.7990 C.ar 1 UNK 0.1204 15 C12 1.1450 1.8710 -1.5060 C.ar 1 UNK -0.0165 16 O1 -0.8320 3.1890 -1.3490 O.3 1 UNK -0.4951 17 C13 -1.1640 2.6850 -2.6410 C.3 1 UNK 0.0788 18 H 5.3922 -2.4001 -0.9390 H 1 UNK 0.0464 19 H1 4.9621 -2.4870 0.7756 H 1 UNK 0.0464 20 H2 1.3563 -3.1914 0.1469 H 1 UNK 0.0230 21 H3 2.0017 -1.6128 0.5271 H 1 UNK 0.0230 22 H4 2.5331 -3.0136 1.4263 H 1 UNK 0.0230 23 H5 3.5571 -3.9256 -0.5998 H 1 UNK 0.0278 24 H6 3.0206 -2.4657 -1.4732 H 1 UNK 0.0278 25 H7 5.1360 0.8822 -1.3104 H 1 UNK 0.0468 26 H8 4.9320 -0.6454 -2.1648 H 1 UNK 0.0468 27 H9 2.5385 -0.4654 -1.9194 H 1 UNK 0.0328 28 H10 3.2822 0.9551 -2.7686 H 1 UNK 0.0328 29 H11 4.0701 1.8337 1.9564 H 1 UNK 0.0407 30 H12 4.8535 1.8048 0.3622 H 1 UNK 0.0407 31 H13 2.2293 3.0829 1.9287 H 1 UNK 0.0622 32 H14 0.1471 3.8649 0.9822 H 1 UNK 0.0654 33 H15 0.8410 1.5467 -2.4374 H 1 UNK 0.0657 34 H16 -2.1008 3.0963 -2.9544 H 1 UNK 0.0660 35 H17 -1.2388 1.6184 -2.5994 H 1 UNK 0.0660 36 H18 -0.4016 2.9621 -3.3387 H 1 UNK 0.0660 @BOND 1 17 16 1 2 8 7 1 3 8 9 1 4 15 9 ar 5 15 14 ar 6 7 6 1 7 16 14 1 8 9 10 ar 9 14 13 ar 10 3 1 1 11 3 2 1 12 1 6 1 13 6 5 am 14 10 11 1 15 10 12 ar 16 13 12 ar 17 11 5 1 18 5 4 2 19 1 18 1 20 1 19 1 21 2 20 1 22 2 21 1 23 2 22 1 24 3 23 1 25 3 24 1 26 7 25 1 27 7 26 1 28 8 27 1 29 8 28 1 30 11 29 1 31 11 30 1 32 12 31 1 33 13 32 1 34 15 33 1 35 17 34 1 36 17 35 1 37 17 36 1 @MOLECULE FDBF04135 36 37 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.6600 -2.1590 -0.1970 C.3 1 UNK 0.0144 2 C1 2.2270 -2.6570 0.4650 C.3 1 UNK -0.0639 3 C2 3.3570 -2.8760 -0.5440 C.3 1 UNK -0.0400 4 O 4.1330 -0.6400 2.1470 O.2 1 UNK -0.2752 5 C3 4.2310 -0.0710 1.0580 C.2 1 UNK 0.2199 6 N 4.5050 -0.7120 -0.1470 N.am 1 UNK -0.3009 7 C4 4.5300 0.0070 -1.4180 C.3 1 UNK 0.0187 8 C5 3.1280 0.4250 -1.8520 C.3 1 UNK -0.0115 9 C6 2.3670 1.4020 -0.9780 C.ar 1 UNK -0.0420 10 C7 2.7630 1.8410 0.3020 C.ar 1 UNK -0.0319 11 C8 4.0540 1.4290 0.9660 C.3 1 UNK 0.0497 12 C9 1.9380 2.7480 0.9970 C.ar 1 UNK -0.0161 13 C10 0.7370 3.2030 0.4540 C.ar 1 UNK 0.1204 14 C11 0.3390 2.7620 -0.7990 C.ar 1 UNK -0.0197 15 C12 1.1450 1.8710 -1.5060 C.ar 1 UNK -0.0548 16 O1 -0.0320 4.0770 1.1610 O.3 1 UNK -0.4951 17 C13 -1.0120 3.5190 2.0350 C.3 1 UNK 0.0788 18 H 5.3922 -2.4001 -0.9390 H 1 UNK 0.0464 19 H1 4.9621 -2.4870 0.7756 H 1 UNK 0.0464 20 H2 1.3563 -3.1914 0.1469 H 1 UNK 0.0230 21 H3 2.0017 -1.6128 0.5271 H 1 UNK 0.0230 22 H4 2.5331 -3.0136 1.4263 H 1 UNK 0.0230 23 H5 3.5571 -3.9256 -0.5998 H 1 UNK 0.0278 24 H6 3.0206 -2.4657 -1.4732 H 1 UNK 0.0278 25 H7 5.1360 0.8822 -1.3104 H 1 UNK 0.0468 26 H8 4.9320 -0.6454 -2.1648 H 1 UNK 0.0468 27 H9 2.5385 -0.4654 -1.9194 H 1 UNK 0.0328 28 H10 3.2822 0.9551 -2.7686 H 1 UNK 0.0328 29 H11 4.0701 1.8337 1.9564 H 1 UNK 0.0407 30 H12 4.8535 1.8048 0.3622 H 1 UNK 0.0407 31 H13 2.2293 3.0829 1.9287 H 1 UNK 0.0657 32 H14 -0.5500 3.0919 -1.2063 H 1 UNK 0.0654 33 H15 0.8410 1.5467 -2.4374 H 1 UNK 0.0622 34 H16 -1.5427 4.3079 2.5259 H 1 UNK 0.0660 35 H17 -0.5294 2.9048 2.7663 H 1 UNK 0.0660 36 H18 -1.6989 2.9258 1.4683 H 1 UNK 0.0660 @BOND 1 8 7 1 2 8 9 1 3 15 9 ar 4 15 14 ar 5 7 6 1 6 9 10 ar 7 14 13 ar 8 3 1 1 9 3 2 1 10 1 6 1 11 6 5 am 12 10 11 1 13 10 12 ar 14 13 12 ar 15 13 16 1 16 11 5 1 17 5 4 2 18 16 17 1 19 1 18 1 20 1 19 1 21 2 20 1 22 2 21 1 23 2 22 1 24 3 23 1 25 3 24 1 26 7 25 1 27 7 26 1 28 8 27 1 29 8 28 1 30 11 29 1 31 11 30 1 32 12 31 1 33 14 32 1 34 15 33 1 35 17 34 1 36 17 35 1 37 17 36 1 @MOLECULE FDBF04136 31 32 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.2270 -2.6570 0.4650 C.3 1 UNK -0.0350 2 C1 3.3570 -2.8760 -0.5440 C.3 1 UNK -0.0245 3 C2 -0.5720 -1.4980 0.0110 C.3 1 UNK 0.0285 4 C3 -1.0440 -1.6930 -1.4690 C.3 1 UNK -0.0157 5 C4 -2.4000 -1.2640 -0.9910 C.ar 1 UNK -0.0430 6 C5 -1.9850 -1.0920 0.3070 C.ar 1 UNK -0.0357 7 C6 -2.8420 -0.6770 1.2990 C.ar 1 UNK -0.0579 8 C7 -4.1690 -0.4320 0.9360 C.ar 1 UNK -0.0615 9 C8 -4.5940 -0.6080 -0.3960 C.ar 1 UNK -0.0615 10 C9 -3.6980 -1.0310 -1.3800 C.ar 1 UNK -0.0583 11 C10 -0.1590 -2.7750 0.7270 C.3 1 UNK -0.0249 12 N 1.0150 -3.3750 0.0900 N.4 1 UNK 0.2333 13 C11 1.1200 -4.7900 0.4520 C.3 1 UNK -0.0431 14 H 2.0073 -1.6111 0.5163 H 1 UNK 0.0812 15 H1 2.5530 -3.0303 1.4133 H 1 UNK 0.0812 16 H2 3.0548 -2.5099 -1.5029 H 1 UNK 0.0281 17 H3 3.5752 -3.9212 -0.6138 H 1 UNK 0.0281 18 H4 4.2309 -2.3500 -0.2206 H 1 UNK 0.0281 19 H5 0.2766 -0.8928 0.2530 H 1 UNK 0.0404 20 H6 -0.5871 -1.0348 -2.1782 H 1 UNK 0.0321 21 H7 -0.8879 -2.6063 -2.0043 H 1 UNK 0.0321 22 H8 -2.5187 -0.5517 2.2710 H 1 UNK 0.0620 23 H9 -4.8446 -0.1190 1.6506 H 1 UNK 0.0618 24 H10 -5.5777 -0.4223 -0.6469 H 1 UNK 0.0618 25 H11 -3.9977 -1.1632 -2.3586 H 1 UNK 0.0620 26 H12 -0.9698 -3.4725 0.6949 H 1 UNK 0.0820 27 H13 0.0873 -2.5345 1.7401 H 1 UNK 0.0820 28 H14 0.9059 -3.3061 -0.9218 H 1 UNK 0.2031 29 H15 1.2352 -4.8794 1.5120 H 1 UNK 0.0777 30 H16 1.9687 -5.2211 -0.0366 H 1 UNK 0.0777 31 H17 0.2328 -5.3035 0.1451 H 1 UNK 0.0777 @BOND 1 4 5 1 2 4 3 1 3 10 5 ar 4 10 9 ar 5 5 6 ar 6 2 1 1 7 9 8 ar 8 3 6 1 9 3 11 1 10 12 13 1 11 12 1 1 12 12 11 1 13 6 7 ar 14 8 7 ar 15 1 14 1 16 1 15 1 17 2 16 1 18 2 17 1 19 2 18 1 20 3 19 1 21 4 20 1 22 4 21 1 23 7 22 1 24 8 23 1 25 9 24 1 26 10 25 1 27 11 26 1 28 11 27 1 29 12 28 1 30 13 29 1 31 13 30 1 32 13 31 1 @MOLECULE FDBF04137 32 33 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.2270 -2.6570 0.4650 C.3 1 UNK -0.0433 2 O -5.0530 -0.0180 1.8870 O.3 1 UNK -0.4951 3 C1 -4.5510 0.1390 3.2130 C.3 1 UNK 0.0788 4 C2 -0.5720 -1.4980 0.0110 C.3 1 UNK 0.0286 5 C3 -1.0440 -1.6930 -1.4690 C.3 1 UNK -0.0157 6 C4 -2.4000 -1.2640 -0.9910 C.ar 1 UNK -0.0427 7 C5 -1.9850 -1.0920 0.3070 C.ar 1 UNK -0.0323 8 C6 -2.8420 -0.6770 1.2990 C.ar 1 UNK -0.0161 9 C7 -4.1690 -0.4320 0.9360 C.ar 1 UNK 0.1204 10 C8 -4.5940 -0.6080 -0.3960 C.ar 1 UNK -0.0197 11 C9 -3.6980 -1.0310 -1.3800 C.ar 1 UNK -0.0548 12 C10 -0.1590 -2.7750 0.7270 C.3 1 UNK -0.0251 13 N 1.0150 -3.3750 0.0900 N.4 1 UNK 0.2313 14 C11 1.1200 -4.7900 0.4520 C.3 1 UNK -0.0433 15 H 3.0717 -3.1105 -0.0102 H 1 UNK 0.0777 16 H1 2.3511 -2.6970 1.5270 H 1 UNK 0.0777 17 H2 2.1478 -1.6364 0.1534 H 1 UNK 0.0777 18 H3 -5.3406 0.4656 3.8570 H 1 UNK 0.0660 19 H4 -3.7664 0.8665 3.2135 H 1 UNK 0.0660 20 H5 -4.1695 -0.7973 3.5631 H 1 UNK 0.0660 21 H6 0.2766 -0.8928 0.2530 H 1 UNK 0.0404 22 H7 -0.5871 -1.0348 -2.1782 H 1 UNK 0.0321 23 H8 -0.8879 -2.6063 -2.0043 H 1 UNK 0.0321 24 H9 -2.5187 -0.5517 2.2710 H 1 UNK 0.0657 25 H10 -5.5777 -0.4223 -0.6469 H 1 UNK 0.0654 26 H11 -3.9977 -1.1632 -2.3586 H 1 UNK 0.0622 27 H12 -0.9698 -3.4725 0.6949 H 1 UNK 0.0820 28 H13 0.0873 -2.5345 1.7401 H 1 UNK 0.0820 29 H14 0.9059 -3.3061 -0.9218 H 1 UNK 0.2028 30 H15 1.2352 -4.8794 1.5120 H 1 UNK 0.0777 31 H16 1.9687 -5.2211 -0.0366 H 1 UNK 0.0777 32 H17 0.2328 -5.3035 0.1451 H 1 UNK 0.0777 @BOND 1 5 6 1 2 5 4 1 3 11 6 ar 4 11 10 ar 5 6 7 ar 6 10 9 ar 7 4 7 1 8 4 12 1 9 13 14 1 10 13 1 1 11 13 12 1 12 7 8 ar 13 9 8 ar 14 9 2 1 15 2 3 1 16 1 15 1 17 1 16 1 18 1 17 1 19 3 18 1 20 3 19 1 21 3 20 1 22 4 21 1 23 5 22 1 24 5 23 1 25 8 24 1 26 10 25 1 27 11 26 1 28 12 27 1 29 12 28 1 30 13 29 1 31 14 30 1 32 14 31 1 33 14 32 1 @MOLECULE FDBF04138 23 24 0 0 0 SMALL GASTEIGER @ATOM 1 O 4.1330 -0.6400 2.1470 O.2 1 UNK -0.2755 2 C 4.2310 -0.0710 1.0580 C.2 1 UNK 0.2174 3 N 4.5050 -0.7120 -0.1470 N.am 1 UNK -0.3147 4 C1 4.5300 0.0070 -1.4180 C.3 1 UNK 0.0156 5 C2 3.1280 0.4250 -1.8520 C.3 1 UNK -0.0118 6 C3 2.3670 1.4020 -0.9780 C.ar 1 UNK -0.0423 7 C4 2.7630 1.8410 0.3020 C.ar 1 UNK -0.0354 8 C5 4.0540 1.4290 0.9660 C.3 1 UNK 0.0493 9 C6 1.9380 2.7480 0.9970 C.ar 1 UNK -0.0579 10 C7 0.7370 3.2030 0.4540 C.ar 1 UNK -0.0615 11 C8 0.3390 2.7620 -0.7990 C.ar 1 UNK -0.0615 12 C9 1.1450 1.8710 -1.5060 C.ar 1 UNK -0.0583 13 H 4.6875 -1.6794 -0.1423 H 1 UNK 0.1487 14 H1 4.9513 -0.6285 -2.1687 H 1 UNK 0.0465 15 H2 5.1198 0.8908 -1.2921 H 1 UNK 0.0465 16 H3 2.5385 -0.4654 -1.9194 H 1 UNK 0.0328 17 H4 3.2822 0.9551 -2.7686 H 1 UNK 0.0328 18 H5 4.8691 1.8327 0.4024 H 1 UNK 0.0407 19 H6 4.0283 1.8058 1.9671 H 1 UNK 0.0407 20 H7 2.2293 3.0829 1.9287 H 1 UNK 0.0620 21 H8 0.1471 3.8649 0.9822 H 1 UNK 0.0618 22 H9 -0.5500 3.0919 -1.2063 H 1 UNK 0.0618 23 H10 0.8410 1.5467 -2.4374 H 1 UNK 0.0620 @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 7 ar 8 6 12 ar 9 7 8 1 10 7 9 ar 11 9 10 ar 12 10 11 ar 13 11 12 ar 14 3 13 1 15 4 14 1 16 4 15 1 17 5 16 1 18 5 17 1 19 8 18 1 20 8 19 1 21 9 20 1 22 10 21 1 23 11 22 1 24 12 23 1 @MOLECULE FDBF04139 16 17 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.5720 -1.4980 0.0110 C.3 1 UNK -0.0234 2 C1 -1.0440 -1.6930 -1.4690 C.3 1 UNK -0.0234 3 C2 -2.4000 -1.2640 -0.9910 C.ar 1 UNK -0.0439 4 C3 -1.9850 -1.0920 0.3070 C.ar 1 UNK -0.0439 5 C4 -2.8420 -0.6770 1.2990 C.ar 1 UNK -0.0583 6 C5 -4.1690 -0.4320 0.9360 C.ar 1 UNK -0.0615 7 C6 -4.5940 -0.6080 -0.3960 C.ar 1 UNK -0.0615 8 C7 -3.6980 -1.0310 -1.3800 C.ar 1 UNK -0.0583 9 H 0.1573 -0.7281 0.1536 H 1 UNK 0.0316 10 H1 -0.0713 -2.2691 0.5585 H 1 UNK 0.0316 11 H2 -0.9909 -2.6988 -1.8302 H 1 UNK 0.0316 12 H3 -0.5519 -1.2215 -2.2939 H 1 UNK 0.0316 13 H4 -2.5187 -0.5517 2.2710 H 1 UNK 0.0620 14 H5 -4.8446 -0.1190 1.6506 H 1 UNK 0.0618 15 H6 -5.5777 -0.4223 -0.6469 H 1 UNK 0.0618 16 H7 -3.9977 -1.1632 -2.3586 H 1 UNK 0.0620 @BOND 1 1 2 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 1 9 1 11 1 10 1 12 2 11 1 13 2 12 1 14 5 13 1 15 6 14 1 16 7 15 1 17 8 16 1 @MOLECULE FDBF04140 14 15 0 0 0 SMALL GASTEIGER @ATOM 1 N 1.1510 -0.5560 1.0390 N.2 1 UNK -0.1564 2 N1 -0.1160 -0.1630 1.2480 N.am 1 UNK -0.0753 3 C -0.8350 -1.0850 0.6060 C.2 1 UNK 0.2869 4 C1 -0.0350 -2.0690 -0.0160 C.ar 1 UNK 0.0670 5 C2 1.2690 -1.6930 0.2870 C.ar 1 UNK 0.0961 6 C3 2.3870 -2.4100 -0.1450 C.ar 1 UNK -0.0340 7 C4 2.1490 -3.5530 -0.9150 C.ar 1 UNK -0.0597 8 C5 0.8500 -3.9530 -1.2330 C.ar 1 UNK -0.0609 9 C6 -0.2580 -3.2190 -0.7900 C.ar 1 UNK -0.0474 10 O -2.1710 -0.9830 0.6210 O.2 1 UNK -0.2665 11 H 3.3453 -2.1100 0.0932 H 1 UNK 0.0639 12 H1 2.9482 -4.1108 -1.2542 H 1 UNK 0.0618 13 H2 0.7038 -4.8012 -1.8024 H 1 UNK 0.0618 14 H3 -1.2171 -3.5171 -1.0274 H 1 UNK 0.0626 @BOND 1 8 7 ar 2 8 9 ar 3 7 6 ar 4 9 4 ar 5 6 5 ar 6 4 5 ar 7 4 3 1 8 5 1 1 9 3 10 2 10 3 2 1 11 1 2 2 12 6 11 1 13 7 12 1 14 8 13 1 15 9 14 1 @MOLECULE FDBF04141 19 20 0 0 0 SMALL GASTEIGER @ATOM 1 N 1.1510 -0.5560 1.0390 N.ar 1 UNK -0.2735 2 N1 -0.1160 -0.1630 1.2480 N.ar 1 UNK -0.1350 3 C -0.8350 -1.0850 0.6060 C.ar 1 UNK 0.2412 4 C1 -0.0350 -2.0690 -0.0160 C.ar 1 UNK 0.0626 5 C2 1.2690 -1.6930 0.2870 C.ar 1 UNK 0.0695 6 C3 2.3870 -2.4100 -0.1450 C.ar 1 UNK -0.0362 7 C4 2.1490 -3.5530 -0.9150 C.ar 1 UNK -0.0597 8 C5 0.8500 -3.9530 -1.2330 C.ar 1 UNK -0.0609 9 C6 -0.2580 -3.2190 -0.7900 C.ar 1 UNK -0.0474 10 O -2.1710 -0.9830 0.6210 O.3 1 UNK -0.4783 11 C7 -2.7350 0.1240 1.3340 C.3 1 UNK 0.0805 12 H 1.9280 -0.0681 1.3961 H 1 UNK 0.1890 13 H1 3.3453 -2.1100 0.0932 H 1 UNK 0.0639 14 H2 2.9482 -4.1108 -1.2542 H 1 UNK 0.0618 15 H3 0.7038 -4.8012 -1.8024 H 1 UNK 0.0618 16 H4 -1.2171 -3.5171 -1.0274 H 1 UNK 0.0626 17 H5 -3.8022 0.0854 1.2663 H 1 UNK 0.0660 18 H6 -2.3834 1.0398 0.9068 H 1 UNK 0.0660 19 H7 -2.4408 0.0736 2.3615 H 1 UNK 0.0660 @BOND 1 8 7 ar 2 8 9 ar 3 7 6 ar 4 9 4 ar 5 6 5 ar 6 4 5 ar 7 4 3 ar 8 5 1 ar 9 3 10 1 10 3 2 ar 11 10 11 1 12 1 2 ar 13 1 12 1 14 6 13 1 15 7 14 1 16 8 15 1 17 9 16 1 18 11 17 1 19 11 18 1 20 11 19 1 @MOLECULE FDBF04142 28 30 0 0 0 SMALL GASTEIGER @ATOM 1 N 1.1510 -0.5560 1.0390 N.ar 1 UNK -0.2594 2 N1 -0.1160 -0.1630 1.2480 N.ar 1 UNK -0.1782 3 C -0.8350 -1.0850 0.6060 C.ar 1 UNK 0.0571 4 C1 -0.0350 -2.0690 -0.0160 C.ar 1 UNK 0.0197 5 C2 1.2690 -1.6930 0.2870 C.ar 1 UNK 0.0693 6 C3 2.3870 -2.4100 -0.1450 C.ar 1 UNK -0.0360 7 C4 2.1490 -3.5530 -0.9150 C.ar 1 UNK -0.0597 8 C5 0.8500 -3.9530 -1.2330 C.ar 1 UNK -0.0610 9 C6 -0.2580 -3.2190 -0.7900 C.ar 1 UNK -0.0511 10 C7 2.6880 1.2950 0.6480 C.ar 1 UNK -0.0261 11 C8 2.0940 2.5490 0.6940 C.ar 1 UNK -0.0568 12 C9 2.5180 3.5420 -0.1890 C.ar 1 UNK -0.0614 13 C10 3.5320 3.2730 -1.1080 C.ar 1 UNK -0.0617 14 C11 4.1220 2.0090 -1.1450 C.ar 1 UNK -0.0614 15 C12 3.6980 1.0160 -0.2620 C.ar 1 UNK -0.0568 16 C13 2.2310 0.2230 1.6010 C.3 1 UNK 0.0672 17 H -1.8663 -1.0799 0.5678 H 1 UNK 0.0854 18 H1 3.3453 -2.1100 0.0932 H 1 UNK 0.0639 19 H2 2.9482 -4.1108 -1.2542 H 1 UNK 0.0618 20 H3 0.7038 -4.8012 -1.8024 H 1 UNK 0.0618 21 H4 -1.2171 -3.5171 -1.0274 H 1 UNK 0.0625 22 H5 1.3447 2.7449 1.3761 H 1 UNK 0.0621 23 H6 2.0810 4.4765 -0.1623 H 1 UNK 0.0618 24 H7 3.8458 4.0085 -1.7604 H 1 UNK 0.0618 25 H8 4.8717 1.8090 -1.8254 H 1 UNK 0.0618 26 H9 4.1324 0.0802 -0.2852 H 1 UNK 0.0621 27 H10 1.8942 0.6827 2.5066 H 1 UNK 0.0559 28 H11 3.0553 -0.4321 1.7917 H 1 UNK 0.0559 @BOND 1 8 7 ar 2 8 9 ar 3 14 13 ar 4 14 15 ar 5 13 12 ar 6 7 6 ar 7 9 4 ar 8 15 10 ar 9 12 11 ar 10 6 5 ar 11 4 5 ar 12 4 3 ar 13 5 1 ar 14 3 2 ar 15 10 11 ar 16 10 16 1 17 1 2 ar 18 1 16 1 19 3 17 1 20 6 18 1 21 7 19 1 22 8 20 1 23 9 21 1 24 11 22 1 25 12 23 1 26 13 24 1 27 14 25 1 28 15 26 1 29 16 27 1 30 16 28 1 @MOLECULE FDBF04143 19 20 0 0 0 SMALL GASTEIGER @ATOM 1 N 1.1510 -0.5560 1.0390 N.ar 1 UNK -0.2863 2 N1 -0.1160 -0.1630 1.2480 N.ar 1 UNK -0.2629 3 C -0.8350 -1.0850 0.6060 C.ar 1 UNK 0.2724 4 C1 -0.0350 -2.0690 -0.0160 C.ar 1 UNK 0.0655 5 C2 1.2690 -1.6930 0.2870 C.ar 1 UNK 0.0703 6 C3 2.3870 -2.4100 -0.1450 C.ar 1 UNK -0.0360 7 C4 2.1490 -3.5530 -0.9150 C.ar 1 UNK -0.0597 8 C5 0.8500 -3.9530 -1.2330 C.ar 1 UNK -0.0609 9 C6 -0.2580 -3.2190 -0.7900 C.ar 1 UNK -0.0473 10 O -2.1710 -0.9830 0.6210 O.2 1 UNK -0.2658 11 C7 2.2310 0.2230 1.6010 C.3 1 UNK 0.0289 12 H -0.4371 0.6182 1.7538 H 1 UNK 0.1901 13 H1 3.3453 -2.1100 0.0932 H 1 UNK 0.0639 14 H2 2.9482 -4.1108 -1.2542 H 1 UNK 0.0618 15 H3 0.7038 -4.8012 -1.8024 H 1 UNK 0.0618 16 H4 -1.2171 -3.5171 -1.0274 H 1 UNK 0.0626 17 H5 3.1670 -0.2257 1.3414 H 1 UNK 0.0472 18 H6 2.1328 0.2525 2.6661 H 1 UNK 0.0472 19 H7 2.1926 1.2189 1.2116 H 1 UNK 0.0472 @BOND 1 8 7 ar 2 8 9 ar 3 7 6 ar 4 9 4 ar 5 6 5 ar 6 4 5 ar 7 4 3 ar 8 5 1 ar 9 3 10 2 10 3 2 ar 11 1 2 ar 12 1 11 1 13 2 12 1 14 6 13 1 15 7 14 1 16 8 15 1 17 9 16 1 18 11 17 1 19 11 18 1 20 11 19 1 @MOLECULE FDBF04144 22 23 0 0 0 SMALL GASTEIGER @ATOM 1 N 1.1510 -0.5560 1.0390 N.ar 1 UNK -0.2633 2 N1 -0.1160 -0.1630 1.2480 N.ar 1 UNK -0.1326 3 C -0.8350 -1.0850 0.6060 C.ar 1 UNK 0.2414 4 C1 -0.0350 -2.0690 -0.0160 C.ar 1 UNK 0.0629 5 C2 1.2690 -1.6930 0.2870 C.ar 1 UNK 0.0723 6 C3 2.3870 -2.4100 -0.1450 C.ar 1 UNK -0.0359 7 C4 2.1490 -3.5530 -0.9150 C.ar 1 UNK -0.0597 8 C5 0.8500 -3.9530 -1.2330 C.ar 1 UNK -0.0609 9 C6 -0.2580 -3.2190 -0.7900 C.ar 1 UNK -0.0474 10 O -2.1710 -0.9830 0.6210 O.3 1 UNK -0.4783 11 C7 -2.7350 0.1240 1.3340 C.3 1 UNK 0.0805 12 C8 2.2310 0.2230 1.6010 C.3 1 UNK 0.0310 13 H 3.3453 -2.1100 0.0932 H 1 UNK 0.0639 14 H1 2.9482 -4.1108 -1.2542 H 1 UNK 0.0618 15 H2 0.7038 -4.8012 -1.8024 H 1 UNK 0.0618 16 H3 -1.2171 -3.5171 -1.0274 H 1 UNK 0.0626 17 H4 -3.8022 0.0854 1.2663 H 1 UNK 0.0660 18 H5 -2.3834 1.0398 0.9068 H 1 UNK 0.0660 19 H6 -2.4408 0.0736 2.3615 H 1 UNK 0.0660 20 H7 3.1670 -0.2257 1.3414 H 1 UNK 0.0473 21 H8 2.1328 0.2525 2.6661 H 1 UNK 0.0473 22 H9 2.1926 1.2189 1.2116 H 1 UNK 0.0473 @BOND 1 8 7 ar 2 8 9 ar 3 7 6 ar 4 9 4 ar 5 6 5 ar 6 4 5 ar 7 4 3 ar 8 5 1 ar 9 3 10 1 10 3 2 ar 11 10 11 1 12 1 2 ar 13 1 12 1 14 6 13 1 15 7 14 1 16 8 15 1 17 9 16 1 18 11 17 1 19 11 18 1 20 11 19 1 21 12 20 1 22 12 21 1 23 12 22 1 @MOLECULE FDBF04145 22 23 0 0 0 SMALL GASTEIGER @ATOM 1 C -4.2510 0.0690 1.2110 C.3 1 UNK -0.0306 2 N 1.1510 -0.5560 1.0390 N.ar 1 UNK -0.2735 3 N1 -0.1160 -0.1630 1.2480 N.ar 1 UNK -0.1350 4 C1 -0.8350 -1.0850 0.6060 C.ar 1 UNK 0.2414 5 C2 -0.0350 -2.0690 -0.0160 C.ar 1 UNK 0.0626 6 C3 1.2690 -1.6930 0.2870 C.ar 1 UNK 0.0695 7 C4 2.3870 -2.4100 -0.1450 C.ar 1 UNK -0.0362 8 C5 2.1490 -3.5530 -0.9150 C.ar 1 UNK -0.0597 9 C6 0.8500 -3.9530 -1.2330 C.ar 1 UNK -0.0609 10 C7 -0.2580 -3.2190 -0.7900 C.ar 1 UNK -0.0474 11 O -2.1710 -0.9830 0.6210 O.3 1 UNK -0.4753 12 C8 -2.7350 0.1240 1.3340 C.3 1 UNK 0.0885 13 H -4.6819 0.8927 1.7409 H 1 UNK 0.0262 14 H1 -4.6095 -0.8494 1.6268 H 1 UNK 0.0262 15 H2 -4.5274 0.1251 0.1788 H 1 UNK 0.0262 16 H3 1.9280 -0.0681 1.3961 H 1 UNK 0.1890 17 H4 3.3453 -2.1100 0.0932 H 1 UNK 0.0639 18 H5 2.9482 -4.1108 -1.2542 H 1 UNK 0.0618 19 H6 0.7038 -4.8012 -1.8024 H 1 UNK 0.0618 20 H7 -1.2171 -3.5171 -1.0274 H 1 UNK 0.0626 21 H8 -2.3739 1.0410 0.9174 H 1 UNK 0.0694 22 H9 -2.4529 0.0728 2.3649 H 1 UNK 0.0694 @BOND 1 9 8 ar 2 9 10 ar 3 8 7 ar 4 10 5 ar 5 7 6 ar 6 5 6 ar 7 5 4 ar 8 6 2 ar 9 4 11 1 10 4 3 ar 11 11 12 1 12 2 3 ar 13 1 12 1 14 1 13 1 15 1 14 1 16 1 15 1 17 2 16 1 18 7 17 1 19 8 18 1 20 9 19 1 21 10 20 1 22 12 21 1 23 12 22 1 @MOLECULE FDBF04146 29 31 0 0 0 SMALL GASTEIGER @ATOM 1 N 1.1510 -0.5560 1.0390 N.ar 1 UNK -0.2789 2 N1 -0.1160 -0.1630 1.2480 N.ar 1 UNK -0.2623 3 C -0.8350 -1.0850 0.6060 C.ar 1 UNK 0.2724 4 C1 -0.0350 -2.0690 -0.0160 C.ar 1 UNK 0.0655 5 C2 1.2690 -1.6930 0.2870 C.ar 1 UNK 0.0710 6 C3 2.3870 -2.4100 -0.1450 C.ar 1 UNK -0.0360 7 C4 2.1490 -3.5530 -0.9150 C.ar 1 UNK -0.0597 8 C5 0.8500 -3.9530 -1.2330 C.ar 1 UNK -0.0609 9 C6 -0.2580 -3.2190 -0.7900 C.ar 1 UNK -0.0473 10 O -2.1710 -0.9830 0.6210 O.2 1 UNK -0.2658 11 C7 2.6880 1.2950 0.6480 C.ar 1 UNK -0.0262 12 C8 2.0940 2.5490 0.6940 C.ar 1 UNK -0.0568 13 C9 2.5180 3.5420 -0.1890 C.ar 1 UNK -0.0614 14 C10 3.5320 3.2730 -1.1080 C.ar 1 UNK -0.0617 15 C11 4.1220 2.0090 -1.1450 C.ar 1 UNK -0.0614 16 C12 3.6980 1.0160 -0.2620 C.ar 1 UNK -0.0568 17 C13 2.2310 0.2230 1.6010 C.3 1 UNK 0.0652 18 H -0.4371 0.6182 1.7538 H 1 UNK 0.1902 19 H1 3.3453 -2.1100 0.0932 H 1 UNK 0.0639 20 H2 2.9482 -4.1108 -1.2542 H 1 UNK 0.0618 21 H3 0.7038 -4.8012 -1.8024 H 1 UNK 0.0618 22 H4 -1.2171 -3.5171 -1.0274 H 1 UNK 0.0626 23 H5 1.3447 2.7449 1.3761 H 1 UNK 0.0621 24 H6 2.0810 4.4765 -0.1623 H 1 UNK 0.0618 25 H7 3.8458 4.0085 -1.7604 H 1 UNK 0.0618 26 H8 4.8717 1.8090 -1.8254 H 1 UNK 0.0618 27 H9 4.1324 0.0802 -0.2852 H 1 UNK 0.0621 28 H10 1.8942 0.6827 2.5066 H 1 UNK 0.0558 29 H11 3.0553 -0.4321 1.7917 H 1 UNK 0.0558 @BOND 1 8 7 ar 2 8 9 ar 3 15 14 ar 4 15 16 ar 5 14 13 ar 6 7 6 ar 7 9 4 ar 8 16 11 ar 9 13 12 ar 10 6 5 ar 11 4 5 ar 12 4 3 ar 13 5 1 ar 14 3 10 2 15 3 2 ar 16 11 12 ar 17 11 17 1 18 1 2 ar 19 1 17 1 20 2 18 1 21 6 19 1 22 7 20 1 23 8 21 1 24 9 22 1 25 12 23 1 26 13 24 1 27 14 25 1 28 15 26 1 29 16 27 1 30 17 28 1 31 17 29 1 @MOLECULE FDBF04147 25 26 0 0 0 SMALL GASTEIGER @ATOM 1 C -4.2510 0.0690 1.2110 C.3 1 UNK -0.0306 2 N 1.1510 -0.5560 1.0390 N.ar 1 UNK -0.2633 3 N1 -0.1160 -0.1630 1.2480 N.ar 1 UNK -0.1326 4 C1 -0.8350 -1.0850 0.6060 C.ar 1 UNK 0.2417 5 C2 -0.0350 -2.0690 -0.0160 C.ar 1 UNK 0.0629 6 C3 1.2690 -1.6930 0.2870 C.ar 1 UNK 0.0723 7 C4 2.3870 -2.4100 -0.1450 C.ar 1 UNK -0.0359 8 C5 2.1490 -3.5530 -0.9150 C.ar 1 UNK -0.0597 9 C6 0.8500 -3.9530 -1.2330 C.ar 1 UNK -0.0609 10 C7 -0.2580 -3.2190 -0.7900 C.ar 1 UNK -0.0474 11 O -2.1710 -0.9830 0.6210 O.3 1 UNK -0.4753 12 C8 -2.7350 0.1240 1.3340 C.3 1 UNK 0.0885 13 C9 2.2310 0.2230 1.6010 C.3 1 UNK 0.0310 14 H -4.6819 0.8927 1.7409 H 1 UNK 0.0262 15 H1 -4.6095 -0.8494 1.6268 H 1 UNK 0.0262 16 H2 -4.5274 0.1251 0.1788 H 1 UNK 0.0262 17 H3 3.3453 -2.1100 0.0932 H 1 UNK 0.0639 18 H4 2.9482 -4.1108 -1.2542 H 1 UNK 0.0618 19 H5 0.7038 -4.8012 -1.8024 H 1 UNK 0.0618 20 H6 -1.2171 -3.5171 -1.0274 H 1 UNK 0.0626 21 H7 -2.3739 1.0410 0.9174 H 1 UNK 0.0694 22 H8 -2.4529 0.0728 2.3649 H 1 UNK 0.0694 23 H9 3.1670 -0.2257 1.3414 H 1 UNK 0.0473 24 H10 2.1328 0.2525 2.6661 H 1 UNK 0.0473 25 H11 2.1926 1.2189 1.2116 H 1 UNK 0.0473 @BOND 1 9 8 ar 2 9 10 ar 3 8 7 ar 4 10 5 ar 5 7 6 ar 6 5 6 ar 7 5 4 ar 8 6 2 ar 9 4 11 1 10 4 3 ar 11 11 12 1 12 2 3 ar 13 2 13 1 14 1 12 1 15 1 14 1 16 1 15 1 17 1 16 1 18 7 17 1 19 8 18 1 20 9 19 1 21 10 20 1 22 12 21 1 23 12 22 1 24 13 23 1 25 13 24 1 26 13 25 1 @MOLECULE FDBF04148 32 34 0 0 0 SMALL GASTEIGER @ATOM 1 N 1.1510 -0.5560 1.0390 N.ar 1 UNK -0.2559 2 N1 -0.1160 -0.1630 1.2480 N.ar 1 UNK -0.1320 3 C -0.8350 -1.0850 0.6060 C.ar 1 UNK 0.2414 4 C1 -0.0350 -2.0690 -0.0160 C.ar 1 UNK 0.0629 5 C2 1.2690 -1.6930 0.2870 C.ar 1 UNK 0.0730 6 C3 2.3870 -2.4100 -0.1450 C.ar 1 UNK -0.0359 7 C4 2.1490 -3.5530 -0.9150 C.ar 1 UNK -0.0597 8 C5 0.8500 -3.9530 -1.2330 C.ar 1 UNK -0.0609 9 C6 -0.2580 -3.2190 -0.7900 C.ar 1 UNK -0.0474 10 O -2.1710 -0.9830 0.6210 O.3 1 UNK -0.4783 11 C7 2.6880 1.2950 0.6480 C.ar 1 UNK -0.0261 12 C8 2.0940 2.5490 0.6940 C.ar 1 UNK -0.0568 13 C9 2.5180 3.5420 -0.1890 C.ar 1 UNK -0.0614 14 C10 3.5320 3.2730 -1.1080 C.ar 1 UNK -0.0617 15 C11 4.1220 2.0090 -1.1450 C.ar 1 UNK -0.0614 16 C12 3.6980 1.0160 -0.2620 C.ar 1 UNK -0.0568 17 C13 -2.7350 0.1240 1.3340 C.3 1 UNK 0.0805 18 C14 2.2310 0.2230 1.6010 C.3 1 UNK 0.0673 19 H 3.3453 -2.1100 0.0932 H 1 UNK 0.0639 20 H1 2.9482 -4.1108 -1.2542 H 1 UNK 0.0618 21 H2 0.7038 -4.8012 -1.8024 H 1 UNK 0.0618 22 H3 -1.2171 -3.5171 -1.0274 H 1 UNK 0.0626 23 H4 1.3447 2.7449 1.3761 H 1 UNK 0.0621 24 H5 2.0810 4.4765 -0.1623 H 1 UNK 0.0618 25 H6 3.8458 4.0085 -1.7604 H 1 UNK 0.0618 26 H7 4.8717 1.8090 -1.8254 H 1 UNK 0.0618 27 H8 4.1324 0.0802 -0.2852 H 1 UNK 0.0621 28 H9 -3.8022 0.0854 1.2663 H 1 UNK 0.0660 29 H10 -2.3834 1.0398 0.9068 H 1 UNK 0.0660 30 H11 -2.4408 0.0736 2.3615 H 1 UNK 0.0660 31 H12 1.8942 0.6827 2.5066 H 1 UNK 0.0559 32 H13 3.0553 -0.4321 1.7917 H 1 UNK 0.0559 @BOND 1 8 7 ar 2 8 9 ar 3 15 14 ar 4 15 16 ar 5 14 13 ar 6 7 6 ar 7 9 4 ar 8 16 11 ar 9 13 12 ar 10 6 5 ar 11 4 5 ar 12 4 3 ar 13 5 1 ar 14 3 10 1 15 3 2 ar 16 10 17 1 17 11 12 ar 18 11 18 1 19 1 2 ar 20 1 18 1 21 6 19 1 22 7 20 1 23 8 21 1 24 9 22 1 25 12 23 1 26 13 24 1 27 14 25 1 28 15 26 1 29 16 27 1 30 17 28 1 31 17 29 1 32 17 30 1 33 18 31 1 34 18 32 1 @MOLECULE FDBF04149 25 26 0 0 0 SMALL GASTEIGER @ATOM 1 C -4.2510 0.0690 1.2110 C.3 1 UNK -0.0214 2 N 1.1510 -0.5560 1.0390 N.ar 1 UNK -0.2735 3 N1 -0.1160 -0.1630 1.2480 N.ar 1 UNK -0.1350 4 C1 -0.8350 -1.0850 0.6060 C.ar 1 UNK 0.2414 5 C2 -0.0350 -2.0690 -0.0160 C.ar 1 UNK 0.0626 6 C3 1.2690 -1.6930 0.2870 C.ar 1 UNK 0.0695 7 C4 2.3870 -2.4100 -0.1450 C.ar 1 UNK -0.0362 8 C5 2.1490 -3.5530 -0.9150 C.ar 1 UNK -0.0597 9 C6 0.8500 -3.9530 -1.2330 C.ar 1 UNK -0.0609 10 C7 -0.2580 -3.2190 -0.7900 C.ar 1 UNK -0.0474 11 O -2.1710 -0.9830 0.6210 O.3 1 UNK -0.4750 12 C8 -2.7350 0.1240 1.3340 C.3 1 UNK 0.0910 13 C9 -4.6990 0.1610 -0.2440 C.3 1 UNK -0.0622 14 H -4.5998 -0.8543 1.6242 H 1 UNK 0.0295 15 H1 -4.6607 0.9033 1.7411 H 1 UNK 0.0295 16 H2 1.9280 -0.0681 1.3961 H 1 UNK 0.1890 17 H3 3.3453 -2.1100 0.0932 H 1 UNK 0.0639 18 H4 2.9482 -4.1108 -1.2542 H 1 UNK 0.0618 19 H5 0.7038 -4.8012 -1.8024 H 1 UNK 0.0618 20 H6 -1.2171 -3.5171 -1.0274 H 1 UNK 0.0626 21 H7 -2.3739 1.0410 0.9174 H 1 UNK 0.0697 22 H8 -2.4529 0.0728 2.3649 H 1 UNK 0.0697 23 H9 -4.2994 -0.6658 -0.7932 H 1 UNK 0.0231 24 H10 -4.3442 1.0765 -0.6692 H 1 UNK 0.0231 25 H11 -5.7677 0.1368 -0.2903 H 1 UNK 0.0231 @BOND 1 9 8 ar 2 9 10 ar 3 8 7 ar 4 10 5 ar 5 13 1 1 6 7 6 ar 7 5 6 ar 8 5 4 ar 9 6 2 ar 10 4 11 1 11 4 3 ar 12 11 12 1 13 2 3 ar 14 1 12 1 15 1 14 1 16 1 15 1 17 2 16 1 18 7 17 1 19 8 18 1 20 9 19 1 21 10 20 1 22 12 21 1 23 12 22 1 24 13 23 1 25 13 24 1 26 13 25 1 @MOLECULE FDBF04150 28 29 0 0 0 SMALL GASTEIGER @ATOM 1 C -4.2510 0.0690 1.2110 C.3 1 UNK -0.0214 2 N 1.1510 -0.5560 1.0390 N.ar 1 UNK -0.2633 3 N1 -0.1160 -0.1630 1.2480 N.ar 1 UNK -0.1326 4 C1 -0.8350 -1.0850 0.6060 C.ar 1 UNK 0.2417 5 C2 -0.0350 -2.0690 -0.0160 C.ar 1 UNK 0.0629 6 C3 1.2690 -1.6930 0.2870 C.ar 1 UNK 0.0723 7 C4 2.3870 -2.4100 -0.1450 C.ar 1 UNK -0.0359 8 C5 2.1490 -3.5530 -0.9150 C.ar 1 UNK -0.0597 9 C6 0.8500 -3.9530 -1.2330 C.ar 1 UNK -0.0609 10 C7 -0.2580 -3.2190 -0.7900 C.ar 1 UNK -0.0474 11 O -2.1710 -0.9830 0.6210 O.3 1 UNK -0.4750 12 C8 -2.7350 0.1240 1.3340 C.3 1 UNK 0.0910 13 C9 -4.6990 0.1610 -0.2440 C.3 1 UNK -0.0622 14 C10 2.2310 0.2230 1.6010 C.3 1 UNK 0.0310 15 H -4.5998 -0.8543 1.6242 H 1 UNK 0.0295 16 H1 -4.6607 0.9033 1.7411 H 1 UNK 0.0295 17 H2 3.3453 -2.1100 0.0932 H 1 UNK 0.0639 18 H3 2.9482 -4.1108 -1.2542 H 1 UNK 0.0618 19 H4 0.7038 -4.8012 -1.8024 H 1 UNK 0.0618 20 H5 -1.2171 -3.5171 -1.0274 H 1 UNK 0.0626 21 H6 -2.3739 1.0410 0.9174 H 1 UNK 0.0697 22 H7 -2.4529 0.0728 2.3649 H 1 UNK 0.0697 23 H8 -4.2994 -0.6658 -0.7932 H 1 UNK 0.0231 24 H9 -4.3442 1.0765 -0.6692 H 1 UNK 0.0231 25 H10 -5.7677 0.1368 -0.2903 H 1 UNK 0.0231 26 H11 3.1670 -0.2257 1.3414 H 1 UNK 0.0473 27 H12 2.1328 0.2525 2.6661 H 1 UNK 0.0473 28 H13 2.1926 1.2189 1.2116 H 1 UNK 0.0473 @BOND 1 9 8 ar 2 9 10 ar 3 8 7 ar 4 10 5 ar 5 13 1 1 6 7 6 ar 7 5 6 ar 8 5 4 ar 9 6 2 ar 10 4 11 1 11 4 3 ar 12 11 12 1 13 2 3 ar 14 2 14 1 15 1 12 1 16 1 15 1 17 1 16 1 18 7 17 1 19 8 18 1 20 9 19 1 21 10 20 1 22 12 21 1 23 12 22 1 24 13 23 1 25 13 24 1 26 13 25 1 27 14 26 1 28 14 27 1 29 14 28 1 @MOLECULE FDBF04151 15 16 0 0 0 SMALL GASTEIGER @ATOM 1 N 1.1510 -0.5560 1.0390 N.ar 1 UNK -0.2770 2 N1 -0.1160 -0.1630 1.2480 N.ar 1 UNK -0.1812 3 C -0.8350 -1.0850 0.6060 C.ar 1 UNK 0.0569 4 C1 -0.0350 -2.0690 -0.0160 C.ar 1 UNK 0.0195 5 C2 1.2690 -1.6930 0.2870 C.ar 1 UNK 0.0657 6 C3 2.3870 -2.4100 -0.1450 C.ar 1 UNK -0.0363 7 C4 2.1490 -3.5530 -0.9150 C.ar 1 UNK -0.0597 8 C5 0.8500 -3.9530 -1.2330 C.ar 1 UNK -0.0610 9 C6 -0.2580 -3.2190 -0.7900 C.ar 1 UNK -0.0511 10 H 1.9280 -0.0681 1.3961 H 1 UNK 0.1889 11 H1 -1.8663 -1.0799 0.5678 H 1 UNK 0.0854 12 H2 3.3453 -2.1100 0.0932 H 1 UNK 0.0639 13 H3 2.9482 -4.1108 -1.2542 H 1 UNK 0.0618 14 H4 0.7038 -4.8012 -1.8024 H 1 UNK 0.0618 15 H5 -1.2171 -3.5171 -1.0274 H 1 UNK 0.0625 @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 1 10 1 12 3 11 1 13 6 12 1 14 7 13 1 15 8 14 1 16 9 15 1 @MOLECULE FDBF04152 23 23 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.6680 -0.0650 0.1070 O.3 1 UNK -0.4645 2 C 1.7730 -1.1000 0.1190 C.2 1 UNK 0.3389 3 O1 2.0960 -2.2940 0.1680 O.2 1 UNK -0.2450 4 C1 4.0570 -0.4100 0.1560 C.3 1 UNK 0.0820 5 N -3.5620 0.7630 -0.0860 N.pl3 1 UNK -0.3469 6 C2 -4.7140 -0.1040 -0.0860 C.3 1 UNK -0.0024 7 C3 -2.2540 0.3060 -0.0370 C.ar 1 UNK 0.0269 8 C4 -1.1740 1.2080 -0.0380 C.ar 1 UNK -0.0401 9 C5 0.1420 0.7490 0.0130 C.ar 1 UNK -0.0460 10 C6 0.4010 -0.6210 0.0650 C.ar 1 UNK 0.0591 11 C7 -0.6560 -1.5310 0.0670 C.ar 1 UNK -0.0460 12 C8 -1.9720 -1.0710 0.0160 C.ar 1 UNK -0.0401 13 H 4.6469 0.4825 0.1408 H 1 UNK 0.0661 14 H1 4.3042 -1.0154 -0.6909 H 1 UNK 0.0661 15 H2 4.2577 -0.9549 1.0547 H 1 UNK 0.0661 16 H3 -3.7128 1.7352 -0.1229 H 1 UNK 0.1457 17 H4 -4.3929 -1.1238 -0.0431 H 1 UNK 0.0425 18 H5 -5.2797 0.0545 -0.9803 H 1 UNK 0.0425 19 H6 -5.3243 0.1139 0.7654 H 1 UNK 0.0425 20 H7 -1.3581 2.2227 -0.0770 H 1 UNK 0.0636 21 H8 0.9240 1.4225 0.0123 H 1 UNK 0.0626 22 H9 -0.4646 -2.5443 0.1062 H 1 UNK 0.0626 23 H10 -2.7491 -1.7501 0.0172 H 1 UNK 0.0636 @BOND 1 5 6 1 2 5 7 1 3 8 7 ar 4 8 9 ar 5 7 12 ar 6 9 10 ar 7 12 11 ar 8 10 11 ar 9 10 2 1 10 1 2 1 11 1 4 1 12 2 3 2 13 4 13 1 14 4 14 1 15 4 15 1 16 5 16 1 17 6 17 1 18 6 18 1 19 6 19 1 20 8 20 1 21 9 21 1 22 11 22 1 23 12 23 1 @MOLECULE FDBF04153 20 20 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.9920 -0.5160 0.4020 C.ar 1 UNK -0.0434 2 C1 -0.1280 0.5610 0.6040 C.ar 1 UNK -0.0548 3 C2 1.2330 0.4240 0.3320 C.ar 1 UNK -0.0199 4 C3 1.7300 -0.7900 -0.1420 C.ar 1 UNK 0.1169 5 C4 0.8670 -1.8670 -0.3440 C.ar 1 UNK -0.0199 6 C5 -0.4940 -1.7300 -0.0710 C.ar 1 UNK -0.0548 7 O 3.0580 -0.9370 -0.4100 O.3 1 UNK -0.5068 8 C6 -3.2410 0.1090 -0.4960 C.2 1 UNK -0.0868 9 C7 -3.9160 1.2630 -0.5350 C.2 1 UNK -0.1023 10 C8 -2.4470 -0.3680 0.6930 C.3 1 UNK -0.0097 11 H -0.4962 1.4590 0.9547 H 1 UNK 0.0622 12 H1 1.8720 1.2204 0.4814 H 1 UNK 0.0654 13 H2 1.2353 -2.7648 -0.6953 H 1 UNK 0.0654 14 H3 -1.1326 -2.5270 -0.2190 H 1 UNK 0.0622 15 H4 3.3839 -1.7559 -0.7282 H 1 UNK 0.2921 16 H5 -3.2654 -0.4934 -1.3336 H 1 UNK 0.0570 17 H6 -3.9136 1.8901 0.2846 H 1 UNK 0.0532 18 H7 -4.4392 1.5263 -1.3847 H 1 UNK 0.0532 19 H8 -2.8314 -1.3181 1.0005 H 1 UNK 0.0355 20 H9 -2.5458 0.3709 1.4605 H 1 UNK 0.0355 @BOND 1 9 8 2 2 8 10 1 3 7 4 1 4 5 4 ar 5 5 6 ar 6 4 3 ar 7 6 1 ar 8 3 2 ar 9 1 2 ar 10 1 10 1 11 2 11 1 12 3 12 1 13 5 13 1 14 6 14 1 15 7 15 1 16 8 16 1 17 9 17 1 18 9 18 1 19 10 19 1 20 10 20 1 @MOLECULE FDBF04154 22 22 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.6740 -0.8240 -0.5140 C.ar 1 UNK 0.0624 2 C1 -1.6410 0.5090 -0.1050 C.ar 1 UNK -0.0060 3 C2 -2.8210 1.1550 0.2650 C.ar 1 UNK 0.1209 4 C3 -4.0340 0.4670 0.2260 C.ar 1 UNK -0.0199 5 C4 -4.0670 -0.8660 -0.1830 C.ar 1 UNK -0.0575 6 C5 -2.8870 -1.5120 -0.5530 C.ar 1 UNK -0.0475 7 O 0.6430 -0.9970 -0.2320 O.3 1 UNK -0.4644 8 C6 -0.4180 -1.5100 -0.9100 C.2 1 UNK 0.3390 9 O1 -0.3780 -2.4080 -1.7370 O.2 1 UNK -0.2450 10 C7 1.9110 -1.5760 -0.5280 C.3 1 UNK 0.0820 11 O2 -2.7760 2.4570 0.6620 O.3 1 UNK -0.4951 12 C8 -1.4960 3.0870 0.6740 C.3 1 UNK 0.0788 13 H -0.7435 1.0176 -0.0760 H 1 UNK 0.0662 14 H1 -4.9070 0.9444 0.4998 H 1 UNK 0.0654 15 H2 -4.9645 -1.3746 -0.2120 H 1 UNK 0.0619 16 H3 -2.9115 -2.4984 -0.8554 H 1 UNK 0.0626 17 H4 2.6671 -1.0982 0.0593 H 1 UNK 0.0661 18 H5 2.1297 -1.4437 -1.5670 H 1 UNK 0.0661 19 H6 1.8883 -2.6209 -0.2985 H 1 UNK 0.0661 20 H7 -1.6001 4.0999 1.0028 H 1 UNK 0.0660 21 H8 -1.0823 3.0730 -0.3127 H 1 UNK 0.0660 22 H9 -0.8456 2.5606 1.3409 H 1 UNK 0.0660 @BOND 1 9 8 2 2 8 1 1 3 8 7 1 4 6 1 ar 5 6 5 ar 6 10 7 1 7 1 2 ar 8 5 4 ar 9 2 3 ar 10 4 3 ar 11 3 11 1 12 11 12 1 13 2 13 1 14 4 14 1 15 5 15 1 16 6 16 1 17 10 17 1 18 10 18 1 19 10 19 1 20 12 20 1 21 12 21 1 22 12 22 1 @MOLECULE FDBF04155 22 22 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.6740 -0.8240 -0.5140 C.ar 1 UNK 0.0592 2 C1 -1.6410 0.5090 -0.1050 C.ar 1 UNK -0.0443 3 C2 -2.8210 1.1550 0.2650 C.ar 1 UNK -0.0192 4 C3 -4.0340 0.4670 0.2260 C.ar 1 UNK 0.1201 5 C4 -4.0670 -0.8660 -0.1830 C.ar 1 UNK -0.0192 6 C5 -2.8870 -1.5120 -0.5530 C.ar 1 UNK -0.0443 7 O 0.6430 -0.9970 -0.2320 O.3 1 UNK -0.4645 8 C6 -0.4180 -1.5100 -0.9100 C.2 1 UNK 0.3389 9 O1 -0.3780 -2.4080 -1.7370 O.2 1 UNK -0.2450 10 C7 1.9110 -1.5760 -0.5280 C.3 1 UNK 0.0820 11 O2 -5.1870 1.0970 0.5890 O.3 1 UNK -0.4951 12 C8 -5.9090 1.7690 -0.4400 C.3 1 UNK 0.0788 13 H -0.7435 1.0176 -0.0760 H 1 UNK 0.0627 14 H1 -2.7965 2.1414 0.5674 H 1 UNK 0.0654 15 H2 -4.9645 -1.3746 -0.2120 H 1 UNK 0.0654 16 H3 -2.9115 -2.4984 -0.8554 H 1 UNK 0.0627 17 H4 2.6671 -1.0982 0.0593 H 1 UNK 0.0661 18 H5 2.1297 -1.4437 -1.5670 H 1 UNK 0.0661 19 H6 1.8883 -2.6209 -0.2985 H 1 UNK 0.0661 20 H7 -6.7870 2.2181 -0.0248 H 1 UNK 0.0660 21 H8 -6.1913 1.0656 -1.1953 H 1 UNK 0.0660 22 H9 -5.2907 2.5277 -0.8724 H 1 UNK 0.0660 @BOND 1 9 8 2 2 8 1 1 3 8 7 1 4 6 1 ar 5 6 5 ar 6 10 7 1 7 1 2 ar 8 12 11 1 9 5 4 ar 10 2 3 ar 11 4 3 ar 12 4 11 1 13 2 13 1 14 3 14 1 15 5 15 1 16 6 16 1 17 10 17 1 18 10 18 1 19 10 19 1 20 12 20 1 21 12 21 1 22 12 22 1 @MOLECULE FDBF04156 30 30 0 0 0 SMALL GASTEIGER @ATOM 1 N 4.2850 -1.6160 -0.0130 N.4 1 UNK 0.2363 2 C 4.5570 -1.5200 -1.4420 C.3 1 UNK -0.0428 3 C1 5.3850 -1.0640 0.7670 C.3 1 UNK -0.0428 4 C2 3.0320 -0.9040 0.3090 C.3 1 UNK 0.0042 5 C3 2.7300 -1.1450 1.8180 C.3 1 UNK -0.0081 6 C4 2.6380 -2.6120 2.2350 C.3 1 UNK -0.0598 7 C5 3.1020 0.6020 0.0060 C.ar 1 UNK 0.0001 8 C6 2.7390 1.0770 -1.2550 C.ar 1 UNK -0.0533 9 C7 2.8020 2.4430 -1.5300 C.ar 1 UNK -0.0613 10 C8 3.2270 3.3340 -0.5440 C.ar 1 UNK -0.0617 11 C9 3.5890 2.8600 0.7160 C.ar 1 UNK -0.0613 12 C10 3.5260 1.4940 0.9910 C.ar 1 UNK -0.0533 13 H 4.1861 -2.6021 0.2284 H 1 UNK 0.2034 14 H1 4.6644 -0.4914 -1.7163 H 1 UNK 0.0778 15 H2 3.7455 -1.9522 -1.9894 H 1 UNK 0.0778 16 H3 5.4607 -2.0460 -1.6692 H 1 UNK 0.0778 17 H4 5.5065 -0.0280 0.5288 H 1 UNK 0.0778 18 H5 6.2866 -1.5914 0.5350 H 1 UNK 0.0778 19 H6 5.1697 -1.1673 1.8100 H 1 UNK 0.0778 20 H7 2.2484 -1.2873 -0.3106 H 1 UNK 0.0904 21 H8 1.7962 -0.6759 2.0481 H 1 UNK 0.0321 22 H9 3.5580 -0.7338 2.3567 H 1 UNK 0.0321 23 H10 1.8214 -3.0776 1.7238 H 1 UNK 0.0232 24 H11 2.4790 -2.6732 3.2913 H 1 UNK 0.0232 25 H12 3.5492 -3.1126 1.9818 H 1 UNK 0.0232 26 H13 2.4240 0.4178 -1.9839 H 1 UNK 0.0622 27 H14 2.5343 2.7946 -2.4626 H 1 UNK 0.0618 28 H15 3.2734 4.3446 -0.7476 H 1 UNK 0.0618 29 H16 3.9034 3.5194 1.4449 H 1 UNK 0.0618 30 H17 3.7933 1.1430 1.9239 H 1 UNK 0.0622 @BOND 1 9 8 ar 2 9 10 ar 3 2 1 1 4 8 7 ar 5 10 11 ar 6 1 4 1 7 1 3 1 8 7 4 1 9 7 12 ar 10 4 5 1 11 11 12 ar 12 5 6 1 13 1 13 1 14 2 14 1 15 2 15 1 16 2 16 1 17 3 17 1 18 3 18 1 19 3 19 1 20 4 20 1 21 5 21 1 22 5 22 1 23 6 23 1 24 6 24 1 25 6 25 1 26 8 26 1 27 9 27 1 28 10 28 1 29 11 29 1 30 12 30 1 @MOLECULE FDBF04157 16 16 0 0 0 SMALL GASTEIGER @ATOM 1 O 7.4550 0.5600 -0.0200 O.3 1 UNK -0.4951 2 C 8.2040 1.4050 0.8520 C.3 1 UNK 0.0788 3 Br 3.8220 -2.1760 2.5310 Br 1 UNK -0.0502 4 C1 4.3480 -0.7670 1.3760 C.ar 1 UNK 0.0213 5 C2 3.4190 0.1020 0.8100 C.ar 1 UNK -0.0475 6 C3 3.8350 1.1270 -0.0350 C.ar 1 UNK -0.0573 7 C4 5.1920 1.2840 -0.3160 C.ar 1 UNK -0.0199 8 C5 6.1270 0.4160 0.2480 C.ar 1 UNK 0.1211 9 C6 5.7050 -0.6090 1.0940 C.ar 1 UNK -0.0060 10 H 9.2250 1.4314 0.5330 H 1 UNK 0.0660 11 H1 8.1520 1.0232 1.8502 H 1 UNK 0.0660 12 H2 7.7968 2.3942 0.8268 H 1 UNK 0.0660 13 H3 2.4150 -0.0146 1.0184 H 1 UNK 0.0629 14 H4 3.1421 1.7682 -0.4519 H 1 UNK 0.0619 15 H5 5.5046 2.0429 -0.9416 H 1 UNK 0.0654 16 H6 6.3968 -1.2509 1.5116 H 1 UNK 0.0665 @BOND 1 7 6 ar 2 7 8 ar 3 6 5 ar 4 1 8 1 5 1 2 1 6 8 9 ar 7 5 4 ar 8 9 4 ar 9 4 3 1 10 2 10 1 11 2 11 1 12 2 12 1 13 5 13 1 14 6 14 1 15 7 15 1 16 9 16 1 @MOLECULE FDBF04158 28 29 0 0 0 SMALL GASTEIGER @ATOM 1 C -4.1840 1.5500 1.3980 C.3 1 UNK -0.0621 2 C1 -6.4480 0.5640 0.9330 C.3 1 UNK -0.0328 3 C2 -7.2370 -0.5060 0.1220 C.3 1 UNK -0.0290 4 C3 -7.3900 0.6130 -0.9470 C.3 1 UNK -0.0353 5 C4 -7.4280 1.5870 0.2730 C.3 1 UNK -0.0461 6 C5 -6.1390 0.7270 -1.8240 C.3 1 UNK -0.0495 7 C6 -4.9470 1.2040 -0.9850 C.3 1 UNK -0.0499 8 C7 -4.9880 0.6590 0.4550 C.3 1 UNK -0.0405 9 C8 -6.5100 -1.7710 -0.2830 C.3 1 UNK -0.0593 10 C9 -8.5520 -0.9210 0.7680 C.3 1 UNK -0.0593 11 H -3.1717 1.6089 1.0565 H 1 UNK 0.0233 12 H1 -4.2042 1.1354 2.3842 H 1 UNK 0.0233 13 H2 -4.6125 2.5303 1.4144 H 1 UNK 0.0233 14 H3 -6.2917 0.5394 1.9912 H 1 UNK 0.0309 15 H4 -8.1441 0.6311 -1.7059 H 1 UNK 0.0306 16 H5 -8.3800 1.6821 0.7522 H 1 UNK 0.0271 17 H6 -7.2184 2.6333 0.1948 H 1 UNK 0.0271 18 H7 -5.9142 -0.2304 -2.2455 H 1 UNK 0.0268 19 H8 -6.3227 1.4353 -2.6047 H 1 UNK 0.0268 20 H9 -4.9584 2.2733 -0.9483 H 1 UNK 0.0268 21 H10 -4.0545 0.8375 -1.4476 H 1 UNK 0.0268 22 H11 -4.5480 -0.3163 0.4623 H 1 UNK 0.0301 23 H12 -7.1758 -2.4054 -0.8299 H 1 UNK 0.0235 24 H13 -6.1690 -2.2824 0.5929 H 1 UNK 0.0235 25 H14 -5.6715 -1.5191 -0.8981 H 1 UNK 0.0235 26 H15 -9.0341 -1.6545 0.1561 H 1 UNK 0.0235 27 H16 -9.1869 -0.0653 0.8661 H 1 UNK 0.0235 28 H17 -8.3590 -1.3348 1.7357 H 1 UNK 0.0235 @BOND 1 6 7 1 2 6 4 1 3 7 8 1 4 4 3 1 5 4 5 1 6 9 3 1 7 3 10 1 8 3 2 1 9 5 2 1 10 8 2 1 11 8 1 1 12 1 11 1 13 1 12 1 14 1 13 1 15 2 14 1 16 4 15 1 17 5 16 1 18 5 17 1 19 6 18 1 20 6 19 1 21 7 20 1 22 7 21 1 23 8 22 1 24 9 23 1 25 9 24 1 26 9 25 1 27 10 26 1 28 10 27 1 29 10 28 1 @MOLECULE FDBF04159 20 20 0 0 0 SMALL GASTEIGER @ATOM 1 O 7.4550 0.5600 -0.0200 O.3 1 UNK -0.4914 2 C 8.2040 1.4050 0.8520 C.3 1 UNK 0.0790 3 O1 5.5920 2.2890 -1.1440 O.3 1 UNK -0.4915 4 C1 5.6650 1.9910 -2.5370 C.3 1 UNK 0.0790 5 Br 3.8220 -2.1760 2.5310 Br 1 UNK -0.0502 6 C2 4.3480 -0.7670 1.3760 C.ar 1 UNK 0.0216 7 C3 3.4190 0.1020 0.8100 C.ar 1 UNK -0.0441 8 C4 3.8350 1.1270 -0.0350 C.ar 1 UNK -0.0153 9 C5 5.1920 1.2840 -0.3160 C.ar 1 UNK 0.1616 10 C6 6.1270 0.4160 0.2480 C.ar 1 UNK 0.1625 11 C7 5.7050 -0.6090 1.0940 C.ar 1 UNK -0.0023 12 H 9.2250 1.4314 0.5330 H 1 UNK 0.0660 13 H1 8.1520 1.0232 1.8502 H 1 UNK 0.0660 14 H2 7.7968 2.3942 0.8268 H 1 UNK 0.0660 15 H3 5.9895 2.8596 -3.0710 H 1 UNK 0.0660 16 H4 4.6989 1.6957 -2.8897 H 1 UNK 0.0660 17 H5 6.3614 1.1942 -2.6953 H 1 UNK 0.0660 18 H6 2.4150 -0.0146 1.0184 H 1 UNK 0.0630 19 H7 3.1421 1.7682 -0.4519 H 1 UNK 0.0656 20 H8 6.3968 -1.2509 1.5116 H 1 UNK 0.0666 @BOND 1 4 3 1 2 3 9 1 3 9 8 ar 4 9 10 ar 5 8 7 ar 6 1 10 1 7 1 2 1 8 10 11 ar 9 7 6 ar 10 11 6 ar 11 6 5 1 12 2 12 1 13 2 13 1 14 2 14 1 15 4 15 1 16 4 16 1 17 4 17 1 18 7 18 1 19 8 19 1 20 11 20 1 @MOLECULE FDBF04160 19 19 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.9490 -0.0290 1.0850 C.3 1 UNK -0.0385 2 O 5.5920 2.2890 -1.1440 O.3 1 UNK -0.4951 3 C1 5.6650 1.9910 -2.5370 C.3 1 UNK 0.0788 4 Br 3.8220 -2.1760 2.5310 Br 1 UNK -0.0500 5 C2 4.3480 -0.7670 1.3760 C.ar 1 UNK 0.0210 6 C3 3.4190 0.1020 0.8100 C.ar 1 UNK -0.0330 7 C4 3.8350 1.1270 -0.0350 C.ar 1 UNK -0.0160 8 C5 5.1920 1.2840 -0.3160 C.ar 1 UNK 0.1204 9 C6 6.1270 0.4160 0.2480 C.ar 1 UNK -0.0189 10 C7 5.7050 -0.6090 1.0940 C.ar 1 UNK -0.0441 11 H 1.4176 0.7336 0.5549 H 1 UNK 0.0278 12 H1 1.7717 0.0769 2.1349 H 1 UNK 0.0278 13 H2 1.6099 -0.9908 0.7612 H 1 UNK 0.0278 14 H3 5.9895 2.8596 -3.0710 H 1 UNK 0.0660 15 H4 4.6989 1.6957 -2.8897 H 1 UNK 0.0660 16 H5 6.3614 1.1942 -2.6953 H 1 UNK 0.0660 17 H6 3.1421 1.7682 -0.4519 H 1 UNK 0.0657 18 H7 7.1309 0.5324 0.0392 H 1 UNK 0.0654 19 H8 6.3968 -1.2509 1.5116 H 1 UNK 0.0630 @BOND 1 3 2 1 2 2 8 1 3 8 7 ar 4 8 9 ar 5 7 6 ar 6 9 10 ar 7 6 1 1 8 6 5 ar 9 10 5 ar 10 5 4 1 11 1 11 1 12 1 12 1 13 1 13 1 14 3 14 1 15 3 15 1 16 3 16 1 17 7 17 1 18 9 18 1 19 10 19 1 @MOLECULE FDBF04161 19 19 0 0 0 SMALL GASTEIGER @ATOM 1 O 7.4550 0.5600 -0.0200 O.3 1 UNK -0.4951 2 C 8.2040 1.4050 0.8520 C.3 1 UNK 0.0788 3 C1 1.9490 -0.0290 1.0850 C.3 1 UNK -0.0387 4 Br 3.8220 -2.1760 2.5310 Br 1 UNK -0.0499 5 C2 4.3480 -0.7670 1.3760 C.ar 1 UNK 0.0242 6 C3 3.4190 0.1020 0.8100 C.ar 1 UNK -0.0363 7 C4 3.8350 1.1270 -0.0350 C.ar 1 UNK -0.0543 8 C5 5.1920 1.2840 -0.3160 C.ar 1 UNK -0.0196 9 C6 6.1270 0.4160 0.2480 C.ar 1 UNK 0.1212 10 C7 5.7050 -0.6090 1.0940 C.ar 1 UNK -0.0057 11 H 9.2250 1.4314 0.5330 H 1 UNK 0.0660 12 H1 8.1520 1.0232 1.8502 H 1 UNK 0.0660 13 H2 7.7968 2.3942 0.8268 H 1 UNK 0.0660 14 H3 1.4176 0.7336 0.5549 H 1 UNK 0.0278 15 H4 1.7717 0.0769 2.1349 H 1 UNK 0.0278 16 H5 1.6099 -0.9908 0.7612 H 1 UNK 0.0278 17 H6 3.1421 1.7682 -0.4519 H 1 UNK 0.0622 18 H7 5.5046 2.0429 -0.9416 H 1 UNK 0.0654 19 H8 6.3968 -1.2509 1.5116 H 1 UNK 0.0665 @BOND 1 8 7 ar 2 8 9 ar 3 7 6 ar 4 1 9 1 5 1 2 1 6 9 10 ar 7 6 3 1 8 6 5 ar 9 10 5 ar 10 5 4 1 11 2 11 1 12 2 12 1 13 2 13 1 14 3 14 1 15 3 15 1 16 3 16 1 17 7 17 1 18 8 18 1 19 10 19 1 @MOLECULE FDBF04162 22 22 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.6330 -2.5810 -2.2570 O.3 1 UNK -0.3693 2 C 1.3800 -3.2030 -1.0000 C.3 1 UNK 0.0878 3 C1 1.8800 -2.3300 0.1410 C.3 1 UNK -0.0065 4 N 1.2310 -0.9420 0.0860 N.4 1 UNK 0.2423 5 C2 1.4050 -0.3570 -1.3210 C.3 1 UNK -0.0065 6 C3 0.9320 -1.3450 -2.3760 C.3 1 UNK 0.0878 7 C4 1.9490 -0.0290 1.0850 C.3 1 UNK -0.0414 8 C5 -0.2400 -0.9950 0.4920 C.3 1 UNK -0.0414 9 H 1.8834 -4.1466 -0.9672 H 1 UNK 0.0613 10 H1 0.3247 -3.3418 -0.8906 H 1 UNK 0.0613 11 H2 2.9419 -2.2245 0.0632 H 1 UNK 0.0838 12 H3 1.6201 -2.7947 1.0691 H 1 UNK 0.0838 13 H4 0.8319 0.5431 -1.4006 H 1 UNK 0.0838 14 H5 2.4426 -0.1517 -1.4824 H 1 UNK 0.0838 15 H6 -0.1156 -1.5213 -2.2480 H 1 UNK 0.0613 16 H7 1.1226 -0.9325 -3.3447 H 1 UNK 0.0613 17 H8 2.9865 0.0320 0.8305 H 1 UNK 0.0778 18 H9 1.8468 -0.4299 2.0718 H 1 UNK 0.0778 19 H10 1.5152 0.9485 1.0504 H 1 UNK 0.0778 20 H11 -0.7747 -1.6264 -0.1865 H 1 UNK 0.0778 21 H12 -0.6538 -0.0087 0.4628 H 1 UNK 0.0778 22 H13 -0.3223 -1.3871 1.4842 H 1 UNK 0.0778 @BOND 1 6 1 1 2 6 5 1 3 1 2 1 4 5 4 1 5 2 3 1 6 4 3 1 7 4 8 1 8 4 7 1 9 2 9 1 10 2 10 1 11 3 11 1 12 3 12 1 13 5 13 1 14 5 14 1 15 6 15 1 16 6 16 1 17 7 17 1 18 7 18 1 19 7 19 1 20 8 20 1 21 8 21 1 22 8 22 1 @MOLECULE FDBF04164 25 25 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.6330 -2.5810 -2.2570 O.3 1 UNK -0.3693 2 C 1.3800 -3.2030 -1.0000 C.3 1 UNK 0.0878 3 C1 1.8800 -2.3300 0.1410 C.3 1 UNK -0.0063 4 N 1.2310 -0.9420 0.0860 N.4 1 UNK 0.2442 5 C2 1.4050 -0.3570 -1.3210 C.3 1 UNK -0.0063 6 C3 0.9320 -1.3450 -2.3760 C.3 1 UNK 0.0878 7 C4 1.9490 -0.0290 1.0850 C.3 1 UNK -0.0411 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 -0.0331 10 H 1.8834 -4.1466 -0.9672 H 1 UNK 0.0613 11 H1 0.3247 -3.3418 -0.8906 H 1 UNK 0.0613 12 H2 2.9419 -2.2245 0.0632 H 1 UNK 0.0838 13 H3 1.6201 -2.7947 1.0691 H 1 UNK 0.0838 14 H4 0.8319 0.5431 -1.4006 H 1 UNK 0.0838 15 H5 2.4426 -0.1517 -1.4824 H 1 UNK 0.0838 16 H6 -0.1156 -1.5213 -2.2480 H 1 UNK 0.0613 17 H7 1.1226 -0.9325 -3.3447 H 1 UNK 0.0613 18 H8 2.9865 0.0320 0.8305 H 1 UNK 0.0778 19 H9 1.8468 -0.4299 2.0718 H 1 UNK 0.0778 20 H10 1.5152 0.9485 1.0504 H 1 UNK 0.0778 21 H11 -1.8370 0.3770 0.7932 H 1 UNK 0.0281 22 H12 -0.7190 0.8423 -0.4663 H 1 UNK 0.0281 23 H13 -0.2616 1.0062 1.2121 H 1 UNK 0.0281 24 H14 -0.3263 -1.4268 1.4672 H 1 UNK 0.0812 25 H15 -0.7842 -1.5920 -0.2097 H 1 UNK 0.0812 @BOND 1 6 1 1 2 6 5 1 3 1 2 1 4 5 4 1 5 2 3 1 6 4 3 1 7 4 9 1 8 4 7 1 9 9 8 1 10 2 10 1 11 2 11 1 12 3 12 1 13 3 13 1 14 5 14 1 15 5 15 1 16 6 16 1 17 6 17 1 18 7 18 1 19 7 19 1 20 7 20 1 21 8 21 1 22 8 22 1 23 8 23 1 24 9 24 1 25 9 25 1 @MOLECULE FDBF04165 32 33 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.6330 -2.5810 -2.2570 O.3 1 UNK -0.3693 2 C 1.3800 -3.2030 -1.0000 C.3 1 UNK 0.0878 3 C1 1.8800 -2.3300 0.1410 C.3 1 UNK -0.0059 4 N 1.2310 -0.9420 0.0860 N.4 1 UNK 0.2477 5 C2 1.4050 -0.3570 -1.3210 C.3 1 UNK -0.0059 6 C3 0.9320 -1.3450 -2.3760 C.3 1 UNK 0.0878 7 C4 1.9490 -0.0290 1.0850 C.3 1 UNK -0.0031 8 Br 3.8220 -2.1760 2.5310 Br 1 UNK -0.0498 9 C5 4.3480 -0.7670 1.3760 C.ar 1 UNK 0.0261 10 C6 3.4190 0.1020 0.8100 C.ar 1 UNK 0.0111 11 C7 3.8350 1.1270 -0.0350 C.ar 1 UNK -0.0525 12 C8 5.1920 1.2840 -0.3160 C.ar 1 UNK -0.0613 13 C9 6.1270 0.4160 0.2480 C.ar 1 UNK -0.0607 14 C10 5.7050 -0.6090 1.0940 C.ar 1 UNK -0.0473 15 C11 -0.2400 -0.9950 0.4920 C.3 1 UNK -0.0408 16 H 1.8834 -4.1466 -0.9672 H 1 UNK 0.0613 17 H1 0.3247 -3.3418 -0.8906 H 1 UNK 0.0613 18 H2 2.9419 -2.2245 0.0632 H 1 UNK 0.0838 19 H3 1.6201 -2.7947 1.0691 H 1 UNK 0.0838 20 H4 0.8319 0.5431 -1.4006 H 1 UNK 0.0838 21 H5 2.4426 -0.1517 -1.4824 H 1 UNK 0.0838 22 H6 -0.1156 -1.5213 -2.2480 H 1 UNK 0.0613 23 H7 1.1226 -0.9325 -3.3447 H 1 UNK 0.0613 24 H8 1.8208 -0.4319 2.0679 H 1 UNK 0.0868 25 H9 1.5185 0.9463 0.9932 H 1 UNK 0.0868 26 H10 3.1421 1.7682 -0.4519 H 1 UNK 0.0622 27 H11 5.5046 2.0429 -0.9416 H 1 UNK 0.0618 28 H12 7.1309 0.5324 0.0392 H 1 UNK 0.0618 29 H13 6.3968 -1.2509 1.5116 H 1 UNK 0.0629 30 H14 -0.7747 -1.6264 -0.1865 H 1 UNK 0.0778 31 H15 -0.6538 -0.0087 0.4628 H 1 UNK 0.0778 32 H16 -0.3223 -1.3871 1.4842 H 1 UNK 0.0778 @BOND 1 6 1 1 2 6 5 1 3 1 2 1 4 5 4 1 5 2 3 1 6 12 11 ar 7 12 13 ar 8 11 10 ar 9 4 3 1 10 4 15 1 11 4 7 1 12 13 14 ar 13 10 7 1 14 10 9 ar 15 14 9 ar 16 9 8 1 17 2 16 1 18 2 17 1 19 3 18 1 20 3 19 1 21 5 20 1 22 5 21 1 23 6 22 1 24 6 23 1 25 7 24 1 26 7 25 1 27 11 26 1 28 12 27 1 29 13 28 1 30 14 29 1 31 15 30 1 32 15 31 1 33 15 32 1 @MOLECULE FDBF04166 32 33 0 0 0 SMALL GASTEIGER @ATOM 1 C -4.1840 1.5500 1.3980 C.3 1 UNK -0.0266 2 C1 -2.7390 1.6720 0.9510 C.3 1 UNK 0.0445 3 C2 -6.4480 0.5640 0.9330 C.3 1 UNK -0.0325 4 C3 -7.2370 -0.5060 0.1220 C.3 1 UNK -0.0290 5 C4 -7.3900 0.6130 -0.9470 C.3 1 UNK -0.0353 6 C5 -7.4280 1.5870 0.2730 C.3 1 UNK -0.0461 7 C6 -6.1390 0.7270 -1.8240 C.3 1 UNK -0.0494 8 C7 -4.9470 1.2040 -0.9850 C.3 1 UNK -0.0496 9 C8 -4.9880 0.6590 0.4550 C.3 1 UNK -0.0356 10 C9 -6.5100 -1.7710 -0.2830 C.3 1 UNK -0.0593 11 C10 -8.5520 -0.9210 0.7680 C.3 1 UNK -0.0593 12 O -2.1660 0.3720 0.9210 O.3 1 UNK -0.3950 13 H -4.2094 1.1281 2.3810 H 1 UNK 0.0290 14 H1 -4.6211 2.5266 1.3912 H 1 UNK 0.0290 15 H2 -2.6987 2.1070 -0.0257 H 1 UNK 0.0557 16 H3 -2.1964 2.2967 1.6295 H 1 UNK 0.0557 17 H4 -6.2917 0.5394 1.9912 H 1 UNK 0.0309 18 H5 -8.1441 0.6311 -1.7059 H 1 UNK 0.0306 19 H6 -8.3800 1.6821 0.7522 H 1 UNK 0.0271 20 H7 -7.2184 2.6333 0.1948 H 1 UNK 0.0271 21 H8 -5.9142 -0.2304 -2.2455 H 1 UNK 0.0268 22 H9 -6.3227 1.4353 -2.6047 H 1 UNK 0.0268 23 H10 -4.9584 2.2733 -0.9483 H 1 UNK 0.0268 24 H11 -4.0545 0.8375 -1.4476 H 1 UNK 0.0268 25 H12 -4.5480 -0.3163 0.4623 H 1 UNK 0.0304 26 H13 -7.1758 -2.4054 -0.8299 H 1 UNK 0.0235 27 H14 -6.1690 -2.2824 0.5929 H 1 UNK 0.0235 28 H15 -5.6715 -1.5191 -0.8981 H 1 UNK 0.0235 29 H16 -9.0341 -1.6545 0.1561 H 1 UNK 0.0235 30 H17 -9.1869 -0.0653 0.8661 H 1 UNK 0.0235 31 H18 -8.3590 -1.3348 1.7357 H 1 UNK 0.0235 32 H19 -2.6640 -0.1867 0.3039 H 1 UNK 0.2094 @BOND 1 7 8 1 2 7 5 1 3 8 9 1 4 5 4 1 5 5 6 1 6 10 4 1 7 4 11 1 8 4 3 1 9 6 3 1 10 9 3 1 11 9 1 1 12 12 2 1 13 2 1 1 14 1 13 1 15 1 14 1 16 2 15 1 17 2 16 1 18 3 17 1 19 5 18 1 20 6 19 1 21 6 20 1 22 7 21 1 23 7 22 1 24 8 23 1 25 8 24 1 26 9 25 1 27 10 26 1 28 10 27 1 29 10 28 1 30 11 29 1 31 11 30 1 32 11 31 1 33 12 32 1 @MOLECULE FDBF04167 23 23 0 0 0 SMALL GASTEIGER @ATOM 1 O -2.1660 0.3720 0.9210 O.3 1 UNK -0.3898 2 O1 1.6330 -2.5810 -2.2570 O.3 1 UNK -0.3693 3 C 1.3800 -3.2030 -1.0000 C.3 1 UNK 0.0878 4 C1 1.8800 -2.3300 0.1410 C.3 1 UNK -0.0077 5 N 1.2310 -0.9420 0.0860 N.4 1 UNK 0.2401 6 C2 1.4050 -0.3570 -1.3210 C.3 1 UNK -0.0077 7 C3 0.9320 -1.3450 -2.3760 C.3 1 UNK 0.0878 8 C4 -0.8060 0.4110 0.5090 C.3 1 UNK 0.0841 9 C5 -0.2400 -0.9950 0.4920 C.3 1 UNK -0.0080 10 H -2.5267 1.2724 0.9313 H 1 UNK 0.2096 11 H1 1.8834 -4.1466 -0.9672 H 1 UNK 0.0613 12 H2 0.3247 -3.3418 -0.8906 H 1 UNK 0.0613 13 H3 2.9419 -2.2245 0.0632 H 1 UNK 0.0837 14 H4 1.6201 -2.7947 1.0691 H 1 UNK 0.0837 15 H5 1.6967 -0.3322 0.7581 H 1 UNK 0.2036 16 H6 0.8319 0.5431 -1.4006 H 1 UNK 0.0837 17 H7 2.4426 -0.1517 -1.4824 H 1 UNK 0.0837 18 H8 -0.1156 -1.5213 -2.2480 H 1 UNK 0.0613 19 H9 1.1226 -0.9325 -3.3447 H 1 UNK 0.0613 20 H10 -0.7431 0.8322 -0.4726 H 1 UNK 0.0610 21 H11 -0.2443 1.0122 1.1931 H 1 UNK 0.0610 22 H12 -0.3263 -1.4268 1.4672 H 1 UNK 0.0837 23 H13 -0.7842 -1.5920 -0.2097 H 1 UNK 0.0837 @BOND 1 7 2 1 2 7 6 1 3 2 3 1 4 6 5 1 5 3 4 1 6 5 4 1 7 5 9 1 8 9 8 1 9 8 1 1 10 1 10 1 11 3 11 1 12 3 12 1 13 4 13 1 14 4 14 1 15 5 15 1 16 6 16 1 17 6 17 1 18 7 18 1 19 7 19 1 20 8 20 1 21 8 21 1 22 9 22 1 23 9 23 1 @MOLECULE FDBF04168 23 23 0 0 0 SMALL GASTEIGER @ATOM 1 O 7.4550 0.5600 -0.0200 O.3 1 UNK -0.4914 2 C 8.2040 1.4050 0.8520 C.3 1 UNK 0.0790 3 C1 1.9490 -0.0290 1.0850 C.3 1 UNK -0.0385 4 O1 5.5920 2.2890 -1.1440 O.3 1 UNK -0.4914 5 C2 5.6650 1.9910 -2.5370 C.3 1 UNK 0.0790 6 Br 3.8220 -2.1760 2.5310 Br 1 UNK -0.0499 7 C3 4.3480 -0.7670 1.3760 C.ar 1 UNK 0.0245 8 C4 3.4190 0.1020 0.8100 C.ar 1 UNK -0.0328 9 C5 3.8350 1.1270 -0.0350 C.ar 1 UNK -0.0123 10 C6 5.1920 1.2840 -0.3160 C.ar 1 UNK 0.1618 11 C7 6.1270 0.4160 0.2480 C.ar 1 UNK 0.1625 12 C8 5.7050 -0.6090 1.0940 C.ar 1 UNK -0.0021 13 H 9.2250 1.4314 0.5330 H 1 UNK 0.0660 14 H1 8.1520 1.0232 1.8502 H 1 UNK 0.0660 15 H2 7.7968 2.3942 0.8268 H 1 UNK 0.0660 16 H3 1.4176 0.7336 0.5549 H 1 UNK 0.0278 17 H4 1.7717 0.0769 2.1349 H 1 UNK 0.0278 18 H5 1.6099 -0.9908 0.7612 H 1 UNK 0.0278 19 H6 5.9895 2.8596 -3.0710 H 1 UNK 0.0660 20 H7 4.6989 1.6957 -2.8897 H 1 UNK 0.0660 21 H8 6.3614 1.1942 -2.6953 H 1 UNK 0.0660 22 H9 3.1421 1.7682 -0.4519 H 1 UNK 0.0658 23 H10 6.3968 -1.2509 1.5116 H 1 UNK 0.0666 @BOND 1 5 4 1 2 4 10 1 3 10 9 ar 4 10 11 ar 5 9 8 ar 6 1 11 1 7 1 2 1 8 11 12 ar 9 8 3 1 10 8 7 ar 11 12 7 ar 12 7 6 1 13 2 13 1 14 2 14 1 15 2 15 1 16 3 16 1 17 3 17 1 18 3 18 1 19 5 19 1 20 5 20 1 21 5 21 1 22 9 22 1 23 12 23 1 @MOLECULE FDBF04171 26 26 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.6330 -2.5810 -2.2570 O.3 1 UNK -0.3693 2 C 1.3800 -3.2030 -1.0000 C.3 1 UNK 0.0878 3 C1 1.8800 -2.3300 0.1410 C.3 1 UNK -0.0062 4 N 1.2310 -0.9420 0.0860 N.4 1 UNK 0.2460 5 C2 1.4050 -0.3570 -1.3210 C.3 1 UNK -0.0062 6 C3 0.9320 -1.3450 -2.3760 C.3 1 UNK 0.0878 7 O1 -2.1660 0.3720 0.9210 O.3 1 UNK -0.3898 8 C4 1.9490 -0.0290 1.0850 C.3 1 UNK -0.0410 9 C5 -0.8060 0.4110 0.5090 C.3 1 UNK 0.0841 10 C6 -0.2400 -0.9950 0.4920 C.3 1 UNK -0.0065 11 H 1.8834 -4.1466 -0.9672 H 1 UNK 0.0613 12 H1 0.3247 -3.3418 -0.8906 H 1 UNK 0.0613 13 H2 2.9419 -2.2245 0.0632 H 1 UNK 0.0838 14 H3 1.6201 -2.7947 1.0691 H 1 UNK 0.0838 15 H4 0.8319 0.5431 -1.4006 H 1 UNK 0.0838 16 H5 2.4426 -0.1517 -1.4824 H 1 UNK 0.0838 17 H6 -0.1156 -1.5213 -2.2480 H 1 UNK 0.0613 18 H7 1.1226 -0.9325 -3.3447 H 1 UNK 0.0613 19 H8 -2.5267 1.2724 0.9313 H 1 UNK 0.2096 20 H9 2.9865 0.0320 0.8305 H 1 UNK 0.0778 21 H10 1.8468 -0.4299 2.0718 H 1 UNK 0.0778 22 H11 1.5152 0.9485 1.0504 H 1 UNK 0.0778 23 H12 -0.7431 0.8322 -0.4726 H 1 UNK 0.0610 24 H13 -0.2443 1.0122 1.1931 H 1 UNK 0.0610 25 H14 -0.3263 -1.4268 1.4672 H 1 UNK 0.0838 26 H15 -0.7842 -1.5920 -0.2097 H 1 UNK 0.0838 @BOND 1 6 1 1 2 6 5 1 3 1 2 1 4 5 4 1 5 2 3 1 6 4 3 1 7 4 10 1 8 4 8 1 9 10 9 1 10 9 7 1 11 2 11 1 12 2 12 1 13 3 13 1 14 3 14 1 15 5 15 1 16 5 16 1 17 6 17 1 18 6 18 1 19 7 19 1 20 8 20 1 21 8 21 1 22 8 22 1 23 9 23 1 24 9 24 1 25 10 25 1 26 10 26 1 @MOLECULE FDBF04172 26 26 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.7390 1.6720 0.9510 C.3 1 UNK 0.0367 2 O 1.6330 -2.5810 -2.2570 O.3 1 UNK -0.3693 3 C1 1.3800 -3.2030 -1.0000 C.3 1 UNK 0.0878 4 C2 1.8800 -2.3300 0.1410 C.3 1 UNK -0.0077 5 N 1.2310 -0.9420 0.0860 N.4 1 UNK 0.2401 6 C3 1.4050 -0.3570 -1.3210 C.3 1 UNK -0.0077 7 C4 0.9320 -1.3450 -2.3760 C.3 1 UNK 0.0878 8 O1 -2.1660 0.3720 0.9210 O.3 1 UNK -0.3777 9 C5 -0.8060 0.4110 0.5090 C.3 1 UNK 0.0871 10 C6 -0.2400 -0.9950 0.4920 C.3 1 UNK -0.0078 11 H -3.7599 1.6047 1.2644 H 1 UNK 0.0524 12 H1 -2.6938 2.1043 -0.0267 H 1 UNK 0.0524 13 H2 -2.1948 2.2859 1.6379 H 1 UNK 0.0524 14 H3 1.8834 -4.1466 -0.9672 H 1 UNK 0.0613 15 H4 0.3247 -3.3418 -0.8906 H 1 UNK 0.0613 16 H5 2.9419 -2.2245 0.0632 H 1 UNK 0.0837 17 H6 1.6201 -2.7947 1.0691 H 1 UNK 0.0837 18 H7 1.6967 -0.3322 0.7581 H 1 UNK 0.2036 19 H8 0.8319 0.5431 -1.4006 H 1 UNK 0.0837 20 H9 2.4426 -0.1517 -1.4824 H 1 UNK 0.0837 21 H10 -0.1156 -1.5213 -2.2480 H 1 UNK 0.0613 22 H11 1.1226 -0.9325 -3.3447 H 1 UNK 0.0613 23 H12 -0.7431 0.8322 -0.4726 H 1 UNK 0.0613 24 H13 -0.2443 1.0122 1.1931 H 1 UNK 0.0613 25 H14 -0.3263 -1.4268 1.4672 H 1 UNK 0.0837 26 H15 -0.7842 -1.5920 -0.2097 H 1 UNK 0.0837 @BOND 1 7 2 1 2 7 6 1 3 2 3 1 4 6 5 1 5 3 4 1 6 5 4 1 7 5 10 1 8 10 9 1 9 9 8 1 10 8 1 1 11 1 11 1 12 1 12 1 13 1 13 1 14 3 14 1 15 3 15 1 16 4 16 1 17 4 17 1 18 5 18 1 19 6 19 1 20 6 20 1 21 7 21 1 22 7 22 1 23 9 23 1 24 9 24 1 25 10 25 1 26 10 26 1 @MOLECULE FDBF04173 35 36 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.9490 -0.0290 1.0850 C.3 1 UNK -0.0029 2 Br 3.8220 -2.1760 2.5310 Br 1 UNK -0.0498 3 C1 4.3480 -0.7670 1.3760 C.ar 1 UNK 0.0261 4 C2 3.4190 0.1020 0.8100 C.ar 1 UNK 0.0111 5 C3 3.8350 1.1270 -0.0350 C.ar 1 UNK -0.0525 6 C4 5.1920 1.2840 -0.3160 C.ar 1 UNK -0.0613 7 C5 6.1270 0.4160 0.2480 C.ar 1 UNK -0.0607 8 C6 5.7050 -0.6090 1.0940 C.ar 1 UNK -0.0473 9 O 1.6330 -2.5810 -2.2570 O.3 1 UNK -0.3693 10 C7 1.3800 -3.2030 -1.0000 C.3 1 UNK 0.0878 11 C8 1.8800 -2.3300 0.1410 C.3 1 UNK -0.0057 12 N 1.2310 -0.9420 0.0860 N.4 1 UNK 0.2496 13 C9 1.4050 -0.3570 -1.3210 C.3 1 UNK -0.0057 14 C10 0.9320 -1.3450 -2.3760 C.3 1 UNK 0.0878 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 -0.0325 17 H 1.8208 -0.4319 2.0679 H 1 UNK 0.0868 18 H1 1.5185 0.9463 0.9932 H 1 UNK 0.0868 19 H2 3.1421 1.7682 -0.4519 H 1 UNK 0.0622 20 H3 5.5046 2.0429 -0.9416 H 1 UNK 0.0618 21 H4 7.1309 0.5324 0.0392 H 1 UNK 0.0618 22 H5 6.3968 -1.2509 1.5116 H 1 UNK 0.0629 23 H6 1.8834 -4.1466 -0.9672 H 1 UNK 0.0613 24 H7 0.3247 -3.3418 -0.8906 H 1 UNK 0.0613 25 H8 2.9419 -2.2245 0.0632 H 1 UNK 0.0838 26 H9 1.6201 -2.7947 1.0691 H 1 UNK 0.0838 27 H10 0.8319 0.5431 -1.4006 H 1 UNK 0.0838 28 H11 2.4426 -0.1517 -1.4824 H 1 UNK 0.0838 29 H12 -0.1156 -1.5213 -2.2480 H 1 UNK 0.0613 30 H13 1.1226 -0.9325 -3.3447 H 1 UNK 0.0613 31 H14 -1.8370 0.3770 0.7932 H 1 UNK 0.0281 32 H15 -0.7190 0.8423 -0.4663 H 1 UNK 0.0281 33 H16 -0.2616 1.0062 1.2121 H 1 UNK 0.0281 34 H17 -0.3263 -1.4268 1.4672 H 1 UNK 0.0812 35 H18 -0.7842 -1.5920 -0.2097 H 1 UNK 0.0812 @BOND 1 14 9 1 2 14 13 1 3 9 10 1 4 13 12 1 5 10 11 1 6 6 5 ar 7 6 7 ar 8 5 4 ar 9 12 11 1 10 12 16 1 11 12 1 1 12 7 8 ar 13 16 15 1 14 4 1 1 15 4 3 ar 16 8 3 ar 17 3 2 1 18 1 17 1 19 1 18 1 20 5 19 1 21 6 20 1 22 7 21 1 23 8 22 1 24 10 23 1 25 10 24 1 26 11 25 1 27 11 26 1 28 13 27 1 29 13 28 1 30 14 29 1 31 14 30 1 32 15 31 1 33 15 32 1 34 15 33 1 35 16 34 1 36 16 35 1 @MOLECULE FDBF04174 29 29 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.7390 1.6720 0.9510 C.3 1 UNK 0.0367 2 O 1.6330 -2.5810 -2.2570 O.3 1 UNK -0.3693 3 C1 1.3800 -3.2030 -1.0000 C.3 1 UNK 0.0878 4 C2 1.8800 -2.3300 0.1410 C.3 1 UNK -0.0062 5 N 1.2310 -0.9420 0.0860 N.4 1 UNK 0.2460 6 C3 1.4050 -0.3570 -1.3210 C.3 1 UNK -0.0062 7 C4 0.9320 -1.3450 -2.3760 C.3 1 UNK 0.0878 8 O1 -2.1660 0.3720 0.9210 O.3 1 UNK -0.3777 9 C5 1.9490 -0.0290 1.0850 C.3 1 UNK -0.0410 10 C6 -0.8060 0.4110 0.5090 C.3 1 UNK 0.0872 11 C7 -0.2400 -0.9950 0.4920 C.3 1 UNK -0.0062 12 H -3.7599 1.6047 1.2644 H 1 UNK 0.0524 13 H1 -2.6938 2.1043 -0.0267 H 1 UNK 0.0524 14 H2 -2.1948 2.2859 1.6379 H 1 UNK 0.0524 15 H3 1.8834 -4.1466 -0.9672 H 1 UNK 0.0613 16 H4 0.3247 -3.3418 -0.8906 H 1 UNK 0.0613 17 H5 2.9419 -2.2245 0.0632 H 1 UNK 0.0838 18 H6 1.6201 -2.7947 1.0691 H 1 UNK 0.0838 19 H7 0.8319 0.5431 -1.4006 H 1 UNK 0.0838 20 H8 2.4426 -0.1517 -1.4824 H 1 UNK 0.0838 21 H9 -0.1156 -1.5213 -2.2480 H 1 UNK 0.0613 22 H10 1.1226 -0.9325 -3.3447 H 1 UNK 0.0613 23 H11 2.9865 0.0320 0.8305 H 1 UNK 0.0778 24 H12 1.8468 -0.4299 2.0718 H 1 UNK 0.0778 25 H13 1.5152 0.9485 1.0504 H 1 UNK 0.0778 26 H14 -0.7431 0.8322 -0.4726 H 1 UNK 0.0613 27 H15 -0.2443 1.0122 1.1931 H 1 UNK 0.0613 28 H16 -0.3263 -1.4268 1.4672 H 1 UNK 0.0838 29 H17 -0.7842 -1.5920 -0.2097 H 1 UNK 0.0838 @BOND 1 7 2 1 2 7 6 1 3 2 3 1 4 6 5 1 5 3 4 1 6 5 4 1 7 5 11 1 8 5 9 1 9 11 10 1 10 10 8 1 11 8 1 1 12 1 12 1 13 1 13 1 14 1 14 1 15 3 15 1 16 3 16 1 17 4 17 1 18 4 18 1 19 6 19 1 20 6 20 1 21 7 21 1 22 7 22 1 23 9 23 1 24 9 24 1 25 9 25 1 26 10 26 1 27 10 27 1 28 11 28 1 29 11 29 1 @MOLECULE FDBF04175 25 26 0 0 0 SMALL GASTEIGER @ATOM 1 C -6.4480 0.5640 0.9330 C.3 1 UNK -0.0354 2 C1 -7.2370 -0.5060 0.1220 C.3 1 UNK -0.0292 3 C2 -7.3900 0.6130 -0.9470 C.3 1 UNK -0.0354 4 C3 -7.4280 1.5870 0.2730 C.3 1 UNK -0.0464 5 C4 -6.1390 0.7270 -1.8240 C.3 1 UNK -0.0497 6 C5 -4.9470 1.2040 -0.9850 C.3 1 UNK -0.0525 7 C6 -4.9880 0.6590 0.4550 C.3 1 UNK -0.0497 8 C7 -6.5100 -1.7710 -0.2830 C.3 1 UNK -0.0593 9 C8 -8.5520 -0.9210 0.7680 C.3 1 UNK -0.0593 10 H -6.2917 0.5394 1.9912 H 1 UNK 0.0306 11 H1 -8.1441 0.6311 -1.7059 H 1 UNK 0.0306 12 H2 -7.0202 2.5599 0.0937 H 1 UNK 0.0271 13 H3 -8.3363 1.9117 0.7362 H 1 UNK 0.0271 14 H4 -6.3213 1.4291 -2.6106 H 1 UNK 0.0268 15 H5 -5.9133 -0.2337 -2.2376 H 1 UNK 0.0268 16 H6 -4.9584 2.2733 -0.9483 H 1 UNK 0.0265 17 H7 -4.0545 0.8375 -1.4476 H 1 UNK 0.0265 18 H8 -4.5417 -0.3131 0.4801 H 1 UNK 0.0268 19 H9 -4.4468 1.3199 1.0993 H 1 UNK 0.0268 20 H10 -5.5779 -1.5153 -0.7421 H 1 UNK 0.0235 21 H11 -7.1106 -2.3208 -0.9772 H 1 UNK 0.0235 22 H12 -6.3278 -2.3708 0.5841 H 1 UNK 0.0235 23 H13 -9.0934 -0.0480 1.0674 H 1 UNK 0.0235 24 H14 -8.3519 -1.5283 1.6259 H 1 UNK 0.0235 25 H15 -9.1347 -1.4783 0.0646 H 1 UNK 0.0235 @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 4 1 8 3 5 1 9 5 6 1 10 6 7 1 11 1 10 1 12 3 11 1 13 4 12 1 14 4 13 1 15 5 14 1 16 5 15 1 17 6 16 1 18 6 17 1 19 7 18 1 20 7 19 1 21 8 20 1 22 8 21 1 23 8 22 1 24 9 23 1 25 9 24 1 26 9 25 1 @MOLECULE FDBF04176 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 O 4.3040 1.6450 0.0860 O.2 1 UNK -0.3002 2 C 4.4030 0.4420 -0.1550 C.2 1 UNK 0.1298 3 S 7.1210 0.7270 -0.5330 S.3 1 UNK -0.1709 4 C1 5.7100 -0.3230 -0.1170 C.3 1 UNK 0.0461 5 H 3.5443 -0.0765 -0.3974 H 1 UNK 0.1035 6 H1 8.2637 -0.0087 -0.4835 H 1 UNK 0.1020 7 H2 5.8511 -0.7172 0.8677 H 1 UNK 0.0448 8 H3 5.6556 -1.1068 -0.8434 H 1 UNK 0.0448 @BOND 1 3 4 1 2 2 4 1 3 2 1 2 4 2 5 1 5 3 6 1 6 4 7 1 7 4 8 1 @MOLECULE FDBF04177 21 20 0 0 0 SMALL GASTEIGER @ATOM 1 N 3.8480 -0.2800 -0.2990 N.4 1 UNK 0.2327 2 C 5.2940 -0.2900 -0.5300 C.3 1 UNK -0.0433 3 C1 1.9140 -1.5300 0.6220 C.3 1 UNK 0.0920 4 O 1.5970 -2.7670 1.2650 O.3 1 UNK -0.3868 5 C2 1.1270 -1.4590 -0.6930 C.3 1 UNK -0.0339 6 C3 3.4300 -1.4860 0.4020 C.3 1 UNK -0.0061 7 C4 3.4640 0.9160 0.4550 C.3 1 UNK -0.0433 8 H 3.3755 -0.2599 -1.2027 H 1 UNK 0.2029 9 H1 5.8052 -0.3111 0.4098 H 1 UNK 0.0777 10 H2 5.5751 0.5904 -1.0693 H 1 UNK 0.0777 11 H3 5.5583 -1.1566 -1.0993 H 1 UNK 0.0777 12 H4 1.6407 -0.6814 1.2137 H 1 UNK 0.0644 13 H5 1.8615 -3.5052 0.6941 H 1 UNK 0.2100 14 H6 1.3812 -2.2980 -1.3065 H 1 UNK 0.0256 15 H7 1.3728 -0.5535 -1.2073 H 1 UNK 0.0256 16 H8 0.0781 -1.4760 -0.4823 H 1 UNK 0.0256 17 H9 3.9177 -1.5181 1.3539 H 1 UNK 0.0840 18 H10 3.6995 -2.3275 -0.2014 H 1 UNK 0.0840 19 H11 3.9524 0.9095 1.4070 H 1 UNK 0.0777 20 H12 2.4036 0.9222 0.5981 H 1 UNK 0.0777 21 H13 3.7556 1.7898 -0.0895 H 1 UNK 0.0777 @BOND 1 5 3 1 2 2 1 1 3 1 6 1 4 1 7 1 5 6 3 1 6 3 4 1 7 1 8 1 8 2 9 1 9 2 10 1 10 2 11 1 11 3 12 1 12 4 13 1 13 5 14 1 14 5 15 1 15 5 16 1 16 6 17 1 17 6 18 1 18 7 19 1 19 7 20 1 20 7 21 1 @MOLECULE FDBF04178 36 38 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.4260 -3.2520 -0.0710 C.3 1 UNK -0.0428 2 N 0.1500 -1.8260 -0.2730 N.4 1 UNK 0.2357 3 C1 1.3810 -1.0370 -0.5250 C.3 1 UNK -0.0139 4 C2 1.0480 0.4610 -0.7340 C.3 1 UNK 0.0066 5 C3 -0.0220 0.6690 -1.8140 C.3 1 UNK -0.0400 6 C4 -1.2370 -0.2220 -1.5900 C.3 1 UNK -0.0121 7 C5 -0.8240 -1.6760 -1.3690 C.3 1 UNK -0.0319 8 C6 2.3170 1.2450 -1.1100 C.3 1 UNK -0.0160 9 C7 3.4790 0.9770 -0.1930 C.ar 1 UNK -0.0021 10 C8 3.5240 -0.1730 0.6100 C.ar 1 UNK -0.0354 11 C9 2.3790 -1.1550 0.6520 C.3 1 UNK 0.0162 12 C10 4.6380 -0.3910 1.4360 C.ar 1 UNK -0.0579 13 C11 5.7050 0.5070 1.4450 C.ar 1 UNK -0.0580 14 C12 5.6680 1.6350 0.6320 C.ar 1 UNK -0.0199 15 C13 4.5630 1.8680 -0.1850 C.ar 1 UNK 0.1203 16 O 4.5650 2.9790 -0.9780 O.3 1 UNK -0.5065 17 H -0.4925 -3.7715 0.1059 H 1 UNK 0.0778 18 H1 1.0729 -3.3741 0.7725 H 1 UNK 0.0778 19 H2 0.8990 -3.6509 -0.9440 H 1 UNK 0.0778 20 H3 -0.2464 -1.4498 0.5882 H 1 UNK 0.2033 21 H4 1.8267 -1.4374 -1.4115 H 1 UNK 0.0857 22 H5 0.6578 0.8278 0.1923 H 1 UNK 0.0359 23 H6 -0.3356 1.6919 -1.7976 H 1 UNK 0.0272 24 H7 0.4075 0.4119 -2.7597 H 1 UNK 0.0272 25 H8 -1.8731 -0.1667 -2.4486 H 1 UNK 0.0317 26 H9 -1.7511 0.1203 -0.7162 H 1 UNK 0.0317 27 H10 -0.3857 -2.0490 -2.2710 H 1 UNK 0.0814 28 H11 -1.7018 -2.2261 -1.1012 H 1 UNK 0.0814 29 H12 2.0922 2.2906 -1.0758 H 1 UNK 0.0319 30 H13 2.6072 0.9252 -2.0890 H 1 UNK 0.0319 31 H14 2.7878 -2.1438 0.6443 H 1 UNK 0.0368 32 H15 1.8251 -0.9348 1.5406 H 1 UNK 0.0368 33 H16 4.6677 -1.2249 2.0432 H 1 UNK 0.0620 34 H17 6.5204 0.3349 2.0537 H 1 UNK 0.0619 35 H18 6.4581 2.2989 0.6337 H 1 UNK 0.0654 36 H19 3.8338 3.1576 -1.5361 H 1 UNK 0.2921 @BOND 1 5 6 1 2 5 4 1 3 6 7 1 4 7 2 1 5 8 4 1 6 8 9 1 7 16 15 1 8 4 3 1 9 3 2 1 10 3 11 1 11 2 1 1 12 9 15 ar 13 9 10 ar 14 15 14 ar 15 10 11 1 16 10 12 ar 17 14 13 ar 18 12 13 ar 19 1 17 1 20 1 18 1 21 1 19 1 22 2 20 1 23 3 21 1 24 4 22 1 25 5 23 1 26 5 24 1 27 6 25 1 28 6 26 1 29 7 27 1 30 7 28 1 31 8 29 1 32 8 30 1 33 11 31 1 34 11 32 1 35 12 33 1 36 13 34 1 37 14 35 1 38 16 36 1 @MOLECULE FDBF04180 20 19 0 0 0 SMALL GASTEIGER @ATOM 1 C -4.1860 2.6130 0.2600 C.3 1 UNK 0.0170 2 C1 -5.4800 2.9900 -0.4310 C.3 1 UNK -0.0507 3 C2 -3.7260 1.0520 2.0990 C.3 1 UNK 0.0170 4 C3 -4.7320 1.6030 3.0900 C.3 1 UNK -0.0507 5 N -4.2530 1.1970 0.7140 N.3 1 UNK -0.1867 6 S -3.7170 0.0220 -0.4440 S.3 1 UNK -0.0207 7 O -4.2060 0.4110 -1.7540 O.3 1 UNK -0.2667 8 O1 -4.0030 -1.3050 0.0700 O.3 1 UNK -0.2667 9 H -4.0357 3.2508 1.1058 H 1 UNK 0.0441 10 H1 -3.3723 2.7269 -0.4255 H 1 UNK 0.0441 11 H2 -6.2954 2.8769 0.2525 H 1 UNK 0.0243 12 H3 -5.6320 2.3518 -1.2763 H 1 UNK 0.0243 13 H4 -5.4267 4.0076 -0.7574 H 1 UNK 0.0243 14 H5 -2.8068 1.5924 2.1880 H 1 UNK 0.0441 15 H6 -3.5560 0.0161 2.3063 H 1 UNK 0.0441 16 H7 -4.9039 2.6390 2.8850 H 1 UNK 0.0243 17 H8 -4.3500 1.4946 4.0836 H 1 UNK 0.0243 18 H9 -5.6522 1.0643 3.0010 H 1 UNK 0.0243 19 H10 -3.9140 -0.2374 -2.4137 H 1 UNK 0.2433 20 H11 -3.7069 -1.9706 -0.5705 H 1 UNK 0.2433 @BOND 1 7 6 1 2 6 8 1 3 6 5 1 4 2 1 1 5 1 5 1 6 5 3 1 7 3 4 1 8 1 9 1 9 1 10 1 10 2 11 1 11 2 12 1 12 2 13 1 13 3 14 1 14 3 15 1 15 4 16 1 16 4 17 1 17 4 18 1 18 7 19 1 19 8 20 1 @MOLECULE FDBF04182 33 35 0 0 0 SMALL GASTEIGER @ATOM 1 N 0.1500 -1.8260 -0.2730 N.4 1 UNK 0.2296 2 C 1.3810 -1.0370 -0.5250 C.3 1 UNK -0.0154 3 C1 1.0480 0.4610 -0.7340 C.3 1 UNK 0.0066 4 C2 -0.0220 0.6690 -1.8140 C.3 1 UNK -0.0400 5 C3 -1.2370 -0.2220 -1.5900 C.3 1 UNK -0.0121 6 C4 -0.8240 -1.6760 -1.3690 C.3 1 UNK -0.0334 7 C5 2.3170 1.2450 -1.1100 C.3 1 UNK -0.0160 8 C6 3.4790 0.9770 -0.1930 C.ar 1 UNK -0.0021 9 C7 3.5240 -0.1730 0.6100 C.ar 1 UNK -0.0354 10 C8 2.3790 -1.1550 0.6520 C.3 1 UNK 0.0161 11 C9 4.6380 -0.3910 1.4360 C.ar 1 UNK -0.0579 12 C10 5.7050 0.5070 1.4450 C.ar 1 UNK -0.0580 13 C11 5.6680 1.6350 0.6320 C.ar 1 UNK -0.0199 14 C12 4.5630 1.8680 -0.1850 C.ar 1 UNK 0.1203 15 O 4.5650 2.9790 -0.9780 O.3 1 UNK -0.5065 16 H -0.2771 -1.5047 0.5958 H 1 UNK 0.2016 17 H1 0.4093 -2.8104 -0.2090 H 1 UNK 0.2016 18 H2 1.8267 -1.4374 -1.4115 H 1 UNK 0.0856 19 H3 0.6578 0.8278 0.1923 H 1 UNK 0.0359 20 H4 0.4023 0.4413 -2.7695 H 1 UNK 0.0272 21 H5 -0.3454 1.6879 -1.7680 H 1 UNK 0.0272 22 H6 -1.8731 -0.1667 -2.4486 H 1 UNK 0.0317 23 H7 -1.7511 0.1203 -0.7162 H 1 UNK 0.0317 24 H8 -1.6967 -2.2485 -1.1332 H 1 UNK 0.0814 25 H9 -0.3576 -2.0216 -2.2679 H 1 UNK 0.0814 26 H10 2.0922 2.2906 -1.0758 H 1 UNK 0.0319 27 H11 2.6072 0.9252 -2.0890 H 1 UNK 0.0319 28 H12 2.7878 -2.1438 0.6443 H 1 UNK 0.0368 29 H13 1.8251 -0.9348 1.5406 H 1 UNK 0.0368 30 H14 4.6677 -1.2249 2.0432 H 1 UNK 0.0620 31 H15 6.5204 0.3349 2.0537 H 1 UNK 0.0619 32 H16 6.4581 2.2989 0.6337 H 1 UNK 0.0654 33 H17 3.8338 3.1576 -1.5361 H 1 UNK 0.2921 @BOND 1 1 2 1 2 1 6 1 3 2 3 1 4 2 10 1 5 3 4 1 6 3 7 1 7 4 5 1 8 5 6 1 9 7 8 1 10 8 9 ar 11 8 14 ar 12 9 10 1 13 9 11 ar 14 11 12 ar 15 12 13 ar 16 13 14 ar 17 14 15 1 18 1 16 1 19 1 17 1 20 2 18 1 21 3 19 1 22 4 20 1 23 4 21 1 24 5 22 1 25 5 23 1 26 6 24 1 27 6 25 1 28 7 26 1 29 7 27 1 30 10 28 1 31 10 29 1 32 11 30 1 33 12 31 1 34 13 32 1 35 15 33 1 @MOLECULE FDBF04183 23 24 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.2890 1.6590 -0.3430 C.3 1 UNK 0.0119 2 O -0.7160 -3.1270 0.7310 O.2 1 UNK -0.2865 3 C1 -1.2760 -2.0630 0.4950 C.2 1 UNK 0.1982 4 C2 -0.5700 -0.7630 0.6410 C.3 1 UNK 0.0458 5 C3 -1.2510 0.4440 0.3610 C.3 1 UNK 0.0525 6 N -2.6010 0.4030 -0.0570 N.4 1 UNK -0.3489 7 C4 -3.2350 -0.8200 -0.1850 C.3 1 UNK 0.0173 8 C5 -2.6910 -2.0190 0.0520 C.3 1 UNK 0.0607 9 C6 -0.5280 1.6400 0.5190 C.3 1 UNK -0.0375 10 C7 0.8070 1.6350 0.9350 C.3 1 UNK -0.0598 11 C8 1.4540 0.4330 1.2040 C.3 1 UNK -0.0610 12 C9 0.7680 -0.7680 1.0590 C.3 1 UNK -0.0489 13 O1 -2.7380 -4.2510 -0.5020 O.co2 1 UNK -0.5445 14 C10 -3.5170 -3.2110 -0.1370 C.2 1 UNK 0.0767 15 O2 -4.7260 -3.2470 0.0150 O.co2 1 UNK -0.5445 16 H -4.2950 1.4540 -0.6445 H 1 UNK 0.0456 17 H1 -2.7787 2.1740 -1.1299 H 1 UNK 0.0456 18 H2 -3.2974 2.2692 0.5359 H 1 UNK 0.0456 19 H3 -4.2201 -0.8060 -0.4922 H 1 UNK 0.0817 20 H4 -0.9927 2.5405 0.3237 H 1 UNK 0.0638 21 H5 1.3147 2.5270 1.0430 H 1 UNK 0.0618 22 H6 2.4396 0.4327 1.5101 H 1 UNK 0.0618 23 H7 1.2434 -1.6619 1.2589 H 1 UNK 0.0625 @BOND 1 13 14 ar 2 1 6 1 3 7 6 1 4 7 8 1 5 14 15 ar 6 14 8 1 7 6 5 1 8 8 3 1 9 5 9 1 10 5 4 1 11 3 4 1 12 3 2 2 13 9 10 1 14 4 12 1 15 10 11 1 16 12 11 1 17 1 16 1 18 1 17 1 19 1 18 1 20 7 19 1 21 9 20 1 22 10 21 1 23 11 22 1 24 12 23 1 @MOLECULE FDBF04184 32 33 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.7430 1.7100 -1.8200 C.3 1 UNK -0.0287 2 C1 -4.4140 3.0480 -2.1530 C.3 1 UNK -0.0610 3 C2 -2.6190 1.4290 -2.8230 C.3 1 UNK -0.0610 4 C3 -3.2890 1.6590 -0.3430 C.3 1 UNK 0.0256 5 O -0.7160 -3.1270 0.7310 O.2 1 UNK -0.2865 6 C4 -1.2760 -2.0630 0.4950 C.2 1 UNK 0.1982 7 C5 -0.5700 -0.7630 0.6410 C.3 1 UNK 0.0458 8 C6 -1.2510 0.4440 0.3610 C.3 1 UNK 0.0527 9 N -2.6010 0.4030 -0.0570 N.4 1 UNK -0.3456 10 C7 -3.2350 -0.8200 -0.1850 C.3 1 UNK 0.0176 11 C8 -2.6910 -2.0190 0.0520 C.3 1 UNK 0.0607 12 C9 -0.5280 1.6400 0.5190 C.3 1 UNK -0.0375 13 C10 0.8070 1.6350 0.9350 C.3 1 UNK -0.0598 14 C11 1.4540 0.4330 1.2040 C.3 1 UNK -0.0610 15 C12 0.7680 -0.7680 1.0590 C.3 1 UNK -0.0489 16 O1 -2.7380 -4.2510 -0.5020 O.co2 1 UNK -0.5445 17 C13 -3.5170 -3.2110 -0.1370 C.2 1 UNK 0.0767 18 O2 -4.7260 -3.2470 0.0150 O.co2 1 UNK -0.5445 19 H -4.4549 0.9176 -1.9210 H 1 UNK 0.0313 20 H1 -3.7011 3.8395 -2.0516 H 1 UNK 0.0233 21 H2 -5.2300 3.2147 -1.4813 H 1 UNK 0.0233 22 H3 -4.7791 3.0234 -3.1585 H 1 UNK 0.0233 23 H4 -1.8805 2.2005 -2.7565 H 1 UNK 0.0233 24 H5 -3.0225 1.4060 -3.8137 H 1 UNK 0.0233 25 H6 -2.1691 0.4844 -2.5991 H 1 UNK 0.0233 26 H7 -4.1469 1.7418 0.2911 H 1 UNK 0.0494 27 H8 -2.6141 2.4695 -0.1626 H 1 UNK 0.0494 28 H9 -4.2201 -0.8060 -0.4922 H 1 UNK 0.0817 29 H10 -0.9927 2.5405 0.3237 H 1 UNK 0.0638 30 H11 1.3147 2.5270 1.0430 H 1 UNK 0.0618 31 H12 2.4396 0.4327 1.5101 H 1 UNK 0.0618 32 H13 1.2434 -1.6619 1.2589 H 1 UNK 0.0625 @BOND 1 3 1 1 2 2 1 1 3 1 4 1 4 16 17 ar 5 4 9 1 6 10 9 1 7 10 11 1 8 17 18 ar 9 17 11 1 10 9 8 1 11 11 6 1 12 8 12 1 13 8 7 1 14 6 7 1 15 6 5 2 16 12 13 1 17 7 15 1 18 13 14 1 19 15 14 1 20 1 19 1 21 2 20 1 22 2 21 1 23 2 22 1 24 3 23 1 25 3 24 1 26 3 25 1 27 4 26 1 28 4 27 1 29 10 28 1 30 12 29 1 31 13 30 1 32 14 31 1 33 15 32 1 @MOLECULE FDBF04185 26 27 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.8790 0.4150 1.6480 C.3 1 UNK -0.0397 2 C1 -3.2890 1.6590 -0.3430 C.3 1 UNK 0.0119 3 O -0.7160 -3.1270 0.7310 O.2 1 UNK -0.2865 4 C2 -1.2760 -2.0630 0.4950 C.2 1 UNK 0.1982 5 C3 -0.5700 -0.7630 0.6410 C.3 1 UNK 0.0461 6 C4 -1.2510 0.4440 0.3610 C.3 1 UNK 0.0525 7 N -2.6010 0.4030 -0.0570 N.4 1 UNK -0.3489 8 C5 -3.2350 -0.8200 -0.1850 C.3 1 UNK 0.0173 9 C6 -2.6910 -2.0190 0.0520 C.3 1 UNK 0.0607 10 C7 -0.5280 1.6400 0.5190 C.3 1 UNK -0.0372 11 C8 0.8070 1.6350 0.9350 C.3 1 UNK -0.0569 12 C9 1.4540 0.4330 1.2040 C.3 1 UNK -0.0496 13 C10 0.7680 -0.7680 1.0590 C.3 1 UNK -0.0460 14 O1 -2.7380 -4.2510 -0.5020 O.co2 1 UNK -0.5445 15 C11 -3.5170 -3.2110 -0.1370 C.2 1 UNK 0.0767 16 O2 -4.7260 -3.2470 0.0150 O.co2 1 UNK -0.5445 17 H 3.2474 1.4180 1.7055 H 1 UNK 0.0278 18 H1 3.4645 -0.1403 0.9453 H 1 UNK 0.0278 19 H2 2.9466 -0.0456 2.6114 H 1 UNK 0.0278 20 H3 -4.2950 1.4540 -0.6445 H 1 UNK 0.0456 21 H4 -2.7787 2.1740 -1.1299 H 1 UNK 0.0456 22 H5 -3.2974 2.2692 0.5359 H 1 UNK 0.0456 23 H6 -4.2201 -0.8060 -0.4922 H 1 UNK 0.0817 24 H7 -0.9927 2.5405 0.3237 H 1 UNK 0.0638 25 H8 1.3147 2.5270 1.0430 H 1 UNK 0.0621 26 H9 1.2434 -1.6619 1.2589 H 1 UNK 0.0628 @BOND 1 14 15 ar 2 2 7 1 3 8 7 1 4 8 9 1 5 15 16 ar 6 15 9 1 7 7 6 1 8 9 4 1 9 6 10 1 10 6 5 1 11 4 5 1 12 4 3 2 13 10 11 1 14 5 13 1 15 11 12 1 16 13 12 1 17 12 1 1 18 1 17 1 19 1 18 1 20 1 19 1 21 2 20 1 22 2 21 1 23 2 22 1 24 8 23 1 25 10 24 1 26 11 25 1 27 13 26 1 @MOLECULE FDBF04186 18 17 0 0 0 SMALL GASTEIGER @ATOM 1 C -4.4530 1.8260 0.6380 C.3 1 UNK 0.0444 2 O -3.9570 1.7610 1.9710 O.3 1 UNK -0.3950 3 C1 -3.7430 1.7100 -1.8200 C.3 1 UNK -0.0447 4 C2 -4.4140 3.0480 -2.1530 C.3 1 UNK -0.0626 5 C3 -2.6190 1.4290 -2.8230 C.3 1 UNK -0.0626 6 C4 -3.2890 1.6590 -0.3430 C.3 1 UNK -0.0274 7 H -5.1661 1.0434 0.4833 H 1 UNK 0.0557 8 H1 -4.9252 2.7725 0.4767 H 1 UNK 0.0557 9 H2 -3.5294 0.9024 2.1154 H 1 UNK 0.2094 10 H3 -4.4549 0.9176 -1.9210 H 1 UNK 0.0296 11 H4 -3.7011 3.8395 -2.0516 H 1 UNK 0.0232 12 H5 -5.2300 3.2147 -1.4813 H 1 UNK 0.0232 13 H6 -4.7791 3.0234 -3.1585 H 1 UNK 0.0232 14 H7 -1.8805 2.2005 -2.7565 H 1 UNK 0.0232 15 H8 -3.0225 1.4060 -3.8137 H 1 UNK 0.0232 16 H9 -2.1691 0.4844 -2.5991 H 1 UNK 0.0232 17 H10 -2.5833 2.4454 -0.1742 H 1 UNK 0.0290 18 H11 -2.8560 0.6958 -0.1706 H 1 UNK 0.0290 @BOND 1 5 3 1 2 4 3 1 3 3 6 1 4 6 1 1 5 1 2 1 6 1 7 1 7 1 8 1 8 2 9 1 9 3 10 1 10 4 11 1 11 4 12 1 12 4 13 1 13 5 14 1 14 5 15 1 15 5 16 1 16 6 17 1 17 6 18 1 @MOLECULE FDBF04187 35 36 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.8790 0.4150 1.6480 C.3 1 UNK -0.0397 2 C1 -3.7430 1.7100 -1.8200 C.3 1 UNK -0.0287 3 C2 -4.4140 3.0480 -2.1530 C.3 1 UNK -0.0610 4 C3 -2.6190 1.4290 -2.8230 C.3 1 UNK -0.0610 5 C4 -3.2890 1.6590 -0.3430 C.3 1 UNK 0.0256 6 O -0.7160 -3.1270 0.7310 O.2 1 UNK -0.2865 7 C5 -1.2760 -2.0630 0.4950 C.2 1 UNK 0.1982 8 C6 -0.5700 -0.7630 0.6410 C.3 1 UNK 0.0461 9 C7 -1.2510 0.4440 0.3610 C.3 1 UNK 0.0528 10 N -2.6010 0.4030 -0.0570 N.4 1 UNK -0.3456 11 C8 -3.2350 -0.8200 -0.1850 C.3 1 UNK 0.0176 12 C9 -2.6910 -2.0190 0.0520 C.3 1 UNK 0.0607 13 C10 -0.5280 1.6400 0.5190 C.3 1 UNK -0.0372 14 C11 0.8070 1.6350 0.9350 C.3 1 UNK -0.0569 15 C12 1.4540 0.4330 1.2040 C.3 1 UNK -0.0496 16 C13 0.7680 -0.7680 1.0590 C.3 1 UNK -0.0460 17 O1 -2.7380 -4.2510 -0.5020 O.co2 1 UNK -0.5445 18 C14 -3.5170 -3.2110 -0.1370 C.2 1 UNK 0.0767 19 O2 -4.7260 -3.2470 0.0150 O.co2 1 UNK -0.5445 20 H 3.2474 1.4180 1.7055 H 1 UNK 0.0278 21 H1 3.4645 -0.1403 0.9453 H 1 UNK 0.0278 22 H2 2.9466 -0.0456 2.6114 H 1 UNK 0.0278 23 H3 -4.4549 0.9176 -1.9210 H 1 UNK 0.0313 24 H4 -3.7011 3.8395 -2.0516 H 1 UNK 0.0233 25 H5 -5.2300 3.2147 -1.4813 H 1 UNK 0.0233 26 H6 -4.7791 3.0234 -3.1585 H 1 UNK 0.0233 27 H7 -1.8805 2.2005 -2.7565 H 1 UNK 0.0233 28 H8 -3.0225 1.4060 -3.8137 H 1 UNK 0.0233 29 H9 -2.1691 0.4844 -2.5991 H 1 UNK 0.0233 30 H10 -4.1469 1.7418 0.2911 H 1 UNK 0.0494 31 H11 -2.6141 2.4695 -0.1626 H 1 UNK 0.0494 32 H12 -4.2201 -0.8060 -0.4922 H 1 UNK 0.0817 33 H13 -0.9927 2.5405 0.3237 H 1 UNK 0.0638 34 H14 1.3147 2.5270 1.0430 H 1 UNK 0.0621 35 H15 1.2434 -1.6619 1.2589 H 1 UNK 0.0628 @BOND 1 4 2 1 2 3 2 1 3 2 5 1 4 17 18 ar 5 5 10 1 6 11 10 1 7 11 12 1 8 18 19 ar 9 18 12 1 10 10 9 1 11 12 7 1 12 9 13 1 13 9 8 1 14 7 8 1 15 7 6 2 16 13 14 1 17 8 16 1 18 14 15 1 19 16 15 1 20 15 1 1 21 1 20 1 22 1 21 1 23 1 22 1 24 2 23 1 25 3 24 1 26 3 25 1 27 3 26 1 28 4 27 1 29 4 28 1 30 4 29 1 31 5 30 1 32 5 31 1 33 11 32 1 34 13 33 1 35 14 34 1 36 16 35 1 @MOLECULE FDBF04188 19 19 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.4860 9.2740 -0.3570 C.3 1 UNK 0.0124 2 C1 -4.6850 8.8210 -1.5040 C.3 1 UNK -0.0357 3 C2 -5.1470 8.3260 -0.1160 C.3 1 UNK -0.0357 4 C3 -3.8940 7.7990 0.6100 C.3 1 UNK 0.0147 5 N -2.8340 8.4530 -0.1340 N.am 1 UNK -0.3017 6 C4 -3.1580 9.0150 -1.4290 C.3 1 UNK 0.0147 7 C5 -1.5810 8.5320 0.3780 C.2 1 UNK 0.2125 8 O -1.2970 8.0160 1.4470 O.2 1 UNK -0.2759 9 H -0.8757 9.6711 -1.2710 H 1 UNK 0.0323 10 H1 0.3171 8.6011 -0.5742 H 1 UNK 0.0323 11 H2 -0.1251 10.0745 0.2545 H 1 UNK 0.0323 12 H3 -4.9267 8.0951 -2.2520 H 1 UNK 0.0281 13 H4 -5.1735 9.7367 -1.7645 H 1 UNK 0.0281 14 H5 -5.8662 7.5414 -0.2256 H 1 UNK 0.0281 15 H6 -5.6078 9.1163 0.4391 H 1 UNK 0.0281 16 H7 -3.8867 8.0907 1.6394 H 1 UNK 0.0464 17 H8 -3.8182 6.7319 0.6319 H 1 UNK 0.0464 18 H9 -2.8971 10.0516 -1.4769 H 1 UNK 0.0464 19 H10 -2.6293 8.5555 -2.2378 H 1 UNK 0.0464 @BOND 1 2 6 1 2 2 3 1 3 6 5 1 4 1 7 1 5 5 7 am 6 5 4 1 7 3 4 1 8 7 8 2 9 1 9 1 10 1 10 1 11 1 11 1 12 2 12 1 13 2 13 1 14 3 14 1 15 3 15 1 16 4 16 1 17 4 17 1 18 6 18 1 19 6 19 1 @MOLECULE FDBF04189 19 20 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.2380 -3.8460 0.3390 C.ar 1 UNK 0.0531 2 C1 2.8410 -3.8620 0.3150 C.ar 1 UNK 0.0658 3 N 2.4240 -5.1400 0.3700 N.ar 1 UNK -0.3444 4 C2 3.5140 -5.9220 0.4450 C.ar 1 UNK 0.0938 5 N1 4.6070 -5.1400 0.4200 N.ar 1 UNK -0.2436 6 C3 -0.2330 -1.6720 0.1580 C.ar 1 UNK -0.0611 7 C4 0.5820 -2.8060 0.1930 C.ar 1 UNK -0.0526 8 C5 1.9710 -2.6650 0.2450 C.ar 1 UNK -0.0002 9 C6 2.5390 -1.3880 0.2330 C.ar 1 UNK -0.0526 10 C7 1.7210 -0.2560 0.2010 C.ar 1 UNK -0.0611 11 C8 0.3300 -0.3930 0.1780 C.ar 1 UNK -0.0617 12 H 4.8555 -3.0199 0.3025 H 1 UNK 0.0851 13 H1 1.4886 -5.4469 0.3575 H 1 UNK 0.1668 14 H2 3.5123 -6.9519 0.5109 H 1 UNK 0.1027 15 H3 -1.2586 -1.7795 0.1171 H 1 UNK 0.0618 16 H4 0.1585 -3.7470 0.1805 H 1 UNK 0.0624 17 H5 3.5653 -1.2811 0.2478 H 1 UNK 0.0624 18 H6 2.1451 0.6848 0.1943 H 1 UNK 0.0618 19 H7 -0.2756 0.4426 0.1758 H 1 UNK 0.0618 @BOND 1 6 11 ar 2 6 7 ar 3 11 10 ar 4 7 8 ar 5 10 9 ar 6 9 8 ar 7 8 2 1 8 2 1 ar 9 2 3 ar 10 1 5 ar 11 3 4 ar 12 5 4 ar 13 1 12 1 14 3 13 1 15 4 14 1 16 6 15 1 17 7 16 1 18 9 17 1 19 10 18 1 20 11 19 1 @MOLECULE FDBF04190 23 24 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.2380 -3.8460 0.3390 C.ar 1 UNK 0.0456 2 C1 2.8410 -3.8620 0.3150 C.ar 1 UNK 0.0213 3 N 2.4240 -5.1400 0.3700 N.ar 1 UNK -0.3468 4 C2 3.5140 -5.9220 0.4450 C.ar 1 UNK 0.1277 5 N1 4.6070 -5.1400 0.4200 N.ar 1 UNK -0.2389 6 C3 4.1300 -8.5400 -1.6050 C.3 1 UNK -0.0350 7 C4 4.7060 -8.0020 -0.2770 C.3 1 UNK -0.0258 8 C5 3.5230 -7.4460 0.5370 C.3 1 UNK 0.0836 9 N2 2.3830 -8.0350 -0.1400 N.am 1 UNK -0.2940 10 C6 2.6070 -8.6790 -1.4180 C.3 1 UNK 0.0152 11 C7 1.1480 -7.9800 0.4170 C.2 1 UNK 0.2031 12 O 0.9530 -7.4020 1.4750 O.2 1 UNK -0.2793 13 H 4.8555 -3.0199 0.3025 H 1 UNK 0.0845 14 H1 2.2305 -3.0315 0.2636 H 1 UNK 0.0823 15 H2 1.4886 -5.4469 0.3575 H 1 UNK 0.1665 16 H3 4.3408 -7.8555 -2.4000 H 1 UNK 0.0281 17 H4 4.5695 -9.4829 -1.8553 H 1 UNK 0.0281 18 H5 5.4147 -7.2246 -0.4725 H 1 UNK 0.0288 19 H6 5.2084 -8.7776 0.2623 H 1 UNK 0.0288 20 H7 3.5462 -7.6748 1.5820 H 1 UNK 0.0581 21 H8 2.3142 -9.7077 -1.3882 H 1 UNK 0.0465 22 H9 2.0401 -8.2473 -2.2162 H 1 UNK 0.0465 23 H10 0.3564 -8.4360 -0.0631 H 1 UNK 0.1253 @BOND 1 6 10 1 2 6 7 1 3 10 9 1 4 7 8 1 5 9 11 am 6 9 8 1 7 2 1 ar 8 2 3 ar 9 1 5 ar 10 3 4 ar 11 11 12 2 12 5 4 ar 13 4 8 1 14 1 13 1 15 2 14 1 16 3 15 1 17 6 16 1 18 6 17 1 19 7 18 1 20 7 19 1 21 8 20 1 22 10 21 1 23 10 22 1 24 11 23 1 @MOLECULE FDBF04191 33 35 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.2380 -3.8460 0.3390 C.ar 1 UNK 0.0535 2 C1 2.8410 -3.8620 0.3150 C.ar 1 UNK 0.0661 3 N 2.4240 -5.1400 0.3700 N.ar 1 UNK -0.3403 4 C2 3.5140 -5.9220 0.4450 C.ar 1 UNK 0.1281 5 N1 4.6070 -5.1400 0.4200 N.ar 1 UNK -0.2383 6 C3 -0.2330 -1.6720 0.1580 C.ar 1 UNK -0.0611 7 C4 0.5820 -2.8060 0.1930 C.ar 1 UNK -0.0526 8 C5 1.9710 -2.6650 0.2450 C.ar 1 UNK -0.0002 9 C6 2.5390 -1.3880 0.2330 C.ar 1 UNK -0.0526 10 C7 1.7210 -0.2560 0.2010 C.ar 1 UNK -0.0611 11 C8 0.3300 -0.3930 0.1780 C.ar 1 UNK -0.0617 12 C9 4.1300 -8.5400 -1.6050 C.3 1 UNK -0.0350 13 C10 4.7060 -8.0020 -0.2770 C.3 1 UNK -0.0258 14 C11 3.5230 -7.4460 0.5370 C.3 1 UNK 0.0836 15 N2 2.3830 -8.0350 -0.1400 N.am 1 UNK -0.2940 16 C12 2.6070 -8.6790 -1.4180 C.3 1 UNK 0.0152 17 C13 1.1480 -7.9800 0.4170 C.2 1 UNK 0.2031 18 O 0.9530 -7.4020 1.4750 O.2 1 UNK -0.2793 19 H 4.8555 -3.0199 0.3025 H 1 UNK 0.0851 20 H1 1.4886 -5.4469 0.3575 H 1 UNK 0.1671 21 H2 -1.2586 -1.7795 0.1171 H 1 UNK 0.0618 22 H3 0.1585 -3.7470 0.1805 H 1 UNK 0.0624 23 H4 3.5653 -1.2811 0.2478 H 1 UNK 0.0624 24 H5 2.1451 0.6848 0.1943 H 1 UNK 0.0618 25 H6 -0.2756 0.4426 0.1758 H 1 UNK 0.0618 26 H7 4.3408 -7.8555 -2.4000 H 1 UNK 0.0281 27 H8 4.5695 -9.4829 -1.8553 H 1 UNK 0.0281 28 H9 5.4147 -7.2246 -0.4725 H 1 UNK 0.0288 29 H10 5.2084 -8.7776 0.2623 H 1 UNK 0.0288 30 H11 3.5462 -7.6748 1.5820 H 1 UNK 0.0581 31 H12 2.3142 -9.7077 -1.3882 H 1 UNK 0.0465 32 H13 2.0401 -8.2473 -2.2162 H 1 UNK 0.0465 33 H14 0.3564 -8.4360 -0.0631 H 1 UNK 0.1253 @BOND 1 12 16 1 2 12 13 1 3 16 15 1 4 13 14 1 5 15 17 am 6 15 14 1 7 6 11 ar 8 6 7 ar 9 11 10 ar 10 7 8 ar 11 10 9 ar 12 9 8 ar 13 8 2 1 14 2 1 ar 15 2 3 ar 16 1 5 ar 17 3 4 ar 18 17 18 2 19 5 4 ar 20 4 14 1 21 1 19 1 22 3 20 1 23 6 21 1 24 7 22 1 25 9 23 1 26 10 24 1 27 11 25 1 28 12 26 1 29 12 27 1 30 13 28 1 31 13 29 1 32 14 30 1 33 16 31 1 34 16 32 1 35 17 33 1 @MOLECULE FDBF04192 26 27 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.0370 -8.6410 -0.2510 C.3 1 UNK 0.0124 2 C1 4.2380 -3.8460 0.3390 C.ar 1 UNK 0.0456 3 C2 2.8410 -3.8620 0.3150 C.ar 1 UNK 0.0213 4 N 2.4240 -5.1400 0.3700 N.ar 1 UNK -0.3468 5 C3 3.5140 -5.9220 0.4450 C.ar 1 UNK 0.1277 6 N1 4.6070 -5.1400 0.4200 N.ar 1 UNK -0.2389 7 C4 4.1300 -8.5400 -1.6050 C.3 1 UNK -0.0350 8 C5 4.7060 -8.0020 -0.2770 C.3 1 UNK -0.0258 9 C6 3.5230 -7.4460 0.5370 C.3 1 UNK 0.0838 10 N2 2.3830 -8.0350 -0.1400 N.am 1 UNK -0.2917 11 C7 2.6070 -8.6790 -1.4180 C.3 1 UNK 0.0155 12 C8 1.1480 -7.9800 0.4170 C.2 1 UNK 0.2130 13 O 0.9530 -7.4020 1.4750 O.2 1 UNK -0.2759 14 H 0.2799 -9.1048 -1.1617 H 1 UNK 0.0323 15 H1 -0.7819 -7.9038 -0.4666 H 1 UNK 0.0323 16 H2 -0.4473 -9.3821 0.4027 H 1 UNK 0.0323 17 H3 4.8555 -3.0199 0.3025 H 1 UNK 0.0845 18 H4 2.2305 -3.0315 0.2636 H 1 UNK 0.0823 19 H5 1.4886 -5.4469 0.3575 H 1 UNK 0.1665 20 H6 4.3408 -7.8555 -2.4000 H 1 UNK 0.0281 21 H7 4.5695 -9.4829 -1.8553 H 1 UNK 0.0281 22 H8 5.4147 -7.2246 -0.4725 H 1 UNK 0.0288 23 H9 5.2084 -8.7776 0.2623 H 1 UNK 0.0288 24 H10 3.5462 -7.6748 1.5820 H 1 UNK 0.0581 25 H11 2.3142 -9.7077 -1.3882 H 1 UNK 0.0465 26 H12 2.0401 -8.2473 -2.2162 H 1 UNK 0.0465 @BOND 1 7 11 1 2 7 8 1 3 11 10 1 4 8 9 1 5 1 12 1 6 10 12 am 7 10 9 1 8 3 2 ar 9 3 4 ar 10 2 6 ar 11 4 5 ar 12 12 13 2 13 6 5 ar 14 5 9 1 15 1 14 1 16 1 15 1 17 1 16 1 18 2 17 1 19 3 18 1 20 4 19 1 21 7 20 1 22 7 21 1 23 8 22 1 24 8 23 1 25 9 24 1 26 11 25 1 27 11 26 1 @MOLECULE FDBF04193 28 28 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.0370 -8.6410 -0.2510 C.3 1 UNK 0.0265 2 C1 1.1530 -10.9210 -0.3050 C.3 1 UNK -0.0622 3 C2 -0.0870 -10.1350 0.1590 C.3 1 UNK -0.0385 4 C3 -0.2560 -10.2850 1.6830 C.3 1 UNK -0.0622 5 C4 4.1300 -8.5400 -1.6050 C.3 1 UNK -0.0357 6 C5 4.7060 -8.0020 -0.2770 C.3 1 UNK -0.0357 7 C6 3.5230 -7.4460 0.5370 C.3 1 UNK 0.0147 8 N 2.3830 -8.0350 -0.1400 N.am 1 UNK -0.3015 9 C7 2.6070 -8.6790 -1.4180 C.3 1 UNK 0.0147 10 C8 1.1480 -7.9800 0.4170 C.2 1 UNK 0.2158 11 O 0.9530 -7.4020 1.4750 O.2 1 UNK -0.2756 12 H -0.9388 -8.1550 0.0580 H 1 UNK 0.0361 13 H1 0.0607 -8.5635 -1.3137 H 1 UNK 0.0361 14 H2 1.2672 -10.8146 -1.3636 H 1 UNK 0.0232 15 H3 1.0310 -11.9558 -0.0617 H 1 UNK 0.0232 16 H4 2.0225 -10.5388 0.1878 H 1 UNK 0.0232 17 H5 -0.9390 -10.5517 -0.3365 H 1 UNK 0.0300 18 H6 0.5957 -9.8685 2.1790 H 1 UNK 0.0232 19 H7 -0.3419 -11.3221 1.9320 H 1 UNK 0.0232 20 H8 -1.1392 -9.7686 1.9965 H 1 UNK 0.0232 21 H9 4.3408 -7.8555 -2.4000 H 1 UNK 0.0281 22 H10 4.5695 -9.4829 -1.8553 H 1 UNK 0.0281 23 H11 5.4147 -7.2246 -0.4725 H 1 UNK 0.0281 24 H12 5.2084 -8.7776 0.2623 H 1 UNK 0.0281 25 H13 3.4904 -6.3774 0.4940 H 1 UNK 0.0464 26 H14 3.5713 -7.6794 1.5801 H 1 UNK 0.0464 27 H15 2.3142 -9.7077 -1.3882 H 1 UNK 0.0464 28 H16 2.0401 -8.2473 -2.2162 H 1 UNK 0.0464 @BOND 1 5 9 1 2 5 6 1 3 9 8 1 4 2 3 1 5 6 7 1 6 1 3 1 7 1 10 1 8 8 10 am 9 8 7 1 10 3 4 1 11 10 11 2 12 1 12 1 13 1 13 1 14 2 14 1 15 2 15 1 16 2 16 1 17 3 17 1 18 4 18 1 19 4 19 1 20 4 20 1 21 5 21 1 22 5 22 1 23 6 23 1 24 6 24 1 25 7 25 1 26 7 26 1 27 9 27 1 28 9 28 1 @MOLECULE FDBF04194 23 23 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.0370 -8.6410 -0.2510 C.3 1 UNK 0.0881 2 C1 -2.3080 -8.3960 -0.3500 C.2 1 UNK 0.2003 3 O -2.3470 -9.3160 -1.2010 O.2 1 UNK -0.2795 4 N -1.2400 -7.9590 0.1990 N.am 1 UNK -0.3093 5 C2 4.1300 -8.5400 -1.6050 C.3 1 UNK -0.0357 6 C3 4.7060 -8.0020 -0.2770 C.3 1 UNK -0.0357 7 C4 3.5230 -7.4460 0.5370 C.3 1 UNK 0.0148 8 N1 2.3830 -8.0350 -0.1400 N.am 1 UNK -0.3002 9 C5 2.6070 -8.6790 -1.4180 C.3 1 UNK 0.0148 10 C6 1.1480 -7.9800 0.4170 C.2 1 UNK 0.2327 11 O1 0.9530 -7.4020 1.4750 O.2 1 UNK -0.2739 12 H 0.0519 -8.5584 -1.3141 H 1 UNK 0.0558 13 H1 -0.0786 -9.6791 0.0050 H 1 UNK 0.0558 14 H2 -3.2019 -7.9608 -0.0733 H 1 UNK 0.1251 15 H3 -1.2324 -7.2314 0.8621 H 1 UNK 0.1489 16 H4 4.3408 -7.8555 -2.4000 H 1 UNK 0.0281 17 H5 4.5695 -9.4829 -1.8553 H 1 UNK 0.0281 18 H6 5.4147 -7.2246 -0.4725 H 1 UNK 0.0281 19 H7 5.2084 -8.7776 0.2623 H 1 UNK 0.0281 20 H8 3.4904 -6.3774 0.4940 H 1 UNK 0.0464 21 H9 3.5713 -7.6794 1.5801 H 1 UNK 0.0464 22 H10 2.3142 -9.7077 -1.3882 H 1 UNK 0.0464 23 H11 2.0401 -8.2473 -2.2162 H 1 UNK 0.0464 @BOND 1 5 9 1 2 5 6 1 3 9 8 1 4 3 2 2 5 2 4 am 6 6 7 1 7 1 4 1 8 1 10 1 9 8 10 am 10 8 7 1 11 10 11 2 12 1 12 1 13 1 13 1 14 2 14 1 15 4 15 1 16 5 16 1 17 5 17 1 18 6 18 1 19 6 19 1 20 7 20 1 21 7 21 1 22 9 22 1 23 9 23 1 @MOLECULE FDBF04195 36 38 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.4860 9.2740 -0.3570 C.3 1 UNK 0.0124 2 C1 -4.4930 4.1940 0.2490 C.ar 1 UNK 0.0535 3 C2 -3.0980 4.2440 0.3070 C.ar 1 UNK 0.0661 4 N -2.7200 5.5300 0.4340 N.ar 1 UNK -0.3403 5 C3 -3.8330 6.2810 0.4690 C.ar 1 UNK 0.1281 6 N1 -4.9020 5.4730 0.3550 N.ar 1 UNK -0.2383 7 C4 0.0110 2.0900 0.2540 C.ar 1 UNK -0.0611 8 C5 -0.8160 3.2170 0.2880 C.ar 1 UNK -0.0526 9 C6 -2.2050 3.0650 0.2410 C.ar 1 UNK -0.0002 10 C7 -2.7580 1.7860 0.1330 C.ar 1 UNK -0.0526 11 C8 -1.9290 0.6620 0.1020 C.ar 1 UNK -0.0611 12 C9 -0.5410 0.8080 0.1770 C.ar 1 UNK -0.0617 13 C10 -4.6850 8.8210 -1.5040 C.3 1 UNK -0.0350 14 C11 -5.1470 8.3260 -0.1160 C.3 1 UNK -0.0258 15 C12 -3.8940 7.7990 0.6100 C.3 1 UNK 0.0838 16 N2 -2.8340 8.4530 -0.1340 N.am 1 UNK -0.2917 17 C13 -3.1580 9.0150 -1.4290 C.3 1 UNK 0.0155 18 C14 -1.5810 8.5320 0.3780 C.2 1 UNK 0.2130 19 O -1.2970 8.0160 1.4470 O.2 1 UNK -0.2759 20 H -0.8757 9.6711 -1.2710 H 1 UNK 0.0323 21 H1 0.3171 8.6011 -0.5742 H 1 UNK 0.0323 22 H2 -0.1251 10.0745 0.2545 H 1 UNK 0.0323 23 H3 -5.0848 3.3548 0.1466 H 1 UNK 0.0851 24 H4 -1.7943 5.8604 0.4910 H 1 UNK 0.1671 25 H5 1.0360 2.2055 0.2860 H 1 UNK 0.0618 26 H6 -0.4014 4.1602 0.3477 H 1 UNK 0.0624 27 H7 -3.7820 1.6715 0.0760 H 1 UNK 0.0624 28 H8 -2.3431 -0.2800 0.0234 H 1 UNK 0.0618 29 H9 0.0708 -0.0231 0.1755 H 1 UNK 0.0618 30 H10 -4.9267 8.0951 -2.2520 H 1 UNK 0.0281 31 H11 -5.1735 9.7367 -1.7645 H 1 UNK 0.0281 32 H12 -5.8662 7.5414 -0.2256 H 1 UNK 0.0288 33 H13 -5.6078 9.1163 0.4391 H 1 UNK 0.0288 34 H14 -3.8525 7.9964 1.6608 H 1 UNK 0.0581 35 H15 -2.8971 10.0516 -1.4769 H 1 UNK 0.0465 36 H16 -2.6293 8.5555 -2.2378 H 1 UNK 0.0465 @BOND 1 13 17 1 2 13 14 1 3 17 16 1 4 1 18 1 5 16 18 am 6 16 15 1 7 14 15 1 8 11 10 ar 9 11 12 ar 10 10 9 ar 11 12 7 ar 12 9 8 ar 13 9 3 1 14 2 3 ar 15 2 6 ar 16 7 8 ar 17 3 4 ar 18 6 5 ar 19 18 19 2 20 4 5 ar 21 5 15 1 22 1 20 1 23 1 21 1 24 1 22 1 25 2 23 1 26 4 24 1 27 7 25 1 28 8 26 1 29 10 27 1 30 11 28 1 31 12 29 1 32 13 30 1 33 13 31 1 34 14 32 1 35 14 33 1 36 15 34 1 37 17 35 1 38 17 36 1 @MOLECULE FDBF04196 4 3 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.1590 -1.2500 0.0030 O.2 1 UNK -0.3782 2 N 3.1130 -0.3070 0.0010 N.2 1 UNK 0.1528 3 O1 2.9510 0.8920 -0.0020 O.2 1 UNK -0.1056 4 H 2.3963 -2.1565 0.0053 H 1 UNK 0.3311 @BOND 1 1 2 1 2 2 3 2 3 1 4 1 @MOLECULE FDBF04197 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 N 13.6680 -4.2240 0.5110 N.pl3 1 UNK -0.2862 2 C 12.8440 -4.9330 1.4660 C.3 1 UNK 0.0073 3 C1 15.1060 -4.0840 0.7440 C.1 1 UNK 0.1660 4 N1 16.2410 -3.9720 0.9300 N.1 1 UNK -0.1743 5 H 13.2607 -3.8353 -0.2966 H 1 UNK 0.1574 6 H1 13.4536 -5.2826 2.2728 H 1 UNK 0.0433 7 H2 12.3770 -5.7667 0.9845 H 1 UNK 0.0433 8 H3 12.0920 -4.2740 1.8468 H 1 UNK 0.0433 @BOND 1 1 3 1 2 1 2 1 3 3 4 3 4 1 5 1 5 2 6 1 6 2 7 1 7 2 8 1 @MOLECULE FDBF04198 21 21 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.7930 1.1140 -0.1030 O.3 1 UNK -0.3232 2 C 1.3450 -0.1290 0.3430 C.3 1 UNK 0.1623 3 O1 0.5680 -1.2440 -0.1030 O.3 1 UNK -0.3232 4 C1 -0.7840 -1.1000 0.3430 C.3 1 UNK 0.1623 5 O2 -1.3610 0.1300 -0.1030 O.3 1 UNK -0.3232 6 C2 -0.5610 1.2290 0.3430 C.3 1 UNK 0.1623 7 C3 2.7410 -0.2620 -0.2390 C.3 1 UNK -0.0134 8 C4 -1.1430 2.5040 -0.2390 C.3 1 UNK -0.0134 9 C5 -1.5970 -2.2420 -0.2400 C.3 1 UNK -0.0134 10 H 1.3550 -0.1304 1.4130 H 1 UNK 0.0909 11 H1 -0.7902 -1.1078 1.4130 H 1 UNK 0.0909 12 H2 -0.5653 1.2380 1.4130 H 1 UNK 0.0909 13 H3 2.6840 -0.2561 -1.3075 H 1 UNK 0.0278 14 H4 3.1784 -1.1815 0.0898 H 1 UNK 0.0278 15 H5 3.3444 0.5579 0.0905 H 1 UNK 0.0278 16 H6 -1.1190 2.4518 -1.3075 H 1 UNK 0.0278 17 H7 -0.5654 3.3424 0.0902 H 1 UNK 0.0278 18 H8 -2.1549 2.6168 0.0899 H 1 UNK 0.0278 19 H9 -1.5629 -2.1950 -1.3084 H 1 UNK 0.0278 20 H10 -2.6122 -2.1611 0.0883 H 1 UNK 0.0278 21 H11 -1.1889 -3.1747 0.0892 H 1 UNK 0.0278 @BOND 1 1 2 1 2 1 6 1 3 2 3 1 4 2 7 1 5 3 4 1 6 4 5 1 7 4 9 1 8 5 6 1 9 6 8 1 10 2 10 1 11 4 11 1 12 6 12 1 13 7 13 1 14 7 14 1 15 7 15 1 16 8 16 1 17 8 17 1 18 8 18 1 19 9 19 1 20 9 20 1 21 9 21 1 @MOLECULE FDBF04199 19 20 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.2340 1.8720 0.2850 O.3 1 UNK -0.4526 2 C 2.6070 0.6800 0.0920 C.ar 1 UNK 0.1668 3 C1 1.2420 0.4750 0.0830 C.ar 1 UNK -0.0090 4 C2 0.8000 -0.8230 -0.1340 C.ar 1 UNK -0.0219 5 C3 1.6920 -1.8810 -0.3340 C.ar 1 UNK -0.0509 6 C4 3.0690 -1.6470 -0.3190 C.ar 1 UNK -0.0156 7 C5 3.4950 -0.3530 -0.1030 C.ar 1 UNK 0.1663 8 O1 4.7900 0.0640 -0.0570 O.3 1 UNK -0.4526 9 C6 4.6170 1.4740 0.1900 C.3 1 UNK 0.2332 10 C7 -1.5880 -0.3020 0.3830 C.2 1 UNK -0.0981 11 C8 -0.6460 -1.0940 -0.1530 C.2 1 UNK -0.0616 12 H 0.5794 1.2522 0.2310 H 1 UNK 0.0661 13 H1 1.3328 -2.8353 -0.4928 H 1 UNK 0.0625 14 H2 3.7433 -2.4146 -0.4643 H 1 UNK 0.0655 15 H3 5.0723 2.0174 -0.6115 H 1 UNK 0.1166 16 H4 5.0736 1.6884 1.1337 H 1 UNK 0.1166 17 H5 -2.5827 -0.5703 0.3236 H 1 UNK 0.0535 18 H6 -1.3175 0.5752 0.8545 H 1 UNK 0.0535 19 H7 -0.9609 -1.9615 -0.6149 H 1 UNK 0.0618 @BOND 1 5 6 ar 2 5 4 ar 3 6 7 ar 4 11 4 1 5 11 10 2 6 4 3 ar 7 7 8 1 8 7 2 ar 9 8 9 1 10 3 2 ar 11 2 1 1 12 9 1 1 13 3 12 1 14 5 13 1 15 6 14 1 16 9 15 1 17 9 16 1 18 10 17 1 19 10 18 1 20 11 19 1 @MOLECULE FDBF04200 23 24 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.2340 1.8720 0.2850 O.3 1 UNK -0.4526 2 C 2.6070 0.6800 0.0920 C.ar 1 UNK 0.1668 3 C1 1.2420 0.4750 0.0830 C.ar 1 UNK -0.0090 4 C2 0.8000 -0.8230 -0.1340 C.ar 1 UNK -0.0216 5 C3 1.6920 -1.8810 -0.3340 C.ar 1 UNK -0.0509 6 C4 3.0690 -1.6470 -0.3190 C.ar 1 UNK -0.0156 7 C5 3.4950 -0.3530 -0.1030 C.ar 1 UNK 0.1663 8 O1 4.7900 0.0640 -0.0570 O.3 1 UNK -0.4526 9 C6 4.6170 1.4740 0.1900 C.3 1 UNK 0.2332 10 C7 -1.5880 -0.3020 0.3830 C.2 1 UNK -0.0584 11 C8 -0.6460 -1.0940 -0.1530 C.2 1 UNK -0.0563 12 C9 -3.0610 -0.6240 0.3460 C.3 1 UNK 0.0627 13 O2 -3.4640 -0.8320 1.7020 O.3 1 UNK -0.3910 14 H 0.5794 1.2522 0.2310 H 1 UNK 0.0661 15 H1 1.3328 -2.8353 -0.4928 H 1 UNK 0.0625 16 H2 3.7433 -2.4146 -0.4643 H 1 UNK 0.0655 17 H3 5.0723 2.0174 -0.6115 H 1 UNK 0.1166 18 H4 5.0736 1.6884 1.1337 H 1 UNK 0.1166 19 H5 -1.2891 0.5717 0.8438 H 1 UNK 0.0595 20 H6 -0.9609 -1.9615 -0.6149 H 1 UNK 0.0621 21 H7 -3.2318 -1.5091 -0.2305 H 1 UNK 0.0601 22 H8 -3.6195 0.1683 -0.1070 H 1 UNK 0.0601 23 H9 -2.9429 -1.5538 2.0871 H 1 UNK 0.2098 @BOND 1 5 6 ar 2 5 4 ar 3 6 7 ar 4 11 4 1 5 11 10 2 6 4 3 ar 7 7 8 1 8 7 2 ar 9 8 9 1 10 3 2 ar 11 2 1 1 12 9 1 1 13 12 10 1 14 12 13 1 15 3 14 1 16 5 15 1 17 6 16 1 18 9 17 1 19 9 18 1 20 10 19 1 21 11 20 1 22 12 21 1 23 12 22 1 24 13 23 1 @MOLECULE FDBF04201 18 17 0 0 0 SMALL GASTEIGER @ATOM 1 C -4.0080 -1.6690 -0.6510 C.3 1 UNK -0.0286 2 C1 -5.2650 -2.3180 -1.2310 C.3 1 UNK -0.0592 3 C2 -2.7530 -2.2690 -1.2840 C.3 1 UNK -0.0592 4 C3 -3.9740 -0.8290 1.7180 C.2 1 UNK -0.0908 5 C4 -3.9730 -1.8490 0.8450 C.2 1 UNK -0.0856 6 C5 -4.0110 0.6160 1.3110 C.3 1 UNK -0.0468 7 H -4.0329 -0.6227 -0.8734 H 1 UNK 0.0338 8 H1 -5.2562 -3.3664 -1.0172 H 1 UNK 0.0235 9 H2 -5.2863 -2.1702 -2.2905 H 1 UNK 0.0235 10 H3 -6.1323 -1.8716 -0.7911 H 1 UNK 0.0235 11 H4 -2.7122 -3.3168 -1.0711 H 1 UNK 0.0235 12 H5 -1.8858 -1.7891 -0.8808 H 1 UNK 0.0235 13 H6 -2.7823 -2.1212 -2.3433 H 1 UNK 0.0235 14 H7 -3.9479 -1.0505 2.7256 H 1 UNK 0.0566 15 H8 -3.9468 -2.8104 1.2193 H 1 UNK 0.0571 16 H9 -4.0355 0.6854 0.2435 H 1 UNK 0.0272 17 H10 -3.1387 1.1132 1.6808 H 1 UNK 0.0272 18 H11 -4.8852 1.0791 1.7186 H 1 UNK 0.0272 @BOND 1 3 1 1 2 2 1 1 3 1 5 1 4 5 4 2 5 6 4 1 6 1 7 1 7 2 8 1 8 2 9 1 9 2 10 1 10 3 11 1 11 3 12 1 12 3 13 1 13 4 14 1 14 5 15 1 15 6 16 1 16 6 17 1 17 6 18 1 @MOLECULE FDBF04202 21 20 0 0 0 SMALL GASTEIGER @ATOM 1 C -4.0080 -1.6690 -0.6510 C.3 1 UNK -0.0286 2 C1 -5.2650 -2.3180 -1.2310 C.3 1 UNK -0.0592 3 C2 -2.7530 -2.2690 -1.2840 C.3 1 UNK -0.0592 4 C3 -3.9740 -0.8290 1.7180 C.2 1 UNK -0.0879 5 C4 -3.9730 -1.8490 0.8450 C.2 1 UNK -0.0854 6 C5 -4.0110 0.6160 1.3110 C.3 1 UNK -0.0376 7 C6 -2.6190 1.2150 1.0830 C.3 1 UNK -0.0618 8 H -4.0329 -0.6227 -0.8734 H 1 UNK 0.0338 9 H1 -5.2562 -3.3664 -1.0172 H 1 UNK 0.0235 10 H2 -5.2863 -2.1702 -2.2905 H 1 UNK 0.0235 11 H3 -6.1323 -1.8716 -0.7911 H 1 UNK 0.0235 12 H4 -2.7122 -3.3168 -1.0711 H 1 UNK 0.0235 13 H5 -1.8858 -1.7891 -0.8808 H 1 UNK 0.0235 14 H6 -2.7823 -2.1212 -2.3433 H 1 UNK 0.0235 15 H7 -3.9479 -1.0505 2.7256 H 1 UNK 0.0569 16 H8 -3.9468 -2.8104 1.2193 H 1 UNK 0.0572 17 H9 -4.5699 0.6991 0.4024 H 1 UNK 0.0305 18 H10 -4.4640 1.1606 2.1129 H 1 UNK 0.0305 19 H11 -2.1329 0.6940 0.2848 H 1 UNK 0.0233 20 H12 -2.0388 1.1194 1.9769 H 1 UNK 0.0233 21 H13 -2.7134 2.2499 0.8281 H 1 UNK 0.0233 @BOND 1 3 1 1 2 2 1 1 3 1 5 1 4 5 4 2 5 7 6 1 6 6 4 1 7 1 8 1 8 2 9 1 9 2 10 1 10 2 11 1 11 3 12 1 12 3 13 1 13 3 14 1 14 4 15 1 15 5 16 1 16 6 17 1 17 6 18 1 18 7 19 1 19 7 20 1 20 7 21 1 @MOLECULE FDBF04203 24 23 0 0 0 SMALL GASTEIGER @ATOM 1 C -4.0080 -1.6690 -0.6510 C.3 1 UNK -0.0286 2 C1 -5.2650 -2.3180 -1.2310 C.3 1 UNK -0.0592 3 C2 -2.7530 -2.2690 -1.2840 C.3 1 UNK -0.0592 4 C3 -3.9740 -0.8290 1.7180 C.2 1 UNK -0.0877 5 C4 -3.9730 -1.8490 0.8450 C.2 1 UNK -0.0854 6 C5 -4.0110 0.6160 1.3110 C.3 1 UNK -0.0350 7 C6 -2.6190 1.2150 1.0830 C.3 1 UNK -0.0525 8 C7 -2.6540 2.6860 0.6480 C.3 1 UNK -0.0650 9 H -4.0329 -0.6227 -0.8734 H 1 UNK 0.0338 10 H1 -5.2562 -3.3664 -1.0172 H 1 UNK 0.0235 11 H2 -5.2863 -2.1702 -2.2905 H 1 UNK 0.0235 12 H3 -6.1323 -1.8716 -0.7911 H 1 UNK 0.0235 13 H4 -2.7122 -3.3168 -1.0711 H 1 UNK 0.0235 14 H5 -1.8858 -1.7891 -0.8808 H 1 UNK 0.0235 15 H6 -2.7823 -2.1212 -2.3433 H 1 UNK 0.0235 16 H7 -3.9479 -1.0505 2.7256 H 1 UNK 0.0569 17 H8 -3.9468 -2.8104 1.2193 H 1 UNK 0.0572 18 H9 -4.5699 0.6991 0.4024 H 1 UNK 0.0307 19 H10 -4.4640 1.1606 2.1129 H 1 UNK 0.0307 20 H11 -2.0653 1.1441 1.9958 H 1 UNK 0.0266 21 H12 -2.1622 0.6611 0.2896 H 1 UNK 0.0266 22 H13 -3.1059 3.2751 1.4185 H 1 UNK 0.0230 23 H14 -3.2246 2.7782 -0.2525 H 1 UNK 0.0230 24 H15 -1.6559 3.0305 0.4746 H 1 UNK 0.0230 @BOND 1 3 1 1 2 2 1 1 3 1 5 1 4 8 7 1 5 5 4 2 6 7 6 1 7 6 4 1 8 1 9 1 9 2 10 1 10 2 11 1 11 2 12 1 12 3 13 1 13 3 14 1 14 3 15 1 15 4 16 1 16 5 17 1 17 6 18 1 18 6 19 1 19 7 20 1 20 7 21 1 21 8 22 1 22 8 23 1 23 8 24 1 @MOLECULE FDBF04204 19 20 0 0 0 SMALL GASTEIGER @ATOM 1 O -10.6710 1.2280 -0.8990 O.2 1 UNK -0.2679 2 C -9.6850 0.5560 -0.6030 C.ar 1 UNK 0.2492 3 N -8.4590 1.0990 -0.2730 N.ar 1 UNK -0.3220 4 C1 -7.3350 0.3230 0.0630 C.ar 1 UNK 0.0526 5 C2 -6.1280 0.9490 0.3850 C.ar 1 UNK 0.0038 6 C3 -5.0270 0.1680 0.7140 C.ar 1 UNK 0.1188 7 C4 -5.1150 -1.2200 0.7270 C.ar 1 UNK -0.0195 8 C5 -6.3230 -1.8440 0.4050 C.ar 1 UNK -0.0492 9 C6 -7.4400 -1.0720 0.0720 C.ar 1 UNK -0.0012 10 C7 -8.7200 -1.6870 -0.2710 C.ar 1 UNK -0.0475 11 C8 -9.7770 -0.9290 -0.5880 C.ar 1 UNK 0.0034 12 O1 -3.8380 0.7730 1.0300 O.3 1 UNK -0.5067 13 H -8.3670 2.0792 -0.2729 H 1 UNK 0.1689 14 H1 -6.0553 1.9784 0.3785 H 1 UNK 0.0675 15 H2 -4.2895 -1.7880 0.9740 H 1 UNK 0.0654 16 H3 -6.3906 -2.8738 0.4130 H 1 UNK 0.0625 17 H4 -8.8102 -2.7150 -0.2689 H 1 UNK 0.0626 18 H5 -10.6725 -1.3832 -0.8264 H 1 UNK 0.0672 19 H6 -3.7716 1.7076 1.0233 H 1 UNK 0.2921 @BOND 1 1 2 2 2 2 11 ar 3 2 3 ar 4 11 10 ar 5 3 4 ar 6 10 9 ar 7 4 9 ar 8 4 5 ar 9 9 8 ar 10 5 6 ar 11 8 7 ar 12 6 7 ar 13 6 12 1 14 3 13 1 15 5 14 1 16 7 15 1 17 8 16 1 18 10 17 1 19 11 18 1 20 12 19 1 @MOLECULE FDBF04205 22 23 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.6510 0.0540 0.7220 C.3 1 UNK 0.0788 2 O -10.6710 1.2280 -0.8990 O.2 1 UNK -0.2679 3 C1 -9.6850 0.5560 -0.6030 C.ar 1 UNK 0.2492 4 N -8.4590 1.0990 -0.2730 N.ar 1 UNK -0.3220 5 C2 -7.3350 0.3230 0.0630 C.ar 1 UNK 0.0526 6 C3 -6.1280 0.9490 0.3850 C.ar 1 UNK 0.0040 7 C4 -5.0270 0.1680 0.7140 C.ar 1 UNK 0.1221 8 C5 -5.1150 -1.2200 0.7270 C.ar 1 UNK -0.0193 9 C6 -6.3230 -1.8440 0.4050 C.ar 1 UNK -0.0492 10 C7 -7.4400 -1.0720 0.0720 C.ar 1 UNK -0.0012 11 C8 -8.7200 -1.6870 -0.2710 C.ar 1 UNK -0.0475 12 C9 -9.7770 -0.9290 -0.5880 C.ar 1 UNK 0.0034 13 O1 -3.8380 0.7730 1.0300 O.3 1 UNK -0.4950 14 H -1.7986 0.6302 1.0157 H 1 UNK 0.0660 15 H1 -2.6099 -0.1324 -0.3308 H 1 UNK 0.0660 16 H2 -2.6510 -0.8770 1.2493 H 1 UNK 0.0660 17 H3 -8.3670 2.0792 -0.2729 H 1 UNK 0.1689 18 H4 -6.0553 1.9784 0.3785 H 1 UNK 0.0675 19 H5 -4.2895 -1.7880 0.9740 H 1 UNK 0.0654 20 H6 -6.3906 -2.8738 0.4130 H 1 UNK 0.0625 21 H7 -8.8102 -2.7150 -0.2689 H 1 UNK 0.0626 22 H8 -10.6725 -1.3832 -0.8264 H 1 UNK 0.0672 @BOND 1 2 3 2 2 3 12 ar 3 3 4 ar 4 12 11 ar 5 4 5 ar 6 11 10 ar 7 5 10 ar 8 5 6 ar 9 10 9 ar 10 6 7 ar 11 9 8 ar 12 7 8 ar 13 7 13 1 14 1 13 1 15 1 14 1 16 1 15 1 17 1 16 1 18 4 17 1 19 6 18 1 20 8 19 1 21 9 20 1 22 11 21 1 23 12 22 1 @MOLECULE FDBF04206 25 26 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.5150 1.0290 0.4420 C.3 1 UNK -0.0307 2 C1 -2.6510 0.0540 0.7220 C.3 1 UNK 0.0868 3 O -10.6710 1.2280 -0.8990 O.2 1 UNK -0.2679 4 C2 -9.6850 0.5560 -0.6030 C.ar 1 UNK 0.2492 5 N -8.4590 1.0990 -0.2730 N.ar 1 UNK -0.3220 6 C3 -7.3350 0.3230 0.0630 C.ar 1 UNK 0.0526 7 C4 -6.1280 0.9490 0.3850 C.ar 1 UNK 0.0040 8 C5 -5.0270 0.1680 0.7140 C.ar 1 UNK 0.1225 9 C6 -5.1150 -1.2200 0.7270 C.ar 1 UNK -0.0193 10 C7 -6.3230 -1.8440 0.4050 C.ar 1 UNK -0.0492 11 C8 -7.4400 -1.0720 0.0720 C.ar 1 UNK -0.0012 12 C9 -8.7200 -1.6870 -0.2710 C.ar 1 UNK -0.0475 13 C10 -9.7770 -0.9290 -0.5880 C.ar 1 UNK 0.0034 14 O1 -3.8380 0.7730 1.0300 O.3 1 UNK -0.4922 15 H -0.6247 0.4824 0.2109 H 1 UNK 0.0262 16 H1 -1.3460 1.6373 1.3059 H 1 UNK 0.0262 17 H2 -1.7763 1.6523 -0.3875 H 1 UNK 0.0262 18 H3 -2.3880 -0.5692 1.5511 H 1 UNK 0.0694 19 H4 -2.8191 -0.5507 -0.1446 H 1 UNK 0.0694 20 H5 -8.3670 2.0792 -0.2729 H 1 UNK 0.1689 21 H6 -6.0553 1.9784 0.3785 H 1 UNK 0.0675 22 H7 -4.2895 -1.7880 0.9740 H 1 UNK 0.0654 23 H8 -6.3906 -2.8738 0.4130 H 1 UNK 0.0625 24 H9 -8.8102 -2.7150 -0.2689 H 1 UNK 0.0626 25 H10 -10.6725 -1.3832 -0.8264 H 1 UNK 0.0672 @BOND 1 3 4 2 2 4 13 ar 3 4 5 ar 4 13 12 ar 5 5 6 ar 6 12 11 ar 7 6 11 ar 8 6 7 ar 9 11 10 ar 10 7 8 ar 11 10 9 ar 12 1 2 1 13 8 9 ar 14 8 14 1 15 2 14 1 16 1 15 1 17 1 16 1 18 1 17 1 19 2 18 1 20 2 19 1 21 5 20 1 22 7 21 1 23 9 22 1 24 10 23 1 25 12 24 1 26 13 25 1 @MOLECULE FDBF04207 23 23 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.0520 3.3640 -0.4600 C.ar 1 UNK -0.0406 2 C1 -0.1730 2.0480 -0.2610 C.ar 1 UNK -0.0571 3 C2 1.0020 1.1590 -0.2330 C.ar 1 UNK -0.0503 4 C3 2.3150 1.7840 -0.4750 C.ar 1 UNK -0.0571 5 C4 2.4410 3.0990 -0.6730 C.ar 1 UNK -0.0406 6 C5 1.2670 3.9960 -0.6680 C.ar 1 UNK 0.0271 7 N 1.3870 5.2580 -0.8350 N.pl3 1 UNK -0.3441 8 C6 0.9180 -0.1600 -0.0060 C.3 1 UNK -0.0397 9 C7 0.1580 6.0150 -0.8060 C.3 1 UNK 0.0063 10 C8 -0.0290 6.6450 0.5860 C.3 1 UNK -0.0496 11 H -0.8998 3.9524 -0.4686 H 1 UNK 0.0636 12 H1 -1.1127 1.6443 -0.1235 H 1 UNK 0.0621 13 H2 3.1588 1.1901 -0.4919 H 1 UNK 0.0621 14 H3 3.3795 3.4974 -0.8331 H 1 UNK 0.0636 15 H4 2.2623 5.6865 -0.9746 H 1 UNK 0.1461 16 H5 1.8975 -0.5898 -0.0342 H 1 UNK 0.0278 17 H6 0.3077 -0.6133 -0.7590 H 1 UNK 0.0278 18 H7 0.4818 -0.3292 0.9563 H 1 UNK 0.0278 19 H8 -0.6655 5.3649 -1.0160 H 1 UNK 0.0458 20 H9 0.2007 6.7894 -1.5432 H 1 UNK 0.0458 21 H10 -0.0719 5.8719 1.3245 H 1 UNK 0.0245 22 H11 -0.9397 7.2064 0.6040 H 1 UNK 0.0245 23 H12 0.7946 7.2946 0.7971 H 1 UNK 0.0245 @BOND 1 7 9 1 2 7 6 1 3 9 10 1 4 5 6 ar 5 5 4 ar 6 6 1 ar 7 4 3 ar 8 1 2 ar 9 2 3 ar 10 3 8 1 11 1 11 1 12 2 12 1 13 4 13 1 14 5 14 1 15 7 15 1 16 8 16 1 17 8 17 1 18 8 18 1 19 9 19 1 20 9 20 1 21 10 21 1 22 10 22 1 23 10 23 1 @MOLECULE FDBF04208 29 29 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.0520 3.3640 -0.4600 C.ar 1 UNK -0.0404 2 C1 -0.1730 2.0480 -0.2610 C.ar 1 UNK -0.0571 3 C2 1.0020 1.1590 -0.2330 C.ar 1 UNK -0.0503 4 C3 2.3150 1.7840 -0.4750 C.ar 1 UNK -0.0571 5 C4 2.4410 3.0990 -0.6730 C.ar 1 UNK -0.0404 6 C5 1.2670 3.9960 -0.6680 C.ar 1 UNK 0.0297 7 N 1.3870 5.2580 -0.8350 N.pl3 1 UNK -0.3304 8 C6 0.9180 -0.1600 -0.0060 C.3 1 UNK -0.0397 9 C7 0.1580 6.0150 -0.8060 C.3 1 UNK 0.0093 10 C8 -0.0290 6.6450 0.5860 C.3 1 UNK -0.0494 11 C9 2.7340 5.7410 -1.0260 C.3 1 UNK 0.0093 12 C10 2.9990 5.9540 -2.5290 C.3 1 UNK -0.0494 13 H -0.8998 3.9524 -0.4686 H 1 UNK 0.0636 14 H1 -1.1127 1.6443 -0.1235 H 1 UNK 0.0621 15 H2 3.1588 1.1901 -0.4919 H 1 UNK 0.0621 16 H3 3.3795 3.4974 -0.8331 H 1 UNK 0.0636 17 H4 1.8975 -0.5898 -0.0342 H 1 UNK 0.0278 18 H5 0.3077 -0.6133 -0.7590 H 1 UNK 0.0278 19 H6 0.4818 -0.3292 0.9563 H 1 UNK 0.0278 20 H7 -0.6655 5.3649 -1.0160 H 1 UNK 0.0461 21 H8 0.2007 6.7894 -1.5432 H 1 UNK 0.0461 22 H9 -0.0719 5.8719 1.3245 H 1 UNK 0.0245 23 H10 -0.9397 7.2064 0.6040 H 1 UNK 0.0245 24 H11 0.7946 7.2946 0.7971 H 1 UNK 0.0245 25 H12 2.8562 6.6692 -0.5079 H 1 UNK 0.0461 26 H13 3.4270 5.0220 -0.6416 H 1 UNK 0.0461 27 H14 2.3067 6.6728 -2.9149 H 1 UNK 0.0245 28 H15 2.8762 5.0263 -3.0478 H 1 UNK 0.0245 29 H16 3.9981 6.3108 -2.6680 H 1 UNK 0.0245 @BOND 1 12 11 1 2 11 7 1 3 7 9 1 4 7 6 1 5 9 10 1 6 5 6 ar 7 5 4 ar 8 6 1 ar 9 4 3 ar 10 1 2 ar 11 2 3 ar 12 3 8 1 13 1 13 1 14 2 14 1 15 4 15 1 16 5 16 1 17 8 17 1 18 8 18 1 19 8 19 1 20 9 20 1 21 9 21 1 22 10 22 1 23 10 23 1 24 10 24 1 25 11 25 1 26 11 26 1 27 12 27 1 28 12 28 1 29 12 29 1 @MOLECULE FDBF04209 26 26 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.3910 -0.8880 0.2180 C.ar 1 UNK -0.0616 2 C1 -1.6280 -0.2400 0.1530 C.ar 1 UNK -0.0600 3 C2 -2.8140 -0.9460 0.3680 C.ar 1 UNK -0.0407 4 C3 -2.7830 -2.3150 0.6500 C.ar 1 UNK 0.0297 5 C4 -1.5470 -2.9660 0.7160 C.ar 1 UNK -0.0407 6 C5 -0.3630 -2.2570 0.5000 C.ar 1 UNK -0.0600 7 N -3.9320 -3.0020 0.8560 N.pl3 1 UNK -0.3304 8 C6 -3.8980 -4.4170 1.1790 C.3 1 UNK 0.0093 9 C7 -3.9310 -5.2440 -0.1210 C.3 1 UNK -0.0494 10 C8 -5.2150 -2.3210 0.8170 C.3 1 UNK 0.0093 11 C9 -5.7630 -2.3370 -0.6230 C.3 1 UNK -0.0494 12 H 0.4850 -0.3656 0.0608 H 1 UNK 0.0618 13 H1 -1.6653 0.7699 -0.0559 H 1 UNK 0.0618 14 H2 -3.7196 -0.4535 0.3183 H 1 UNK 0.0636 15 H3 -1.5095 -3.9758 0.9255 H 1 UNK 0.0636 16 H4 0.5427 -2.7493 0.5491 H 1 UNK 0.0618 17 H5 -3.0010 -4.6377 1.7190 H 1 UNK 0.0461 18 H6 -4.7477 -4.6652 1.7801 H 1 UNK 0.0461 19 H7 -3.0816 -4.9965 -0.7228 H 1 UNK 0.0245 20 H8 -4.8276 -5.0232 -0.6615 H 1 UNK 0.0245 21 H9 -3.9066 -6.2865 0.1188 H 1 UNK 0.0245 22 H10 -5.9036 -2.8206 1.4660 H 1 UNK 0.0461 23 H11 -5.0906 -1.3084 1.1394 H 1 UNK 0.0461 24 H12 -5.8876 -3.3495 -0.9460 H 1 UNK 0.0245 25 H13 -5.0744 -1.8377 -1.2722 H 1 UNK 0.0245 26 H14 -6.7075 -1.8350 -0.6508 H 1 UNK 0.0245 @BOND 1 11 10 1 2 9 8 1 3 2 1 ar 4 2 3 ar 5 1 6 ar 6 3 4 ar 7 6 5 ar 8 4 5 ar 9 4 7 1 10 10 7 1 11 7 8 1 12 1 12 1 13 2 13 1 14 3 14 1 15 5 15 1 16 6 16 1 17 8 17 1 18 8 18 1 19 9 19 1 20 9 20 1 21 9 21 1 22 10 22 1 23 10 23 1 24 11 24 1 25 11 25 1 26 11 26 1 @MOLECULE FDBF04211 15 15 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.7060 -0.1510 0.0910 C.ar 1 UNK -0.0376 2 C1 -3.9480 -0.7770 0.2080 C.ar 1 UNK -0.0418 3 C2 -4.0080 -2.1310 0.5520 C.ar 1 UNK 0.0277 4 N -2.8680 -2.8150 0.7860 N.ar 1 UNK -0.2614 5 C3 -1.6570 -2.2320 0.6670 C.ar 1 UNK 0.0487 6 C4 -1.5390 -0.8870 0.3060 C.ar 1 UNK 0.0515 7 C5 0.7700 -0.8740 -0.0370 C.2 1 UNK 0.2042 8 N1 -0.3400 -0.2800 0.1660 N.am 1 UNK -0.2869 9 O 0.8400 -2.1160 -0.1490 O.2 1 UNK -0.2792 10 H -2.6505 0.8502 -0.1530 H 1 UNK 0.0637 11 H1 -4.8161 -0.2442 0.0418 H 1 UNK 0.0633 12 H2 -4.9211 -2.6060 0.6268 H 1 UNK 0.0829 13 H3 -0.8056 -2.7873 0.8451 H 1 UNK 0.0848 14 H4 1.6334 -0.3136 -0.1107 H 1 UNK 0.1255 15 H5 -0.3218 0.7025 0.2257 H 1 UNK 0.1546 @BOND 1 9 7 2 2 7 8 am 3 1 2 ar 4 1 6 ar 5 8 6 1 6 2 3 ar 7 6 5 ar 8 3 4 ar 9 5 4 ar 10 1 10 1 11 2 11 1 12 3 12 1 13 5 13 1 14 7 14 1 15 8 15 1 @MOLECULE FDBF04212 30 31 0 0 0 SMALL GASTEIGER @ATOM 1 C -8.6400 -2.2970 -0.8310 C.3 1 UNK -0.0372 2 C1 -7.2350 -2.9090 -0.6800 C.3 1 UNK 0.0719 3 C2 -6.4390 -2.0710 0.3410 C.3 1 UNK 0.0396 4 N -5.2000 -2.7630 0.6490 N.pl3 1 UNK -0.3103 5 C3 -5.2560 -4.1670 1.0090 C.3 1 UNK 0.0396 6 C4 -6.1020 -4.9190 -0.0380 C.3 1 UNK 0.0719 7 C5 -6.3530 -6.3510 0.4680 C.3 1 UNK -0.0372 8 O -7.3720 -4.2670 -0.2230 O.3 1 UNK -0.3708 9 C6 -2.7060 -0.1510 0.0910 C.ar 1 UNK -0.0571 10 C7 -3.9480 -0.7770 0.2080 C.ar 1 UNK -0.0217 11 C8 -4.0080 -2.1310 0.5520 C.ar 1 UNK 0.1213 12 N1 -2.8680 -2.8150 0.7860 N.ar 1 UNK -0.2403 13 C9 -1.6570 -2.2320 0.6670 C.ar 1 UNK 0.0297 14 C10 -1.5390 -0.8870 0.3060 C.ar 1 UNK -0.0435 15 H -9.2042 -2.8692 -1.5375 H 1 UNK 0.0255 16 H1 -8.5543 -1.2880 -1.1765 H 1 UNK 0.0255 17 H2 -9.1378 -2.3086 0.1161 H 1 UNK 0.0255 18 H3 -6.7140 -2.9062 -1.6146 H 1 UNK 0.0609 19 H4 -7.0152 -1.9502 1.2344 H 1 UNK 0.0489 20 H5 -6.2246 -1.1060 -0.0686 H 1 UNK 0.0489 21 H6 -4.2659 -4.5723 1.0287 H 1 UNK 0.0489 22 H7 -5.6984 -4.2751 1.9772 H 1 UNK 0.0489 23 H8 -5.5758 -4.9300 -0.9696 H 1 UNK 0.0609 24 H9 -6.8794 -6.3132 1.3988 H 1 UNK 0.0255 25 H10 -5.4164 -6.8492 0.6079 H 1 UNK 0.0255 26 H11 -6.9377 -6.8860 -0.2509 H 1 UNK 0.0255 27 H12 -2.6505 0.8502 -0.1530 H 1 UNK 0.0619 28 H13 -4.8161 -0.2442 0.0418 H 1 UNK 0.0652 29 H14 -0.8056 -2.7873 0.8451 H 1 UNK 0.0830 30 H15 -0.6110 -0.4480 0.2008 H 1 UNK 0.0633 @BOND 1 1 2 1 2 2 8 1 3 2 3 1 4 8 6 1 5 6 7 1 6 6 5 1 7 9 10 ar 8 9 14 ar 9 10 11 ar 10 14 13 ar 11 3 4 1 12 11 4 1 13 11 12 ar 14 4 5 1 15 13 12 ar 16 1 15 1 17 1 16 1 18 1 17 1 19 2 18 1 20 3 19 1 21 3 20 1 22 5 21 1 23 5 22 1 24 6 23 1 25 7 24 1 26 7 25 1 27 7 26 1 28 9 27 1 29 10 28 1 30 13 29 1 31 14 30 1 @MOLECULE FDBF04213 16 16 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.5810 4.0350 0.5090 C.ar 1 UNK -0.0583 2 C1 4.7100 5.4210 0.6220 C.ar 1 UNK -0.0196 3 C2 3.6780 6.2620 0.1980 C.ar 1 UNK 0.1300 4 C3 2.5150 5.7010 -0.3390 C.ar 1 UNK -0.0196 5 C4 2.3890 4.3140 -0.4570 C.ar 1 UNK -0.0583 6 C5 3.4220 3.4730 -0.0320 C.ar 1 UNK -0.0615 7 C6 2.7300 8.4710 -0.1020 C.3 1 UNK 0.5752 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 -0.4057 12 H 5.3473 3.4215 0.8274 H 1 UNK 0.0619 13 H1 5.5716 5.8259 1.0205 H 1 UNK 0.0654 14 H2 1.7456 6.3145 -0.6499 H 1 UNK 0.0654 15 H3 1.5295 3.9088 -0.8597 H 1 UNK 0.0619 16 H4 3.3293 2.4487 -0.1170 H 1 UNK 0.0618 @BOND 1 8 7 1 2 5 4 ar 3 5 6 ar 4 4 3 ar 5 7 9 1 6 7 11 1 7 7 10 1 8 6 1 ar 9 3 11 1 10 3 2 ar 11 1 2 ar 12 1 12 1 13 2 13 1 14 4 14 1 15 5 15 1 16 6 16 1 @MOLECULE FDBF04214 28 29 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.8330 2.0980 0.3540 C.3 1 UNK -0.0390 2 C1 2.0980 1.3170 0.0030 C.ar 1 UNK -0.0383 3 C2 3.3140 1.9980 -0.1530 C.ar 1 UNK -0.0581 4 C3 4.4800 1.2800 -0.4310 C.ar 1 UNK -0.0615 5 C4 4.4430 -0.1070 -0.5720 C.ar 1 UNK -0.0610 6 C5 3.2250 -0.7770 -0.4400 C.ar 1 UNK -0.0494 7 C6 2.0500 -0.0750 -0.1570 C.ar 1 UNK 0.0399 8 C7 -2.7060 -0.1510 0.0910 C.ar 1 UNK -0.0376 9 C8 -3.9480 -0.7770 0.2080 C.ar 1 UNK -0.0418 10 C9 -4.0080 -2.1310 0.5520 C.ar 1 UNK 0.0277 11 N -2.8680 -2.8150 0.7860 N.ar 1 UNK -0.2614 12 C10 -1.6570 -2.2320 0.6670 C.ar 1 UNK 0.0487 13 C11 -1.5390 -0.8870 0.3060 C.ar 1 UNK 0.0519 14 C12 0.7700 -0.8740 -0.0370 C.2 1 UNK 0.2485 15 N1 -0.3400 -0.2800 0.1660 N.am 1 UNK -0.2802 16 O 0.8400 -2.1160 -0.1490 O.2 1 UNK -0.2698 17 H 0.0071 1.4223 0.4330 H 1 UNK 0.0278 18 H1 0.6335 2.8171 -0.4128 H 1 UNK 0.0278 19 H2 0.9723 2.6016 1.2877 H 1 UNK 0.0278 20 H3 3.3475 3.0255 -0.0628 H 1 UNK 0.0620 21 H4 5.3767 1.7806 -0.5329 H 1 UNK 0.0618 22 H5 5.3079 -0.6333 -0.7721 H 1 UNK 0.0618 23 H6 3.1920 -1.8023 -0.5527 H 1 UNK 0.0625 24 H7 -2.6505 0.8502 -0.1530 H 1 UNK 0.0637 25 H8 -4.8161 -0.2442 0.0418 H 1 UNK 0.0633 26 H9 -4.9211 -2.6060 0.6268 H 1 UNK 0.0829 27 H10 -0.8056 -2.7873 0.8451 H 1 UNK 0.0848 28 H11 -0.3218 0.7025 0.2257 H 1 UNK 0.1552 @BOND 1 5 6 ar 2 5 4 ar 3 6 7 ar 4 4 3 ar 5 7 14 1 6 7 2 ar 7 3 2 ar 8 16 14 2 9 14 15 am 10 2 1 1 11 8 9 ar 12 8 13 ar 13 15 13 1 14 9 10 ar 15 13 12 ar 16 10 11 ar 17 12 11 ar 18 1 17 1 19 1 18 1 20 1 19 1 21 3 20 1 22 4 21 1 23 5 22 1 24 6 23 1 25 8 24 1 26 9 25 1 27 10 26 1 28 12 27 1 29 15 28 1 @MOLECULE FDBF04215 22 22 0 0 0 SMALL GASTEIGER @ATOM 1 C -8.6400 -2.2970 -0.8310 C.3 1 UNK -0.0337 2 C1 -7.2350 -2.9090 -0.6800 C.3 1 UNK 0.0960 3 C2 -6.4390 -2.0710 0.3410 C.3 1 UNK -0.0069 4 N -5.2000 -2.7630 0.6490 N.4 1 UNK 0.2306 5 C3 -5.2560 -4.1670 1.0090 C.3 1 UNK -0.0069 6 C4 -6.1020 -4.9190 -0.0380 C.3 1 UNK 0.0960 7 C5 -6.3530 -6.3510 0.4680 C.3 1 UNK -0.0337 8 O -7.3720 -4.2670 -0.2230 O.3 1 UNK -0.3634 9 H -8.5540 -1.2860 -1.1706 H 1 UNK 0.0256 10 H1 -9.1401 -2.3142 0.1148 H 1 UNK 0.0256 11 H2 -9.2022 -2.8655 -1.5421 H 1 UNK 0.0256 12 H3 -6.7140 -2.9062 -1.6146 H 1 UNK 0.0647 13 H4 -7.0152 -1.9502 1.2344 H 1 UNK 0.0839 14 H5 -6.2246 -1.1060 -0.0686 H 1 UNK 0.0839 15 H6 -4.7672 -2.2700 1.4301 H 1 UNK 0.2015 16 H7 -4.6863 -2.7541 -0.2321 H 1 UNK 0.2015 17 H8 -5.7038 -4.2723 1.9751 H 1 UNK 0.0839 18 H9 -4.2667 -4.5738 1.0349 H 1 UNK 0.0839 19 H10 -5.5758 -4.9300 -0.9696 H 1 UNK 0.0647 20 H11 -6.8794 -6.3132 1.3988 H 1 UNK 0.0256 21 H12 -5.4164 -6.8492 0.6079 H 1 UNK 0.0256 22 H13 -6.9377 -6.8860 -0.2509 H 1 UNK 0.0256 @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 6 7 1 8 6 8 1 9 1 9 1 10 1 10 1 11 1 11 1 12 2 12 1 13 3 13 1 14 3 14 1 15 4 15 1 16 4 16 1 17 5 17 1 18 5 18 1 19 6 19 1 20 7 20 1 21 7 21 1 22 7 22 1 @MOLECULE FDBF04216 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 C -6.2020 -3.0520 0.6310 C.3 1 UNK 0.0724 2 F -4.1700 -3.4350 -0.4540 F 1 UNK -0.2467 3 C1 -5.4570 -3.8750 -0.3950 C.3 1 UNK 0.1132 4 O -6.1950 -1.6920 0.2200 O.3 1 UNK -0.3925 5 H -5.7212 -3.1426 1.5826 H 1 UNK 0.0583 6 H1 -7.2099 -3.4012 0.7147 H 1 UNK 0.0583 7 H2 -5.4726 -4.9062 -0.1101 H 1 UNK 0.0638 8 H3 -5.9223 -3.7728 -1.3531 H 1 UNK 0.0638 9 H4 -5.2791 -1.3813 0.1459 H 1 UNK 0.2095 @BOND 1 2 3 1 2 3 1 1 3 4 1 1 4 1 5 1 5 1 6 1 6 3 7 1 7 3 8 1 8 4 9 1 @MOLECULE FDBF04217 21 21 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.3590 -0.3230 -0.2760 C.ar 1 UNK -0.0255 2 C1 5.1170 -1.0250 -1.2130 C.ar 1 UNK -0.0529 3 C2 6.4750 -1.2480 -0.9860 C.ar 1 UNK -0.0403 4 C3 7.0750 -0.7680 0.1790 C.ar 1 UNK 0.0269 5 C4 6.3170 -0.0660 1.1160 C.ar 1 UNK -0.0403 6 C5 4.9590 0.1570 0.8880 C.ar 1 UNK -0.0529 7 C6 2.1970 0.8680 0.0870 C.2 1 UNK -0.0981 8 C7 2.9430 -0.0900 -0.5130 C.2 1 UNK -0.0617 9 N 8.4480 -0.9940 0.4090 N.pl3 1 UNK -0.3469 10 C8 9.2680 -0.0930 1.1590 C.3 1 UNK -0.0024 11 H 4.6730 -1.3795 -2.0745 H 1 UNK 0.0624 12 H1 7.0358 -1.7677 -1.6792 H 1 UNK 0.0636 13 H2 6.7607 0.2883 1.9777 H 1 UNK 0.0636 14 H3 4.3982 0.6772 1.5807 H 1 UNK 0.0624 15 H4 1.1952 0.9613 -0.1428 H 1 UNK 0.0535 16 H5 2.6303 1.5047 0.7739 H 1 UNK 0.0535 17 H6 2.4685 -0.7042 -1.1932 H 1 UNK 0.0618 18 H7 8.8601 -1.8072 0.0373 H 1 UNK 0.1457 19 H8 8.6768 0.7344 1.4917 H 1 UNK 0.0425 20 H9 10.0645 0.2638 0.5399 H 1 UNK 0.0425 21 H10 9.6761 -0.6034 2.0063 H 1 UNK 0.0425 @BOND 1 2 3 ar 2 2 1 ar 3 3 4 ar 4 8 1 1 5 8 7 2 6 1 6 ar 7 4 9 1 8 4 5 ar 9 9 10 1 10 6 5 ar 11 2 11 1 12 3 12 1 13 5 13 1 14 6 14 1 15 7 15 1 16 7 16 1 17 8 17 1 18 9 18 1 19 10 19 1 20 10 20 1 21 10 21 1 @MOLECULE FDBF04218 12 11 0 0 0 SMALL GASTEIGER @ATOM 1 C -6.2020 -3.0520 0.6310 C.3 1 UNK 0.0755 2 F -4.1700 -3.4350 -0.4540 F 1 UNK -0.2467 3 C1 -5.4570 -3.8750 -0.3950 C.3 1 UNK 0.1134 4 O -6.1950 -1.6920 0.2200 O.3 1 UNK -0.3804 5 C2 -6.8720 -0.8610 1.1550 C.3 1 UNK 0.0365 6 H -5.7212 -3.1426 1.5826 H 1 UNK 0.0585 7 H1 -7.2099 -3.4012 0.7147 H 1 UNK 0.0585 8 H2 -5.4726 -4.9062 -0.1101 H 1 UNK 0.0638 9 H3 -5.9223 -3.7728 -1.3531 H 1 UNK 0.0638 10 H4 -6.8471 0.1530 0.8143 H 1 UNK 0.0524 11 H5 -6.3894 -0.9292 2.1076 H 1 UNK 0.0524 12 H6 -7.8887 -1.1817 1.2465 H 1 UNK 0.0524 @BOND 1 2 3 1 2 3 1 1 3 4 1 1 4 4 5 1 5 1 6 1 6 1 7 1 7 3 8 1 8 3 9 1 9 5 10 1 10 5 11 1 11 5 12 1 @MOLECULE FDBF04219 15 14 0 0 0 SMALL GASTEIGER @ATOM 1 C -6.8310 0.5730 0.6630 C.3 1 UNK -0.0416 2 F -4.1700 -3.4350 -0.4540 F 1 UNK -0.2467 3 C1 -5.4570 -3.8750 -0.3950 C.3 1 UNK 0.1134 4 C2 -6.8720 -0.8610 1.1550 C.3 1 UNK 0.0449 5 C3 -6.2020 -3.0520 0.6310 C.3 1 UNK 0.0758 6 O -6.1950 -1.6920 0.2200 O.3 1 UNK -0.3775 7 H -7.3387 1.2045 1.3618 H 1 UNK 0.0252 8 H1 -7.3123 0.6368 -0.2905 H 1 UNK 0.0252 9 H2 -5.8130 0.8894 0.5706 H 1 UNK 0.0252 10 H3 -5.4726 -4.9062 -0.1101 H 1 UNK 0.0638 11 H4 -5.9223 -3.7728 -1.3531 H 1 UNK 0.0638 12 H5 -6.3901 -0.9270 2.1080 H 1 UNK 0.0557 13 H6 -7.8886 -1.1805 1.2521 H 1 UNK 0.0557 14 H7 -5.7212 -3.1426 1.5826 H 1 UNK 0.0585 15 H8 -7.2099 -3.4012 0.7147 H 1 UNK 0.0585 @BOND 1 2 3 1 2 3 5 1 3 6 5 1 4 6 4 1 5 1 4 1 6 1 7 1 7 1 8 1 8 1 9 1 9 3 10 1 10 3 11 1 11 4 12 1 12 4 13 1 13 5 14 1 14 5 15 1 @MOLECULE FDBF04220 15 15 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.9130 -0.4790 -0.1070 C.2 1 UNK -0.0981 2 C1 -3.0030 0.3040 0.5210 C.2 1 UNK -0.0603 3 N 0.3750 -1.1350 -0.2650 N.ar 1 UNK -0.2627 4 C2 1.1100 -0.5340 0.6980 C.ar 1 UNK 0.0276 5 C3 0.5920 0.3440 1.6350 C.ar 1 UNK -0.0430 6 C4 -0.7690 0.6250 1.5810 C.ar 1 UNK -0.0517 7 C5 -1.5580 0.0270 0.6050 C.ar 1 UNK -0.0075 8 C6 -0.9440 -0.8370 -0.2870 C.ar 1 UNK 0.0347 9 H -4.9086 -0.2073 -0.1163 H 1 UNK 0.0535 10 H1 -3.6106 -1.3471 -0.5760 H 1 UNK 0.0535 11 H2 -3.3493 1.1627 0.9768 H 1 UNK 0.0618 12 H3 2.1199 -0.7428 0.7369 H 1 UNK 0.0829 13 H4 1.1968 0.7762 2.3509 H 1 UNK 0.0633 14 H5 -1.1914 1.2747 2.2625 H 1 UNK 0.0624 15 H6 -1.5288 -1.2803 -1.0126 H 1 UNK 0.0835 @BOND 1 8 3 ar 2 8 7 ar 3 3 4 ar 4 1 2 2 5 2 7 1 6 7 6 ar 7 4 5 ar 8 6 5 ar 9 1 9 1 10 1 10 1 11 2 11 1 12 4 12 1 13 5 13 1 14 6 14 1 15 8 15 1 @MOLECULE FDBF04221 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.4480 -0.8290 0.7310 O.2 1 UNK -0.2687 2 N 0.3750 -1.1350 -0.2650 N.am 1 UNK -0.1891 3 C 1.1100 -0.5340 0.6980 C.2 1 UNK 0.2594 4 C1 0.5920 0.3440 1.6350 C.2 1 UNK -0.0014 5 C2 -0.7690 0.6250 1.5810 C.2 1 UNK -0.0740 6 C3 -1.5580 0.0270 0.6050 C.3 1 UNK -0.0008 7 C4 -0.9440 -0.8370 -0.2870 C.2 1 UNK 0.0019 8 H 1.1968 0.7762 2.3509 H 1 UNK 0.0667 9 H1 -1.1914 1.2747 2.2625 H 1 UNK 0.0577 10 H2 -2.3229 -0.5262 1.1088 H 1 UNK 0.0363 11 H3 -1.8970 0.8410 -0.0011 H 1 UNK 0.0363 12 H4 -1.5288 -1.2803 -1.0126 H 1 UNK 0.0759 @BOND 1 7 2 2 2 7 6 1 3 2 3 1 4 6 5 1 5 3 1 2 6 3 4 1 7 5 4 2 8 4 8 1 9 5 9 1 10 6 10 1 11 6 11 1 12 7 12 1 @MOLECULE FDBF04222 15 15 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.4480 -0.8290 0.7310 O.3 1 UNK -0.4796 2 C 2.9290 -1.7360 -0.2530 C.3 1 UNK 0.0804 3 N 0.3750 -1.1350 -0.2650 N.ar 1 UNK -0.2213 4 C1 1.1100 -0.5340 0.6980 C.ar 1 UNK 0.2144 5 C2 0.5920 0.3440 1.6350 C.ar 1 UNK -0.0000 6 C3 -0.7690 0.6250 1.5810 C.ar 1 UNK -0.0553 7 C4 -1.5580 0.0270 0.6050 C.ar 1 UNK -0.0434 8 C5 -0.9440 -0.8370 -0.2870 C.ar 1 UNK 0.0314 9 H 3.9806 -1.8818 -0.1200 H 1 UNK 0.0660 10 H1 2.7449 -1.3352 -1.2279 H 1 UNK 0.0660 11 H2 2.4233 -2.6735 -0.1515 H 1 UNK 0.0660 12 H3 1.1968 0.7762 2.3509 H 1 UNK 0.0671 13 H4 -1.1914 1.2747 2.2625 H 1 UNK 0.0620 14 H5 -2.5700 0.2208 0.5468 H 1 UNK 0.0633 15 H6 -1.5288 -1.2803 -1.0126 H 1 UNK 0.0831 @BOND 1 8 3 ar 2 8 7 ar 3 3 4 ar 4 2 1 1 5 7 6 ar 6 4 1 1 7 4 5 ar 8 6 5 ar 9 2 9 1 10 2 10 1 11 2 11 1 12 5 12 1 13 6 13 1 14 7 14 1 15 8 15 1 @MOLECULE FDBF04223 16 16 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.4480 -0.8290 0.7310 O.2 1 UNK -0.2687 2 C -3.9130 -0.4790 -0.1070 C.2 1 UNK -0.1017 3 C1 -3.0030 0.3040 0.5210 C.2 1 UNK -0.0793 4 N 0.3750 -1.1350 -0.2650 N.am 1 UNK -0.1885 5 C2 1.1100 -0.5340 0.6980 C.2 1 UNK 0.2595 6 C3 0.5920 0.3440 1.6350 C.2 1 UNK -0.0009 7 C4 -0.7690 0.6250 1.5810 C.2 1 UNK -0.0673 8 C5 -1.5580 0.0270 0.6050 C.3 1 UNK 0.0287 9 C6 -0.9440 -0.8370 -0.2870 C.2 1 UNK 0.0087 10 H -4.9086 -0.2073 -0.1163 H 1 UNK 0.0532 11 H1 -3.6106 -1.3471 -0.5760 H 1 UNK 0.0532 12 H2 -3.3493 1.1627 0.9768 H 1 UNK 0.0576 13 H3 1.1968 0.7762 2.3509 H 1 UNK 0.0667 14 H4 -1.1914 1.2747 2.2625 H 1 UNK 0.0583 15 H5 -2.6096 0.2206 0.5645 H 1 UNK 0.0441 16 H6 -1.5288 -1.2803 -1.0126 H 1 UNK 0.0765 @BOND 1 9 4 2 2 9 8 1 3 4 5 1 4 2 3 2 5 3 8 1 6 8 7 1 7 5 1 2 8 5 6 1 9 7 6 2 10 2 10 1 11 2 11 1 12 3 12 1 13 6 13 1 14 7 14 1 15 8 15 1 16 9 16 1 @MOLECULE FDBF04224 18 18 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.4480 -0.8290 0.7310 O.3 1 UNK -0.4766 2 C 2.9290 -1.7360 -0.2530 C.3 1 UNK 0.0884 3 C1 4.4230 -1.9170 -0.0720 C.3 1 UNK -0.0306 4 N 0.3750 -1.1350 -0.2650 N.ar 1 UNK -0.2213 5 C2 1.1100 -0.5340 0.6980 C.ar 1 UNK 0.2146 6 C3 0.5920 0.3440 1.6350 C.ar 1 UNK -0.0000 7 C4 -0.7690 0.6250 1.5810 C.ar 1 UNK -0.0553 8 C5 -1.5580 0.0270 0.6050 C.ar 1 UNK -0.0434 9 C6 -0.9440 -0.8370 -0.2870 C.ar 1 UNK 0.0314 10 H 2.4375 -2.6798 -0.1412 H 1 UNK 0.0694 11 H1 2.7284 -1.3481 -1.2298 H 1 UNK 0.0694 12 H2 4.6194 -2.3049 0.9057 H 1 UNK 0.0262 13 H3 4.9131 -0.9727 -0.1861 H 1 UNK 0.0262 14 H4 4.7911 -2.6011 -0.8078 H 1 UNK 0.0262 15 H5 1.1968 0.7762 2.3509 H 1 UNK 0.0671 16 H6 -1.1914 1.2747 2.2625 H 1 UNK 0.0620 17 H7 -2.5700 0.2208 0.5468 H 1 UNK 0.0633 18 H8 -1.5288 -1.2803 -1.0126 H 1 UNK 0.0831 @BOND 1 9 4 ar 2 9 8 ar 3 4 5 ar 4 2 3 1 5 2 1 1 6 8 7 ar 7 5 1 1 8 5 6 ar 9 7 6 ar 10 2 10 1 11 2 11 1 12 3 12 1 13 3 13 1 14 3 14 1 15 6 15 1 16 7 16 1 17 8 17 1 18 9 18 1 @MOLECULE FDBF04225 19 19 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.4480 -0.8290 0.7310 O.3 1 UNK -0.4796 2 C -3.9130 -0.4790 -0.1070 C.2 1 UNK -0.0981 3 C1 -3.0030 0.3040 0.5210 C.2 1 UNK -0.0602 4 C2 2.9290 -1.7360 -0.2530 C.3 1 UNK 0.0804 5 N 0.3750 -1.1350 -0.2650 N.ar 1 UNK -0.2207 6 C3 1.1100 -0.5340 0.6980 C.ar 1 UNK 0.2144 7 C4 0.5920 0.3440 1.6350 C.ar 1 UNK 0.0005 8 C5 -0.7690 0.6250 1.5810 C.ar 1 UNK -0.0481 9 C6 -1.5580 0.0270 0.6050 C.ar 1 UNK -0.0072 10 C7 -0.9440 -0.8370 -0.2870 C.ar 1 UNK 0.0385 11 H -4.9086 -0.2073 -0.1163 H 1 UNK 0.0535 12 H1 -3.6106 -1.3471 -0.5760 H 1 UNK 0.0535 13 H2 -3.3493 1.1627 0.9768 H 1 UNK 0.0618 14 H3 3.9806 -1.8818 -0.1200 H 1 UNK 0.0660 15 H4 2.7449 -1.3352 -1.2279 H 1 UNK 0.0660 16 H5 2.4233 -2.6735 -0.1515 H 1 UNK 0.0660 17 H6 1.1968 0.7762 2.3509 H 1 UNK 0.0671 18 H7 -1.1914 1.2747 2.2625 H 1 UNK 0.0626 19 H8 -1.5288 -1.2803 -1.0126 H 1 UNK 0.0837 @BOND 1 10 5 ar 2 10 9 ar 3 5 6 ar 4 4 1 1 5 2 3 2 6 3 9 1 7 9 8 ar 8 6 1 1 9 6 7 ar 10 8 7 ar 11 2 11 1 12 2 12 1 13 3 13 1 14 4 14 1 15 4 15 1 16 4 16 1 17 7 17 1 18 8 18 1 19 10 19 1 @MOLECULE FDBF04226 22 22 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.4480 -0.8290 0.7310 O.3 1 UNK -0.4766 2 C 4.4230 -1.9170 -0.0720 C.3 1 UNK -0.0306 3 N 0.3750 -1.1350 -0.2650 N.ar 1 UNK -0.2207 4 C1 1.1100 -0.5340 0.6980 C.ar 1 UNK 0.2147 5 C2 0.5920 0.3440 1.6350 C.ar 1 UNK 0.0005 6 C3 -0.7690 0.6250 1.5810 C.ar 1 UNK -0.0481 7 C4 -1.5580 0.0270 0.6050 C.ar 1 UNK -0.0072 8 C5 -0.9440 -0.8370 -0.2870 C.ar 1 UNK 0.0385 9 C6 -3.9130 -0.4790 -0.1070 C.2 1 UNK -0.0981 10 C7 -3.0030 0.3040 0.5210 C.2 1 UNK -0.0602 11 C8 2.9290 -1.7360 -0.2530 C.3 1 UNK 0.0884 12 H 4.7916 -2.5988 -0.8097 H 1 UNK 0.0262 13 H1 4.6192 -2.3078 0.9046 H 1 UNK 0.0262 14 H2 4.9128 -0.9722 -0.1831 H 1 UNK 0.0262 15 H3 1.1968 0.7762 2.3509 H 1 UNK 0.0671 16 H4 -1.1914 1.2747 2.2625 H 1 UNK 0.0626 17 H5 -1.5288 -1.2803 -1.0126 H 1 UNK 0.0837 18 H6 -4.9086 -0.2073 -0.1163 H 1 UNK 0.0535 19 H7 -3.6106 -1.3471 -0.5760 H 1 UNK 0.0535 20 H8 -3.3493 1.1627 0.9768 H 1 UNK 0.0618 21 H9 2.4375 -2.6798 -0.1412 H 1 UNK 0.0694 22 H10 2.7284 -1.3481 -1.2298 H 1 UNK 0.0694 @BOND 1 8 3 ar 2 8 7 ar 3 3 4 ar 4 11 2 1 5 11 1 1 6 9 10 2 7 10 7 1 8 7 6 ar 9 4 1 1 10 4 5 ar 11 6 5 ar 12 2 12 1 13 2 13 1 14 2 14 1 15 5 15 1 16 6 16 1 17 8 17 1 18 9 18 1 19 9 19 1 20 10 20 1 21 11 21 1 22 11 22 1 @MOLECULE FDBF04227 31 32 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.4480 -0.8290 0.7310 O.2 1 UNK -0.2687 2 N 0.3750 -1.1350 -0.2650 N.am 1 UNK -0.1885 3 C 1.1100 -0.5340 0.6980 C.2 1 UNK 0.2595 4 C1 0.5920 0.3440 1.6350 C.2 1 UNK -0.0009 5 C2 -0.7690 0.6250 1.5810 C.2 1 UNK -0.0672 6 C3 -1.5580 0.0270 0.6050 C.3 1 UNK 0.0292 7 C4 -0.9440 -0.8370 -0.2870 C.2 1 UNK 0.0087 8 N1 -9.4680 0.5410 -0.3700 N.pl3 1 UNK -0.3469 9 C5 -10.0080 1.8050 -0.7690 C.3 1 UNK -0.0024 10 C6 -3.9130 -0.4790 -0.1070 C.2 1 UNK -0.0576 11 C7 -3.0030 0.3040 0.5210 C.2 1 UNK -0.0716 12 C8 -5.3420 -0.2160 -0.1730 C.ar 1 UNK -0.0252 13 C9 -6.2280 -1.2530 -0.4650 C.ar 1 UNK -0.0529 14 C10 -7.5990 -1.0010 -0.5300 C.ar 1 UNK -0.0403 15 C11 -8.0830 0.2870 -0.3040 C.ar 1 UNK 0.0269 16 C12 -7.1960 1.3240 -0.0120 C.ar 1 UNK -0.0403 17 C13 -5.8260 1.0720 0.0530 C.ar 1 UNK -0.0529 18 H 1.1968 0.7762 2.3509 H 1 UNK 0.0667 19 H1 -1.1914 1.2747 2.2625 H 1 UNK 0.0583 20 H2 -2.6096 0.2206 0.5645 H 1 UNK 0.0441 21 H3 -1.5288 -1.2803 -1.0126 H 1 UNK 0.0765 22 H4 -10.0912 -0.1828 -0.1312 H 1 UNK 0.1457 23 H5 -9.2084 2.4795 -0.9940 H 1 UNK 0.0425 24 H6 -10.6004 2.2068 0.0263 H 1 UNK 0.0425 25 H7 -10.6189 1.6737 -1.6376 H 1 UNK 0.0425 26 H8 -3.5645 -1.3297 -0.5758 H 1 UNK 0.0621 27 H9 -3.3493 1.1627 0.9768 H 1 UNK 0.0582 28 H10 -5.8698 -2.2062 -0.6329 H 1 UNK 0.0624 29 H11 -8.2549 -1.7681 -0.7454 H 1 UNK 0.0636 30 H12 -7.5539 2.2773 0.1558 H 1 UNK 0.0636 31 H13 -5.1701 1.8391 0.2685 H 1 UNK 0.0624 @BOND 1 9 8 1 2 14 13 ar 3 14 15 ar 4 13 12 ar 5 8 15 1 6 15 16 ar 7 7 2 2 8 7 6 1 9 2 3 1 10 12 10 1 11 12 17 ar 12 10 11 2 13 16 17 ar 14 11 6 1 15 6 5 1 16 3 1 2 17 3 4 1 18 5 4 2 19 4 18 1 20 5 19 1 21 6 20 1 22 7 21 1 23 8 22 1 24 9 23 1 25 9 24 1 26 9 25 1 27 10 26 1 28 11 27 1 29 13 28 1 30 14 29 1 31 16 30 1 32 17 31 1 @MOLECULE FDBF04228 19 19 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.4480 -0.8290 0.7310 O.3 1 UNK -0.4740 2 O1 5.0670 -0.6600 -0.2420 O.3 1 UNK -0.3917 3 C 4.4230 -1.9170 -0.0720 C.3 1 UNK 0.0783 4 N 0.3750 -1.1350 -0.2650 N.ar 1 UNK -0.2213 5 C1 1.1100 -0.5340 0.6980 C.ar 1 UNK 0.2147 6 C2 0.5920 0.3440 1.6350 C.ar 1 UNK -0.0000 7 C3 -0.7690 0.6250 1.5810 C.ar 1 UNK -0.0553 8 C4 -1.5580 0.0270 0.6050 C.ar 1 UNK -0.0434 9 C5 -0.9440 -0.8370 -0.2870 C.ar 1 UNK 0.0314 10 C6 2.9290 -1.7360 -0.2530 C.3 1 UNK 0.1142 11 H 6.0240 -0.7689 -0.1274 H 1 UNK 0.2095 12 H1 4.7910 -2.6097 -0.7998 H 1 UNK 0.0591 13 H2 4.6246 -2.2962 0.9080 H 1 UNK 0.0591 14 H3 1.1968 0.7762 2.3509 H 1 UNK 0.0671 15 H4 -1.1914 1.2747 2.2625 H 1 UNK 0.0620 16 H5 -2.5700 0.2208 0.5468 H 1 UNK 0.0633 17 H6 -1.5288 -1.2803 -1.0126 H 1 UNK 0.0831 18 H7 2.4375 -2.6798 -0.1412 H 1 UNK 0.0720 19 H8 2.7284 -1.3481 -1.2298 H 1 UNK 0.0720 @BOND 1 9 4 ar 2 9 8 ar 3 4 5 ar 4 10 3 1 5 10 1 1 6 2 3 1 7 8 7 ar 8 5 1 1 9 5 6 ar 10 7 6 ar 11 2 11 1 12 3 12 1 13 3 13 1 14 6 14 1 15 7 15 1 16 8 16 1 17 9 17 1 18 10 18 1 19 10 19 1 @MOLECULE FDBF04229 11 10 0 0 0 SMALL GASTEIGER @ATOM 1 F -2.0590 1.3710 0.0600 F 1 UNK -0.2353 2 C -1.9360 0.1450 0.6490 C.3 1 UNK 0.1782 3 O -4.0500 -0.3350 -0.4080 O.2 1 UNK -0.2979 4 C1 -3.1450 -0.7010 0.3360 C.2 1 UNK 0.1563 5 C2 -0.6260 -0.4780 0.1570 C.3 1 UNK 0.0819 6 O1 -0.7250 -0.7350 -1.2440 O.3 1 UNK -0.3917 7 H -1.8956 0.2226 1.7154 H 1 UNK 0.0752 8 H1 -3.2148 -1.6350 0.7694 H 1 UNK 0.1058 9 H2 0.1828 0.1981 0.3405 H 1 UNK 0.0590 10 H3 -0.4459 -1.3947 0.6786 H 1 UNK 0.0590 11 H4 -0.8882 0.0973 -1.7147 H 1 UNK 0.2095 @BOND 1 6 5 1 2 3 4 2 3 1 2 1 4 5 2 1 5 4 2 1 6 2 7 1 7 4 8 1 8 5 9 1 9 5 10 1 10 6 11 1 @MOLECULE FDBF04230 15 14 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.6240 0.3810 0.4190 C.3 1 UNK 0.0733 2 O 0.4370 1.6490 -0.2050 O.3 1 UNK -0.3924 3 F -2.0590 1.3710 0.0600 F 1 UNK -0.2349 4 C1 -1.9360 0.1450 0.6490 C.3 1 UNK 0.1832 5 O1 -4.0500 -0.3350 -0.4080 O.2 1 UNK -0.2979 6 C2 -3.1450 -0.7010 0.3360 C.2 1 UNK 0.1566 7 C3 -0.6260 -0.4780 0.1570 C.3 1 UNK 0.1157 8 O2 -0.7250 -0.7350 -1.2440 O.3 1 UNK -0.3862 9 H 0.7577 0.5128 1.4724 H 1 UNK 0.0584 10 H1 1.4918 -0.1010 0.0197 H 1 UNK 0.0584 11 H2 -0.3514 2.0775 0.1634 H 1 UNK 0.2095 12 H3 -1.8956 0.2226 1.7154 H 1 UNK 0.0756 13 H4 -3.2148 -1.6350 0.7694 H 1 UNK 0.1058 14 H5 -0.4969 -1.3791 0.7194 H 1 UNK 0.0649 15 H6 -0.8409 0.1028 -1.7190 H 1 UNK 0.2100 @BOND 1 8 7 1 2 5 6 2 3 2 1 1 4 3 4 1 5 7 1 1 6 7 4 1 7 6 4 1 8 1 9 1 9 1 10 1 10 2 11 1 11 4 12 1 12 6 13 1 13 7 14 1 14 8 15 1 @MOLECULE FDBF04231 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 F -2.0590 1.3710 0.0600 F 1 UNK -0.2413 2 C -1.9360 0.1450 0.6490 C.3 1 UNK 0.1450 3 O -4.0500 -0.3350 -0.4080 O.2 1 UNK -0.2983 4 C1 -3.1450 -0.7010 0.3360 C.2 1 UNK 0.1509 5 H -1.8540 0.2676 1.7088 H 1 UNK 0.0692 6 H1 -1.0603 -0.3401 0.2711 H 1 UNK 0.0692 7 H2 -3.2148 -1.6350 0.7694 H 1 UNK 0.1054 @BOND 1 1 2 1 2 2 4 1 3 3 4 2 4 2 5 1 5 2 6 1 6 4 7 1 @MOLECULE FDBF04232 17 17 0 0 0 SMALL GASTEIGER @ATOM 1 N -5.3620 -0.0900 -0.1340 N.pl3 1 UNK -0.3447 2 C -6.1390 -1.2300 0.2440 C.3 1 UNK -0.0023 3 F -3.9330 2.2510 0.3370 F 1 UNK -0.2036 4 C1 -3.2640 1.1080 0.1290 C.ar 1 UNK 0.1441 5 C2 -1.8690 1.1150 0.1510 C.ar 1 UNK -0.0246 6 C3 -1.1640 -0.0680 -0.0660 C.ar 1 UNK -0.0589 7 C4 -1.8510 -1.2580 -0.3040 C.ar 1 UNK -0.0598 8 C5 -3.2450 -1.2640 -0.3260 C.ar 1 UNK -0.0381 9 C6 -3.9520 -0.0810 -0.1090 C.ar 1 UNK 0.0626 10 H -5.8325 0.7245 -0.4245 H 1 UNK 0.1458 11 H1 -5.4859 -2.0271 0.5322 H 1 UNK 0.0425 12 H2 -6.7397 -1.5428 -0.5844 H 1 UNK 0.0425 13 H3 -6.7726 -0.9728 1.0670 H 1 UNK 0.0425 14 H4 -1.3596 1.9949 0.3277 H 1 UNK 0.0647 15 H5 -0.1321 -0.0631 -0.0505 H 1 UNK 0.0618 16 H6 -1.3281 -2.1333 -0.4637 H 1 UNK 0.0618 17 H7 -3.7542 -2.1440 -0.5029 H 1 UNK 0.0637 @BOND 1 8 7 ar 2 8 9 ar 3 7 6 ar 4 1 9 1 5 1 2 1 6 9 4 ar 7 6 5 ar 8 4 5 ar 9 4 3 1 10 1 10 1 11 2 11 1 12 2 12 1 13 2 13 1 14 5 14 1 15 6 15 1 16 7 16 1 17 8 17 1 @MOLECULE FDBF04233 16 15 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.1770 0.4710 0.0160 C.3 1 UNK 0.0599 2 O 4.2090 -0.8160 0.6390 O.3 1 UNK -0.3935 3 C1 5.4620 1.2490 0.3540 C.3 1 UNK 0.0373 4 C2 7.0800 0.6190 -1.4940 C.3 1 UNK 0.0030 5 N 6.6160 0.5080 -0.1220 N.am 1 UNK -0.3049 6 C3 7.2400 -0.3390 0.7250 C.2 1 UNK 0.2023 7 O1 6.8610 -0.5040 1.8740 O.2 1 UNK -0.2793 8 H 4.1041 0.3500 -1.0446 H 1 UNK 0.0573 9 H1 3.3300 1.0161 0.3769 H 1 UNK 0.0573 10 H2 4.9758 -1.3134 0.3143 H 1 UNK 0.2095 11 H3 5.4335 2.2078 -0.1201 H 1 UNK 0.0487 12 H4 5.5329 1.3770 1.4139 H 1 UNK 0.0487 13 H5 6.4759 1.3296 -2.0184 H 1 UNK 0.0428 14 H6 7.0064 -0.3346 -1.9737 H 1 UNK 0.0428 15 H7 8.0995 0.9438 -1.5006 H 1 UNK 0.0428 16 H8 8.0634 -0.8635 0.3904 H 1 UNK 0.1253 @BOND 1 4 5 1 2 5 3 1 3 5 6 am 4 1 3 1 5 1 2 1 6 6 7 2 7 1 8 1 8 1 9 1 9 2 10 1 10 3 11 1 11 3 12 1 12 4 13 1 13 4 14 1 14 4 15 1 15 6 16 1 @MOLECULE FDBF04234 13 12 0 0 0 SMALL GASTEIGER @ATOM 1 C 9.4100 -6.8180 0.5530 C.3 1 UNK 0.1231 2 C1 9.4570 -5.3310 0.7470 C.2 1 UNK 0.2363 3 N 9.4310 -4.5990 -0.2930 N.am 1 UNK -0.3274 4 O 9.5230 -4.8550 1.8900 O.2 1 UNK -0.2735 5 C2 10.5840 -8.6620 -0.2660 C.3 1 UNK 0.0371 6 O1 10.6230 -7.2470 -0.0710 O.3 1 UNK -0.3738 7 H 9.3056 -7.3001 1.5025 H 1 UNK 0.0656 8 H1 8.5758 -7.0746 -0.0660 H 1 UNK 0.0656 9 H2 9.3783 -5.0126 -1.1849 H 1 UNK 0.1450 10 H3 9.4636 -3.6189 -0.2060 H 1 UNK 0.1450 11 H4 11.4917 -8.9828 -0.7329 H 1 UNK 0.0524 12 H5 9.7530 -8.9131 -0.8916 H 1 UNK 0.0524 13 H6 10.4781 -9.1497 0.6805 H 1 UNK 0.0524 @BOND 1 3 2 am 2 5 6 1 3 6 1 1 4 1 2 1 5 2 4 2 6 1 7 1 7 1 8 1 8 3 9 1 9 3 10 1 10 5 11 1 11 5 12 1 12 5 13 1 @MOLECULE FDBF04235 3 2 0 0 0 SMALL GASTEIGER @ATOM 1 O -1.1970 0.0000 0.0000 O.2 1 UNK -0.1861 2 C 0.0000 0.0000 0.0000 C.1 1 UNK 0.3722 3 O1 1.1970 0.0000 0.0000 O.2 1 UNK -0.1861 @BOND 1 1 2 2 2 2 3 2 @MOLECULE FDBF04236 19 19 0 0 0 SMALL GASTEIGER @ATOM 1 N -4.9790 -2.3990 0.0890 N.3 1 UNK -0.2565 2 N1 -4.7620 -1.0930 -0.1570 N.pl3 1 UNK -0.2827 3 C -3.5030 -0.6130 -0.1350 C.ar 1 UNK 0.0439 4 C1 -2.4100 -1.4750 0.0100 C.ar 1 UNK -0.0394 5 C2 -1.1120 -0.9610 0.0570 C.ar 1 UNK -0.0600 6 C3 -0.9020 0.4200 -0.0130 C.ar 1 UNK -0.0614 7 C4 -1.9920 1.2780 -0.1860 C.ar 1 UNK -0.0571 8 C5 -3.2880 0.7630 -0.2570 C.ar 1 UNK -0.0284 9 C6 -4.4640 1.7120 -0.4680 C.3 1 UNK -0.0379 10 H -5.9787 -2.5939 0.0335 H 1 UNK 0.1404 11 H1 -4.6388 -2.6303 1.0224 H 1 UNK 0.1404 12 H2 -5.5179 -0.4930 -0.3516 H 1 UNK 0.1660 13 H3 -2.5634 -2.4930 0.0824 H 1 UNK 0.0636 14 H4 -0.3070 -1.6010 0.1435 H 1 UNK 0.0618 15 H5 0.0530 0.8037 0.0627 H 1 UNK 0.0618 16 H6 -1.8383 2.2957 -0.2615 H 1 UNK 0.0621 17 H7 -4.1033 2.7170 -0.5376 H 1 UNK 0.0278 18 H8 -5.1396 1.6319 0.3579 H 1 UNK 0.0278 19 H9 -4.9738 1.4526 -1.3723 H 1 UNK 0.0278 @BOND 1 9 8 1 2 8 7 ar 3 8 3 ar 4 7 6 ar 5 2 3 1 6 2 1 1 7 3 4 ar 8 6 5 ar 9 4 5 ar 10 1 10 1 11 1 11 1 12 2 12 1 13 4 13 1 14 5 14 1 15 6 15 1 16 7 16 1 17 9 17 1 18 9 18 1 19 9 19 1 @MOLECULE FDBF04237 32 33 0 0 0 SMALL GASTEIGER @ATOM 1 N -4.9790 -2.3990 0.0890 N.3 1 UNK -0.2565 2 N1 -4.7620 -1.0930 -0.1570 N.pl3 1 UNK -0.2827 3 C 0.4640 0.9820 0.1000 C.ar 1 UNK -0.0176 4 C1 1.5760 0.2390 -0.3040 C.ar 1 UNK -0.0540 5 C2 2.8570 0.7900 -0.2100 C.ar 1 UNK -0.0609 6 C3 3.0370 2.0710 0.3190 C.ar 1 UNK -0.0588 7 C4 1.9260 2.8050 0.7470 C.ar 1 UNK -0.0499 8 C5 0.6430 2.2680 0.6180 C.ar 1 UNK -0.0511 9 C6 2.0960 4.1930 1.3530 C.3 1 UNK -0.0397 10 C7 -3.5030 -0.6130 -0.1350 C.ar 1 UNK 0.0439 11 C8 -2.4100 -1.4750 0.0100 C.ar 1 UNK -0.0388 12 C9 -1.1120 -0.9610 0.0570 C.ar 1 UNK -0.0522 13 C10 -0.9020 0.4200 -0.0130 C.ar 1 UNK -0.0175 14 C11 -1.9920 1.2780 -0.1860 C.ar 1 UNK -0.0493 15 C12 -3.2880 0.7630 -0.2570 C.ar 1 UNK -0.0278 16 C13 -4.4640 1.7120 -0.4680 C.3 1 UNK -0.0379 17 H -5.9787 -2.5939 0.0335 H 1 UNK 0.1404 18 H1 -4.6388 -2.6303 1.0224 H 1 UNK 0.1404 19 H2 -5.5179 -0.4930 -0.3516 H 1 UNK 0.1660 20 H3 1.4515 -0.7171 -0.6720 H 1 UNK 0.0624 21 H4 3.6739 0.2483 -0.5328 H 1 UNK 0.0618 22 H5 3.9845 2.4732 0.3934 H 1 UNK 0.0620 23 H6 -0.1773 2.8237 0.9067 H 1 UNK 0.0626 24 H7 3.1351 4.4470 1.3766 H 1 UNK 0.0278 25 H8 1.7050 4.1977 2.3490 H 1 UNK 0.0278 26 H9 1.5672 4.9088 0.7589 H 1 UNK 0.0278 27 H10 -2.5634 -2.4930 0.0824 H 1 UNK 0.0637 28 H11 -0.3070 -1.6010 0.1435 H 1 UNK 0.0624 29 H12 -1.8383 2.2957 -0.2615 H 1 UNK 0.0627 30 H13 -4.1033 2.7170 -0.5376 H 1 UNK 0.0278 31 H14 -5.1396 1.6319 0.3579 H 1 UNK 0.0278 32 H15 -4.9738 1.4526 -1.3723 H 1 UNK 0.0278 @BOND 1 16 15 1 2 4 5 ar 3 4 3 ar 4 15 14 ar 5 15 10 ar 6 5 6 ar 7 14 13 ar 8 2 10 1 9 2 1 1 10 10 11 ar 11 13 12 ar 12 13 3 1 13 11 12 ar 14 3 8 ar 15 6 7 ar 16 8 7 ar 17 7 9 1 18 1 17 1 19 1 18 1 20 2 19 1 21 4 20 1 22 5 21 1 23 6 22 1 24 8 23 1 25 9 24 1 26 9 25 1 27 9 26 1 28 11 27 1 29 12 28 1 30 14 29 1 31 16 30 1 32 16 31 1 33 16 32 1 @MOLECULE FDBF04238 10 9 0 0 0 SMALL GASTEIGER @ATOM 1 P -2.0890 0.7700 -1.2990 P.3 1 UNK -0.1278 2 C -0.6580 1.9010 -1.4350 C.3 1 UNK -0.0472 3 C1 -3.6350 1.7490 -1.2750 C.3 1 UNK -0.0472 4 H -1.9888 0.0383 -0.1333 H 1 UNK 0.0572 5 H1 -0.7362 2.4680 -2.3390 H 1 UNK 0.0275 6 H2 0.2473 1.3307 -1.4489 H 1 UNK 0.0275 7 H3 -0.6479 2.5659 -0.5967 H 1 UNK 0.0275 8 H4 -3.7121 2.3161 -2.1791 H 1 UNK 0.0275 9 H5 -3.6231 2.4139 -0.4368 H 1 UNK 0.0275 10 H6 -4.4737 1.0894 -1.1951 H 1 UNK 0.0275 @BOND 1 2 1 1 2 1 3 1 3 1 4 1 4 2 5 1 5 2 6 1 6 2 7 1 7 3 8 1 8 3 9 1 9 3 10 1 @MOLECULE FDBF04239 10 9 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.6740 1.1300 -1.4350 C.3 1 UNK -0.0618 2 P -2.0890 0.7700 -1.2990 P.3 1 UNK -0.1374 3 C1 -0.6580 1.9010 -1.4350 C.3 1 UNK -0.0406 4 H 1.4864 1.8216 -1.5156 H 1 UNK 0.0233 5 H1 0.6958 0.4557 -2.2655 H 1 UNK 0.0233 6 H2 0.7658 0.5766 -0.5238 H 1 UNK 0.0233 7 H3 -3.2575 1.5041 -1.3030 H 1 UNK 0.0544 8 H4 -1.9994 0.0542 -0.1225 H 1 UNK 0.0544 9 H5 -0.7386 2.4553 -2.3467 H 1 UNK 0.0306 10 H6 -0.6664 2.5555 -0.5885 H 1 UNK 0.0306 @BOND 1 1 3 1 2 3 2 1 3 1 4 1 4 1 5 1 5 1 6 1 6 2 7 1 7 2 8 1 8 3 9 1 9 3 10 1 @MOLECULE FDBF04240 13 12 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.9520 -0.1920 0.2510 C.3 1 UNK -0.0447 2 P -2.0890 0.7700 -1.2990 P.3 1 UNK -0.1154 3 C1 -0.6580 1.9010 -1.4350 C.3 1 UNK -0.0447 4 C2 -3.6350 1.7490 -1.2750 C.3 1 UNK -0.0447 5 H -1.0481 -0.7643 0.2368 H 1 UNK 0.0277 6 H1 -2.7903 -0.8514 0.3368 H 1 UNK 0.0277 7 H2 -1.9375 0.4770 1.0859 H 1 UNK 0.0277 8 H3 -0.7345 2.4657 -2.3406 H 1 UNK 0.0277 9 H4 0.2474 1.3309 -1.4455 H 1 UNK 0.0277 10 H5 -0.6498 2.5680 -0.5984 H 1 UNK 0.0277 11 H6 -3.7150 2.3116 -2.1816 H 1 UNK 0.0277 12 H7 -3.6205 2.4181 -0.4401 H 1 UNK 0.0277 13 H8 -4.4734 1.0897 -1.1892 H 1 UNK 0.0277 @BOND 1 3 2 1 2 2 4 1 3 2 1 1 4 1 5 1 5 1 6 1 6 1 7 1 7 3 8 1 8 3 9 1 9 3 10 1 10 4 11 1 11 4 12 1 12 4 13 1 @MOLECULE FDBF04241 13 12 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.6740 1.1300 -1.4350 C.3 1 UNK -0.0616 2 P -2.0890 0.7700 -1.2990 P.3 1 UNK -0.1248 3 C1 -0.6580 1.9010 -1.4350 C.3 1 UNK -0.0381 4 C2 -3.6350 1.7490 -1.2750 C.3 1 UNK -0.0470 5 H 1.4864 1.8216 -1.5156 H 1 UNK 0.0233 6 H1 0.6958 0.4557 -2.2655 H 1 UNK 0.0233 7 H2 0.7658 0.5766 -0.5238 H 1 UNK 0.0233 8 H3 -1.9888 0.0383 -0.1333 H 1 UNK 0.0575 9 H4 -0.7386 2.4553 -2.3467 H 1 UNK 0.0308 10 H5 -0.6664 2.5555 -0.5885 H 1 UNK 0.0308 11 H6 -3.7121 2.3161 -2.1791 H 1 UNK 0.0275 12 H7 -3.6231 2.4139 -0.4368 H 1 UNK 0.0275 13 H8 -4.4737 1.0894 -1.1951 H 1 UNK 0.0275 @BOND 1 1 3 1 2 3 2 1 3 2 4 1 4 1 5 1 5 1 6 1 6 1 7 1 7 2 8 1 8 3 9 1 9 3 10 1 10 4 11 1 11 4 12 1 12 4 13 1 @MOLECULE FDBF04242 11 10 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.6350 1.7490 -1.2750 C.3 1 UNK -0.0145 2 O -6.0340 1.6570 -0.9380 O.3 1 UNK -0.3947 3 C1 -4.8810 0.8500 -1.1890 C.3 1 UNK 0.0476 4 P -2.0890 0.7700 -1.2990 P.3 1 UNK -0.1349 5 H -3.6897 2.3316 -2.1708 H 1 UNK 0.0330 6 H1 -3.6175 2.3760 -0.4082 H 1 UNK 0.0330 7 H2 -6.8195 1.0905 -0.8837 H 1 UNK 0.2094 8 H3 -4.7584 0.1456 -0.3929 H 1 UNK 0.0560 9 H4 -5.0069 0.3254 -2.1130 H 1 UNK 0.0560 10 H5 -2.0816 -0.0509 -2.4082 H 1 UNK 0.0544 11 H6 -2.0144 -0.0001 -0.1563 H 1 UNK 0.0544 @BOND 1 4 1 1 2 1 3 1 3 3 2 1 4 1 5 1 5 1 6 1 6 2 7 1 7 3 8 1 8 3 9 1 9 4 10 1 10 4 11 1 @MOLECULE FDBF04243 12 11 0 0 0 SMALL GASTEIGER @ATOM 1 P 2.1050 2.2600 -1.2990 P.3 1 UNK -0.1368 2 C 0.6740 1.1300 -1.4350 C.3 1 UNK -0.0343 3 P1 -2.0890 0.7700 -1.2990 P.3 1 UNK -0.1368 4 C1 -0.6580 1.9010 -1.4350 C.3 1 UNK -0.0343 5 H 3.2732 1.5254 -1.3031 H 1 UNK 0.0544 6 H1 2.0158 2.9757 -0.1225 H 1 UNK 0.0544 7 H2 0.7545 0.5757 -2.3467 H 1 UNK 0.0312 8 H3 0.6823 0.4757 -0.5884 H 1 UNK 0.0312 9 H4 -3.2575 1.5041 -1.3030 H 1 UNK 0.0544 10 H5 -1.9994 0.0542 -0.1225 H 1 UNK 0.0544 11 H6 -0.7386 2.4553 -2.3467 H 1 UNK 0.0312 12 H7 -0.6664 2.5555 -0.5885 H 1 UNK 0.0312 @BOND 1 2 4 1 2 2 1 1 3 4 3 1 4 1 5 1 5 1 6 1 6 2 7 1 7 2 8 1 8 3 9 1 9 3 10 1 10 4 11 1 11 4 12 1 @MOLECULE FDBF04244 16 15 0 0 0 SMALL GASTEIGER @ATOM 1 P -2.0890 0.7700 -1.2990 P.3 1 UNK -0.1125 2 C -0.6580 1.9010 -1.4350 C.3 1 UNK -0.0356 3 C1 -1.9520 -0.1920 0.2510 C.3 1 UNK -0.0445 4 C2 0.6740 1.1300 -1.4350 C.3 1 UNK -0.0614 5 C3 -3.6350 1.7490 -1.2750 C.3 1 UNK -0.0445 6 H -0.7386 2.4553 -2.3467 H 1 UNK 0.0310 7 H1 -0.6664 2.5555 -0.5885 H 1 UNK 0.0310 8 H2 -1.0481 -0.7643 0.2368 H 1 UNK 0.0277 9 H3 -2.7903 -0.8514 0.3368 H 1 UNK 0.0277 10 H4 -1.9375 0.4770 1.0859 H 1 UNK 0.0277 11 H5 0.7031 0.4683 -2.2753 H 1 UNK 0.0233 12 H6 0.7579 0.5630 -0.5315 H 1 UNK 0.0233 13 H7 1.4871 1.8227 -1.4982 H 1 UNK 0.0233 14 H8 -3.7150 2.3116 -2.1816 H 1 UNK 0.0277 15 H9 -3.6205 2.4181 -0.4401 H 1 UNK 0.0277 16 H10 -4.4734 1.0897 -1.1892 H 1 UNK 0.0277 @BOND 1 2 4 1 2 2 1 1 3 1 5 1 4 1 3 1 5 2 6 1 6 2 7 1 7 3 8 1 8 3 9 1 9 3 10 1 10 4 11 1 11 4 12 1 12 4 13 1 13 5 14 1 14 5 15 1 15 5 16 1 @MOLECULE FDBF04245 17 16 0 0 0 SMALL GASTEIGER @ATOM 1 O -6.0340 1.6570 -0.9380 O.3 1 UNK -0.3797 2 C -3.6350 1.7490 -1.2750 C.3 1 UNK -0.0142 3 P -2.0890 0.7700 -1.2990 P.3 1 UNK -0.1349 4 C1 -4.8810 0.8500 -1.1890 C.3 1 UNK 0.0511 5 C2 -7.1890 0.8190 -0.8420 C.3 1 UNK 0.0449 6 C3 -8.4310 1.6880 -0.5690 C.3 1 UNK -0.0416 7 H -3.6897 2.3316 -2.1708 H 1 UNK 0.0331 8 H1 -3.6175 2.3760 -0.4082 H 1 UNK 0.0331 9 H2 -2.0816 -0.0509 -2.4082 H 1 UNK 0.0544 10 H3 -2.0144 -0.0001 -0.1563 H 1 UNK 0.0544 11 H4 -4.7584 0.1456 -0.3929 H 1 UNK 0.0563 12 H5 -5.0069 0.3254 -2.1130 H 1 UNK 0.0563 13 H6 -7.0583 0.1216 -0.0411 H 1 UNK 0.0557 14 H7 -7.3209 0.2860 -1.7604 H 1 UNK 0.0557 15 H8 -8.2986 2.2208 0.3494 H 1 UNK 0.0252 16 H9 -9.2956 1.0618 -0.4966 H 1 UNK 0.0252 17 H10 -8.5616 2.3852 -1.3701 H 1 UNK 0.0252 @BOND 1 3 2 1 2 2 4 1 3 4 1 1 4 1 5 1 5 5 6 1 6 2 7 1 7 2 8 1 8 3 9 1 9 3 10 1 10 4 11 1 11 4 12 1 12 5 13 1 13 5 14 1 14 6 15 1 15 6 16 1 16 6 17 1 @MOLECULE FDBF04246 16 15 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.6350 1.7490 -1.2750 C.3 1 UNK -0.0378 2 C1 -0.6580 1.9010 -1.4350 C.3 1 UNK -0.0378 3 C2 0.6740 1.1300 -1.4350 C.3 1 UNK -0.0616 4 C3 -4.8810 0.8500 -1.1890 C.3 1 UNK -0.0616 5 P -2.0890 0.7700 -1.2990 P.3 1 UNK -0.1219 6 H -3.6897 2.3316 -2.1708 H 1 UNK 0.0308 7 H1 -3.6175 2.3760 -0.4082 H 1 UNK 0.0308 8 H2 -0.7386 2.4553 -2.3467 H 1 UNK 0.0308 9 H3 -0.6664 2.5555 -0.5885 H 1 UNK 0.0308 10 H4 0.7031 0.4683 -2.2753 H 1 UNK 0.0233 11 H5 0.7579 0.5630 -0.5315 H 1 UNK 0.0233 12 H6 1.4871 1.8227 -1.4982 H 1 UNK 0.0233 13 H7 -4.9205 0.2121 -2.0472 H 1 UNK 0.0233 14 H8 -5.7595 1.4601 -1.1573 H 1 UNK 0.0233 15 H9 -4.8294 0.2527 -0.3027 H 1 UNK 0.0233 16 H10 -1.9888 0.0383 -0.1333 H 1 UNK 0.0577 @BOND 1 2 3 1 2 2 5 1 3 5 1 1 4 1 4 1 5 1 6 1 6 1 7 1 7 2 8 1 8 2 9 1 9 3 10 1 10 3 11 1 11 3 12 1 12 4 13 1 13 4 14 1 14 4 15 1 15 5 16 1 @MOLECULE FDBF04247 15 14 0 0 0 SMALL GASTEIGER @ATOM 1 P 2.1050 2.2600 -1.2990 P.3 1 UNK -0.1368 2 P1 -2.0890 0.7700 -1.2990 P.3 1 UNK -0.1243 3 C -0.6580 1.9010 -1.4350 C.3 1 UNK -0.0318 4 C1 -1.9520 -0.1920 0.2510 C.3 1 UNK -0.0470 5 C2 0.6740 1.1300 -1.4350 C.3 1 UNK -0.0341 6 H 3.2732 1.5254 -1.3031 H 1 UNK 0.0544 7 H1 2.0158 2.9757 -0.1225 H 1 UNK 0.0544 8 H2 -2.1003 -0.0914 -2.3771 H 1 UNK 0.0575 9 H3 -0.7386 2.4553 -2.3467 H 1 UNK 0.0314 10 H4 -0.6664 2.5555 -0.5885 H 1 UNK 0.0314 11 H5 -1.9434 0.4767 1.0862 H 1 UNK 0.0275 12 H6 -1.0452 -0.7599 0.2394 H 1 UNK 0.0275 13 H7 -2.7873 -0.8555 0.3340 H 1 UNK 0.0275 14 H8 0.7545 0.5757 -2.3467 H 1 UNK 0.0312 15 H9 0.6823 0.4757 -0.5884 H 1 UNK 0.0312 @BOND 1 3 5 1 2 3 2 1 3 5 1 1 4 2 4 1 5 1 6 1 6 1 7 1 7 2 8 1 8 3 9 1 9 3 10 1 10 4 11 1 11 4 12 1 12 4 13 1 13 5 14 1 14 5 15 1 @MOLECULE FDBF04248 14 13 0 0 0 SMALL GASTEIGER @ATOM 1 P -2.0890 0.7700 -1.2990 P.3 1 UNK -0.1224 2 C -0.6580 1.9010 -1.4350 C.3 1 UNK -0.0469 3 O -3.0780 -1.7560 1.7220 O.3 1 UNK -0.3947 4 C1 -1.9520 -0.1920 0.2510 C.3 1 UNK -0.0119 5 C2 -3.1120 -1.1930 0.4090 C.3 1 UNK 0.0479 6 H -2.1003 -0.0914 -2.3771 H 1 UNK 0.0575 7 H1 -0.6502 2.5684 -0.5987 H 1 UNK 0.0275 8 H2 -0.7342 2.4652 -2.3409 H 1 UNK 0.0275 9 H3 0.2475 1.3310 -1.4449 H 1 UNK 0.0275 10 H4 -3.8082 -2.3866 1.8224 H 1 UNK 0.2094 11 H5 -1.9630 0.4842 1.0802 H 1 UNK 0.0333 12 H6 -1.0373 -0.7463 0.2180 H 1 UNK 0.0333 13 H7 -3.0117 -1.9730 -0.3165 H 1 UNK 0.0560 14 H8 -4.0432 -0.6870 0.2612 H 1 UNK 0.0560 @BOND 1 2 1 1 2 1 4 1 3 4 5 1 4 5 3 1 5 1 6 1 6 2 7 1 7 2 8 1 8 2 9 1 9 3 10 1 10 4 11 1 11 4 12 1 12 5 13 1 13 5 14 1 @MOLECULE FDBF04249 18 17 0 0 0 SMALL GASTEIGER @ATOM 1 P 2.1050 2.2600 -1.2990 P.3 1 UNK -0.1368 2 P1 -2.0890 0.7700 -1.2990 P.3 1 UNK -0.1119 3 C -0.6580 1.9010 -1.4350 C.3 1 UNK -0.0293 4 C1 -1.9520 -0.1920 0.2510 C.3 1 UNK -0.0445 5 C2 0.6740 1.1300 -1.4350 C.3 1 UNK -0.0338 6 C3 -3.6350 1.7490 -1.2750 C.3 1 UNK -0.0445 7 H 3.2732 1.5254 -1.3031 H 1 UNK 0.0544 8 H1 2.0158 2.9757 -0.1225 H 1 UNK 0.0544 9 H2 -0.7386 2.4553 -2.3467 H 1 UNK 0.0316 10 H3 -0.6664 2.5555 -0.5885 H 1 UNK 0.0316 11 H4 -1.0481 -0.7643 0.2368 H 1 UNK 0.0277 12 H5 -2.7903 -0.8514 0.3368 H 1 UNK 0.0277 13 H6 -1.9375 0.4770 1.0859 H 1 UNK 0.0277 14 H7 0.7545 0.5757 -2.3467 H 1 UNK 0.0312 15 H8 0.6823 0.4757 -0.5884 H 1 UNK 0.0312 16 H9 -3.7150 2.3116 -2.1816 H 1 UNK 0.0277 17 H10 -3.6205 2.4181 -0.4401 H 1 UNK 0.0277 18 H11 -4.4734 1.0897 -1.1892 H 1 UNK 0.0277 @BOND 1 3 5 1 2 3 2 1 3 5 1 1 4 2 6 1 5 2 4 1 6 1 7 1 7 1 8 1 8 3 9 1 9 3 10 1 10 4 11 1 11 4 12 1 12 4 13 1 13 5 14 1 14 5 15 1 15 6 16 1 16 6 17 1 17 6 18 1 @MOLECULE FDBF04250 19 18 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.6350 1.7490 -1.2750 C.3 1 UNK -0.0353 2 C1 -0.6580 1.9010 -1.4350 C.3 1 UNK -0.0353 3 C2 -1.9520 -0.1920 0.2510 C.3 1 UNK -0.0443 4 C3 0.6740 1.1300 -1.4350 C.3 1 UNK -0.0614 5 C4 -4.8810 0.8500 -1.1890 C.3 1 UNK -0.0614 6 P -2.0890 0.7700 -1.2990 P.3 1 UNK -0.1096 7 H -3.6897 2.3316 -2.1708 H 1 UNK 0.0310 8 H1 -3.6175 2.3760 -0.4082 H 1 UNK 0.0310 9 H2 -0.7386 2.4553 -2.3467 H 1 UNK 0.0310 10 H3 -0.6664 2.5555 -0.5885 H 1 UNK 0.0310 11 H4 -1.0481 -0.7643 0.2368 H 1 UNK 0.0277 12 H5 -2.7903 -0.8514 0.3368 H 1 UNK 0.0277 13 H6 -1.9375 0.4770 1.0859 H 1 UNK 0.0277 14 H7 0.7031 0.4683 -2.2753 H 1 UNK 0.0233 15 H8 0.7579 0.5630 -0.5315 H 1 UNK 0.0233 16 H9 1.4871 1.8227 -1.4982 H 1 UNK 0.0233 17 H10 -4.9205 0.2121 -2.0472 H 1 UNK 0.0233 18 H11 -5.7595 1.4601 -1.1573 H 1 UNK 0.0233 19 H12 -4.8294 0.2527 -0.3027 H 1 UNK 0.0233 @BOND 1 2 4 1 2 2 6 1 3 6 1 1 4 6 3 1 5 1 5 1 6 1 7 1 7 1 8 1 8 2 9 1 9 2 10 1 10 3 11 1 11 3 12 1 12 3 13 1 13 4 14 1 14 4 15 1 15 4 16 1 16 5 17 1 17 5 18 1 18 5 19 1 @MOLECULE FDBF04251 17 16 0 0 0 SMALL GASTEIGER @ATOM 1 P -2.0890 0.7700 -1.2990 P.3 1 UNK -0.1195 2 C -0.6580 1.9010 -1.4350 C.3 1 UNK -0.0378 3 O -3.0780 -1.7560 1.7220 O.3 1 UNK -0.3947 4 C1 -1.9520 -0.1920 0.2510 C.3 1 UNK -0.0117 5 C2 0.6740 1.1300 -1.4350 C.3 1 UNK -0.0616 6 C3 -3.1120 -1.1930 0.4090 C.3 1 UNK 0.0479 7 H -2.1003 -0.0914 -2.3771 H 1 UNK 0.0578 8 H1 -0.7386 2.4553 -2.3467 H 1 UNK 0.0308 9 H2 -0.6664 2.5555 -0.5885 H 1 UNK 0.0308 10 H3 -3.8082 -2.3866 1.8224 H 1 UNK 0.2094 11 H4 -1.9630 0.4842 1.0802 H 1 UNK 0.0333 12 H5 -1.0373 -0.7463 0.2180 H 1 UNK 0.0333 13 H6 0.7031 0.4683 -2.2753 H 1 UNK 0.0233 14 H7 0.7579 0.5630 -0.5315 H 1 UNK 0.0233 15 H8 1.4871 1.8227 -1.4982 H 1 UNK 0.0233 16 H9 -3.0117 -1.9730 -0.3165 H 1 UNK 0.0560 17 H10 -4.0432 -0.6870 0.2612 H 1 UNK 0.0560 @BOND 1 2 5 1 2 2 1 1 3 1 4 1 4 4 6 1 5 6 3 1 6 1 7 1 7 2 8 1 8 2 9 1 9 3 10 1 10 4 11 1 11 4 12 1 12 5 13 1 13 5 14 1 14 5 15 1 15 6 16 1 16 6 17 1 @MOLECULE FDBF04252 18 17 0 0 0 SMALL GASTEIGER @ATOM 1 P 2.1050 2.2600 -1.2990 P.3 1 UNK -0.1243 2 P1 -2.0890 0.7700 -1.2990 P.3 1 UNK -0.1243 3 C -0.6580 1.9010 -1.4350 C.3 1 UNK -0.0315 4 C1 3.6510 1.2820 -1.2750 C.3 1 UNK -0.0470 5 C2 0.6740 1.1300 -1.4350 C.3 1 UNK -0.0315 6 C3 -3.6350 1.7490 -1.2750 C.3 1 UNK -0.0470 7 H 2.0048 2.9916 -0.1332 H 1 UNK 0.0575 8 H1 -1.9888 0.0383 -0.1333 H 1 UNK 0.0575 9 H2 -0.7386 2.4553 -2.3467 H 1 UNK 0.0314 10 H3 -0.6664 2.5555 -0.5885 H 1 UNK 0.0314 11 H4 3.7283 0.7149 -2.1790 H 1 UNK 0.0275 12 H5 3.6395 0.6171 -0.4367 H 1 UNK 0.0275 13 H6 4.4894 1.9420 -1.1952 H 1 UNK 0.0275 14 H7 0.7545 0.5757 -2.3467 H 1 UNK 0.0314 15 H8 0.6823 0.4757 -0.5884 H 1 UNK 0.0314 16 H9 -3.7121 2.3161 -2.1791 H 1 UNK 0.0275 17 H10 -3.6231 2.4139 -0.4368 H 1 UNK 0.0275 18 H11 -4.4737 1.0894 -1.1951 H 1 UNK 0.0275 @BOND 1 3 5 1 2 3 2 1 3 5 1 1 4 1 4 1 5 2 6 1 6 1 7 1 7 2 8 1 8 3 9 1 9 3 10 1 10 4 11 1 11 4 12 1 12 4 13 1 13 5 14 1 14 5 15 1 15 6 16 1 16 6 17 1 17 6 18 1 @MOLECULE FDBF04253 18 17 0 0 0 SMALL GASTEIGER @ATOM 1 P 2.1050 2.2600 -1.2990 P.3 1 UNK -0.1213 2 P1 -2.0890 0.7700 -1.2990 P.3 1 UNK -0.1368 3 C -0.6580 1.9010 -1.4350 C.3 1 UNK -0.0340 4 C1 3.6510 1.2820 -1.2750 C.3 1 UNK -0.0378 5 C2 0.6740 1.1300 -1.4350 C.3 1 UNK -0.0315 6 C3 4.8970 2.1810 -1.1880 C.3 1 UNK -0.0616 7 H 2.0048 2.9916 -0.1332 H 1 UNK 0.0577 8 H1 -3.2575 1.5041 -1.3030 H 1 UNK 0.0544 9 H2 -1.9994 0.0542 -0.1225 H 1 UNK 0.0544 10 H3 -0.7386 2.4553 -2.3467 H 1 UNK 0.0312 11 H4 -0.6664 2.5555 -0.5885 H 1 UNK 0.0312 12 H5 3.7062 0.7000 -2.1712 H 1 UNK 0.0308 13 H6 3.6333 0.6547 -0.4083 H 1 UNK 0.0308 14 H7 0.7545 0.5757 -2.3467 H 1 UNK 0.0314 15 H8 0.6823 0.4757 -0.5884 H 1 UNK 0.0314 16 H9 4.9369 2.8192 -2.0459 H 1 UNK 0.0233 17 H10 5.7755 1.5709 -1.1561 H 1 UNK 0.0233 18 H11 4.8450 2.7779 -0.3015 H 1 UNK 0.0233 @BOND 1 3 5 1 2 3 2 1 3 5 1 1 4 1 4 1 5 4 6 1 6 1 7 1 7 2 8 1 8 2 9 1 9 3 10 1 10 3 11 1 11 4 12 1 12 4 13 1 13 5 14 1 14 5 15 1 15 6 16 1 16 6 17 1 17 6 18 1 @MOLECULE FDBF04254 17 16 0 0 0 SMALL GASTEIGER @ATOM 1 O -6.0340 1.6570 -0.9380 O.3 1 UNK -0.3947 2 C -3.6350 1.7490 -1.2750 C.3 1 UNK -0.0095 3 C1 -0.6580 1.9010 -1.4350 C.3 1 UNK -0.0444 4 C2 -1.9520 -0.1920 0.2510 C.3 1 UNK -0.0444 5 C3 -4.8810 0.8500 -1.1890 C.3 1 UNK 0.0481 6 P -2.0890 0.7700 -1.2990 P.3 1 UNK -0.1101 7 H -6.8195 1.0905 -0.8837 H 1 UNK 0.2094 8 H1 -3.6897 2.3316 -2.1708 H 1 UNK 0.0335 9 H2 -3.6175 2.3760 -0.4082 H 1 UNK 0.0335 10 H3 -0.7345 2.4657 -2.3406 H 1 UNK 0.0277 11 H4 0.2474 1.3309 -1.4455 H 1 UNK 0.0277 12 H5 -0.6498 2.5680 -0.5984 H 1 UNK 0.0277 13 H6 -1.0481 -0.7643 0.2368 H 1 UNK 0.0277 14 H7 -2.7903 -0.8514 0.3368 H 1 UNK 0.0277 15 H8 -1.9375 0.4770 1.0859 H 1 UNK 0.0277 16 H9 -4.7584 0.1456 -0.3929 H 1 UNK 0.0560 17 H10 -5.0069 0.3254 -2.1130 H 1 UNK 0.0560 @BOND 1 3 6 1 2 6 2 1 3 6 4 1 4 2 5 1 5 5 1 1 6 1 7 1 7 2 8 1 8 2 9 1 9 3 10 1 10 3 11 1 11 3 12 1 12 4 13 1 13 4 14 1 14 4 15 1 15 5 16 1 16 5 17 1 @MOLECULE FDBF04255 20 19 0 0 0 SMALL GASTEIGER @ATOM 1 P 2.1050 2.2600 -1.2990 P.3 1 UNK -0.1071 2 C -0.6580 1.9010 -1.4350 C.3 1 UNK -0.0614 3 O 6.0500 1.3740 -0.9380 O.3 1 UNK -0.3947 4 C1 0.6740 1.1300 -1.4350 C.3 1 UNK -0.0353 5 C2 3.6510 1.2820 -1.2750 C.3 1 UNK -0.0092 6 C3 1.9680 3.2230 0.2510 C.3 1 UNK -0.0442 7 C4 4.8970 2.1810 -1.1880 C.3 1 UNK 0.0481 8 H -1.4704 1.2094 -1.5157 H 1 UNK 0.0233 9 H1 -0.6798 2.5753 -2.2655 H 1 UNK 0.0233 10 H2 -0.7498 2.4543 -0.5238 H 1 UNK 0.0233 11 H3 6.8355 1.9405 -0.8831 H 1 UNK 0.2094 12 H4 0.7545 0.5757 -2.3467 H 1 UNK 0.0310 13 H5 0.6823 0.4757 -0.5884 H 1 UNK 0.0310 14 H6 3.7062 0.7000 -2.1712 H 1 UNK 0.0335 15 H7 3.6333 0.6547 -0.4083 H 1 UNK 0.0335 16 H8 1.0638 3.7949 0.2368 H 1 UNK 0.0277 17 H9 2.8060 3.8828 0.3362 H 1 UNK 0.0277 18 H10 1.9541 2.5544 1.0863 H 1 UNK 0.0277 19 H11 4.7744 2.8845 -0.3911 H 1 UNK 0.0560 20 H12 5.0229 2.7067 -2.1114 H 1 UNK 0.0560 @BOND 1 2 4 1 2 4 1 1 3 1 5 1 4 1 6 1 5 5 7 1 6 7 3 1 7 2 8 1 8 2 9 1 9 2 10 1 10 3 11 1 11 4 12 1 12 4 13 1 13 5 14 1 14 5 15 1 15 6 16 1 16 6 17 1 17 6 18 1 18 7 19 1 19 7 20 1 @MOLECULE FDBF04256 20 19 0 0 0 SMALL GASTEIGER @ATOM 1 P 2.1050 2.2600 -1.2990 P.3 1 UNK -0.1071 2 O 6.0500 1.3740 -0.9380 O.3 1 UNK -0.3947 3 C 0.6740 1.1300 -1.4350 C.3 1 UNK -0.0442 4 C1 3.6510 1.2820 -1.2750 C.3 1 UNK -0.0092 5 C2 1.9680 3.2230 0.2510 C.3 1 UNK -0.0353 6 C3 4.8970 2.1810 -1.1880 C.3 1 UNK 0.0481 7 C4 3.1270 4.2240 0.4090 C.3 1 UNK -0.0614 8 H 6.8355 1.9405 -0.8831 H 1 UNK 0.2094 9 H1 0.7505 0.5649 -2.3404 H 1 UNK 0.0277 10 H2 -0.2312 1.7005 -1.4460 H 1 UNK 0.0277 11 H3 0.6652 0.4633 -0.5981 H 1 UNK 0.0277 12 H4 3.7062 0.7000 -2.1712 H 1 UNK 0.0335 13 H5 3.6333 0.6547 -0.4083 H 1 UNK 0.0335 14 H6 1.9792 2.5471 1.0804 H 1 UNK 0.0310 15 H7 1.0533 3.7772 0.2175 H 1 UNK 0.0310 16 H8 4.7744 2.8845 -0.3911 H 1 UNK 0.0560 17 H9 5.0229 2.7067 -2.1114 H 1 UNK 0.0560 18 H10 4.0549 3.6925 0.4451 H 1 UNK 0.0233 19 H11 2.9982 4.7787 1.3149 H 1 UNK 0.0233 20 H12 3.1334 4.8966 -0.4232 H 1 UNK 0.0233 @BOND 1 3 1 1 2 1 4 1 3 1 5 1 4 4 6 1 5 6 2 1 6 5 7 1 7 2 8 1 8 3 9 1 9 3 10 1 10 3 11 1 11 4 12 1 12 4 13 1 13 5 14 1 14 5 15 1 15 6 16 1 16 6 17 1 17 7 18 1 18 7 19 1 19 7 20 1 @MOLECULE FDBF04257 22 21 0 0 0 SMALL GASTEIGER @ATOM 1 P 2.1050 2.2600 -1.2990 P.3 1 UNK -0.1067 2 C -0.6580 1.9010 -1.4350 C.3 1 UNK -0.0613 3 C1 0.6740 1.1300 -1.4350 C.3 1 UNK -0.0351 4 C2 3.6510 1.2820 -1.2750 C.3 1 UNK -0.0351 5 C3 1.9680 3.2230 0.2510 C.3 1 UNK -0.0351 6 C4 4.8970 2.1810 -1.1880 C.3 1 UNK -0.0613 7 C5 3.1270 4.2240 0.4090 C.3 1 UNK -0.0613 8 H -1.4704 1.2094 -1.5157 H 1 UNK 0.0233 9 H1 -0.6798 2.5753 -2.2655 H 1 UNK 0.0233 10 H2 -0.7498 2.4543 -0.5238 H 1 UNK 0.0233 11 H3 0.7545 0.5757 -2.3467 H 1 UNK 0.0310 12 H4 0.6823 0.4757 -0.5884 H 1 UNK 0.0310 13 H5 3.7062 0.7000 -2.1712 H 1 UNK 0.0310 14 H6 3.6333 0.6547 -0.4083 H 1 UNK 0.0310 15 H7 1.9792 2.5471 1.0804 H 1 UNK 0.0310 16 H8 1.0533 3.7772 0.2175 H 1 UNK 0.0310 17 H9 4.9369 2.8192 -2.0459 H 1 UNK 0.0233 18 H10 5.7755 1.5709 -1.1561 H 1 UNK 0.0233 19 H11 4.8450 2.7779 -0.3015 H 1 UNK 0.0233 20 H12 4.0549 3.6925 0.4451 H 1 UNK 0.0233 21 H13 2.9982 4.7787 1.3149 H 1 UNK 0.0233 22 H14 3.1334 4.8966 -0.4232 H 1 UNK 0.0233 @BOND 1 2 3 1 2 3 1 1 3 1 4 1 4 1 5 1 5 4 6 1 6 5 7 1 7 2 8 1 8 2 9 1 9 2 10 1 10 3 11 1 11 3 12 1 12 4 13 1 13 4 14 1 14 5 15 1 15 5 16 1 16 6 17 1 17 6 18 1 18 6 19 1 19 7 20 1 20 7 21 1 21 7 22 1 @MOLECULE FDBF04258 21 20 0 0 0 SMALL GASTEIGER @ATOM 1 P 2.1050 2.2600 -1.2990 P.3 1 UNK -0.1243 2 P1 -2.0890 0.7700 -1.2990 P.3 1 UNK -0.1119 3 C -0.6580 1.9010 -1.4350 C.3 1 UNK -0.0291 4 C1 0.6740 1.1300 -1.4350 C.3 1 UNK -0.0313 5 C2 -3.6350 1.7490 -1.2750 C.3 1 UNK -0.0445 6 C3 -1.9520 -0.1920 0.2510 C.3 1 UNK -0.0445 7 C4 1.9680 3.2230 0.2510 C.3 1 UNK -0.0470 8 H 2.1170 3.1210 -2.3774 H 1 UNK 0.0575 9 H1 -0.7386 2.4553 -2.3467 H 1 UNK 0.0316 10 H2 -0.6664 2.5555 -0.5885 H 1 UNK 0.0316 11 H3 0.7545 0.5757 -2.3467 H 1 UNK 0.0314 12 H4 0.6823 0.4757 -0.5884 H 1 UNK 0.0314 13 H5 -3.7150 2.3116 -2.1816 H 1 UNK 0.0277 14 H6 -3.6205 2.4181 -0.4401 H 1 UNK 0.0277 15 H7 -4.4734 1.0897 -1.1892 H 1 UNK 0.0277 16 H8 -1.0481 -0.7643 0.2368 H 1 UNK 0.0277 17 H9 -2.7903 -0.8514 0.3368 H 1 UNK 0.0277 18 H10 -1.9375 0.4770 1.0859 H 1 UNK 0.0277 19 H11 1.9588 2.5546 1.0865 H 1 UNK 0.0275 20 H12 1.0615 3.7913 0.2389 H 1 UNK 0.0275 21 H13 2.8036 3.8861 0.3339 H 1 UNK 0.0275 @BOND 1 3 4 1 2 3 2 1 3 4 1 1 4 1 7 1 5 2 5 1 6 2 6 1 7 1 8 1 8 3 9 1 9 3 10 1 10 4 11 1 11 4 12 1 12 5 13 1 13 5 14 1 14 5 15 1 15 6 16 1 16 6 17 1 17 6 18 1 18 7 19 1 19 7 20 1 20 7 21 1 @MOLECULE FDBF04259 21 20 0 0 0 SMALL GASTEIGER @ATOM 1 P 2.1050 2.2600 -1.2990 P.3 1 UNK -0.1090 2 P1 -2.0890 0.7700 -1.2990 P.3 1 UNK -0.1368 3 C -0.6580 1.9010 -1.4350 C.3 1 UNK -0.0338 4 C1 0.6740 1.1300 -1.4350 C.3 1 UNK -0.0290 5 C2 3.6510 1.2820 -1.2750 C.3 1 UNK -0.0353 6 C3 1.9680 3.2230 0.2510 C.3 1 UNK -0.0443 7 C4 4.8970 2.1810 -1.1880 C.3 1 UNK -0.0614 8 H -3.2575 1.5041 -1.3030 H 1 UNK 0.0544 9 H1 -1.9994 0.0542 -0.1225 H 1 UNK 0.0544 10 H2 -0.7386 2.4553 -2.3467 H 1 UNK 0.0312 11 H3 -0.6664 2.5555 -0.5885 H 1 UNK 0.0312 12 H4 0.7545 0.5757 -2.3467 H 1 UNK 0.0316 13 H5 0.6823 0.4757 -0.5884 H 1 UNK 0.0316 14 H6 3.7062 0.7000 -2.1712 H 1 UNK 0.0310 15 H7 3.6333 0.6547 -0.4083 H 1 UNK 0.0310 16 H8 1.0638 3.7949 0.2368 H 1 UNK 0.0277 17 H9 2.8060 3.8828 0.3362 H 1 UNK 0.0277 18 H10 1.9541 2.5544 1.0863 H 1 UNK 0.0277 19 H11 4.9369 2.8192 -2.0459 H 1 UNK 0.0233 20 H12 5.7755 1.5709 -1.1561 H 1 UNK 0.0233 21 H13 4.8450 2.7779 -0.3015 H 1 UNK 0.0233 @BOND 1 3 4 1 2 3 2 1 3 4 1 1 4 1 5 1 5 1 6 1 6 5 7 1 7 2 8 1 8 2 9 1 9 3 10 1 10 3 11 1 11 4 12 1 12 4 13 1 13 5 14 1 14 5 15 1 15 6 16 1 16 6 17 1 17 6 18 1 18 7 19 1 19 7 20 1 20 7 21 1 @MOLECULE FDBF04260 21 20 0 0 0 SMALL GASTEIGER @ATOM 1 P 2.1050 2.2600 -1.2990 P.3 1 UNK -0.1090 2 P1 -2.0890 0.7700 -1.2990 P.3 1 UNK -0.1368 3 C -0.6580 1.9010 -1.4350 C.3 1 UNK -0.0338 4 C1 0.6740 1.1300 -1.4350 C.3 1 UNK -0.0290 5 C2 3.6510 1.2820 -1.2750 C.3 1 UNK -0.0443 6 C3 1.9680 3.2230 0.2510 C.3 1 UNK -0.0353 7 C4 3.1270 4.2240 0.4090 C.3 1 UNK -0.0614 8 H -3.2575 1.5041 -1.3030 H 1 UNK 0.0544 9 H1 -1.9994 0.0542 -0.1225 H 1 UNK 0.0544 10 H2 -0.7386 2.4553 -2.3467 H 1 UNK 0.0312 11 H3 -0.6664 2.5555 -0.5885 H 1 UNK 0.0312 12 H4 0.7545 0.5757 -2.3467 H 1 UNK 0.0316 13 H5 0.6823 0.4757 -0.5884 H 1 UNK 0.0316 14 H6 3.7310 0.7190 -2.1814 H 1 UNK 0.0277 15 H7 3.6371 0.6133 -0.4398 H 1 UNK 0.0277 16 H8 4.4891 1.9417 -1.1898 H 1 UNK 0.0277 17 H9 1.9792 2.5471 1.0804 H 1 UNK 0.0310 18 H10 1.0533 3.7772 0.2175 H 1 UNK 0.0310 19 H11 4.0549 3.6925 0.4451 H 1 UNK 0.0233 20 H12 2.9982 4.7787 1.3149 H 1 UNK 0.0233 21 H13 3.1334 4.8966 -0.4232 H 1 UNK 0.0233 @BOND 1 3 4 1 2 3 2 1 3 4 1 1 4 1 5 1 5 1 6 1 6 6 7 1 7 2 8 1 8 2 9 1 9 3 10 1 10 3 11 1 11 4 12 1 12 4 13 1 13 5 14 1 14 5 15 1 15 5 16 1 16 6 17 1 17 6 18 1 18 7 19 1 19 7 20 1 20 7 21 1 @MOLECULE FDBF04261 24 23 0 0 0 SMALL GASTEIGER @ATOM 1 O -5.3110 -2.3130 -0.8000 O.3 1 UNK -0.3719 2 C -4.8260 -3.6400 -0.5640 C.3 1 UNK 0.0374 3 C1 -3.0460 -1.3760 -0.6860 C.3 1 UNK -0.0047 4 N -3.0090 -1.0600 -2.0890 N.4 1 UNK 0.2268 5 C2 -2.2440 -0.0660 -2.2870 C.3 1 UNK -0.0448 6 C3 -4.4890 -1.3330 -0.1470 C.3 1 UNK 0.1029 7 C4 -4.4710 -1.5620 1.3770 C.3 1 UNK -0.0311 8 C5 -5.0870 0.0590 -0.4230 C.3 1 UNK -0.0311 9 H -5.4583 -4.3447 -1.0624 H 1 UNK 0.0524 10 H1 -4.8292 -3.8392 0.4873 H 1 UNK 0.0524 11 H2 -3.8283 -3.7273 -0.9406 H 1 UNK 0.0524 12 H3 -2.4517 -0.6646 -0.1515 H 1 UNK 0.0842 13 H4 -2.6609 -2.3649 -0.5495 H 1 UNK 0.0842 14 H5 -2.6589 -1.8652 -2.6081 H 1 UNK 0.2012 15 H6 -3.9503 -0.8285 -2.4065 H 1 UNK 0.2012 16 H7 -1.2553 -0.3051 -1.9550 H 1 UNK 0.0777 17 H8 -2.6088 0.7791 -1.7414 H 1 UNK 0.0777 18 H9 -2.2233 0.1656 -3.3314 H 1 UNK 0.0777 19 H10 -4.0578 -2.5262 1.5879 H 1 UNK 0.0259 20 H11 -5.4699 -1.5111 1.7571 H 1 UNK 0.0259 21 H12 -3.8728 -0.8077 1.8440 H 1 UNK 0.0259 22 H13 -5.1074 0.2356 -1.4781 H 1 UNK 0.0259 23 H14 -4.4860 0.8060 0.0521 H 1 UNK 0.0259 24 H15 -6.0831 0.1026 -0.0347 H 1 UNK 0.0259 @BOND 1 5 4 1 2 4 3 1 3 1 2 1 4 1 6 1 5 3 6 1 6 8 6 1 7 6 7 1 8 2 9 1 9 2 10 1 10 2 11 1 11 3 12 1 12 3 13 1 13 4 14 1 14 4 15 1 15 5 16 1 16 5 17 1 17 5 18 1 18 7 19 1 19 7 20 1 20 7 21 1 21 8 22 1 22 8 23 1 23 8 24 1 @MOLECULE FDBF04262 22 23 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.8210 -2.1160 0.0700 C.ar 1 UNK -0.0598 2 C1 -1.4500 -1.9230 -0.0960 C.ar 1 UNK -0.0616 3 C2 -0.9320 -0.6300 -0.1800 C.ar 1 UNK -0.0598 4 C3 -1.7870 0.4690 -0.1000 C.ar 1 UNK -0.0377 5 C4 -3.1590 0.2760 0.0650 C.ar 1 UNK 0.0508 6 C5 -3.6760 -1.0170 0.1500 C.ar 1 UNK -0.0377 7 O -2.7770 2.7760 -1.3170 O.2 1 UNK -0.2461 8 C6 -3.7300 2.6160 -0.5490 C.ar 1 UNK 0.3338 9 N -4.0470 1.4190 0.1490 N.ar 1 UNK -0.2694 10 C7 -5.2220 1.3500 0.8910 C.ar 1 UNK 0.0197 11 C8 -6.0890 2.3540 1.0260 C.ar 1 UNK 0.0195 12 C9 -5.8170 3.6390 0.3650 C.ar 1 UNK 0.2539 13 O1 -6.5950 4.5830 0.4690 O.2 1 UNK -0.2677 14 N1 -4.6400 3.6660 -0.3590 N.ar 1 UNK -0.2746 15 H -3.2032 -3.0725 0.1337 H 1 UNK 0.0618 16 H1 -0.8182 -2.7367 -0.1568 H 1 UNK 0.0618 17 H2 0.0828 -0.4871 -0.3012 H 1 UNK 0.0618 18 H3 -1.4047 1.4255 -0.1629 H 1 UNK 0.0638 19 H4 -4.6907 -1.1602 0.2720 H 1 UNK 0.0638 20 H5 -5.4371 0.4613 1.3694 H 1 UNK 0.0816 21 H6 -6.9443 2.2302 1.5900 H 1 UNK 0.0686 22 H7 -4.4143 4.5212 -0.7913 H 1 UNK 0.1734 @BOND 1 7 8 2 2 8 14 ar 3 8 9 ar 4 14 12 ar 5 3 4 ar 6 3 2 ar 7 4 5 ar 8 2 1 ar 9 5 9 1 10 5 6 ar 11 1 6 ar 12 9 10 ar 13 12 13 2 14 12 11 ar 15 10 11 ar 16 1 15 1 17 2 16 1 18 3 17 1 19 4 18 1 20 6 19 1 21 10 20 1 22 11 21 1 23 14 22 1 @MOLECULE FDBF04263 26 27 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.4870 -0.4070 -0.3510 C.ar 1 UNK -0.0612 2 C1 1.3870 -0.8760 0.6050 C.ar 1 UNK -0.0540 3 C2 2.7680 -0.6660 0.4530 C.ar 1 UNK -0.0178 4 C3 3.2410 0.0290 -0.6850 C.ar 1 UNK -0.0161 5 C4 2.3200 0.4940 -1.6380 C.ar 1 UNK -0.0540 6 C5 0.9520 0.2770 -1.4710 C.ar 1 UNK -0.0612 7 C6 4.6220 0.2380 -0.8370 C.ar 1 UNK -0.0316 8 C7 5.5220 -0.2310 0.1200 C.ar 1 UNK 0.0483 9 C8 5.0570 -0.9150 1.2390 C.ar 1 UNK -0.0387 10 C9 3.6890 -1.1320 1.4060 C.ar 1 UNK -0.0522 11 S 7.5190 1.5970 0.1330 S.O2 1 UNK 0.0403 12 O 8.8930 1.6310 -0.3310 O.2 1 UNK -0.1555 13 O1 6.5550 2.5660 -0.3480 O.2 1 UNK -0.1555 14 N 6.9220 -0.0090 -0.0490 N.pl3 1 UNK -0.2209 15 C10 7.5710 1.7130 1.9070 C.3 1 UNK 0.0736 16 H -0.5251 -0.5670 -0.2283 H 1 UNK 0.0618 17 H1 1.0354 -1.3825 1.4326 H 1 UNK 0.0624 18 H2 2.6587 1.0014 -2.4704 H 1 UNK 0.0624 19 H3 0.2846 0.6235 -2.1778 H 1 UNK 0.0618 20 H4 4.9741 0.7436 -1.6649 H 1 UNK 0.0642 21 H5 5.7243 -1.2619 1.9457 H 1 UNK 0.0637 22 H6 3.3502 -1.6400 2.2380 H 1 UNK 0.0624 23 H7 7.5298 -0.7532 -0.2637 H 1 UNK 0.1733 24 H8 7.9312 2.6797 2.1908 H 1 UNK 0.0482 25 H9 8.2256 0.9605 2.2946 H 1 UNK 0.0482 26 H10 6.5875 1.5685 2.3029 H 1 UNK 0.0482 @BOND 1 5 6 ar 2 5 4 ar 3 6 1 ar 4 7 4 ar 5 7 8 ar 6 4 3 ar 7 1 2 ar 8 13 11 2 9 12 11 2 10 14 8 1 11 14 11 1 12 8 9 ar 13 11 15 1 14 3 2 ar 15 3 10 ar 16 9 10 ar 17 1 16 1 18 2 17 1 19 5 18 1 20 6 19 1 21 7 20 1 22 9 21 1 23 10 22 1 24 14 23 1 25 15 24 1 26 15 25 1 27 15 26 1 @MOLECULE FDBF04265 34 35 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.8210 -2.1160 0.0700 C.ar 1 UNK -0.0400 2 C1 -1.4500 -1.9230 -0.0960 C.ar 1 UNK -0.0579 3 C2 -0.9320 -0.6300 -0.1800 C.ar 1 UNK -0.0595 4 C3 -1.7870 0.4690 -0.1000 C.ar 1 UNK -0.0377 5 C4 -3.1590 0.2760 0.0650 C.ar 1 UNK 0.0511 6 C5 -3.6760 -1.0170 0.1500 C.ar 1 UNK -0.0340 7 C6 -3.3940 -3.4920 0.1630 C.3 1 UNK -0.0126 8 C7 -4.9420 -3.4470 0.3450 C.3 1 UNK -0.0560 9 C8 -3.1460 -4.4070 -1.0810 C.3 1 UNK -0.0560 10 C9 -2.7990 -4.2700 1.3770 C.3 1 UNK -0.0560 11 O -2.7770 2.7760 -1.3170 O.2 1 UNK -0.2461 12 C10 -3.7300 2.6160 -0.5490 C.ar 1 UNK 0.3338 13 N -4.0470 1.4190 0.1490 N.ar 1 UNK -0.2694 14 C11 -5.2220 1.3500 0.8910 C.ar 1 UNK 0.0197 15 C12 -6.0890 2.3540 1.0260 C.ar 1 UNK 0.0195 16 C13 -5.8170 3.6390 0.3650 C.ar 1 UNK 0.2539 17 O1 -6.5950 4.5830 0.4690 O.2 1 UNK -0.2677 18 N1 -4.6400 3.6660 -0.3590 N.ar 1 UNK -0.2746 19 H -0.8182 -2.7367 -0.1568 H 1 UNK 0.0620 20 H1 0.0828 -0.4871 -0.3012 H 1 UNK 0.0618 21 H2 -1.4047 1.4255 -0.1629 H 1 UNK 0.0638 22 H3 -4.6907 -1.1602 0.2720 H 1 UNK 0.0641 23 H4 -5.3822 -2.9181 -0.4744 H 1 UNK 0.0238 24 H5 -5.1791 -2.9471 1.2608 H 1 UNK 0.0238 25 H6 -5.3269 -4.4450 0.3734 H 1 UNK 0.0238 26 H7 -3.5330 -3.9302 -1.9573 H 1 UNK 0.0238 27 H8 -3.6400 -5.3453 -0.9378 H 1 UNK 0.0238 28 H9 -2.0953 -4.5715 -1.1990 H 1 UNK 0.0238 29 H10 -1.7343 -4.3189 1.2821 H 1 UNK 0.0238 30 H11 -3.2012 -5.2613 1.3971 H 1 UNK 0.0238 31 H12 -3.0533 -3.7635 2.2845 H 1 UNK 0.0238 32 H13 -5.4371 0.4613 1.3694 H 1 UNK 0.0816 33 H14 -6.9443 2.2302 1.5900 H 1 UNK 0.0686 34 H15 -4.4143 4.5212 -0.7913 H 1 UNK 0.1734 @BOND 1 11 12 2 2 9 7 1 3 12 18 ar 4 12 13 ar 5 18 16 ar 6 3 4 ar 7 3 2 ar 8 4 5 ar 9 2 1 ar 10 5 13 1 11 5 6 ar 12 1 6 ar 13 1 7 1 14 13 14 ar 15 7 8 1 16 7 10 1 17 16 17 2 18 16 15 ar 19 14 15 ar 20 2 19 1 21 3 20 1 22 4 21 1 23 6 22 1 24 8 23 1 25 8 24 1 26 8 25 1 27 9 26 1 28 9 27 1 29 9 28 1 30 10 29 1 31 10 30 1 32 10 31 1 33 14 32 1 34 15 33 1 35 18 34 1 @MOLECULE FDBF04267 19 19 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.7270 -1.5160 0.0770 C.3 1 UNK -0.0337 2 O -2.0200 0.4910 0.0870 O.3 1 UNK -0.3663 3 C1 -2.0950 -0.9130 0.3620 C.3 1 UNK 0.0957 4 C2 -3.1750 -1.5550 -0.5130 C.3 1 UNK -0.0070 5 N -4.4690 -0.9110 -0.2750 N.4 1 UNK 0.2304 6 C3 -4.3680 0.5290 -0.5140 C.3 1 UNK -0.0096 7 C4 -3.2690 1.1320 0.3510 C.3 1 UNK 0.0880 8 H -0.7526 -2.5674 0.2741 H 1 UNK 0.0256 9 H1 0.0048 -1.0530 0.7055 H 1 UNK 0.0256 10 H2 -0.4715 -1.3516 -0.9489 H 1 UNK 0.0256 11 H3 -2.3592 -1.0898 1.3837 H 1 UNK 0.0647 12 H4 -2.9084 -1.4422 -1.5431 H 1 UNK 0.0839 13 H5 -3.2517 -2.5934 -0.2667 H 1 UNK 0.0839 14 H6 -5.1647 -1.3093 -0.9057 H 1 UNK 0.2015 15 H7 -4.7464 -1.0691 0.6937 H 1 UNK 0.2015 16 H8 -5.3015 0.9932 -0.2732 H 1 UNK 0.0836 17 H9 -4.1311 0.6953 -1.5441 H 1 UNK 0.0836 18 H10 -3.5210 1.0019 1.3827 H 1 UNK 0.0613 19 H11 -3.1798 2.1736 0.1230 H 1 UNK 0.0613 @BOND 1 6 5 1 2 6 7 1 3 4 5 1 4 4 3 1 5 1 3 1 6 2 7 1 7 2 3 1 8 1 8 1 9 1 9 1 10 1 10 1 11 3 11 1 12 4 12 1 13 4 13 1 14 5 14 1 15 5 15 1 16 6 16 1 17 6 17 1 18 7 18 1 19 7 19 1 @MOLECULE FDBF04268 20 20 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.7270 -1.5160 0.0770 C.3 1 UNK 0.0754 2 O 0.2320 -0.8800 0.9030 O.3 1 UNK -0.3923 3 O1 -2.0200 0.4910 0.0870 O.3 1 UNK -0.3638 4 C1 -2.0950 -0.9130 0.3620 C.3 1 UNK 0.1213 5 C2 -3.1750 -1.5550 -0.5130 C.3 1 UNK -0.0045 6 N -4.4690 -0.9110 -0.2750 N.4 1 UNK 0.2305 7 C3 -4.3680 0.5290 -0.5140 C.3 1 UNK -0.0096 8 C4 -3.2690 1.1320 0.3510 C.3 1 UNK 0.0881 9 H -0.4738 -1.3636 -0.9514 H 1 UNK 0.0585 10 H1 -0.7428 -2.5665 0.2799 H 1 UNK 0.0585 11 H2 0.2412 0.0714 0.7142 H 1 UNK 0.2095 12 H3 -2.3592 -1.0898 1.3837 H 1 UNK 0.0673 13 H4 -2.9084 -1.4422 -1.5431 H 1 UNK 0.0840 14 H5 -3.2517 -2.5934 -0.2667 H 1 UNK 0.0840 15 H6 -5.1647 -1.3093 -0.9057 H 1 UNK 0.2015 16 H7 -4.7464 -1.0691 0.6937 H 1 UNK 0.2015 17 H8 -5.3015 0.9932 -0.2732 H 1 UNK 0.0836 18 H9 -4.1311 0.6953 -1.5441 H 1 UNK 0.0836 19 H10 -3.5210 1.0019 1.3827 H 1 UNK 0.0613 20 H11 -3.1798 2.1736 0.1230 H 1 UNK 0.0613 @BOND 1 7 6 1 2 7 8 1 3 5 6 1 4 5 4 1 5 1 4 1 6 1 2 1 7 3 8 1 8 3 4 1 9 1 9 1 10 1 10 1 11 2 11 1 12 4 12 1 13 5 13 1 14 5 14 1 15 6 15 1 16 6 16 1 17 7 17 1 18 7 18 1 19 8 19 1 20 8 20 1 @MOLECULE FDBF04269 30 31 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.7270 -1.5160 0.0770 C.3 1 UNK 0.1206 2 O 0.2320 -0.8800 0.9030 O.3 1 UNK -0.4892 3 O1 -2.0200 0.4910 0.0870 O.3 1 UNK -0.3627 4 C1 -2.0950 -0.9130 0.3620 C.3 1 UNK 0.1321 5 C2 -3.1750 -1.5550 -0.5130 C.3 1 UNK -0.0034 6 N -4.4690 -0.9110 -0.2750 N.4 1 UNK 0.2305 7 C3 -4.3680 0.5290 -0.5140 C.3 1 UNK -0.0096 8 C4 -3.2690 1.1320 0.3510 C.3 1 UNK 0.0882 9 C5 1.5110 -0.7860 0.4150 C.ar 1 UNK 0.1206 10 C6 2.0990 0.4600 0.2330 C.ar 1 UNK -0.0199 11 C7 3.4000 0.5420 -0.2660 C.ar 1 UNK -0.0583 12 C8 4.1020 -0.6230 -0.5770 C.ar 1 UNK -0.0615 13 C9 3.5040 -1.8690 -0.3910 C.ar 1 UNK -0.0583 14 C10 2.2040 -1.9510 0.1070 C.ar 1 UNK -0.0199 15 H -0.4738 -1.3636 -0.9514 H 1 UNK 0.0725 16 H1 -0.7428 -2.5665 0.2799 H 1 UNK 0.0725 17 H2 -2.3592 -1.0898 1.3837 H 1 UNK 0.0684 18 H3 -2.9084 -1.4422 -1.5431 H 1 UNK 0.0841 19 H4 -3.2517 -2.5934 -0.2667 H 1 UNK 0.0841 20 H5 -5.1647 -1.3093 -0.9057 H 1 UNK 0.2015 21 H6 -4.7464 -1.0691 0.6937 H 1 UNK 0.2015 22 H7 -5.3015 0.9932 -0.2732 H 1 UNK 0.0836 23 H8 -4.1311 0.6953 -1.5441 H 1 UNK 0.0836 24 H9 -3.5210 1.0019 1.3827 H 1 UNK 0.0613 25 H10 -3.1798 2.1736 0.1230 H 1 UNK 0.0613 26 H11 1.5770 1.3194 0.4654 H 1 UNK 0.0654 27 H12 3.8425 1.4639 -0.4048 H 1 UNK 0.0619 28 H13 5.0643 -0.5626 -0.9449 H 1 UNK 0.0618 29 H14 4.0235 -2.7303 -0.6219 H 1 UNK 0.0619 30 H15 1.7588 -2.8716 0.2461 H 1 UNK 0.0654 @BOND 1 12 13 ar 2 12 11 ar 3 7 6 1 4 7 8 1 5 5 6 1 6 5 4 1 7 13 14 ar 8 11 10 ar 9 1 4 1 10 1 2 1 11 3 8 1 12 3 4 1 13 14 9 ar 14 10 9 ar 15 9 2 1 16 1 15 1 17 1 16 1 18 4 17 1 19 5 18 1 20 5 19 1 21 6 20 1 22 6 21 1 23 7 22 1 24 7 23 1 25 8 24 1 26 8 25 1 27 10 26 1 28 11 27 1 29 12 28 1 30 13 29 1 31 14 30 1 @MOLECULE FDBF04270 31 32 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.7270 -1.5160 0.0770 C.3 1 UNK 0.1208 2 O 1.4240 1.6040 0.5330 O.3 1 UNK -0.5033 3 O1 0.2320 -0.8800 0.9030 O.3 1 UNK -0.4855 4 O2 -2.0200 0.4910 0.0870 O.3 1 UNK -0.3627 5 C1 -2.0950 -0.9130 0.3620 C.3 1 UNK 0.1321 6 C2 -3.1750 -1.5550 -0.5130 C.3 1 UNK -0.0034 7 N -4.4690 -0.9110 -0.2750 N.4 1 UNK 0.2305 8 C3 -4.3680 0.5290 -0.5140 C.3 1 UNK -0.0096 9 C4 -3.2690 1.1320 0.3510 C.3 1 UNK 0.0882 10 C5 1.5110 -0.7860 0.4150 C.ar 1 UNK 0.1618 11 C6 2.0990 0.4600 0.2330 C.ar 1 UNK 0.1584 12 C7 3.4000 0.5420 -0.2660 C.ar 1 UNK -0.0165 13 C8 4.1020 -0.6230 -0.5770 C.ar 1 UNK -0.0581 14 C9 3.5040 -1.8690 -0.3910 C.ar 1 UNK -0.0581 15 C10 2.2040 -1.9510 0.1070 C.ar 1 UNK -0.0163 16 H -0.4738 -1.3636 -0.9514 H 1 UNK 0.0725 17 H1 -0.7428 -2.5665 0.2799 H 1 UNK 0.0725 18 H2 1.8336 2.4369 0.4050 H 1 UNK 0.2923 19 H3 -2.3592 -1.0898 1.3837 H 1 UNK 0.0684 20 H4 -2.9084 -1.4422 -1.5431 H 1 UNK 0.0841 21 H5 -3.2517 -2.5934 -0.2667 H 1 UNK 0.0841 22 H6 -5.1647 -1.3093 -0.9057 H 1 UNK 0.2015 23 H7 -4.7464 -1.0691 0.6937 H 1 UNK 0.2015 24 H8 -5.3015 0.9932 -0.2732 H 1 UNK 0.0836 25 H9 -4.1311 0.6953 -1.5441 H 1 UNK 0.0836 26 H10 -3.5210 1.0019 1.3827 H 1 UNK 0.0613 27 H11 -3.1798 2.1736 0.1230 H 1 UNK 0.0613 28 H12 3.8425 1.4639 -0.4048 H 1 UNK 0.0655 29 H13 5.0643 -0.5626 -0.9449 H 1 UNK 0.0619 30 H14 4.0235 -2.7303 -0.6219 H 1 UNK 0.0619 31 H15 1.7588 -2.8716 0.2461 H 1 UNK 0.0655 @BOND 1 13 14 ar 2 13 12 ar 3 8 7 1 4 8 9 1 5 6 7 1 6 6 5 1 7 14 15 ar 8 12 11 ar 9 1 5 1 10 1 3 1 11 4 9 1 12 4 5 1 13 15 10 ar 14 11 10 ar 15 11 2 1 16 10 3 1 17 1 16 1 18 1 17 1 19 2 18 1 20 5 19 1 21 6 20 1 22 6 21 1 23 7 22 1 24 7 23 1 25 8 24 1 26 8 25 1 27 9 26 1 28 9 27 1 29 12 28 1 30 13 29 1 31 14 30 1 32 15 31 1 @MOLECULE FDBF04271 25 27 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.5840 1.5140 0.9010 C.3 1 UNK -0.0044 2 N -4.5910 0.0810 0.6530 N.ar 1 UNK -0.3145 3 C1 -4.2100 -1.2760 0.9580 C.3 1 UNK 0.0295 4 C2 -5.4960 -2.0810 0.6350 C.3 1 UNK -0.0132 5 C3 -6.6330 -1.0380 0.3340 C.3 1 UNK 0.0236 6 C4 -7.1870 -1.4210 -1.0340 C.3 1 UNK -0.0430 7 C5 -6.0270 -2.1120 -1.7390 C.3 1 UNK -0.0521 8 C6 -5.3830 -2.9370 -0.6340 C.3 1 UNK -0.0479 9 C7 -5.8940 0.2390 0.3230 C.ar 1 UNK 0.1369 10 N1 -6.1360 1.5000 0.0770 N.ar 1 UNK -0.1341 11 N2 -4.9220 2.1710 0.2560 N.ar 1 UNK -0.1347 12 C8 -4.0060 1.2830 0.6040 C.ar 1 UNK 0.1304 13 H -2.3614 2.5549 0.7921 H 1 UNK 0.0308 14 H1 -1.9813 0.9475 0.2223 H 1 UNK 0.0308 15 H2 -2.3749 1.2076 1.9047 H 1 UNK 0.0308 16 H3 -3.3933 -1.5933 0.3438 H 1 UNK 0.0495 17 H4 -3.8752 -1.4033 1.9663 H 1 UNK 0.0495 18 H5 -5.6808 -2.7247 1.4695 H 1 UNK 0.0325 19 H6 -7.4562 -0.9910 1.0160 H 1 UNK 0.0383 20 H7 -8.0179 -2.0874 -0.9319 H 1 UNK 0.0272 21 H8 -7.5452 -0.5725 -1.5786 H 1 UNK 0.0272 22 H9 -5.3371 -1.3954 -2.1333 H 1 UNK 0.0266 23 H10 -6.3388 -2.7038 -2.5741 H 1 UNK 0.0266 24 H11 -4.3563 -3.1325 -0.8631 H 1 UNK 0.0269 25 H12 -5.8622 -3.8865 -0.5166 H 1 UNK 0.0269 @BOND 1 7 6 1 2 7 8 1 3 6 5 1 4 8 4 1 5 10 11 ar 6 10 9 ar 7 11 12 ar 8 9 5 1 9 9 2 ar 10 5 4 1 11 12 2 ar 12 12 1 1 13 4 3 1 14 2 3 1 15 1 13 1 16 1 14 1 17 1 15 1 18 3 16 1 19 3 17 1 20 4 18 1 21 5 19 1 22 6 20 1 23 6 21 1 24 7 22 1 25 7 23 1 26 8 24 1 27 8 25 1 @MOLECULE FDBF04272 28 30 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.6880 1.4010 -0.3520 C.3 1 UNK -0.0584 2 C1 -2.5840 1.5140 0.9010 C.3 1 UNK 0.0046 3 N -4.5910 0.0810 0.6530 N.ar 1 UNK -0.3143 4 C2 -4.2100 -1.2760 0.9580 C.3 1 UNK 0.0295 5 C3 -5.4960 -2.0810 0.6350 C.3 1 UNK -0.0132 6 C4 -6.6330 -1.0380 0.3340 C.3 1 UNK 0.0236 7 C5 -7.1870 -1.4210 -1.0340 C.3 1 UNK -0.0430 8 C6 -6.0270 -2.1120 -1.7390 C.3 1 UNK -0.0521 9 C7 -5.3830 -2.9370 -0.6340 C.3 1 UNK -0.0479 10 C8 -5.8940 0.2390 0.3230 C.ar 1 UNK 0.1369 11 N1 -6.1360 1.5000 0.0770 N.ar 1 UNK -0.1341 12 N2 -4.9220 2.1710 0.2560 N.ar 1 UNK -0.1344 13 C9 -4.0060 1.2830 0.6040 C.ar 1 UNK 0.1332 14 H -0.6687 1.5774 -0.0786 H 1 UNK 0.0234 15 H1 -1.9940 2.1271 -1.0759 H 1 UNK 0.0234 16 H2 -1.7807 0.4202 -0.7695 H 1 UNK 0.0234 17 H3 -2.4752 2.4958 1.3124 H 1 UNK 0.0341 18 H4 -2.2710 0.7590 1.5916 H 1 UNK 0.0341 19 H5 -3.3933 -1.5933 0.3438 H 1 UNK 0.0495 20 H6 -3.8752 -1.4033 1.9663 H 1 UNK 0.0495 21 H7 -5.6808 -2.7247 1.4695 H 1 UNK 0.0325 22 H8 -7.4562 -0.9910 1.0160 H 1 UNK 0.0383 23 H9 -8.0179 -2.0874 -0.9319 H 1 UNK 0.0272 24 H10 -7.5452 -0.5725 -1.5786 H 1 UNK 0.0272 25 H11 -5.3371 -1.3954 -2.1333 H 1 UNK 0.0266 26 H12 -6.3388 -2.7038 -2.5741 H 1 UNK 0.0266 27 H13 -4.3563 -3.1325 -0.8631 H 1 UNK 0.0269 28 H14 -5.8622 -3.8865 -0.5166 H 1 UNK 0.0269 @BOND 1 8 7 1 2 8 9 1 3 7 6 1 4 9 5 1 5 1 2 1 6 11 12 ar 7 11 10 ar 8 12 13 ar 9 10 6 1 10 10 3 ar 11 6 5 1 12 13 3 ar 13 13 2 1 14 5 4 1 15 3 4 1 16 1 14 1 17 1 15 1 18 1 16 1 19 2 17 1 20 2 18 1 21 4 19 1 22 4 20 1 23 5 21 1 24 6 22 1 25 7 23 1 26 7 24 1 27 8 25 1 28 8 26 1 29 9 27 1 30 9 28 1 @MOLECULE FDBF04274 22 24 0 0 0 SMALL GASTEIGER @ATOM 1 N -4.5910 0.0810 0.6530 N.ar 1 UNK -0.3168 2 C -4.2100 -1.2760 0.9580 C.3 1 UNK 0.0293 3 C1 -5.4960 -2.0810 0.6350 C.3 1 UNK -0.0132 4 C2 -6.6330 -1.0380 0.3340 C.3 1 UNK 0.0235 5 C3 -7.1870 -1.4210 -1.0340 C.3 1 UNK -0.0430 6 C4 -6.0270 -2.1120 -1.7390 C.3 1 UNK -0.0521 7 C5 -5.3830 -2.9370 -0.6340 C.3 1 UNK -0.0479 8 C6 -5.8940 0.2390 0.3230 C.ar 1 UNK 0.1367 9 N1 -6.1360 1.5000 0.0770 N.ar 1 UNK -0.1343 10 N2 -4.9220 2.1710 0.2560 N.ar 1 UNK -0.1379 11 C7 -4.0060 1.2830 0.6040 C.ar 1 UNK 0.1198 12 H -3.9416 -1.3776 1.9888 H 1 UNK 0.0495 13 H1 -3.3553 -1.6079 0.4064 H 1 UNK 0.0495 14 H2 -5.6808 -2.7247 1.4695 H 1 UNK 0.0325 15 H3 -7.4562 -0.9910 1.0160 H 1 UNK 0.0383 16 H4 -7.4928 -0.5500 -1.5750 H 1 UNK 0.0272 17 H5 -8.0497 -2.0498 -0.9607 H 1 UNK 0.0272 18 H6 -5.3371 -1.3954 -2.1333 H 1 UNK 0.0266 19 H7 -6.3388 -2.7038 -2.5741 H 1 UNK 0.0266 20 H8 -5.9029 -3.8636 -0.5076 H 1 UNK 0.0269 21 H9 -4.3656 -3.1790 -0.8606 H 1 UNK 0.0269 22 H10 -3.0132 1.4825 0.8030 H 1 UNK 0.1048 @BOND 1 1 2 1 2 1 8 ar 3 1 11 ar 4 2 3 1 5 3 4 1 6 3 7 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 2 12 1 15 2 13 1 16 3 14 1 17 4 15 1 18 5 16 1 19 5 17 1 20 6 18 1 21 6 19 1 22 7 20 1 23 7 21 1 24 11 22 1 @MOLECULE FDBF04275 15 15 0 0 0 SMALL GASTEIGER @ATOM 1 N -5.2160 0.3100 1.1610 N.ar 1 UNK -0.2816 2 N1 -6.3870 -0.1050 0.6490 N.ar 1 UNK -0.1789 3 C -6.3540 -0.3200 -0.6980 C.ar 1 UNK 0.0600 4 C1 -5.0730 -0.0240 -1.0940 C.ar 1 UNK -0.0186 5 C2 -4.4430 0.3500 0.0890 C.ar 1 UNK 0.0332 6 C3 -7.5350 -0.7780 -1.4480 C.3 1 UNK -0.0206 7 C4 -3.0140 0.7780 0.2450 C.3 1 UNK -0.0229 8 H -4.9914 0.5282 2.0944 H 1 UNK 0.1885 9 H1 -4.6723 -0.0684 -2.0440 H 1 UNK 0.0654 10 H2 -7.2830 -0.8793 -2.4830 H 1 UNK 0.0293 11 H3 -8.3244 -0.0636 -1.3413 H 1 UNK 0.0293 12 H4 -7.8560 -1.7241 -1.0648 H 1 UNK 0.0293 13 H5 -2.5291 0.7565 -0.7086 H 1 UNK 0.0292 14 H6 -2.5130 0.1109 0.9150 H 1 UNK 0.0292 15 H7 -2.9804 1.7719 0.6399 H 1 UNK 0.0292 @BOND 1 6 3 1 2 4 3 ar 3 4 5 ar 4 3 2 ar 5 5 7 1 6 5 1 ar 7 2 1 ar 8 1 8 1 9 4 9 1 10 6 10 1 11 6 11 1 12 6 12 1 13 7 13 1 14 7 14 1 15 7 15 1 @MOLECULE FDBF04276 18 18 0 0 0 SMALL GASTEIGER @ATOM 1 N -5.2160 0.3100 1.1610 N.ar 1 UNK -0.2814 2 N1 -6.3870 -0.1050 0.6490 N.ar 1 UNK -0.1789 3 C -6.3540 -0.3200 -0.6980 C.ar 1 UNK 0.0600 4 C1 -5.0730 -0.0240 -1.0940 C.ar 1 UNK -0.0183 5 C2 -4.4430 0.3500 0.0890 C.ar 1 UNK 0.0360 6 C3 -7.5350 -0.7780 -1.4480 C.3 1 UNK -0.0206 7 C4 -2.0850 -0.4060 0.5280 C.3 1 UNK -0.0599 8 C5 -3.0140 0.7780 0.2450 C.3 1 UNK -0.0138 9 H -4.9914 0.5282 2.0944 H 1 UNK 0.1885 10 H1 -4.6723 -0.0684 -2.0440 H 1 UNK 0.0654 11 H2 -7.2830 -0.8793 -2.4830 H 1 UNK 0.0293 12 H3 -8.3244 -0.0636 -1.3413 H 1 UNK 0.0293 13 H4 -7.8560 -1.7241 -1.0648 H 1 UNK 0.0293 14 H5 -1.0799 -0.0539 0.6314 H 1 UNK 0.0233 15 H6 -2.1374 -1.1022 -0.2828 H 1 UNK 0.0233 16 H7 -2.3886 -0.8891 1.4332 H 1 UNK 0.0233 17 H8 -2.9481 1.4702 1.0583 H 1 UNK 0.0325 18 H9 -2.7029 1.2281 -0.6745 H 1 UNK 0.0325 @BOND 1 6 3 1 2 4 3 ar 3 4 5 ar 4 3 2 ar 5 5 8 1 6 5 1 ar 7 8 7 1 8 2 1 ar 9 1 9 1 10 4 10 1 11 6 11 1 12 6 12 1 13 6 13 1 14 7 14 1 15 7 15 1 16 7 16 1 17 8 17 1 18 8 18 1 @MOLECULE FDBF04278 21 22 0 0 0 SMALL GASTEIGER @ATOM 1 N -1.9570 -2.6840 1.2770 N.ar 1 UNK -0.2435 2 C -1.6980 -2.7470 -0.0460 C.ar 1 UNK 0.0344 3 C1 -2.2700 -1.9060 -0.9790 C.ar 1 UNK 0.0185 4 C2 -3.1490 -0.9670 -0.4770 C.ar 1 UNK 0.2233 5 N1 -3.4530 -0.8490 0.8320 N.ar 1 UNK -0.2011 6 C3 -2.8300 -1.7260 1.6410 C.ar 1 UNK 0.1197 7 C4 -4.6300 0.8290 -0.7980 C.ar 1 UNK 0.1304 8 C5 -4.1580 2.0740 -0.3830 C.ar 1 UNK -0.0193 9 C6 -5.0380 3.0070 0.1640 C.ar 1 UNK -0.0583 10 C7 -6.3910 2.6950 0.2960 C.ar 1 UNK -0.0615 11 C8 -6.8640 1.4500 -0.1200 C.ar 1 UNK -0.0583 12 C9 -5.9840 0.5170 -0.6660 C.ar 1 UNK -0.0193 13 O -3.7590 -0.0950 -1.3400 O.3 1 UNK -0.4379 14 H -1.0349 -3.4644 -0.3788 H 1 UNK 0.0832 15 H1 -2.0548 -1.9745 -1.9860 H 1 UNK 0.0686 16 H2 -3.0445 -1.6566 2.6481 H 1 UNK 0.1048 17 H3 -3.1569 2.3048 -0.4808 H 1 UNK 0.0654 18 H4 -4.6883 3.9281 0.4711 H 1 UNK 0.0619 19 H5 -7.0424 3.3852 0.7015 H 1 UNK 0.0618 20 H6 -7.8654 1.2199 -0.0235 H 1 UNK 0.0619 21 H7 -6.3336 -0.4043 -0.9726 H 1 UNK 0.0654 @BOND 1 13 7 1 2 13 4 1 3 3 4 ar 4 3 2 ar 5 7 12 ar 6 7 8 ar 7 12 11 ar 8 4 5 ar 9 8 9 ar 10 11 10 ar 11 2 1 ar 12 9 10 ar 13 5 6 ar 14 1 6 ar 15 2 14 1 16 3 15 1 17 6 16 1 18 8 17 1 19 9 18 1 20 10 19 1 21 11 20 1 22 12 21 1 @MOLECULE FDBF04279 16 16 0 0 0 SMALL GASTEIGER @ATOM 1 N -1.9570 -2.6840 1.2770 N.2 1 UNK -0.0363 2 C -1.6980 -2.7470 -0.0460 C.2 1 UNK 0.2971 3 C1 -2.2700 -1.9060 -0.9790 C.3 1 UNK 0.1290 4 C2 -3.1490 -0.9670 -0.4770 C.2 1 UNK 0.2508 5 N1 -3.4530 -0.8490 0.8320 N.am 1 UNK -0.1444 6 C3 -2.8300 -1.7260 1.6410 C.2 1 UNK 0.2234 7 N2 -0.8000 -3.7150 -0.5140 N.pl3 1 UNK -0.2396 8 C4 -0.5010 -3.8060 -1.9440 C.3 1 UNK 0.0669 9 O -3.7590 -0.0950 -1.3400 O.2 1 UNK -0.2730 10 H -1.4810 -1.3840 -1.4790 H 1 UNK 0.0483 11 H1 -2.8495 -2.5343 -1.6227 H 1 UNK 0.0483 12 H2 -3.0445 -1.6566 2.6481 H 1 UNK 0.1327 13 H3 -0.3699 -4.3342 0.1191 H 1 UNK 0.2907 14 H4 -1.0559 -3.0593 -2.4726 H 1 UNK 0.0687 15 H5 -0.7744 -4.7756 -2.3046 H 1 UNK 0.0687 16 H6 0.5459 -3.6496 -2.1001 H 1 UNK 0.0687 @BOND 1 8 7 1 2 9 4 2 3 3 4 1 4 3 2 1 5 7 2 1 6 4 5 1 7 2 1 2 8 5 6 2 9 1 6 1 10 3 10 1 11 3 11 1 12 6 12 1 13 7 13 1 14 8 14 1 15 8 15 1 16 8 16 1 @MOLECULE FDBF04280 18 18 0 0 0 SMALL GASTEIGER @ATOM 1 N -1.9570 -2.6840 1.2770 N.ar 1 UNK -0.2208 2 C -1.6980 -2.7470 -0.0460 C.ar 1 UNK 0.1239 3 C1 -2.2700 -1.9060 -0.9790 C.ar 1 UNK -0.0036 4 C2 -3.1490 -0.9670 -0.4770 C.ar 1 UNK 0.0326 5 N1 -3.4530 -0.8490 0.8320 N.ar 1 UNK -0.2436 6 C3 -2.8300 -1.7260 1.6410 C.ar 1 UNK 0.1180 7 N2 -0.8000 -3.7150 -0.5140 N.pl3 1 UNK -0.3212 8 C4 -0.5010 -3.8060 -1.9440 C.3 1 UNK 0.0017 9 C5 -0.1420 -4.6300 0.3880 C.3 1 UNK 0.0017 10 H -2.0548 -1.9745 -1.9860 H 1 UNK 0.0667 11 H1 -3.5993 -0.3182 -1.1413 H 1 UNK 0.0831 12 H2 -3.0445 -1.6566 2.6481 H 1 UNK 0.1047 13 H3 -1.0638 -3.0661 -2.4738 H 1 UNK 0.0428 14 H4 -0.7649 -4.7791 -2.3023 H 1 UNK 0.0428 15 H5 0.5442 -3.6394 -2.1012 H 1 UNK 0.0428 16 H6 0.4974 -5.2822 -0.1693 H 1 UNK 0.0428 17 H7 -0.8767 -5.2090 0.9074 H 1 UNK 0.0428 18 H8 0.4410 -4.0770 1.0945 H 1 UNK 0.0428 @BOND 1 8 7 1 2 3 4 ar 3 3 2 ar 4 7 2 1 5 7 9 1 6 4 5 ar 7 2 1 ar 8 5 6 ar 9 1 6 ar 10 3 10 1 11 4 11 1 12 6 12 1 13 8 13 1 14 8 14 1 15 8 15 1 16 9 16 1 17 9 17 1 18 9 18 1 @MOLECULE FDBF04281 21 21 0 0 0 SMALL GASTEIGER @ATOM 1 N -1.9570 -2.6840 1.2770 N.ar 1 UNK -0.2208 2 C -1.6980 -2.7470 -0.0460 C.ar 1 UNK 0.1242 3 C1 -2.2700 -1.9060 -0.9790 C.ar 1 UNK -0.0036 4 C2 -3.1490 -0.9670 -0.4770 C.ar 1 UNK 0.0326 5 N1 -3.4530 -0.8490 0.8320 N.ar 1 UNK -0.2436 6 C3 -2.8300 -1.7260 1.6410 C.ar 1 UNK 0.1180 7 N2 -0.8000 -3.7150 -0.5140 N.pl3 1 UNK -0.3184 8 C4 -0.5010 -3.8060 -1.9440 C.3 1 UNK 0.0020 9 C5 1.1550 -4.0210 0.8930 C.3 1 UNK -0.0493 10 C6 -0.1420 -4.6300 0.3880 C.3 1 UNK 0.0104 11 H -2.0548 -1.9745 -1.9860 H 1 UNK 0.0667 12 H1 -3.5993 -0.3182 -1.1413 H 1 UNK 0.0831 13 H2 -3.0445 -1.6566 2.6481 H 1 UNK 0.1047 14 H3 -1.0638 -3.0661 -2.4738 H 1 UNK 0.0428 15 H4 -0.7649 -4.7791 -2.3023 H 1 UNK 0.0428 16 H5 0.5442 -3.6394 -2.1012 H 1 UNK 0.0428 17 H6 1.6347 -4.7063 1.5602 H 1 UNK 0.0245 18 H7 0.9430 -3.1087 1.4104 H 1 UNK 0.0245 19 H8 1.8007 -3.8191 0.0641 H 1 UNK 0.0245 20 H9 0.0725 -5.5427 -0.1276 H 1 UNK 0.0461 21 H10 -0.7853 -4.8253 1.2204 H 1 UNK 0.0461 @BOND 1 8 7 1 2 3 4 ar 3 3 2 ar 4 7 2 1 5 7 10 1 6 4 5 ar 7 2 1 ar 8 10 9 1 9 5 6 ar 10 1 6 ar 11 3 11 1 12 4 12 1 13 6 13 1 14 8 14 1 15 8 15 1 16 8 16 1 17 9 17 1 18 9 18 1 19 9 19 1 20 10 20 1 21 10 21 1 @MOLECULE FDBF04282 26 27 0 0 0 SMALL GASTEIGER @ATOM 1 N -1.9570 -2.6840 1.2770 N.ar 1 UNK -0.2207 2 C -1.6980 -2.7470 -0.0460 C.ar 1 UNK 0.1253 3 C1 -2.2700 -1.9060 -0.9790 C.ar 1 UNK 0.0401 4 C2 -3.1490 -0.9670 -0.4770 C.ar 1 UNK 0.2251 5 N1 -3.4530 -0.8490 0.8320 N.ar 1 UNK -0.2010 6 C3 -2.8300 -1.7260 1.6410 C.ar 1 UNK 0.1218 7 N2 -0.8000 -3.7150 -0.5140 N.pl3 1 UNK -0.3320 8 C4 -0.5010 -3.8060 -1.9440 C.3 1 UNK -0.0011 9 O -3.7590 -0.0950 -1.3400 O.3 1 UNK -0.4379 10 C5 -4.6300 0.8290 -0.7980 C.ar 1 UNK 0.1304 11 C6 -4.1580 2.0740 -0.3830 C.ar 1 UNK -0.0193 12 C7 -5.0380 3.0070 0.1640 C.ar 1 UNK -0.0583 13 C8 -6.3910 2.6950 0.2960 C.ar 1 UNK -0.0615 14 C9 -6.8640 1.4500 -0.1200 C.ar 1 UNK -0.0583 15 C10 -5.9840 0.5170 -0.6660 C.ar 1 UNK -0.0193 16 H -2.0548 -1.9745 -1.9860 H 1 UNK 0.0705 17 H1 -3.0445 -1.6566 2.6481 H 1 UNK 0.1049 18 H2 -0.3699 -4.3342 0.1191 H 1 UNK 0.1471 19 H3 -1.0559 -3.0593 -2.4726 H 1 UNK 0.0426 20 H4 -0.7744 -4.7756 -2.3046 H 1 UNK 0.0426 21 H5 0.5459 -3.6496 -2.1001 H 1 UNK 0.0426 22 H6 -3.1569 2.3048 -0.4808 H 1 UNK 0.0654 23 H7 -4.6883 3.9281 0.4711 H 1 UNK 0.0619 24 H8 -7.0424 3.3852 0.7015 H 1 UNK 0.0618 25 H9 -7.8654 1.2199 -0.0235 H 1 UNK 0.0619 26 H10 -6.3336 -0.4043 -0.9726 H 1 UNK 0.0654 @BOND 1 8 7 1 2 9 10 1 3 9 4 1 4 3 4 ar 5 3 2 ar 6 10 15 ar 7 10 11 ar 8 15 14 ar 9 7 2 1 10 4 5 ar 11 11 12 ar 12 14 13 ar 13 2 1 ar 14 12 13 ar 15 5 6 ar 16 1 6 ar 17 3 16 1 18 6 17 1 19 7 18 1 20 8 19 1 21 8 20 1 22 8 21 1 23 11 22 1 24 12 23 1 25 13 24 1 26 14 25 1 27 15 26 1 @MOLECULE FDBF04283 19 19 0 0 0 SMALL GASTEIGER @ATOM 1 N -1.9570 -2.6840 1.2770 N.2 1 UNK -0.0361 2 C -1.6980 -2.7470 -0.0460 C.2 1 UNK 0.2989 3 C1 -2.2700 -1.9060 -0.9790 C.3 1 UNK 0.1291 4 C2 -3.1490 -0.9670 -0.4770 C.2 1 UNK 0.2508 5 N1 -3.4530 -0.8490 0.8320 N.am 1 UNK -0.1444 6 C3 -2.8300 -1.7260 1.6410 C.2 1 UNK 0.2234 7 N2 -0.8000 -3.7150 -0.5140 N.pl3 1 UNK -0.2292 8 C4 -0.5010 -3.8060 -1.9440 C.3 1 UNK 0.0690 9 C5 -0.1420 -4.6300 0.3880 C.3 1 UNK 0.0690 10 O -3.7590 -0.0950 -1.3400 O.2 1 UNK -0.2730 11 H -1.4810 -1.3840 -1.4790 H 1 UNK 0.0483 12 H1 -2.8495 -2.5343 -1.6227 H 1 UNK 0.0483 13 H2 -3.0445 -1.6566 2.6481 H 1 UNK 0.1327 14 H3 -1.0638 -3.0661 -2.4738 H 1 UNK 0.0689 15 H4 -0.7649 -4.7791 -2.3023 H 1 UNK 0.0689 16 H5 0.5442 -3.6394 -2.1012 H 1 UNK 0.0689 17 H6 0.4974 -5.2822 -0.1693 H 1 UNK 0.0689 18 H7 -0.8767 -5.2090 0.9074 H 1 UNK 0.0689 19 H8 0.4410 -4.0770 1.0945 H 1 UNK 0.0689 @BOND 1 8 7 1 2 10 4 2 3 3 4 1 4 3 2 1 5 7 2 1 6 7 9 1 7 4 5 1 8 2 1 2 9 5 6 2 10 1 6 1 11 3 11 1 12 3 12 1 13 6 13 1 14 8 14 1 15 8 15 1 16 8 16 1 17 9 17 1 18 9 18 1 19 9 19 1 @MOLECULE FDBF04284 22 22 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.1550 -4.0210 0.8930 C.3 1 UNK -0.0288 2 C1 -0.1420 -4.6300 0.3880 C.3 1 UNK 0.0772 3 N -1.9570 -2.6840 1.2770 N.2 1 UNK -0.0361 4 C2 -1.6980 -2.7470 -0.0460 C.2 1 UNK 0.2991 5 C3 -2.2700 -1.9060 -0.9790 C.3 1 UNK 0.1291 6 C4 -3.1490 -0.9670 -0.4770 C.2 1 UNK 0.2508 7 N1 -3.4530 -0.8490 0.8320 N.am 1 UNK -0.1444 8 C5 -2.8300 -1.7260 1.6410 C.2 1 UNK 0.2234 9 N2 -0.8000 -3.7150 -0.5140 N.pl3 1 UNK -0.2268 10 C6 -0.5010 -3.8060 -1.9440 C.3 1 UNK 0.0693 11 O -3.7590 -0.0950 -1.3400 O.2 1 UNK -0.2730 12 H 1.6347 -4.7063 1.5602 H 1 UNK 0.0266 13 H1 0.9430 -3.1087 1.4104 H 1 UNK 0.0266 14 H2 1.8007 -3.8191 0.0641 H 1 UNK 0.0266 15 H3 0.0725 -5.5427 -0.1276 H 1 UNK 0.0723 16 H4 -0.7853 -4.8253 1.2204 H 1 UNK 0.0723 17 H5 -1.4810 -1.3840 -1.4790 H 1 UNK 0.0483 18 H6 -2.8495 -2.5343 -1.6227 H 1 UNK 0.0483 19 H7 -3.0445 -1.6566 2.6481 H 1 UNK 0.1327 20 H8 -1.0638 -3.0661 -2.4738 H 1 UNK 0.0689 21 H9 -0.7649 -4.7791 -2.3023 H 1 UNK 0.0689 22 H10 0.5442 -3.6394 -2.1012 H 1 UNK 0.0689 @BOND 1 10 9 1 2 11 6 2 3 5 6 1 4 5 4 1 5 9 4 1 6 9 2 1 7 6 7 1 8 4 3 2 9 2 1 1 10 7 8 2 11 3 8 1 12 1 12 1 13 1 13 1 14 1 14 1 15 2 15 1 16 2 16 1 17 5 17 1 18 5 18 1 19 8 19 1 20 10 20 1 21 10 21 1 22 10 22 1 @MOLECULE FDBF04285 13 12 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.8380 -0.2060 -1.2980 C.3 1 UNK 0.0165 2 S 1.9850 -1.9020 -0.6520 S.3 1 UNK -0.1757 3 C1 3.1380 0.3550 -1.8910 C.3 1 UNK 0.0612 4 O 3.5230 -0.4370 -3.0160 O.3 1 UNK -0.3913 5 C2 4.3370 0.4390 -0.9400 C.3 1 UNK -0.0382 6 H 1.0905 -0.2019 -2.0636 H 1 UNK 0.0399 7 H1 1.5834 0.4189 -0.4676 H 1 UNK 0.0399 8 H2 2.3090 -2.7472 -1.6670 H 1 UNK 0.1017 9 H3 2.8986 1.3659 -2.1473 H 1 UNK 0.0598 10 H4 3.7269 -1.3386 -2.7221 H 1 UNK 0.2098 11 H5 4.6276 -0.5475 -0.6444 H 1 UNK 0.0255 12 H6 4.0661 1.0056 -0.0737 H 1 UNK 0.0255 13 H7 5.1543 0.9175 -1.4379 H 1 UNK 0.0255 @BOND 1 4 3 1 2 3 1 1 3 3 5 1 4 1 2 1 5 1 6 1 6 1 7 1 7 2 8 1 8 3 9 1 9 4 10 1 10 5 11 1 11 5 12 1 12 5 13 1 @MOLECULE FDBF04286 22 22 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.7440 -0.3840 0.7570 O.3 1 UNK -0.5068 2 O1 -3.4240 0.6440 -0.8710 O.3 1 UNK -0.4258 3 C -4.3680 0.6070 0.1680 C.2 1 UNK 0.3092 4 O2 -4.1280 0.3790 1.3460 O.2 1 UNK -0.2507 5 C1 -0.3680 -1.1830 -0.0510 C.ar 1 UNK -0.0167 6 C2 0.4820 -0.1420 0.3580 C.ar 1 UNK 0.1173 7 C3 -0.0070 1.1730 0.3450 C.ar 1 UNK -0.0138 8 C4 -1.3130 1.4420 -0.0650 C.ar 1 UNK -0.0046 9 C5 -2.1460 0.3990 -0.4680 C.ar 1 UNK 0.1347 10 C6 -1.6730 -0.9140 -0.4610 C.ar 1 UNK -0.0155 11 C7 -1.8020 2.8530 -0.0660 C.3 1 UNK -0.0361 12 C8 -5.7380 0.8880 -0.3750 C.3 1 UNK 0.0336 13 H 2.0723 -1.2616 0.7663 H 1 UNK 0.2921 14 H1 -0.0233 -2.1557 -0.0479 H 1 UNK 0.0655 15 H2 0.6055 1.9488 0.6416 H 1 UNK 0.0658 16 H3 -2.2895 -1.6860 -0.7594 H 1 UNK 0.0655 17 H4 -2.8163 2.8787 -0.4058 H 1 UNK 0.0279 18 H5 -1.1920 3.4414 -0.7192 H 1 UNK 0.0279 19 H6 -1.7480 3.2499 0.9262 H 1 UNK 0.0279 20 H7 -5.6763 1.0536 -1.4303 H 1 UNK 0.0342 21 H8 -6.1381 1.7593 0.1000 H 1 UNK 0.0342 22 H9 -6.3767 0.0515 -0.1820 H 1 UNK 0.0342 @BOND 1 2 9 1 2 2 3 1 3 9 10 ar 4 9 8 ar 5 10 5 ar 6 12 3 1 7 11 8 1 8 8 7 ar 9 5 6 ar 10 3 4 2 11 7 6 ar 12 6 1 1 13 1 13 1 14 5 14 1 15 7 15 1 16 10 16 1 17 11 17 1 18 11 18 1 19 11 19 1 20 12 20 1 21 12 21 1 22 12 22 1 @MOLECULE FDBF04287 25 25 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.7280 0.6190 0.5430 C.3 1 UNK 0.0788 2 O 1.7440 -0.3840 0.7570 O.3 1 UNK -0.4951 3 O1 -3.4240 0.6440 -0.8710 O.3 1 UNK -0.4258 4 C1 -4.3680 0.6070 0.1680 C.2 1 UNK 0.3092 5 O2 -4.1280 0.3790 1.3460 O.2 1 UNK -0.2507 6 C2 -0.3680 -1.1830 -0.0510 C.ar 1 UNK -0.0165 7 C3 0.4820 -0.1420 0.3580 C.ar 1 UNK 0.1206 8 C4 -0.0070 1.1730 0.3450 C.ar 1 UNK -0.0136 9 C5 -1.3130 1.4420 -0.0650 C.ar 1 UNK -0.0046 10 C6 -2.1460 0.3990 -0.4680 C.ar 1 UNK 0.1347 11 C7 -1.6730 -0.9140 -0.4610 C.ar 1 UNK -0.0155 12 C8 -1.8020 2.8530 -0.0660 C.3 1 UNK -0.0361 13 C9 -5.7380 0.8880 -0.3750 C.3 1 UNK 0.0336 14 H 3.6722 0.2770 0.9124 H 1 UNK 0.0660 15 H1 2.4451 1.5122 1.0598 H 1 UNK 0.0660 16 H2 2.8075 0.8229 -0.5044 H 1 UNK 0.0660 17 H3 -0.0233 -2.1557 -0.0479 H 1 UNK 0.0655 18 H4 0.6055 1.9488 0.6416 H 1 UNK 0.0658 19 H5 -2.2895 -1.6860 -0.7594 H 1 UNK 0.0655 20 H6 -2.8163 2.8787 -0.4058 H 1 UNK 0.0279 21 H7 -1.1920 3.4414 -0.7192 H 1 UNK 0.0279 22 H8 -1.7480 3.2499 0.9262 H 1 UNK 0.0279 23 H9 -5.6763 1.0536 -1.4303 H 1 UNK 0.0342 24 H10 -6.1381 1.7593 0.1000 H 1 UNK 0.0342 25 H11 -6.3767 0.0515 -0.1820 H 1 UNK 0.0342 @BOND 1 3 10 1 2 3 4 1 3 10 11 ar 4 10 9 ar 5 11 6 ar 6 13 4 1 7 12 9 1 8 9 8 ar 9 6 7 ar 10 4 5 2 11 8 7 ar 12 7 2 1 13 1 2 1 14 1 14 1 15 1 15 1 16 1 16 1 17 6 17 1 18 8 18 1 19 11 19 1 20 12 20 1 21 12 21 1 22 12 22 1 23 13 23 1 24 13 24 1 25 13 25 1 @MOLECULE FDBF04288 31 31 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.1210 -2.5940 -0.0480 C.3 1 UNK -0.0180 2 C1 0.1260 -3.2160 -1.4560 C.3 1 UNK -0.0585 3 C2 -0.6770 -3.4890 0.9180 C.3 1 UNK -0.0585 4 O 1.7440 -0.3840 0.7570 O.3 1 UNK -0.5065 5 O1 -3.4240 0.6440 -0.8710 O.3 1 UNK -0.4257 6 C3 -4.3680 0.6070 0.1680 C.2 1 UNK 0.3092 7 O2 -4.1280 0.3790 1.3460 O.2 1 UNK -0.2507 8 C4 -0.3680 -1.1830 -0.0510 C.ar 1 UNK 0.0001 9 C5 0.4820 -0.1420 0.3580 C.ar 1 UNK 0.1207 10 C6 -0.0070 1.1730 0.3450 C.ar 1 UNK -0.0135 11 C7 -1.3130 1.4420 -0.0650 C.ar 1 UNK -0.0046 12 C8 -2.1460 0.3990 -0.4680 C.ar 1 UNK 0.1350 13 C9 -1.6730 -0.9140 -0.4610 C.ar 1 UNK -0.0121 14 C10 -1.8020 2.8530 -0.0660 C.3 1 UNK -0.0361 15 C11 -5.7380 0.8880 -0.3750 C.3 1 UNK 0.0336 16 H 1.1319 -2.5454 0.2992 H 1 UNK 0.0345 17 H1 -0.8771 -3.2744 -1.8237 H 1 UNK 0.0235 18 H2 0.5469 -4.1987 -1.4103 H 1 UNK 0.0235 19 H3 0.7117 -2.6073 -2.1127 H 1 UNK 0.0235 20 H4 -1.6932 -3.5517 0.5890 H 1 UNK 0.0235 21 H5 -0.6458 -3.0688 1.9016 H 1 UNK 0.0235 22 H6 -0.2465 -4.4684 0.9347 H 1 UNK 0.0235 23 H7 2.0723 -1.2616 0.7663 H 1 UNK 0.2921 24 H8 0.6055 1.9488 0.6416 H 1 UNK 0.0658 25 H9 -2.2895 -1.6860 -0.7594 H 1 UNK 0.0658 26 H10 -2.8163 2.8787 -0.4058 H 1 UNK 0.0279 27 H11 -1.1920 3.4414 -0.7192 H 1 UNK 0.0279 28 H12 -1.7480 3.2499 0.9262 H 1 UNK 0.0279 29 H13 -5.6763 1.0536 -1.4303 H 1 UNK 0.0342 30 H14 -6.1381 1.7593 0.1000 H 1 UNK 0.0342 31 H15 -6.3767 0.0515 -0.1820 H 1 UNK 0.0342 @BOND 1 2 1 1 2 5 12 1 3 5 6 1 4 12 13 ar 5 12 11 ar 6 13 8 ar 7 15 6 1 8 14 11 1 9 11 10 ar 10 8 1 1 11 8 9 ar 12 1 3 1 13 6 7 2 14 10 9 ar 15 9 4 1 16 1 16 1 17 2 17 1 18 2 18 1 19 2 19 1 20 3 20 1 21 3 21 1 22 3 22 1 23 4 23 1 24 10 24 1 25 13 25 1 26 14 26 1 27 14 27 1 28 14 28 1 29 15 29 1 30 15 30 1 31 15 31 1 @MOLECULE FDBF04289 21 21 0 0 0 SMALL GASTEIGER @ATOM 1 O -3.4240 0.6440 -0.8710 O.3 1 UNK -0.4258 2 C -4.3680 0.6070 0.1680 C.2 1 UNK 0.3092 3 O1 -4.1280 0.3790 1.3460 O.2 1 UNK -0.2507 4 C1 -0.3680 -1.1830 -0.0510 C.ar 1 UNK -0.0583 5 C2 0.4820 -0.1420 0.3580 C.ar 1 UNK -0.0613 6 C3 -0.0070 1.1730 0.3450 C.ar 1 UNK -0.0554 7 C4 -1.3130 1.4420 -0.0650 C.ar 1 UNK -0.0081 8 C5 -2.1460 0.3990 -0.4680 C.ar 1 UNK 0.1345 9 C6 -1.6730 -0.9140 -0.4610 C.ar 1 UNK -0.0190 10 C7 -1.8020 2.8530 -0.0660 C.3 1 UNK -0.0362 11 C8 -5.7380 0.8880 -0.3750 C.3 1 UNK 0.0336 12 H -0.0233 -2.1557 -0.0479 H 1 UNK 0.0619 13 H1 1.4479 -0.3407 0.6623 H 1 UNK 0.0618 14 H2 0.6055 1.9488 0.6416 H 1 UNK 0.0621 15 H3 -2.2895 -1.6860 -0.7594 H 1 UNK 0.0654 16 H4 -1.0213 3.5013 0.2734 H 1 UNK 0.0279 17 H5 -2.6456 2.9386 0.5866 H 1 UNK 0.0279 18 H6 -2.0895 3.1302 -1.0587 H 1 UNK 0.0279 19 H7 -5.6763 1.0536 -1.4303 H 1 UNK 0.0342 20 H8 -6.1381 1.7593 0.1000 H 1 UNK 0.0342 21 H9 -6.3767 0.0515 -0.1820 H 1 UNK 0.0342 @BOND 1 1 8 1 2 1 2 1 3 2 3 2 4 2 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 4 12 1 13 5 13 1 14 6 14 1 15 9 15 1 16 10 16 1 17 10 17 1 18 10 18 1 19 11 19 1 20 11 20 1 21 11 21 1 @MOLECULE FDBF04290 11 10 0 0 0 SMALL GASTEIGER @ATOM 1 O -7.2440 0.5790 -0.5910 O.co2 1 UNK -0.5452 2 C -6.4150 1.3080 0.1910 C.2 1 UNK 0.0642 3 O1 -6.6890 1.7140 1.3080 O.co2 1 UNK -0.5452 4 C1 -5.1470 1.5210 -0.5310 C.2 1 UNK -0.0435 5 C2 -4.1620 2.2220 0.0450 C.2 1 UNK -0.0854 6 C3 -2.8420 2.4900 -0.6200 C.3 1 UNK -0.0465 7 H -5.0190 1.1308 -1.4778 H 1 UNK 0.0632 8 H1 -4.3177 2.5971 0.9937 H 1 UNK 0.0570 9 H2 -2.8338 2.0400 -1.5907 H 1 UNK 0.0272 10 H3 -2.0535 2.0748 -0.0278 H 1 UNK 0.0272 11 H4 -2.6985 3.5460 -0.7152 H 1 UNK 0.0272 @BOND 1 6 5 1 2 1 2 ar 3 4 5 2 4 4 2 1 5 2 3 ar 6 4 7 1 7 5 8 1 8 6 9 1 9 6 10 1 10 6 11 1 @MOLECULE FDBF04291 14 13 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.6780 1.9600 0.2220 C.3 1 UNK -0.0618 2 O -7.2440 0.5790 -0.5910 O.co2 1 UNK -0.5452 3 C1 -6.4150 1.3080 0.1910 C.2 1 UNK 0.0642 4 O1 -6.6890 1.7140 1.3080 O.co2 1 UNK -0.5452 5 C2 -5.1470 1.5210 -0.5310 C.2 1 UNK -0.0433 6 C3 -4.1620 2.2220 0.0450 C.2 1 UNK -0.0826 7 C4 -2.8420 2.4900 -0.6200 C.3 1 UNK -0.0373 8 H -0.7541 2.1656 -0.2771 H 1 UNK 0.0233 9 H1 -1.7849 0.9035 0.3534 H 1 UNK 0.0233 10 H2 -1.6816 2.4405 1.1780 H 1 UNK 0.0233 11 H3 -5.0190 1.1308 -1.4778 H 1 UNK 0.0632 12 H4 -4.3177 2.5971 0.9937 H 1 UNK 0.0572 13 H5 -2.7254 3.5455 -0.7509 H 1 UNK 0.0305 14 H6 -2.8315 1.9883 -1.5651 H 1 UNK 0.0305 @BOND 1 7 6 1 2 7 1 1 3 2 3 ar 4 5 6 2 5 5 3 1 6 3 4 ar 7 1 8 1 8 1 9 1 9 1 10 1 10 5 11 1 11 6 12 1 12 7 13 1 13 7 14 1 @MOLECULE FDBF04292 17 16 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.6780 1.9600 0.2220 C.3 1 UNK -0.0525 2 C1 -0.3370 2.2000 -0.4760 C.3 1 UNK -0.0650 3 O -7.2440 0.5790 -0.5910 O.co2 1 UNK -0.5452 4 C2 -6.4150 1.3080 0.1910 C.2 1 UNK 0.0642 5 O1 -6.6890 1.7140 1.3080 O.co2 1 UNK -0.5452 6 C3 -5.1470 1.5210 -0.5310 C.2 1 UNK -0.0433 7 C4 -4.1620 2.2220 0.0450 C.2 1 UNK -0.0823 8 C5 -2.8420 2.4900 -0.6200 C.3 1 UNK -0.0347 9 H -1.8084 0.9092 0.3759 H 1 UNK 0.0266 10 H1 -1.6715 2.4798 1.1572 H 1 UNK 0.0266 11 H2 -0.3265 1.6863 -1.4145 H 1 UNK 0.0230 12 H3 0.4567 1.8328 0.1405 H 1 UNK 0.0230 13 H4 -0.2039 3.2486 -0.6419 H 1 UNK 0.0230 14 H5 -5.0190 1.1308 -1.4778 H 1 UNK 0.0632 15 H6 -4.3177 2.5971 0.9937 H 1 UNK 0.0573 16 H7 -2.7254 3.5455 -0.7509 H 1 UNK 0.0307 17 H8 -2.8315 1.9883 -1.5651 H 1 UNK 0.0307 @BOND 1 8 7 1 2 8 1 1 3 3 4 ar 4 6 7 2 5 6 4 1 6 2 1 1 7 4 5 ar 8 1 9 1 9 1 10 1 10 2 11 1 11 2 12 1 12 2 13 1 13 6 14 1 14 7 15 1 15 8 16 1 16 8 17 1 @MOLECULE FDBF04293 22 21 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.4000 -4.0840 0.1780 C.3 1 UNK -0.0626 2 C1 0.7650 -3.1860 -0.2880 C.3 1 UNK -0.0441 3 C2 0.8360 -3.0950 -1.8180 C.3 1 UNK -0.0626 4 C3 2.1290 -3.6930 0.2430 C.3 1 UNK -0.0209 5 C4 3.3370 -2.8090 -0.1160 C.3 1 UNK 0.0733 6 O 4.5270 -3.4200 0.3840 O.3 1 UNK -0.3878 7 C5 3.3910 -0.2650 -0.3520 C.2 1 UNK -0.1002 8 C6 3.3080 -1.3850 0.3820 C.2 1 UNK -0.0630 9 H -1.3217 -3.7016 -0.2083 H 1 UNK 0.0232 10 H1 -0.4378 -4.0929 1.2473 H 1 UNK 0.0232 11 H2 -0.2484 -5.0802 -0.1818 H 1 UNK 0.0232 12 H3 0.5686 -2.2144 0.1148 H 1 UNK 0.0296 13 H4 1.0323 -4.0652 -2.2243 H 1 UNK 0.0232 14 H5 1.6213 -2.4249 -2.0994 H 1 UNK 0.0232 15 H6 -0.0961 -2.7314 -2.1973 H 1 UNK 0.0232 16 H7 2.3003 -4.6689 -0.1610 H 1 UNK 0.0296 17 H8 2.0570 -3.6813 1.3105 H 1 UNK 0.0296 18 H9 3.3027 -2.7408 -1.1833 H 1 UNK 0.0637 19 H10 4.4927 -3.4496 1.3529 H 1 UNK 0.2102 20 H11 3.3592 0.6577 0.1091 H 1 UNK 0.0533 21 H12 3.4866 -0.3262 -1.3777 H 1 UNK 0.0533 22 H13 3.2137 -1.2583 1.4018 H 1 UNK 0.0592 @BOND 1 3 2 1 2 7 8 2 3 2 1 1 4 2 4 1 5 5 4 1 6 5 8 1 7 5 6 1 8 1 9 1 9 1 10 1 10 1 11 1 11 2 12 1 12 3 13 1 13 3 14 1 14 3 15 1 15 4 16 1 16 4 17 1 17 5 18 1 18 6 19 1 19 7 20 1 20 7 21 1 21 8 22 1 @MOLECULE FDBF04294 21 20 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.4000 -4.0840 0.1780 C.3 1 UNK -0.0532 2 C1 0.7650 -3.1860 -0.2880 C.3 1 UNK -0.0421 3 C2 0.8360 -3.0950 -1.8180 C.3 1 UNK -0.0624 4 C3 2.1290 -3.6930 0.2430 C.3 1 UNK -0.0271 5 C4 3.3370 -2.8090 -0.1160 C.3 1 UNK 0.0444 6 O 4.5270 -3.4200 0.3840 O.3 1 UNK -0.3950 7 C5 -1.7730 -3.4050 0.0940 C.3 1 UNK -0.0650 8 H -0.2238 -4.3653 1.1952 H 1 UNK 0.0265 9 H1 -0.4273 -4.9276 -0.4797 H 1 UNK 0.0265 10 H2 0.5686 -2.2144 0.1148 H 1 UNK 0.0299 11 H3 1.0323 -4.0652 -2.2243 H 1 UNK 0.0232 12 H4 1.6213 -2.4249 -2.0994 H 1 UNK 0.0232 13 H5 -0.0961 -2.7314 -2.1973 H 1 UNK 0.0232 14 H6 2.3003 -4.6689 -0.1610 H 1 UNK 0.0290 15 H7 2.0570 -3.6813 1.3105 H 1 UNK 0.0290 16 H8 3.2175 -1.8420 0.3261 H 1 UNK 0.0557 17 H9 3.4043 -2.7041 -1.1787 H 1 UNK 0.0557 18 H10 4.4623 -3.5134 1.3473 H 1 UNK 0.2094 19 H11 -1.7892 -2.5520 0.7398 H 1 UNK 0.0230 20 H12 -2.5318 -4.0960 0.3968 H 1 UNK 0.0230 21 H13 -1.9558 -3.0933 -0.9132 H 1 UNK 0.0230 @BOND 1 3 2 1 2 2 1 1 3 2 4 1 4 5 4 1 5 5 6 1 6 7 1 1 7 1 8 1 8 1 9 1 9 2 10 1 10 3 11 1 11 3 12 1 12 3 13 1 13 4 14 1 14 4 15 1 15 5 16 1 16 5 17 1 17 6 18 1 18 7 19 1 19 7 20 1 20 7 21 1 @MOLECULE FDBF04295 17 17 0 0 0 SMALL GASTEIGER @ATOM 1 O 4.8110 1.1900 0.9560 O.2 1 UNK -0.2971 2 C 4.2990 0.1960 0.4570 C.2 1 UNK 0.1362 3 C1 2.8050 -0.0450 0.3690 C.3 1 UNK 0.0147 4 C2 2.7480 -1.1940 -0.6390 C.3 1 UNK -0.0434 5 C3 4.0150 -1.9930 -0.3650 C.3 1 UNK -0.0457 6 C4 5.0900 -0.9360 -0.1470 C.3 1 UNK 0.0061 7 C5 2.0330 1.1780 -0.0830 C.3 1 UNK -0.0557 8 H 2.3462 -0.2697 1.3092 H 1 UNK 0.0375 9 H1 1.8777 -1.7958 -0.4799 H 1 UNK 0.0272 10 H2 2.6907 -0.8499 -1.6505 H 1 UNK 0.0272 11 H3 4.2590 -2.6143 -1.2012 H 1 UNK 0.0269 12 H4 3.9106 -2.6477 0.4749 H 1 UNK 0.0269 13 H5 5.5417 -0.6444 -1.0721 H 1 UNK 0.0342 14 H6 5.9035 -1.2678 0.4638 H 1 UNK 0.0342 15 H7 2.4061 1.5051 -1.0310 H 1 UNK 0.0236 16 H8 2.1520 1.9610 0.6365 H 1 UNK 0.0236 17 H9 0.9957 0.9316 -0.1737 H 1 UNK 0.0236 @BOND 1 4 5 1 2 4 3 1 3 5 6 1 4 6 2 1 5 7 3 1 6 3 2 1 7 2 1 2 8 3 8 1 9 4 9 1 10 4 10 1 11 5 11 1 12 5 12 1 13 6 13 1 14 6 14 1 15 7 15 1 16 7 16 1 17 7 17 1 @MOLECULE FDBF04296 20 20 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.5540 0.9050 -0.1920 C.ar 1 UNK -0.0617 2 C1 0.0330 0.4490 -1.3930 C.ar 1 UNK -0.0615 3 C2 -1.3350 0.1960 -1.4940 C.ar 1 UNK -0.0580 4 C3 -2.1660 0.4030 -0.3930 C.ar 1 UNK -0.0391 5 C4 -1.6280 0.8630 0.8090 C.ar 1 UNK -0.0580 6 C5 -0.2600 1.1150 0.9100 C.ar 1 UNK -0.0615 7 C6 -3.6280 0.1330 -0.5010 C.3 1 UNK 0.0208 8 C7 -4.5080 1.3780 -0.2690 C.3 1 UNK -0.0532 9 O -5.4160 -1.2670 0.3230 O.co2 1 UNK -0.5492 10 C8 -4.0910 -0.9860 0.4390 C.2 1 UNK 0.0489 11 O1 -3.3570 -1.5840 1.2150 O.co2 1 UNK -0.5492 12 H 1.5662 1.0915 -0.1171 H 1 UNK 0.0618 13 H1 0.6517 0.2981 -2.2051 H 1 UNK 0.0618 14 H2 -1.7324 -0.1444 -2.3835 H 1 UNK 0.0620 15 H3 -2.2424 1.0169 1.6238 H 1 UNK 0.0620 16 H4 0.1426 1.4548 1.7974 H 1 UNK 0.0618 17 H5 -3.7592 -0.1807 -1.5155 H 1 UNK 0.0406 18 H6 -4.3942 1.7120 0.7411 H 1 UNK 0.0239 19 H7 -5.5329 1.1289 -0.4489 H 1 UNK 0.0239 20 H8 -4.2075 2.1569 -0.9382 H 1 UNK 0.0239 @BOND 1 3 2 ar 2 3 4 ar 3 2 1 ar 4 7 4 1 5 7 8 1 6 7 10 1 7 4 5 ar 8 1 6 ar 9 9 10 ar 10 10 11 ar 11 5 6 ar 12 1 12 1 13 2 13 1 14 3 14 1 15 5 15 1 16 6 16 1 17 7 17 1 18 8 18 1 19 8 19 1 20 8 20 1 @MOLECULE FDBF04297 23 23 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.5540 0.9050 -0.1920 C.ar 1 UNK -0.0504 2 C1 0.0330 0.4490 -1.3930 C.ar 1 UNK -0.0586 3 C2 -1.3350 0.1960 -1.4940 C.ar 1 UNK -0.0577 4 C3 -2.1660 0.4030 -0.3930 C.ar 1 UNK -0.0391 5 C4 -1.6280 0.8630 0.8090 C.ar 1 UNK -0.0577 6 C5 -0.2600 1.1150 0.9100 C.ar 1 UNK -0.0586 7 C6 -3.6280 0.1330 -0.5010 C.3 1 UNK 0.0208 8 C7 -4.5080 1.3780 -0.2690 C.3 1 UNK -0.0532 9 O -5.4160 -1.2670 0.3230 O.co2 1 UNK -0.5492 10 C8 -4.0910 -0.9860 0.4390 C.2 1 UNK 0.0489 11 O1 -3.3570 -1.5840 1.2150 O.co2 1 UNK -0.5492 12 C9 2.0330 1.1780 -0.0830 C.3 1 UNK -0.0397 13 H 0.6517 0.2981 -2.2051 H 1 UNK 0.0620 14 H1 -1.7324 -0.1444 -2.3835 H 1 UNK 0.0621 15 H2 -2.2424 1.0169 1.6238 H 1 UNK 0.0621 16 H3 0.1426 1.4548 1.7974 H 1 UNK 0.0620 17 H4 -3.7592 -0.1807 -1.5155 H 1 UNK 0.0406 18 H5 -4.3942 1.7120 0.7411 H 1 UNK 0.0239 19 H6 -5.5329 1.1289 -0.4489 H 1 UNK 0.0239 20 H7 -4.2075 2.1569 -0.9382 H 1 UNK 0.0239 21 H8 2.5051 0.9641 -1.0191 H 1 UNK 0.0278 22 H9 2.4551 0.5571 0.6794 H 1 UNK 0.0278 23 H10 2.1883 2.2065 0.1680 H 1 UNK 0.0278 @BOND 1 3 2 ar 2 3 4 ar 3 2 1 ar 4 7 4 1 5 7 8 1 6 7 10 1 7 4 5 ar 8 1 12 1 9 1 6 ar 10 9 10 ar 11 10 11 ar 12 5 6 ar 13 2 13 1 14 3 14 1 15 5 15 1 16 6 16 1 17 7 17 1 18 8 18 1 19 8 19 1 20 8 20 1 21 12 21 1 22 12 22 1 23 12 23 1 @MOLECULE FDBF04298 14 14 0 0 0 SMALL GASTEIGER @ATOM 1 O 4.8110 1.1900 0.9560 O.2 1 UNK -0.2974 2 C 4.2990 0.1960 0.4570 C.2 1 UNK 0.1334 3 C1 2.8050 -0.0450 0.3690 C.3 1 UNK 0.0058 4 C2 2.7480 -1.1940 -0.6390 C.3 1 UNK -0.0460 5 C3 4.0150 -1.9930 -0.3650 C.3 1 UNK -0.0460 6 C4 5.0900 -0.9360 -0.1470 C.3 1 UNK 0.0058 7 H 2.2890 0.8198 0.0074 H 1 UNK 0.0342 8 H1 2.3391 -0.2609 1.3077 H 1 UNK 0.0342 9 H2 2.7444 -0.8198 -1.6414 H 1 UNK 0.0269 10 H3 1.8611 -1.7841 -0.5387 H 1 UNK 0.0269 11 H4 4.2590 -2.6143 -1.2012 H 1 UNK 0.0269 12 H5 3.9106 -2.6477 0.4749 H 1 UNK 0.0269 13 H6 5.8464 -1.2837 0.5252 H 1 UNK 0.0342 14 H7 5.6169 -0.6665 -1.0384 H 1 UNK 0.0342 @BOND 1 1 2 2 2 2 3 1 3 2 6 1 4 3 4 1 5 4 5 1 6 5 6 1 7 3 7 1 8 3 8 1 9 4 9 1 10 4 10 1 11 5 11 1 12 5 12 1 13 6 13 1 14 6 14 1 @MOLECULE FDBF04299 22 22 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 0.1502 3 C1 3.3360 -0.2050 -0.1920 C.3 1 UNK 0.0208 4 C2 3.8070 0.0380 -1.6400 C.3 1 UNK -0.0532 5 O1 4.1740 -2.4670 -0.3110 O.co2 1 UNK -0.5492 6 C3 3.0950 -1.7050 0.0100 C.2 1 UNK 0.0489 7 O2 2.0490 -2.1880 0.4240 O.co2 1 UNK -0.5492 8 C4 2.1590 0.6220 0.2030 C.ar 1 UNK -0.0384 9 C5 0.9490 0.4830 -0.4760 C.ar 1 UNK -0.0477 10 C6 -0.1350 1.2590 -0.0990 C.ar 1 UNK 0.0145 11 C7 -0.0400 2.1720 0.9400 C.ar 1 UNK -0.0515 12 C8 1.1700 2.3110 1.6190 C.ar 1 UNK -0.0608 13 C9 2.2700 1.5370 1.2500 C.ar 1 UNK -0.0579 14 H -2.1128 0.4297 -0.4858 H 1 UNK 0.1081 15 H1 4.1143 0.1190 0.4669 H 1 UNK 0.0406 16 H2 3.0447 -0.2784 -2.3209 H 1 UNK 0.0239 17 H3 4.7019 -0.5196 -1.8223 H 1 UNK 0.0239 18 H4 4.0013 1.0806 -1.7816 H 1 UNK 0.0239 19 H5 0.8618 -0.1916 -1.2521 H 1 UNK 0.0627 20 H6 -0.8567 2.7431 1.2082 H 1 UNK 0.0624 21 H7 1.2516 2.9867 2.3947 H 1 UNK 0.0618 22 H8 3.1659 1.6412 1.7515 H 1 UNK 0.0620 @BOND 1 1 2 2 2 4 3 1 3 2 10 1 4 9 10 ar 5 9 8 ar 6 5 6 ar 7 3 6 1 8 3 8 1 9 10 11 ar 10 6 7 ar 11 8 13 ar 12 11 12 ar 13 13 12 ar 14 2 14 1 15 3 15 1 16 4 16 1 17 4 17 1 18 4 18 1 19 9 19 1 20 11 20 1 21 12 21 1 22 13 22 1 @MOLECULE FDBF04300 17 17 0 0 0 SMALL GASTEIGER @ATOM 1 Cl 5.0540 -0.9430 0.8020 Cl 1 UNK -0.0832 2 C 3.6690 -0.1540 0.1390 C.ar 1 UNK 0.0456 3 C1 2.3760 -0.5860 0.4310 C.ar 1 UNK -0.0115 4 C2 1.2730 0.0720 -0.1210 C.ar 1 UNK 0.0289 5 C3 1.4740 1.1670 -0.9660 C.ar 1 UNK -0.0407 6 C4 2.7680 1.6000 -1.2580 C.ar 1 UNK -0.0586 7 C5 3.8650 0.9390 -0.7050 C.ar 1 UNK -0.0430 8 C6 2.1520 -1.7580 1.3360 C.3 1 UNK -0.0366 9 N -0.0400 -0.3480 0.1600 N.pl3 1 UNK -0.3577 10 H 0.6630 1.6568 -1.3752 H 1 UNK 0.0636 11 H1 2.9134 2.4086 -1.8826 H 1 UNK 0.0619 12 H2 4.8222 1.2589 -0.9205 H 1 UNK 0.0632 13 H3 1.1016 -1.9346 1.4375 H 1 UNK 0.0279 14 H4 2.5735 -1.5518 2.2976 H 1 UNK 0.0279 15 H5 2.6209 -2.6250 0.9195 H 1 UNK 0.0279 16 H6 -0.8047 0.1276 -0.2378 H 1 UNK 0.1423 17 H7 -0.1941 -1.1175 0.7545 H 1 UNK 0.1423 @BOND 1 6 5 ar 2 6 7 ar 3 5 4 ar 4 7 2 ar 5 4 9 1 6 4 3 ar 7 2 3 ar 8 2 1 1 9 3 8 1 10 5 10 1 11 6 11 1 12 7 12 1 13 8 13 1 14 8 14 1 15 8 15 1 16 9 16 1 17 9 17 1 @MOLECULE FDBF04301 29 31 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.6740 0.5720 0.0060 C.ar 1 UNK 0.0018 2 C1 -2.6210 -0.3940 0.3350 C.ar 1 UNK -0.0512 3 C2 -3.9770 -0.1270 0.1470 C.ar 1 UNK -0.0198 4 C3 -4.3810 1.1040 -0.3690 C.ar 1 UNK 0.1169 5 C4 -3.4280 2.0690 -0.6970 C.ar 1 UNK -0.0198 6 C5 -2.0720 1.8020 -0.5090 C.ar 1 UNK -0.0512 7 O -5.7040 1.3640 -0.5520 O.3 1 UNK -0.5068 8 O1 0.5210 0.9220 -0.8710 O.3 1 UNK -0.4731 9 C6 -0.1710 0.2760 0.2140 C.3 1 UNK 0.2007 10 C7 0.2060 0.8200 1.6210 C.2 1 UNK 0.2627 11 O2 -0.5540 0.7460 2.5880 O.2 1 UNK -0.2710 12 N 1.4810 1.3260 1.7370 N.am 1 UNK -0.2792 13 C8 2.3160 1.5000 0.6340 C.ar 1 UNK 0.0757 14 C9 1.8160 1.2860 -0.6440 C.ar 1 UNK 0.1432 15 C10 2.6260 1.5090 -1.7570 C.ar 1 UNK -0.0180 16 C11 3.9460 1.9270 -1.5820 C.ar 1 UNK -0.0582 17 C12 4.4480 2.1360 -0.2980 C.ar 1 UNK -0.0598 18 C13 3.6310 1.9290 0.8140 C.ar 1 UNK -0.0369 19 H -2.3207 -1.3046 0.7167 H 1 UNK 0.0623 20 H1 -4.6817 -0.8408 0.3899 H 1 UNK 0.0654 21 H2 -3.7265 2.9802 -1.0787 H 1 UNK 0.0654 22 H3 -1.3659 2.5146 -0.7511 H 1 UNK 0.0623 23 H4 -5.9753 2.1911 -0.8987 H 1 UNK 0.2921 24 H5 0.0902 -0.7615 0.1964 H 1 UNK 0.0884 25 H6 1.8147 1.5735 2.6295 H 1 UNK 0.1550 26 H7 2.2504 1.3653 -2.7074 H 1 UNK 0.0655 27 H8 4.5511 2.0815 -2.4036 H 1 UNK 0.0619 28 H9 5.4246 2.4440 -0.1701 H 1 UNK 0.0618 29 H10 3.9977 2.0924 1.7647 H 1 UNK 0.0637 @BOND 1 15 16 ar 2 15 14 ar 3 16 17 ar 4 8 14 1 5 8 9 1 6 5 6 ar 7 5 4 ar 8 14 13 ar 9 7 4 1 10 6 1 ar 11 4 3 ar 12 17 18 ar 13 1 9 1 14 1 2 ar 15 3 2 ar 16 9 10 1 17 13 18 ar 18 13 12 1 19 10 12 am 20 10 11 2 21 2 19 1 22 3 20 1 23 5 21 1 24 6 22 1 25 7 23 1 26 9 24 1 27 12 25 1 28 15 26 1 29 16 27 1 30 17 28 1 31 18 29 1 @MOLECULE FDBF04302 29 31 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.1470 -1.2300 0.0600 C.ar 1 UNK 0.0018 2 C1 -0.1250 -1.8750 -1.1430 C.ar 1 UNK -0.0512 3 C2 0.1620 -3.2330 -1.2810 C.ar 1 UNK -0.0198 4 C3 0.7190 -3.9410 -0.2160 C.ar 1 UNK 0.1169 5 C4 0.9890 -3.2910 0.9880 C.ar 1 UNK -0.0198 6 C5 0.7030 -1.9320 1.1260 C.ar 1 UNK -0.0512 7 O 0.9980 -5.2660 -0.3520 O.3 1 UNK -0.5068 8 O1 0.5210 0.9220 -0.8710 O.3 1 UNK -0.4731 9 C6 -0.1710 0.2760 0.2140 C.3 1 UNK 0.2007 10 C7 0.2060 0.8200 1.6210 C.2 1 UNK 0.2627 11 O2 -0.5540 0.7460 2.5880 O.2 1 UNK -0.2710 12 N 1.4810 1.3260 1.7370 N.am 1 UNK -0.2792 13 C8 2.3160 1.5000 0.6340 C.ar 1 UNK 0.0757 14 C9 1.8160 1.2860 -0.6440 C.ar 1 UNK 0.1432 15 C10 2.6260 1.5090 -1.7570 C.ar 1 UNK -0.0180 16 C11 3.9460 1.9270 -1.5820 C.ar 1 UNK -0.0582 17 C12 4.4480 2.1360 -0.2980 C.ar 1 UNK -0.0598 18 C13 3.6310 1.9290 0.8140 C.ar 1 UNK -0.0369 19 H -0.5376 -1.3503 -1.9301 H 1 UNK 0.0623 20 H1 -0.0379 -3.7143 -2.1717 H 1 UNK 0.0654 21 H2 1.4001 -3.8147 1.7765 H 1 UNK 0.0654 22 H3 0.9031 -1.4488 2.0157 H 1 UNK 0.0623 23 H4 0.8165 -5.7024 -1.1611 H 1 UNK 0.2921 24 H5 -1.2209 0.4739 0.1554 H 1 UNK 0.0884 25 H6 1.8147 1.5735 2.6295 H 1 UNK 0.1550 26 H7 2.2504 1.3653 -2.7074 H 1 UNK 0.0655 27 H8 4.5511 2.0815 -2.4036 H 1 UNK 0.0619 28 H9 5.4246 2.4440 -0.1701 H 1 UNK 0.0618 29 H10 3.9977 2.0924 1.7647 H 1 UNK 0.0637 @BOND 1 15 16 ar 2 15 14 ar 3 16 17 ar 4 3 2 ar 5 3 4 ar 6 2 1 ar 7 8 14 1 8 8 9 1 9 14 13 ar 10 7 4 1 11 17 18 ar 12 4 5 ar 13 1 9 1 14 1 6 ar 15 9 10 1 16 13 18 ar 17 13 12 1 18 5 6 ar 19 10 12 am 20 10 11 2 21 2 19 1 22 3 20 1 23 5 21 1 24 6 22 1 25 7 23 1 26 9 24 1 27 12 25 1 28 15 26 1 29 16 27 1 30 17 28 1 31 18 29 1 @MOLECULE FDBF04303 18 19 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.5210 0.9220 -0.8710 O.3 1 UNK -0.4809 2 C -0.1710 0.2760 0.2140 C.3 1 UNK 0.1656 3 C1 0.2060 0.8200 1.6210 C.2 1 UNK 0.2549 4 O1 -0.5540 0.7460 2.5880 O.2 1 UNK -0.2717 5 N 1.4810 1.3260 1.7370 N.am 1 UNK -0.2798 6 C2 2.3160 1.5000 0.6340 C.ar 1 UNK 0.0757 7 C3 1.8160 1.2860 -0.6440 C.ar 1 UNK 0.1423 8 C4 2.6260 1.5090 -1.7570 C.ar 1 UNK -0.0181 9 C5 3.9460 1.9270 -1.5820 C.ar 1 UNK -0.0582 10 C6 4.4480 2.1360 -0.2980 C.ar 1 UNK -0.0598 11 C7 3.6310 1.9290 0.8140 C.ar 1 UNK -0.0369 12 H 0.0592 -0.7685 0.1848 H 1 UNK 0.0795 13 H1 -1.2135 0.4735 0.0761 H 1 UNK 0.0795 14 H2 1.8147 1.5735 2.6295 H 1 UNK 0.1550 15 H3 2.2504 1.3653 -2.7074 H 1 UNK 0.0655 16 H4 4.5511 2.0815 -2.4036 H 1 UNK 0.0619 17 H5 5.4246 2.4440 -0.1701 H 1 UNK 0.0618 18 H6 3.9977 2.0924 1.7647 H 1 UNK 0.0637 @BOND 1 1 2 1 2 1 7 1 3 2 3 1 4 3 4 2 5 3 5 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 13 2 12 1 14 2 13 1 15 5 14 1 16 8 15 1 17 9 16 1 18 10 17 1 19 11 18 1 @MOLECULE FDBF04304 15 15 0 0 0 SMALL GASTEIGER @ATOM 1 N -4.2740 -0.0130 -0.4900 N.ar 1 UNK -0.2625 2 C -3.1450 0.7300 -0.4490 C.ar 1 UNK 0.0396 3 C1 -1.9150 0.2480 -0.0300 C.ar 1 UNK 0.0545 4 C2 -1.8390 -1.0800 0.3730 C.ar 1 UNK -0.0467 5 C3 -2.9790 -1.8760 0.3450 C.ar 1 UNK -0.0429 6 C4 -4.1620 -1.3000 -0.0910 C.ar 1 UNK 0.0276 7 O -0.6610 2.0830 -0.7760 O.2 1 UNK -0.2704 8 C5 -0.7420 1.1050 -0.0120 C.2 1 UNK 0.2430 9 N1 0.2630 0.7890 0.9120 N.am 1 UNK -0.3253 10 H -3.2027 1.7161 -0.7479 H 1 UNK 0.0837 11 H1 -0.9400 -1.4739 0.6918 H 1 UNK 0.0626 12 H2 -2.9453 -2.8645 0.6396 H 1 UNK 0.0633 13 H3 -5.0089 -1.8894 -0.1124 H 1 UNK 0.0829 14 H4 1.0770 1.3405 0.9618 H 1 UNK 0.1453 15 H5 0.1551 0.0154 1.5113 H 1 UNK 0.1453 @BOND 1 7 8 2 2 1 2 ar 3 1 6 ar 4 2 3 ar 5 6 5 ar 6 3 8 1 7 3 4 ar 8 8 9 am 9 5 4 ar 10 2 10 1 11 4 11 1 12 5 12 1 13 6 13 1 14 9 14 1 15 9 15 1 @MOLECULE FDBF04305 18 18 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.4770 1.5580 1.0670 C.3 1 UNK 0.0004 2 N -4.2740 -0.0130 -0.4900 N.ar 1 UNK -0.2625 3 C1 -3.1450 0.7300 -0.4490 C.ar 1 UNK 0.0397 4 C2 -1.9150 0.2480 -0.0300 C.ar 1 UNK 0.0547 5 C3 -1.8390 -1.0800 0.3730 C.ar 1 UNK -0.0467 6 C4 -2.9790 -1.8760 0.3450 C.ar 1 UNK -0.0429 7 C5 -4.1620 -1.3000 -0.0910 C.ar 1 UNK 0.0276 8 O -0.6610 2.0830 -0.7760 O.2 1 UNK -0.2702 9 C6 -0.7420 1.1050 -0.0120 C.2 1 UNK 0.2453 10 N1 0.2630 0.7890 0.9120 N.am 1 UNK -0.3144 11 H 2.0825 1.1184 1.8319 H 1 UNK 0.0426 12 H1 1.2304 2.5626 1.3407 H 1 UNK 0.0426 13 H2 2.0169 1.5623 0.1432 H 1 UNK 0.0426 14 H3 -3.2027 1.7161 -0.7479 H 1 UNK 0.0837 15 H4 -0.9400 -1.4739 0.6918 H 1 UNK 0.0626 16 H5 -2.9453 -2.8645 0.6396 H 1 UNK 0.0633 17 H6 -5.0089 -1.8894 -0.1124 H 1 UNK 0.0829 18 H7 0.1352 0.0001 1.4870 H 1 UNK 0.1487 @BOND 1 8 9 2 2 2 3 ar 3 2 7 ar 4 3 4 ar 5 7 6 ar 6 4 9 1 7 4 5 ar 8 9 10 am 9 6 5 ar 10 10 1 1 11 1 11 1 12 1 12 1 13 1 13 1 14 3 14 1 15 5 15 1 16 6 16 1 17 7 17 1 18 10 18 1 @MOLECULE FDBF04306 21 21 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.5810 1.0460 0.1590 C.3 1 UNK -0.0495 2 C1 1.4770 1.5580 1.0670 C.3 1 UNK 0.0091 3 N -4.2740 -0.0130 -0.4900 N.ar 1 UNK -0.2625 4 C2 -3.1450 0.7300 -0.4490 C.ar 1 UNK 0.0397 5 C3 -1.9150 0.2480 -0.0300 C.ar 1 UNK 0.0547 6 C4 -1.8390 -1.0800 0.3730 C.ar 1 UNK -0.0467 7 C5 -2.9790 -1.8760 0.3450 C.ar 1 UNK -0.0429 8 C6 -4.1620 -1.3000 -0.0910 C.ar 1 UNK 0.0276 9 O -0.6610 2.0830 -0.7760 O.2 1 UNK -0.2701 10 C7 -0.7420 1.1050 -0.0120 C.2 1 UNK 0.2455 11 N1 0.2630 0.7890 0.9120 N.am 1 UNK -0.3116 12 H 3.4617 1.6370 0.3001 H 1 UNK 0.0245 13 H1 2.2648 1.1151 -0.8609 H 1 UNK 0.0245 14 H2 2.7945 0.0251 0.3978 H 1 UNK 0.0245 15 H3 1.2741 2.5803 0.8249 H 1 UNK 0.0459 16 H4 1.8062 1.4642 2.0808 H 1 UNK 0.0459 17 H5 -3.2027 1.7161 -0.7479 H 1 UNK 0.0837 18 H6 -0.9400 -1.4739 0.6918 H 1 UNK 0.0626 19 H7 -2.9453 -2.8645 0.6396 H 1 UNK 0.0633 20 H8 -5.0089 -1.8894 -0.1124 H 1 UNK 0.0829 21 H9 0.1352 0.0001 1.4870 H 1 UNK 0.1490 @BOND 1 9 10 2 2 3 4 ar 3 3 8 ar 4 4 5 ar 5 8 7 ar 6 5 10 1 7 5 6 ar 8 10 11 am 9 1 2 1 10 7 6 ar 11 11 2 1 12 1 12 1 13 1 13 1 14 1 14 1 15 2 15 1 16 2 16 1 17 4 17 1 18 6 18 1 19 7 19 1 20 8 20 1 21 11 21 1 @MOLECULE FDBF04308 28 29 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.8690 0.0940 -0.0850 C.ar 1 UNK -0.0029 2 C1 5.2530 -0.2800 1.2030 C.ar 1 UNK -0.0535 3 C2 5.3800 -1.6300 1.5290 C.ar 1 UNK -0.0613 4 C3 5.1230 -2.6070 0.5670 C.ar 1 UNK -0.0617 5 C4 4.7390 -2.2330 -0.7210 C.ar 1 UNK -0.0613 6 C5 4.6120 -0.8830 -1.0470 C.ar 1 UNK -0.0535 7 N 3.3860 2.0450 -0.1860 N.4 1 UNK 0.2385 8 C6 2.4570 1.7170 -1.2720 C.3 1 UNK -0.0314 9 C7 1.2880 2.6670 -1.0300 C.3 1 UNK -0.0077 10 C8 1.8490 3.7940 -0.1640 C.3 1 UNK -0.0077 11 C9 3.3380 3.5020 -0.0660 C.3 1 UNK -0.0314 12 C10 4.7320 1.5510 -0.4360 C.3 1 UNK -0.0059 13 H 5.4432 0.4426 1.9148 H 1 UNK 0.0622 14 H1 5.6641 -1.9062 2.4819 H 1 UNK 0.0618 15 H2 5.2169 -3.6061 0.8080 H 1 UNK 0.0618 16 H3 4.5488 -2.9556 -1.4328 H 1 UNK 0.0618 17 H4 4.3279 -0.6068 -1.9999 H 1 UNK 0.0622 18 H5 3.1147 1.5904 0.6858 H 1 UNK 0.2037 19 H6 2.9050 1.8955 -2.2271 H 1 UNK 0.0814 20 H7 2.1663 0.6873 -1.2787 H 1 UNK 0.0814 21 H8 0.4955 2.1618 -0.5186 H 1 UNK 0.0319 22 H9 0.8812 3.0371 -1.9479 H 1 UNK 0.0319 23 H10 1.3981 3.7843 0.8063 H 1 UNK 0.0319 24 H11 1.6528 4.7600 -0.5803 H 1 UNK 0.0319 25 H12 3.8771 3.9730 -0.8612 H 1 UNK 0.0814 26 H13 3.7855 3.8699 0.8336 H 1 UNK 0.0814 27 H14 5.4230 2.1156 0.1545 H 1 UNK 0.0867 28 H15 4.9372 1.6613 -1.4803 H 1 UNK 0.0867 @BOND 1 8 9 1 2 8 7 1 3 6 5 ar 4 6 1 ar 5 9 10 1 6 5 4 ar 7 12 7 1 8 12 1 1 9 7 11 1 10 10 11 1 11 1 2 ar 12 4 3 ar 13 2 3 ar 14 2 13 1 15 3 14 1 16 4 15 1 17 5 16 1 18 6 17 1 19 7 18 1 20 8 19 1 21 8 20 1 22 9 21 1 23 9 22 1 24 10 23 1 25 10 24 1 26 11 25 1 27 11 26 1 28 12 27 1 29 12 28 1 @MOLECULE FDBF04309 15 15 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.9100 0.4030 -0.8650 C.3 1 UNK -0.0431 2 N -2.4990 0.0710 -1.0200 N.4 1 UNK 0.2334 3 C1 -1.8450 1.0770 -1.8920 C.3 1 UNK -0.0272 4 C2 -1.1680 -0.0800 -2.6420 C.3 1 UNK 0.0277 5 C3 -2.3370 -0.9210 -2.1100 C.3 1 UNK -0.0272 6 H -4.3803 -0.3235 -0.2358 H 1 UNK 0.0777 7 H1 -4.3837 0.4040 -1.8245 H 1 UNK 0.0777 8 H2 -4.0017 1.3722 -0.4210 H 1 UNK 0.0777 9 H3 -2.1733 -0.1137 -0.0712 H 1 UNK 0.2030 10 H4 -2.5214 1.6550 -2.4864 H 1 UNK 0.0816 11 H5 -1.2736 1.8824 -1.4800 H 1 UNK 0.0816 12 H6 -1.1292 0.0263 -3.7060 H 1 UNK 0.0369 13 H7 -0.1417 -0.3483 -2.5015 H 1 UNK 0.0369 14 H8 -2.0633 -1.9013 -1.7798 H 1 UNK 0.0816 15 H9 -3.1578 -1.1928 -2.7403 H 1 UNK 0.0816 @BOND 1 4 5 1 2 4 3 1 3 5 2 1 4 3 2 1 5 2 1 1 6 1 6 1 7 1 7 1 8 1 8 1 9 2 9 1 10 3 10 1 11 3 11 1 12 4 12 1 13 4 13 1 14 5 14 1 15 5 15 1 @MOLECULE FDBF04310 25 26 0 0 0 SMALL GASTEIGER @ATOM 1 C -4.1180 1.7740 -0.2370 C.ar 1 UNK -0.0029 2 C1 -5.2470 2.4950 -0.5690 C.ar 1 UNK -0.0535 3 C2 -5.4380 3.7520 0.0050 C.ar 1 UNK -0.0613 4 C3 -4.4960 4.2600 0.9000 C.ar 1 UNK -0.0617 5 C4 -3.3630 3.5120 1.2190 C.ar 1 UNK -0.0613 6 C5 -3.1720 2.2550 0.6440 C.ar 1 UNK -0.0535 7 C6 -3.9100 0.4030 -0.8650 C.3 1 UNK -0.0059 8 N -2.4990 0.0710 -1.0200 N.4 1 UNK 0.2388 9 C7 -1.8450 1.0770 -1.8920 C.3 1 UNK -0.0267 10 C8 -1.1680 -0.0800 -2.6420 C.3 1 UNK 0.0277 11 C9 -2.3370 -0.9210 -2.1100 C.3 1 UNK -0.0267 12 H -5.9388 2.1104 -1.2312 H 1 UNK 0.0622 13 H1 -6.2758 4.3059 -0.2323 H 1 UNK 0.0618 14 H2 -4.6376 5.1893 1.3260 H 1 UNK 0.0618 15 H3 -2.6658 3.8882 1.8804 H 1 UNK 0.0618 16 H4 -2.3366 1.6944 0.8741 H 1 UNK 0.0622 17 H5 -4.3699 -0.3343 -0.2407 H 1 UNK 0.0867 18 H6 -4.3500 0.4207 -1.8402 H 1 UNK 0.0867 19 H7 -2.1733 -0.1137 -0.0712 H 1 UNK 0.2037 20 H8 -2.5214 1.6550 -2.4864 H 1 UNK 0.0816 21 H9 -1.2736 1.8824 -1.4800 H 1 UNK 0.0816 22 H10 -1.1292 0.0263 -3.7060 H 1 UNK 0.0369 23 H11 -0.1417 -0.3483 -2.5015 H 1 UNK 0.0369 24 H12 -2.0633 -1.9013 -1.7798 H 1 UNK 0.0816 25 H13 -3.1578 -1.1928 -2.7403 H 1 UNK 0.0816 @BOND 1 10 11 1 2 10 9 1 3 11 8 1 4 9 8 1 5 8 7 1 6 7 1 1 7 2 1 ar 8 2 3 ar 9 1 6 ar 10 3 4 ar 11 6 5 ar 12 4 5 ar 13 2 12 1 14 3 13 1 15 4 14 1 16 5 15 1 17 6 16 1 18 7 17 1 19 7 18 1 20 8 19 1 21 9 20 1 22 9 21 1 23 10 22 1 24 10 23 1 25 11 24 1 26 11 25 1 @MOLECULE FDBF04311 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 N -2.4990 0.0710 -1.0200 N.4 1 UNK 0.2273 2 C -1.8450 1.0770 -1.8920 C.3 1 UNK -0.0288 3 C1 -1.1680 -0.0800 -2.6420 C.3 1 UNK 0.0275 4 C2 -2.3370 -0.9210 -2.1100 C.3 1 UNK -0.0288 5 H -3.4682 0.2838 -0.7838 H 1 UNK 0.2013 6 H1 -2.1540 -0.1168 -0.0787 H 1 UNK 0.2013 7 H2 -1.1685 1.7316 -1.3834 H 1 UNK 0.0816 8 H3 -2.4162 1.8177 -2.4116 H 1 UNK 0.0816 9 H4 -0.2018 -0.3581 -2.2759 H 1 UNK 0.0369 10 H5 -0.9046 -0.0321 -3.6780 H 1 UNK 0.0369 11 H6 -3.1725 -0.9890 -2.7750 H 1 UNK 0.0816 12 H7 -2.2207 -1.9636 -1.8995 H 1 UNK 0.0816 @BOND 1 1 2 1 2 1 4 1 3 2 3 1 4 3 4 1 5 1 5 1 6 1 6 1 7 2 7 1 8 2 8 1 9 3 9 1 10 3 10 1 11 4 11 1 12 4 12 1 @MOLECULE FDBF04312 23 23 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.7280 -1.5810 2.0660 C.3 1 UNK 0.0820 2 O -0.8190 -1.3210 0.9910 O.3 1 UNK -0.4644 3 C1 0.2370 -2.1670 0.9150 C.2 1 UNK 0.3407 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 0.0799 6 C3 2.2160 -0.7980 0.0590 C.ar 1 UNK -0.0443 7 C4 3.1700 -0.6160 -1.1270 C.ar 1 UNK -0.0399 8 C5 2.8840 -1.1700 -2.3260 C.ar 1 UNK 0.0386 9 N 1.7470 -1.9380 -2.4920 N.ar 1 UNK -0.2563 10 C6 0.8700 -2.2700 -1.4730 C.ar 1 UNK 0.0524 11 C7 3.7550 -1.0220 -3.5400 C.3 1 UNK -0.0223 12 C8 -0.2490 -3.1930 -1.8730 C.3 1 UNK -0.0215 13 H -2.5227 -0.8650 2.0421 H 1 UNK 0.0661 14 H1 -1.2084 -1.5062 2.9984 H 1 UNK 0.0661 15 H2 -2.1322 -2.5661 1.9609 H 1 UNK 0.0661 16 H3 2.3348 -0.3141 0.9627 H 1 UNK 0.0627 17 H4 4.0359 -0.0671 -1.0091 H 1 UNK 0.0636 18 H5 3.3158 -1.5499 -4.3606 H 1 UNK 0.0292 19 H6 4.7246 -1.4251 -3.3346 H 1 UNK 0.0292 20 H7 3.8453 0.0145 -3.7900 H 1 UNK 0.0292 21 H8 -0.1622 -3.4289 -2.9131 H 1 UNK 0.0293 22 H9 -1.1885 -2.7134 -1.6932 H 1 UNK 0.0293 23 H10 -0.1921 -4.0930 -1.2972 H 1 UNK 0.0293 @BOND 1 11 8 1 2 9 8 ar 3 9 10 ar 4 8 7 ar 5 12 10 1 6 10 5 ar 7 7 6 ar 8 5 6 ar 9 5 3 1 10 3 2 1 11 3 4 2 12 2 1 1 13 1 13 1 14 1 14 1 15 1 15 1 16 6 16 1 17 7 17 1 18 11 18 1 19 11 19 1 20 11 20 1 21 12 21 1 22 12 22 1 23 12 23 1 @MOLECULE FDBF04313 26 26 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.8560 -0.5630 2.0320 C.3 1 UNK -0.0306 2 C1 -1.7280 -1.5810 2.0660 C.3 1 UNK 0.0900 3 O -0.8190 -1.3210 0.9910 O.3 1 UNK -0.4614 4 C2 0.2370 -2.1670 0.9150 C.2 1 UNK 0.3409 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 0.0800 7 C4 2.2160 -0.7980 0.0590 C.ar 1 UNK -0.0443 8 C5 3.1700 -0.6160 -1.1270 C.ar 1 UNK -0.0399 9 C6 2.8840 -1.1700 -2.3260 C.ar 1 UNK 0.0386 10 N 1.7470 -1.9380 -2.4920 N.ar 1 UNK -0.2563 11 C7 0.8700 -2.2700 -1.4730 C.ar 1 UNK 0.0524 12 C8 3.7550 -1.0220 -3.5400 C.3 1 UNK -0.0223 13 C9 -0.2490 -3.1930 -1.8730 C.3 1 UNK -0.0215 14 H -3.5357 -0.7569 2.8353 H 1 UNK 0.0262 15 H1 -3.3754 -0.6372 1.0995 H 1 UNK 0.0262 16 H2 -2.4510 0.4218 2.1373 H 1 UNK 0.0262 17 H3 -1.2084 -1.5068 2.9984 H 1 UNK 0.0695 18 H4 -2.1327 -2.5659 1.9610 H 1 UNK 0.0695 19 H5 2.3348 -0.3141 0.9627 H 1 UNK 0.0627 20 H6 4.0359 -0.0671 -1.0091 H 1 UNK 0.0636 21 H7 3.3158 -1.5499 -4.3606 H 1 UNK 0.0292 22 H8 4.7246 -1.4251 -3.3346 H 1 UNK 0.0292 23 H9 3.8453 0.0145 -3.7900 H 1 UNK 0.0292 24 H10 -0.1622 -3.4289 -2.9131 H 1 UNK 0.0293 25 H11 -1.1885 -2.7134 -1.6932 H 1 UNK 0.0293 26 H12 -0.1921 -4.0930 -1.2972 H 1 UNK 0.0293 @BOND 1 12 9 1 2 10 9 ar 3 10 11 ar 4 9 8 ar 5 13 11 1 6 11 6 ar 7 8 7 ar 8 6 7 ar 9 6 4 1 10 4 3 1 11 4 5 2 12 3 2 1 13 1 2 1 14 1 14 1 15 1 15 1 16 1 16 1 17 2 17 1 18 2 18 1 19 7 19 1 20 8 20 1 21 12 21 1 22 12 22 1 23 12 23 1 24 13 24 1 25 13 25 1 26 13 26 1 @MOLECULE FDBF04314 20 20 0 0 0 SMALL GASTEIGER @ATOM 1 P 4.6140 0.3100 -0.8130 P.3 1 UNK 0.3318 2 O 4.5900 0.5690 0.7950 O.3 1 UNK -0.3111 3 C 5.8190 0.9380 1.4130 C.3 1 UNK 0.0636 4 C1 6.8900 -0.1530 1.2010 C.3 1 UNK 0.0128 5 C2 7.0660 -0.4230 -0.3080 C.3 1 UNK 0.0636 6 O1 5.8230 -0.7770 -0.9090 O.3 1 UNK -0.3111 7 O2 4.9380 1.5710 -1.5750 O.3 1 UNK -0.3277 8 C3 6.4490 -1.4500 1.9070 C.3 1 UNK -0.0556 9 C4 8.2250 0.3150 1.7960 C.3 1 UNK -0.0556 10 H 5.6575 1.0715 2.4623 H 1 UNK 0.0571 11 H1 6.1652 1.8483 0.9700 H 1 UNK 0.0571 12 H2 7.7611 -1.2254 -0.4417 H 1 UNK 0.0571 13 H3 7.4303 0.4682 -0.7749 H 1 UNK 0.0571 14 H4 4.1992 2.1947 -1.4971 H 1 UNK 0.2192 15 H5 5.5182 -1.7811 1.4959 H 1 UNK 0.0236 16 H6 6.3304 -1.2636 2.9539 H 1 UNK 0.0236 17 H7 7.1922 -2.2058 1.7613 H 1 UNK 0.0236 18 H8 8.5362 1.2157 1.3093 H 1 UNK 0.0236 19 H9 8.9657 -0.4433 1.6504 H 1 UNK 0.0236 20 H10 8.1039 0.4989 2.8431 H 1 UNK 0.0236 @BOND 1 1 2 1 2 1 6 1 3 1 7 1 4 2 3 1 5 3 4 1 6 4 5 1 7 4 8 1 8 4 9 1 9 5 6 1 10 3 10 1 11 3 11 1 12 5 12 1 13 5 13 1 14 7 14 1 15 8 15 1 16 8 16 1 17 8 17 1 18 9 18 1 19 9 19 1 20 9 20 1 @MOLECULE FDBF04315 19 19 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.8190 -1.3210 0.9910 O.co2 1 UNK -0.5446 2 C 0.2370 -2.1670 0.9150 C.2 1 UNK 0.0734 3 O1 0.5020 -3.1080 1.6400 O.co2 1 UNK -0.5446 4 C1 1.0690 -1.7700 -0.2320 C.ar 1 UNK 0.0183 5 C2 2.2160 -0.7980 0.0590 C.ar 1 UNK -0.0495 6 C3 3.1700 -0.6160 -1.1270 C.ar 1 UNK -0.0400 7 C4 2.8840 -1.1700 -2.3260 C.ar 1 UNK 0.0386 8 N 1.7470 -1.9380 -2.4920 N.ar 1 UNK -0.2564 9 C5 0.8700 -2.2700 -1.4730 C.ar 1 UNK 0.0473 10 C6 3.7550 -1.0220 -3.5400 C.3 1 UNK -0.0223 11 C7 -0.2490 -3.1930 -1.8730 C.3 1 UNK -0.0217 12 H 2.3348 -0.3141 0.9627 H 1 UNK 0.0625 13 H1 4.0359 -0.0671 -1.0091 H 1 UNK 0.0636 14 H2 4.6009 -0.4123 -3.2999 H 1 UNK 0.0292 15 H3 3.1950 -0.5611 -4.3267 H 1 UNK 0.0292 16 H4 4.0898 -1.9871 -3.8586 H 1 UNK 0.0292 17 H5 -0.8695 -3.3902 -1.0239 H 1 UNK 0.0293 18 H6 0.1599 -4.1123 -2.2372 H 1 UNK 0.0293 19 H7 -0.8331 -2.7328 -2.6424 H 1 UNK 0.0293 @BOND 1 1 2 ar 2 2 3 ar 3 2 4 1 4 4 5 ar 5 4 9 ar 6 5 6 ar 7 6 7 ar 8 7 8 ar 9 7 10 1 10 8 9 ar 11 9 11 1 12 5 12 1 13 6 13 1 14 10 14 1 15 10 15 1 16 10 16 1 17 11 17 1 18 11 18 1 19 11 19 1 @MOLECULE FDBF04316 21 20 0 0 0 SMALL GASTEIGER @ATOM 1 O 4.4150 0.0470 0.2320 O.3 1 UNK -0.4558 2 C 3.3010 -0.6670 -0.0830 C.2 1 UNK 0.3319 3 O1 3.1810 -1.4800 -0.9850 O.2 1 UNK -0.2456 4 C1 2.2370 -0.2810 0.8720 C.2 1 UNK 0.0154 5 C2 1.0130 -0.8430 0.7850 C.2 1 UNK -0.0919 6 C3 5.5570 -0.1990 -0.5960 C.3 1 UNK 0.1055 7 C4 6.6900 0.6930 -0.0930 C.3 1 UNK -0.0254 8 C5 5.1960 0.1530 -2.0380 C.3 1 UNK -0.0254 9 C6 5.9390 -1.6730 -0.4740 C.3 1 UNK -0.0254 10 H 2.4317 0.4187 1.6051 H 1 UNK 0.0683 11 H1 0.8174 -1.5428 0.0522 H 1 UNK 0.0537 12 H2 0.2726 -0.5729 1.4513 H 1 UNK 0.0537 13 H3 7.5621 0.5337 -0.6921 H 1 UNK 0.0268 14 H4 6.9084 0.4515 0.9262 H 1 UNK 0.0268 15 H5 6.3933 1.7188 -0.1608 H 1 UNK 0.0268 16 H6 6.0402 -0.0255 -2.6708 H 1 UNK 0.0268 17 H7 4.9197 1.1851 -2.0947 H 1 UNK 0.0268 18 H8 4.3753 -0.4541 -2.3586 H 1 UNK 0.0268 19 H9 6.7922 -1.8723 -1.0882 H 1 UNK 0.0268 20 H10 5.1192 -2.2816 -0.7940 H 1 UNK 0.0268 21 H11 6.1732 -1.8975 0.5456 H 1 UNK 0.0268 @BOND 1 8 6 1 2 3 2 2 3 6 9 1 4 6 7 1 5 6 1 1 6 2 1 1 7 2 4 1 8 5 4 2 9 4 10 1 10 5 11 1 11 5 12 1 12 7 13 1 13 7 14 1 14 7 15 1 15 8 16 1 16 8 17 1 17 8 18 1 18 9 19 1 19 9 20 1 20 9 21 1 @MOLECULE FDBF04317 17 17 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.2830 1.6320 0.3840 O.3 1 UNK -0.4795 2 C -0.0710 3.0100 0.3910 C.3 1 UNK 0.0804 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 -0.2206 6 C2 -2.9550 0.3530 -0.1220 C.ar 1 UNK 0.1314 7 N1 -1.9720 1.2580 0.0510 N.ar 1 UNK -0.1982 8 C3 -0.7380 0.7350 0.2020 C.ar 1 UNK 0.2190 9 C4 -0.4690 -0.6190 0.1840 C.ar 1 UNK 0.0368 10 C5 -4.3340 0.8920 -0.2930 C.3 1 UNK -0.0044 11 H 0.8070 3.6031 0.5401 H 1 UNK 0.0660 12 H1 -0.7657 3.1958 1.1833 H 1 UNK 0.0660 13 H2 -0.5206 3.2675 -0.5452 H 1 UNK 0.0660 14 H3 0.4859 -0.9923 0.3017 H 1 UNK 0.0701 15 H4 -5.0205 0.0813 -0.4209 H 1 UNK 0.0308 16 H5 -4.3651 1.5251 -1.1550 H 1 UNK 0.0308 17 H6 -4.6064 1.4566 0.5742 H 1 UNK 0.0308 @BOND 1 10 6 1 2 5 6 ar 3 5 4 ar 4 6 7 ar 5 3 4 1 6 4 9 ar 7 7 8 ar 8 9 8 ar 9 8 1 1 10 1 2 1 11 2 11 1 12 2 12 1 13 2 13 1 14 9 14 1 15 10 15 1 16 10 16 1 17 10 17 1 @MOLECULE FDBF04318 15 15 0 0 0 SMALL GASTEIGER @ATOM 1 N 0.8320 -1.1140 0.3450 N.pl3 1 UNK -0.3545 2 Cl -1.4360 -3.1560 -0.0540 Cl 1 UNK -0.0600 3 C -1.5630 -1.4400 -0.0020 C.ar 1 UNK 0.1532 4 N1 -2.8240 -0.9870 -0.1590 N.ar 1 UNK -0.2190 5 C1 -2.9550 0.3530 -0.1220 C.ar 1 UNK 0.1277 6 N2 -1.9720 1.2580 0.0510 N.ar 1 UNK -0.2387 7 C2 -0.7380 0.7350 0.2020 C.ar 1 UNK 0.0532 8 C3 -0.4690 -0.6190 0.1840 C.ar 1 UNK 0.0803 9 C4 -4.3340 0.8920 -0.2930 C.3 1 UNK -0.0046 10 H 0.9949 -2.0848 0.3279 H 1 UNK 0.1424 11 H1 1.5831 -0.4910 0.4752 H 1 UNK 0.1424 12 H2 0.0516 1.3852 0.3391 H 1 UNK 0.0850 13 H3 -5.0205 0.0813 -0.4209 H 1 UNK 0.0308 14 H4 -4.3651 1.5251 -1.1550 H 1 UNK 0.0308 15 H5 -4.6064 1.4566 0.5742 H 1 UNK 0.0308 @BOND 1 9 5 1 2 4 5 ar 3 4 3 ar 4 5 6 ar 5 2 3 1 6 3 8 ar 7 6 7 ar 8 8 7 ar 9 8 1 1 10 1 10 1 11 1 11 1 12 7 12 1 13 9 13 1 14 9 14 1 15 9 15 1 @MOLECULE FDBF04319 13 13 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 0.1327 3 N -2.8240 -0.9870 -0.1590 N.ar 1 UNK -0.2209 4 C1 -2.9550 0.3530 -0.1220 C.ar 1 UNK 0.1276 5 N1 -1.9720 1.2580 0.0510 N.ar 1 UNK -0.2405 6 C2 -0.7380 0.7350 0.2020 C.ar 1 UNK 0.0325 7 C3 -0.4690 -0.6190 0.1840 C.ar 1 UNK -0.0066 8 C4 -4.3340 0.8920 -0.2930 C.3 1 UNK -0.0046 9 H 0.0516 1.3852 0.3391 H 1 UNK 0.0831 10 H1 0.4859 -0.9923 0.3017 H 1 UNK 0.0663 11 H2 -5.0205 0.0813 -0.4209 H 1 UNK 0.0308 12 H3 -4.3651 1.5251 -1.1550 H 1 UNK 0.0308 13 H4 -4.6064 1.4566 0.5742 H 1 UNK 0.0308 @BOND 1 1 2 1 2 2 3 ar 3 2 7 ar 4 3 4 ar 5 4 5 ar 6 4 8 1 7 5 6 ar 8 6 7 ar 9 6 9 1 10 7 10 1 11 8 11 1 12 8 12 1 13 8 13 1 @MOLECULE FDBF04320 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 N -0.8340 -1.3570 0.0180 N.ar 1 UNK -0.1577 2 N1 0.5160 -1.1940 -0.0060 N.ar 1 UNK -0.1577 3 C 1.0270 0.0560 0.0040 C.ar 1 UNK 0.0500 4 C1 0.2390 1.1890 0.0400 C.ar 1 UNK -0.0404 5 C2 -1.1340 1.0220 0.0640 C.ar 1 UNK -0.0404 6 C3 -1.6290 -0.2670 0.0530 C.ar 1 UNK 0.0500 7 H 2.0526 0.1694 -0.0162 H 1 UNK 0.0848 8 H1 0.6609 2.1308 0.0487 H 1 UNK 0.0634 9 H2 -1.7686 1.8354 0.0893 H 1 UNK 0.0634 10 H3 -2.6518 -0.4028 0.0724 H 1 UNK 0.0848 @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 3 7 1 8 4 8 1 9 5 9 1 10 6 10 1 @MOLECULE FDBF04322 24 25 0 0 0 SMALL GASTEIGER @ATOM 1 O -2.6920 -0.7030 0.5200 O.3 1 UNK -0.4484 2 C -2.6490 0.7310 0.5330 C.3 1 UNK 0.1102 3 C1 -1.1840 1.0610 0.7280 C.3 1 UNK 0.0572 4 N -0.5180 -0.1400 0.3000 N.am 1 UNK -0.2341 5 C2 -1.4330 -1.1880 0.2450 C.2 1 UNK 0.4073 6 O1 -1.2430 -2.3760 0.0260 O.2 1 UNK -0.2259 7 C3 0.8890 -0.2070 0.0840 C.ar 1 UNK 0.0398 8 C4 1.6720 0.9480 0.1780 C.ar 1 UNK -0.0372 9 C5 3.0490 0.8820 -0.0330 C.ar 1 UNK -0.0487 10 C6 3.6500 -0.3390 -0.3400 C.ar 1 UNK -0.0587 11 C7 2.8730 -1.4940 -0.4340 C.ar 1 UNK -0.0598 12 C8 1.4960 -1.4280 -0.2230 C.ar 1 UNK -0.0401 13 C9 3.8790 2.1170 0.0680 C.3 1 UNK -0.0397 14 H -3.2355 1.1203 1.3388 H 1 UNK 0.0714 15 H1 -3.0484 1.1596 -0.3624 H 1 UNK 0.0714 16 H2 -0.8950 1.8961 0.1247 H 1 UNK 0.0503 17 H3 -0.9460 1.3377 1.7338 H 1 UNK 0.0503 18 H4 1.2293 1.8523 0.4043 H 1 UNK 0.0639 19 H5 4.6687 -0.3879 -0.4975 H 1 UNK 0.0620 20 H6 3.3174 -2.3976 -0.6598 H 1 UNK 0.0618 21 H7 0.9233 -2.2836 -0.2938 H 1 UNK 0.0636 22 H8 4.9035 1.8749 -0.1235 H 1 UNK 0.0278 23 H9 3.7876 2.5287 1.0514 H 1 UNK 0.0278 24 H10 3.5413 2.8335 -0.6514 H 1 UNK 0.0278 @BOND 1 11 10 ar 2 11 12 ar 3 10 9 ar 4 12 7 ar 5 9 13 1 6 9 8 ar 7 6 5 2 8 7 8 ar 9 7 4 1 10 5 4 am 11 5 1 1 12 4 3 1 13 1 2 1 14 2 3 1 15 2 14 1 16 2 15 1 17 3 16 1 18 3 17 1 19 8 18 1 20 10 19 1 21 11 20 1 22 12 21 1 23 13 22 1 24 13 23 1 25 13 24 1 @MOLECULE FDBF04323 15 15 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.2110 1.2520 -0.7830 C.3 1 UNK 0.0827 2 O -4.5760 0.8830 -0.8710 O.3 1 UNK -0.3913 3 O1 -2.6920 -0.7030 0.5200 O.3 1 UNK -0.4432 4 C1 -2.6490 0.7310 0.5330 C.3 1 UNK 0.1430 5 C2 -1.1840 1.0610 0.7280 C.3 1 UNK 0.0541 6 N -0.5180 -0.1400 0.3000 N.am 1 UNK -0.2775 7 C3 -1.4330 -1.1880 0.2450 C.2 1 UNK 0.4008 8 O2 -1.2430 -2.3760 0.0260 O.2 1 UNK -0.2265 9 H -3.1232 2.3179 -0.8153 H 1 UNK 0.0594 10 H1 -2.6663 0.8336 -1.6035 H 1 UNK 0.0594 11 H2 -5.0631 1.2656 -0.1245 H 1 UNK 0.2096 12 H3 -3.2369 1.1855 1.3029 H 1 UNK 0.0774 13 H4 -0.8950 1.8961 0.1247 H 1 UNK 0.0500 14 H5 -0.9460 1.3377 1.7338 H 1 UNK 0.0500 15 H6 0.4389 -0.2102 0.0796 H 1 UNK 0.1521 @BOND 1 2 1 1 2 1 4 1 3 8 7 2 4 7 6 am 5 7 3 1 6 6 5 1 7 3 4 1 8 4 5 1 9 1 9 1 10 1 10 1 11 2 11 1 12 4 12 1 13 5 13 1 14 5 14 1 15 6 15 1 @MOLECULE FDBF04324 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 Cl 2.7970 -0.8660 0.0000 Cl 1 UNK -0.0783 2 C 1.1080 -0.5200 0.0000 C.ar 1 UNK 0.0984 3 C1 0.6410 0.8530 0.0000 C.ar 1 UNK 0.1416 4 C2 -0.6690 1.1370 -0.0000 C.ar 1 UNK 0.0457 5 C3 -1.6660 0.0270 0.0000 C.ar 1 UNK 0.2523 6 O -2.8690 0.2740 0.0000 O.2 1 UNK -0.2678 7 N -1.1350 -1.2520 0.0000 N.ar 1 UNK -0.3275 8 C4 0.2120 -1.5160 0.0000 C.ar 1 UNK 0.0268 9 O1 1.5810 1.8630 0.0000 O.3 1 UNK -0.5051 10 H -0.9865 2.1189 -0.0000 H 1 UNK 0.0709 11 H1 -1.7582 -2.0142 0.0000 H 1 UNK 0.1684 12 H2 0.5389 -2.4949 0.0000 H 1 UNK 0.0824 13 H3 2.4942 1.6531 0.0000 H 1 UNK 0.2922 @BOND 1 1 2 1 2 2 3 ar 3 2 8 ar 4 3 9 1 5 3 4 ar 6 4 5 ar 7 5 6 2 8 5 7 ar 9 7 8 ar 10 4 10 1 11 7 11 1 12 8 12 1 13 9 13 1 @MOLECULE FDBF04325 18 18 0 0 0 SMALL GASTEIGER @ATOM 1 N -3.1750 0.2160 0.2290 N.ar 1 UNK -0.3348 2 C -4.0880 -0.6100 -0.3390 C.ar 1 UNK 0.1065 3 N1 -5.1680 -0.7060 0.4050 N.ar 1 UNK -0.2409 4 C1 -4.9190 0.0980 1.4890 C.ar 1 UNK 0.0457 5 C2 -3.6780 0.6830 1.3980 C.ar 1 UNK 0.0242 6 C3 -3.8580 -1.2940 -1.6280 C.3 1 UNK -0.0063 7 C4 -0.7740 -0.4210 0.1660 C.3 1 UNK -0.0471 8 C5 -1.8610 0.5580 -0.3150 C.3 1 UNK 0.0215 9 H -5.5772 0.2444 2.2703 H 1 UNK 0.0845 10 H1 -3.2315 1.3298 2.0668 H 1 UNK 0.0825 11 H2 -2.8925 -1.0288 -2.0052 H 1 UNK 0.0307 12 H3 -4.6092 -0.9956 -2.3291 H 1 UNK 0.0307 13 H4 -3.9058 -2.3531 -1.4833 H 1 UNK 0.0307 14 H5 0.1700 -0.1391 -0.2515 H 1 UNK 0.0247 15 H6 -1.0220 -1.4127 -0.1502 H 1 UNK 0.0247 16 H7 -0.7147 -0.3915 1.2339 H 1 UNK 0.0247 17 H8 -1.9088 0.5257 -1.3834 H 1 UNK 0.0489 18 H9 -1.6027 1.5383 0.0274 H 1 UNK 0.0489 @BOND 1 6 2 1 2 2 1 ar 3 2 3 ar 4 8 7 1 5 8 1 1 6 1 5 ar 7 3 4 ar 8 5 4 ar 9 4 9 1 10 5 10 1 11 6 11 1 12 6 12 1 13 6 13 1 14 7 14 1 15 7 15 1 16 7 16 1 17 8 17 1 18 8 18 1 @MOLECULE FDBF04326 21 21 0 0 0 SMALL GASTEIGER @ATOM 1 N -3.1750 0.2160 0.2290 N.ar 1 UNK -0.3345 2 C -4.0880 -0.6100 -0.3390 C.ar 1 UNK 0.1065 3 N1 -5.1680 -0.7060 0.4050 N.ar 1 UNK -0.2409 4 C1 -4.9190 0.0980 1.4890 C.ar 1 UNK 0.0457 5 C2 -3.6780 0.6830 1.3980 C.ar 1 UNK 0.0242 6 C3 -3.8580 -1.2940 -1.6280 C.3 1 UNK -0.0063 7 C4 -0.7740 -0.4210 0.1660 C.3 1 UNK -0.0378 8 C5 0.6800 -0.1320 -0.3830 C.3 1 UNK -0.0637 9 C6 -1.8610 0.5580 -0.3150 C.3 1 UNK 0.0241 10 H -5.5772 0.2444 2.2703 H 1 UNK 0.0845 11 H1 -3.2315 1.3298 2.0668 H 1 UNK 0.0825 12 H2 -2.8925 -1.0288 -2.0052 H 1 UNK 0.0307 13 H3 -4.6092 -0.9956 -2.3291 H 1 UNK 0.0307 14 H4 -3.9058 -2.3531 -1.4833 H 1 UNK 0.0307 15 H5 -0.7392 -0.3786 1.2346 H 1 UNK 0.0280 16 H6 -1.0500 -1.3825 -0.2139 H 1 UNK 0.0280 17 H7 1.0102 0.8235 -0.0325 H 1 UNK 0.0230 18 H8 0.6641 -0.1335 -1.4529 H 1 UNK 0.0230 19 H9 1.3499 -0.8904 -0.0352 H 1 UNK 0.0230 20 H10 -1.9088 0.5257 -1.3834 H 1 UNK 0.0492 21 H11 -1.6027 1.5383 0.0274 H 1 UNK 0.0492 @BOND 1 6 2 1 2 8 7 1 3 2 1 ar 4 2 3 ar 5 9 7 1 6 9 1 1 7 1 5 ar 8 3 4 ar 9 5 4 ar 10 4 10 1 11 5 11 1 12 6 12 1 13 6 13 1 14 6 14 1 15 7 15 1 16 7 16 1 17 8 17 1 18 8 18 1 19 8 19 1 20 9 20 1 21 9 21 1 @MOLECULE FDBF04327 25 26 0 0 0 SMALL GASTEIGER @ATOM 1 O 5.2090 -0.6820 0.0180 O.3 1 UNK -0.5068 2 C 1.3840 0.8010 0.6480 C.ar 1 UNK -0.0414 3 C1 2.0730 0.1830 1.6910 C.ar 1 UNK -0.0548 4 C2 3.3580 -0.3150 1.4790 C.ar 1 UNK -0.0199 5 C3 3.9550 -0.1960 0.2240 C.ar 1 UNK 0.1169 6 C4 3.2660 0.4220 -0.8200 C.ar 1 UNK -0.0199 7 C5 1.9800 0.9210 -0.6080 C.ar 1 UNK -0.0548 8 C6 0.0100 1.3350 0.8740 C.3 1 UNK 0.0148 9 N -0.9390 2.5000 -1.0240 N.ar 1 UNK -0.2596 10 C7 -0.3220 2.6550 0.1430 C.ar 1 UNK 0.0456 11 C8 0.0420 3.8160 0.7510 C.ar 1 UNK -0.0401 12 C9 -0.2710 4.9860 0.0670 C.ar 1 UNK -0.0586 13 C10 -0.9170 4.9140 -1.1620 C.ar 1 UNK -0.0436 14 C11 -1.2260 3.6580 -1.6600 C.ar 1 UNK 0.0279 15 H 5.6098 -0.6019 -0.8251 H 1 UNK 0.2921 16 H1 1.6319 0.0942 2.6197 H 1 UNK 0.0622 17 H2 3.8678 -0.7720 2.2512 H 1 UNK 0.0654 18 H3 3.7072 0.5101 -1.7488 H 1 UNK 0.0654 19 H4 1.4701 1.3785 -1.3798 H 1 UNK 0.0622 20 H5 -0.6891 0.5934 0.5481 H 1 UNK 0.0377 21 H6 -0.0497 1.5563 1.9192 H 1 UNK 0.0377 22 H7 0.5215 3.8281 1.6648 H 1 UNK 0.0636 23 H8 -0.0248 5.9036 0.4700 H 1 UNK 0.0619 24 H9 -1.1589 5.7689 -1.6870 H 1 UNK 0.0633 25 H10 -1.7047 3.6034 -2.5726 H 1 UNK 0.0829 @BOND 1 14 13 ar 2 14 9 ar 3 13 12 ar 4 9 10 ar 5 6 7 ar 6 6 5 ar 7 7 2 ar 8 1 5 1 9 12 11 ar 10 10 11 ar 11 10 8 1 12 5 4 ar 13 2 8 1 14 2 3 ar 15 4 3 ar 16 1 15 1 17 3 16 1 18 4 17 1 19 6 18 1 20 7 19 1 21 8 20 1 22 8 21 1 23 11 22 1 24 12 23 1 25 13 24 1 26 14 25 1 @MOLECULE FDBF04328 27 28 0 0 0 SMALL GASTEIGER @ATOM 1 O -4.1610 -2.4460 0.4940 O.3 1 UNK -0.5068 2 O1 5.2090 -0.6820 0.0180 O.3 1 UNK -0.5068 3 C -1.1330 0.2990 0.7690 C.ar 1 UNK -0.0428 4 C1 -2.2080 0.4420 1.6040 C.ar 1 UNK -0.0548 5 C2 -3.2390 -0.4930 1.5100 C.ar 1 UNK -0.0199 6 C3 -3.1550 -1.5340 0.5850 C.ar 1 UNK 0.1169 7 C4 -2.0390 -1.6400 -0.2460 C.ar 1 UNK -0.0199 8 C5 -1.0080 -0.7050 -0.1520 C.ar 1 UNK -0.0548 9 C6 1.3840 0.8010 0.6480 C.ar 1 UNK -0.0428 10 C7 2.0730 0.1830 1.6910 C.ar 1 UNK -0.0548 11 C8 3.3580 -0.3150 1.4790 C.ar 1 UNK -0.0199 12 C9 3.9550 -0.1960 0.2240 C.ar 1 UNK 0.1169 13 C10 3.2660 0.4220 -0.8200 C.ar 1 UNK -0.0199 14 C11 1.9800 0.9210 -0.6080 C.ar 1 UNK -0.0548 15 C12 0.0100 1.3350 0.8740 C.3 1 UNK -0.0024 16 H -4.1047 -3.1452 -0.1272 H 1 UNK 0.2921 17 H1 5.6098 -0.6019 -0.8251 H 1 UNK 0.2921 18 H2 -2.2544 1.2181 2.2826 H 1 UNK 0.0622 19 H3 -4.0641 -0.4146 2.1249 H 1 UNK 0.0654 20 H4 -1.9764 -2.4101 -0.9301 H 1 UNK 0.0654 21 H5 -0.1758 -0.7687 -0.7590 H 1 UNK 0.0622 22 H6 1.6319 0.0942 2.6197 H 1 UNK 0.0622 23 H7 3.8678 -0.7720 2.2512 H 1 UNK 0.0654 24 H8 3.7072 0.5101 -1.7488 H 1 UNK 0.0654 25 H9 1.4701 1.3785 -1.3798 H 1 UNK 0.0622 26 H10 -0.1702 2.0993 0.1472 H 1 UNK 0.0361 27 H11 -0.0054 1.6877 1.8841 H 1 UNK 0.0361 @BOND 1 13 14 ar 2 13 12 ar 3 14 9 ar 4 7 8 ar 5 7 6 ar 6 8 3 ar 7 2 12 1 8 12 11 ar 9 1 6 1 10 6 5 ar 11 9 15 1 12 9 10 ar 13 3 15 1 14 3 4 ar 15 11 10 ar 16 5 4 ar 17 1 16 1 18 2 17 1 19 4 18 1 20 5 19 1 21 7 20 1 22 8 21 1 23 10 22 1 24 11 23 1 25 13 24 1 26 14 25 1 27 15 26 1 28 15 27 1 @MOLECULE FDBF04329 18 18 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.3080 1.9440 -0.9220 C.ar 1 UNK -0.0609 2 C1 -1.6840 1.7700 -0.9670 C.ar 1 UNK -0.0494 3 C2 -2.5210 2.8190 -0.5870 C.ar 1 UNK 0.0389 4 C3 -1.9740 4.0300 -0.1640 C.ar 1 UNK 0.1289 5 C4 -0.5890 4.1930 -0.1230 C.ar 1 UNK -0.0193 6 C5 0.2480 3.1450 -0.5040 C.ar 1 UNK -0.0583 7 O -4.3240 1.3330 -0.4250 O.co2 1 UNK -0.5445 8 C6 -3.9640 2.6280 -0.6370 C.2 1 UNK 0.0752 9 O1 -4.7950 3.5170 -0.8460 O.co2 1 UNK -0.5445 10 O2 -2.7760 5.0670 0.2100 O.3 1 UNK -0.4945 11 C7 -3.1440 5.1360 1.5860 C.3 1 UNK 0.0788 12 H 0.3116 1.1683 -1.2037 H 1 UNK 0.0618 13 H1 -2.0848 0.8717 -1.2791 H 1 UNK 0.0625 14 H2 -0.1840 5.0893 0.1894 H 1 UNK 0.0654 15 H3 1.2730 3.2614 -0.4754 H 1 UNK 0.0619 16 H4 -3.7695 5.9894 1.7456 H 1 UNK 0.0660 17 H5 -2.2629 5.2222 2.1870 H 1 UNK 0.0660 18 H6 -3.6757 4.2482 1.8579 H 1 UNK 0.0660 @BOND 1 2 1 ar 2 2 3 ar 3 1 6 ar 4 9 8 ar 5 8 3 1 6 8 7 ar 7 3 4 ar 8 6 5 ar 9 4 5 ar 10 4 10 1 11 10 11 1 12 1 12 1 13 2 13 1 14 5 14 1 15 6 15 1 16 11 16 1 17 11 17 1 18 11 18 1 @MOLECULE FDBF04330 17 17 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.5970 0.8120 -1.3330 C.3 1 UNK -0.0397 2 C1 -0.3080 1.9440 -0.9220 C.ar 1 UNK -0.0498 3 C2 -1.6840 1.7700 -0.9670 C.ar 1 UNK -0.0500 4 C3 -2.5210 2.8190 -0.5870 C.ar 1 UNK -0.0024 5 C4 -1.9740 4.0300 -0.1640 C.ar 1 UNK -0.0529 6 C5 -0.5890 4.1930 -0.1230 C.ar 1 UNK -0.0609 7 C6 0.2480 3.1450 -0.5040 C.ar 1 UNK -0.0588 8 O -4.3240 1.3330 -0.4250 O.co2 1 UNK -0.5446 9 C7 -3.9640 2.6280 -0.6370 C.2 1 UNK 0.0717 10 O1 -4.7950 3.5170 -0.8460 O.co2 1 UNK -0.5446 11 H 0.0049 -0.0304 -1.6238 H 1 UNK 0.0278 12 H1 1.2243 0.5400 -0.5099 H 1 UNK 0.0278 13 H2 1.2047 1.1224 -2.1572 H 1 UNK 0.0278 14 H3 -2.0848 0.8717 -1.2791 H 1 UNK 0.0627 15 H4 -2.5935 4.8054 0.1186 H 1 UNK 0.0624 16 H5 -0.1840 5.0893 0.1894 H 1 UNK 0.0618 17 H6 1.2730 3.2614 -0.4754 H 1 UNK 0.0620 @BOND 1 1 2 1 2 3 2 ar 3 3 4 ar 4 2 7 ar 5 10 9 ar 6 9 4 1 7 9 8 ar 8 4 5 ar 9 7 6 ar 10 5 6 ar 11 1 11 1 12 1 12 1 13 1 13 1 14 3 14 1 15 5 15 1 16 6 16 1 17 7 17 1 @MOLECULE FDBF04331 22 22 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.3560 -2.7640 -0.4830 C.ar 1 UNK -0.0559 2 C1 -2.5140 -2.5550 0.8790 C.ar 1 UNK -0.0495 3 C2 -3.7610 -2.1730 1.3740 C.ar 1 UNK -0.0467 4 C3 -4.8360 -2.0050 0.5010 C.ar 1 UNK 0.0370 5 C4 -4.6640 -2.2190 -0.8670 C.ar 1 UNK -0.0467 6 C5 -3.4160 -2.6000 -1.3610 C.ar 1 UNK -0.0495 7 C6 -1.3790 -2.7270 1.8350 C.3 1 UNK -0.0397 8 C7 -3.2580 -2.8240 -2.8300 C.3 1 UNK -0.0397 9 O -6.3140 -1.3900 2.2280 O.2 1 UNK -0.2704 10 C8 -6.1360 -1.6050 1.0160 C.2 1 UNK 0.2415 11 N -7.1750 -1.4510 0.1030 N.am 1 UNK -0.3253 12 H -1.4334 -3.0465 -0.8490 H 1 UNK 0.0623 13 H1 -3.8882 -2.0147 2.3858 H 1 UNK 0.0628 14 H2 -5.4593 -2.0956 -1.5130 H 1 UNK 0.0628 15 H3 -0.5012 -3.0195 1.2976 H 1 UNK 0.0278 16 H4 -1.6271 -3.4824 2.5510 H 1 UNK 0.0278 17 H5 -1.1957 -1.8023 2.3411 H 1 UNK 0.0278 18 H6 -4.1917 -2.6443 -3.3207 H 1 UNK 0.0278 19 H7 -2.9513 -3.8339 -3.0058 H 1 UNK 0.0278 20 H8 -2.5179 -2.1542 -3.2153 H 1 UNK 0.0278 21 H9 -7.0196 -1.6247 -0.8535 H 1 UNK 0.1453 22 H10 -8.0654 -1.1684 0.4136 H 1 UNK 0.1453 @BOND 1 8 6 1 2 6 5 ar 3 6 1 ar 4 5 4 ar 5 1 2 ar 6 11 10 am 7 4 10 1 8 4 3 ar 9 2 3 ar 10 2 7 1 11 10 9 2 12 1 12 1 13 3 13 1 14 5 14 1 15 7 15 1 16 7 16 1 17 7 17 1 18 8 18 1 19 8 19 1 20 8 20 1 21 11 21 1 22 11 22 1 @MOLECULE FDBF04332 19 19 0 0 0 SMALL GASTEIGER @ATOM 1 N 4.0410 0.4250 0.3450 N.ar 1 UNK -0.3468 2 C 3.0000 -0.0150 1.0780 C.ar 1 UNK 0.1272 3 N1 3.2850 -0.9700 1.9000 N.ar 1 UNK -0.2389 4 C1 4.6260 -1.1760 1.6930 C.ar 1 UNK 0.0456 5 C2 5.1170 -0.3230 0.7330 C.ar 1 UNK 0.0213 6 C3 1.6310 0.6070 0.8980 C.3 1 UNK 0.0779 7 C4 0.7910 0.5630 2.1700 C.3 1 UNK -0.0396 8 O 0.9030 -2.1500 0.7660 O.2 1 UNK -0.2795 9 C5 0.6210 -1.4100 -0.1820 C.2 1 UNK 0.2005 10 N2 0.9380 -0.0480 -0.2040 N.am 1 UNK -0.3083 11 H 4.0291 1.1396 -0.3321 H 1 UNK 0.1665 12 H1 5.1920 -1.8795 2.1928 H 1 UNK 0.0845 13 H2 6.0856 -0.2611 0.3823 H 1 UNK 0.0823 14 H3 1.7735 1.6424 0.6688 H 1 UNK 0.0576 15 H4 0.6166 -0.4557 2.4472 H 1 UNK 0.0252 16 H5 -0.1454 1.0506 1.9961 H 1 UNK 0.0252 17 H6 1.3124 1.0631 2.9592 H 1 UNK 0.0252 18 H7 0.1295 -1.8149 -0.9941 H 1 UNK 0.1251 19 H8 0.6843 0.4865 -0.9909 H 1 UNK 0.1491 @BOND 1 10 9 am 2 10 6 1 3 9 8 2 4 1 5 ar 5 1 2 ar 6 5 4 ar 7 6 2 1 8 6 7 1 9 2 3 ar 10 4 3 ar 11 1 11 1 12 4 12 1 13 5 13 1 14 6 14 1 15 7 15 1 16 7 16 1 17 7 17 1 18 9 18 1 19 10 19 1 @MOLECULE FDBF04333 27 27 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.0050 -3.1800 -1.0190 C.3 1 UNK 0.0131 2 C1 -2.3560 -2.7640 -0.4830 C.ar 1 UNK -0.0365 3 C2 -2.5140 -2.5550 0.8790 C.ar 1 UNK -0.0468 4 C3 -3.7610 -2.1730 1.3740 C.ar 1 UNK -0.0586 5 C4 -4.8360 -2.0050 0.5010 C.ar 1 UNK -0.0612 6 C5 -4.6640 -2.2190 -0.8670 C.ar 1 UNK -0.0586 7 C6 -3.4160 -2.6000 -1.3610 C.ar 1 UNK -0.0468 8 C7 -1.3790 -2.7270 1.8350 C.3 1 UNK -0.0394 9 C8 -3.2580 -2.8240 -2.8300 C.3 1 UNK -0.0394 10 N 0.9120 -2.4210 -2.3290 N.4 1 UNK 0.2188 11 C9 -0.1240 -1.9750 -1.3970 C.3 1 UNK -0.0313 12 H -0.4999 -3.7526 -0.2694 H 1 UNK 0.0365 13 H1 -1.1701 -3.7533 -1.9072 H 1 UNK 0.0365 14 H2 -3.8882 -2.0147 2.3858 H 1 UNK 0.0620 15 H3 -5.7586 -1.7224 0.8670 H 1 UNK 0.0618 16 H4 -5.4593 -2.0956 -1.5130 H 1 UNK 0.0620 17 H5 -0.5012 -3.0195 1.2976 H 1 UNK 0.0278 18 H6 -1.6271 -3.4824 2.5510 H 1 UNK 0.0278 19 H7 -1.1957 -1.8023 2.3411 H 1 UNK 0.0278 20 H8 -4.1917 -2.6443 -3.3207 H 1 UNK 0.0278 21 H9 -2.9513 -3.8339 -3.0058 H 1 UNK 0.0278 22 H10 -2.5179 -2.1542 -3.2153 H 1 UNK 0.0278 23 H11 1.5018 -1.6295 -2.5860 H 1 UNK 0.1994 24 H12 0.4737 -2.8045 -3.1664 H 1 UNK 0.1994 25 H13 1.4827 -3.1400 -1.8843 H 1 UNK 0.1994 26 H14 -0.7254 -1.2218 -1.8616 H 1 UNK 0.0816 27 H15 0.3296 -1.5669 -0.5180 H 1 UNK 0.0816 @BOND 1 9 7 1 2 10 11 1 3 11 1 1 4 7 6 ar 5 7 2 ar 6 1 2 1 7 6 5 ar 8 2 3 ar 9 5 4 ar 10 3 4 ar 11 3 8 1 12 1 12 1 13 1 13 1 14 4 14 1 15 5 15 1 16 6 16 1 17 8 17 1 18 8 18 1 19 8 19 1 20 9 20 1 21 9 21 1 22 9 22 1 23 10 23 1 24 10 24 1 25 10 25 1 26 11 26 1 27 11 27 1 @MOLECULE FDBF04334 25 25 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.0050 -3.1800 -1.0190 C.3 1 UNK -0.0392 2 C1 -2.3560 -2.7640 -0.4830 C.ar 1 UNK -0.0446 3 C2 -2.5140 -2.5550 0.8790 C.ar 1 UNK -0.0466 4 C3 -3.7610 -2.1730 1.3740 C.ar 1 UNK -0.0465 5 C4 -4.8360 -2.0050 0.5010 C.ar 1 UNK 0.0370 6 C5 -4.6640 -2.2190 -0.8670 C.ar 1 UNK -0.0465 7 C6 -3.4160 -2.6000 -1.3610 C.ar 1 UNK -0.0466 8 C7 -1.3790 -2.7270 1.8350 C.3 1 UNK -0.0394 9 C8 -3.2580 -2.8240 -2.8300 C.3 1 UNK -0.0394 10 O -6.3140 -1.3900 2.2280 O.2 1 UNK -0.2704 11 C9 -6.1360 -1.6050 1.0160 C.2 1 UNK 0.2415 12 N -7.1750 -1.4510 0.1030 N.am 1 UNK -0.3253 13 H -1.0630 -3.2961 -2.0811 H 1 UNK 0.0278 14 H1 -0.7154 -4.1090 -0.5740 H 1 UNK 0.0278 15 H2 -0.2804 -2.4294 -0.7813 H 1 UNK 0.0278 16 H3 -3.8882 -2.0147 2.3858 H 1 UNK 0.0628 17 H4 -5.4593 -2.0956 -1.5130 H 1 UNK 0.0628 18 H5 -0.5012 -3.0195 1.2976 H 1 UNK 0.0278 19 H6 -1.6271 -3.4824 2.5510 H 1 UNK 0.0278 20 H7 -1.1957 -1.8023 2.3411 H 1 UNK 0.0278 21 H8 -4.1917 -2.6443 -3.3207 H 1 UNK 0.0278 22 H9 -2.9513 -3.8339 -3.0058 H 1 UNK 0.0278 23 H10 -2.5179 -2.1542 -3.2153 H 1 UNK 0.0278 24 H11 -7.0196 -1.6247 -0.8535 H 1 UNK 0.1453 25 H12 -8.0654 -1.1684 0.4136 H 1 UNK 0.1453 @BOND 1 9 7 1 2 7 6 ar 3 7 2 ar 4 1 2 1 5 6 5 ar 6 2 3 ar 7 12 11 am 8 5 11 1 9 5 4 ar 10 3 4 ar 11 3 8 1 12 11 10 2 13 1 13 1 14 1 14 1 15 1 15 1 16 4 16 1 17 6 17 1 18 8 18 1 19 8 19 1 20 8 20 1 21 9 21 1 22 9 22 1 23 9 23 1 24 12 24 1 25 12 25 1 @MOLECULE FDBF04335 21 21 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.5970 0.8120 -1.3330 C.3 1 UNK -0.0397 2 C1 -0.3080 1.9440 -0.9220 C.ar 1 UNK -0.0496 3 C2 -1.6840 1.7700 -0.9670 C.ar 1 UNK -0.0465 4 C3 -2.5210 2.8190 -0.5870 C.ar 1 UNK 0.0392 5 C4 -1.9740 4.0300 -0.1640 C.ar 1 UNK 0.1289 6 C5 -0.5890 4.1930 -0.1230 C.ar 1 UNK -0.0191 7 C6 0.2480 3.1450 -0.5040 C.ar 1 UNK -0.0553 8 O -4.3240 1.3330 -0.4250 O.co2 1 UNK -0.5445 9 C7 -3.9640 2.6280 -0.6370 C.2 1 UNK 0.0752 10 O1 -4.7950 3.5170 -0.8460 O.co2 1 UNK -0.5445 11 O2 -2.7760 5.0670 0.2100 O.3 1 UNK -0.4945 12 C8 -3.1440 5.1360 1.5860 C.3 1 UNK 0.0788 13 H 0.0049 -0.0304 -1.6238 H 1 UNK 0.0278 14 H1 1.2243 0.5400 -0.5099 H 1 UNK 0.0278 15 H2 1.2047 1.1224 -2.1572 H 1 UNK 0.0278 16 H3 -2.0848 0.8717 -1.2791 H 1 UNK 0.0628 17 H4 -0.1840 5.0893 0.1894 H 1 UNK 0.0654 18 H5 1.2730 3.2614 -0.4754 H 1 UNK 0.0621 19 H6 -3.7695 5.9894 1.7456 H 1 UNK 0.0660 20 H7 -2.2629 5.2222 2.1870 H 1 UNK 0.0660 21 H8 -3.6757 4.2482 1.8579 H 1 UNK 0.0660 @BOND 1 1 2 1 2 3 2 ar 3 3 4 ar 4 2 7 ar 5 10 9 ar 6 9 4 1 7 9 8 ar 8 4 5 ar 9 7 6 ar 10 5 6 ar 11 5 11 1 12 11 12 1 13 1 13 1 14 1 14 1 15 1 15 1 16 3 16 1 17 6 17 1 18 7 18 1 19 12 19 1 20 12 20 1 21 12 21 1 @MOLECULE FDBF04336 22 22 0 0 0 SMALL GASTEIGER @ATOM 1 N 4.0410 0.4250 0.3450 N.ar 1 UNK -0.3468 2 C 3.0000 -0.0150 1.0780 C.ar 1 UNK 0.1274 3 N1 3.2850 -0.9700 1.9000 N.ar 1 UNK -0.2389 4 C1 4.6260 -1.1760 1.6930 C.ar 1 UNK 0.0456 5 C2 5.1170 -0.3230 0.7330 C.ar 1 UNK 0.0213 6 C3 1.6310 0.6070 0.8980 C.3 1 UNK 0.0804 7 C4 0.7910 0.5630 2.1700 C.3 1 UNK -0.0394 8 C5 0.5970 0.8120 -1.3330 C.3 1 UNK 0.0036 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 0.2028 11 N2 0.9380 -0.0480 -0.2040 N.am 1 UNK -0.2973 12 H 4.0291 1.1396 -0.3321 H 1 UNK 0.1665 13 H1 5.1920 -1.8795 2.1928 H 1 UNK 0.0845 14 H2 6.0856 -0.2611 0.3823 H 1 UNK 0.0823 15 H3 1.7735 1.6424 0.6688 H 1 UNK 0.0578 16 H4 0.6166 -0.4557 2.4472 H 1 UNK 0.0252 17 H5 -0.1454 1.0506 1.9961 H 1 UNK 0.0252 18 H6 1.3124 1.0631 2.9592 H 1 UNK 0.0252 19 H7 0.0946 0.2356 -2.0815 H 1 UNK 0.0429 20 H8 1.4913 1.2303 -1.7456 H 1 UNK 0.0429 21 H9 -0.0448 1.6005 -0.9996 H 1 UNK 0.0429 22 H10 0.1295 -1.8149 -0.9941 H 1 UNK 0.1253 @BOND 1 8 11 1 2 11 10 am 3 11 6 1 4 10 9 2 5 1 5 ar 6 1 2 ar 7 5 4 ar 8 6 2 1 9 6 7 1 10 2 3 ar 11 4 3 ar 12 1 12 1 13 4 13 1 14 5 14 1 15 6 15 1 16 7 16 1 17 7 17 1 18 7 18 1 19 8 19 1 20 8 20 1 21 8 21 1 22 10 22 1 @MOLECULE FDBF04337 21 20 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.6310 0.6070 0.8980 C.3 1 UNK 0.0117 2 C1 0.7910 0.5630 2.1700 C.3 1 UNK -0.0493 3 C2 0.5970 0.8120 -1.3330 C.3 1 UNK 0.0033 4 O 0.9030 -2.1500 0.7660 O.2 1 UNK -0.2697 5 C3 0.6210 -1.4100 -0.1820 C.2 1 UNK 0.2604 6 N 0.9380 -0.0480 -0.2040 N.am 1 UNK -0.3004 7 N1 0.9120 -2.4210 -2.3290 N.4 1 UNK 0.2251 8 C4 -0.1240 -1.9750 -1.3970 C.3 1 UNK 0.0427 9 H 1.8187 1.6275 0.6370 H 1 UNK 0.0462 10 H1 2.5518 0.0925 1.0777 H 1 UNK 0.0462 11 H2 -0.1341 1.0746 2.0044 H 1 UNK 0.0245 12 H3 1.3242 1.0390 2.9662 H 1 UNK 0.0245 13 H4 0.5934 -0.4555 2.4319 H 1 UNK 0.0245 14 H5 0.0946 0.2356 -2.0815 H 1 UNK 0.0428 15 H6 1.4913 1.2303 -1.7456 H 1 UNK 0.0428 16 H7 -0.0448 1.6005 -0.9996 H 1 UNK 0.0428 17 H8 0.4737 -2.8098 -3.1639 H 1 UNK 0.1999 18 H9 1.4864 -3.1358 -1.8823 H 1 UNK 0.1999 19 H10 1.4982 -1.6283 -2.5905 H 1 UNK 0.1999 20 H11 -0.7419 -2.7983 -1.1052 H 1 UNK 0.0911 21 H12 -0.7642 -1.2420 -1.8417 H 1 UNK 0.0911 @BOND 1 7 8 1 2 8 5 1 3 3 6 1 4 6 5 am 5 6 1 1 6 5 4 2 7 1 2 1 8 1 9 1 9 1 10 1 10 2 11 1 11 2 12 1 12 2 13 1 13 3 14 1 14 3 15 1 15 3 16 1 16 7 17 1 17 7 18 1 18 7 19 1 19 8 20 1 20 8 21 1 @MOLECULE FDBF04338 29 30 0 0 0 SMALL GASTEIGER @ATOM 1 N 4.0410 0.4250 0.3450 N.ar 1 UNK -0.3404 2 C 3.0000 -0.0150 1.0780 C.ar 1 UNK 0.1276 3 N1 3.2850 -0.9700 1.9000 N.ar 1 UNK -0.2383 4 C1 4.6260 -1.1760 1.6930 C.ar 1 UNK 0.0535 5 C2 5.1170 -0.3230 0.7330 C.ar 1 UNK 0.0661 6 C3 1.6310 0.6070 0.8980 C.3 1 UNK 0.0779 7 C4 0.7910 0.5630 2.1700 C.3 1 UNK -0.0396 8 O 0.9030 -2.1500 0.7660 O.2 1 UNK -0.2795 9 C5 0.6210 -1.4100 -0.1820 C.2 1 UNK 0.2005 10 N2 0.9380 -0.0480 -0.2040 N.am 1 UNK -0.3083 11 C6 6.4360 -0.1600 0.1810 C.ar 1 UNK -0.0002 12 C7 6.5960 0.2770 -1.1360 C.ar 1 UNK -0.0526 13 C8 7.8740 0.4350 -1.6710 C.ar 1 UNK -0.0611 14 C9 8.9960 0.1570 -0.8910 C.ar 1 UNK -0.0617 15 C10 8.8400 -0.2780 0.4250 C.ar 1 UNK -0.0611 16 C11 7.5620 -0.4360 0.9600 C.ar 1 UNK -0.0526 17 H 4.0291 1.1396 -0.3321 H 1 UNK 0.1671 18 H1 5.1920 -1.8795 2.1928 H 1 UNK 0.0851 19 H2 1.7735 1.6424 0.6688 H 1 UNK 0.0576 20 H3 0.6166 -0.4557 2.4472 H 1 UNK 0.0252 21 H4 -0.1454 1.0506 1.9961 H 1 UNK 0.0252 22 H5 1.3124 1.0631 2.9592 H 1 UNK 0.0252 23 H6 0.1295 -1.8149 -0.9941 H 1 UNK 0.1251 24 H7 0.6843 0.4865 -0.9909 H 1 UNK 0.1491 25 H8 5.7666 0.4834 -1.7144 H 1 UNK 0.0624 26 H9 7.9895 0.7577 -2.6444 H 1 UNK 0.0618 27 H10 9.9417 0.2731 -1.2874 H 1 UNK 0.0618 28 H11 9.6703 -0.4829 1.0027 H 1 UNK 0.0618 29 H12 7.4479 -0.7577 1.9339 H 1 UNK 0.0624 @BOND 1 13 12 ar 2 13 14 ar 3 12 11 ar 4 14 15 ar 5 10 9 am 6 10 6 1 7 9 8 2 8 11 5 1 9 11 16 ar 10 1 5 ar 11 1 2 ar 12 15 16 ar 13 5 4 ar 14 6 2 1 15 6 7 1 16 2 3 ar 17 4 3 ar 18 1 17 1 19 4 18 1 20 6 19 1 21 7 20 1 22 7 21 1 23 7 22 1 24 9 23 1 25 10 24 1 26 12 25 1 27 13 26 1 28 14 27 1 29 15 28 1 30 16 29 1 @MOLECULE FDBF04341 24 23 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.6310 0.6070 0.8980 C.3 1 UNK 0.0117 2 C1 0.7910 0.5630 2.1700 C.3 1 UNK -0.0493 3 C2 -1.0050 -3.1800 -1.0190 C.3 1 UNK -0.0130 4 C3 0.5970 0.8120 -1.3330 C.3 1 UNK 0.0033 5 O 0.9030 -2.1500 0.7660 O.2 1 UNK -0.2694 6 C4 0.6210 -1.4100 -0.1820 C.2 1 UNK 0.2632 7 N 0.9380 -0.0480 -0.2040 N.am 1 UNK -0.3002 8 N1 0.9120 -2.4210 -2.3290 N.4 1 UNK 0.2272 9 C5 -0.1240 -1.9750 -1.3970 C.3 1 UNK 0.0505 10 H 1.8187 1.6275 0.6370 H 1 UNK 0.0462 11 H1 2.5518 0.0925 1.0777 H 1 UNK 0.0462 12 H2 -0.1341 1.0746 2.0044 H 1 UNK 0.0245 13 H3 1.3242 1.0390 2.9662 H 1 UNK 0.0245 14 H4 0.5934 -0.4555 2.4319 H 1 UNK 0.0245 15 H5 -1.5059 -3.5433 -1.8919 H 1 UNK 0.0289 16 H6 -1.7294 -2.8780 -0.2918 H 1 UNK 0.0289 17 H7 -0.3918 -3.9560 -0.6107 H 1 UNK 0.0289 18 H8 0.0946 0.2356 -2.0815 H 1 UNK 0.0428 19 H9 1.4913 1.2303 -1.7456 H 1 UNK 0.0428 20 H10 -0.0448 1.6005 -0.9996 H 1 UNK 0.0428 21 H11 0.4737 -2.8098 -3.1639 H 1 UNK 0.2002 22 H12 1.4864 -3.1358 -1.8823 H 1 UNK 0.2002 23 H13 1.4982 -1.6283 -2.5905 H 1 UNK 0.2002 24 H14 -0.7690 -1.2294 -1.8129 H 1 UNK 0.0946 @BOND 1 8 9 1 2 9 3 1 3 9 6 1 4 4 7 1 5 7 6 am 6 7 1 1 7 6 5 2 8 1 2 1 9 1 10 1 10 1 11 1 11 2 12 1 12 2 13 1 13 2 14 1 14 3 15 1 15 3 16 1 16 3 17 1 17 4 18 1 18 4 19 1 19 4 20 1 20 8 21 1 21 8 22 1 22 8 23 1 23 9 24 1 @MOLECULE FDBF04342 17 17 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.3790 1.6960 -1.6190 C.3 1 UNK 0.0161 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 0.2538 4 N -2.2840 0.9510 -0.7450 N.ar 1 UNK -0.3024 5 C2 -2.6390 1.4790 0.4880 C.ar 1 UNK 0.0986 6 N1 -3.4240 0.8900 1.3330 N.ar 1 UNK -0.2422 7 C3 -3.9360 -0.3380 0.9900 C.ar 1 UNK 0.0450 8 C4 -3.6750 -0.9710 -0.1700 C.ar 1 UNK 0.0240 9 C5 -4.8010 -0.9360 2.0690 C.3 1 UNK -0.0221 10 H -1.2174 1.1424 -2.5203 H 1 UNK 0.0457 11 H1 -0.4444 1.8460 -1.1201 H 1 UNK 0.0457 12 H2 -1.8129 2.6448 -1.8562 H 1 UNK 0.0457 13 H3 -2.2528 2.3999 0.7484 H 1 UNK 0.1029 14 H4 -4.0780 -1.8994 -0.3717 H 1 UNK 0.0690 15 H5 -5.1688 -1.8872 1.7450 H 1 UNK 0.0293 16 H6 -5.6255 -0.2836 2.2676 H 1 UNK 0.0293 17 H7 -4.2230 -1.0619 2.9606 H 1 UNK 0.0293 @BOND 1 2 3 2 2 1 4 1 3 3 4 ar 4 3 8 ar 5 4 5 ar 6 8 7 ar 7 5 6 ar 8 7 6 ar 9 7 9 1 10 1 10 1 11 1 11 1 12 1 12 1 13 5 13 1 14 8 14 1 15 9 15 1 16 9 16 1 17 9 17 1 @MOLECULE FDBF04343 17 17 0 0 0 SMALL GASTEIGER @ATOM 1 O -2.5340 -0.8230 -2.2360 O.2 1 UNK -0.2678 2 C -2.7820 -0.2860 -1.1580 C.ar 1 UNK 0.2517 3 N -2.2840 0.9510 -0.7450 N.ar 1 UNK -0.3111 4 C1 -2.6390 1.4790 0.4880 C.ar 1 UNK 0.1068 5 N1 -3.4240 0.8900 1.3330 N.ar 1 UNK -0.2392 6 C2 -3.9360 -0.3380 0.9900 C.ar 1 UNK 0.0453 7 C3 -3.6750 -0.9710 -0.1700 C.ar 1 UNK 0.0238 8 C4 -4.8010 -0.9360 2.0690 C.3 1 UNK -0.0221 9 C5 -2.0770 2.8270 0.8760 C.3 1 UNK -0.0064 10 H -1.6755 1.4532 -1.3339 H 1 UNK 0.1700 11 H1 -4.0780 -1.8994 -0.3717 H 1 UNK 0.0690 12 H2 -5.1688 -1.8872 1.7450 H 1 UNK 0.0293 13 H3 -5.6255 -0.2836 2.2676 H 1 UNK 0.0293 14 H4 -4.2230 -1.0619 2.9606 H 1 UNK 0.0293 15 H5 -1.4505 3.1921 0.0892 H 1 UNK 0.0307 16 H6 -1.5022 2.7290 1.7732 H 1 UNK 0.0307 17 H7 -2.8803 3.5144 1.0404 H 1 UNK 0.0307 @BOND 1 1 2 2 2 2 3 ar 3 2 7 ar 4 3 4 ar 5 7 6 ar 6 4 9 1 7 4 5 ar 8 6 5 ar 9 6 8 1 10 3 10 1 11 7 11 1 12 8 12 1 13 8 13 1 14 8 14 1 15 9 15 1 16 9 16 1 17 9 17 1 @MOLECULE FDBF04344 17 17 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 0.2544 3 N -2.2840 0.9510 -0.7450 N.ar 1 UNK -0.3132 4 C1 -2.6390 1.4790 0.4880 C.ar 1 UNK 0.0962 5 N1 -3.4240 0.8900 1.3330 N.ar 1 UNK -0.2421 6 C2 -3.9360 -0.3380 0.9900 C.ar 1 UNK 0.0479 7 C3 -3.6750 -0.9710 -0.1700 C.ar 1 UNK 0.0348 8 C4 -4.8010 -0.9360 2.0690 C.3 1 UNK -0.0219 9 C5 -4.2310 -2.2980 -0.6020 C.3 1 UNK -0.0329 10 H -1.6755 1.4532 -1.3339 H 1 UNK 0.1698 11 H1 -2.2528 2.3999 0.7484 H 1 UNK 0.1027 12 H2 -5.1688 -1.8872 1.7450 H 1 UNK 0.0293 13 H3 -5.6255 -0.2836 2.2676 H 1 UNK 0.0293 14 H4 -4.2230 -1.0619 2.9606 H 1 UNK 0.0293 15 H5 -3.8471 -2.5478 -1.5690 H 1 UNK 0.0280 16 H6 -5.2985 -2.2401 -0.6461 H 1 UNK 0.0280 17 H7 -3.9434 -3.0513 0.1014 H 1 UNK 0.0280 @BOND 1 1 2 2 2 2 3 ar 3 2 7 ar 4 3 4 ar 5 9 7 1 6 7 6 ar 7 4 5 ar 8 6 5 ar 9 6 8 1 10 3 10 1 11 4 11 1 12 8 12 1 13 8 13 1 14 8 14 1 15 9 15 1 16 9 16 1 17 9 17 1 @MOLECULE FDBF04345 15 14 0 0 0 SMALL GASTEIGER @ATOM 1 S -3.6460 -4.1240 1.3710 S.2 1 UNK -0.0405 2 C -3.3110 -3.4300 -0.1390 C.2 1 UNK 0.0477 3 N -2.2550 -3.7960 -0.9850 N.am 1 UNK -0.3338 4 C1 -0.9920 -4.3500 -0.4980 C.3 1 UNK 0.0005 5 C2 -2.3180 -3.6740 -2.4440 C.3 1 UNK 0.0005 6 C3 -4.2310 -2.2980 -0.6020 C.3 1 UNK -0.0196 7 H -0.3465 -4.5495 -1.3277 H 1 UNK 0.0428 8 H1 -1.1825 -5.2595 0.0324 H 1 UNK 0.0428 9 H2 -0.5231 -3.6463 0.1576 H 1 UNK 0.0428 10 H3 -1.3973 -4.0137 -2.8704 H 1 UNK 0.0428 11 H4 -2.4777 -2.6499 -2.7097 H 1 UNK 0.0428 12 H5 -3.1250 -4.2693 -2.8172 H 1 UNK 0.0428 13 H6 -3.9132 -1.9505 -1.5628 H 1 UNK 0.0295 14 H7 -4.1871 -1.4926 0.1010 H 1 UNK 0.0295 15 H8 -5.2359 -2.6595 -0.6680 H 1 UNK 0.0295 @BOND 1 5 3 1 2 3 4 1 3 3 2 1 4 6 2 1 5 2 1 2 6 4 7 1 7 4 8 1 8 4 9 1 9 5 10 1 10 5 11 1 11 5 12 1 12 6 13 1 13 6 14 1 14 6 15 1 @MOLECULE FDBF04346 20 20 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.3790 1.6960 -1.6190 C.3 1 UNK 0.0163 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 0.2540 4 N -2.2840 0.9510 -0.7450 N.ar 1 UNK -0.3000 5 C2 -2.6390 1.4790 0.4880 C.ar 1 UNK 0.1092 6 N1 -3.4240 0.8900 1.3330 N.ar 1 UNK -0.2390 7 C3 -3.9360 -0.3380 0.9900 C.ar 1 UNK 0.0453 8 C4 -3.6750 -0.9710 -0.1700 C.ar 1 UNK 0.0240 9 C5 -4.8010 -0.9360 2.0690 C.3 1 UNK -0.0221 10 C6 -2.0770 2.8270 0.8760 C.3 1 UNK -0.0062 11 H -1.2174 1.1424 -2.5203 H 1 UNK 0.0457 12 H1 -0.4444 1.8460 -1.1201 H 1 UNK 0.0457 13 H2 -1.8129 2.6448 -1.8562 H 1 UNK 0.0457 14 H3 -4.0780 -1.8994 -0.3717 H 1 UNK 0.0690 15 H4 -5.1688 -1.8872 1.7450 H 1 UNK 0.0293 16 H5 -5.6255 -0.2836 2.2676 H 1 UNK 0.0293 17 H6 -4.2230 -1.0619 2.9606 H 1 UNK 0.0293 18 H7 -1.4505 3.1921 0.0892 H 1 UNK 0.0307 19 H8 -1.5022 2.7290 1.7732 H 1 UNK 0.0307 20 H9 -2.8803 3.5144 1.0404 H 1 UNK 0.0307 @BOND 1 2 3 2 2 1 4 1 3 3 4 ar 4 3 8 ar 5 4 5 ar 6 8 7 ar 7 5 10 1 8 5 6 ar 9 7 6 ar 10 7 9 1 11 1 11 1 12 1 12 1 13 1 13 1 14 8 14 1 15 9 15 1 16 9 16 1 17 9 17 1 18 10 18 1 19 10 19 1 20 10 20 1 @MOLECULE FDBF04347 20 20 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 0.2546 3 N -2.2840 0.9510 -0.7450 N.ar 1 UNK -0.3109 4 C1 -2.6390 1.4790 0.4880 C.ar 1 UNK 0.1068 5 N1 -3.4240 0.8900 1.3330 N.ar 1 UNK -0.2389 6 C2 -3.9360 -0.3380 0.9900 C.ar 1 UNK 0.0482 7 C3 -3.6750 -0.9710 -0.1700 C.ar 1 UNK 0.0348 8 C4 -4.8010 -0.9360 2.0690 C.3 1 UNK -0.0219 9 C5 -4.2310 -2.2980 -0.6020 C.3 1 UNK -0.0329 10 C6 -2.0770 2.8270 0.8760 C.3 1 UNK -0.0064 11 H -1.6755 1.4532 -1.3339 H 1 UNK 0.1700 12 H1 -5.1688 -1.8872 1.7450 H 1 UNK 0.0293 13 H2 -5.6255 -0.2836 2.2676 H 1 UNK 0.0293 14 H3 -4.2230 -1.0619 2.9606 H 1 UNK 0.0293 15 H4 -3.8471 -2.5478 -1.5690 H 1 UNK 0.0280 16 H5 -5.2985 -2.2401 -0.6461 H 1 UNK 0.0280 17 H6 -3.9434 -3.0513 0.1014 H 1 UNK 0.0280 18 H7 -1.4505 3.1921 0.0892 H 1 UNK 0.0307 19 H8 -1.5022 2.7290 1.7732 H 1 UNK 0.0307 20 H9 -2.8803 3.5144 1.0404 H 1 UNK 0.0307 @BOND 1 1 2 2 2 2 3 ar 3 2 7 ar 4 3 4 ar 5 9 7 1 6 7 6 ar 7 4 10 1 8 4 5 ar 9 6 5 ar 10 6 8 1 11 3 11 1 12 8 12 1 13 8 13 1 14 8 14 1 15 9 15 1 16 9 16 1 17 9 17 1 18 10 18 1 19 10 19 1 20 10 20 1 @MOLECULE FDBF04348 27 28 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.3790 1.6960 -1.6190 C.3 1 UNK 0.0525 2 C1 0.0590 1.3470 -1.3670 C.ar 1 UNK -0.0276 3 C2 0.4380 0.0120 -1.2240 C.ar 1 UNK -0.0569 4 C3 1.7740 -0.3130 -0.9900 C.ar 1 UNK -0.0614 5 C4 2.7320 0.6970 -0.8990 C.ar 1 UNK -0.0617 6 C5 2.3530 2.0320 -1.0430 C.ar 1 UNK -0.0614 7 C6 1.0170 2.3570 -1.2770 C.ar 1 UNK -0.0569 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 0.2544 10 N -2.2840 0.9510 -0.7450 N.ar 1 UNK -0.2948 11 C8 -2.6390 1.4790 0.4880 C.ar 1 UNK 0.0991 12 N1 -3.4240 0.8900 1.3330 N.ar 1 UNK -0.2421 13 C9 -3.9360 -0.3380 0.9900 C.ar 1 UNK 0.0450 14 C10 -3.6750 -0.9710 -0.1700 C.ar 1 UNK 0.0240 15 C11 -4.8010 -0.9360 2.0690 C.3 1 UNK -0.0221 16 H -1.6166 1.4684 -2.6372 H 1 UNK 0.0543 17 H1 -1.5068 2.7388 -1.4159 H 1 UNK 0.0543 18 H2 -0.2705 -0.7354 -1.2914 H 1 UNK 0.0621 19 H3 2.0539 -1.3007 -0.8842 H 1 UNK 0.0618 20 H4 3.7205 0.4568 -0.7253 H 1 UNK 0.0618 21 H5 3.0616 2.7794 -0.9763 H 1 UNK 0.0618 22 H6 0.7372 3.3446 -1.3836 H 1 UNK 0.0621 23 H7 -2.2528 2.3999 0.7484 H 1 UNK 0.1030 24 H8 -4.0780 -1.8994 -0.3717 H 1 UNK 0.0690 25 H9 -5.1688 -1.8872 1.7450 H 1 UNK 0.0293 26 H10 -5.6255 -0.2836 2.2676 H 1 UNK 0.0293 27 H11 -4.2230 -1.0619 2.9606 H 1 UNK 0.0293 @BOND 1 8 9 2 2 1 2 1 3 1 10 1 4 2 7 ar 5 2 3 ar 6 7 6 ar 7 3 4 ar 8 9 10 ar 9 9 14 ar 10 6 5 ar 11 4 5 ar 12 10 11 ar 13 14 13 ar 14 11 12 ar 15 13 12 ar 16 13 15 1 17 1 16 1 18 1 17 1 19 3 18 1 20 4 19 1 21 5 20 1 22 6 21 1 23 7 22 1 24 11 23 1 25 14 24 1 26 15 25 1 27 15 26 1 28 15 27 1 @MOLECULE FDBF04349 20 20 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.3790 1.6960 -1.6190 C.3 1 UNK 0.0161 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 0.2567 4 N -2.2840 0.9510 -0.7450 N.ar 1 UNK -0.3021 5 C2 -2.6390 1.4790 0.4880 C.ar 1 UNK 0.0986 6 N1 -3.4240 0.8900 1.3330 N.ar 1 UNK -0.2419 7 C3 -3.9360 -0.3380 0.9900 C.ar 1 UNK 0.0479 8 C4 -3.6750 -0.9710 -0.1700 C.ar 1 UNK 0.0350 9 C5 -4.8010 -0.9360 2.0690 C.3 1 UNK -0.0219 10 C6 -4.2310 -2.2980 -0.6020 C.3 1 UNK -0.0329 11 H -1.2174 1.1424 -2.5203 H 1 UNK 0.0457 12 H1 -0.4444 1.8460 -1.1201 H 1 UNK 0.0457 13 H2 -1.8129 2.6448 -1.8562 H 1 UNK 0.0457 14 H3 -2.2528 2.3999 0.7484 H 1 UNK 0.1029 15 H4 -5.1688 -1.8872 1.7450 H 1 UNK 0.0293 16 H5 -5.6255 -0.2836 2.2676 H 1 UNK 0.0293 17 H6 -4.2230 -1.0619 2.9606 H 1 UNK 0.0293 18 H7 -3.8471 -2.5478 -1.5690 H 1 UNK 0.0280 19 H8 -5.2985 -2.2401 -0.6461 H 1 UNK 0.0280 20 H9 -3.9434 -3.0513 0.1014 H 1 UNK 0.0280 @BOND 1 2 3 2 2 1 4 1 3 3 4 ar 4 3 8 ar 5 4 5 ar 6 10 8 1 7 8 7 ar 8 5 6 ar 9 7 6 ar 10 7 9 1 11 1 11 1 12 1 12 1 13 1 13 1 14 5 14 1 15 9 15 1 16 9 16 1 17 9 17 1 18 10 18 1 19 10 19 1 20 10 20 1 @MOLECULE FDBF04350 20 20 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.0030 3.9390 0.4150 C.3 1 UNK -0.0584 2 O -2.5340 -0.8230 -2.2360 O.2 1 UNK -0.2678 3 C1 -2.7820 -0.2860 -1.1580 C.ar 1 UNK 0.2517 4 N -2.2840 0.9510 -0.7450 N.ar 1 UNK -0.3109 5 C2 -2.6390 1.4790 0.4880 C.ar 1 UNK 0.1097 6 N1 -3.4240 0.8900 1.3330 N.ar 1 UNK -0.2389 7 C3 -3.9360 -0.3380 0.9900 C.ar 1 UNK 0.0453 8 C4 -3.6750 -0.9710 -0.1700 C.ar 1 UNK 0.0238 9 C5 -4.8010 -0.9360 2.0690 C.3 1 UNK -0.0221 10 C6 -2.0770 2.8270 0.8760 C.3 1 UNK 0.0027 11 H -2.5915 4.8856 0.6969 H 1 UNK 0.0234 12 H1 -3.9625 3.8167 0.8724 H 1 UNK 0.0234 13 H2 -3.1073 3.8981 -0.6491 H 1 UNK 0.0234 14 H3 -1.6755 1.4532 -1.3339 H 1 UNK 0.1700 15 H4 -4.0780 -1.8994 -0.3717 H 1 UNK 0.0690 16 H5 -5.1688 -1.8872 1.7450 H 1 UNK 0.0293 17 H6 -5.6255 -0.2836 2.2676 H 1 UNK 0.0293 18 H7 -4.2230 -1.0619 2.9606 H 1 UNK 0.0293 19 H8 -1.9734 2.8728 1.9400 H 1 UNK 0.0340 20 H9 -1.1231 2.9532 0.4080 H 1 UNK 0.0340 @BOND 1 2 3 2 2 3 4 ar 3 3 8 ar 4 4 5 ar 5 8 7 ar 6 1 10 1 7 5 10 1 8 5 6 ar 9 7 6 ar 10 7 9 1 11 1 11 1 12 1 12 1 13 1 13 1 14 4 14 1 15 8 15 1 16 9 16 1 17 9 17 1 18 9 18 1 19 10 19 1 20 10 20 1 @MOLECULE FDBF04351 23 23 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.0030 3.9390 0.4150 C.3 1 UNK -0.0584 2 C1 -1.3790 1.6960 -1.6190 C.3 1 UNK 0.0163 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 0.2540 5 N -2.2840 0.9510 -0.7450 N.ar 1 UNK -0.2998 6 C3 -2.6390 1.4790 0.4880 C.ar 1 UNK 0.1120 7 N1 -3.4240 0.8900 1.3330 N.ar 1 UNK -0.2387 8 C4 -3.9360 -0.3380 0.9900 C.ar 1 UNK 0.0453 9 C5 -3.6750 -0.9710 -0.1700 C.ar 1 UNK 0.0240 10 C6 -4.8010 -0.9360 2.0690 C.3 1 UNK -0.0221 11 C7 -2.0770 2.8270 0.8760 C.3 1 UNK 0.0029 12 H -2.5915 4.8856 0.6969 H 1 UNK 0.0234 13 H1 -3.9625 3.8167 0.8724 H 1 UNK 0.0234 14 H2 -3.1073 3.8981 -0.6491 H 1 UNK 0.0234 15 H3 -1.2174 1.1424 -2.5203 H 1 UNK 0.0457 16 H4 -0.4444 1.8460 -1.1201 H 1 UNK 0.0457 17 H5 -1.8129 2.6448 -1.8562 H 1 UNK 0.0457 18 H6 -4.0780 -1.8994 -0.3717 H 1 UNK 0.0690 19 H7 -5.1688 -1.8872 1.7450 H 1 UNK 0.0293 20 H8 -5.6255 -0.2836 2.2676 H 1 UNK 0.0293 21 H9 -4.2230 -1.0619 2.9606 H 1 UNK 0.0293 22 H10 -1.9734 2.8728 1.9400 H 1 UNK 0.0340 23 H11 -1.1231 2.9532 0.4080 H 1 UNK 0.0340 @BOND 1 3 4 2 2 2 5 1 3 4 5 ar 4 4 9 ar 5 5 6 ar 6 9 8 ar 7 1 11 1 8 6 11 1 9 6 7 ar 10 8 7 ar 11 8 10 1 12 1 12 1 13 1 13 1 14 1 14 1 15 2 15 1 16 2 16 1 17 2 17 1 18 9 18 1 19 10 19 1 20 10 20 1 21 10 21 1 22 11 22 1 23 11 23 1 @MOLECULE FDBF04352 30 31 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.3790 1.6960 -1.6190 C.3 1 UNK 0.0525 2 C1 0.0590 1.3470 -1.3670 C.ar 1 UNK -0.0276 3 C2 0.4380 0.0120 -1.2240 C.ar 1 UNK -0.0569 4 C3 1.7740 -0.3130 -0.9900 C.ar 1 UNK -0.0614 5 C4 2.7320 0.6970 -0.8990 C.ar 1 UNK -0.0617 6 C5 2.3530 2.0320 -1.0430 C.ar 1 UNK -0.0614 7 C6 1.0170 2.3570 -1.2770 C.ar 1 UNK -0.0569 8 O -2.5340 -0.8230 -2.2360 O.2 1 UNK -0.2673 9 C7 -2.7820 -0.2860 -1.1580 C.ar 1 UNK 0.2573 10 N -2.2840 0.9510 -0.7450 N.ar 1 UNK -0.2946 11 C8 -2.6390 1.4790 0.4880 C.ar 1 UNK 0.0991 12 N1 -3.4240 0.8900 1.3330 N.ar 1 UNK -0.2419 13 C9 -3.9360 -0.3380 0.9900 C.ar 1 UNK 0.0479 14 C10 -3.6750 -0.9710 -0.1700 C.ar 1 UNK 0.0350 15 C11 -4.8010 -0.9360 2.0690 C.3 1 UNK -0.0219 16 C12 -4.2310 -2.2980 -0.6020 C.3 1 UNK -0.0329 17 H -1.6166 1.4684 -2.6372 H 1 UNK 0.0543 18 H1 -1.5068 2.7388 -1.4159 H 1 UNK 0.0543 19 H2 -0.2705 -0.7354 -1.2914 H 1 UNK 0.0621 20 H3 2.0539 -1.3007 -0.8842 H 1 UNK 0.0618 21 H4 3.7205 0.4568 -0.7253 H 1 UNK 0.0618 22 H5 3.0616 2.7794 -0.9763 H 1 UNK 0.0618 23 H6 0.7372 3.3446 -1.3836 H 1 UNK 0.0621 24 H7 -2.2528 2.3999 0.7484 H 1 UNK 0.1030 25 H8 -5.1688 -1.8872 1.7450 H 1 UNK 0.0293 26 H9 -5.6255 -0.2836 2.2676 H 1 UNK 0.0293 27 H10 -4.2230 -1.0619 2.9606 H 1 UNK 0.0293 28 H11 -3.8471 -2.5478 -1.5690 H 1 UNK 0.0280 29 H12 -5.2985 -2.2401 -0.6461 H 1 UNK 0.0280 30 H13 -3.9434 -3.0513 0.1014 H 1 UNK 0.0280 @BOND 1 8 9 2 2 1 2 1 3 1 10 1 4 2 7 ar 5 2 3 ar 6 7 6 ar 7 3 4 ar 8 9 10 ar 9 9 14 ar 10 6 5 ar 11 4 5 ar 12 10 11 ar 13 16 14 1 14 14 13 ar 15 11 12 ar 16 13 12 ar 17 13 15 1 18 1 17 1 19 1 18 1 20 3 19 1 21 4 20 1 22 5 21 1 23 6 22 1 24 7 23 1 25 11 24 1 26 15 25 1 27 15 26 1 28 15 27 1 29 16 28 1 30 16 29 1 31 16 30 1 @MOLECULE FDBF04354 30 31 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.3790 1.6960 -1.6190 C.3 1 UNK 0.0527 2 C1 0.0590 1.3470 -1.3670 C.ar 1 UNK -0.0276 3 C2 0.4380 0.0120 -1.2240 C.ar 1 UNK -0.0569 4 C3 1.7740 -0.3130 -0.9900 C.ar 1 UNK -0.0614 5 C4 2.7320 0.6970 -0.8990 C.ar 1 UNK -0.0617 6 C5 2.3530 2.0320 -1.0430 C.ar 1 UNK -0.0614 7 C6 1.0170 2.3570 -1.2770 C.ar 1 UNK -0.0569 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 0.2546 10 N -2.2840 0.9510 -0.7450 N.ar 1 UNK -0.2925 11 C8 -2.6390 1.4790 0.4880 C.ar 1 UNK 0.1097 12 N1 -3.4240 0.8900 1.3330 N.ar 1 UNK -0.2390 13 C9 -3.9360 -0.3380 0.9900 C.ar 1 UNK 0.0453 14 C10 -3.6750 -0.9710 -0.1700 C.ar 1 UNK 0.0240 15 C11 -4.8010 -0.9360 2.0690 C.3 1 UNK -0.0221 16 C12 -2.0770 2.8270 0.8760 C.3 1 UNK -0.0062 17 H -1.6166 1.4684 -2.6372 H 1 UNK 0.0543 18 H1 -1.5068 2.7388 -1.4159 H 1 UNK 0.0543 19 H2 -0.2705 -0.7354 -1.2914 H 1 UNK 0.0621 20 H3 2.0539 -1.3007 -0.8842 H 1 UNK 0.0618 21 H4 3.7205 0.4568 -0.7253 H 1 UNK 0.0618 22 H5 3.0616 2.7794 -0.9763 H 1 UNK 0.0618 23 H6 0.7372 3.3446 -1.3836 H 1 UNK 0.0621 24 H7 -4.0780 -1.8994 -0.3717 H 1 UNK 0.0690 25 H8 -5.1688 -1.8872 1.7450 H 1 UNK 0.0293 26 H9 -5.6255 -0.2836 2.2676 H 1 UNK 0.0293 27 H10 -4.2230 -1.0619 2.9606 H 1 UNK 0.0293 28 H11 -1.4505 3.1921 0.0892 H 1 UNK 0.0307 29 H12 -1.5022 2.7290 1.7732 H 1 UNK 0.0307 30 H13 -2.8803 3.5144 1.0404 H 1 UNK 0.0307 @BOND 1 8 9 2 2 1 2 1 3 1 10 1 4 2 7 ar 5 2 3 ar 6 7 6 ar 7 3 4 ar 8 9 10 ar 9 9 14 ar 10 6 5 ar 11 4 5 ar 12 10 11 ar 13 14 13 ar 14 11 16 1 15 11 12 ar 16 13 12 ar 17 13 15 1 18 1 17 1 19 1 18 1 20 3 19 1 21 4 20 1 22 5 21 1 23 6 22 1 24 7 23 1 25 14 24 1 26 15 25 1 27 15 26 1 28 15 27 1 29 16 28 1 30 16 29 1 31 16 30 1 @MOLECULE FDBF04355 26 26 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.0030 3.9390 0.4150 C.3 1 UNK -0.0465 2 C1 -2.5190 5.3270 0.8430 C.3 1 UNK -0.0555 3 C2 -3.5080 6.4090 0.4380 C.3 1 UNK -0.0653 4 O -2.5340 -0.8230 -2.2360 O.2 1 UNK -0.2678 5 C3 -2.7820 -0.2860 -1.1580 C.ar 1 UNK 0.2517 6 N -2.2840 0.9510 -0.7450 N.ar 1 UNK -0.3109 7 C4 -2.6390 1.4790 0.4880 C.ar 1 UNK 0.1099 8 N1 -3.4240 0.8900 1.3330 N.ar 1 UNK -0.2389 9 C5 -3.9360 -0.3380 0.9900 C.ar 1 UNK 0.0453 10 C6 -3.6750 -0.9710 -0.1700 C.ar 1 UNK 0.0238 11 C7 -4.8010 -0.9360 2.0690 C.3 1 UNK -0.0221 12 C8 -2.0770 2.8270 0.8760 C.3 1 UNK 0.0055 13 H -3.0647 3.9123 -0.6529 H 1 UNK 0.0269 14 H1 -3.9570 3.7748 0.8709 H 1 UNK 0.0269 15 H2 -1.5760 5.5256 0.3779 H 1 UNK 0.0263 16 H3 -2.4264 5.3374 1.9089 H 1 UNK 0.0263 17 H4 -3.6144 6.4145 -0.6267 H 1 UNK 0.0230 18 H5 -3.1480 7.3619 0.7654 H 1 UNK 0.0230 19 H6 -4.4574 6.2118 0.8903 H 1 UNK 0.0230 20 H7 -1.6755 1.4532 -1.3339 H 1 UNK 0.1700 21 H8 -4.0780 -1.8994 -0.3717 H 1 UNK 0.0690 22 H9 -5.1688 -1.8872 1.7450 H 1 UNK 0.0293 23 H10 -5.6255 -0.2836 2.2676 H 1 UNK 0.0293 24 H11 -4.2230 -1.0619 2.9606 H 1 UNK 0.0293 25 H12 -1.9734 2.8728 1.9400 H 1 UNK 0.0343 26 H13 -1.1231 2.9532 0.4080 H 1 UNK 0.0343 @BOND 1 4 5 2 2 5 6 ar 3 5 10 ar 4 6 7 ar 5 10 9 ar 6 1 2 1 7 1 12 1 8 3 2 1 9 7 12 1 10 7 8 ar 11 9 8 ar 12 9 11 1 13 1 13 1 14 1 14 1 15 2 15 1 16 2 16 1 17 3 17 1 18 3 18 1 19 3 19 1 20 6 20 1 21 10 21 1 22 11 22 1 23 11 23 1 24 11 24 1 25 12 25 1 26 12 26 1 @MOLECULE FDBF04356 23 23 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.0030 3.9390 0.4150 C.3 1 UNK -0.0584 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 0.2546 4 N -2.2840 0.9510 -0.7450 N.ar 1 UNK -0.3106 5 C2 -2.6390 1.4790 0.4880 C.ar 1 UNK 0.1097 6 N1 -3.4240 0.8900 1.3330 N.ar 1 UNK -0.2386 7 C3 -3.9360 -0.3380 0.9900 C.ar 1 UNK 0.0482 8 C4 -3.6750 -0.9710 -0.1700 C.ar 1 UNK 0.0348 9 C5 -4.8010 -0.9360 2.0690 C.3 1 UNK -0.0219 10 C6 -4.2310 -2.2980 -0.6020 C.3 1 UNK -0.0329 11 C7 -2.0770 2.8270 0.8760 C.3 1 UNK 0.0027 12 H -2.5915 4.8856 0.6969 H 1 UNK 0.0234 13 H1 -3.9625 3.8167 0.8724 H 1 UNK 0.0234 14 H2 -3.1073 3.8981 -0.6491 H 1 UNK 0.0234 15 H3 -1.6755 1.4532 -1.3339 H 1 UNK 0.1700 16 H4 -5.1688 -1.8872 1.7450 H 1 UNK 0.0293 17 H5 -5.6255 -0.2836 2.2676 H 1 UNK 0.0293 18 H6 -4.2230 -1.0619 2.9606 H 1 UNK 0.0293 19 H7 -3.8471 -2.5478 -1.5690 H 1 UNK 0.0280 20 H8 -5.2985 -2.2401 -0.6461 H 1 UNK 0.0280 21 H9 -3.9434 -3.0513 0.1014 H 1 UNK 0.0280 22 H10 -1.9734 2.8728 1.9400 H 1 UNK 0.0340 23 H11 -1.1231 2.9532 0.4080 H 1 UNK 0.0340 @BOND 1 2 3 2 2 3 4 ar 3 3 8 ar 4 4 5 ar 5 10 8 1 6 8 7 ar 7 1 11 1 8 5 11 1 9 5 6 ar 10 7 6 ar 11 7 9 1 12 1 12 1 13 1 13 1 14 1 14 1 15 4 15 1 16 9 16 1 17 9 17 1 18 9 18 1 19 10 19 1 20 10 20 1 21 10 21 1 22 11 22 1 23 11 23 1 @MOLECULE FDBF04357 23 23 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.3790 1.6960 -1.6190 C.3 1 UNK 0.0163 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 0.2569 4 N -2.2840 0.9510 -0.7450 N.ar 1 UNK -0.2998 5 C2 -2.6390 1.4790 0.4880 C.ar 1 UNK 0.1092 6 N1 -3.4240 0.8900 1.3330 N.ar 1 UNK -0.2387 7 C3 -3.9360 -0.3380 0.9900 C.ar 1 UNK 0.0482 8 C4 -3.6750 -0.9710 -0.1700 C.ar 1 UNK 0.0350 9 C5 -4.8010 -0.9360 2.0690 C.3 1 UNK -0.0219 10 C6 -4.2310 -2.2980 -0.6020 C.3 1 UNK -0.0329 11 C7 -2.0770 2.8270 0.8760 C.3 1 UNK -0.0062 12 H -1.2174 1.1424 -2.5203 H 1 UNK 0.0457 13 H1 -0.4444 1.8460 -1.1201 H 1 UNK 0.0457 14 H2 -1.8129 2.6448 -1.8562 H 1 UNK 0.0457 15 H3 -5.1688 -1.8872 1.7450 H 1 UNK 0.0293 16 H4 -5.6255 -0.2836 2.2676 H 1 UNK 0.0293 17 H5 -4.2230 -1.0619 2.9606 H 1 UNK 0.0293 18 H6 -3.8471 -2.5478 -1.5690 H 1 UNK 0.0280 19 H7 -5.2985 -2.2401 -0.6461 H 1 UNK 0.0280 20 H8 -3.9434 -3.0513 0.1014 H 1 UNK 0.0280 21 H9 -1.4505 3.1921 0.0892 H 1 UNK 0.0307 22 H10 -1.5022 2.7290 1.7732 H 1 UNK 0.0307 23 H11 -2.8803 3.5144 1.0404 H 1 UNK 0.0307 @BOND 1 2 3 2 2 1 4 1 3 3 4 ar 4 3 8 ar 5 4 5 ar 6 10 8 1 7 8 7 ar 8 5 11 1 9 5 6 ar 10 7 6 ar 11 7 9 1 12 1 12 1 13 1 13 1 14 1 14 1 15 9 15 1 16 9 16 1 17 9 17 1 18 10 18 1 19 10 19 1 20 10 20 1 21 11 21 1 22 11 22 1 23 11 23 1 @MOLECULE FDBF04359 29 29 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.0030 3.9390 0.4150 C.3 1 UNK -0.0465 2 C1 -1.3790 1.6960 -1.6190 C.3 1 UNK 0.0163 3 C2 -2.5190 5.3270 0.8430 C.3 1 UNK -0.0555 4 C3 -3.5080 6.4090 0.4380 C.3 1 UNK -0.0653 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 0.2540 7 N -2.2840 0.9510 -0.7450 N.ar 1 UNK -0.2998 8 C5 -2.6390 1.4790 0.4880 C.ar 1 UNK 0.1123 9 N1 -3.4240 0.8900 1.3330 N.ar 1 UNK -0.2387 10 C6 -3.9360 -0.3380 0.9900 C.ar 1 UNK 0.0453 11 C7 -3.6750 -0.9710 -0.1700 C.ar 1 UNK 0.0240 12 C8 -4.8010 -0.9360 2.0690 C.3 1 UNK -0.0221 13 C9 -2.0770 2.8270 0.8760 C.3 1 UNK 0.0057 14 H -3.0647 3.9123 -0.6529 H 1 UNK 0.0269 15 H1 -3.9570 3.7748 0.8709 H 1 UNK 0.0269 16 H2 -1.2174 1.1424 -2.5203 H 1 UNK 0.0457 17 H3 -0.4444 1.8460 -1.1201 H 1 UNK 0.0457 18 H4 -1.8129 2.6448 -1.8562 H 1 UNK 0.0457 19 H5 -1.5760 5.5256 0.3779 H 1 UNK 0.0263 20 H6 -2.4264 5.3374 1.9089 H 1 UNK 0.0263 21 H7 -3.6144 6.4145 -0.6267 H 1 UNK 0.0230 22 H8 -3.1480 7.3619 0.7654 H 1 UNK 0.0230 23 H9 -4.4574 6.2118 0.8903 H 1 UNK 0.0230 24 H10 -4.0780 -1.8994 -0.3717 H 1 UNK 0.0690 25 H11 -5.1688 -1.8872 1.7450 H 1 UNK 0.0293 26 H12 -5.6255 -0.2836 2.2676 H 1 UNK 0.0293 27 H13 -4.2230 -1.0619 2.9606 H 1 UNK 0.0293 28 H14 -1.9734 2.8728 1.9400 H 1 UNK 0.0343 29 H15 -1.1231 2.9532 0.4080 H 1 UNK 0.0343 @BOND 1 5 6 2 2 2 7 1 3 6 7 ar 4 6 11 ar 5 7 8 ar 6 11 10 ar 7 1 3 1 8 1 13 1 9 4 3 1 10 8 13 1 11 8 9 ar 12 10 9 ar 13 10 12 1 14 1 14 1 15 1 15 1 16 2 16 1 17 2 17 1 18 2 18 1 19 3 19 1 20 3 20 1 21 4 21 1 22 4 22 1 23 4 23 1 24 11 24 1 25 12 25 1 26 12 26 1 27 12 27 1 28 13 28 1 29 13 29 1 @MOLECULE FDBF04360 26 26 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.0030 3.9390 0.4150 C.3 1 UNK -0.0584 2 C1 -1.3790 1.6960 -1.6190 C.3 1 UNK 0.0163 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 0.2569 5 N -2.2840 0.9510 -0.7450 N.ar 1 UNK -0.2996 6 C3 -2.6390 1.4790 0.4880 C.ar 1 UNK 0.1120 7 N1 -3.4240 0.8900 1.3330 N.ar 1 UNK -0.2385 8 C4 -3.9360 -0.3380 0.9900 C.ar 1 UNK 0.0482 9 C5 -3.6750 -0.9710 -0.1700 C.ar 1 UNK 0.0350 10 C6 -4.8010 -0.9360 2.0690 C.3 1 UNK -0.0219 11 C7 -2.0770 2.8270 0.8760 C.3 1 UNK 0.0029 12 C8 -4.2310 -2.2980 -0.6020 C.3 1 UNK -0.0329 13 H -2.5915 4.8856 0.6969 H 1 UNK 0.0234 14 H1 -3.9625 3.8167 0.8724 H 1 UNK 0.0234 15 H2 -3.1073 3.8981 -0.6491 H 1 UNK 0.0234 16 H3 -1.2174 1.1424 -2.5203 H 1 UNK 0.0457 17 H4 -0.4444 1.8460 -1.1201 H 1 UNK 0.0457 18 H5 -1.8129 2.6448 -1.8562 H 1 UNK 0.0457 19 H6 -5.1688 -1.8872 1.7450 H 1 UNK 0.0293 20 H7 -5.6255 -0.2836 2.2676 H 1 UNK 0.0293 21 H8 -4.2230 -1.0619 2.9606 H 1 UNK 0.0293 22 H9 -1.9734 2.8728 1.9400 H 1 UNK 0.0340 23 H10 -1.1231 2.9532 0.4080 H 1 UNK 0.0340 24 H11 -3.8471 -2.5478 -1.5690 H 1 UNK 0.0280 25 H12 -5.2985 -2.2401 -0.6461 H 1 UNK 0.0280 26 H13 -3.9434 -3.0513 0.1014 H 1 UNK 0.0280 @BOND 1 3 4 2 2 2 5 1 3 4 5 ar 4 4 9 ar 5 5 6 ar 6 12 9 1 7 9 8 ar 8 1 11 1 9 6 11 1 10 6 7 ar 11 8 7 ar 12 8 10 1 13 1 13 1 14 1 14 1 15 1 15 1 16 2 16 1 17 2 17 1 18 2 18 1 19 10 19 1 20 10 20 1 21 10 21 1 22 11 22 1 23 11 23 1 24 12 24 1 25 12 25 1 26 12 26 1 @MOLECULE FDBF04365 32 32 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.0030 3.9390 0.4150 C.3 1 UNK -0.0465 2 C1 -1.3790 1.6960 -1.6190 C.3 1 UNK 0.0163 3 C2 -2.5190 5.3270 0.8430 C.3 1 UNK -0.0555 4 C3 -3.5080 6.4090 0.4380 C.3 1 UNK -0.0653 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 0.2569 7 N -2.2840 0.9510 -0.7450 N.ar 1 UNK -0.2996 8 C5 -2.6390 1.4790 0.4880 C.ar 1 UNK 0.1123 9 N1 -3.4240 0.8900 1.3330 N.ar 1 UNK -0.2384 10 C6 -3.9360 -0.3380 0.9900 C.ar 1 UNK 0.0482 11 C7 -3.6750 -0.9710 -0.1700 C.ar 1 UNK 0.0350 12 C8 -4.8010 -0.9360 2.0690 C.3 1 UNK -0.0219 13 C9 -2.0770 2.8270 0.8760 C.3 1 UNK 0.0057 14 C10 -4.2310 -2.2980 -0.6020 C.3 1 UNK -0.0329 15 H -3.0647 3.9123 -0.6529 H 1 UNK 0.0269 16 H1 -3.9570 3.7748 0.8709 H 1 UNK 0.0269 17 H2 -1.2174 1.1424 -2.5203 H 1 UNK 0.0457 18 H3 -0.4444 1.8460 -1.1201 H 1 UNK 0.0457 19 H4 -1.8129 2.6448 -1.8562 H 1 UNK 0.0457 20 H5 -1.5760 5.5256 0.3779 H 1 UNK 0.0263 21 H6 -2.4264 5.3374 1.9089 H 1 UNK 0.0263 22 H7 -3.6144 6.4145 -0.6267 H 1 UNK 0.0230 23 H8 -3.1480 7.3619 0.7654 H 1 UNK 0.0230 24 H9 -4.4574 6.2118 0.8903 H 1 UNK 0.0230 25 H10 -5.1688 -1.8872 1.7450 H 1 UNK 0.0293 26 H11 -5.6255 -0.2836 2.2676 H 1 UNK 0.0293 27 H12 -4.2230 -1.0619 2.9606 H 1 UNK 0.0293 28 H13 -1.9734 2.8728 1.9400 H 1 UNK 0.0343 29 H14 -1.1231 2.9532 0.4080 H 1 UNK 0.0343 30 H15 -3.8471 -2.5478 -1.5690 H 1 UNK 0.0280 31 H16 -5.2985 -2.2401 -0.6461 H 1 UNK 0.0280 32 H17 -3.9434 -3.0513 0.1014 H 1 UNK 0.0280 @BOND 1 5 6 2 2 2 7 1 3 6 7 ar 4 6 11 ar 5 7 8 ar 6 14 11 1 7 11 10 ar 8 1 3 1 9 1 13 1 10 4 3 1 11 8 13 1 12 8 9 ar 13 10 9 ar 14 10 12 1 15 1 15 1 16 1 16 1 17 2 17 1 18 2 18 1 19 2 19 1 20 3 20 1 21 3 21 1 22 4 22 1 23 4 23 1 24 4 24 1 25 12 25 1 26 12 26 1 27 12 27 1 28 13 28 1 29 13 29 1 30 14 30 1 31 14 31 1 32 14 32 1 @MOLECULE FDBF04366 15 14 0 0 0 SMALL GASTEIGER @ATOM 1 S -3.6460 -4.1240 1.3710 S.3 1 UNK -0.1292 2 C -3.3110 -3.4300 -0.1390 C.3 1 UNK 0.0122 3 N -2.2550 -3.7960 -0.9850 N.4 1 UNK 0.2382 4 C1 -0.9920 -4.3500 -0.4980 C.3 1 UNK -0.0426 5 C2 -2.3180 -3.6740 -2.4440 C.3 1 UNK -0.0426 6 H -4.7407 -3.5254 1.9122 H 1 UNK 0.1067 7 H1 -3.1712 -2.3868 0.0535 H 1 UNK 0.0935 8 H2 -4.1415 -3.7984 -0.7041 H 1 UNK 0.0935 9 H3 -2.9698 -3.4298 -0.3562 H 1 UNK 0.2036 10 H4 -0.3996 -4.6716 -1.3290 H 1 UNK 0.0778 11 H5 -1.1915 -5.1841 0.1418 H 1 UNK 0.0778 12 H6 -0.4609 -3.5996 0.0495 H 1 UNK 0.0778 13 H7 -1.4555 -4.1351 -2.8780 H 1 UNK 0.0778 14 H8 -2.3434 -2.6391 -2.7146 H 1 UNK 0.0778 15 H9 -3.2011 -4.1587 -2.8046 H 1 UNK 0.0778 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 3 5 1 5 1 6 1 6 2 7 1 7 2 8 1 8 3 9 1 9 4 10 1 10 4 11 1 11 4 12 1 12 5 13 1 13 5 14 1 14 5 15 1 @MOLECULE FDBF04367 14 14 0 0 0 SMALL GASTEIGER @ATOM 1 O -2.5340 -0.8230 -2.2360 O.2 1 UNK -0.2678 2 C -2.7820 -0.2860 -1.1580 C.ar 1 UNK 0.2515 3 N -2.2840 0.9510 -0.7450 N.ar 1 UNK -0.3134 4 C1 -2.6390 1.4790 0.4880 C.ar 1 UNK 0.0962 5 N1 -3.4240 0.8900 1.3330 N.ar 1 UNK -0.2423 6 C2 -3.9360 -0.3380 0.9900 C.ar 1 UNK 0.0450 7 C3 -3.6750 -0.9710 -0.1700 C.ar 1 UNK 0.0238 8 C4 -4.8010 -0.9360 2.0690 C.3 1 UNK -0.0221 9 H -1.6755 1.4532 -1.3339 H 1 UNK 0.1698 10 H1 -2.2528 2.3999 0.7484 H 1 UNK 0.1027 11 H2 -4.0780 -1.8994 -0.3717 H 1 UNK 0.0690 12 H3 -4.8653 -0.2558 2.8925 H 1 UNK 0.0293 13 H4 -4.3711 -1.8580 2.4007 H 1 UNK 0.0293 14 H5 -5.7809 -1.1189 1.6801 H 1 UNK 0.0293 @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 3 9 1 10 4 10 1 11 7 11 1 12 8 12 1 13 8 13 1 14 8 14 1 @MOLECULE FDBF04368 7 7 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.5040 -0.5300 -1.4910 O.2 1 UNK -0.3443 2 N -0.8960 -0.4100 -1.4240 N.ar 1 UNK 0.0336 3 N1 -1.1320 -0.2270 -0.1460 N.ar 1 UNK -0.1194 4 C -0.0200 -0.2130 0.6490 C.ar 1 UNK 0.0904 5 C1 1.0160 -0.4070 -0.2240 C.ar 1 UNK 0.1443 6 H 0.0274 -0.0855 1.6720 H 1 UNK 0.0881 7 H1 2.0156 -0.4531 0.0286 H 1 UNK 0.1074 @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 7 5 7 1 @MOLECULE FDBF04369 24 25 0 0 0 SMALL GASTEIGER @ATOM 1 N 1.7620 -0.0840 0.0140 N.pl3 1 UNK -0.3291 2 N1 -0.4550 0.7420 -0.0480 N.ar 1 UNK -0.1826 3 N2 -0.1650 2.0670 -0.1270 N.ar 1 UNK -0.1506 4 C -1.3720 2.6210 -0.1680 C.ar 1 UNK 0.1406 5 N3 -2.4210 1.7610 -0.1200 N.ar 1 UNK -0.1974 6 C1 -1.8430 0.5790 -0.0450 C.ar 1 UNK 0.2547 7 N4 -2.4070 -0.6590 0.0280 N.ar 1 UNK -0.2158 8 C2 -1.5930 -1.6710 0.0930 C.ar 1 UNK 0.0453 9 C3 -0.1020 -1.5820 0.0950 C.ar 1 UNK -0.0006 10 C4 0.4230 -0.3480 0.0230 C.ar 1 UNK 0.1257 11 C5 -2.1950 -3.0510 0.1760 C.3 1 UNK -0.0221 12 C6 2.6220 -0.4810 1.1210 C.3 1 UNK 0.0076 13 C7 2.5400 0.5170 2.2640 C.3 1 UNK -0.0496 14 H 2.1553 0.3848 -0.7572 H 1 UNK 0.1474 15 H1 -1.5038 3.6425 -0.2324 H 1 UNK 0.1066 16 H2 0.4928 -2.4236 0.1488 H 1 UNK 0.0670 17 H3 -3.2623 -2.9757 0.1659 H 1 UNK 0.0293 18 H4 -1.8794 -3.5239 1.0824 H 1 UNK 0.0293 19 H5 -1.8705 -3.6326 -0.6614 H 1 UNK 0.0293 20 H6 3.6334 -0.5344 0.7758 H 1 UNK 0.0459 21 H7 2.2955 -1.4349 1.4792 H 1 UNK 0.0459 22 H8 2.8635 1.4780 1.9223 H 1 UNK 0.0245 23 H9 3.1697 0.1931 3.0662 H 1 UNK 0.0245 24 H10 1.5290 0.5827 2.6083 H 1 UNK 0.0245 @BOND 1 4 3 ar 2 4 5 ar 3 3 2 ar 4 5 6 ar 5 2 6 ar 6 2 10 ar 7 6 7 ar 8 1 10 1 9 1 12 1 10 10 9 ar 11 7 8 ar 12 8 9 ar 13 8 11 1 14 12 13 1 15 1 14 1 16 4 15 1 17 9 16 1 18 11 17 1 19 11 18 1 20 11 19 1 21 12 20 1 22 12 21 1 23 13 22 1 24 13 23 1 25 13 24 1 @MOLECULE FDBF04370 16 17 0 0 0 SMALL GASTEIGER @ATOM 1 N -0.4550 0.7420 -0.0480 N.ar 1 UNK -0.2041 2 N1 -0.1650 2.0670 -0.1270 N.ar 1 UNK -0.1523 3 C -1.3720 2.6210 -0.1680 C.ar 1 UNK 0.1405 4 N2 -2.4210 1.7610 -0.1200 N.ar 1 UNK -0.1974 5 C1 -1.8430 0.5790 -0.0450 C.ar 1 UNK 0.2530 6 N3 -2.4070 -0.6590 0.0280 N.ar 1 UNK -0.2159 7 C2 -1.5930 -1.6710 0.0930 C.ar 1 UNK 0.0435 8 C3 -0.1020 -1.5820 0.0950 C.ar 1 UNK -0.0223 9 C4 0.4230 -0.3480 0.0230 C.ar 1 UNK 0.0346 10 C5 -2.1950 -3.0510 0.1760 C.3 1 UNK -0.0222 11 H -1.5038 3.6425 -0.2324 H 1 UNK 0.1066 12 H1 0.4928 -2.4236 0.1488 H 1 UNK 0.0651 13 H2 1.4452 -0.2062 0.0200 H 1 UNK 0.0832 14 H3 -3.2623 -2.9757 0.1659 H 1 UNK 0.0293 15 H4 -1.8794 -3.5239 1.0824 H 1 UNK 0.0293 16 H5 -1.8705 -3.6326 -0.6614 H 1 UNK 0.0293 @BOND 1 1 2 ar 2 1 9 ar 3 1 5 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 3 11 1 13 8 12 1 14 9 13 1 15 10 14 1 16 10 15 1 17 10 16 1 @MOLECULE FDBF04371 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.2190 3.3090 -0.2570 O.2 1 UNK -0.3149 2 N 2.0740 2.1640 -0.4910 N.ar 1 UNK -0.0643 3 C 1.4060 1.1140 -0.0660 C.ar 1 UNK 0.1395 4 N1 0.1730 1.4780 0.4050 N.ar 1 UNK -0.2855 5 C1 0.0530 2.8370 0.3070 C.ar 1 UNK 0.3211 6 N2 -0.8920 3.6500 0.6260 N.2 1 UNK -0.2487 7 C2 -0.8770 0.6130 0.8920 C.3 1 UNK 0.0176 8 H 1.7631 0.1459 -0.0849 H 1 UNK 0.1064 9 H1 -0.7829 4.6163 0.4722 H 1 UNK 0.1915 10 H2 -0.5404 -0.4025 0.8722 H 1 UNK 0.0457 11 H3 -1.7407 0.7147 0.2687 H 1 UNK 0.0457 12 H4 -1.1274 0.8862 1.8958 H 1 UNK 0.0457 @BOND 1 2 1 ar 2 2 3 ar 3 1 5 ar 4 3 4 ar 5 5 4 ar 6 5 6 2 7 4 7 1 8 3 8 1 9 6 9 1 10 7 10 1 11 7 11 1 12 7 12 1 @MOLECULE FDBF04372 15 15 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.2190 3.3090 -0.2570 O.2 1 UNK -0.3149 2 N 2.0740 2.1640 -0.4910 N.ar 1 UNK -0.0643 3 C 1.4060 1.1140 -0.0660 C.ar 1 UNK 0.1398 4 N1 0.1730 1.4780 0.4050 N.ar 1 UNK -0.2826 5 C1 0.0530 2.8370 0.3070 C.ar 1 UNK 0.3213 6 N2 -0.8920 3.6500 0.6260 N.2 1 UNK -0.2487 7 C2 -0.8770 0.6130 0.8920 C.3 1 UNK 0.0262 8 C3 -1.7840 0.2080 -0.2620 C.3 1 UNK -0.0469 9 H 1.7631 0.1459 -0.0849 H 1 UNK 0.1064 10 H1 -0.7829 4.6163 0.4722 H 1 UNK 0.1915 11 H2 -0.4431 -0.2627 1.3277 H 1 UNK 0.0491 12 H3 -1.4520 1.1336 1.6291 H 1 UNK 0.0491 13 H4 -1.2108 -0.3128 -1.0003 H 1 UNK 0.0247 14 H5 -2.2175 1.0832 -0.6990 H 1 UNK 0.0247 15 H6 -2.5611 -0.4310 0.1024 H 1 UNK 0.0247 @BOND 1 2 1 ar 2 2 3 ar 3 8 7 1 4 1 5 ar 5 3 4 ar 6 5 4 ar 7 5 6 2 8 4 7 1 9 3 9 1 10 6 10 1 11 7 11 1 12 7 12 1 13 8 13 1 14 8 14 1 15 8 15 1 @MOLECULE FDBF04373 22 23 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.2190 3.3090 -0.2570 O.2 1 UNK -0.3143 2 N 2.0740 2.1640 -0.4910 N.ar 1 UNK -0.0555 3 C 1.4060 1.1140 -0.0660 C.ar 1 UNK 0.1839 4 N1 0.1730 1.4780 0.4050 N.ar 1 UNK -0.2790 5 C1 0.0530 2.8370 0.3070 C.ar 1 UNK 0.3216 6 N2 -0.8920 3.6500 0.6260 N.2 1 UNK -0.2487 7 C2 -0.8770 0.6130 0.8920 C.3 1 UNK 0.0181 8 C3 1.9800 -0.2380 -0.1270 C.ar 1 UNK 0.0208 9 C4 2.7230 -0.7340 0.9480 C.ar 1 UNK -0.0510 10 C5 3.2680 -2.0160 0.8910 C.ar 1 UNK -0.0611 11 C6 3.0710 -2.8070 -0.2410 C.ar 1 UNK -0.0617 12 C7 2.3300 -2.3150 -1.3160 C.ar 1 UNK -0.0611 13 C8 1.7860 -1.0330 -1.2590 C.ar 1 UNK -0.0510 14 H -0.7829 4.6163 0.4722 H 1 UNK 0.1915 15 H1 -0.5404 -0.4025 0.8722 H 1 UNK 0.0458 16 H2 -1.7407 0.7147 0.2687 H 1 UNK 0.0458 17 H3 -1.1274 0.8862 1.8958 H 1 UNK 0.0458 18 H4 2.8686 -0.1497 1.7861 H 1 UNK 0.0625 19 H5 3.8168 -2.3795 1.6858 H 1 UNK 0.0618 20 H6 3.4734 -3.7564 -0.2834 H 1 UNK 0.0618 21 H7 2.1847 -2.9004 -2.1534 H 1 UNK 0.0618 22 H8 1.2385 -0.6703 -2.0551 H 1 UNK 0.0625 @BOND 1 12 13 ar 2 12 11 ar 3 13 8 ar 4 2 1 ar 5 2 3 ar 6 1 5 ar 7 11 10 ar 8 8 3 1 9 8 9 ar 10 3 4 ar 11 5 4 ar 12 5 6 2 13 4 7 1 14 10 9 ar 15 6 14 1 16 7 15 1 17 7 16 1 18 7 17 1 19 9 18 1 20 10 19 1 21 11 20 1 22 12 21 1 23 13 22 1 @MOLECULE FDBF04374 25 26 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.2190 3.3090 -0.2570 O.2 1 UNK -0.3142 2 N 2.0740 2.1640 -0.4910 N.ar 1 UNK -0.0555 3 C 1.4060 1.1140 -0.0660 C.ar 1 UNK 0.1841 4 N1 0.1730 1.4780 0.4050 N.ar 1 UNK -0.2762 5 C1 0.0530 2.8370 0.3070 C.ar 1 UNK 0.3218 6 N2 -0.8920 3.6500 0.6260 N.2 1 UNK -0.2487 7 C2 -0.8770 0.6130 0.8920 C.3 1 UNK 0.0267 8 C3 -1.7840 0.2080 -0.2620 C.3 1 UNK -0.0469 9 C4 1.9800 -0.2380 -0.1270 C.ar 1 UNK 0.0208 10 C5 2.7230 -0.7340 0.9480 C.ar 1 UNK -0.0510 11 C6 3.2680 -2.0160 0.8910 C.ar 1 UNK -0.0611 12 C7 3.0710 -2.8070 -0.2410 C.ar 1 UNK -0.0617 13 C8 2.3300 -2.3150 -1.3160 C.ar 1 UNK -0.0611 14 C9 1.7860 -1.0330 -1.2590 C.ar 1 UNK -0.0510 15 H -0.7829 4.6163 0.4722 H 1 UNK 0.1915 16 H1 -0.4431 -0.2627 1.3277 H 1 UNK 0.0491 17 H2 -1.4520 1.1336 1.6291 H 1 UNK 0.0491 18 H3 -1.2108 -0.3128 -1.0003 H 1 UNK 0.0247 19 H4 -2.2175 1.0832 -0.6990 H 1 UNK 0.0247 20 H5 -2.5611 -0.4310 0.1024 H 1 UNK 0.0247 21 H6 2.8686 -0.1497 1.7861 H 1 UNK 0.0625 22 H7 3.8168 -2.3795 1.6858 H 1 UNK 0.0618 23 H8 3.4734 -3.7564 -0.2834 H 1 UNK 0.0618 24 H9 2.1847 -2.9004 -2.1534 H 1 UNK 0.0618 25 H10 1.2385 -0.6703 -2.0551 H 1 UNK 0.0625 @BOND 1 13 14 ar 2 13 12 ar 3 14 9 ar 4 2 1 ar 5 2 3 ar 6 8 7 1 7 1 5 ar 8 12 11 ar 9 9 3 1 10 9 10 ar 11 3 4 ar 12 5 4 ar 13 5 6 2 14 4 7 1 15 11 10 ar 16 6 15 1 17 7 16 1 18 7 17 1 19 8 18 1 20 8 19 1 21 8 20 1 22 10 21 1 23 11 22 1 24 12 23 1 25 13 24 1 26 14 25 1 @MOLECULE FDBF04375 23 24 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.6880 0.8310 -0.7330 C.ar 1 UNK 0.0324 2 C1 3.7160 0.3570 0.0880 C.ar 1 UNK -0.0405 3 C2 4.9390 1.0260 0.1400 C.ar 1 UNK -0.0600 4 C3 5.1400 2.1720 -0.6300 C.ar 1 UNK -0.0616 5 C4 4.1180 2.6490 -1.4510 C.ar 1 UNK -0.0600 6 C5 2.8950 1.9800 -1.5020 C.ar 1 UNK -0.0405 7 N 2.0210 -2.1380 -0.9660 N.ar 1 UNK -0.2402 8 C6 1.1060 -1.2060 -0.6190 C.ar 1 UNK 0.1228 9 C7 -0.1310 -1.5210 -0.1190 C.ar 1 UNK -0.0216 10 C8 -0.4880 -2.8400 0.0490 C.ar 1 UNK -0.0571 11 C9 0.4270 -3.8290 -0.2960 C.ar 1 UNK -0.0435 12 C10 1.6570 -3.4290 -0.7940 C.ar 1 UNK 0.0297 13 N1 1.4580 0.1570 -0.7860 N.pl3 1 UNK -0.2994 14 H 3.5693 -0.4910 0.6576 H 1 UNK 0.0636 15 H1 5.6948 0.6734 0.7478 H 1 UNK 0.0618 16 H2 6.0448 2.6668 -0.5922 H 1 UNK 0.0618 17 H3 4.2667 3.4967 -2.0205 H 1 UNK 0.0618 18 H4 2.1401 2.3346 -2.1098 H 1 UNK 0.0636 19 H5 -0.7937 -0.7704 0.1311 H 1 UNK 0.0652 20 H6 -1.4165 -3.0900 0.4237 H 1 UNK 0.0619 21 H7 0.1974 -4.8290 -0.1847 H 1 UNK 0.0633 22 H8 2.3373 -4.1618 -1.0494 H 1 UNK 0.0830 23 H9 0.6912 0.7446 -0.9759 H 1 UNK 0.1536 @BOND 1 6 5 ar 2 6 1 ar 3 5 4 ar 4 7 12 ar 5 7 8 ar 6 12 11 ar 7 13 1 1 8 13 8 1 9 1 2 ar 10 4 3 ar 11 8 9 ar 12 11 10 ar 13 9 10 ar 14 2 3 ar 15 2 14 1 16 3 15 1 17 4 16 1 18 5 17 1 19 6 18 1 20 9 19 1 21 10 20 1 22 11 21 1 23 12 22 1 24 13 23 1 @MOLECULE FDBF04376 22 22 0 0 0 SMALL GASTEIGER @ATOM 1 O 5.2570 -1.2940 -0.8260 O.2 1 UNK -0.2758 2 C 5.3470 -0.1130 -0.5060 C.2 1 UNK 0.2141 3 N 4.3360 0.7100 0.0070 N.am 1 UNK -0.2857 4 C1 6.6530 0.6280 -0.6480 C.3 1 UNK 0.0125 5 O1 -0.9450 -0.6110 1.0690 O.3 1 UNK -0.4280 6 C2 -1.7900 -0.3970 -0.0200 C.2 1 UNK 0.2995 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 0.1315 9 C4 1.2200 -1.2480 0.2920 C.ar 1 UNK -0.0175 10 C5 2.5490 -0.9150 0.0260 C.ar 1 UNK -0.0370 11 C6 3.0070 0.3780 0.2740 C.ar 1 UNK 0.0336 12 C7 2.1380 1.3400 0.7890 C.ar 1 UNK -0.0370 13 C8 0.8090 1.0080 1.0550 C.ar 1 UNK -0.0175 14 H 4.5956 1.6390 0.2038 H 1 UNK 0.1548 15 H1 7.3970 -0.0327 -1.0414 H 1 UNK 0.0323 16 H2 6.9655 0.9868 0.3104 H 1 UNK 0.0323 17 H3 6.5230 1.4556 -1.3137 H 1 UNK 0.0323 18 H4 -2.7876 -0.6254 0.1128 H 1 UNK 0.1516 19 H5 0.8701 -2.2020 0.1116 H 1 UNK 0.0655 20 H6 3.1928 -1.6262 -0.3544 H 1 UNK 0.0637 21 H7 2.4778 2.2969 0.9732 H 1 UNK 0.0637 22 H8 0.1567 1.7116 1.4351 H 1 UNK 0.0655 @BOND 1 7 6 2 2 1 2 2 3 4 2 1 4 2 3 am 5 6 5 1 6 3 11 1 7 10 11 ar 8 10 9 ar 9 11 12 ar 10 9 8 ar 11 12 13 ar 12 8 13 ar 13 8 5 1 14 3 14 1 15 4 15 1 16 4 16 1 17 4 17 1 18 6 18 1 19 9 19 1 20 10 20 1 21 12 21 1 22 13 22 1 @MOLECULE FDBF04377 21 21 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.1860 -0.7920 0.3970 C.3 1 UNK 0.0642 2 O -0.9450 -0.6110 1.0690 O.3 1 UNK -0.4221 3 C1 -1.7900 -0.3970 -0.0200 C.2 1 UNK 0.3580 4 O1 -1.4640 0.0350 -1.1170 O.2 1 UNK -0.2443 5 C2 0.3850 -0.2780 0.8000 C.ar 1 UNK 0.1318 6 C3 1.2200 -1.2480 0.2920 C.ar 1 UNK -0.0192 7 C4 2.5490 -0.9150 0.0260 C.ar 1 UNK -0.0583 8 C5 3.0070 0.3780 0.2740 C.ar 1 UNK -0.0615 9 C6 2.1380 1.3400 0.7890 C.ar 1 UNK -0.0583 10 C7 0.8090 1.0080 1.0550 C.ar 1 UNK -0.0192 11 N -4.1500 0.0200 -0.3440 N.4 1 UNK 0.2266 12 H -3.3463 -1.8273 0.1795 H 1 UNK 0.0931 13 H1 -3.3092 -0.6316 1.4477 H 1 UNK 0.0931 14 H2 0.8701 -2.2020 0.1116 H 1 UNK 0.0654 15 H3 3.1928 -1.6262 -0.3544 H 1 UNK 0.0619 16 H4 3.9897 0.6237 0.0765 H 1 UNK 0.0618 17 H5 2.4778 2.2969 0.9732 H 1 UNK 0.0619 18 H6 0.1567 1.7116 1.4351 H 1 UNK 0.0654 19 H7 -4.0284 -0.1365 -1.3446 H 1 UNK 0.2000 20 H8 -3.9971 1.0062 -0.1331 H 1 UNK 0.2000 21 H9 -5.0970 -0.2432 -0.0713 H 1 UNK 0.2000 @BOND 1 4 3 2 2 11 1 1 3 3 1 1 4 3 2 1 5 7 8 ar 6 7 6 ar 7 8 9 ar 8 6 5 ar 9 9 10 ar 10 5 10 ar 11 5 2 1 12 1 12 1 13 1 13 1 14 6 14 1 15 7 15 1 16 8 16 1 17 9 17 1 18 10 18 1 19 11 19 1 20 11 20 1 21 11 21 1 @MOLECULE FDBF04378 25 25 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.1860 -0.7920 0.3970 C.3 1 UNK 0.0336 2 O 5.2570 -1.2940 -0.8260 O.2 1 UNK -0.2758 3 C1 5.3470 -0.1130 -0.5060 C.2 1 UNK 0.2141 4 N 4.3360 0.7100 0.0070 N.am 1 UNK -0.2857 5 C2 6.6530 0.6280 -0.6480 C.3 1 UNK 0.0125 6 O1 -0.9450 -0.6110 1.0690 O.3 1 UNK -0.4260 7 C3 -1.7900 -0.3970 -0.0200 C.2 1 UNK 0.3092 8 O2 -1.4640 0.0350 -1.1170 O.2 1 UNK -0.2507 9 C4 0.3850 -0.2780 0.8000 C.ar 1 UNK 0.1317 10 C5 1.2200 -1.2480 0.2920 C.ar 1 UNK -0.0175 11 C6 2.5490 -0.9150 0.0260 C.ar 1 UNK -0.0370 12 C7 3.0070 0.3780 0.2740 C.ar 1 UNK 0.0336 13 C8 2.1380 1.3400 0.7890 C.ar 1 UNK -0.0370 14 C9 0.8090 1.0080 1.0550 C.ar 1 UNK -0.0175 15 H -3.8593 -0.6385 -0.4203 H 1 UNK 0.0342 16 H1 -3.4926 -0.1931 1.2290 H 1 UNK 0.0342 17 H2 -3.1956 -1.8244 0.6780 H 1 UNK 0.0342 18 H3 4.5956 1.6390 0.2038 H 1 UNK 0.1548 19 H4 7.3970 -0.0327 -1.0414 H 1 UNK 0.0323 20 H5 6.9655 0.9868 0.3104 H 1 UNK 0.0323 21 H6 6.5230 1.4556 -1.3137 H 1 UNK 0.0323 22 H7 0.8701 -2.2020 0.1116 H 1 UNK 0.0655 23 H8 3.1928 -1.6262 -0.3544 H 1 UNK 0.0637 24 H9 2.4778 2.2969 0.9732 H 1 UNK 0.0637 25 H10 0.1567 1.7116 1.4351 H 1 UNK 0.0655 @BOND 1 8 7 2 2 2 3 2 3 5 3 1 4 3 4 am 5 7 1 1 6 7 6 1 7 4 12 1 8 11 12 ar 9 11 10 ar 10 12 13 ar 11 10 9 ar 12 13 14 ar 13 9 14 ar 14 9 6 1 15 1 15 1 16 1 16 1 17 1 17 1 18 4 18 1 19 5 19 1 20 5 20 1 21 5 21 1 22 10 22 1 23 11 23 1 24 13 24 1 25 14 25 1 @MOLECULE FDBF04379 31 33 0 0 0 SMALL GASTEIGER @ATOM 1 Cl -6.5200 3.2280 0.1760 Cl 1 UNK -0.0835 2 C -5.0340 2.3870 0.3820 C.ar 1 UNK 0.0429 3 C1 -4.6090 1.4730 -0.5780 C.ar 1 UNK -0.0164 4 C2 -3.4000 0.7690 -0.4190 C.ar 1 UNK 0.1136 5 S -3.0390 -0.3200 -1.7790 S.O2 1 UNK 0.0748 6 O -2.8760 0.5550 -2.9280 O.2 1 UNK -0.1498 7 O1 -4.0790 -1.3330 -1.7680 O.2 1 UNK -0.1498 8 N -1.5270 -1.0780 -1.4690 N.pl3 1 UNK -0.2058 9 C3 -1.4890 -1.8880 -0.2720 C.ar 1 UNK 0.0544 10 C4 -1.3880 -1.2270 0.9600 C.ar 1 UNK -0.0204 11 C5 -1.2860 0.2840 1.0320 C.3 1 UNK 0.0012 12 C6 -2.6020 0.9730 0.7180 C.ar 1 UNK -0.0163 13 C7 -3.0580 1.9140 1.6700 C.ar 1 UNK -0.0550 14 C8 -4.2560 2.6100 1.5070 C.ar 1 UNK -0.0430 15 C9 -1.4260 -1.9870 2.1400 C.ar 1 UNK -0.0565 16 C10 -1.5720 -3.3730 2.0910 C.ar 1 UNK -0.0614 17 C11 -1.6990 -4.0170 0.8640 C.ar 1 UNK -0.0599 18 C12 -1.6700 -3.2770 -0.3170 C.ar 1 UNK -0.0388 19 C13 -0.8260 -1.6330 -2.6590 C.3 1 UNK 0.0235 20 H -5.1873 1.3093 -1.4169 H 1 UNK 0.0652 21 H1 -0.5507 0.6119 0.3273 H 1 UNK 0.0363 22 H2 -1.0151 0.5434 2.0341 H 1 UNK 0.0363 23 H3 -2.4870 2.0913 2.5112 H 1 UNK 0.0621 24 H4 -4.5619 3.2887 2.2218 H 1 UNK 0.0632 25 H5 -1.3450 -1.5146 3.0539 H 1 UNK 0.0621 26 H6 -1.5859 -3.9214 2.9651 H 1 UNK 0.0618 27 H7 -1.8146 -5.0419 0.8284 H 1 UNK 0.0618 28 H8 -1.7820 -3.7527 -1.2259 H 1 UNK 0.0637 29 H9 -0.9208 -0.9518 -3.4787 H 1 UNK 0.0446 30 H10 -1.2630 -2.5730 -2.9241 H 1 UNK 0.0446 31 H11 0.2097 -1.7732 -2.4296 H 1 UNK 0.0446 @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 9 1 11 8 19 1 12 9 10 ar 13 9 18 ar 14 10 11 1 15 10 15 ar 16 11 12 1 17 12 13 ar 18 13 14 ar 19 15 16 ar 20 16 17 ar 21 17 18 ar 22 3 20 1 23 11 21 1 24 11 22 1 25 13 23 1 26 14 24 1 27 15 25 1 28 16 26 1 29 17 27 1 30 18 28 1 31 19 29 1 32 19 30 1 33 19 31 1 @MOLECULE FDBF04380 21 22 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.6680 1.1210 -0.3930 O.2 1 UNK -0.3007 2 C 0.2720 -0.0460 -0.3760 C.2 1 UNK 0.1237 3 N 4.5560 0.6660 -1.1040 N.ar 1 UNK -0.3479 4 C1 3.4820 -0.0320 -0.6390 C.ar 1 UNK 0.0392 5 C2 2.4420 -0.7250 -1.4350 C.3 1 UNK -0.0015 6 C3 1.2730 -1.1570 -0.5180 C.3 1 UNK 0.0202 7 C4 1.7270 -1.6270 0.8860 C.3 1 UNK -0.0380 8 C5 2.5950 -0.5970 1.6450 C.3 1 UNK -0.0080 9 C6 3.5800 0.0220 0.7310 C.ar 1 UNK 0.0621 10 N1 4.6770 0.7380 1.1250 N.ar 1 UNK -0.2406 11 C7 5.2450 1.1100 -0.0040 C.ar 1 UNK 0.0938 12 H -0.7322 -0.2567 -0.2659 H 1 UNK 0.1029 13 H1 4.7919 0.8216 -2.0471 H 1 UNK 0.1665 14 H2 2.8681 -1.5908 -1.8973 H 1 UNK 0.0335 15 H3 2.0716 -0.0579 -2.1851 H 1 UNK 0.0335 16 H4 0.8225 -1.9998 -0.9993 H 1 UNK 0.0378 17 H5 2.2951 -2.5265 0.7721 H 1 UNK 0.0276 18 H6 0.8393 -1.7703 1.4660 H 1 UNK 0.0276 19 H7 1.9632 0.1653 2.0508 H 1 UNK 0.0329 20 H8 3.1192 -1.0981 2.4317 H 1 UNK 0.0329 21 H9 6.1095 1.6713 -0.0550 H 1 UNK 0.1027 @BOND 1 5 4 1 2 5 6 1 3 3 4 ar 4 3 11 ar 5 4 9 ar 6 6 2 1 7 6 7 1 8 1 2 2 9 11 10 ar 10 9 10 ar 11 9 8 1 12 7 8 1 13 2 12 1 14 3 13 1 15 5 14 1 16 5 15 1 17 6 16 1 18 7 17 1 19 7 18 1 20 8 19 1 21 8 20 1 22 11 21 1 @MOLECULE FDBF04381 21 22 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 0.1522 3 N -2.9820 -1.5570 -0.0400 N.4 1 UNK -0.3490 4 C1 -3.3690 -0.2380 0.0370 C.3 1 UNK 0.0495 5 C2 -2.2140 0.5380 -0.0760 C.3 1 UNK 0.0101 6 C3 -1.1550 -0.3690 -0.2200 C.3 1 UNK 0.0394 7 C4 -1.6240 -1.6410 -0.1980 C.3 1 UNK 0.0156 8 C5 -2.3310 1.9410 -0.0280 C.3 1 UNK -0.0519 9 C6 -3.5980 2.5150 0.1320 C.3 1 UNK -0.0611 10 C7 -4.7340 1.7160 0.2430 C.3 1 UNK -0.0598 11 C8 -4.6420 0.3220 0.1970 C.3 1 UNK -0.0376 12 C9 -3.8660 -2.6990 0.0350 C.3 1 UNK 0.0119 13 H 0.9557 -0.8129 -0.4732 H 1 UNK 0.1082 14 H1 -1.0660 -2.5049 -0.2837 H 1 UNK 0.0816 15 H2 -1.4934 2.5382 -0.1097 H 1 UNK 0.0624 16 H3 -3.6916 3.5421 0.1681 H 1 UNK 0.0618 17 H4 -5.6579 2.1604 0.3610 H 1 UNK 0.0618 18 H5 -5.4817 -0.2725 0.2780 H 1 UNK 0.0638 19 H6 -3.2942 -3.5991 -0.0533 H 1 UNK 0.0456 20 H7 -4.5798 -2.6504 -0.7607 H 1 UNK 0.0456 21 H8 -4.3781 -2.6925 0.9745 H 1 UNK 0.0456 @BOND 1 1 2 2 2 2 6 1 3 6 7 1 4 6 5 1 5 7 3 1 6 5 8 1 7 5 4 1 8 3 12 1 9 3 4 1 10 8 9 1 11 4 11 1 12 9 10 1 13 11 10 1 14 2 13 1 15 7 14 1 16 8 15 1 17 9 16 1 18 10 17 1 19 11 18 1 20 12 19 1 21 12 20 1 22 12 21 1 @MOLECULE FDBF04382 19 20 0 0 0 SMALL GASTEIGER @ATOM 1 N 4.5560 0.6660 -1.1040 N.ar 1 UNK -0.3480 2 C 3.4820 -0.0320 -0.6390 C.ar 1 UNK 0.0385 3 C1 2.4420 -0.7250 -1.4350 C.3 1 UNK -0.0107 4 C2 1.2730 -1.1570 -0.5180 C.3 1 UNK -0.0473 5 C3 1.7270 -1.6270 0.8860 C.3 1 UNK -0.0472 6 C4 2.5950 -0.5970 1.6450 C.3 1 UNK -0.0087 7 C5 3.5800 0.0220 0.7310 C.ar 1 UNK 0.0620 8 N1 4.6770 0.7380 1.1250 N.ar 1 UNK -0.2406 9 C6 5.2450 1.1100 -0.0040 C.ar 1 UNK 0.0938 10 H 4.7919 0.8216 -2.0471 H 1 UNK 0.1665 11 H1 2.8681 -1.5908 -1.8973 H 1 UNK 0.0328 12 H2 2.0716 -0.0579 -2.1851 H 1 UNK 0.0328 13 H3 0.7512 -1.9621 -0.9918 H 1 UNK 0.0269 14 H4 0.6521 -0.2973 -0.3754 H 1 UNK 0.0269 15 H5 2.2951 -2.5265 0.7721 H 1 UNK 0.0269 16 H6 0.8393 -1.7703 1.4660 H 1 UNK 0.0269 17 H7 3.1137 -1.0909 2.4399 H 1 UNK 0.0329 18 H8 1.9596 0.1681 2.0396 H 1 UNK 0.0329 19 H9 6.1095 1.6713 -0.0550 H 1 UNK 0.1027 @BOND 1 1 2 ar 2 1 9 ar 3 2 3 1 4 2 7 ar 5 3 4 1 6 4 5 1 7 5 6 1 8 6 7 1 9 7 8 ar 10 8 9 ar 11 1 10 1 12 3 11 1 13 3 12 1 14 4 13 1 15 4 14 1 16 5 15 1 17 5 16 1 18 6 17 1 19 6 18 1 20 9 19 1 @MOLECULE FDBF04383 29 30 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.5120 0.7520 -0.5370 C.3 1 UNK -0.0216 2 O -7.0270 2.8420 -0.3110 O.2 1 UNK -0.2758 3 C1 -6.4350 1.8280 0.0270 C.2 1 UNK 0.2137 4 N -5.0750 1.6940 0.2860 N.am 1 UNK -0.3047 5 C2 -4.6760 0.3260 0.5750 C.3 1 UNK 0.0747 6 C3 -3.6470 0.2650 1.7100 C.3 1 UNK -0.0216 7 C4 -2.2650 0.7320 1.2410 C.3 1 UNK -0.0079 8 C5 -1.7670 -0.0010 -0.0370 C.3 1 UNK -0.0254 9 N1 -2.8140 0.1860 -1.0690 N.4 1 UNK 0.2305 10 C6 -4.1220 -0.3530 -0.6920 C.3 1 UNK -0.0116 11 C7 -6.0140 -0.2950 1.0020 C.3 1 UNK -0.0184 12 C8 -7.0610 0.4670 0.1940 C.3 1 UNK 0.0261 13 H -0.1381 0.2756 -1.4191 H 1 UNK 0.0284 14 H1 0.2405 0.7354 0.2235 H 1 UNK 0.0284 15 H2 -0.7701 1.7659 -0.7613 H 1 UNK 0.0284 16 H3 -4.4450 2.4504 0.2748 H 1 UNK 0.1494 17 H4 -3.5732 -0.7439 2.0585 H 1 UNK 0.0290 18 H5 -3.9731 0.9161 2.4940 H 1 UNK 0.0290 19 H6 -2.3135 1.7806 1.0336 H 1 UNK 0.0320 20 H7 -1.5723 0.5068 2.0248 H 1 UNK 0.0320 21 H8 -1.5619 -1.0341 0.1515 H 1 UNK 0.0848 22 H9 -2.9170 1.1855 -1.2445 H 1 UNK 0.2017 23 H10 -2.5095 -0.3276 -1.8960 H 1 UNK 0.2017 24 H11 -4.0244 -1.4026 -0.5081 H 1 UNK 0.0835 25 H12 -4.8035 -0.1655 -1.4953 H 1 UNK 0.0835 26 H13 -6.0395 -1.3384 0.7664 H 1 UNK 0.0292 27 H14 -6.1797 -0.2216 2.0565 H 1 UNK 0.0292 28 H15 -7.2283 0.0015 -0.7548 H 1 UNK 0.0359 29 H16 -8.0193 0.4988 0.6688 H 1 UNK 0.0359 @BOND 1 9 10 1 2 9 8 1 3 10 5 1 4 1 8 1 5 2 3 2 6 8 7 1 7 3 12 1 8 3 4 am 9 12 11 1 10 4 5 1 11 5 11 1 12 5 6 1 13 7 6 1 14 1 13 1 15 1 14 1 16 1 15 1 17 4 16 1 18 6 17 1 19 6 18 1 20 7 19 1 21 7 20 1 22 8 21 1 23 9 22 1 24 9 23 1 25 10 24 1 26 10 25 1 27 11 26 1 28 11 27 1 29 12 28 1 30 12 29 1 @MOLECULE FDBF04384 36 38 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.3580 -1.4770 0.1540 C.ar 1 UNK 0.0001 2 C1 -0.8480 -1.8970 1.3780 C.ar 1 UNK -0.0533 3 C2 -0.4780 -3.2310 1.5510 C.ar 1 UNK -0.0613 4 C3 -0.6210 -4.1360 0.5000 C.ar 1 UNK -0.0617 5 C4 -1.1340 -3.7080 -0.7250 C.ar 1 UNK -0.0613 6 C5 -1.5040 -2.3740 -0.8980 C.ar 1 UNK -0.0533 7 O -7.0270 2.8420 -0.3110 O.2 1 UNK -0.2758 8 C6 -6.4350 1.8280 0.0270 C.2 1 UNK 0.2137 9 N -5.0750 1.6940 0.2860 N.am 1 UNK -0.3047 10 C7 -4.6760 0.3260 0.5750 C.3 1 UNK 0.0748 11 C8 -3.6470 0.2650 1.7100 C.3 1 UNK -0.0212 12 C9 -2.2650 0.7320 1.2410 C.3 1 UNK -0.0032 13 C10 -1.7670 -0.0010 -0.0370 C.3 1 UNK 0.0033 14 N1 -2.8140 0.1860 -1.0690 N.4 1 UNK 0.2340 15 C11 -4.1220 -0.3530 -0.6920 C.3 1 UNK -0.0113 16 C12 -6.0140 -0.2950 1.0020 C.3 1 UNK -0.0184 17 C13 -7.0610 0.4670 0.1940 C.3 1 UNK 0.0261 18 H -0.7438 -1.2251 2.1544 H 1 UNK 0.0622 19 H1 -0.0985 -3.5479 2.4568 H 1 UNK 0.0618 20 H2 -0.3473 -5.1228 0.6282 H 1 UNK 0.0618 21 H3 -1.2397 -4.3780 -1.5028 H 1 UNK 0.0618 22 H4 -1.8843 -2.0546 -1.8027 H 1 UNK 0.0622 23 H5 -4.4450 2.4504 0.2748 H 1 UNK 0.1494 24 H6 -3.5732 -0.7439 2.0585 H 1 UNK 0.0290 25 H7 -3.9731 0.9161 2.4940 H 1 UNK 0.0290 26 H8 -2.3135 1.7806 1.0336 H 1 UNK 0.0324 27 H9 -1.5723 0.5068 2.0248 H 1 UNK 0.0324 28 H10 -0.8388 0.4362 -0.3406 H 1 UNK 0.0903 29 H11 -2.9170 1.1855 -1.2445 H 1 UNK 0.2020 30 H12 -2.5095 -0.3276 -1.8960 H 1 UNK 0.2020 31 H13 -4.0244 -1.4026 -0.5081 H 1 UNK 0.0835 32 H14 -4.8035 -0.1655 -1.4953 H 1 UNK 0.0835 33 H15 -6.0395 -1.3384 0.7664 H 1 UNK 0.0292 34 H16 -6.1797 -0.2216 2.0565 H 1 UNK 0.0292 35 H17 -7.2283 0.0015 -0.7548 H 1 UNK 0.0359 36 H18 -8.0193 0.4988 0.6688 H 1 UNK 0.0359 @BOND 1 14 15 1 2 14 13 1 3 6 5 ar 4 6 1 ar 5 5 4 ar 6 15 10 1 7 7 8 2 8 13 1 1 9 13 12 1 10 8 17 1 11 8 9 am 12 1 2 ar 13 17 16 1 14 9 10 1 15 4 3 ar 16 10 16 1 17 10 11 1 18 12 11 1 19 2 3 ar 20 2 18 1 21 3 19 1 22 4 20 1 23 5 21 1 24 6 22 1 25 9 23 1 26 11 24 1 27 11 25 1 28 12 26 1 29 12 27 1 30 13 28 1 31 14 29 1 32 14 30 1 33 15 31 1 34 15 32 1 35 16 33 1 36 16 34 1 37 17 35 1 38 17 36 1 @MOLECULE FDBF04386 36 37 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.0590 0.8020 -2.2840 C.3 1 UNK 0.0451 2 C1 1.4130 0.1750 -3.6280 C.3 1 UNK -0.0416 3 C2 -0.5120 0.7520 -0.5370 C.3 1 UNK 0.0902 4 O -7.0270 2.8420 -0.3110 O.2 1 UNK -0.2758 5 C3 -6.4350 1.8280 0.0270 C.2 1 UNK 0.2137 6 N -5.0750 1.6940 0.2860 N.am 1 UNK -0.3047 7 C4 -4.6760 0.3260 0.5750 C.3 1 UNK 0.0747 8 C5 -3.6470 0.2650 1.7100 C.3 1 UNK -0.0215 9 C6 -2.2650 0.7320 1.2410 C.3 1 UNK -0.0054 10 C7 -1.7670 -0.0010 -0.0370 C.3 1 UNK 0.0014 11 N1 -2.8140 0.1860 -1.0690 N.4 1 UNK 0.2323 12 C8 -4.1220 -0.3530 -0.6920 C.3 1 UNK -0.0115 13 C9 -6.0140 -0.2950 1.0020 C.3 1 UNK -0.0184 14 C10 -7.0610 0.4670 0.1940 C.3 1 UNK 0.0261 15 O1 -0.0980 0.1630 -1.7530 O.3 1 UNK -0.3745 16 H 0.8608 1.8449 -2.4179 H 1 UNK 0.0557 17 H1 1.8776 0.6791 -1.6060 H 1 UNK 0.0557 18 H2 0.5942 0.2981 -4.3057 H 1 UNK 0.0252 19 H3 1.6113 -0.8679 -3.4939 H 1 UNK 0.0252 20 H4 2.2819 0.6548 -4.0276 H 1 UNK 0.0252 21 H5 -0.7481 1.7834 -0.6962 H 1 UNK 0.0616 22 H6 0.2709 0.6882 0.1896 H 1 UNK 0.0616 23 H7 -4.4450 2.4504 0.2748 H 1 UNK 0.1494 24 H8 -3.5732 -0.7439 2.0585 H 1 UNK 0.0290 25 H9 -3.9731 0.9161 2.4940 H 1 UNK 0.0290 26 H10 -2.3135 1.7806 1.0336 H 1 UNK 0.0321 27 H11 -1.5723 0.5068 2.0248 H 1 UNK 0.0321 28 H12 -1.5619 -1.0341 0.1515 H 1 UNK 0.0873 29 H13 -2.9170 1.1855 -1.2445 H 1 UNK 0.2018 30 H14 -2.5095 -0.3276 -1.8960 H 1 UNK 0.2018 31 H15 -4.0244 -1.4026 -0.5081 H 1 UNK 0.0835 32 H16 -4.8035 -0.1655 -1.4953 H 1 UNK 0.0835 33 H17 -6.0395 -1.3384 0.7664 H 1 UNK 0.0292 34 H18 -6.1797 -0.2216 2.0565 H 1 UNK 0.0292 35 H19 -7.2283 0.0015 -0.7548 H 1 UNK 0.0359 36 H20 -8.0193 0.4988 0.6688 H 1 UNK 0.0359 @BOND 1 2 1 1 2 1 15 1 3 15 3 1 4 11 12 1 5 11 10 1 6 12 7 1 7 3 10 1 8 4 5 2 9 10 9 1 10 5 14 1 11 5 6 am 12 14 13 1 13 6 7 1 14 7 13 1 15 7 8 1 16 9 8 1 17 1 16 1 18 1 17 1 19 2 18 1 20 2 19 1 21 2 20 1 22 3 21 1 23 3 22 1 24 6 23 1 25 8 24 1 26 8 25 1 27 9 26 1 28 9 27 1 29 10 28 1 30 11 29 1 31 11 30 1 32 12 31 1 33 12 32 1 34 13 33 1 35 13 34 1 36 14 35 1 37 14 36 1 @MOLECULE FDBF04387 26 27 0 0 0 SMALL GASTEIGER @ATOM 1 O -7.0270 2.8420 -0.3110 O.2 1 UNK -0.2758 2 C -6.4350 1.8280 0.0270 C.2 1 UNK 0.2137 3 N -5.0750 1.6940 0.2860 N.am 1 UNK -0.3047 4 C1 -4.6760 0.3260 0.5750 C.3 1 UNK 0.0747 5 C2 -3.6470 0.2650 1.7100 C.3 1 UNK -0.0218 6 C3 -2.2650 0.7320 1.2410 C.3 1 UNK -0.0105 7 C4 -1.7670 -0.0010 -0.0370 C.3 1 UNK -0.0335 8 N1 -2.8140 0.1860 -1.0690 N.4 1 UNK 0.2285 9 C5 -4.1220 -0.3530 -0.6920 C.3 1 UNK -0.0119 10 C6 -6.0140 -0.2950 1.0020 C.3 1 UNK -0.0184 11 C7 -7.0610 0.4670 0.1940 C.3 1 UNK 0.0261 12 H -4.4450 2.4504 0.2748 H 1 UNK 0.1494 13 H1 -3.5732 -0.7439 2.0585 H 1 UNK 0.0290 14 H2 -3.9731 0.9161 2.4940 H 1 UNK 0.0290 15 H3 -1.5622 0.5564 2.0285 H 1 UNK 0.0317 16 H4 -2.3480 1.7707 0.9977 H 1 UNK 0.0317 17 H5 -1.6299 -1.0428 0.1650 H 1 UNK 0.0814 18 H6 -0.8276 0.3922 -0.3654 H 1 UNK 0.0814 19 H7 -2.5091 -0.2796 -1.9238 H 1 UNK 0.2014 20 H8 -2.9325 1.1917 -1.1915 H 1 UNK 0.2014 21 H9 -4.8075 -0.1944 -1.4981 H 1 UNK 0.0835 22 H10 -4.0054 -1.3966 -0.4866 H 1 UNK 0.0835 23 H11 -6.1753 -0.1623 2.0514 H 1 UNK 0.0292 24 H12 -6.0495 -1.3495 0.8241 H 1 UNK 0.0292 25 H13 -7.2283 0.0015 -0.7548 H 1 UNK 0.0359 26 H14 -8.0193 0.4988 0.6688 H 1 UNK 0.0359 @BOND 1 1 2 2 2 2 3 am 3 2 11 1 4 3 4 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 13 3 12 1 14 5 13 1 15 5 14 1 16 6 15 1 17 6 16 1 18 7 17 1 19 7 18 1 20 8 19 1 21 8 20 1 22 9 21 1 23 9 22 1 24 10 23 1 25 10 24 1 26 11 25 1 27 11 26 1 @MOLECULE FDBF04388 24 25 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.9200 3.7210 -0.7310 C.ar 1 UNK -0.0600 2 C1 -0.9220 2.3240 -0.7490 C.ar 1 UNK -0.0407 3 C2 0.0000 1.6040 0.0160 C.ar 1 UNK 0.0297 4 C3 0.9270 2.3000 0.7980 C.ar 1 UNK -0.0407 5 C4 0.9330 3.6970 0.8140 C.ar 1 UNK -0.0600 6 C5 0.0080 4.4150 0.0510 C.ar 1 UNK -0.0616 7 N -0.0040 0.2500 -0.0000 N.pl3 1 UNK -0.3299 8 C6 -0.9770 -0.5010 -0.7710 C.3 1 UNK 0.0122 9 C7 -0.5050 -1.9600 -0.6190 C.3 1 UNK -0.0358 10 C8 0.4890 -1.9770 0.5590 C.3 1 UNK -0.0358 11 C9 0.9660 -0.5250 0.7510 C.3 1 UNK 0.0122 12 H -1.6067 4.2430 -1.2976 H 1 UNK 0.0618 13 H1 -1.6091 1.8201 -1.3313 H 1 UNK 0.0636 14 H2 1.6115 1.7781 1.3673 H 1 UNK 0.0636 15 H3 1.6236 4.2011 1.3919 H 1 UNK 0.0618 16 H4 0.0100 5.4469 0.0647 H 1 UNK 0.0618 17 H5 -1.9618 -0.3738 -0.3724 H 1 UNK 0.0464 18 H6 -1.0346 -0.1851 -1.7917 H 1 UNK 0.0464 19 H7 -0.0215 -2.2876 -1.5156 H 1 UNK 0.0281 20 H8 -1.3300 -2.6172 -0.4391 H 1 UNK 0.0281 21 H9 1.3199 -2.6119 0.3322 H 1 UNK 0.0281 22 H10 0.0281 -2.3533 1.4483 H 1 UNK 0.0281 23 H11 0.9556 -0.2523 1.7856 H 1 UNK 0.0464 24 H12 1.9716 -0.3686 0.4205 H 1 UNK 0.0464 @BOND 1 8 9 1 2 8 7 1 3 2 1 ar 4 2 3 ar 5 1 6 ar 6 9 10 1 7 7 3 1 8 7 11 1 9 3 4 ar 10 6 5 ar 11 10 11 1 12 4 5 ar 13 1 12 1 14 2 13 1 15 4 14 1 16 5 15 1 17 6 16 1 18 8 17 1 19 8 18 1 20 9 19 1 21 9 20 1 22 10 21 1 23 10 22 1 24 11 23 1 25 11 24 1 @MOLECULE FDBF04389 25 26 0 0 0 SMALL GASTEIGER @ATOM 1 C -4.9360 -0.1430 0.9450 C.ar 1 UNK -0.0617 2 C1 -4.7730 -0.5320 -0.3880 C.ar 1 UNK -0.0613 3 C2 -3.4950 -0.6380 -0.9420 C.ar 1 UNK -0.0533 4 C3 -2.3700 -0.3670 -0.1600 C.ar 1 UNK 0.0001 5 C4 -2.5280 0.0260 1.1720 C.ar 1 UNK -0.0533 6 C5 -3.8080 0.1460 1.7180 C.ar 1 UNK -0.0613 7 N -0.0040 0.2500 -0.0000 N.4 1 UNK 0.2325 8 C6 -0.9770 -0.5010 -0.7710 C.3 1 UNK 0.0034 9 C7 -0.5050 -1.9600 -0.6190 C.3 1 UNK -0.0006 10 C8 0.4890 -1.9770 0.5590 C.3 1 UNK -0.0071 11 C9 0.9660 -0.5250 0.7510 C.3 1 UNK -0.0329 12 H -5.8805 -0.0699 1.3544 H 1 UNK 0.0618 13 H1 -5.6017 -0.7421 -0.9661 H 1 UNK 0.0618 14 H2 -3.3821 -0.9166 -1.9293 H 1 UNK 0.0622 15 H3 -1.6987 0.2276 1.7522 H 1 UNK 0.0622 16 H4 -3.9215 0.4498 2.6977 H 1 UNK 0.0618 17 H5 -0.5164 0.8313 0.6633 H 1 UNK 0.2020 18 H6 0.5409 0.7704 -0.6875 H 1 UNK 0.2020 19 H7 -1.0406 -0.1649 -1.7849 H 1 UNK 0.0903 20 H8 -0.0215 -2.2876 -1.5156 H 1 UNK 0.0325 21 H9 -1.3300 -2.6172 -0.4391 H 1 UNK 0.0325 22 H10 1.3199 -2.6119 0.3322 H 1 UNK 0.0319 23 H11 0.0281 -2.3533 1.4483 H 1 UNK 0.0319 24 H12 0.9556 -0.2523 1.7856 H 1 UNK 0.0814 25 H13 1.9716 -0.3686 0.4205 H 1 UNK 0.0814 @BOND 1 3 2 ar 2 3 4 ar 3 8 9 1 4 8 4 1 5 8 7 1 6 9 10 1 7 2 1 ar 8 4 5 ar 9 7 11 1 10 10 11 1 11 1 6 ar 12 5 6 ar 13 1 12 1 14 2 13 1 15 3 14 1 16 5 15 1 17 6 16 1 18 7 17 1 19 7 18 1 20 8 19 1 21 9 20 1 22 9 21 1 23 10 22 1 24 10 23 1 25 11 24 1 26 11 25 1 @MOLECULE FDBF04390 29 30 0 0 0 SMALL GASTEIGER @ATOM 1 C -4.9360 -0.1430 0.9450 C.ar 1 UNK 0.0332 2 C1 -4.7730 -0.5320 -0.3880 C.ar 1 UNK -0.0400 3 C2 -3.4950 -0.6380 -0.9420 C.ar 1 UNK -0.0515 4 C3 -2.3700 -0.3670 -0.1600 C.ar 1 UNK 0.0002 5 C4 -2.5280 0.0260 1.1720 C.ar 1 UNK -0.0515 6 C5 -3.8080 0.1460 1.7180 C.ar 1 UNK -0.0400 7 N -6.2260 -0.0350 1.5270 N.am 1 UNK -0.2881 8 C6 -7.3370 -0.5450 0.9540 C.2 1 UNK 0.2041 9 O -7.3530 -1.1620 -0.0990 O.2 1 UNK -0.2792 10 N1 -0.0040 0.2500 -0.0000 N.4 1 UNK 0.2325 11 C7 -0.9770 -0.5010 -0.7710 C.3 1 UNK 0.0034 12 C8 -0.5050 -1.9600 -0.6190 C.3 1 UNK -0.0006 13 C9 0.4890 -1.9770 0.5590 C.3 1 UNK -0.0071 14 C10 0.9660 -0.5250 0.7510 C.3 1 UNK -0.0329 15 H -5.6017 -0.7421 -0.9661 H 1 UNK 0.0636 16 H1 -3.3821 -0.9166 -1.9293 H 1 UNK 0.0623 17 H2 -1.6987 0.2276 1.7522 H 1 UNK 0.0623 18 H3 -3.9215 0.4498 2.6977 H 1 UNK 0.0636 19 H4 -6.3147 0.4335 2.3883 H 1 UNK 0.1545 20 H5 -8.2360 -0.4032 1.4406 H 1 UNK 0.1255 21 H6 -0.5164 0.8313 0.6633 H 1 UNK 0.2020 22 H7 0.5409 0.7704 -0.6875 H 1 UNK 0.2020 23 H8 -1.0406 -0.1649 -1.7849 H 1 UNK 0.0903 24 H9 -0.0215 -2.2876 -1.5156 H 1 UNK 0.0325 25 H10 -1.3300 -2.6172 -0.4391 H 1 UNK 0.0325 26 H11 1.3199 -2.6119 0.3322 H 1 UNK 0.0319 27 H12 0.0281 -2.3533 1.4483 H 1 UNK 0.0319 28 H13 0.9556 -0.2523 1.7856 H 1 UNK 0.0814 29 H14 1.9716 -0.3686 0.4205 H 1 UNK 0.0814 @BOND 1 3 2 ar 2 3 4 ar 3 11 12 1 4 11 4 1 5 11 10 1 6 12 13 1 7 2 1 ar 8 4 5 ar 9 9 8 2 10 10 14 1 11 13 14 1 12 1 7 1 13 1 6 ar 14 8 7 am 15 5 6 ar 16 2 15 1 17 3 16 1 18 5 17 1 19 6 18 1 20 7 19 1 21 8 20 1 22 10 21 1 23 10 22 1 24 11 23 1 25 12 24 1 26 12 25 1 27 13 26 1 28 13 27 1 29 14 28 1 30 14 29 1 @MOLECULE FDBF04391 30 31 0 0 0 SMALL GASTEIGER @ATOM 1 C -8.6190 -0.3160 1.7080 C.3 1 UNK 0.1023 2 N -9.7030 -1.0890 1.1350 N.am 1 UNK -0.2925 3 C1 -10.1380 -2.2880 1.8210 C.3 1 UNK 0.0153 4 C2 -9.2830 -2.2680 3.1020 C.3 1 UNK -0.0350 5 C3 -8.4930 -0.9420 3.1120 C.3 1 UNK -0.0243 6 C4 -10.2800 -0.6900 -0.0210 C.2 1 UNK 0.2031 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 0.0334 9 C6 -4.7730 -0.5320 -0.3880 C.ar 1 UNK -0.0405 10 C7 -3.4950 -0.6380 -0.9420 C.ar 1 UNK -0.0600 11 C8 -2.3700 -0.3670 -0.1600 C.ar 1 UNK -0.0616 12 C9 -2.5280 0.0260 1.1720 C.ar 1 UNK -0.0600 13 C10 -3.8080 0.1460 1.7180 C.ar 1 UNK -0.0405 14 N1 -6.2260 -0.0350 1.5270 N.am 1 UNK -0.2840 15 C11 -7.3370 -0.5450 0.9540 C.2 1 UNK 0.2377 16 O1 -7.3530 -1.1620 -0.0990 O.2 1 UNK -0.2734 17 H -8.7985 0.7387 1.6946 H 1 UNK 0.0597 18 H1 -9.9385 -3.1618 1.2366 H 1 UNK 0.0465 19 H2 -11.1907 -2.3125 2.0111 H 1 UNK 0.0465 20 H3 -8.6060 -3.0966 3.1023 H 1 UNK 0.0281 21 H4 -9.9035 -2.3435 3.9704 H 1 UNK 0.0281 22 H5 -8.9017 -0.2789 3.8456 H 1 UNK 0.0288 23 H6 -7.4659 -1.1173 3.3554 H 1 UNK 0.0288 24 H7 -11.0576 -1.2455 -0.4106 H 1 UNK 0.1253 25 H8 -5.6017 -0.7421 -0.9661 H 1 UNK 0.0636 26 H9 -3.3821 -0.9166 -1.9293 H 1 UNK 0.0618 27 H10 -1.4248 -0.4567 -0.5645 H 1 UNK 0.0618 28 H11 -1.6987 0.2276 1.7522 H 1 UNK 0.0618 29 H12 -3.9215 0.4498 2.6977 H 1 UNK 0.0636 30 H13 -6.3147 0.4335 2.3883 H 1 UNK 0.1549 @BOND 1 10 9 ar 2 10 11 ar 3 7 6 2 4 9 8 ar 5 11 12 ar 6 16 15 2 7 6 2 am 8 8 14 1 9 8 13 ar 10 15 14 am 11 15 1 1 12 2 1 1 13 2 3 1 14 12 13 ar 15 1 5 1 16 3 4 1 17 4 5 1 18 1 17 1 19 3 18 1 20 3 19 1 21 4 20 1 22 4 21 1 23 5 22 1 24 5 23 1 25 6 24 1 26 9 25 1 27 10 26 1 28 11 27 1 29 12 28 1 30 13 29 1 31 14 30 1 @MOLECULE FDBF04392 38 40 0 0 0 SMALL GASTEIGER @ATOM 1 C -4.9360 -0.1430 0.9450 C.ar 1 UNK 0.0332 2 C1 -4.7730 -0.5320 -0.3880 C.ar 1 UNK -0.0402 3 C2 -3.4950 -0.6380 -0.9420 C.ar 1 UNK -0.0551 4 C3 -2.3700 -0.3670 -0.1600 C.ar 1 UNK -0.0270 5 C4 -2.5280 0.0260 1.1720 C.ar 1 UNK -0.0551 6 C5 -3.8080 0.1460 1.7180 C.ar 1 UNK -0.0402 7 N -6.2260 -0.0350 1.5270 N.am 1 UNK -0.2881 8 C6 -7.3370 -0.5450 0.9540 C.2 1 UNK 0.2041 9 O -7.3530 -1.1620 -0.0990 O.2 1 UNK -0.2792 10 C7 -0.9200 3.7210 -0.7310 C.ar 1 UNK -0.0600 11 C8 -0.9220 2.3240 -0.7490 C.ar 1 UNK -0.0406 12 C9 0.0000 1.6040 0.0160 C.ar 1 UNK 0.0302 13 C10 0.9270 2.3000 0.7980 C.ar 1 UNK -0.0406 14 C11 0.9330 3.6970 0.8140 C.ar 1 UNK -0.0600 15 C12 0.0080 4.4150 0.0510 C.ar 1 UNK -0.0616 16 N1 -0.0040 0.2500 -0.0000 N.pl3 1 UNK -0.3228 17 C13 -0.9770 -0.5010 -0.7710 C.3 1 UNK 0.0487 18 C14 -0.5050 -1.9600 -0.6190 C.3 1 UNK -0.0288 19 C15 0.4890 -1.9770 0.5590 C.3 1 UNK -0.0352 20 C16 0.9660 -0.5250 0.7510 C.3 1 UNK 0.0129 21 H -5.6017 -0.7421 -0.9661 H 1 UNK 0.0636 22 H1 -3.3821 -0.9166 -1.9293 H 1 UNK 0.0621 23 H2 -1.6987 0.2276 1.7522 H 1 UNK 0.0621 24 H3 -3.9215 0.4498 2.6977 H 1 UNK 0.0636 25 H4 -6.3147 0.4335 2.3883 H 1 UNK 0.1545 26 H5 -8.2360 -0.4032 1.4406 H 1 UNK 0.1255 27 H6 -1.6067 4.2430 -1.2976 H 1 UNK 0.0618 28 H7 -1.6091 1.8201 -1.3313 H 1 UNK 0.0636 29 H8 1.6115 1.7781 1.3673 H 1 UNK 0.0636 30 H9 1.6236 4.2011 1.3919 H 1 UNK 0.0618 31 H10 0.0100 5.4469 0.0647 H 1 UNK 0.0618 32 H11 -1.0406 -0.1649 -1.7849 H 1 UNK 0.0549 33 H12 -0.0215 -2.2876 -1.5156 H 1 UNK 0.0287 34 H13 -1.3300 -2.6172 -0.4391 H 1 UNK 0.0287 35 H14 1.3199 -2.6119 0.3322 H 1 UNK 0.0281 36 H15 0.0281 -2.3533 1.4483 H 1 UNK 0.0281 37 H16 0.9556 -0.2523 1.7856 H 1 UNK 0.0464 38 H17 1.9716 -0.3686 0.4205 H 1 UNK 0.0464 @BOND 1 3 2 ar 2 3 4 ar 3 17 18 1 4 17 4 1 5 17 16 1 6 11 10 ar 7 11 12 ar 8 10 15 ar 9 18 19 1 10 2 1 ar 11 4 5 ar 12 9 8 2 13 16 12 1 14 16 20 1 15 12 13 ar 16 15 14 ar 17 19 20 1 18 13 14 ar 19 1 7 1 20 1 6 ar 21 8 7 am 22 5 6 ar 23 2 21 1 24 3 22 1 25 5 23 1 26 6 24 1 27 7 25 1 28 8 26 1 29 10 27 1 30 11 28 1 31 13 29 1 32 14 30 1 33 15 31 1 34 17 32 1 35 18 33 1 36 18 34 1 37 19 35 1 38 19 36 1 39 20 37 1 40 20 38 1 @MOLECULE FDBF04394 33 34 0 0 0 SMALL GASTEIGER @ATOM 1 C -8.6190 -0.3160 1.7080 C.3 1 UNK 0.1025 2 N -9.7030 -1.0890 1.1350 N.am 1 UNK -0.2901 3 C1 -10.1380 -2.2880 1.8210 C.3 1 UNK 0.0155 4 C2 -9.2830 -2.2680 3.1020 C.3 1 UNK -0.0350 5 C3 -8.4930 -0.9420 3.1120 C.3 1 UNK -0.0243 6 C4 -10.2800 -0.6900 -0.0210 C.2 1 UNK 0.2131 7 O -9.9080 0.3080 -0.6170 O.2 1 UNK -0.2759 8 C5 -11.4100 -1.4750 -0.6340 C.3 1 UNK 0.0124 9 C6 -4.9360 -0.1430 0.9450 C.ar 1 UNK 0.0334 10 C7 -4.7730 -0.5320 -0.3880 C.ar 1 UNK -0.0405 11 C8 -3.4950 -0.6380 -0.9420 C.ar 1 UNK -0.0600 12 C9 -2.3700 -0.3670 -0.1600 C.ar 1 UNK -0.0616 13 C10 -2.5280 0.0260 1.1720 C.ar 1 UNK -0.0600 14 C11 -3.8080 0.1460 1.7180 C.ar 1 UNK -0.0405 15 N1 -6.2260 -0.0350 1.5270 N.am 1 UNK -0.2840 16 C12 -7.3370 -0.5450 0.9540 C.2 1 UNK 0.2377 17 O1 -7.3530 -1.1620 -0.0990 O.2 1 UNK -0.2734 18 H -8.7985 0.7387 1.6946 H 1 UNK 0.0597 19 H1 -9.9385 -3.1618 1.2366 H 1 UNK 0.0465 20 H2 -11.1907 -2.3125 2.0111 H 1 UNK 0.0465 21 H3 -8.6060 -3.0966 3.1023 H 1 UNK 0.0281 22 H4 -9.9035 -2.3435 3.9704 H 1 UNK 0.0281 23 H5 -8.9017 -0.2789 3.8456 H 1 UNK 0.0288 24 H6 -7.4659 -1.1173 3.3554 H 1 UNK 0.0288 25 H7 -11.7257 -0.9986 -1.5386 H 1 UNK 0.0323 26 H8 -12.2297 -1.5156 0.0526 H 1 UNK 0.0323 27 H9 -11.0773 -2.4684 -0.8515 H 1 UNK 0.0323 28 H10 -5.6017 -0.7421 -0.9661 H 1 UNK 0.0636 29 H11 -3.3821 -0.9166 -1.9293 H 1 UNK 0.0618 30 H12 -1.4248 -0.4567 -0.5645 H 1 UNK 0.0618 31 H13 -1.6987 0.2276 1.7522 H 1 UNK 0.0618 32 H14 -3.9215 0.4498 2.6977 H 1 UNK 0.0636 33 H15 -6.3147 0.4335 2.3883 H 1 UNK 0.1549 @BOND 1 11 10 ar 2 11 12 ar 3 8 6 1 4 7 6 2 5 10 9 ar 6 12 13 ar 7 17 16 2 8 6 2 am 9 9 15 1 10 9 14 ar 11 16 15 am 12 16 1 1 13 2 1 1 14 2 3 1 15 13 14 ar 16 1 5 1 17 3 4 1 18 4 5 1 19 1 18 1 20 3 19 1 21 3 20 1 22 4 21 1 23 4 22 1 24 5 23 1 25 5 24 1 26 8 25 1 27 8 26 1 28 8 27 1 29 10 28 1 30 11 29 1 31 12 30 1 32 13 31 1 33 14 32 1 34 15 33 1 @MOLECULE FDBF04395 47 49 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.7490 0.2760 0.4780 C.3 1 UNK -0.0350 2 C1 -0.9710 -0.1080 1.7560 C.3 1 UNK -0.0243 3 C2 0.1340 0.9540 1.9200 C.3 1 UNK 0.1022 4 N -0.4100 2.0400 1.1280 N.am 1 UNK -0.2899 5 C3 -1.6230 1.8070 0.3700 C.3 1 UNK 0.0155 6 C4 0.2420 3.2210 1.0400 C.2 1 UNK 0.2162 7 O 1.2500 3.4700 1.6820 O.2 1 UNK -0.2756 8 C5 -0.2990 4.2520 0.0870 C.3 1 UNK 0.0242 9 C6 0.6820 5.4140 -0.1680 C.3 1 UNK -0.0448 10 C7 1.9600 4.8820 -0.8470 C.3 1 UNK -0.0526 11 C8 1.6140 4.2870 -2.2260 C.3 1 UNK -0.0528 12 C9 2.8610 3.6190 -2.8360 C.3 1 UNK -0.0496 13 C10 3.0620 2.2180 -2.2290 C.3 1 UNK -0.0348 14 C11 4.5330 1.9310 -2.1200 C.2 1 UNK -0.0876 15 C12 5.1490 1.8560 -0.9360 C.2 1 UNK -0.0830 16 C13 4.3930 2.0540 0.3460 C.3 1 UNK -0.0028 17 C14 3.8020 0.8050 1.0250 C.3 1 UNK 0.0300 18 N1 2.5590 1.0510 1.7360 N.am 1 UNK -0.3103 19 C15 1.4150 0.5100 1.2680 C.2 1 UNK 0.2338 20 O1 1.3760 -0.2880 0.3460 O.2 1 UNK -0.2738 21 C16 5.0650 1.4690 1.6060 C.3 1 UNK -0.0260 22 H -2.7764 -0.0103 0.5644 H 1 UNK 0.0281 23 H1 -1.3616 -0.2182 -0.3884 H 1 UNK 0.0281 24 H2 -0.5381 -1.0806 1.6489 H 1 UNK 0.0288 25 H3 -1.6141 -0.1378 2.6107 H 1 UNK 0.0288 26 H4 0.3604 1.1754 2.9421 H 1 UNK 0.0597 27 H5 -2.4628 2.3023 0.8108 H 1 UNK 0.0465 28 H6 -1.5934 2.1770 -0.6336 H 1 UNK 0.0465 29 H7 -1.2027 4.6529 0.4962 H 1 UNK 0.0358 30 H8 -0.4656 3.7637 -0.8504 H 1 UNK 0.0358 31 H9 0.9397 5.8718 0.7641 H 1 UNK 0.0270 32 H10 0.2165 6.1341 -0.8080 H 1 UNK 0.0270 33 H11 2.3980 4.1229 -0.2331 H 1 UNK 0.0265 34 H12 2.6518 5.6881 -0.9752 H 1 UNK 0.0265 35 H13 1.2765 5.0680 -2.8749 H 1 UNK 0.0265 36 H14 0.8427 3.5545 -2.1104 H 1 UNK 0.0265 37 H15 3.7214 4.2207 -2.6296 H 1 UNK 0.0268 38 H16 2.7264 3.5262 -3.8934 H 1 UNK 0.0268 39 H17 2.6006 1.4861 -2.8585 H 1 UNK 0.0307 40 H18 2.6163 2.1809 -1.2569 H 1 UNK 0.0307 41 H19 5.0822 1.7880 -2.9820 H 1 UNK 0.0569 42 H20 6.1614 1.6586 -0.9025 H 1 UNK 0.0572 43 H21 3.9943 3.0037 0.0561 H 1 UNK 0.0361 44 H22 3.5561 -0.1921 0.7245 H 1 UNK 0.0504 45 H23 2.5516 1.6057 2.5493 H 1 UNK 0.1490 46 H24 5.0128 1.9976 2.5348 H 1 UNK 0.0289 47 H25 6.0512 1.1347 1.8522 H 1 UNK 0.0289 @BOND 1 1 2 1 2 1 5 1 3 2 3 1 4 3 4 1 5 3 19 1 6 4 5 1 7 4 6 am 8 6 7 2 9 6 8 1 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 18 1 21 17 21 1 22 18 19 am 23 19 20 2 24 1 22 1 25 1 23 1 26 2 24 1 27 2 25 1 28 3 26 1 29 5 27 1 30 5 28 1 31 8 29 1 32 8 30 1 33 9 31 1 34 9 32 1 35 10 33 1 36 10 34 1 37 11 35 1 38 11 36 1 39 12 37 1 40 12 38 1 41 13 39 1 42 13 40 1 43 14 41 1 44 15 42 1 45 16 43 1 46 17 44 1 47 18 45 1 48 21 46 1 49 21 47 1 @MOLECULE FDBF04396 16 16 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.1250 -2.2120 -0.8620 C.ar 1 UNK 0.1270 2 C1 1.0700 -2.8600 -0.5660 C.ar 1 UNK -0.0196 3 C2 1.0610 -4.2210 -0.2600 C.ar 1 UNK -0.0583 4 C3 -0.1420 -4.9260 -0.2520 C.ar 1 UNK -0.0615 5 C4 -1.3370 -4.2700 -0.5490 C.ar 1 UNK -0.0583 6 C5 -1.3290 -2.9090 -0.8550 C.ar 1 UNK -0.0196 7 P 1.2060 0.0590 -1.2080 P.3 1 UNK 0.2144 8 O -0.1160 -0.8760 -1.1620 O.3 1 UNK -0.4489 9 O1 2.1690 -0.3960 -2.2740 O.3 1 UNK -0.3423 10 H 1.9591 -2.3362 -0.5728 H 1 UNK 0.0654 11 H1 1.9448 -4.7061 -0.0395 H 1 UNK 0.0619 12 H2 -0.1484 -5.9330 -0.0264 H 1 UNK 0.0618 13 H3 -2.2273 -4.7919 -0.5423 H 1 UNK 0.0619 14 H4 -2.2117 -2.4217 -1.0751 H 1 UNK 0.0654 15 H5 0.8264 1.3591 -1.4724 H 1 UNK 0.1331 16 H6 2.4410 -1.3098 -2.0953 H 1 UNK 0.2177 @BOND 1 9 7 1 2 7 8 1 3 8 1 1 4 1 6 ar 5 1 2 ar 6 6 5 ar 7 2 3 ar 8 5 4 ar 9 3 4 ar 10 2 10 1 11 3 11 1 12 4 12 1 13 5 13 1 14 6 14 1 15 7 15 1 16 9 16 1 @MOLECULE FDBF04397 19 19 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.4900 1.6500 -1.6570 C.3 1 UNK 0.0172 2 C1 -0.1250 -2.2120 -0.8620 C.ar 1 UNK 0.1272 3 C2 1.0700 -2.8600 -0.5660 C.ar 1 UNK -0.0196 4 C3 1.0610 -4.2210 -0.2600 C.ar 1 UNK -0.0583 5 C4 -0.1420 -4.9260 -0.2520 C.ar 1 UNK -0.0615 6 C5 -1.3370 -4.2700 -0.5490 C.ar 1 UNK -0.0583 7 C6 -1.3290 -2.9090 -0.8550 C.ar 1 UNK -0.0196 8 P 1.2060 0.0590 -1.2080 P.3 1 UNK 0.2261 9 O -0.1160 -0.8760 -1.1620 O.3 1 UNK -0.4467 10 O1 2.1690 -0.3960 -2.2740 O.3 1 UNK -0.3403 11 H 1.2659 2.3836 -1.7258 H 1 UNK 0.0332 12 H1 -0.2163 1.9468 -0.9101 H 1 UNK 0.0332 13 H2 -0.0048 1.5645 -2.6019 H 1 UNK 0.0332 14 H3 1.9591 -2.3362 -0.5728 H 1 UNK 0.0654 15 H4 1.9448 -4.7061 -0.0395 H 1 UNK 0.0619 16 H5 -0.1484 -5.9330 -0.0264 H 1 UNK 0.0618 17 H6 -2.2273 -4.7919 -0.5423 H 1 UNK 0.0619 18 H7 -2.2117 -2.4217 -1.0751 H 1 UNK 0.0654 19 H8 2.9473 0.1830 -2.2751 H 1 UNK 0.2179 @BOND 1 10 8 1 2 1 8 1 3 8 9 1 4 9 2 1 5 2 7 ar 6 2 3 ar 7 7 6 ar 8 3 4 ar 9 6 5 ar 10 4 5 ar 11 1 11 1 12 1 12 1 13 1 13 1 14 3 14 1 15 4 15 1 16 5 16 1 17 6 17 1 18 7 18 1 19 10 19 1 @MOLECULE FDBF04398 21 21 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.4900 1.6500 -1.6570 C.3 1 UNK 0.0374 2 N 1.7740 0.2300 0.3380 N.3 1 UNK -0.2499 3 C1 -0.1250 -2.2120 -0.8620 C.ar 1 UNK 0.1290 4 C2 1.0700 -2.8600 -0.5660 C.ar 1 UNK -0.0195 5 C3 1.0610 -4.2210 -0.2600 C.ar 1 UNK -0.0583 6 C4 -0.1420 -4.9260 -0.2520 C.ar 1 UNK -0.0615 7 C5 -1.3370 -4.2700 -0.5490 C.ar 1 UNK -0.0583 8 C6 -1.3290 -2.9090 -0.8550 C.ar 1 UNK -0.0195 9 P 1.2060 0.0590 -1.2080 P.3 1 UNK 0.3134 10 O -0.1160 -0.8760 -1.1620 O.3 1 UNK -0.4322 11 O1 2.1690 -0.3960 -2.2740 O.2 1 UNK -0.2595 12 H 0.1040 1.5989 -2.6536 H 1 UNK 0.0352 13 H1 1.2437 2.4078 -1.6049 H 1 UNK 0.0352 14 H2 -0.3029 1.8883 -0.9792 H 1 UNK 0.0352 15 H3 2.6083 0.8168 0.3308 H 1 UNK 0.1286 16 H4 2.0069 -0.6874 0.7181 H 1 UNK 0.1286 17 H5 1.9591 -2.3362 -0.5728 H 1 UNK 0.0654 18 H6 1.9448 -4.7061 -0.0395 H 1 UNK 0.0619 19 H7 -0.1484 -5.9330 -0.0264 H 1 UNK 0.0618 20 H8 -2.2273 -4.7919 -0.5423 H 1 UNK 0.0619 21 H9 -2.2117 -2.4217 -1.0751 H 1 UNK 0.0654 @BOND 1 11 9 2 2 1 9 1 3 9 10 1 4 9 2 1 5 10 3 1 6 3 8 ar 7 3 4 ar 8 8 7 ar 9 4 5 ar 10 7 6 ar 11 5 6 ar 12 1 12 1 13 1 13 1 14 1 14 1 15 2 15 1 16 2 16 1 17 4 17 1 18 5 18 1 19 6 19 1 20 7 20 1 21 8 21 1 @MOLECULE FDBF04399 17 16 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.4900 1.6500 -1.6570 C.3 1 UNK 0.0265 2 P 1.2060 0.0590 -1.2080 P.3 1 UNK 0.2663 3 O -0.1160 -0.8760 -1.1620 O.3 1 UNK -0.3329 4 O1 2.1690 -0.3960 -2.2740 O.2 1 UNK -0.2735 5 N 1.7740 0.2300 0.3380 N.3 1 UNK -0.2458 6 C1 2.9760 1.0130 0.5730 C.3 1 UNK 0.0013 7 C2 2.9280 1.6250 1.9660 C.3 1 UNK -0.0521 8 H 0.1040 1.5989 -2.6536 H 1 UNK 0.0341 9 H1 1.2437 2.4078 -1.6049 H 1 UNK 0.0341 10 H2 -0.3029 1.8883 -0.9792 H 1 UNK 0.0341 11 H3 -0.4642 -0.9881 -2.0604 H 1 UNK 0.2188 12 H4 1.9564 -0.7086 0.6933 H 1 UNK 0.1313 13 H5 3.0397 1.7936 -0.1560 H 1 UNK 0.0426 14 H6 3.8329 0.3770 0.4957 H 1 UNK 0.0426 15 H7 2.0719 2.2618 2.0465 H 1 UNK 0.0242 16 H8 3.8158 2.1980 2.1346 H 1 UNK 0.0242 17 H9 2.8626 0.8454 2.6960 H 1 UNK 0.0242 @BOND 1 4 2 2 2 1 2 1 3 2 3 1 4 2 5 1 5 5 6 1 6 6 7 1 7 1 8 1 8 1 9 1 9 1 10 1 10 3 11 1 11 5 12 1 12 6 13 1 13 6 14 1 14 7 15 1 15 7 16 1 16 7 17 1 @MOLECULE FDBF04400 30 32 0 0 0 SMALL GASTEIGER @ATOM 1 C 14.1540 -5.3080 -0.2110 C.3 1 UNK 0.1132 2 C1 15.3120 -4.2880 -0.3470 C.3 1 UNK 0.0303 3 C2 16.6770 -4.9700 -0.6060 C.3 1 UNK 0.0137 4 C3 16.6590 -5.8140 -1.9040 C.3 1 UNK 0.1332 5 C4 16.2110 -7.2520 -1.3870 C.3 1 UNK 0.1332 6 C5 16.0320 -7.0350 0.1350 C.3 1 UNK 0.0137 7 C6 14.5850 -6.6170 0.4910 C.3 1 UNK 0.0303 8 N 16.9590 -5.9390 0.4670 N.4 1 UNK 0.2473 9 C7 16.7450 -5.3730 1.8120 C.3 1 UNK -0.0408 10 O 15.4230 -6.4120 -2.1870 O.3 1 UNK -0.3566 11 O1 13.0460 -4.7340 0.4980 O.3 1 UNK -0.4631 12 C8 12.4400 -3.7570 -0.1870 C.2 1 UNK 0.2945 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 -0.0408 15 H 13.8589 -5.5541 -1.2096 H 1 UNK 0.0738 16 H1 15.0963 -3.6313 -1.1638 H 1 UNK 0.0357 17 H2 15.3857 -3.7554 0.5781 H 1 UNK 0.0357 18 H3 17.4008 -4.1842 -0.6653 H 1 UNK 0.0880 19 H4 17.3869 -5.3181 -2.5116 H 1 UNK 0.0681 20 H5 16.4616 -8.2907 -1.4428 H 1 UNK 0.0681 21 H6 16.2279 -7.9353 0.6790 H 1 UNK 0.0880 22 H7 13.9192 -7.4003 0.1941 H 1 UNK 0.0357 23 H8 14.5476 -6.4460 1.5466 H 1 UNK 0.0357 24 H9 15.7303 -5.0461 1.9041 H 1 UNK 0.0778 25 H10 17.4023 -4.5413 1.9577 H 1 UNK 0.0778 26 H11 16.9472 -6.1209 2.5500 H 1 UNK 0.0778 27 H12 11.6440 -3.2735 0.2576 H 1 UNK 0.1512 28 H13 18.5382 -6.7955 -0.6038 H 1 UNK 0.0778 29 H14 18.5570 -7.1238 1.1123 H 1 UNK 0.0778 30 H15 19.0121 -5.5442 0.5200 H 1 UNK 0.0778 @BOND 1 10 4 1 2 10 5 1 3 4 5 1 4 4 3 1 5 5 6 1 6 13 12 2 7 3 2 1 8 3 8 1 9 2 1 1 10 1 7 1 11 1 11 1 12 12 11 1 13 6 8 1 14 6 7 1 15 14 8 1 16 8 9 1 17 1 15 1 18 2 16 1 19 2 17 1 20 3 18 1 21 4 19 1 22 5 20 1 23 6 21 1 24 7 22 1 25 7 23 1 26 9 24 1 27 9 25 1 28 9 26 1 29 12 27 1 30 14 28 1 31 14 29 1 32 14 30 1 @MOLECULE FDBF04401 33 35 0 0 0 SMALL GASTEIGER @ATOM 1 C 14.1540 -5.3080 -0.2110 C.3 1 UNK 0.1132 2 C1 15.3120 -4.2880 -0.3470 C.3 1 UNK 0.0303 3 C2 16.6770 -4.9700 -0.6060 C.3 1 UNK 0.0139 4 C3 16.6590 -5.8140 -1.9040 C.3 1 UNK 0.1332 5 C4 16.2110 -7.2520 -1.3870 C.3 1 UNK 0.1332 6 C5 16.0320 -7.0350 0.1350 C.3 1 UNK 0.0139 7 C6 14.5850 -6.6170 0.4910 C.3 1 UNK 0.0303 8 N 16.9590 -5.9390 0.4670 N.4 1 UNK 0.2492 9 C7 16.7450 -5.3730 1.8120 C.3 1 UNK -0.0406 10 O 15.4230 -6.4120 -2.1870 O.3 1 UNK -0.3566 11 O1 13.0460 -4.7340 0.4980 O.3 1 UNK -0.4631 12 C8 12.4400 -3.7570 -0.1870 C.2 1 UNK 0.2945 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 -0.0325 16 H 13.8589 -5.5541 -1.2096 H 1 UNK 0.0738 17 H1 15.0963 -3.6313 -1.1638 H 1 UNK 0.0357 18 H2 15.3857 -3.7554 0.5781 H 1 UNK 0.0357 19 H3 17.4008 -4.1842 -0.6653 H 1 UNK 0.0880 20 H4 17.3869 -5.3181 -2.5116 H 1 UNK 0.0681 21 H5 16.4616 -8.2907 -1.4428 H 1 UNK 0.0681 22 H6 16.2279 -7.9353 0.6790 H 1 UNK 0.0880 23 H7 13.9192 -7.4003 0.1941 H 1 UNK 0.0357 24 H8 14.5476 -6.4460 1.5466 H 1 UNK 0.0357 25 H9 15.7303 -5.0461 1.9041 H 1 UNK 0.0778 26 H10 17.4023 -4.5413 1.9577 H 1 UNK 0.0778 27 H11 16.9472 -6.1209 2.5500 H 1 UNK 0.0778 28 H12 11.6440 -3.2735 0.2576 H 1 UNK 0.1512 29 H13 19.6902 -7.8626 1.1831 H 1 UNK 0.0281 30 H14 18.0364 -8.4029 1.0212 H 1 UNK 0.0281 31 H15 18.4743 -7.3028 2.3062 H 1 UNK 0.0281 32 H16 19.0009 -5.5666 0.6404 H 1 UNK 0.0812 33 H17 18.5384 -6.6915 -0.6418 H 1 UNK 0.0812 @BOND 1 10 4 1 2 10 5 1 3 4 5 1 4 4 3 1 5 5 6 1 6 13 12 2 7 3 2 1 8 3 8 1 9 2 1 1 10 1 7 1 11 1 11 1 12 12 11 1 13 6 8 1 14 6 7 1 15 15 8 1 16 15 14 1 17 8 9 1 18 1 16 1 19 2 17 1 20 2 18 1 21 3 19 1 22 4 20 1 23 5 21 1 24 6 22 1 25 7 23 1 26 7 24 1 27 9 25 1 28 9 26 1 29 9 27 1 30 12 28 1 31 14 29 1 32 14 30 1 33 14 31 1 34 15 32 1 35 15 33 1 @MOLECULE FDBF04402 33 35 0 0 0 SMALL GASTEIGER @ATOM 1 C 11.2930 -3.1080 0.5390 C.3 1 UNK 0.0332 2 C1 14.1540 -5.3080 -0.2110 C.3 1 UNK 0.1134 3 C2 15.3120 -4.2880 -0.3470 C.3 1 UNK 0.0303 4 C3 16.6770 -4.9700 -0.6060 C.3 1 UNK 0.0137 5 C4 16.6590 -5.8140 -1.9040 C.3 1 UNK 0.1332 6 C5 16.2110 -7.2520 -1.3870 C.3 1 UNK 0.1332 7 C6 16.0320 -7.0350 0.1350 C.3 1 UNK 0.0137 8 C7 14.5850 -6.6170 0.4910 C.3 1 UNK 0.0303 9 N 16.9590 -5.9390 0.4670 N.4 1 UNK 0.2473 10 C8 16.7450 -5.3730 1.8120 C.3 1 UNK -0.0408 11 O 15.4230 -6.4120 -2.1870 O.3 1 UNK -0.3566 12 O1 13.0460 -4.7340 0.4980 O.3 1 UNK -0.4611 13 C9 12.4400 -3.7570 -0.1870 C.2 1 UNK 0.3042 14 O2 12.7740 -3.4040 -1.3080 O.2 1 UNK -0.2512 15 C10 18.3630 -6.3810 0.3670 C.3 1 UNK -0.0408 16 H 10.8684 -2.3428 -0.0767 H 1 UNK 0.0342 17 H1 11.6472 -2.6759 1.4515 H 1 UNK 0.0342 18 H2 10.5477 -3.8437 0.7585 H 1 UNK 0.0342 19 H3 13.8589 -5.5541 -1.2096 H 1 UNK 0.0738 20 H4 15.0963 -3.6313 -1.1638 H 1 UNK 0.0357 21 H5 15.3857 -3.7554 0.5781 H 1 UNK 0.0357 22 H6 17.4008 -4.1842 -0.6653 H 1 UNK 0.0880 23 H7 17.3869 -5.3181 -2.5116 H 1 UNK 0.0681 24 H8 16.4616 -8.2907 -1.4428 H 1 UNK 0.0681 25 H9 16.2279 -7.9353 0.6790 H 1 UNK 0.0880 26 H10 13.9192 -7.4003 0.1941 H 1 UNK 0.0357 27 H11 14.5476 -6.4460 1.5466 H 1 UNK 0.0357 28 H12 15.7303 -5.0461 1.9041 H 1 UNK 0.0778 29 H13 17.4023 -4.5413 1.9577 H 1 UNK 0.0778 30 H14 16.9472 -6.1209 2.5500 H 1 UNK 0.0778 31 H15 18.5382 -6.7955 -0.6038 H 1 UNK 0.0778 32 H16 18.5570 -7.1238 1.1123 H 1 UNK 0.0778 33 H17 19.0121 -5.5442 0.5200 H 1 UNK 0.0778 @BOND 1 11 5 1 2 11 6 1 3 5 6 1 4 5 4 1 5 6 7 1 6 14 13 2 7 4 3 1 8 4 9 1 9 3 2 1 10 2 8 1 11 2 12 1 12 13 12 1 13 13 1 1 14 7 9 1 15 7 8 1 16 15 9 1 17 9 10 1 18 1 16 1 19 1 17 1 20 1 18 1 21 2 19 1 22 3 20 1 23 3 21 1 24 4 22 1 25 5 23 1 26 6 24 1 27 7 25 1 28 8 26 1 29 8 27 1 30 10 28 1 31 10 29 1 32 10 30 1 33 15 31 1 34 15 32 1 35 15 33 1 @MOLECULE FDBF04403 36 38 0 0 0 SMALL GASTEIGER @ATOM 1 C 11.2930 -3.1080 0.5390 C.3 1 UNK 0.0332 2 C1 14.1540 -5.3080 -0.2110 C.3 1 UNK 0.1134 3 C2 15.3120 -4.2880 -0.3470 C.3 1 UNK 0.0303 4 C3 16.6770 -4.9700 -0.6060 C.3 1 UNK 0.0139 5 C4 16.6590 -5.8140 -1.9040 C.3 1 UNK 0.1332 6 C5 16.2110 -7.2520 -1.3870 C.3 1 UNK 0.1332 7 C6 16.0320 -7.0350 0.1350 C.3 1 UNK 0.0139 8 C7 14.5850 -6.6170 0.4910 C.3 1 UNK 0.0303 9 N 16.9590 -5.9390 0.4670 N.4 1 UNK 0.2492 10 C8 16.7450 -5.3730 1.8120 C.3 1 UNK -0.0406 11 O 15.4230 -6.4120 -2.1870 O.3 1 UNK -0.3566 12 O1 13.0460 -4.7340 0.4980 O.3 1 UNK -0.4611 13 C9 12.4400 -3.7570 -0.1870 C.2 1 UNK 0.3042 14 O2 12.7740 -3.4040 -1.3080 O.2 1 UNK -0.2512 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 -0.0325 17 H 10.8684 -2.3428 -0.0767 H 1 UNK 0.0342 18 H1 11.6472 -2.6759 1.4515 H 1 UNK 0.0342 19 H2 10.5477 -3.8437 0.7585 H 1 UNK 0.0342 20 H3 13.8589 -5.5541 -1.2096 H 1 UNK 0.0738 21 H4 15.0963 -3.6313 -1.1638 H 1 UNK 0.0357 22 H5 15.3857 -3.7554 0.5781 H 1 UNK 0.0357 23 H6 17.4008 -4.1842 -0.6653 H 1 UNK 0.0880 24 H7 17.3869 -5.3181 -2.5116 H 1 UNK 0.0681 25 H8 16.4616 -8.2907 -1.4428 H 1 UNK 0.0681 26 H9 16.2279 -7.9353 0.6790 H 1 UNK 0.0880 27 H10 13.9192 -7.4003 0.1941 H 1 UNK 0.0357 28 H11 14.5476 -6.4460 1.5466 H 1 UNK 0.0357 29 H12 15.7303 -5.0461 1.9041 H 1 UNK 0.0778 30 H13 17.4023 -4.5413 1.9577 H 1 UNK 0.0778 31 H14 16.9472 -6.1209 2.5500 H 1 UNK 0.0778 32 H15 19.6902 -7.8626 1.1831 H 1 UNK 0.0281 33 H16 18.0364 -8.4029 1.0212 H 1 UNK 0.0281 34 H17 18.4743 -7.3028 2.3062 H 1 UNK 0.0281 35 H18 19.0009 -5.5666 0.6404 H 1 UNK 0.0812 36 H19 18.5384 -6.6915 -0.6418 H 1 UNK 0.0812 @BOND 1 11 5 1 2 11 6 1 3 5 6 1 4 5 4 1 5 6 7 1 6 14 13 2 7 4 3 1 8 4 9 1 9 3 2 1 10 2 8 1 11 2 12 1 12 13 12 1 13 13 1 1 14 7 9 1 15 7 8 1 16 16 9 1 17 16 15 1 18 9 10 1 19 1 17 1 20 1 18 1 21 1 19 1 22 2 20 1 23 3 21 1 24 3 22 1 25 4 23 1 26 5 24 1 27 6 25 1 28 7 26 1 29 8 27 1 30 8 28 1 31 10 29 1 32 10 30 1 33 10 31 1 34 15 32 1 35 15 33 1 36 15 34 1 37 16 35 1 38 16 36 1 @MOLECULE FDBF04404 20 20 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.9620 1.1800 -2.0850 O.2 1 UNK -0.2705 2 C 0.1060 1.7790 -2.1200 C.2 1 UNK 0.2405 3 N 1.3650 1.2870 -1.7550 N.am 1 UNK -0.2820 4 C1 0.1850 3.1930 -2.5880 C.2 1 UNK -0.0066 5 C2 -0.9160 3.8410 -2.9810 C.2 1 UNK -0.0938 6 C3 2.9990 -0.3240 -0.9510 C.ar 1 UNK -0.0405 7 C4 1.6840 0.0140 -1.2730 C.ar 1 UNK 0.0337 8 C5 0.6640 -0.9230 -1.1150 C.ar 1 UNK -0.0405 9 C6 0.9580 -2.2000 -0.6340 C.ar 1 UNK -0.0600 10 C7 2.2720 -2.5380 -0.3130 C.ar 1 UNK -0.0616 11 C8 3.2930 -1.6000 -0.4710 C.ar 1 UNK -0.0600 12 H 2.1179 1.9143 -1.8493 H 1 UNK 0.1551 13 H1 1.0973 3.6750 -2.6085 H 1 UNK 0.0663 14 H2 -1.8305 3.3630 -2.9622 H 1 UNK 0.0536 15 H3 -0.8516 4.8193 -3.3033 H 1 UNK 0.0536 16 H4 3.7538 0.3700 -1.0680 H 1 UNK 0.0636 17 H5 -0.3083 -0.6726 -1.3536 H 1 UNK 0.0636 18 H6 0.2030 -2.8936 -0.5160 H 1 UNK 0.0618 19 H7 2.4896 -3.4824 0.0416 H 1 UNK 0.0618 20 H8 4.2654 -1.8504 -0.2327 H 1 UNK 0.0618 @BOND 1 5 4 2 2 4 2 1 3 2 1 2 4 2 3 am 5 3 7 1 6 7 8 ar 7 7 6 ar 8 8 9 ar 9 6 11 ar 10 9 10 ar 11 11 10 ar 12 3 12 1 13 4 13 1 14 5 14 1 15 5 15 1 16 6 16 1 17 8 17 1 18 9 18 1 19 10 19 1 20 11 20 1 @MOLECULE FDBF04405 27 29 0 0 0 SMALL GASTEIGER @ATOM 1 N -5.1890 1.3570 0.4450 N.4 1 UNK -0.3490 2 C -4.0140 1.8810 0.9360 C.3 1 UNK 0.0495 3 C1 -3.0780 0.8450 0.9540 C.3 1 UNK 0.0090 4 C2 -3.7310 -0.3170 0.4570 C.3 1 UNK 0.0256 5 C3 -5.0270 0.0290 0.1530 C.3 1 UNK 0.0146 6 C4 -1.7750 1.1160 1.4180 C.3 1 UNK -0.0519 7 C5 -1.4590 2.4110 1.8470 C.3 1 UNK -0.0611 8 C6 -2.4140 3.4250 1.8180 C.3 1 UNK -0.0598 9 C7 -3.7120 3.1800 1.3610 C.3 1 UNK -0.0376 10 C8 -6.4230 2.0890 0.2600 C.3 1 UNK 0.0119 11 N1 -1.9100 -1.7420 -0.0110 N.3 1 UNK -0.2354 12 C9 -3.2270 -1.6470 0.2680 C.3 1 UNK 0.0762 13 C10 -4.0690 -2.7350 0.3730 C.3 1 UNK -0.0175 14 C11 -3.4800 -3.9670 0.1730 C.3 1 UNK 0.0313 15 N2 -2.1720 -4.1360 -0.1080 N.3 1 UNK -0.2437 16 C12 -1.4560 -2.9980 -0.1850 C.3 1 UNK 0.1166 17 H -5.7500 -0.6012 -0.2280 H 1 UNK 0.0816 18 H1 -1.0628 0.3695 1.4413 H 1 UNK 0.0624 19 H2 -0.5072 2.6168 2.1888 H 1 UNK 0.0618 20 H3 -2.1590 4.3721 2.1390 H 1 UNK 0.0618 21 H4 -4.4214 3.9291 1.3378 H 1 UNK 0.0638 22 H5 -7.1706 1.4336 -0.1354 H 1 UNK 0.0456 23 H6 -6.2597 2.8967 -0.4225 H 1 UNK 0.0456 24 H7 -6.7514 2.4781 1.2011 H 1 UNK 0.0456 25 H8 -5.0735 -2.6341 0.5871 H 1 UNK 0.0654 26 H9 -4.0749 -4.8074 0.2425 H 1 UNK 0.0831 27 H10 -0.4518 -3.0992 -0.4004 H 1 UNK 0.1047 @BOND 1 16 15 1 2 16 11 1 3 15 14 1 4 11 12 1 5 5 1 1 6 5 4 1 7 14 13 1 8 10 1 1 9 12 13 1 10 12 4 1 11 1 2 1 12 4 3 1 13 2 3 1 14 2 9 1 15 3 6 1 16 9 8 1 17 6 7 1 18 8 7 1 19 5 17 1 20 6 18 1 21 7 19 1 22 8 20 1 23 9 21 1 24 10 22 1 25 10 23 1 26 10 24 1 27 13 25 1 28 14 26 1 29 16 27 1 @MOLECULE FDBF04406 19 19 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.9990 -0.3240 -0.9510 C.ar 1 UNK 0.0270 2 C1 1.6840 0.0140 -1.2730 C.ar 1 UNK -0.0391 3 C2 0.6640 -0.9230 -1.1150 C.ar 1 UNK -0.0393 4 C3 0.9580 -2.2000 -0.6340 C.ar 1 UNK 0.0247 5 C4 2.2720 -2.5380 -0.3130 C.ar 1 UNK -0.0393 6 C5 3.2930 -1.6000 -0.4710 C.ar 1 UNK -0.0391 7 N 4.0480 0.6100 -1.1050 N.pl3 1 UNK -0.3469 8 C6 4.7740 0.6960 -2.3550 C.3 1 UNK -0.0024 9 N1 -0.0810 -3.1360 -0.4780 N.pl3 1 UNK -0.3580 10 H 1.4664 0.9582 -1.6283 H 1 UNK 0.0637 11 H1 -0.3083 -0.6726 -1.3536 H 1 UNK 0.0636 12 H2 2.4896 -3.4824 0.0416 H 1 UNK 0.0636 13 H3 4.2654 -1.8504 -0.2327 H 1 UNK 0.0637 14 H4 4.2867 1.2056 -0.3583 H 1 UNK 0.1457 15 H5 4.3811 -0.0206 -3.0457 H 1 UNK 0.0425 16 H6 5.8099 0.4925 -2.1806 H 1 UNK 0.0425 17 H7 4.6674 1.6797 -2.7624 H 1 UNK 0.0425 18 H8 -1.0057 -2.8878 -0.7074 H 1 UNK 0.1423 19 H9 0.1167 -4.0391 -0.1394 H 1 UNK 0.1423 @BOND 1 8 7 1 2 2 3 ar 3 2 1 ar 4 3 4 ar 5 7 1 1 6 1 6 ar 7 4 9 1 8 4 5 ar 9 6 5 ar 10 2 10 1 11 3 11 1 12 5 12 1 13 6 13 1 14 7 14 1 15 8 15 1 16 8 16 1 17 8 17 1 18 9 18 1 19 9 19 1 @MOLECULE FDBF04407 25 25 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.9620 1.1800 -2.0850 O.2 1 UNK -0.2705 2 C 0.1060 1.7790 -2.1200 C.2 1 UNK 0.2406 3 N 1.3650 1.2870 -1.7550 N.am 1 UNK -0.2805 4 C1 0.1850 3.1930 -2.5880 C.2 1 UNK -0.0066 5 C2 -0.9160 3.8410 -2.9810 C.2 1 UNK -0.0938 6 C3 2.9990 -0.3240 -0.9510 C.ar 1 UNK 0.0484 7 C4 1.6840 0.0140 -1.2730 C.ar 1 UNK 0.0547 8 C5 0.6640 -0.9230 -1.1150 C.ar 1 UNK -0.0387 9 C6 0.9580 -2.2000 -0.6340 C.ar 1 UNK -0.0599 10 C7 2.2720 -2.5380 -0.3130 C.ar 1 UNK -0.0599 11 C8 3.2930 -1.6000 -0.4710 C.ar 1 UNK -0.0390 12 N1 4.0480 0.6100 -1.1050 N.pl3 1 UNK -0.3455 13 C9 4.7740 0.6960 -2.3550 C.3 1 UNK -0.0024 14 H 2.1179 1.9143 -1.8493 H 1 UNK 0.1552 15 H1 1.0973 3.6750 -2.6085 H 1 UNK 0.0663 16 H2 -1.8305 3.3630 -2.9622 H 1 UNK 0.0536 17 H3 -0.8516 4.8193 -3.3033 H 1 UNK 0.0536 18 H4 -0.3083 -0.6726 -1.3536 H 1 UNK 0.0637 19 H5 0.2030 -2.8936 -0.5160 H 1 UNK 0.0618 20 H6 2.4896 -3.4824 0.0416 H 1 UNK 0.0618 21 H7 4.2654 -1.8504 -0.2327 H 1 UNK 0.0637 22 H8 4.2867 1.2056 -0.3583 H 1 UNK 0.1458 23 H9 4.3811 -0.0206 -3.0457 H 1 UNK 0.0425 24 H10 5.8099 0.4925 -2.1806 H 1 UNK 0.0425 25 H11 4.6674 1.6797 -2.7624 H 1 UNK 0.0425 @BOND 1 5 4 2 2 4 2 1 3 13 12 1 4 2 1 2 5 2 3 am 6 3 7 1 7 7 8 ar 8 7 6 ar 9 8 9 ar 10 12 6 1 11 6 11 ar 12 9 10 ar 13 11 10 ar 14 3 14 1 15 4 15 1 16 5 16 1 17 5 17 1 18 8 18 1 19 9 19 1 20 10 20 1 21 11 21 1 22 12 22 1 23 13 23 1 24 13 24 1 25 13 25 1 @MOLECULE FDBF04408 22 23 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.9990 -0.3240 -0.9510 C.ar 1 UNK -0.0616 2 C1 1.6840 0.0140 -1.2730 C.ar 1 UNK -0.0600 3 C2 0.6640 -0.9230 -1.1150 C.ar 1 UNK -0.0405 4 C3 0.9580 -2.2000 -0.6340 C.ar 1 UNK 0.0336 5 C4 2.2720 -2.5380 -0.3130 C.ar 1 UNK -0.0405 6 C5 3.2930 -1.6000 -0.4710 C.ar 1 UNK -0.0600 7 N -0.0810 -3.1360 -0.4780 N.pl3 1 UNK -0.2836 8 N1 -1.9100 -1.7420 -0.0110 N.ar 1 UNK -0.2227 9 C6 -3.2270 -1.6470 0.2680 C.ar 1 UNK 0.0326 10 C7 -4.0690 -2.7350 0.3730 C.ar 1 UNK -0.0253 11 C8 -3.4800 -3.9670 0.1730 C.ar 1 UNK 0.0326 12 N2 -2.1720 -4.1360 -0.1080 N.ar 1 UNK -0.2227 13 C9 -1.4560 -2.9980 -0.1850 C.ar 1 UNK 0.2194 14 H 3.7538 0.3700 -1.0680 H 1 UNK 0.0618 15 H1 1.4664 0.9582 -1.6283 H 1 UNK 0.0618 16 H2 -0.3083 -0.6726 -1.3536 H 1 UNK 0.0636 17 H3 2.4896 -3.4824 0.0416 H 1 UNK 0.0636 18 H4 4.2654 -1.8504 -0.2327 H 1 UNK 0.0618 19 H5 0.2067 -4.0701 -0.5962 H 1 UNK 0.1550 20 H6 -3.6273 -0.7066 0.4110 H 1 UNK 0.0831 21 H7 -5.0735 -2.6341 0.5871 H 1 UNK 0.0648 22 H8 -4.0749 -4.8074 0.2425 H 1 UNK 0.0831 @BOND 1 2 3 ar 2 2 1 ar 3 3 4 ar 4 1 6 ar 5 4 7 1 6 4 5 ar 7 7 13 1 8 6 5 ar 9 13 12 ar 10 13 8 ar 11 12 11 ar 12 8 9 ar 13 11 10 ar 14 9 10 ar 15 1 14 1 16 2 15 1 17 3 16 1 18 5 17 1 19 6 18 1 20 7 19 1 21 9 20 1 22 10 21 1 23 11 22 1 @MOLECULE FDBF04409 22 22 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.9620 1.1800 -2.0850 O.2 1 UNK -0.2705 2 C 0.1060 1.7790 -2.1200 C.2 1 UNK 0.2405 3 N 1.3650 1.2870 -1.7550 N.am 1 UNK -0.2819 4 C1 0.1850 3.1930 -2.5880 C.2 1 UNK -0.0066 5 C2 -0.9160 3.8410 -2.9810 C.2 1 UNK -0.0938 6 C3 2.9990 -0.3240 -0.9510 C.ar 1 UNK -0.0404 7 C4 1.6840 0.0140 -1.2730 C.ar 1 UNK 0.0354 8 C5 0.6640 -0.9230 -1.1150 C.ar 1 UNK -0.0198 9 C6 0.9580 -2.2000 -0.6340 C.ar 1 UNK 0.0263 10 C7 2.2720 -2.5380 -0.3130 C.ar 1 UNK -0.0409 11 C8 3.2930 -1.6000 -0.4710 C.ar 1 UNK -0.0583 12 N1 -0.0810 -3.1360 -0.4780 N.pl3 1 UNK -0.3579 13 H 2.1179 1.9143 -1.8493 H 1 UNK 0.1551 14 H1 1.0973 3.6750 -2.6085 H 1 UNK 0.0663 15 H2 -1.8305 3.3630 -2.9622 H 1 UNK 0.0536 16 H3 -0.8516 4.8193 -3.3033 H 1 UNK 0.0536 17 H4 3.7538 0.3700 -1.0680 H 1 UNK 0.0636 18 H5 -0.3083 -0.6726 -1.3536 H 1 UNK 0.0654 19 H6 2.4896 -3.4824 0.0416 H 1 UNK 0.0636 20 H7 4.2654 -1.8504 -0.2327 H 1 UNK 0.0619 21 H8 -1.0057 -2.8878 -0.7074 H 1 UNK 0.1423 22 H9 0.1167 -4.0391 -0.1394 H 1 UNK 0.1423 @BOND 1 5 4 2 2 4 2 1 3 2 1 2 4 2 3 am 5 3 7 1 6 7 8 ar 7 7 6 ar 8 8 9 ar 9 6 11 ar 10 9 12 1 11 9 10 ar 12 11 10 ar 13 3 13 1 14 4 14 1 15 5 15 1 16 5 16 1 17 6 17 1 18 8 18 1 19 10 19 1 20 11 20 1 21 12 21 1 22 12 22 1 @MOLECULE FDBF04410 24 24 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.9620 1.1800 -2.0850 O.2 1 UNK -0.2705 2 C 0.1060 1.7790 -2.1200 C.2 1 UNK 0.2405 3 N 1.3650 1.2870 -1.7550 N.am 1 UNK -0.2820 4 C1 0.1850 3.1930 -2.5880 C.2 1 UNK -0.0066 5 C2 -0.9160 3.8410 -2.9810 C.2 1 UNK -0.0938 6 C3 2.9990 -0.3240 -0.9510 C.ar 1 UNK -0.0370 7 C4 1.6840 0.0140 -1.2730 C.ar 1 UNK 0.0339 8 C5 0.6640 -0.9230 -1.1150 C.ar 1 UNK -0.0370 9 C6 0.9580 -2.2000 -0.6340 C.ar 1 UNK -0.0182 10 C7 2.2720 -2.5380 -0.3130 C.ar 1 UNK 0.1202 11 C8 3.2930 -1.6000 -0.4710 C.ar 1 UNK -0.0182 12 O1 2.5800 -3.7800 0.1580 O.3 1 UNK -0.4951 13 C9 2.5390 -3.9650 1.5710 C.3 1 UNK 0.0788 14 H 2.1179 1.9143 -1.8493 H 1 UNK 0.1551 15 H1 1.0973 3.6750 -2.6085 H 1 UNK 0.0663 16 H2 -1.8305 3.3630 -2.9622 H 1 UNK 0.0536 17 H3 -0.8516 4.8193 -3.3033 H 1 UNK 0.0536 18 H4 3.7538 0.3700 -1.0680 H 1 UNK 0.0637 19 H5 -0.3083 -0.6726 -1.3536 H 1 UNK 0.0637 20 H6 0.2030 -2.8936 -0.5160 H 1 UNK 0.0655 21 H7 4.2654 -1.8504 -0.2327 H 1 UNK 0.0655 22 H8 2.7993 -4.9759 1.8061 H 1 UNK 0.0660 23 H9 1.5522 -3.7582 1.9293 H 1 UNK 0.0660 24 H10 3.2347 -3.2997 2.0382 H 1 UNK 0.0660 @BOND 1 5 4 2 2 4 2 1 3 2 1 2 4 2 3 am 5 3 7 1 6 7 8 ar 7 7 6 ar 8 8 9 ar 9 6 11 ar 10 9 10 ar 11 11 10 ar 12 10 12 1 13 12 13 1 14 3 14 1 15 4 15 1 16 5 16 1 17 5 17 1 18 6 18 1 19 8 19 1 20 9 20 1 21 11 21 1 22 13 22 1 23 13 23 1 24 13 24 1 @MOLECULE FDBF04411 24 24 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.9990 -0.3240 -0.9510 C.ar 1 UNK 0.0327 2 C1 1.6840 0.0140 -1.2730 C.ar 1 UNK -0.0404 3 C2 0.6640 -0.9230 -1.1150 C.ar 1 UNK -0.0566 4 C3 0.9580 -2.2000 -0.6340 C.ar 1 UNK -0.0198 5 C4 2.2720 -2.5380 -0.3130 C.ar 1 UNK 0.1218 6 C5 3.2930 -1.6000 -0.4710 C.ar 1 UNK 0.0011 7 N 4.0480 0.6100 -1.1050 N.pl3 1 UNK -0.3359 8 C6 4.7740 0.6960 -2.3550 C.3 1 UNK 0.0004 9 C7 4.4020 1.4970 -0.0160 C.3 1 UNK 0.0004 10 O 2.5800 -3.7800 0.1580 O.3 1 UNK -0.4951 11 C8 2.5390 -3.9650 1.5710 C.3 1 UNK 0.0788 12 H 1.4664 0.9582 -1.6283 H 1 UNK 0.0636 13 H1 -0.3083 -0.6726 -1.3536 H 1 UNK 0.0619 14 H2 0.2030 -2.8936 -0.5160 H 1 UNK 0.0654 15 H3 4.2654 -1.8504 -0.2327 H 1 UNK 0.0673 16 H4 4.3856 -0.0252 -3.0434 H 1 UNK 0.0428 17 H5 5.8110 0.4991 -2.1795 H 1 UNK 0.0428 18 H6 4.6619 1.6776 -2.7658 H 1 UNK 0.0428 19 H7 5.2125 2.1269 -0.3181 H 1 UNK 0.0428 20 H8 4.6978 0.9180 0.8338 H 1 UNK 0.0428 21 H9 3.5572 2.1014 0.2408 H 1 UNK 0.0428 22 H10 2.7993 -4.9759 1.8061 H 1 UNK 0.0660 23 H11 1.5522 -3.7582 1.9293 H 1 UNK 0.0660 24 H12 3.2347 -3.2997 2.0382 H 1 UNK 0.0660 @BOND 1 8 7 1 2 2 3 ar 3 2 1 ar 4 3 4 ar 5 7 1 1 6 7 9 1 7 1 6 ar 8 4 5 ar 9 6 5 ar 10 5 10 1 11 10 11 1 12 2 12 1 13 3 13 1 14 4 14 1 15 6 15 1 16 8 16 1 17 8 17 1 18 8 18 1 19 9 19 1 20 9 20 1 21 9 21 1 22 11 22 1 23 11 23 1 24 11 24 1 @MOLECULE FDBF04412 26 27 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.9990 -0.3240 -0.9510 C.ar 1 UNK -0.0582 2 C1 1.6840 0.0140 -1.2730 C.ar 1 UNK -0.0598 3 C2 0.6640 -0.9230 -1.1150 C.ar 1 UNK -0.0369 4 C3 0.9580 -2.2000 -0.6340 C.ar 1 UNK 0.0757 5 C4 2.2720 -2.5380 -0.3130 C.ar 1 UNK 0.1412 6 C5 3.2930 -1.6000 -0.4710 C.ar 1 UNK -0.0181 7 O 2.5800 -3.7800 0.1580 O.3 1 UNK -0.4933 8 C6 2.5390 -3.9650 1.5710 C.3 1 UNK 0.0789 9 N -0.0810 -3.1360 -0.4780 N.pl3 1 UNK -0.2807 10 N1 -1.9100 -1.7420 -0.0110 N.ar 1 UNK -0.2227 11 C7 -3.2270 -1.6470 0.2680 C.ar 1 UNK 0.0326 12 C8 -4.0690 -2.7350 0.3730 C.ar 1 UNK -0.0253 13 C9 -3.4800 -3.9670 0.1730 C.ar 1 UNK 0.0326 14 N2 -2.1720 -4.1360 -0.1080 N.ar 1 UNK -0.2227 15 C10 -1.4560 -2.9980 -0.1850 C.ar 1 UNK 0.2195 16 H 3.7538 0.3700 -1.0680 H 1 UNK 0.0619 17 H1 1.4664 0.9582 -1.6283 H 1 UNK 0.0618 18 H2 -0.3083 -0.6726 -1.3536 H 1 UNK 0.0637 19 H3 4.2654 -1.8504 -0.2327 H 1 UNK 0.0655 20 H4 2.7993 -4.9759 1.8061 H 1 UNK 0.0660 21 H5 1.5522 -3.7582 1.9293 H 1 UNK 0.0660 22 H6 3.2347 -3.2997 2.0382 H 1 UNK 0.0660 23 H7 0.2067 -4.0701 -0.5962 H 1 UNK 0.1551 24 H8 -3.6273 -0.7066 0.4110 H 1 UNK 0.0831 25 H9 -5.0735 -2.6341 0.5871 H 1 UNK 0.0648 26 H10 -4.0749 -4.8074 0.2425 H 1 UNK 0.0831 @BOND 1 2 3 ar 2 2 1 ar 3 3 4 ar 4 1 6 ar 5 4 9 1 6 4 5 ar 7 9 15 1 8 6 5 ar 9 5 7 1 10 15 14 ar 11 15 10 ar 12 14 13 ar 13 10 11 ar 14 7 8 1 15 13 12 ar 16 11 12 ar 17 1 16 1 18 2 17 1 19 3 18 1 20 6 19 1 21 8 20 1 22 8 21 1 23 8 22 1 24 9 23 1 25 11 24 1 26 12 25 1 27 13 26 1 @MOLECULE FDBF04413 22 22 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.9990 -0.3240 -0.9510 C.ar 1 UNK 0.0293 2 C1 1.6840 0.0140 -1.2730 C.ar 1 UNK -0.0389 3 C2 0.6640 -0.9230 -1.1150 C.ar 1 UNK -0.0393 4 C3 0.9580 -2.2000 -0.6340 C.ar 1 UNK 0.0247 5 C4 2.2720 -2.5380 -0.3130 C.ar 1 UNK -0.0393 6 C5 3.2930 -1.6000 -0.4710 C.ar 1 UNK -0.0389 7 N 4.0480 0.6100 -1.1050 N.pl3 1 UNK -0.3360 8 C6 4.7740 0.6960 -2.3550 C.3 1 UNK 0.0004 9 N1 -0.0810 -3.1360 -0.4780 N.pl3 1 UNK -0.3580 10 C7 4.4020 1.4970 -0.0160 C.3 1 UNK 0.0004 11 H 1.4664 0.9582 -1.6283 H 1 UNK 0.0637 12 H1 -0.3083 -0.6726 -1.3536 H 1 UNK 0.0636 13 H2 2.4896 -3.4824 0.0416 H 1 UNK 0.0636 14 H3 4.2654 -1.8504 -0.2327 H 1 UNK 0.0637 15 H4 4.3856 -0.0252 -3.0434 H 1 UNK 0.0428 16 H5 5.8110 0.4991 -2.1795 H 1 UNK 0.0428 17 H6 4.6619 1.6776 -2.7658 H 1 UNK 0.0428 18 H7 -1.0057 -2.8878 -0.7074 H 1 UNK 0.1423 19 H8 0.1167 -4.0391 -0.1394 H 1 UNK 0.1423 20 H9 5.2125 2.1269 -0.3181 H 1 UNK 0.0428 21 H10 4.6978 0.9180 0.8338 H 1 UNK 0.0428 22 H11 3.5572 2.1014 0.2408 H 1 UNK 0.0428 @BOND 1 8 7 1 2 2 3 ar 3 2 1 ar 4 3 4 ar 5 7 1 1 6 7 10 1 7 1 6 ar 8 4 9 1 9 4 5 ar 10 6 5 ar 11 2 11 1 12 3 12 1 13 5 13 1 14 6 14 1 15 8 15 1 16 8 16 1 17 8 17 1 18 9 18 1 19 9 19 1 20 10 20 1 21 10 21 1 22 10 22 1 @MOLECULE FDBF04414 28 28 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.9620 1.1800 -2.0850 O.2 1 UNK -0.2705 2 C 0.1060 1.7790 -2.1200 C.2 1 UNK 0.2406 3 N 1.3650 1.2870 -1.7550 N.am 1 UNK -0.2805 4 C1 0.1850 3.1930 -2.5880 C.2 1 UNK -0.0066 5 C2 -0.9160 3.8410 -2.9810 C.2 1 UNK -0.0938 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 0.0549 8 C5 0.6640 -0.9230 -1.1150 C.ar 1 UNK -0.0387 9 C6 0.9580 -2.2000 -0.6340 C.ar 1 UNK -0.0599 10 C7 2.2720 -2.5380 -0.3130 C.ar 1 UNK -0.0599 11 C8 3.2930 -1.6000 -0.4710 C.ar 1 UNK -0.0389 12 N1 4.0480 0.6100 -1.1050 N.pl3 1 UNK -0.3346 13 C9 4.7740 0.6960 -2.3550 C.3 1 UNK 0.0004 14 C10 4.4020 1.4970 -0.0160 C.3 1 UNK 0.0004 15 H 2.1179 1.9143 -1.8493 H 1 UNK 0.1552 16 H1 1.0973 3.6750 -2.6085 H 1 UNK 0.0663 17 H2 -1.8305 3.3630 -2.9622 H 1 UNK 0.0536 18 H3 -0.8516 4.8193 -3.3033 H 1 UNK 0.0536 19 H4 -0.3083 -0.6726 -1.3536 H 1 UNK 0.0637 20 H5 0.2030 -2.8936 -0.5160 H 1 UNK 0.0618 21 H6 2.4896 -3.4824 0.0416 H 1 UNK 0.0618 22 H7 4.2654 -1.8504 -0.2327 H 1 UNK 0.0637 23 H8 4.3856 -0.0252 -3.0434 H 1 UNK 0.0428 24 H9 5.8110 0.4991 -2.1795 H 1 UNK 0.0428 25 H10 4.6619 1.6776 -2.7658 H 1 UNK 0.0428 26 H11 5.2125 2.1269 -0.3181 H 1 UNK 0.0428 27 H12 4.6978 0.9180 0.8338 H 1 UNK 0.0428 28 H13 3.5572 2.1014 0.2408 H 1 UNK 0.0428 @BOND 1 5 4 2 2 4 2 1 3 13 12 1 4 2 1 2 5 2 3 am 6 3 7 1 7 7 8 ar 8 7 6 ar 9 8 9 ar 10 12 6 1 11 12 14 1 12 6 11 ar 13 9 10 ar 14 11 10 ar 15 3 15 1 16 4 16 1 17 5 17 1 18 5 18 1 19 8 19 1 20 9 20 1 21 10 21 1 22 11 22 1 23 13 23 1 24 13 24 1 25 13 25 1 26 14 26 1 27 14 27 1 28 14 28 1 @MOLECULE FDBF04415 27 28 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.9990 -0.3240 -0.9510 C.ar 1 UNK 0.0270 2 C1 1.6840 0.0140 -1.2730 C.ar 1 UNK -0.0391 3 C2 0.6640 -0.9230 -1.1150 C.ar 1 UNK -0.0387 4 C3 0.9580 -2.2000 -0.6340 C.ar 1 UNK 0.0337 5 C4 2.2720 -2.5380 -0.3130 C.ar 1 UNK -0.0387 6 C5 3.2930 -1.6000 -0.4710 C.ar 1 UNK -0.0391 7 N 4.0480 0.6100 -1.1050 N.pl3 1 UNK -0.3469 8 C6 4.7740 0.6960 -2.3550 C.3 1 UNK -0.0024 9 N1 -0.0810 -3.1360 -0.4780 N.pl3 1 UNK -0.2836 10 N2 -1.9100 -1.7420 -0.0110 N.ar 1 UNK -0.2227 11 C7 -3.2270 -1.6470 0.2680 C.ar 1 UNK 0.0326 12 C8 -4.0690 -2.7350 0.3730 C.ar 1 UNK -0.0253 13 C9 -3.4800 -3.9670 0.1730 C.ar 1 UNK 0.0326 14 N3 -2.1720 -4.1360 -0.1080 N.ar 1 UNK -0.2227 15 C10 -1.4560 -2.9980 -0.1850 C.ar 1 UNK 0.2194 16 H 1.4664 0.9582 -1.6283 H 1 UNK 0.0637 17 H1 -0.3083 -0.6726 -1.3536 H 1 UNK 0.0637 18 H2 2.4896 -3.4824 0.0416 H 1 UNK 0.0637 19 H3 4.2654 -1.8504 -0.2327 H 1 UNK 0.0637 20 H4 4.2867 1.2056 -0.3583 H 1 UNK 0.1457 21 H5 4.3811 -0.0206 -3.0457 H 1 UNK 0.0425 22 H6 5.8099 0.4925 -2.1806 H 1 UNK 0.0425 23 H7 4.6674 1.6797 -2.7624 H 1 UNK 0.0425 24 H8 0.2067 -4.0701 -0.5962 H 1 UNK 0.1550 25 H9 -3.6273 -0.7066 0.4110 H 1 UNK 0.0831 26 H10 -5.0735 -2.6341 0.5871 H 1 UNK 0.0648 27 H11 -4.0749 -4.8074 0.2425 H 1 UNK 0.0831 @BOND 1 8 7 1 2 2 3 ar 3 2 1 ar 4 3 4 ar 5 7 1 1 6 1 6 ar 7 4 9 1 8 4 5 ar 9 9 15 1 10 6 5 ar 11 15 14 ar 12 15 10 ar 13 14 13 ar 14 10 11 ar 15 13 12 ar 16 11 12 ar 17 2 16 1 18 3 17 1 19 5 18 1 20 6 19 1 21 7 20 1 22 8 21 1 23 8 22 1 24 8 23 1 25 9 24 1 26 11 25 1 27 12 26 1 28 13 27 1 @MOLECULE FDBF04416 23 23 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.9990 -0.3240 -0.9510 C.ar 1 UNK 0.0305 2 C1 1.6840 0.0140 -1.2730 C.ar 1 UNK -0.0389 3 C2 0.6640 -0.9230 -1.1150 C.ar 1 UNK -0.0357 4 C3 0.9580 -2.2000 -0.6340 C.ar 1 UNK 0.0669 5 C4 2.2720 -2.5380 -0.3130 C.ar 1 UNK 0.1424 6 C5 3.2930 -1.6000 -0.4710 C.ar 1 UNK 0.0027 7 N 4.0480 0.6100 -1.1050 N.pl3 1 UNK -0.3468 8 C6 4.7740 0.6960 -2.3550 C.3 1 UNK -0.0024 9 N1 -0.0810 -3.1360 -0.4780 N.pl3 1 UNK -0.3551 10 O 2.5800 -3.7800 0.1580 O.3 1 UNK -0.4932 11 C7 2.5390 -3.9650 1.5710 C.3 1 UNK 0.0789 12 H 1.4664 0.9582 -1.6283 H 1 UNK 0.0637 13 H1 -0.3083 -0.6726 -1.3536 H 1 UNK 0.0638 14 H2 4.2654 -1.8504 -0.2327 H 1 UNK 0.0673 15 H3 4.2867 1.2056 -0.3583 H 1 UNK 0.1457 16 H4 4.3811 -0.0206 -3.0457 H 1 UNK 0.0425 17 H5 5.8099 0.4925 -2.1806 H 1 UNK 0.0425 18 H6 4.6674 1.6797 -2.7624 H 1 UNK 0.0425 19 H7 -1.0057 -2.8878 -0.7074 H 1 UNK 0.1424 20 H8 0.1167 -4.0391 -0.1394 H 1 UNK 0.1424 21 H9 2.7993 -4.9759 1.8061 H 1 UNK 0.0660 22 H10 1.5522 -3.7582 1.9293 H 1 UNK 0.0660 23 H11 3.2347 -3.2997 2.0382 H 1 UNK 0.0660 @BOND 1 8 7 1 2 2 3 ar 3 2 1 ar 4 3 4 ar 5 7 1 1 6 1 6 ar 7 4 9 1 8 4 5 ar 9 6 5 ar 10 5 10 1 11 10 11 1 12 2 12 1 13 3 13 1 14 6 14 1 15 7 15 1 16 8 16 1 17 8 17 1 18 8 18 1 19 9 19 1 20 9 20 1 21 11 21 1 22 11 22 1 23 11 23 1 @MOLECULE FDBF04417 26 26 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.9990 -0.3240 -0.9510 C.ar 1 UNK 0.0328 2 C1 1.6840 0.0140 -1.2730 C.ar 1 UNK -0.0387 3 C2 0.6640 -0.9230 -1.1150 C.ar 1 UNK -0.0357 4 C3 0.9580 -2.2000 -0.6340 C.ar 1 UNK 0.0669 5 C4 2.2720 -2.5380 -0.3130 C.ar 1 UNK 0.1424 6 C5 3.2930 -1.6000 -0.4710 C.ar 1 UNK 0.0029 7 O 2.5800 -3.7800 0.1580 O.3 1 UNK -0.4932 8 C6 2.5390 -3.9650 1.5710 C.3 1 UNK 0.0789 9 N 4.0480 0.6100 -1.1050 N.pl3 1 UNK -0.3359 10 C7 4.7740 0.6960 -2.3550 C.3 1 UNK 0.0004 11 N1 -0.0810 -3.1360 -0.4780 N.pl3 1 UNK -0.3551 12 C8 4.4020 1.4970 -0.0160 C.3 1 UNK 0.0004 13 H 1.4664 0.9582 -1.6283 H 1 UNK 0.0637 14 H1 -0.3083 -0.6726 -1.3536 H 1 UNK 0.0638 15 H2 4.2654 -1.8504 -0.2327 H 1 UNK 0.0673 16 H3 2.7993 -4.9759 1.8061 H 1 UNK 0.0660 17 H4 1.5522 -3.7582 1.9293 H 1 UNK 0.0660 18 H5 3.2347 -3.2997 2.0382 H 1 UNK 0.0660 19 H6 4.3856 -0.0252 -3.0434 H 1 UNK 0.0428 20 H7 5.8110 0.4991 -2.1795 H 1 UNK 0.0428 21 H8 4.6619 1.6776 -2.7658 H 1 UNK 0.0428 22 H9 -1.0057 -2.8878 -0.7074 H 1 UNK 0.1424 23 H10 0.1167 -4.0391 -0.1394 H 1 UNK 0.1424 24 H11 5.2125 2.1269 -0.3181 H 1 UNK 0.0428 25 H12 4.6978 0.9180 0.8338 H 1 UNK 0.0428 26 H13 3.5572 2.1014 0.2408 H 1 UNK 0.0428 @BOND 1 10 9 1 2 2 3 ar 3 2 1 ar 4 3 4 ar 5 9 1 1 6 9 12 1 7 1 6 ar 8 4 11 1 9 4 5 ar 10 6 5 ar 11 5 7 1 12 7 8 1 13 2 13 1 14 3 14 1 15 6 15 1 16 8 16 1 17 8 17 1 18 8 18 1 19 10 19 1 20 10 20 1 21 10 21 1 22 11 22 1 23 11 23 1 24 12 24 1 25 12 25 1 26 12 26 1 @MOLECULE FDBF04418 27 27 0 0 0 SMALL GASTEIGER @ATOM 1 C 5.4400 0.8250 0.8740 C.3 1 UNK -0.0494 2 C1 2.9990 -0.3240 -0.9510 C.ar 1 UNK 0.0329 3 C2 1.6840 0.0140 -1.2730 C.ar 1 UNK -0.0404 4 C3 0.6640 -0.9230 -1.1150 C.ar 1 UNK -0.0566 5 C4 0.9580 -2.2000 -0.6340 C.ar 1 UNK -0.0198 6 C5 2.2720 -2.5380 -0.3130 C.ar 1 UNK 0.1218 7 C6 3.2930 -1.6000 -0.4710 C.ar 1 UNK 0.0011 8 O 2.5800 -3.7800 0.1580 O.3 1 UNK -0.4951 9 C7 2.5390 -3.9650 1.5710 C.3 1 UNK 0.0788 10 N 4.0480 0.6100 -1.1050 N.pl3 1 UNK -0.3331 11 C8 4.7740 0.6960 -2.3550 C.3 1 UNK 0.0007 12 C9 4.4020 1.4970 -0.0160 C.3 1 UNK 0.0091 13 H 5.6999 1.4820 1.6776 H 1 UNK 0.0245 14 H1 6.3139 0.6032 0.2978 H 1 UNK 0.0245 15 H2 5.0352 -0.0821 1.2717 H 1 UNK 0.0245 16 H3 1.4664 0.9582 -1.6283 H 1 UNK 0.0636 17 H4 -0.3083 -0.6726 -1.3536 H 1 UNK 0.0619 18 H5 0.2030 -2.8936 -0.5160 H 1 UNK 0.0654 19 H6 4.2654 -1.8504 -0.2327 H 1 UNK 0.0673 20 H7 2.7993 -4.9759 1.8061 H 1 UNK 0.0660 21 H8 1.5522 -3.7582 1.9293 H 1 UNK 0.0660 22 H9 3.2347 -3.2997 2.0382 H 1 UNK 0.0660 23 H10 4.3856 -0.0252 -3.0434 H 1 UNK 0.0428 24 H11 5.8110 0.4991 -2.1795 H 1 UNK 0.0428 25 H12 4.6619 1.6776 -2.7658 H 1 UNK 0.0428 26 H13 3.5285 1.7189 0.5608 H 1 UNK 0.0461 27 H14 4.8084 2.4033 -0.4138 H 1 UNK 0.0461 @BOND 1 11 10 1 2 3 4 ar 3 3 2 ar 4 4 5 ar 5 10 2 1 6 10 12 1 7 2 7 ar 8 5 6 ar 9 7 6 ar 10 6 8 1 11 12 1 1 12 8 9 1 13 1 13 1 14 1 14 1 15 1 15 1 16 3 16 1 17 4 17 1 18 5 18 1 19 7 19 1 20 9 20 1 21 9 21 1 22 9 22 1 23 11 23 1 24 11 24 1 25 11 25 1 26 12 26 1 27 12 27 1 @MOLECULE FDBF04419 30 31 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.9990 -0.3240 -0.9510 C.ar 1 UNK 0.0293 2 C1 1.6840 0.0140 -1.2730 C.ar 1 UNK -0.0389 3 C2 0.6640 -0.9230 -1.1150 C.ar 1 UNK -0.0387 4 C3 0.9580 -2.2000 -0.6340 C.ar 1 UNK 0.0337 5 C4 2.2720 -2.5380 -0.3130 C.ar 1 UNK -0.0387 6 C5 3.2930 -1.6000 -0.4710 C.ar 1 UNK -0.0389 7 N 4.0480 0.6100 -1.1050 N.pl3 1 UNK -0.3360 8 C6 4.7740 0.6960 -2.3550 C.3 1 UNK 0.0004 9 N1 -0.0810 -3.1360 -0.4780 N.pl3 1 UNK -0.2836 10 C7 4.4020 1.4970 -0.0160 C.3 1 UNK 0.0004 11 N2 -1.9100 -1.7420 -0.0110 N.ar 1 UNK -0.2227 12 C8 -3.2270 -1.6470 0.2680 C.ar 1 UNK 0.0326 13 C9 -4.0690 -2.7350 0.3730 C.ar 1 UNK -0.0253 14 C10 -3.4800 -3.9670 0.1730 C.ar 1 UNK 0.0326 15 N3 -2.1720 -4.1360 -0.1080 N.ar 1 UNK -0.2227 16 C11 -1.4560 -2.9980 -0.1850 C.ar 1 UNK 0.2194 17 H 1.4664 0.9582 -1.6283 H 1 UNK 0.0637 18 H1 -0.3083 -0.6726 -1.3536 H 1 UNK 0.0637 19 H2 2.4896 -3.4824 0.0416 H 1 UNK 0.0637 20 H3 4.2654 -1.8504 -0.2327 H 1 UNK 0.0637 21 H4 4.3856 -0.0252 -3.0434 H 1 UNK 0.0428 22 H5 5.8110 0.4991 -2.1795 H 1 UNK 0.0428 23 H6 4.6619 1.6776 -2.7658 H 1 UNK 0.0428 24 H7 0.2067 -4.0701 -0.5962 H 1 UNK 0.1550 25 H8 5.2125 2.1269 -0.3181 H 1 UNK 0.0428 26 H9 4.6978 0.9180 0.8338 H 1 UNK 0.0428 27 H10 3.5572 2.1014 0.2408 H 1 UNK 0.0428 28 H11 -3.6273 -0.7066 0.4110 H 1 UNK 0.0831 29 H12 -5.0735 -2.6341 0.5871 H 1 UNK 0.0648 30 H13 -4.0749 -4.8074 0.2425 H 1 UNK 0.0831 @BOND 1 8 7 1 2 2 3 ar 3 2 1 ar 4 3 4 ar 5 7 1 1 6 7 10 1 7 1 6 ar 8 4 9 1 9 4 5 ar 10 9 16 1 11 6 5 ar 12 16 15 ar 13 16 11 ar 14 15 14 ar 15 11 12 ar 16 14 13 ar 17 12 13 ar 18 2 17 1 19 3 18 1 20 5 19 1 21 6 20 1 22 8 21 1 23 8 22 1 24 8 23 1 25 9 24 1 26 10 25 1 27 10 26 1 28 10 27 1 29 12 28 1 30 13 29 1 31 14 30 1 @MOLECULE FDBF04420 30 30 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.9990 -0.3240 -0.9510 C.ar 1 UNK 0.0508 2 C1 1.6840 0.0140 -1.2730 C.ar 1 UNK 0.0566 3 C2 0.6640 -0.9230 -1.1150 C.ar 1 UNK -0.0180 4 C3 0.9580 -2.2000 -0.6340 C.ar 1 UNK 0.0264 5 C4 2.2720 -2.5380 -0.3130 C.ar 1 UNK -0.0392 6 C5 3.2930 -1.6000 -0.4710 C.ar 1 UNK -0.0371 7 O -0.9620 1.1800 -2.0850 O.2 1 UNK -0.2705 8 C6 0.1060 1.7790 -2.1200 C.2 1 UNK 0.2406 9 N 1.3650 1.2870 -1.7550 N.am 1 UNK -0.2804 10 C7 0.1850 3.1930 -2.5880 C.2 1 UNK -0.0066 11 C8 -0.9160 3.8410 -2.9810 C.2 1 UNK -0.0938 12 N1 4.0480 0.6100 -1.1050 N.pl3 1 UNK -0.3346 13 C9 4.7740 0.6960 -2.3550 C.3 1 UNK 0.0004 14 N2 -0.0810 -3.1360 -0.4780 N.pl3 1 UNK -0.3579 15 C10 4.4020 1.4970 -0.0160 C.3 1 UNK 0.0004 16 H -0.3083 -0.6726 -1.3536 H 1 UNK 0.0655 17 H1 2.4896 -3.4824 0.0416 H 1 UNK 0.0636 18 H2 4.2654 -1.8504 -0.2327 H 1 UNK 0.0637 19 H3 2.1179 1.9143 -1.8493 H 1 UNK 0.1552 20 H4 1.0973 3.6750 -2.6085 H 1 UNK 0.0663 21 H5 -1.8305 3.3630 -2.9622 H 1 UNK 0.0536 22 H6 -0.8516 4.8193 -3.3033 H 1 UNK 0.0536 23 H7 4.3856 -0.0252 -3.0434 H 1 UNK 0.0428 24 H8 5.8110 0.4991 -2.1795 H 1 UNK 0.0428 25 H9 4.6619 1.6776 -2.7658 H 1 UNK 0.0428 26 H10 -1.0057 -2.8878 -0.7074 H 1 UNK 0.1423 27 H11 0.1167 -4.0391 -0.1394 H 1 UNK 0.1423 28 H12 5.2125 2.1269 -0.3181 H 1 UNK 0.0428 29 H13 4.6978 0.9180 0.8338 H 1 UNK 0.0428 30 H14 3.5572 2.1014 0.2408 H 1 UNK 0.0428 @BOND 1 11 10 2 2 10 8 1 3 13 12 1 4 8 7 2 5 8 9 am 6 9 2 1 7 2 3 ar 8 2 1 ar 9 3 4 ar 10 12 1 1 11 12 15 1 12 1 6 ar 13 4 14 1 14 4 5 ar 15 6 5 ar 16 3 16 1 17 5 17 1 18 6 18 1 19 9 19 1 20 10 20 1 21 11 21 1 22 11 22 1 23 13 23 1 24 13 24 1 25 13 25 1 26 14 26 1 27 14 27 1 28 15 28 1 29 15 29 1 30 15 30 1 @MOLECULE FDBF04421 25 25 0 0 0 SMALL GASTEIGER @ATOM 1 C 5.4400 0.8250 0.8740 C.3 1 UNK -0.0494 2 C1 2.9990 -0.3240 -0.9510 C.ar 1 UNK 0.0295 3 C2 1.6840 0.0140 -1.2730 C.ar 1 UNK -0.0389 4 C3 0.6640 -0.9230 -1.1150 C.ar 1 UNK -0.0393 5 C4 0.9580 -2.2000 -0.6340 C.ar 1 UNK 0.0247 6 C5 2.2720 -2.5380 -0.3130 C.ar 1 UNK -0.0393 7 C6 3.2930 -1.6000 -0.4710 C.ar 1 UNK -0.0389 8 N 4.0480 0.6100 -1.1050 N.pl3 1 UNK -0.3332 9 C7 4.7740 0.6960 -2.3550 C.3 1 UNK 0.0007 10 N1 -0.0810 -3.1360 -0.4780 N.pl3 1 UNK -0.3580 11 C8 4.4020 1.4970 -0.0160 C.3 1 UNK 0.0091 12 H 5.6999 1.4820 1.6776 H 1 UNK 0.0245 13 H1 6.3139 0.6032 0.2978 H 1 UNK 0.0245 14 H2 5.0352 -0.0821 1.2717 H 1 UNK 0.0245 15 H3 1.4664 0.9582 -1.6283 H 1 UNK 0.0637 16 H4 -0.3083 -0.6726 -1.3536 H 1 UNK 0.0636 17 H5 2.4896 -3.4824 0.0416 H 1 UNK 0.0636 18 H6 4.2654 -1.8504 -0.2327 H 1 UNK 0.0637 19 H7 4.3856 -0.0252 -3.0434 H 1 UNK 0.0428 20 H8 5.8110 0.4991 -2.1795 H 1 UNK 0.0428 21 H9 4.6619 1.6776 -2.7658 H 1 UNK 0.0428 22 H10 -1.0057 -2.8878 -0.7074 H 1 UNK 0.1423 23 H11 0.1167 -4.0391 -0.1394 H 1 UNK 0.1423 24 H12 3.5285 1.7189 0.5608 H 1 UNK 0.0461 25 H13 4.8084 2.4033 -0.4138 H 1 UNK 0.0461 @BOND 1 9 8 1 2 3 4 ar 3 3 2 ar 4 4 5 ar 5 8 2 1 6 8 11 1 7 2 7 ar 8 5 10 1 9 5 6 ar 10 7 6 ar 11 11 1 1 12 1 12 1 13 1 13 1 14 1 14 1 15 3 15 1 16 4 16 1 17 6 17 1 18 7 18 1 19 9 19 1 20 9 20 1 21 9 21 1 22 10 22 1 23 10 23 1 24 11 24 1 25 11 25 1 @MOLECULE FDBF04422 29 29 0 0 0 SMALL GASTEIGER @ATOM 1 C 5.4400 0.8250 0.8740 C.3 1 UNK -0.0494 2 C1 2.9990 -0.3240 -0.9510 C.ar 1 UNK 0.0330 3 C2 1.6840 0.0140 -1.2730 C.ar 1 UNK -0.0387 4 C3 0.6640 -0.9230 -1.1150 C.ar 1 UNK -0.0357 5 C4 0.9580 -2.2000 -0.6340 C.ar 1 UNK 0.0669 6 C5 2.2720 -2.5380 -0.3130 C.ar 1 UNK 0.1424 7 C6 3.2930 -1.6000 -0.4710 C.ar 1 UNK 0.0029 8 O 2.5800 -3.7800 0.1580 O.3 1 UNK -0.4932 9 C7 2.5390 -3.9650 1.5710 C.3 1 UNK 0.0789 10 N 4.0480 0.6100 -1.1050 N.pl3 1 UNK -0.3331 11 C8 4.7740 0.6960 -2.3550 C.3 1 UNK 0.0007 12 N1 -0.0810 -3.1360 -0.4780 N.pl3 1 UNK -0.3551 13 C9 4.4020 1.4970 -0.0160 C.3 1 UNK 0.0091 14 H 5.6999 1.4820 1.6776 H 1 UNK 0.0245 15 H1 6.3139 0.6032 0.2978 H 1 UNK 0.0245 16 H2 5.0352 -0.0821 1.2717 H 1 UNK 0.0245 17 H3 1.4664 0.9582 -1.6283 H 1 UNK 0.0637 18 H4 -0.3083 -0.6726 -1.3536 H 1 UNK 0.0638 19 H5 4.2654 -1.8504 -0.2327 H 1 UNK 0.0673 20 H6 2.7993 -4.9759 1.8061 H 1 UNK 0.0660 21 H7 1.5522 -3.7582 1.9293 H 1 UNK 0.0660 22 H8 3.2347 -3.2997 2.0382 H 1 UNK 0.0660 23 H9 4.3856 -0.0252 -3.0434 H 1 UNK 0.0428 24 H10 5.8110 0.4991 -2.1795 H 1 UNK 0.0428 25 H11 4.6619 1.6776 -2.7658 H 1 UNK 0.0428 26 H12 -1.0057 -2.8878 -0.7074 H 1 UNK 0.1424 27 H13 0.1167 -4.0391 -0.1394 H 1 UNK 0.1424 28 H14 3.5285 1.7189 0.5608 H 1 UNK 0.0461 29 H15 4.8084 2.4033 -0.4138 H 1 UNK 0.0461 @BOND 1 11 10 1 2 3 4 ar 3 3 2 ar 4 4 5 ar 5 10 2 1 6 10 13 1 7 2 7 ar 8 5 12 1 9 5 6 ar 10 7 6 ar 11 6 8 1 12 13 1 1 13 8 9 1 14 1 14 1 15 1 15 1 16 1 16 1 17 3 17 1 18 4 18 1 19 7 19 1 20 9 20 1 21 9 21 1 22 9 22 1 23 11 23 1 24 11 24 1 25 11 25 1 26 12 26 1 27 12 27 1 28 13 28 1 29 13 29 1 @MOLECULE FDBF04423 13 12 0 0 0 SMALL GASTEIGER @ATOM 1 N -2.4500 0.1000 -0.6740 N.2 1 UNK -0.2924 2 C -2.9360 0.7570 0.3320 C.2 1 UNK 0.0745 3 N1 -4.0920 1.5150 0.3790 N.pl3 1 UNK -0.3277 4 C1 -4.9450 1.6580 -0.7920 C.3 1 UNK 0.0011 5 C2 -4.6380 1.9800 1.6460 C.3 1 UNK 0.0011 6 H -1.6105 -0.4042 -0.5733 H 1 UNK 0.1875 7 H1 -2.3923 0.7085 1.2078 H 1 UNK 0.0992 8 H2 -4.4337 1.2827 -1.6537 H 1 UNK 0.0428 9 H3 -5.1794 2.6917 -0.9384 H 1 UNK 0.0428 10 H4 -5.8489 1.1047 -0.6445 H 1 UNK 0.0428 11 H5 -5.5283 2.5451 1.4648 H 1 UNK 0.0428 12 H6 -3.9174 2.5982 2.1395 H 1 UNK 0.0428 13 H7 -4.8695 1.1384 2.2649 H 1 UNK 0.0428 @BOND 1 4 3 1 2 1 2 2 3 2 3 1 4 3 5 1 5 1 6 1 6 2 7 1 7 4 8 1 8 4 9 1 9 4 10 1 10 5 11 1 11 5 12 1 12 5 13 1 @MOLECULE FDBF04424 18 18 0 0 0 SMALL GASTEIGER @ATOM 1 O -6.2750 2.0780 -1.9930 O.3 1 UNK -0.4862 2 C -8.7180 1.8790 -2.0980 C.ar 1 UNK -0.0199 3 C1 -9.8930 1.2100 -1.7410 C.ar 1 UNK -0.0583 4 C2 -9.8290 0.0500 -0.9670 C.ar 1 UNK -0.0615 5 C3 -8.5870 -0.4340 -0.5550 C.ar 1 UNK -0.0583 6 C4 -7.4090 0.2370 -0.9040 C.ar 1 UNK -0.0199 7 C5 -7.4690 1.4090 -1.6720 C.ar 1 UNK 0.1210 8 C6 -6.2690 3.2450 -2.8370 C.3 1 UNK 0.1286 9 C7 -4.8640 3.7730 -3.0000 C.2 1 UNK 0.0789 10 O1 -4.6270 4.7250 -3.9130 O.co2 1 UNK -0.5463 11 O2 -3.9540 3.3490 -2.3090 O.co2 1 UNK -0.5463 12 H -8.7716 2.7283 -2.6817 H 1 UNK 0.0654 13 H1 -10.8079 1.5740 -2.0499 H 1 UNK 0.0619 14 H2 -10.6942 -0.4460 -0.7015 H 1 UNK 0.0618 15 H3 -8.5363 -1.2946 0.0123 H 1 UNK 0.0619 16 H4 -6.4955 -0.1311 -0.5958 H 1 UNK 0.0654 17 H5 -6.6616 2.9863 -3.7982 H 1 UNK 0.0760 18 H6 -6.8729 4.0030 -2.3834 H 1 UNK 0.0760 @BOND 1 10 9 ar 2 9 8 1 3 9 11 ar 4 8 1 1 5 2 3 ar 6 2 7 ar 7 1 7 1 8 3 4 ar 9 7 6 ar 10 4 5 ar 11 6 5 ar 12 2 12 1 13 3 13 1 14 4 14 1 15 5 15 1 16 6 16 1 17 8 17 1 18 8 18 1 @MOLECULE FDBF04425 10 9 0 0 0 SMALL GASTEIGER @ATOM 1 C -6.0850 -0.3350 -0.4420 C.2 1 UNK 0.2228 2 N -4.9200 0.3390 -0.5930 N.am 1 UNK -0.1962 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 -0.0315 5 C2 -3.6910 -0.3140 -0.1640 C.2 1 UNK -0.0055 6 H -6.9667 0.0910 -0.7677 H 1 UNK 0.1272 7 H1 -1.5605 -0.0583 0.0982 H 1 UNK 0.0285 8 H2 -2.4860 1.3974 0.3766 H 1 UNK 0.0285 9 H3 -2.2173 0.8315 -1.2545 H 1 UNK 0.0285 10 H4 -3.6856 -1.2887 0.1750 H 1 UNK 0.0753 @BOND 1 2 1 1 2 2 5 2 3 1 3 2 4 4 5 1 5 1 6 1 6 4 7 1 7 4 8 1 8 4 9 1 9 5 10 1 @MOLECULE FDBF04427 20 20 0 0 0 SMALL GASTEIGER @ATOM 1 C -8.7180 1.8790 -2.0980 C.ar 1 UNK -0.0610 2 C1 -9.8930 1.2100 -1.7410 C.ar 1 UNK -0.0617 3 C2 -9.8290 0.0500 -0.9670 C.ar 1 UNK -0.0610 4 C3 -8.5870 -0.4340 -0.5550 C.ar 1 UNK -0.0496 5 C4 -7.4090 0.2370 -0.9040 C.ar 1 UNK 0.0387 6 C5 -7.4690 1.4090 -1.6720 C.ar 1 UNK -0.0496 7 C6 -6.0850 -0.3350 -0.4420 C.2 1 UNK 0.2669 8 N -4.9200 0.3390 -0.5930 N.am 1 UNK -0.1892 9 O -6.1040 -1.4430 0.0760 O.2 1 UNK -0.2681 10 C7 -2.3870 0.5300 -0.2420 C.3 1 UNK -0.0315 11 C8 -3.6910 -0.3140 -0.1640 C.2 1 UNK -0.0049 12 H -8.7716 2.7283 -2.6817 H 1 UNK 0.0618 13 H1 -10.8079 1.5740 -2.0499 H 1 UNK 0.0618 14 H2 -10.6942 -0.4460 -0.7015 H 1 UNK 0.0618 15 H3 -8.5363 -1.2946 0.0123 H 1 UNK 0.0625 16 H4 -6.6058 1.9176 -1.9196 H 1 UNK 0.0625 17 H5 -1.5605 -0.0583 0.0982 H 1 UNK 0.0285 18 H6 -2.4860 1.3974 0.3766 H 1 UNK 0.0285 19 H7 -2.2173 0.8315 -1.2545 H 1 UNK 0.0285 20 H8 -3.6856 -1.2887 0.1750 H 1 UNK 0.0753 @BOND 1 1 2 ar 2 1 6 ar 3 2 3 ar 4 6 5 ar 5 3 4 ar 6 5 4 ar 7 5 7 1 8 8 7 1 9 8 11 2 10 7 9 2 11 10 11 1 12 1 12 1 13 2 13 1 14 3 14 1 15 4 15 1 16 6 16 1 17 10 17 1 18 10 18 1 19 10 19 1 20 11 20 1 @MOLECULE FDBF04428 13 12 0 0 0 SMALL GASTEIGER @ATOM 1 C -6.0850 -0.3350 -0.4420 C.2 1 UNK 0.2228 2 N -4.9200 0.3390 -0.5930 N.am 1 UNK -0.1960 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 -0.0223 5 C2 -3.6910 -0.3140 -0.1640 C.2 1 UNK -0.0027 6 C3 -1.2750 -0.3750 0.3760 C.3 1 UNK -0.0606 7 H -6.9667 0.0910 -0.7677 H 1 UNK 0.1272 8 H1 -2.4910 1.4338 0.3212 H 1 UNK 0.0318 9 H2 -2.1562 0.8169 -1.2467 H 1 UNK 0.0318 10 H3 -3.6856 -1.2887 0.1750 H 1 UNK 0.0755 11 H4 -1.5448 -0.6379 1.3775 H 1 UNK 0.0233 12 H5 -0.3464 0.1566 0.3846 H 1 UNK 0.0233 13 H6 -1.1717 -1.2639 -0.2106 H 1 UNK 0.0233 @BOND 1 2 1 1 2 2 5 2 3 1 3 2 4 4 5 1 5 4 6 1 6 1 7 1 7 4 8 1 8 4 9 1 9 5 10 1 10 6 11 1 11 6 12 1 12 6 13 1 @MOLECULE FDBF04429 14 13 0 0 0 SMALL GASTEIGER @ATOM 1 O -2.2380 0.8840 -1.6410 O.3 1 UNK -0.3777 2 C -1.4150 2.0440 -1.9250 C.3 1 UNK 0.0369 3 C1 -6.0850 -0.3350 -0.4420 C.2 1 UNK 0.2229 4 N -4.9200 0.3390 -0.5930 N.am 1 UNK -0.1937 5 O1 -6.1040 -1.4430 0.0760 O.2 1 UNK -0.2774 6 C2 -2.3870 0.5300 -0.2420 C.3 1 UNK 0.0803 7 C3 -3.6910 -0.3140 -0.1640 C.2 1 UNK 0.0231 8 H -1.3794 2.2059 -2.9821 H 1 UNK 0.0524 9 H1 -0.4245 1.8775 -1.5561 H 1 UNK 0.0524 10 H2 -1.8340 2.9044 -1.4464 H 1 UNK 0.0524 11 H3 -6.9667 0.0910 -0.7677 H 1 UNK 0.1272 12 H4 -2.4749 1.4107 0.3593 H 1 UNK 0.0617 13 H5 -1.5401 -0.0129 0.1226 H 1 UNK 0.0617 14 H6 -3.6856 -1.2887 0.1750 H 1 UNK 0.0779 @BOND 1 2 1 1 2 1 6 1 3 4 3 1 4 4 7 2 5 3 5 2 6 6 7 1 7 2 8 1 8 2 9 1 9 2 10 1 10 3 11 1 11 6 12 1 12 6 13 1 13 7 14 1 @MOLECULE FDBF04432 21 21 0 0 0 SMALL GASTEIGER @ATOM 1 O -6.2750 2.0780 -1.9930 O.3 1 UNK -0.5060 2 C -8.7180 1.8790 -2.0980 C.ar 1 UNK -0.0194 3 C1 -9.8930 1.2100 -1.7410 C.ar 1 UNK -0.0583 4 C2 -9.8290 0.0500 -0.9670 C.ar 1 UNK -0.0608 5 C3 -8.5870 -0.4340 -0.5550 C.ar 1 UNK -0.0460 6 C4 -7.4090 0.2370 -0.9040 C.ar 1 UNK 0.0800 7 C5 -7.4690 1.4090 -1.6720 C.ar 1 UNK 0.1290 8 C6 -6.0850 -0.3350 -0.4420 C.2 1 UNK 0.2704 9 N -4.9200 0.3390 -0.5930 N.am 1 UNK -0.1891 10 O1 -6.1040 -1.4430 0.0760 O.2 1 UNK -0.2680 11 C7 -2.3870 0.5300 -0.2420 C.3 1 UNK -0.0315 12 C8 -3.6910 -0.3140 -0.1640 C.2 1 UNK -0.0049 13 H -6.3005 2.8621 -2.5054 H 1 UNK 0.2922 14 H1 -8.7716 2.7283 -2.6817 H 1 UNK 0.0654 15 H2 -10.8079 1.5740 -2.0499 H 1 UNK 0.0619 16 H3 -10.6942 -0.4460 -0.7015 H 1 UNK 0.0618 17 H4 -8.5363 -1.2946 0.0123 H 1 UNK 0.0626 18 H5 -1.5605 -0.0583 0.0982 H 1 UNK 0.0285 19 H6 -2.4860 1.3974 0.3766 H 1 UNK 0.0285 20 H7 -2.2173 0.8315 -1.2545 H 1 UNK 0.0285 21 H8 -3.6856 -1.2887 0.1750 H 1 UNK 0.0753 @BOND 1 2 3 ar 2 2 7 ar 3 1 7 1 4 3 4 ar 5 7 6 ar 6 4 5 ar 7 6 5 ar 8 6 8 1 9 9 8 1 10 9 12 2 11 8 10 2 12 11 12 1 13 1 13 1 14 2 14 1 15 3 15 1 16 4 16 1 17 5 17 1 18 11 18 1 19 11 19 1 20 11 20 1 21 12 21 1 @MOLECULE FDBF04433 23 23 0 0 0 SMALL GASTEIGER @ATOM 1 C -8.7180 1.8790 -2.0980 C.ar 1 UNK -0.0610 2 C1 -9.8930 1.2100 -1.7410 C.ar 1 UNK -0.0617 3 C2 -9.8290 0.0500 -0.9670 C.ar 1 UNK -0.0610 4 C3 -8.5870 -0.4340 -0.5550 C.ar 1 UNK -0.0496 5 C4 -7.4090 0.2370 -0.9040 C.ar 1 UNK 0.0387 6 C5 -7.4690 1.4090 -1.6720 C.ar 1 UNK -0.0496 7 C6 -6.0850 -0.3350 -0.4420 C.2 1 UNK 0.2669 8 N -4.9200 0.3390 -0.5930 N.am 1 UNK -0.1889 9 O -6.1040 -1.4430 0.0760 O.2 1 UNK -0.2681 10 C7 -2.3870 0.5300 -0.2420 C.3 1 UNK -0.0223 11 C8 -3.6910 -0.3140 -0.1640 C.2 1 UNK -0.0021 12 C9 -1.2750 -0.3750 0.3760 C.3 1 UNK -0.0606 13 H -8.7716 2.7283 -2.6817 H 1 UNK 0.0618 14 H1 -10.8079 1.5740 -2.0499 H 1 UNK 0.0618 15 H2 -10.6942 -0.4460 -0.7015 H 1 UNK 0.0618 16 H3 -8.5363 -1.2946 0.0123 H 1 UNK 0.0625 17 H4 -6.6058 1.9176 -1.9196 H 1 UNK 0.0625 18 H5 -2.4910 1.4338 0.3212 H 1 UNK 0.0318 19 H6 -2.1562 0.8169 -1.2467 H 1 UNK 0.0318 20 H7 -3.6856 -1.2887 0.1750 H 1 UNK 0.0756 21 H8 -1.5448 -0.6379 1.3775 H 1 UNK 0.0233 22 H9 -0.3464 0.1566 0.3846 H 1 UNK 0.0233 23 H10 -1.1717 -1.2639 -0.2106 H 1 UNK 0.0233 @BOND 1 1 2 ar 2 1 6 ar 3 2 3 ar 4 6 5 ar 5 3 4 ar 6 5 4 ar 7 5 7 1 8 8 7 1 9 8 11 2 10 7 9 2 11 10 11 1 12 10 12 1 13 1 13 1 14 2 14 1 15 3 15 1 16 4 16 1 17 6 17 1 18 10 18 1 19 10 19 1 20 11 20 1 21 12 21 1 22 12 22 1 23 12 23 1 @MOLECULE FDBF04435 17 16 0 0 0 SMALL GASTEIGER @ATOM 1 C -6.0850 -0.3350 -0.4420 C.2 1 UNK 0.2229 2 N -4.9200 0.3390 -0.5930 N.am 1 UNK -0.1934 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 0.0884 5 C2 -3.6910 -0.3140 -0.1640 C.2 1 UNK 0.0259 6 C3 -1.2750 -0.3750 0.3760 C.3 1 UNK -0.0338 7 O1 -2.2380 0.8840 -1.6410 O.3 1 UNK -0.3747 8 C4 -1.4150 2.0440 -1.9250 C.3 1 UNK 0.0372 9 H -6.9667 0.0910 -0.7677 H 1 UNK 0.1272 10 H1 -2.3624 1.4513 0.3017 H 1 UNK 0.0650 11 H2 -3.6856 -1.2887 0.1750 H 1 UNK 0.0782 12 H3 -1.2560 -1.3153 -0.1342 H 1 UNK 0.0258 13 H4 -1.4819 -0.5361 1.4134 H 1 UNK 0.0258 14 H5 -0.3250 0.1063 0.2724 H 1 UNK 0.0258 15 H6 -1.3794 2.2059 -2.9821 H 1 UNK 0.0524 16 H7 -0.4245 1.8775 -1.5561 H 1 UNK 0.0524 17 H8 -1.8340 2.9044 -1.4464 H 1 UNK 0.0524 @BOND 1 8 7 1 2 7 4 1 3 2 1 1 4 2 5 2 5 1 3 2 6 4 5 1 7 4 6 1 8 1 9 1 9 4 10 1 10 5 11 1 11 6 12 1 12 6 13 1 13 6 14 1 14 8 15 1 15 8 16 1 16 8 17 1 @MOLECULE FDBF04437 24 24 0 0 0 SMALL GASTEIGER @ATOM 1 O -6.2750 2.0780 -1.9930 O.3 1 UNK -0.5060 2 C -8.7180 1.8790 -2.0980 C.ar 1 UNK -0.0194 3 C1 -9.8930 1.2100 -1.7410 C.ar 1 UNK -0.0583 4 C2 -9.8290 0.0500 -0.9670 C.ar 1 UNK -0.0608 5 C3 -8.5870 -0.4340 -0.5550 C.ar 1 UNK -0.0460 6 C4 -7.4090 0.2370 -0.9040 C.ar 1 UNK 0.0800 7 C5 -7.4690 1.4090 -1.6720 C.ar 1 UNK 0.1290 8 C6 -6.0850 -0.3350 -0.4420 C.2 1 UNK 0.2704 9 N -4.9200 0.3390 -0.5930 N.am 1 UNK -0.1888 10 O1 -6.1040 -1.4430 0.0760 O.2 1 UNK -0.2680 11 C7 -2.3870 0.5300 -0.2420 C.3 1 UNK -0.0223 12 C8 -3.6910 -0.3140 -0.1640 C.2 1 UNK -0.0021 13 C9 -1.2750 -0.3750 0.3760 C.3 1 UNK -0.0606 14 H -6.3005 2.8621 -2.5054 H 1 UNK 0.2922 15 H1 -8.7716 2.7283 -2.6817 H 1 UNK 0.0654 16 H2 -10.8079 1.5740 -2.0499 H 1 UNK 0.0619 17 H3 -10.6942 -0.4460 -0.7015 H 1 UNK 0.0618 18 H4 -8.5363 -1.2946 0.0123 H 1 UNK 0.0626 19 H5 -2.4910 1.4338 0.3212 H 1 UNK 0.0318 20 H6 -2.1562 0.8169 -1.2467 H 1 UNK 0.0318 21 H7 -3.6856 -1.2887 0.1750 H 1 UNK 0.0756 22 H8 -1.5448 -0.6379 1.3775 H 1 UNK 0.0233 23 H9 -0.3464 0.1566 0.3846 H 1 UNK 0.0233 24 H10 -1.1717 -1.2639 -0.2106 H 1 UNK 0.0233 @BOND 1 2 3 ar 2 2 7 ar 3 1 7 1 4 3 4 ar 5 7 6 ar 6 4 5 ar 7 6 5 ar 8 6 8 1 9 9 8 1 10 9 12 2 11 8 10 2 12 11 12 1 13 11 13 1 14 1 14 1 15 2 15 1 16 3 16 1 17 4 17 1 18 5 18 1 19 11 19 1 20 11 20 1 21 12 21 1 22 13 22 1 23 13 23 1 24 13 24 1 @MOLECULE FDBF04441 24 24 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.9730 -3.4200 0.2360 C.3 1 UNK -0.0215 2 C1 3.5630 -4.3220 1.3060 C.3 1 UNK -0.0622 3 O 2.8740 -1.1990 -0.6610 O.3 1 UNK -0.4919 4 N 4.7430 3.0830 0.4750 N.pl3 1 UNK -0.3579 5 C2 1.4090 0.6820 -0.4010 C.ar 1 UNK -0.0198 6 C3 2.6870 0.1240 -0.3900 C.ar 1 UNK 0.1222 7 C4 3.7940 0.9210 -0.0990 C.ar 1 UNK 0.0007 8 C5 3.6230 2.2760 0.1810 C.ar 1 UNK 0.0280 9 C6 2.3450 2.8350 0.1700 C.ar 1 UNK -0.0408 10 C7 1.2380 2.0380 -0.1210 C.ar 1 UNK -0.0566 11 C8 3.4770 -1.9900 0.3610 C.3 1 UNK 0.0893 12 H 3.2455 -3.8003 -0.7263 H 1 UNK 0.0295 13 H1 1.9101 -3.4098 0.3589 H 1 UNK 0.0295 14 H2 4.6277 -4.3482 1.2031 H 1 UNK 0.0231 15 H3 3.1696 -5.3109 1.1955 H 1 UNK 0.0231 16 H4 3.3074 -3.9424 2.2732 H 1 UNK 0.0231 17 H5 5.6452 2.6890 0.4829 H 1 UNK 0.1423 18 H6 4.6221 4.0399 0.6722 H 1 UNK 0.1423 19 H7 0.5900 0.0921 -0.6162 H 1 UNK 0.0654 20 H8 4.7396 0.5077 -0.0910 H 1 UNK 0.0672 21 H9 2.2186 3.8381 0.3771 H 1 UNK 0.0636 22 H10 0.2924 2.4513 -0.1292 H 1 UNK 0.0619 23 H11 3.2134 -1.5985 1.3213 H 1 UNK 0.0696 24 H12 4.5416 -1.9694 0.2560 H 1 UNK 0.0696 @BOND 1 3 6 1 2 3 11 1 3 5 6 ar 4 5 10 ar 5 6 7 ar 6 10 9 ar 7 7 8 ar 8 9 8 ar 9 8 4 1 10 1 11 1 11 1 2 1 12 1 12 1 13 1 13 1 14 2 14 1 15 2 15 1 16 2 16 1 17 4 17 1 18 4 18 1 19 5 19 1 20 7 20 1 21 9 21 1 22 10 22 1 23 11 23 1 24 11 24 1 @MOLECULE FDBF04442 17 17 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.7750 0.2000 -1.4210 C.3 1 UNK 0.0693 2 N -1.8400 0.2200 -0.4490 N.pl3 1 UNK -0.2274 3 C1 -2.4850 1.4700 -0.0850 C.3 1 UNK 0.0805 4 C2 -3.3400 1.0550 1.1140 C.3 1 UNK -0.0058 5 C3 -3.7000 -0.4090 0.8560 C.3 1 UNK 0.0536 6 C4 -2.5240 -0.8770 0.0310 C.2 1 UNK 0.2801 7 N1 -2.3160 -2.1380 -0.1450 N.2 1 UNK -0.1038 8 H -0.4362 1.1991 -1.5995 H 1 UNK 0.0689 9 H1 -1.1347 -0.2234 -2.3355 H 1 UNK 0.0689 10 H2 0.0361 -0.3906 -1.0493 H 1 UNK 0.0689 11 H3 -3.0918 1.8407 -0.8845 H 1 UNK 0.0726 12 H4 -1.7977 2.2612 0.1307 H 1 UNK 0.0726 13 H5 -4.2240 1.6552 1.1712 H 1 UNK 0.0307 14 H6 -2.8215 1.1839 2.0411 H 1 UNK 0.0307 15 H7 -3.7768 -0.9582 1.7711 H 1 UNK 0.0388 16 H8 -4.6466 -0.5438 0.3758 H 1 UNK 0.0388 17 H9 -1.5489 -2.4400 -0.6831 H 1 UNK 0.3629 @BOND 1 1 2 1 2 2 3 1 3 2 6 1 4 7 6 2 5 3 4 1 6 6 5 1 7 5 4 1 8 1 8 1 9 1 9 1 10 1 10 1 11 3 11 1 12 3 12 1 13 4 13 1 14 4 14 1 15 5 15 1 16 5 16 1 17 7 17 1 @MOLECULE FDBF04443 14 14 0 0 0 SMALL GASTEIGER @ATOM 1 N -1.8400 0.2200 -0.4490 N.pl3 1 UNK -0.2378 2 C -2.4850 1.4700 -0.0850 C.3 1 UNK 0.0784 3 C1 -3.3400 1.0550 1.1140 C.3 1 UNK -0.0060 4 C2 -3.7000 -0.4090 0.8560 C.3 1 UNK 0.0535 5 C3 -2.5240 -0.8770 0.0310 C.2 1 UNK 0.2782 6 N1 -2.3160 -2.1380 -0.1450 N.2 1 UNK -0.1040 7 H -1.0110 0.1628 -0.9770 H 1 UNK 0.2910 8 H1 -3.0918 1.8407 -0.8845 H 1 UNK 0.0724 9 H2 -1.7977 2.2612 0.1307 H 1 UNK 0.0724 10 H3 -4.2240 1.6552 1.1712 H 1 UNK 0.0307 11 H4 -2.8215 1.1839 2.0411 H 1 UNK 0.0307 12 H5 -4.6167 -0.4943 0.3108 H 1 UNK 0.0388 13 H6 -3.8578 -0.9795 1.7474 H 1 UNK 0.0388 14 H7 -1.5489 -2.4400 -0.6831 H 1 UNK 0.3629 @BOND 1 1 2 1 2 1 5 1 3 2 3 1 4 3 4 1 5 4 5 1 6 5 6 2 7 1 7 1 8 2 8 1 9 2 9 1 10 3 10 1 11 3 11 1 12 4 12 1 13 4 13 1 14 6 14 1 @MOLECULE FDBF04444 20 20 0 0 0 SMALL GASTEIGER @ATOM 1 C 5.4200 0.4280 -0.4420 C.3 1 UNK 0.0868 2 C1 6.7060 0.7930 0.2860 C.3 1 UNK -0.0307 3 C2 0.8160 -1.3850 -0.0250 C.ar 1 UNK 0.1171 4 C3 1.4360 -0.6050 -1.0010 C.ar 1 UNK -0.0167 5 C4 2.8170 -0.4080 -0.9630 C.ar 1 UNK -0.0165 6 C5 3.5770 -0.9920 0.0500 C.ar 1 UNK 0.1207 7 C6 2.9560 -1.7730 1.0260 C.ar 1 UNK -0.0165 8 C7 1.5760 -1.9690 0.9880 C.ar 1 UNK -0.0167 9 O -0.5410 -1.5780 -0.0630 O.3 1 UNK -0.5068 10 O1 4.9240 -0.8010 0.0870 O.3 1 UNK -0.4922 11 H 4.6937 1.2005 -0.2980 H 1 UNK 0.0694 12 H1 5.6132 0.3211 -1.4890 H 1 UNK 0.0694 13 H2 6.5062 0.8984 1.3319 H 1 UNK 0.0262 14 H3 7.0844 1.7166 -0.0997 H 1 UNK 0.0262 15 H4 7.4314 0.0206 0.1376 H 1 UNK 0.0262 16 H5 0.8736 -0.1736 -1.7511 H 1 UNK 0.0655 17 H6 3.2759 0.1698 -1.6845 H 1 UNK 0.0655 18 H7 3.5182 -2.2054 1.7757 H 1 UNK 0.0655 19 H8 1.1169 -2.5464 1.7097 H 1 UNK 0.0655 20 H9 -1.0512 -1.1854 -0.7438 H 1 UNK 0.2921 @BOND 1 4 5 ar 2 4 3 ar 3 5 6 ar 4 1 10 1 5 1 2 1 6 9 3 1 7 3 8 ar 8 6 10 1 9 6 7 ar 10 8 7 ar 11 1 11 1 12 1 12 1 13 2 13 1 14 2 14 1 15 2 15 1 16 4 16 1 17 5 17 1 18 7 18 1 19 8 19 1 20 9 20 1 @MOLECULE FDBF04445 23 23 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.3220 -0.5320 -0.6240 C.3 1 UNK 0.0893 2 C1 -2.6980 -0.5410 0.0280 C.3 1 UNK -0.0215 3 C2 0.8160 -1.3850 -0.0250 C.ar 1 UNK 0.1207 4 C3 1.4360 -0.6050 -1.0010 C.ar 1 UNK -0.0165 5 C4 2.8170 -0.4080 -0.9630 C.ar 1 UNK -0.0167 6 C5 3.5770 -0.9920 0.0500 C.ar 1 UNK 0.1171 7 C6 2.9560 -1.7730 1.0260 C.ar 1 UNK -0.0167 8 C7 1.5760 -1.9690 0.9880 C.ar 1 UNK -0.0165 9 O -0.5410 -1.5780 -0.0630 O.3 1 UNK -0.4920 10 C8 -3.5840 0.5720 -0.5210 C.3 1 UNK -0.0622 11 O1 4.9240 -0.8010 0.0870 O.3 1 UNK -0.5068 12 H -1.4229 -0.6846 -1.6782 H 1 UNK 0.0696 13 H1 -0.8447 0.4100 -0.4513 H 1 UNK 0.0696 14 H2 -2.5836 -0.4057 1.0832 H 1 UNK 0.0295 15 H3 -3.1654 -1.4791 -0.1874 H 1 UNK 0.0295 16 H4 0.8736 -0.1736 -1.7511 H 1 UNK 0.0655 17 H5 3.2759 0.1698 -1.6845 H 1 UNK 0.0655 18 H6 3.5182 -2.2054 1.7757 H 1 UNK 0.0655 19 H7 1.1169 -2.5464 1.7097 H 1 UNK 0.0655 20 H8 -3.1335 1.5206 -0.3156 H 1 UNK 0.0231 21 H9 -4.5457 0.5253 -0.0543 H 1 UNK 0.0231 22 H10 -3.6945 0.4511 -1.5784 H 1 UNK 0.0231 23 H11 5.3410 -0.2767 -0.5681 H 1 UNK 0.2921 @BOND 1 4 5 ar 2 4 3 ar 3 5 6 ar 4 1 9 1 5 1 2 1 6 10 2 1 7 9 3 1 8 3 8 ar 9 6 11 1 10 6 7 ar 11 8 7 ar 12 1 12 1 13 1 13 1 14 2 14 1 15 2 15 1 16 4 16 1 17 5 17 1 18 7 18 1 19 8 19 1 20 10 20 1 21 10 21 1 22 10 22 1 23 11 23 1 @MOLECULE FDBF04446 23 23 0 0 0 SMALL GASTEIGER @ATOM 1 C 5.4200 0.4280 -0.4420 C.3 1 UNK 0.0788 2 C1 -1.3220 -0.5320 -0.6240 C.3 1 UNK 0.0868 3 C2 -2.6980 -0.5410 0.0280 C.3 1 UNK -0.0307 4 C3 0.8160 -1.3850 -0.0250 C.ar 1 UNK 0.1207 5 C4 1.4360 -0.6050 -1.0010 C.ar 1 UNK -0.0165 6 C5 2.8170 -0.4080 -0.9630 C.ar 1 UNK -0.0165 7 C6 3.5770 -0.9920 0.0500 C.ar 1 UNK 0.1203 8 C7 2.9560 -1.7730 1.0260 C.ar 1 UNK -0.0165 9 C8 1.5760 -1.9690 0.9880 C.ar 1 UNK -0.0165 10 O -0.5410 -1.5780 -0.0630 O.3 1 UNK -0.4922 11 O1 4.9240 -0.8010 0.0870 O.3 1 UNK -0.4951 12 H 6.4860 0.4504 -0.3524 H 1 UNK 0.0660 13 H1 4.9989 1.2467 0.1032 H 1 UNK 0.0660 14 H2 5.1470 0.5084 -1.4735 H 1 UNK 0.0660 15 H3 -1.4229 -0.6846 -1.6782 H 1 UNK 0.0694 16 H4 -0.8447 0.4100 -0.4513 H 1 UNK 0.0694 17 H5 -3.1700 -1.4850 -0.1481 H 1 UNK 0.0262 18 H6 -3.2964 0.2407 -0.3912 H 1 UNK 0.0262 19 H7 -2.5945 -0.3850 1.0815 H 1 UNK 0.0262 20 H8 0.8736 -0.1736 -1.7511 H 1 UNK 0.0655 21 H9 3.2759 0.1698 -1.6845 H 1 UNK 0.0655 22 H10 3.5182 -2.2054 1.7757 H 1 UNK 0.0655 23 H11 1.1169 -2.5464 1.7097 H 1 UNK 0.0655 @BOND 1 5 6 ar 2 5 4 ar 3 6 7 ar 4 2 10 1 5 2 3 1 6 1 11 1 7 10 4 1 8 4 9 ar 9 7 11 1 10 7 8 ar 11 9 8 ar 12 1 12 1 13 1 13 1 14 1 14 1 15 2 15 1 16 2 16 1 17 3 17 1 18 3 18 1 19 3 19 1 20 5 20 1 21 6 21 1 22 8 22 1 23 9 23 1 @MOLECULE FDBF04447 19 20 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.7420 -2.4110 0.1220 C.3 1 UNK 0.0693 2 O -0.4920 -2.0480 0.7250 O.3 1 UNK -0.3904 3 O1 4.2710 1.9260 0.3780 O.3 1 UNK -0.4526 4 C1 3.3710 0.9240 0.1860 C.ar 1 UNK 0.1662 5 C2 2.5480 0.7740 -0.9110 C.ar 1 UNK -0.0158 6 C3 1.6840 -0.3230 -0.9290 C.ar 1 UNK -0.0527 7 C4 1.6650 -1.2360 0.1400 C.ar 1 UNK -0.0185 8 C5 2.5100 -1.0620 1.2400 C.ar 1 UNK -0.0108 9 C6 3.3530 0.0300 1.2320 C.ar 1 UNK 0.1666 10 O2 4.2390 0.3610 2.2110 O.3 1 UNK -0.4526 11 C7 4.8180 1.5630 1.6620 C.3 1 UNK 0.2332 12 H 1.1821 -3.2196 0.6673 H 1 UNK 0.0607 13 H1 0.5707 -2.7168 -0.8890 H 1 UNK 0.0607 14 H2 -0.3350 -1.7711 1.6413 H 1 UNK 0.2098 15 H3 2.5701 1.4491 -1.6913 H 1 UNK 0.0655 16 H4 1.0540 -0.4647 -1.7340 H 1 UNK 0.0622 17 H5 2.5034 -1.7265 2.0296 H 1 UNK 0.0659 18 H6 4.6421 2.3673 2.3455 H 1 UNK 0.1166 19 H7 5.8617 1.3750 1.5196 H 1 UNK 0.1166 @BOND 1 6 5 ar 2 6 7 ar 3 5 4 ar 4 1 7 1 5 1 2 1 6 7 8 ar 7 4 3 1 8 4 9 ar 9 3 11 1 10 9 8 ar 11 9 10 1 12 11 10 1 13 1 12 1 14 1 13 1 15 2 14 1 16 5 15 1 17 6 16 1 18 8 17 1 19 11 18 1 20 11 19 1 @MOLECULE FDBF04448 22 23 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.7420 -2.4110 0.1220 C.3 1 UNK 0.0696 2 C1 0.7830 -0.5110 -2.1060 C.3 1 UNK -0.0393 3 O -0.4920 -2.0480 0.7250 O.3 1 UNK -0.3904 4 O1 4.2710 1.9260 0.3780 O.3 1 UNK -0.4526 5 C2 3.3710 0.9240 0.1860 C.ar 1 UNK 0.1665 6 C3 2.5480 0.7740 -0.9110 C.ar 1 UNK -0.0129 7 C4 1.6840 -0.3230 -0.9290 C.ar 1 UNK -0.0414 8 C5 1.6650 -1.2360 0.1400 C.ar 1 UNK -0.0156 9 C6 2.5100 -1.0620 1.2400 C.ar 1 UNK -0.0105 10 C7 3.3530 0.0300 1.2320 C.ar 1 UNK 0.1666 11 O2 4.2390 0.3610 2.2110 O.3 1 UNK -0.4526 12 C8 4.8180 1.5630 1.6620 C.3 1 UNK 0.2332 13 H 1.1821 -3.2196 0.6673 H 1 UNK 0.0607 14 H1 0.5707 -2.7168 -0.8890 H 1 UNK 0.0607 15 H2 0.9436 0.2803 -2.8081 H 1 UNK 0.0278 16 H3 -0.2362 -0.4978 -1.7806 H 1 UNK 0.0278 17 H4 0.9964 -1.4502 -2.5721 H 1 UNK 0.0278 18 H5 -0.3350 -1.7711 1.6413 H 1 UNK 0.2098 19 H6 2.5701 1.4491 -1.6913 H 1 UNK 0.0658 20 H7 2.5034 -1.7265 2.0296 H 1 UNK 0.0659 21 H8 4.6421 2.3673 2.3455 H 1 UNK 0.1166 22 H9 5.8617 1.3750 1.5196 H 1 UNK 0.1166 @BOND 1 2 7 1 2 7 6 ar 3 7 8 ar 4 6 5 ar 5 1 8 1 6 1 3 1 7 8 9 ar 8 5 4 1 9 5 10 ar 10 4 12 1 11 10 9 ar 12 10 11 1 13 12 11 1 14 1 13 1 15 1 14 1 16 2 15 1 17 2 16 1 18 2 17 1 19 3 18 1 20 6 19 1 21 9 20 1 22 12 21 1 23 12 22 1 @MOLECULE FDBF04449 22 23 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.4090 -3.1340 0.7330 C.3 1 UNK 0.0369 2 C1 0.7420 -2.4110 0.1220 C.3 1 UNK 0.0724 3 O -0.4920 -2.0480 0.7250 O.3 1 UNK -0.3784 4 O1 4.2710 1.9260 0.3780 O.3 1 UNK -0.4526 5 C2 3.3710 0.9240 0.1860 C.ar 1 UNK 0.1662 6 C3 2.5480 0.7740 -0.9110 C.ar 1 UNK -0.0158 7 C4 1.6840 -0.3230 -0.9290 C.ar 1 UNK -0.0527 8 C5 1.6650 -1.2360 0.1400 C.ar 1 UNK -0.0183 9 C6 2.5100 -1.0620 1.2400 C.ar 1 UNK -0.0108 10 C7 3.3530 0.0300 1.2320 C.ar 1 UNK 0.1666 11 O2 4.2390 0.3610 2.2110 O.3 1 UNK -0.4526 12 C8 4.8180 1.5630 1.6620 C.3 1 UNK 0.2332 13 H -2.3241 -2.8247 1.1932 H 1 UNK 0.0524 14 H1 -0.9906 -3.9501 1.2842 H 1 UNK 0.0524 15 H2 -1.6026 -3.4448 -0.2724 H 1 UNK 0.0524 16 H3 1.1821 -3.2196 0.6673 H 1 UNK 0.0610 17 H4 0.5707 -2.7168 -0.8890 H 1 UNK 0.0610 18 H5 2.5701 1.4491 -1.6913 H 1 UNK 0.0655 19 H6 1.0540 -0.4647 -1.7340 H 1 UNK 0.0622 20 H7 2.5034 -1.7265 2.0296 H 1 UNK 0.0659 21 H8 4.6421 2.3673 2.3455 H 1 UNK 0.1166 22 H9 5.8617 1.3750 1.5196 H 1 UNK 0.1166 @BOND 1 7 6 ar 2 7 8 ar 3 6 5 ar 4 2 8 1 5 2 3 1 6 8 9 ar 7 5 4 1 8 5 10 ar 9 4 12 1 10 3 1 1 11 10 9 ar 12 10 11 1 13 12 11 1 14 1 13 1 15 1 14 1 16 1 15 1 17 2 16 1 18 2 17 1 19 6 18 1 20 7 19 1 21 9 20 1 22 12 21 1 23 12 22 1 @MOLECULE FDBF04450 28 29 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.7420 -2.4110 0.1220 C.3 1 UNK 0.0696 2 C1 1.4350 -1.3610 -3.2040 C.3 1 UNK -0.0519 3 C2 0.5000 -1.5760 -4.3830 C.3 1 UNK -0.0650 4 C3 0.7830 -0.5110 -2.1060 C.3 1 UNK -0.0275 5 O -0.4920 -2.0480 0.7250 O.3 1 UNK -0.3904 6 O1 4.2710 1.9260 0.3780 O.3 1 UNK -0.4526 7 C4 3.3710 0.9240 0.1860 C.ar 1 UNK 0.1665 8 C5 2.5480 0.7740 -0.9110 C.ar 1 UNK -0.0126 9 C6 1.6840 -0.3230 -0.9290 C.ar 1 UNK -0.0383 10 C7 1.6650 -1.2360 0.1400 C.ar 1 UNK -0.0153 11 C8 2.5100 -1.0620 1.2400 C.ar 1 UNK -0.0105 12 C9 3.3530 0.0300 1.2320 C.ar 1 UNK 0.1666 13 O2 4.2390 0.3610 2.2110 O.3 1 UNK -0.4526 14 C10 4.8180 1.5630 1.6620 C.3 1 UNK 0.2332 15 H 1.1821 -3.2196 0.6673 H 1 UNK 0.0607 16 H1 0.5707 -2.7168 -0.8890 H 1 UNK 0.0607 17 H2 2.3176 -0.8638 -3.5484 H 1 UNK 0.0266 18 H3 1.6698 -2.3182 -2.7875 H 1 UNK 0.0266 19 H4 0.2503 -0.6305 -4.8172 H 1 UNK 0.0230 20 H5 -0.3926 -2.0608 -4.0466 H 1 UNK 0.0230 21 H6 0.9841 -2.1880 -5.1151 H 1 UNK 0.0230 22 H7 -0.1129 -0.9970 -1.7802 H 1 UNK 0.0313 23 H8 0.5743 0.4543 -2.5178 H 1 UNK 0.0313 24 H9 -0.3350 -1.7711 1.6413 H 1 UNK 0.2098 25 H10 2.5701 1.4491 -1.6913 H 1 UNK 0.0658 26 H11 2.5034 -1.7265 2.0296 H 1 UNK 0.0659 27 H12 4.6421 2.3673 2.3455 H 1 UNK 0.1166 28 H13 5.8617 1.3750 1.5196 H 1 UNK 0.1166 @BOND 1 3 2 1 2 2 4 1 3 4 9 1 4 9 8 ar 5 9 10 ar 6 8 7 ar 7 1 10 1 8 1 5 1 9 10 11 ar 10 7 6 1 11 7 12 ar 12 6 14 1 13 12 11 ar 14 12 13 1 15 14 13 1 16 1 15 1 17 1 16 1 18 2 17 1 19 2 18 1 20 3 19 1 21 3 20 1 22 3 21 1 23 4 22 1 24 4 23 1 25 5 24 1 26 8 25 1 27 11 26 1 28 14 27 1 29 14 28 1 @MOLECULE FDBF04451 25 26 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.4090 -3.1340 0.7330 C.3 1 UNK 0.0369 2 C1 0.7420 -2.4110 0.1220 C.3 1 UNK 0.0727 3 C2 0.7830 -0.5110 -2.1060 C.3 1 UNK -0.0393 4 O -0.4920 -2.0480 0.7250 O.3 1 UNK -0.3784 5 O1 4.2710 1.9260 0.3780 O.3 1 UNK -0.4526 6 C3 3.3710 0.9240 0.1860 C.ar 1 UNK 0.1665 7 C4 2.5480 0.7740 -0.9110 C.ar 1 UNK -0.0129 8 C5 1.6840 -0.3230 -0.9290 C.ar 1 UNK -0.0414 9 C6 1.6650 -1.2360 0.1400 C.ar 1 UNK -0.0153 10 C7 2.5100 -1.0620 1.2400 C.ar 1 UNK -0.0105 11 C8 3.3530 0.0300 1.2320 C.ar 1 UNK 0.1666 12 O2 4.2390 0.3610 2.2110 O.3 1 UNK -0.4526 13 C9 4.8180 1.5630 1.6620 C.3 1 UNK 0.2332 14 H -2.3241 -2.8247 1.1932 H 1 UNK 0.0524 15 H1 -0.9906 -3.9501 1.2842 H 1 UNK 0.0524 16 H2 -1.6026 -3.4448 -0.2724 H 1 UNK 0.0524 17 H3 1.1821 -3.2196 0.6673 H 1 UNK 0.0610 18 H4 0.5707 -2.7168 -0.8890 H 1 UNK 0.0610 19 H5 0.9436 0.2803 -2.8081 H 1 UNK 0.0278 20 H6 -0.2362 -0.4978 -1.7806 H 1 UNK 0.0278 21 H7 0.9964 -1.4502 -2.5721 H 1 UNK 0.0278 22 H8 2.5701 1.4491 -1.6913 H 1 UNK 0.0658 23 H9 2.5034 -1.7265 2.0296 H 1 UNK 0.0659 24 H10 4.6421 2.3673 2.3455 H 1 UNK 0.1166 25 H11 5.8617 1.3750 1.5196 H 1 UNK 0.1166 @BOND 1 3 8 1 2 8 7 ar 3 8 9 ar 4 7 6 ar 5 2 9 1 6 2 4 1 7 9 10 ar 8 6 5 1 9 6 11 ar 10 5 13 1 11 4 1 1 12 11 10 ar 13 11 12 1 14 13 12 1 15 1 14 1 16 1 15 1 17 1 16 1 18 2 17 1 19 2 18 1 20 3 19 1 21 3 20 1 22 3 21 1 23 7 22 1 24 10 23 1 25 13 24 1 26 13 25 1 @MOLECULE FDBF04452 25 26 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.4090 -3.1340 0.7330 C.3 1 UNK 0.0453 2 C1 0.7420 -2.4110 0.1220 C.3 1 UNK 0.0728 3 O -0.4920 -2.0480 0.7250 O.3 1 UNK -0.3755 4 O1 4.2710 1.9260 0.3780 O.3 1 UNK -0.4526 5 C2 3.3710 0.9240 0.1860 C.ar 1 UNK 0.1662 6 C3 2.5480 0.7740 -0.9110 C.ar 1 UNK -0.0158 7 C4 1.6840 -0.3230 -0.9290 C.ar 1 UNK -0.0527 8 C5 1.6650 -1.2360 0.1400 C.ar 1 UNK -0.0182 9 C6 2.5100 -1.0620 1.2400 C.ar 1 UNK -0.0108 10 C7 3.3530 0.0300 1.2320 C.ar 1 UNK 0.1666 11 O2 4.2390 0.3610 2.2110 O.3 1 UNK -0.4526 12 C8 4.8180 1.5630 1.6620 C.3 1 UNK 0.2332 13 C9 -2.6930 -2.6930 1.4080 C.3 1 UNK -0.0416 14 H -0.9857 -3.9566 1.2706 H 1 UNK 0.0557 15 H1 -1.6158 -3.4391 -0.2715 H 1 UNK 0.0557 16 H2 1.1821 -3.2196 0.6673 H 1 UNK 0.0610 17 H3 0.5707 -2.7168 -0.8890 H 1 UNK 0.0610 18 H4 2.5701 1.4491 -1.6913 H 1 UNK 0.0655 19 H5 1.0540 -0.4647 -1.7340 H 1 UNK 0.0622 20 H6 2.5034 -1.7265 2.0296 H 1 UNK 0.0659 21 H7 4.6421 2.3673 2.3455 H 1 UNK 0.1166 22 H8 5.8617 1.3750 1.5196 H 1 UNK 0.1166 23 H9 -2.4819 -2.3888 2.4119 H 1 UNK 0.0252 24 H10 -3.3872 -3.5071 1.4205 H 1 UNK 0.0252 25 H11 -3.1160 -1.8718 0.8680 H 1 UNK 0.0252 @BOND 1 7 6 ar 2 7 8 ar 3 6 5 ar 4 2 8 1 5 2 3 1 6 8 9 ar 7 5 4 1 8 5 10 ar 9 4 12 1 10 3 1 1 11 1 13 1 12 10 9 ar 13 10 11 1 14 12 11 1 15 1 14 1 16 1 15 1 17 2 16 1 18 2 17 1 19 6 18 1 20 7 19 1 21 9 20 1 22 12 21 1 23 12 22 1 24 13 23 1 25 13 24 1 26 13 25 1 @MOLECULE FDBF04453 26 26 0 0 0 SMALL GASTEIGER @ATOM 1 C -4.2600 -0.4400 -0.4340 C.3 1 UNK 0.0864 2 O -5.1200 -1.1180 0.4860 O.3 1 UNK -0.3887 3 C1 -3.8500 0.8950 0.1910 C.3 1 UNK -0.0357 4 C2 -3.0740 -1.3470 -0.7540 C.3 1 UNK 0.1151 5 C3 3.1840 -2.5560 -0.0750 C.3 1 UNK -0.0397 6 C4 1.7210 -2.3030 0.0630 C.ar 1 UNK -0.0502 7 C5 0.8520 -2.6570 -0.9690 C.ar 1 UNK -0.0554 8 C6 -0.5170 -2.4220 -0.8400 C.ar 1 UNK -0.0197 9 C7 -1.0080 -1.8330 0.3200 C.ar 1 UNK 0.1206 10 C8 -0.1480 -1.4780 1.3530 C.ar 1 UNK -0.0197 11 C9 1.2210 -1.7140 1.2240 C.ar 1 UNK -0.0554 12 O1 -2.3520 -1.6010 0.4470 O.3 1 UNK -0.4894 13 H -4.7483 -0.2247 -1.3614 H 1 UNK 0.0624 14 H1 -4.6387 -1.2928 1.3098 H 1 UNK 0.2099 15 H2 -3.3570 0.7157 1.1236 H 1 UNK 0.0256 16 H3 -4.7213 1.4934 0.3574 H 1 UNK 0.0256 17 H4 -3.1850 1.4094 -0.4709 H 1 UNK 0.0256 18 H5 -2.4339 -0.8649 -1.4631 H 1 UNK 0.0722 19 H6 -3.4237 -2.2690 -1.1694 H 1 UNK 0.0722 20 H7 3.3795 -3.0097 -1.0241 H 1 UNK 0.0278 21 H8 3.5080 -3.2107 0.7068 H 1 UNK 0.0278 22 H9 3.7142 -1.6291 -0.0067 H 1 UNK 0.0278 23 H10 1.2219 -3.0929 -1.8282 H 1 UNK 0.0621 24 H11 -1.1622 -2.6840 -1.6017 H 1 UNK 0.0654 25 H12 -0.5204 -1.0420 2.2111 H 1 UNK 0.0654 26 H13 1.8638 -1.4526 1.9879 H 1 UNK 0.0621 @BOND 1 7 8 ar 2 7 6 ar 3 8 9 ar 4 4 1 1 5 4 12 1 6 1 3 1 7 1 2 1 8 5 6 1 9 6 11 ar 10 9 12 1 11 9 10 ar 12 11 10 ar 13 1 13 1 14 2 14 1 15 3 15 1 16 3 16 1 17 3 17 1 18 4 18 1 19 4 19 1 20 5 20 1 21 5 21 1 22 5 22 1 23 7 23 1 24 8 24 1 25 10 25 1 26 11 26 1 @MOLECULE FDBF04454 17 17 0 0 0 SMALL GASTEIGER @ATOM 1 C 9.5060 -1.8360 -3.7410 C.2 1 UNK -0.0346 2 C1 9.5100 -0.5540 -4.1450 C.2 1 UNK -0.0374 3 C2 10.2510 -0.0860 -5.3900 C.2 1 UNK 0.0646 4 O 10.8100 -0.9800 -6.0800 O.co2 1 UNK -0.5452 5 O1 10.1840 1.1660 -5.5650 O.co2 1 UNK -0.5452 6 C3 8.1690 -4.0770 -1.0630 C.ar 1 UNK -0.0583 7 C4 8.9150 -3.6370 -2.1510 C.ar 1 UNK -0.0363 8 C5 8.7740 -2.3210 -2.5680 C.ar 1 UNK 0.0639 9 N 7.9450 -1.4480 -1.9430 N.ar 1 UNK -0.2556 10 C6 7.2170 -1.8850 -0.8910 C.ar 1 UNK 0.0282 11 C7 7.2970 -3.1950 -0.4300 C.ar 1 UNK -0.0436 12 H 10.0509 -2.5194 -4.2897 H 1 UNK 0.0639 13 H1 8.9893 0.1418 -3.5883 H 1 UNK 0.0636 14 H2 8.2608 -5.0487 -0.7277 H 1 UNK 0.0619 15 H3 9.5611 -4.2769 -2.6389 H 1 UNK 0.0639 16 H4 6.5817 -1.2257 -0.4148 H 1 UNK 0.0830 17 H5 6.7205 -3.5076 0.3668 H 1 UNK 0.0633 @BOND 1 4 3 ar 2 5 3 ar 3 3 2 1 4 2 1 2 5 1 8 1 6 8 7 ar 7 8 9 ar 8 7 6 ar 9 9 10 ar 10 6 11 ar 11 10 11 ar 12 1 12 1 13 2 13 1 14 6 14 1 15 7 15 1 16 10 16 1 17 11 17 1 @MOLECULE FDBF04455 21 21 0 0 0 SMALL GASTEIGER @ATOM 1 C 9.5060 -1.8360 -3.7410 C.2 1 UNK -0.0346 2 C1 9.5100 -0.5540 -4.1450 C.2 1 UNK -0.0374 3 C2 10.2510 -0.0860 -5.3900 C.2 1 UNK 0.0646 4 O 10.8100 -0.9800 -6.0800 O.co2 1 UNK -0.5452 5 O1 10.1840 1.1660 -5.5650 O.co2 1 UNK -0.5452 6 C3 8.1690 -4.0770 -1.0630 C.ar 1 UNK -0.0577 7 C4 8.9150 -3.6370 -2.1510 C.ar 1 UNK -0.0362 8 C5 8.7740 -2.3210 -2.5680 C.ar 1 UNK 0.0646 9 N 7.9450 -1.4480 -1.9430 N.ar 1 UNK -0.2479 10 C6 7.2170 -1.8850 -0.8910 C.ar 1 UNK 0.0640 11 C7 7.2970 -3.1950 -0.4300 C.ar 1 UNK -0.0363 12 C8 6.6490 0.4290 -0.3850 C.2 1 UNK -0.0967 13 C9 6.2940 -0.8750 -0.2910 C.2 1 UNK -0.0434 14 H 10.0509 -2.5194 -4.2897 H 1 UNK 0.0639 15 H1 8.9893 0.1418 -3.5883 H 1 UNK 0.0636 16 H2 8.2608 -5.0487 -0.7277 H 1 UNK 0.0619 17 H3 9.5611 -4.2769 -2.6389 H 1 UNK 0.0639 18 H4 6.7205 -3.5076 0.3668 H 1 UNK 0.0639 19 H5 6.0404 1.1597 0.0159 H 1 UNK 0.0535 20 H6 7.5281 0.6917 -0.8575 H 1 UNK 0.0535 21 H7 5.4195 -1.1598 0.1771 H 1 UNK 0.0633 @BOND 1 4 3 ar 2 5 3 ar 3 3 2 1 4 2 1 2 5 1 8 1 6 8 7 ar 7 8 9 ar 8 7 6 ar 9 9 10 ar 10 6 11 ar 11 10 11 ar 12 10 13 1 13 12 13 2 14 1 14 1 15 2 15 1 16 6 16 1 17 7 17 1 18 11 18 1 19 12 19 1 20 12 20 1 21 13 21 1 @MOLECULE FDBF04456 24 24 0 0 0 SMALL GASTEIGER @ATOM 1 C 9.5060 -1.8360 -3.7410 C.2 1 UNK -0.0346 2 C1 9.5100 -0.5540 -4.1450 C.2 1 UNK -0.0374 3 C2 10.2510 -0.0860 -5.3900 C.2 1 UNK 0.0646 4 O 10.8100 -0.9800 -6.0800 O.co2 1 UNK -0.5452 5 O1 10.1840 1.1660 -5.5650 O.co2 1 UNK -0.5452 6 C3 8.1690 -4.0770 -1.0630 C.ar 1 UNK -0.0577 7 C4 8.9150 -3.6370 -2.1510 C.ar 1 UNK -0.0362 8 C5 8.7740 -2.3210 -2.5680 C.ar 1 UNK 0.0646 9 N 7.9450 -1.4480 -1.9430 N.ar 1 UNK -0.2479 10 C6 7.2170 -1.8850 -0.8910 C.ar 1 UNK 0.0642 11 C7 7.2970 -3.1950 -0.4300 C.ar 1 UNK -0.0362 12 C8 5.8620 1.6210 0.0370 C.3 1 UNK -0.0465 13 C9 6.6490 0.4290 -0.3850 C.2 1 UNK -0.0851 14 C10 6.2940 -0.8750 -0.2910 C.2 1 UNK -0.0405 15 H 10.0509 -2.5194 -4.2897 H 1 UNK 0.0639 16 H1 8.9893 0.1418 -3.5883 H 1 UNK 0.0636 17 H2 8.2608 -5.0487 -0.7277 H 1 UNK 0.0619 18 H3 9.5611 -4.2769 -2.6389 H 1 UNK 0.0639 19 H4 6.7205 -3.5076 0.3668 H 1 UNK 0.0639 20 H5 6.4206 2.5094 -0.1718 H 1 UNK 0.0272 21 H6 5.6627 1.5634 1.0867 H 1 UNK 0.0272 22 H7 4.9373 1.6465 -0.5007 H 1 UNK 0.0272 23 H8 7.5753 0.6191 -0.7983 H 1 UNK 0.0570 24 H9 5.4195 -1.1598 0.1771 H 1 UNK 0.0635 @BOND 1 4 3 ar 2 5 3 ar 3 3 2 1 4 2 1 2 5 1 8 1 6 8 7 ar 7 8 9 ar 8 7 6 ar 9 9 10 ar 10 6 11 ar 11 10 11 ar 12 10 14 1 13 13 14 2 14 13 12 1 15 1 15 1 16 2 16 1 17 6 17 1 18 7 18 1 19 11 19 1 20 12 20 1 21 12 21 1 22 12 22 1 23 13 23 1 24 14 24 1 @MOLECULE FDBF04457 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.0770 2.4610 -0.7020 O.2 1 UNK -0.3006 2 C 1.9620 1.2560 -0.4970 C.2 1 UNK 0.1271 3 O1 -0.4150 2.5490 0.4230 O.2 1 UNK -0.3006 4 C1 -0.5880 1.3820 0.0190 C.2 1 UNK 0.1271 5 C2 0.6130 0.5580 -0.4720 C.3 1 UNK 0.0583 6 H 2.8138 0.6962 -0.3356 H 1 UNK 0.1030 7 H1 -1.5345 0.9708 0.0143 H 1 UNK 0.1030 8 H2 0.7025 -0.2953 0.1674 H 1 UNK 0.0413 9 H3 0.3967 0.3328 -1.4954 H 1 UNK 0.0413 @BOND 1 1 2 2 2 2 5 1 3 5 4 1 4 4 3 2 5 2 6 1 6 4 7 1 7 5 8 1 8 5 9 1 @MOLECULE FDBF04458 19 19 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.0770 2.4610 -0.7020 O.2 1 UNK -0.3006 2 C 1.9620 1.2560 -0.4970 C.2 1 UNK 0.1277 3 O1 -0.4150 2.5490 0.4230 O.2 1 UNK -0.2916 4 C1 -0.5880 1.3820 0.0190 C.2 1 UNK 0.1700 5 C2 0.6130 0.5580 -0.4720 C.3 1 UNK 0.0659 6 C3 -4.4150 -0.3430 0.0780 C.ar 1 UNK -0.0617 7 C4 -3.3640 -1.1050 -0.3680 C.ar 1 UNK -0.0611 8 C5 -2.0920 -0.5320 -0.3870 C.ar 1 UNK -0.0513 9 C6 -1.9140 0.7840 0.0390 C.ar 1 UNK 0.0178 10 C7 -3.0070 1.5270 0.4850 C.ar 1 UNK -0.0513 11 C8 -4.2780 0.9540 0.5050 C.ar 1 UNK -0.0611 12 H 2.8138 0.6962 -0.3356 H 1 UNK 0.1031 13 H1 0.7025 -0.2953 0.1674 H 1 UNK 0.0420 14 H2 0.3967 0.3328 -1.4954 H 1 UNK 0.0420 15 H3 -5.3558 -0.7669 0.0930 H 1 UNK 0.0618 16 H4 -3.5110 -2.0772 -0.6814 H 1 UNK 0.0618 17 H5 -1.2831 -1.0818 -0.7162 H 1 UNK 0.0624 18 H6 -2.8750 2.5008 0.8002 H 1 UNK 0.0624 19 H7 -5.0954 1.4919 0.8328 H 1 UNK 0.0618 @BOND 1 1 2 2 2 2 5 1 3 5 4 1 4 8 7 ar 5 8 9 ar 6 7 6 ar 7 4 9 1 8 4 3 2 9 9 10 ar 10 6 11 ar 11 10 11 ar 12 2 12 1 13 5 13 1 14 5 14 1 15 6 15 1 16 7 16 1 17 8 17 1 18 10 18 1 19 11 19 1 @MOLECULE FDBF04459 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 -0.4290 4.7020 0.3290 C.3 1 UNK 0.0000 5 H -0.9621 8.0253 -1.8906 H 1 UNK 0.0000 6 H1 -0.4906 7.1589 -2.8936 H 1 UNK 0.0000 7 H2 -0.0629 3.8008 -0.1167 H 1 UNK 0.0000 8 H3 -1.3957 4.5237 0.7517 H 1 UNK 0.0000 9 H4 0.2439 5.0183 1.0984 H 1 UNK 0.0000 @BOND 1 3 1 1 2 2 1 1 3 1 4 1 4 2 5 1 5 3 6 1 6 4 7 1 7 4 8 1 8 4 9 1 @MOLECULE FDBF04460 26 26 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.4290 4.7020 0.3290 C.3 1 UNK 0.0001 2 C1 -3.7800 3.2360 -0.2010 C.3 1 UNK 0.0884 3 C2 -2.6040 4.1860 -0.1290 C.2 1 UNK 0.2300 4 N -1.4830 3.7070 0.2540 N.am 1 UNK -0.3171 5 O -2.8180 5.4610 -0.4730 O.2 1 UNK -0.2741 6 C3 -9.9580 5.2790 0.0180 C.ar 1 UNK -0.0420 7 C4 -9.8730 3.8860 -0.0210 C.ar 1 UNK 0.0418 8 C5 -8.6210 3.2660 -0.0520 C.ar 1 UNK -0.0299 9 C6 -7.4310 4.0090 -0.0270 C.ar 1 UNK 0.0563 10 C7 -7.5340 5.4040 0.0880 C.ar 1 UNK 0.0531 11 C8 -8.7850 6.0300 0.0740 C.ar 1 UNK -0.0413 12 Cl -6.1290 6.4330 0.2660 Cl 1 UNK -0.0828 13 Cl1 -11.3370 2.9250 -0.0300 Cl 1 UNK -0.0835 14 C9 -6.1000 3.2780 -0.1250 C.2 1 UNK 0.2459 15 N1 -5.0260 3.9850 -0.1170 N.am 1 UNK -0.3027 16 O1 -6.2070 1.9380 -0.2150 O.2 1 UNK -0.2701 17 H 0.4781 4.2369 0.6542 H 1 UNK 0.0426 18 H1 -0.7079 5.4653 1.0251 H 1 UNK 0.0426 19 H2 -0.2801 5.1374 -0.6370 H 1 UNK 0.0426 20 H3 -3.7268 2.5429 0.6124 H 1 UNK 0.0558 21 H4 -3.7489 2.7056 -1.1298 H 1 UNK 0.0558 22 H5 -1.3477 2.7575 0.4761 H 1 UNK 0.1484 23 H6 -10.8778 5.7468 0.0055 H 1 UNK 0.0633 24 H7 -8.5704 2.2361 -0.0943 H 1 UNK 0.0640 25 H8 -8.8401 7.0600 0.1055 H 1 UNK 0.0633 26 H9 -5.0448 4.9675 -0.0580 H 1 UNK 0.1495 @BOND 1 5 3 2 2 16 14 2 3 2 3 1 4 2 15 1 5 3 4 am 6 14 15 am 7 14 9 1 8 8 9 ar 9 8 7 ar 10 13 7 1 11 9 10 ar 12 7 6 ar 13 6 11 ar 14 11 10 ar 15 10 12 1 16 4 1 1 17 1 17 1 18 1 18 1 19 1 19 1 20 2 20 1 21 2 21 1 22 4 22 1 23 6 23 1 24 8 24 1 25 11 25 1 26 15 26 1 @MOLECULE FDBF04461 12 11 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 -0.9621 8.0253 -1.8906 H 1 UNK 0.0000 7 H1 -0.4906 7.1589 -2.8936 H 1 UNK 0.0000 8 H2 1.0774 3.2417 0.8238 H 1 UNK 0.0000 9 H3 1.7229 4.7455 0.2113 H 1 UNK 0.0000 10 H4 0.9768 3.6052 -0.8823 H 1 UNK 0.0000 11 H5 -1.2211 3.9919 0.2140 H 1 UNK 0.0000 12 H6 -0.5102 5.1070 1.3160 H 1 UNK 0.0000 @BOND 1 3 1 1 2 2 1 1 3 1 5 1 4 4 5 1 5 2 6 1 6 3 7 1 7 4 8 1 8 4 9 1 9 4 10 1 10 5 11 1 11 5 12 1 @MOLECULE FDBF04462 21 20 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 -0.9621 8.0253 -1.8906 H 1 UNK 0.0000 10 H1 -0.4906 7.1589 -2.8936 H 1 UNK 0.0000 11 H2 1.9999 4.8352 1.7598 H 1 UNK 0.0000 12 H3 2.2810 6.3520 -0.8303 H 1 UNK 0.0000 13 H4 2.9574 6.8287 0.7086 H 1 UNK 0.0000 14 H5 1.2241 6.7818 0.4931 H 1 UNK 0.0000 15 H6 3.5959 4.1598 -0.7416 H 1 UNK 0.0000 16 H7 3.4820 3.1455 0.6766 H 1 UNK 0.0000 17 H8 4.2867 4.6935 0.7721 H 1 UNK 0.0000 18 H9 1.0991 3.9103 -0.9497 H 1 UNK 0.0000 19 H10 0.9174 3.0766 0.6053 H 1 UNK 0.0000 20 H11 -1.2211 3.9919 0.2140 H 1 UNK 0.0000 21 H12 -0.5102 5.1070 1.3160 H 1 UNK 0.0000 @BOND 1 3 1 1 2 2 1 1 3 1 8 1 4 7 8 1 5 7 4 1 6 5 4 1 7 6 4 1 8 2 9 1 9 3 10 1 10 4 11 1 11 5 12 1 12 5 13 1 13 5 14 1 14 6 15 1 15 6 16 1 16 6 17 1 17 7 18 1 18 7 19 1 19 8 20 1 20 8 21 1 @MOLECULE FDBF04463 16 16 0 0 0 SMALL GASTEIGER @ATOM 1 C -9.9580 5.2790 0.0180 C.ar 1 UNK -0.0420 2 C1 -9.8730 3.8860 -0.0210 C.ar 1 UNK 0.0418 3 C2 -8.6210 3.2660 -0.0520 C.ar 1 UNK -0.0299 4 C3 -7.4310 4.0090 -0.0270 C.ar 1 UNK 0.0561 5 C4 -7.5340 5.4040 0.0880 C.ar 1 UNK 0.0531 6 C5 -8.7850 6.0300 0.0740 C.ar 1 UNK -0.0413 7 Cl -6.1290 6.4330 0.2660 Cl 1 UNK -0.0828 8 Cl1 -11.3370 2.9250 -0.0300 Cl 1 UNK -0.0835 9 C6 -6.1000 3.2780 -0.1250 C.2 1 UNK 0.2430 10 N -5.0260 3.9850 -0.1170 N.am 1 UNK -0.3253 11 O -6.2070 1.9380 -0.2150 O.2 1 UNK -0.2704 12 H -10.8778 5.7468 0.0055 H 1 UNK 0.0633 13 H1 -8.5704 2.2361 -0.0943 H 1 UNK 0.0640 14 H2 -8.8401 7.0600 0.1055 H 1 UNK 0.0633 15 H3 -5.0825 4.9653 -0.0459 H 1 UNK 0.1453 16 H4 -4.1472 3.5460 -0.1819 H 1 UNK 0.1453 @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 4 9 1 8 5 6 ar 9 5 7 1 10 9 10 am 11 9 11 2 12 1 12 1 13 3 13 1 14 6 14 1 15 10 15 1 16 10 16 1 @MOLECULE FDBF04464 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 H -0.4638 5.2042 -0.2157 H 1 UNK 0.0000 5 H1 -0.9637 8.0248 -1.8910 H 1 UNK 0.0000 6 H2 -0.4924 7.1583 -2.8939 H 1 UNK 0.0000 @BOND 1 1 2 1 2 1 3 1 3 1 4 1 4 2 5 1 5 3 6 1 @MOLECULE FDBF04465 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 N 1.8920 -0.8330 -0.6720 N.ar 1 UNK -0.2377 2 C 2.4680 -1.5960 0.2770 C.ar 1 UNK 0.1344 3 C1 2.9780 -1.0560 1.4370 C.ar 1 UNK 0.0670 4 N1 2.9300 0.2680 1.6890 N.ar 1 UNK -0.2584 5 C2 2.3530 1.0310 0.7400 C.ar 1 UNK 0.0458 6 C3 1.8430 0.4900 -0.4200 C.ar 1 UNK 0.0478 7 N2 2.5590 -2.9830 0.0930 N.pl3 1 UNK -0.3419 8 H 3.4096 -1.6831 2.1338 H 1 UNK 0.0864 9 H1 2.2913 2.0507 0.8864 H 1 UNK 0.0845 10 H2 1.4106 1.1166 -1.1167 H 1 UNK 0.0846 11 H3 2.2026 -3.3952 -0.7269 H 1 UNK 0.1437 12 H4 2.9793 -3.5447 0.7837 H 1 UNK 0.1437 @BOND 1 1 6 ar 2 1 2 ar 3 6 5 ar 4 7 2 1 5 2 3 ar 6 5 4 ar 7 3 4 ar 8 3 8 1 9 5 9 1 10 6 10 1 11 7 11 1 12 7 12 1 @MOLECULE FDBF04466 20 21 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.2200 1.2780 -1.4580 C.ar 1 UNK 0.0018 2 C1 1.9910 1.8000 -2.4970 C.ar 1 UNK -0.0525 3 C2 1.3890 2.5600 -3.4990 C.ar 1 UNK -0.0611 4 C3 0.0150 2.7990 -3.4630 C.ar 1 UNK -0.0617 5 C4 -0.7570 2.2770 -2.4250 C.ar 1 UNK -0.0611 6 C5 -0.1540 1.5170 -1.4230 C.ar 1 UNK -0.0525 7 N 1.8920 -0.8330 -0.6720 N.ar 1 UNK -0.2520 8 C6 2.4680 -1.5960 0.2770 C.ar 1 UNK 0.0464 9 C7 2.9780 -1.0560 1.4370 C.ar 1 UNK 0.0457 10 N1 2.9300 0.2680 1.6890 N.ar 1 UNK -0.2596 11 C8 2.3530 1.0310 0.7400 C.ar 1 UNK 0.0535 12 C9 1.8430 0.4900 -0.4200 C.ar 1 UNK 0.0890 13 H 3.0074 1.6235 -2.5239 H 1 UNK 0.0624 14 H1 1.9599 2.9458 -4.2673 H 1 UNK 0.0618 15 H2 -0.4303 3.3621 -4.2044 H 1 UNK 0.0618 16 H3 -1.7735 2.4530 -2.3985 H 1 UNK 0.0618 17 H4 -0.7249 1.1310 -0.6548 H 1 UNK 0.0624 18 H5 2.5290 -2.6157 0.1306 H 1 UNK 0.0845 19 H6 3.4096 -1.6831 2.1338 H 1 UNK 0.0845 20 H7 2.2913 2.0507 0.8864 H 1 UNK 0.0851 @BOND 1 3 4 ar 2 3 2 ar 3 4 5 ar 4 2 1 ar 5 5 6 ar 6 1 6 ar 7 1 12 1 8 7 12 ar 9 7 8 ar 10 12 11 ar 11 8 9 ar 12 11 10 ar 13 9 10 ar 14 2 13 1 15 3 14 1 16 4 15 1 17 5 16 1 18 6 17 1 19 8 18 1 20 9 19 1 21 11 20 1 @MOLECULE FDBF04467 15 15 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.5750 -3.7060 -0.6770 C.3 1 UNK -0.0011 2 N 1.8920 -0.8330 -0.6720 N.ar 1 UNK -0.2375 3 C1 2.4680 -1.5960 0.2770 C.ar 1 UNK 0.1367 4 C2 2.9780 -1.0560 1.4370 C.ar 1 UNK 0.0672 5 N1 2.9300 0.2680 1.6890 N.ar 1 UNK -0.2584 6 C3 2.3530 1.0310 0.7400 C.ar 1 UNK 0.0458 7 C4 1.8430 0.4900 -0.4200 C.ar 1 UNK 0.0478 8 N2 2.5590 -2.9830 0.0930 N.pl3 1 UNK -0.3309 9 H 1.8286 -4.7454 -0.6937 H 1 UNK 0.0426 10 H1 1.5564 -3.3272 -1.6775 H 1 UNK 0.0426 11 H2 0.6107 -3.5813 -0.2304 H 1 UNK 0.0426 12 H3 3.4096 -1.6831 2.1338 H 1 UNK 0.0864 13 H4 2.2913 2.0507 0.8864 H 1 UNK 0.0845 14 H5 1.4106 1.1166 -1.1167 H 1 UNK 0.0846 15 H6 3.3101 -3.4743 0.4976 H 1 UNK 0.1472 @BOND 1 1 8 1 2 2 7 ar 3 2 3 ar 4 7 6 ar 5 8 3 1 6 3 4 ar 7 6 5 ar 8 4 5 ar 9 1 9 1 10 1 10 1 11 1 11 1 12 4 12 1 13 6 13 1 14 7 14 1 15 8 15 1 @MOLECULE FDBF04468 21 21 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.6770 -3.7270 0.6760 C.3 1 UNK 0.0164 2 C1 3.1430 -4.7560 1.6630 C.3 1 UNK -0.0469 3 C2 4.4760 -4.3880 -0.4390 C.3 1 UNK -0.0469 4 N 1.8920 -0.8330 -0.6720 N.ar 1 UNK -0.2375 5 C3 2.4680 -1.5960 0.2770 C.ar 1 UNK 0.1371 6 C4 2.9780 -1.0560 1.4370 C.ar 1 UNK 0.0673 7 N1 2.9300 0.2680 1.6890 N.ar 1 UNK -0.2584 8 C5 2.3530 1.0310 0.7400 C.ar 1 UNK 0.0458 9 C6 1.8430 0.4900 -0.4200 C.ar 1 UNK 0.0478 10 N2 2.5590 -2.9830 0.0930 N.pl3 1 UNK -0.3255 11 H 4.3269 -3.0637 1.2075 H 1 UNK 0.0492 12 H1 2.4887 -5.4325 1.1539 H 1 UNK 0.0247 13 H2 2.6047 -4.2574 2.4418 H 1 UNK 0.0247 14 H3 3.9603 -5.3012 2.0869 H 1 UNK 0.0247 15 H4 3.8426 -5.0566 -0.9836 H 1 UNK 0.0247 16 H5 5.2927 -4.9351 -0.0165 H 1 UNK 0.0247 17 H6 4.8542 -3.6367 -1.1004 H 1 UNK 0.0247 18 H7 3.4096 -1.6831 2.1338 H 1 UNK 0.0864 19 H8 2.2913 2.0507 0.8864 H 1 UNK 0.0845 20 H9 1.4106 1.1166 -1.1167 H 1 UNK 0.0846 21 H10 1.8711 -3.4566 -0.4283 H 1 UNK 0.1478 @BOND 1 4 9 ar 2 4 5 ar 3 3 1 1 4 9 8 ar 5 10 5 1 6 10 1 1 7 5 6 ar 8 1 2 1 9 8 7 ar 10 6 7 ar 11 1 11 1 12 2 12 1 13 2 13 1 14 2 14 1 15 3 15 1 16 3 16 1 17 3 17 1 18 6 18 1 19 8 19 1 20 9 20 1 21 10 21 1 @MOLECULE FDBF04469 22 23 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.2200 1.2780 -1.4580 C.ar 1 UNK 0.0019 2 C1 1.9910 1.8000 -2.4970 C.ar 1 UNK -0.0525 3 C2 1.3890 2.5600 -3.4990 C.ar 1 UNK -0.0611 4 C3 0.0150 2.7990 -3.4630 C.ar 1 UNK -0.0617 5 C4 -0.7570 2.2770 -2.4250 C.ar 1 UNK -0.0611 6 C5 -0.1540 1.5170 -1.4230 C.ar 1 UNK -0.0525 7 N 1.8920 -0.8330 -0.6720 N.ar 1 UNK -0.2294 8 C6 2.4680 -1.5960 0.2770 C.ar 1 UNK 0.1351 9 C7 2.9780 -1.0560 1.4370 C.ar 1 UNK 0.0671 10 N1 2.9300 0.2680 1.6890 N.ar 1 UNK -0.2577 11 C8 2.3530 1.0310 0.7400 C.ar 1 UNK 0.0537 12 C9 1.8430 0.4900 -0.4200 C.ar 1 UNK 0.0911 13 N2 2.5590 -2.9830 0.0930 N.pl3 1 UNK -0.3419 14 H 3.0074 1.6235 -2.5239 H 1 UNK 0.0624 15 H1 1.9599 2.9458 -4.2673 H 1 UNK 0.0618 16 H2 -0.4303 3.3621 -4.2044 H 1 UNK 0.0618 17 H3 -1.7735 2.4530 -2.3985 H 1 UNK 0.0618 18 H4 -0.7249 1.1310 -0.6548 H 1 UNK 0.0624 19 H5 3.4096 -1.6831 2.1338 H 1 UNK 0.0864 20 H6 2.2913 2.0507 0.8864 H 1 UNK 0.0851 21 H7 2.2026 -3.3952 -0.7269 H 1 UNK 0.1438 22 H8 2.9793 -3.5447 0.7837 H 1 UNK 0.1438 @BOND 1 3 4 ar 2 3 2 ar 3 4 5 ar 4 2 1 ar 5 5 6 ar 6 1 6 ar 7 1 12 1 8 7 12 ar 9 7 8 ar 10 12 11 ar 11 13 8 1 12 8 9 ar 13 11 10 ar 14 9 10 ar 15 2 14 1 16 3 15 1 17 4 16 1 18 5 17 1 19 6 18 1 20 9 19 1 21 11 20 1 22 13 21 1 23 13 22 1 @MOLECULE FDBF04470 22 23 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.3190 2.4430 1.0420 C.ar 1 UNK 0.0018 2 C1 1.2290 2.9830 1.7260 C.ar 1 UNK -0.0525 3 C2 1.1950 4.3470 2.0180 C.ar 1 UNK -0.0611 4 C3 2.2510 5.1700 1.6280 C.ar 1 UNK -0.0617 5 C4 3.3410 4.6300 0.9440 C.ar 1 UNK -0.0611 6 C5 3.3750 3.2670 0.6520 C.ar 1 UNK -0.0525 7 N 1.8920 -0.8330 -0.6720 N.ar 1 UNK -0.2371 8 C6 2.4680 -1.5960 0.2770 C.ar 1 UNK 0.1344 9 C7 2.9780 -1.0560 1.4370 C.ar 1 UNK 0.0678 10 N1 2.9300 0.2680 1.6890 N.ar 1 UNK -0.2501 11 C8 2.3530 1.0310 0.7400 C.ar 1 UNK 0.0891 12 C9 1.8430 0.4900 -0.4200 C.ar 1 UNK 0.0556 13 N2 2.5590 -2.9830 0.0930 N.pl3 1 UNK -0.3419 14 H 0.4482 2.3736 2.0158 H 1 UNK 0.0624 15 H1 0.3884 4.7467 2.5226 H 1 UNK 0.0618 16 H2 2.2265 6.1786 1.8452 H 1 UNK 0.0618 17 H3 4.1218 5.2394 0.6543 H 1 UNK 0.0618 18 H4 4.1816 2.8676 0.1472 H 1 UNK 0.0624 19 H5 3.4096 -1.6831 2.1338 H 1 UNK 0.0865 20 H6 1.4106 1.1166 -1.1167 H 1 UNK 0.0852 21 H7 2.2026 -3.3952 -0.7269 H 1 UNK 0.1437 22 H8 2.9793 -3.5447 0.7837 H 1 UNK 0.1437 @BOND 1 7 12 ar 2 7 8 ar 3 12 11 ar 4 13 8 1 5 8 9 ar 6 6 5 ar 7 6 1 ar 8 11 1 1 9 11 10 ar 10 5 4 ar 11 1 2 ar 12 9 10 ar 13 4 3 ar 14 2 3 ar 15 2 14 1 16 3 15 1 17 4 16 1 18 5 17 1 19 6 18 1 20 9 19 1 21 12 20 1 22 13 21 1 23 13 22 1 @MOLECULE FDBF04471 31 32 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.6770 -3.7270 0.6760 C.3 1 UNK 0.0164 2 C1 3.1430 -4.7560 1.6630 C.3 1 UNK -0.0469 3 C2 4.4760 -4.3880 -0.4390 C.3 1 UNK -0.0469 4 C3 1.2200 1.2780 -1.4580 C.ar 1 UNK 0.0019 5 C4 1.9910 1.8000 -2.4970 C.ar 1 UNK -0.0525 6 C5 1.3890 2.5600 -3.4990 C.ar 1 UNK -0.0611 7 C6 0.0150 2.7990 -3.4630 C.ar 1 UNK -0.0617 8 C7 -0.7570 2.2770 -2.4250 C.ar 1 UNK -0.0611 9 C8 -0.1540 1.5170 -1.4230 C.ar 1 UNK -0.0525 10 N 1.8920 -0.8330 -0.6720 N.ar 1 UNK -0.2292 11 C9 2.4680 -1.5960 0.2770 C.ar 1 UNK 0.1379 12 C10 2.9780 -1.0560 1.4370 C.ar 1 UNK 0.0673 13 N1 2.9300 0.2680 1.6890 N.ar 1 UNK -0.2577 14 C11 2.3530 1.0310 0.7400 C.ar 1 UNK 0.0537 15 C12 1.8430 0.4900 -0.4200 C.ar 1 UNK 0.0911 16 N2 2.5590 -2.9830 0.0930 N.pl3 1 UNK -0.3255 17 H 4.3269 -3.0637 1.2075 H 1 UNK 0.0492 18 H1 2.4887 -5.4325 1.1539 H 1 UNK 0.0247 19 H2 2.6047 -4.2574 2.4418 H 1 UNK 0.0247 20 H3 3.9603 -5.3012 2.0869 H 1 UNK 0.0247 21 H4 3.8426 -5.0566 -0.9836 H 1 UNK 0.0247 22 H5 5.2927 -4.9351 -0.0165 H 1 UNK 0.0247 23 H6 4.8542 -3.6367 -1.1004 H 1 UNK 0.0247 24 H7 3.0074 1.6235 -2.5239 H 1 UNK 0.0624 25 H8 1.9599 2.9458 -4.2673 H 1 UNK 0.0618 26 H9 -0.4303 3.3621 -4.2044 H 1 UNK 0.0618 27 H10 -1.7735 2.4530 -2.3985 H 1 UNK 0.0618 28 H11 -0.7249 1.1310 -0.6548 H 1 UNK 0.0624 29 H12 3.4096 -1.6831 2.1338 H 1 UNK 0.0864 30 H13 2.2913 2.0507 0.8864 H 1 UNK 0.0851 31 H14 1.8711 -3.4566 -0.4283 H 1 UNK 0.1478 @BOND 1 6 7 ar 2 6 5 ar 3 7 8 ar 4 5 4 ar 5 8 9 ar 6 4 9 ar 7 4 15 1 8 10 15 ar 9 10 11 ar 10 3 1 1 11 15 14 ar 12 16 11 1 13 16 1 1 14 11 12 ar 15 1 2 1 16 14 13 ar 17 12 13 ar 18 1 17 1 19 2 18 1 20 2 19 1 21 2 20 1 22 3 21 1 23 3 22 1 24 3 23 1 25 5 24 1 26 6 25 1 27 7 26 1 28 8 27 1 29 9 28 1 30 12 29 1 31 14 30 1 32 16 31 1 @MOLECULE FDBF04472 31 32 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.6770 -3.7270 0.6760 C.3 1 UNK 0.0164 2 C1 3.1430 -4.7560 1.6630 C.3 1 UNK -0.0469 3 C2 4.4760 -4.3880 -0.4390 C.3 1 UNK -0.0469 4 C3 2.3190 2.4430 1.0420 C.ar 1 UNK 0.0018 5 C4 1.2290 2.9830 1.7260 C.ar 1 UNK -0.0525 6 C5 1.1950 4.3470 2.0180 C.ar 1 UNK -0.0611 7 C6 2.2510 5.1700 1.6280 C.ar 1 UNK -0.0617 8 C7 3.3410 4.6300 0.9440 C.ar 1 UNK -0.0611 9 C8 3.3750 3.2670 0.6520 C.ar 1 UNK -0.0525 10 N 1.8920 -0.8330 -0.6720 N.ar 1 UNK -0.2368 11 C9 2.4680 -1.5960 0.2770 C.ar 1 UNK 0.1372 12 C10 2.9780 -1.0560 1.4370 C.ar 1 UNK 0.0680 13 N1 2.9300 0.2680 1.6890 N.ar 1 UNK -0.2501 14 C11 2.3530 1.0310 0.7400 C.ar 1 UNK 0.0891 15 C12 1.8430 0.4900 -0.4200 C.ar 1 UNK 0.0556 16 N2 2.5590 -2.9830 0.0930 N.pl3 1 UNK -0.3255 17 H 4.3269 -3.0637 1.2075 H 1 UNK 0.0492 18 H1 2.4887 -5.4325 1.1539 H 1 UNK 0.0247 19 H2 2.6047 -4.2574 2.4418 H 1 UNK 0.0247 20 H3 3.9603 -5.3012 2.0869 H 1 UNK 0.0247 21 H4 3.8426 -5.0566 -0.9836 H 1 UNK 0.0247 22 H5 5.2927 -4.9351 -0.0165 H 1 UNK 0.0247 23 H6 4.8542 -3.6367 -1.1004 H 1 UNK 0.0247 24 H7 0.4482 2.3736 2.0158 H 1 UNK 0.0624 25 H8 0.3884 4.7467 2.5226 H 1 UNK 0.0618 26 H9 2.2265 6.1786 1.8452 H 1 UNK 0.0618 27 H10 4.1218 5.2394 0.6543 H 1 UNK 0.0618 28 H11 4.1816 2.8676 0.1472 H 1 UNK 0.0624 29 H12 3.4096 -1.6831 2.1338 H 1 UNK 0.0865 30 H13 1.4106 1.1166 -1.1167 H 1 UNK 0.0852 31 H14 1.8711 -3.4566 -0.4283 H 1 UNK 0.1478 @BOND 1 10 15 ar 2 10 11 ar 3 3 1 1 4 15 14 ar 5 16 11 1 6 16 1 1 7 11 12 ar 8 9 8 ar 9 9 4 ar 10 1 2 1 11 14 4 1 12 14 13 ar 13 8 7 ar 14 4 5 ar 15 12 13 ar 16 7 6 ar 17 5 6 ar 18 1 17 1 19 2 18 1 20 2 19 1 21 2 20 1 22 3 21 1 23 3 22 1 24 3 23 1 25 5 24 1 26 6 25 1 27 7 26 1 28 8 27 1 29 9 28 1 30 12 29 1 31 15 30 1 32 16 31 1 @MOLECULE FDBF04473 24 24 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.6770 -3.7270 0.6760 C.3 1 UNK 0.0189 2 C1 3.1430 -4.7560 1.6630 C.3 1 UNK -0.0467 3 C2 4.4760 -4.3880 -0.4390 C.3 1 UNK -0.0467 4 C3 1.5750 -3.7060 -0.6770 C.3 1 UNK 0.0023 5 N 1.8920 -0.8330 -0.6720 N.ar 1 UNK -0.2373 6 C4 2.4680 -1.5960 0.2770 C.ar 1 UNK 0.1395 7 C5 2.9780 -1.0560 1.4370 C.ar 1 UNK 0.0674 8 N1 2.9300 0.2680 1.6890 N.ar 1 UNK -0.2584 9 C6 2.3530 1.0310 0.7400 C.ar 1 UNK 0.0458 10 C7 1.8430 0.4900 -0.4200 C.ar 1 UNK 0.0478 11 N2 2.5590 -2.9830 0.0930 N.pl3 1 UNK -0.3145 12 H 4.3269 -3.0637 1.2075 H 1 UNK 0.0494 13 H1 2.4887 -5.4325 1.1539 H 1 UNK 0.0247 14 H2 2.6047 -4.2574 2.4418 H 1 UNK 0.0247 15 H3 3.9603 -5.3012 2.0869 H 1 UNK 0.0247 16 H4 3.8426 -5.0566 -0.9836 H 1 UNK 0.0247 17 H5 5.2927 -4.9351 -0.0165 H 1 UNK 0.0247 18 H6 4.8542 -3.6367 -1.1004 H 1 UNK 0.0247 19 H7 0.8292 -3.0255 -1.0316 H 1 UNK 0.0428 20 H8 1.1151 -4.4494 -0.0599 H 1 UNK 0.0428 21 H9 2.0513 -4.1790 -1.5103 H 1 UNK 0.0428 22 H10 3.4096 -1.6831 2.1338 H 1 UNK 0.0865 23 H11 2.2913 2.0507 0.8864 H 1 UNK 0.0845 24 H12 1.4106 1.1166 -1.1167 H 1 UNK 0.0846 @BOND 1 4 11 1 2 5 10 ar 3 5 6 ar 4 3 1 1 5 10 9 ar 6 11 6 1 7 11 1 1 8 6 7 ar 9 1 2 1 10 9 8 ar 11 7 8 ar 12 1 12 1 13 2 13 1 14 2 14 1 15 2 15 1 16 3 16 1 17 3 17 1 18 3 18 1 19 4 19 1 20 4 20 1 21 4 21 1 22 7 22 1 23 9 23 1 24 10 24 1 @MOLECULE FDBF04474 18 18 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.5750 -3.7060 -0.6770 C.3 1 UNK 0.0076 2 C1 0.1820 -3.5430 -0.0750 C.3 1 UNK -0.0496 3 N 1.8920 -0.8330 -0.6720 N.ar 1 UNK -0.2375 4 C2 2.4680 -1.5960 0.2770 C.ar 1 UNK 0.1369 5 C3 2.9780 -1.0560 1.4370 C.ar 1 UNK 0.0672 6 N1 2.9300 0.2680 1.6890 N.ar 1 UNK -0.2584 7 C4 2.3530 1.0310 0.7400 C.ar 1 UNK 0.0458 8 C5 1.8430 0.4900 -0.4200 C.ar 1 UNK 0.0478 9 N2 2.5590 -2.9830 0.0930 N.pl3 1 UNK -0.3281 10 H 1.5694 -3.3302 -1.6788 H 1 UNK 0.0459 11 H1 1.8310 -4.7449 -0.6679 H 1 UNK 0.0459 12 H2 -0.0886 -2.5078 -0.0772 H 1 UNK 0.0245 13 H3 0.1828 -3.9093 0.9303 H 1 UNK 0.0245 14 H4 -0.5248 -4.0976 -0.6561 H 1 UNK 0.0245 15 H5 3.4096 -1.6831 2.1338 H 1 UNK 0.0864 16 H6 2.2913 2.0507 0.8864 H 1 UNK 0.0845 17 H7 1.4106 1.1166 -1.1167 H 1 UNK 0.0846 18 H8 3.3101 -3.4743 0.4976 H 1 UNK 0.1475 @BOND 1 1 2 1 2 1 9 1 3 3 8 ar 4 3 4 ar 5 8 7 ar 6 9 4 1 7 4 5 ar 8 7 6 ar 9 5 6 ar 10 1 10 1 11 1 11 1 12 2 12 1 13 2 13 1 14 2 14 1 15 5 15 1 16 7 16 1 17 8 17 1 18 9 18 1 @MOLECULE FDBF04475 25 26 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.5750 -3.7060 -0.6770 C.3 1 UNK -0.0011 2 C1 1.2200 1.2780 -1.4580 C.ar 1 UNK 0.0019 3 C2 1.9910 1.8000 -2.4970 C.ar 1 UNK -0.0525 4 C3 1.3890 2.5600 -3.4990 C.ar 1 UNK -0.0611 5 C4 0.0150 2.7990 -3.4630 C.ar 1 UNK -0.0617 6 C5 -0.7570 2.2770 -2.4250 C.ar 1 UNK -0.0611 7 C6 -0.1540 1.5170 -1.4230 C.ar 1 UNK -0.0525 8 N 1.8920 -0.8330 -0.6720 N.ar 1 UNK -0.2292 9 C7 2.4680 -1.5960 0.2770 C.ar 1 UNK 0.1374 10 C8 2.9780 -1.0560 1.4370 C.ar 1 UNK 0.0673 11 N1 2.9300 0.2680 1.6890 N.ar 1 UNK -0.2577 12 C9 2.3530 1.0310 0.7400 C.ar 1 UNK 0.0537 13 C10 1.8430 0.4900 -0.4200 C.ar 1 UNK 0.0911 14 N2 2.5590 -2.9830 0.0930 N.pl3 1 UNK -0.3309 15 H 1.8286 -4.7454 -0.6937 H 1 UNK 0.0426 16 H1 1.5564 -3.3272 -1.6775 H 1 UNK 0.0426 17 H2 0.6107 -3.5813 -0.2304 H 1 UNK 0.0426 18 H3 3.0074 1.6235 -2.5239 H 1 UNK 0.0624 19 H4 1.9599 2.9458 -4.2673 H 1 UNK 0.0618 20 H5 -0.4303 3.3621 -4.2044 H 1 UNK 0.0618 21 H6 -1.7735 2.4530 -2.3985 H 1 UNK 0.0618 22 H7 -0.7249 1.1310 -0.6548 H 1 UNK 0.0624 23 H8 3.4096 -1.6831 2.1338 H 1 UNK 0.0864 24 H9 2.2913 2.0507 0.8864 H 1 UNK 0.0851 25 H10 3.3101 -3.4743 0.4976 H 1 UNK 0.1472 @BOND 1 4 5 ar 2 4 3 ar 3 5 6 ar 4 3 2 ar 5 6 7 ar 6 2 7 ar 7 2 13 1 8 1 14 1 9 8 13 ar 10 8 9 ar 11 13 12 ar 12 14 9 1 13 9 10 ar 14 12 11 ar 15 10 11 ar 16 1 15 1 17 1 16 1 18 1 17 1 19 3 18 1 20 4 19 1 21 5 20 1 22 6 21 1 23 7 22 1 24 10 23 1 25 12 24 1 26 14 25 1 @MOLECULE FDBF04476 25 26 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.3190 2.4430 1.0420 C.ar 1 UNK 0.0018 2 C1 1.2290 2.9830 1.7260 C.ar 1 UNK -0.0525 3 C2 1.1950 4.3470 2.0180 C.ar 1 UNK -0.0611 4 C3 2.2510 5.1700 1.6280 C.ar 1 UNK -0.0617 5 C4 3.3410 4.6300 0.9440 C.ar 1 UNK -0.0611 6 C5 3.3750 3.2670 0.6520 C.ar 1 UNK -0.0525 7 N 2.5590 -2.9830 0.0930 N.pl3 1 UNK -0.3309 8 N1 1.8920 -0.8330 -0.6720 N.ar 1 UNK -0.2369 9 C6 2.4680 -1.5960 0.2770 C.ar 1 UNK 0.1368 10 C7 2.9780 -1.0560 1.4370 C.ar 1 UNK 0.0679 11 N2 2.9300 0.2680 1.6890 N.ar 1 UNK -0.2501 12 C8 2.3530 1.0310 0.7400 C.ar 1 UNK 0.0891 13 C9 1.8430 0.4900 -0.4200 C.ar 1 UNK 0.0556 14 C10 1.5750 -3.7060 -0.6770 C.3 1 UNK -0.0011 15 H 0.4482 2.3736 2.0158 H 1 UNK 0.0624 16 H1 0.3884 4.7467 2.5226 H 1 UNK 0.0618 17 H2 2.2265 6.1786 1.8452 H 1 UNK 0.0618 18 H3 4.1218 5.2394 0.6543 H 1 UNK 0.0618 19 H4 4.1816 2.8676 0.1472 H 1 UNK 0.0624 20 H5 3.3101 -3.4743 0.4976 H 1 UNK 0.1472 21 H6 3.4096 -1.6831 2.1338 H 1 UNK 0.0865 22 H7 1.4106 1.1166 -1.1167 H 1 UNK 0.0852 23 H8 0.8352 -3.0239 -1.0407 H 1 UNK 0.0426 24 H9 1.1073 -4.4420 -0.0569 H 1 UNK 0.0426 25 H10 2.0531 -4.1880 -1.5040 H 1 UNK 0.0426 @BOND 1 14 7 1 2 8 13 ar 3 8 9 ar 4 13 12 ar 5 7 9 1 6 9 10 ar 7 6 5 ar 8 6 1 ar 9 12 1 1 10 12 11 ar 11 5 4 ar 12 1 2 ar 13 10 11 ar 14 4 3 ar 15 2 3 ar 16 2 15 1 17 3 16 1 18 4 17 1 19 5 18 1 20 6 19 1 21 7 20 1 22 10 21 1 23 13 22 1 24 14 23 1 25 14 24 1 26 14 25 1 @MOLECULE FDBF04477 27 27 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.6770 -3.7270 0.6760 C.3 1 UNK 0.0192 2 C1 3.1430 -4.7560 1.6630 C.3 1 UNK -0.0467 3 C2 4.4760 -4.3880 -0.4390 C.3 1 UNK -0.0467 4 C3 1.5750 -3.7060 -0.6770 C.3 1 UNK 0.0110 5 C4 0.1820 -3.5430 -0.0750 C.3 1 UNK -0.0493 6 N 1.8920 -0.8330 -0.6720 N.ar 1 UNK -0.2373 7 C5 2.4680 -1.5960 0.2770 C.ar 1 UNK 0.1397 8 C6 2.9780 -1.0560 1.4370 C.ar 1 UNK 0.0675 9 N1 2.9300 0.2680 1.6890 N.ar 1 UNK -0.2584 10 C7 2.3530 1.0310 0.7400 C.ar 1 UNK 0.0458 11 C8 1.8430 0.4900 -0.4200 C.ar 1 UNK 0.0478 12 N2 2.5590 -2.9830 0.0930 N.pl3 1 UNK -0.3117 13 H 4.3269 -3.0637 1.2075 H 1 UNK 0.0494 14 H1 2.4887 -5.4325 1.1539 H 1 UNK 0.0247 15 H2 2.6047 -4.2574 2.4418 H 1 UNK 0.0247 16 H3 3.9603 -5.3012 2.0869 H 1 UNK 0.0247 17 H4 3.8426 -5.0566 -0.9836 H 1 UNK 0.0247 18 H5 5.2927 -4.9351 -0.0165 H 1 UNK 0.0247 19 H6 4.8542 -3.6367 -1.1004 H 1 UNK 0.0247 20 H7 1.5694 -3.3302 -1.6788 H 1 UNK 0.0461 21 H8 1.8310 -4.7449 -0.6679 H 1 UNK 0.0461 22 H9 -0.0886 -2.5078 -0.0772 H 1 UNK 0.0245 23 H10 0.1828 -3.9093 0.9303 H 1 UNK 0.0245 24 H11 -0.5248 -4.0976 -0.6561 H 1 UNK 0.0245 25 H12 3.4096 -1.6831 2.1338 H 1 UNK 0.0865 26 H13 2.2913 2.0507 0.8864 H 1 UNK 0.0845 27 H14 1.4106 1.1166 -1.1167 H 1 UNK 0.0846 @BOND 1 4 5 1 2 4 12 1 3 6 11 ar 4 6 7 ar 5 3 1 1 6 11 10 ar 7 12 7 1 8 12 1 1 9 7 8 ar 10 1 2 1 11 10 9 ar 12 8 9 ar 13 1 13 1 14 2 14 1 15 2 15 1 16 2 16 1 17 3 17 1 18 3 18 1 19 3 19 1 20 4 20 1 21 4 21 1 22 5 22 1 23 5 23 1 24 5 24 1 25 8 25 1 26 10 26 1 27 11 27 1 @MOLECULE FDBF04478 34 35 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.6770 -3.7270 0.6760 C.3 1 UNK 0.0189 2 C1 3.1430 -4.7560 1.6630 C.3 1 UNK -0.0467 3 C2 4.4760 -4.3880 -0.4390 C.3 1 UNK -0.0467 4 C3 1.5750 -3.7060 -0.6770 C.3 1 UNK 0.0023 5 N 1.8920 -0.8330 -0.6720 N.ar 1 UNK -0.2290 6 C4 2.4680 -1.5960 0.2770 C.ar 1 UNK 0.1402 7 C5 2.9780 -1.0560 1.4370 C.ar 1 UNK 0.0675 8 N1 2.9300 0.2680 1.6890 N.ar 1 UNK -0.2577 9 C6 2.3530 1.0310 0.7400 C.ar 1 UNK 0.0537 10 C7 1.8430 0.4900 -0.4200 C.ar 1 UNK 0.0911 11 N2 2.5590 -2.9830 0.0930 N.pl3 1 UNK -0.3145 12 C8 1.2200 1.2780 -1.4580 C.ar 1 UNK 0.0019 13 C9 1.9910 1.8000 -2.4970 C.ar 1 UNK -0.0525 14 C10 1.3890 2.5600 -3.4990 C.ar 1 UNK -0.0611 15 C11 0.0150 2.7990 -3.4630 C.ar 1 UNK -0.0617 16 C12 -0.7570 2.2770 -2.4250 C.ar 1 UNK -0.0611 17 C13 -0.1540 1.5170 -1.4230 C.ar 1 UNK -0.0525 18 H 4.3269 -3.0637 1.2075 H 1 UNK 0.0494 19 H1 2.4887 -5.4325 1.1539 H 1 UNK 0.0247 20 H2 2.6047 -4.2574 2.4418 H 1 UNK 0.0247 21 H3 3.9603 -5.3012 2.0869 H 1 UNK 0.0247 22 H4 3.8426 -5.0566 -0.9836 H 1 UNK 0.0247 23 H5 5.2927 -4.9351 -0.0165 H 1 UNK 0.0247 24 H6 4.8542 -3.6367 -1.1004 H 1 UNK 0.0247 25 H7 0.8292 -3.0255 -1.0316 H 1 UNK 0.0428 26 H8 1.1151 -4.4494 -0.0599 H 1 UNK 0.0428 27 H9 2.0513 -4.1790 -1.5103 H 1 UNK 0.0428 28 H10 3.4096 -1.6831 2.1338 H 1 UNK 0.0865 29 H11 2.2913 2.0507 0.8864 H 1 UNK 0.0851 30 H12 3.0074 1.6235 -2.5239 H 1 UNK 0.0624 31 H13 1.9599 2.9458 -4.2673 H 1 UNK 0.0618 32 H14 -0.4303 3.3621 -4.2044 H 1 UNK 0.0618 33 H15 -1.7735 2.4530 -2.3985 H 1 UNK 0.0618 34 H16 -0.7249 1.1310 -0.6548 H 1 UNK 0.0624 @BOND 1 14 15 ar 2 14 13 ar 3 15 16 ar 4 13 12 ar 5 16 17 ar 6 12 17 ar 7 12 10 1 8 4 11 1 9 5 10 ar 10 5 6 ar 11 3 1 1 12 10 9 ar 13 11 6 1 14 11 1 1 15 6 7 ar 16 1 2 1 17 9 8 ar 18 7 8 ar 19 1 18 1 20 2 19 1 21 2 20 1 22 2 21 1 23 3 22 1 24 3 23 1 25 3 24 1 26 4 25 1 27 4 26 1 28 4 27 1 29 7 28 1 30 9 29 1 31 13 30 1 32 14 31 1 33 15 32 1 34 16 33 1 35 17 34 1 @MOLECULE FDBF04479 34 35 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.6770 -3.7270 0.6760 C.3 1 UNK 0.0189 2 C1 3.1430 -4.7560 1.6630 C.3 1 UNK -0.0467 3 C2 4.4760 -4.3880 -0.4390 C.3 1 UNK -0.0467 4 C3 2.3190 2.4430 1.0420 C.ar 1 UNK 0.0018 5 C4 1.2290 2.9830 1.7260 C.ar 1 UNK -0.0525 6 C5 1.1950 4.3470 2.0180 C.ar 1 UNK -0.0611 7 C6 2.2510 5.1700 1.6280 C.ar 1 UNK -0.0617 8 C7 3.3410 4.6300 0.9440 C.ar 1 UNK -0.0611 9 C8 3.3750 3.2670 0.6520 C.ar 1 UNK -0.0525 10 N 1.8920 -0.8330 -0.6720 N.ar 1 UNK -0.2366 11 C9 2.4680 -1.5960 0.2770 C.ar 1 UNK 0.1395 12 C10 2.9780 -1.0560 1.4370 C.ar 1 UNK 0.0682 13 N1 2.9300 0.2680 1.6890 N.ar 1 UNK -0.2501 14 C11 2.3530 1.0310 0.7400 C.ar 1 UNK 0.0891 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 0.0023 17 N2 2.5590 -2.9830 0.0930 N.pl3 1 UNK -0.3145 18 H 4.3269 -3.0637 1.2075 H 1 UNK 0.0494 19 H1 2.4887 -5.4325 1.1539 H 1 UNK 0.0247 20 H2 2.6047 -4.2574 2.4418 H 1 UNK 0.0247 21 H3 3.9603 -5.3012 2.0869 H 1 UNK 0.0247 22 H4 3.8426 -5.0566 -0.9836 H 1 UNK 0.0247 23 H5 5.2927 -4.9351 -0.0165 H 1 UNK 0.0247 24 H6 4.8542 -3.6367 -1.1004 H 1 UNK 0.0247 25 H7 0.4482 2.3736 2.0158 H 1 UNK 0.0624 26 H8 0.3884 4.7467 2.5226 H 1 UNK 0.0618 27 H9 2.2265 6.1786 1.8452 H 1 UNK 0.0618 28 H10 4.1218 5.2394 0.6543 H 1 UNK 0.0618 29 H11 4.1816 2.8676 0.1472 H 1 UNK 0.0624 30 H12 3.4096 -1.6831 2.1338 H 1 UNK 0.0865 31 H13 1.4106 1.1166 -1.1167 H 1 UNK 0.0852 32 H14 0.8292 -3.0255 -1.0316 H 1 UNK 0.0428 33 H15 1.1151 -4.4494 -0.0599 H 1 UNK 0.0428 34 H16 2.0513 -4.1790 -1.5103 H 1 UNK 0.0428 @BOND 1 16 17 1 2 10 15 ar 3 10 11 ar 4 3 1 1 5 15 14 ar 6 17 11 1 7 17 1 1 8 11 12 ar 9 9 8 ar 10 9 4 ar 11 1 2 1 12 14 4 1 13 14 13 ar 14 8 7 ar 15 4 5 ar 16 12 13 ar 17 7 6 ar 18 5 6 ar 19 1 18 1 20 2 19 1 21 2 20 1 22 2 21 1 23 3 22 1 24 3 23 1 25 3 24 1 26 5 25 1 27 6 26 1 28 7 27 1 29 8 28 1 30 9 29 1 31 12 30 1 32 15 31 1 33 16 32 1 34 16 33 1 35 16 34 1 @MOLECULE FDBF04480 21 21 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.5750 -3.7060 -0.6770 C.3 1 UNK 0.0102 2 C1 -0.8900 -4.2980 -0.8610 C.3 1 UNK -0.0639 3 C2 0.1820 -3.5430 -0.0750 C.3 1 UNK -0.0403 4 N 1.8920 -0.8330 -0.6720 N.ar 1 UNK -0.2375 5 C3 2.4680 -1.5960 0.2770 C.ar 1 UNK 0.1370 6 C4 2.9780 -1.0560 1.4370 C.ar 1 UNK 0.0672 7 N1 2.9300 0.2680 1.6890 N.ar 1 UNK -0.2584 8 C5 2.3530 1.0310 0.7400 C.ar 1 UNK 0.0458 9 C6 1.8430 0.4900 -0.4200 C.ar 1 UNK 0.0478 10 N2 2.5590 -2.9830 0.0930 N.pl3 1 UNK -0.3279 11 H 1.5694 -3.3302 -1.6788 H 1 UNK 0.0461 12 H1 1.8310 -4.7449 -0.6679 H 1 UNK 0.0461 13 H2 -1.8429 -4.1499 -0.3973 H 1 UNK 0.0230 14 H3 -0.6563 -5.3421 -0.8704 H 1 UNK 0.0230 15 H4 -0.9211 -3.9304 -1.8654 H 1 UNK 0.0230 16 H5 0.1967 -3.9144 0.9284 H 1 UNK 0.0278 17 H6 -0.0652 -2.5024 -0.1070 H 1 UNK 0.0278 18 H7 3.4096 -1.6831 2.1338 H 1 UNK 0.0864 19 H8 2.2913 2.0507 0.8864 H 1 UNK 0.0845 20 H9 1.4106 1.1166 -1.1167 H 1 UNK 0.0846 21 H10 3.3101 -3.4743 0.4976 H 1 UNK 0.1475 @BOND 1 2 3 1 2 1 3 1 3 1 10 1 4 4 9 ar 5 4 5 ar 6 9 8 ar 7 10 5 1 8 5 6 ar 9 8 7 ar 10 6 7 ar 11 1 11 1 12 1 12 1 13 2 13 1 14 2 14 1 15 2 15 1 16 3 16 1 17 3 17 1 18 6 18 1 19 8 19 1 20 9 20 1 21 10 21 1 @MOLECULE FDBF04481 28 29 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.5750 -3.7060 -0.6770 C.3 1 UNK 0.0076 2 C1 0.1820 -3.5430 -0.0750 C.3 1 UNK -0.0496 3 N 1.8920 -0.8330 -0.6720 N.ar 1 UNK -0.2292 4 C2 2.4680 -1.5960 0.2770 C.ar 1 UNK 0.1377 5 C3 2.9780 -1.0560 1.4370 C.ar 1 UNK 0.0673 6 N1 2.9300 0.2680 1.6890 N.ar 1 UNK -0.2577 7 C4 2.3530 1.0310 0.7400 C.ar 1 UNK 0.0537 8 C5 1.8430 0.4900 -0.4200 C.ar 1 UNK 0.0911 9 N2 2.5590 -2.9830 0.0930 N.pl3 1 UNK -0.3281 10 C6 1.2200 1.2780 -1.4580 C.ar 1 UNK 0.0019 11 C7 1.9910 1.8000 -2.4970 C.ar 1 UNK -0.0525 12 C8 1.3890 2.5600 -3.4990 C.ar 1 UNK -0.0611 13 C9 0.0150 2.7990 -3.4630 C.ar 1 UNK -0.0617 14 C10 -0.7570 2.2770 -2.4250 C.ar 1 UNK -0.0611 15 C11 -0.1540 1.5170 -1.4230 C.ar 1 UNK -0.0525 16 H 1.5694 -3.3302 -1.6788 H 1 UNK 0.0459 17 H1 1.8310 -4.7449 -0.6679 H 1 UNK 0.0459 18 H2 -0.0886 -2.5078 -0.0772 H 1 UNK 0.0245 19 H3 0.1828 -3.9093 0.9303 H 1 UNK 0.0245 20 H4 -0.5248 -4.0976 -0.6561 H 1 UNK 0.0245 21 H5 3.4096 -1.6831 2.1338 H 1 UNK 0.0864 22 H6 2.2913 2.0507 0.8864 H 1 UNK 0.0851 23 H7 3.3101 -3.4743 0.4976 H 1 UNK 0.1475 24 H8 3.0074 1.6235 -2.5239 H 1 UNK 0.0624 25 H9 1.9599 2.9458 -4.2673 H 1 UNK 0.0618 26 H10 -0.4303 3.3621 -4.2044 H 1 UNK 0.0618 27 H11 -1.7735 2.4530 -2.3985 H 1 UNK 0.0618 28 H12 -0.7249 1.1310 -0.6548 H 1 UNK 0.0624 @BOND 1 12 13 ar 2 12 11 ar 3 13 14 ar 4 11 10 ar 5 14 15 ar 6 10 15 ar 7 10 8 1 8 1 2 1 9 1 9 1 10 3 8 ar 11 3 4 ar 12 8 7 ar 13 9 4 1 14 4 5 ar 15 7 6 ar 16 5 6 ar 17 1 16 1 18 1 17 1 19 2 18 1 20 2 19 1 21 2 20 1 22 5 21 1 23 7 22 1 24 9 23 1 25 11 24 1 26 12 25 1 27 13 26 1 28 14 27 1 29 15 28 1 @MOLECULE FDBF04482 28 29 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.3190 2.4430 1.0420 C.ar 1 UNK 0.0018 2 C1 1.2290 2.9830 1.7260 C.ar 1 UNK -0.0525 3 C2 1.1950 4.3470 2.0180 C.ar 1 UNK -0.0611 4 C3 2.2510 5.1700 1.6280 C.ar 1 UNK -0.0617 5 C4 3.3410 4.6300 0.9440 C.ar 1 UNK -0.0611 6 C5 3.3750 3.2670 0.6520 C.ar 1 UNK -0.0525 7 C6 0.1820 -3.5430 -0.0750 C.3 1 UNK -0.0496 8 N 1.8920 -0.8330 -0.6720 N.ar 1 UNK -0.2368 9 C7 2.4680 -1.5960 0.2770 C.ar 1 UNK 0.1370 10 C8 2.9780 -1.0560 1.4370 C.ar 1 UNK 0.0680 11 N1 2.9300 0.2680 1.6890 N.ar 1 UNK -0.2501 12 C9 2.3530 1.0310 0.7400 C.ar 1 UNK 0.0891 13 C10 1.8430 0.4900 -0.4200 C.ar 1 UNK 0.0556 14 C11 1.5750 -3.7060 -0.6770 C.3 1 UNK 0.0076 15 N2 2.5590 -2.9830 0.0930 N.pl3 1 UNK -0.3281 16 H 0.4482 2.3736 2.0158 H 1 UNK 0.0624 17 H1 0.3884 4.7467 2.5226 H 1 UNK 0.0618 18 H2 2.2265 6.1786 1.8452 H 1 UNK 0.0618 19 H3 4.1218 5.2394 0.6543 H 1 UNK 0.0618 20 H4 4.1816 2.8676 0.1472 H 1 UNK 0.0624 21 H5 -0.5268 -4.0874 -0.6634 H 1 UNK 0.0245 22 H6 -0.0835 -2.5065 -0.0657 H 1 UNK 0.0245 23 H7 0.1796 -3.9208 0.9261 H 1 UNK 0.0245 24 H8 3.4096 -1.6831 2.1338 H 1 UNK 0.0865 25 H9 1.4106 1.1166 -1.1167 H 1 UNK 0.0852 26 H10 1.5694 -3.3302 -1.6788 H 1 UNK 0.0459 27 H11 1.8310 -4.7449 -0.6679 H 1 UNK 0.0459 28 H12 3.3101 -3.4743 0.4976 H 1 UNK 0.1475 @BOND 1 14 7 1 2 14 15 1 3 8 13 ar 4 8 9 ar 5 13 12 ar 6 15 9 1 7 9 10 ar 8 6 5 ar 9 6 1 ar 10 12 1 1 11 12 11 ar 12 5 4 ar 13 1 2 ar 14 10 11 ar 15 4 3 ar 16 2 3 ar 17 2 16 1 18 3 17 1 19 4 18 1 20 5 19 1 21 6 20 1 22 7 21 1 23 7 22 1 24 7 23 1 25 10 24 1 26 13 25 1 27 14 26 1 28 14 27 1 29 15 28 1 @MOLECULE FDBF04484 24 26 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 -0.2758 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 -0.0539 8 C3 2.3660 -0.1130 -0.4820 C.ar 1 UNK -0.0159 9 C4 1.1200 0.5450 -0.6070 C.ar 1 UNK 0.0061 10 C5 0.3570 0.7950 0.5460 C.ar 1 UNK 0.0576 11 C6 0.8160 0.4010 1.8030 C.ar 1 UNK -0.0371 12 C7 2.0420 -0.2470 1.9250 C.ar 1 UNK -0.0592 13 C8 0.6730 0.9350 -1.8800 C.ar 1 UNK -0.0521 14 C9 1.4440 0.6790 -3.0140 C.ar 1 UNK -0.0611 15 C10 2.6700 0.0310 -2.8920 C.ar 1 UNK -0.0612 16 C11 3.1290 -0.3630 -1.6340 C.ar 1 UNK -0.0540 17 H -2.2846 -0.1402 0.2381 H 1 UNK 0.1052 18 H1 3.7209 -0.9838 0.8885 H 1 UNK 0.0624 19 H2 0.2466 0.5900 2.6427 H 1 UNK 0.0638 20 H3 2.3808 -0.5383 2.8553 H 1 UNK 0.0618 21 H4 -0.2349 1.4158 -1.9775 H 1 UNK 0.0624 22 H5 1.1052 0.9703 -3.9443 H 1 UNK 0.0618 23 H6 3.2395 -0.1581 -3.7316 H 1 UNK 0.0618 24 H7 4.0386 -0.8431 -1.5497 H 1 UNK 0.0624 @BOND 1 14 15 ar 2 14 13 ar 3 15 16 ar 4 13 9 ar 5 16 8 ar 6 9 8 ar 7 9 10 ar 8 8 7 ar 9 5 4 ar 10 5 6 ar 11 4 3 ar 12 6 2 ar 13 3 10 1 14 3 2 ar 15 10 11 ar 16 2 1 1 17 7 12 ar 18 11 12 ar 19 4 17 1 20 7 18 1 21 11 19 1 22 12 20 1 23 13 21 1 24 14 22 1 25 15 23 1 26 16 24 1 @MOLECULE FDBF04485 8 8 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 0.1975 3 N -0.8730 1.4360 0.4890 N.ar 1 UNK -0.3224 4 C1 -2.1030 0.8710 0.3360 C.ar 1 UNK 0.1179 5 N1 -3.0230 1.8090 0.3320 N.ar 1 UNK -0.1372 6 N2 -2.3810 3.0210 0.4870 N.ar 1 UNK -0.1225 7 H -0.0055 0.9721 0.5260 H 1 UNK 0.1688 8 H1 -2.2846 -0.1402 0.2381 H 1 UNK 0.1046 @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 3 7 1 8 4 8 1 @MOLECULE FDBF04486 28 31 0 0 0 SMALL GASTEIGER @ATOM 1 C -8.9490 -1.0670 -10.2380 C.3 1 UNK 0.1671 2 O -8.8080 0.0810 -9.3610 O.3 1 UNK -0.4706 3 C1 -9.0820 -0.1010 -8.0260 C.ar 1 UNK 0.1321 4 C2 -9.8530 -1.1630 -7.5380 C.ar 1 UNK 0.0403 5 C3 -10.0660 -1.2600 -6.1600 C.ar 1 UNK -0.0491 6 C4 -9.5110 -0.3070 -5.2870 C.ar 1 UNK -0.0609 7 C5 -8.7370 0.7520 -5.7770 C.ar 1 UNK -0.0583 8 C6 -8.5390 0.8520 -7.1590 C.ar 1 UNK -0.0192 9 C7 -10.4200 -2.0870 -8.5110 C.3 1 UNK 0.0565 10 N -10.0320 -1.9690 -9.8260 N.4 1 UNK -0.3064 11 C8 -10.7860 -2.7930 -10.6380 C.3 1 UNK 0.0524 12 C9 -11.5720 -3.5780 -9.7920 C.3 1 UNK 0.0006 13 C10 -11.3310 -3.1240 -8.4570 C.3 1 UNK -0.0283 14 C11 -12.4060 -4.5700 -10.3660 C.3 1 UNK -0.0526 15 C12 -12.4380 -4.7610 -11.7630 C.3 1 UNK -0.0611 16 C13 -11.6690 -3.9260 -12.5750 C.3 1 UNK -0.0598 17 C14 -10.8460 -2.9320 -12.0330 C.3 1 UNK -0.0375 18 H -8.0293 -1.6138 -10.2357 H 1 UNK 0.0943 19 H1 -9.1900 -0.6992 -11.2135 H 1 UNK 0.0943 20 H2 -10.6332 -2.0345 -5.7813 H 1 UNK 0.0625 21 H3 -9.6765 -0.3894 -4.2717 H 1 UNK 0.0618 22 H4 -8.3217 1.4436 -5.1333 H 1 UNK 0.0619 23 H5 -7.9874 1.6360 -7.5413 H 1 UNK 0.0654 24 H6 -11.7633 -3.5055 -7.6010 H 1 UNK 0.0645 25 H7 -12.9953 -5.1580 -9.7560 H 1 UNK 0.0624 26 H8 -13.0201 -5.5055 -12.1777 H 1 UNK 0.0618 27 H9 -11.7081 -4.0443 -13.5995 H 1 UNK 0.0618 28 H10 -10.2940 -2.3133 -12.6475 H 1 UNK 0.0638 @BOND 1 1 2 1 2 1 10 1 3 2 3 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 11 9 10 1 12 9 13 1 13 10 11 1 14 11 12 1 15 11 17 1 16 12 13 1 17 12 14 1 18 14 15 1 19 15 16 1 20 16 17 1 21 1 18 1 22 1 19 1 23 5 20 1 24 6 21 1 25 7 22 1 26 8 23 1 27 13 24 1 28 14 25 1 29 15 26 1 30 16 27 1 31 17 28 1 @MOLECULE FDBF04487 16 17 0 0 0 SMALL GASTEIGER @ATOM 1 O -3.8440 2.6720 -4.4780 O.3 1 UNK -0.5052 2 C -2.8100 3.4810 -4.9170 C.ar 1 UNK 0.1356 3 C1 -3.1800 4.6920 -5.5060 C.ar 1 UNK 0.0713 4 N -2.3400 5.6660 -5.9550 N.ar 1 UNK -0.2339 5 C2 -1.0440 5.3460 -5.7850 C.ar 1 UNK 0.1383 6 N1 0.0070 6.1450 -6.1470 N.ar 1 UNK -0.3458 7 C3 1.1900 5.5350 -5.8080 C.ar 1 UNK 0.0041 8 C4 0.8890 4.3090 -5.2530 C.ar 1 UNK -0.0350 9 C5 -0.5280 4.1750 -5.2430 C.ar 1 UNK 0.0221 10 C6 -1.4440 3.1860 -4.8340 C.ar 1 UNK -0.0080 11 H -4.7325 2.9531 -4.5754 H 1 UNK 0.2922 12 H1 -4.1916 4.8666 -5.6118 H 1 UNK 0.0868 13 H2 -0.0730 7.0236 -6.5840 H 1 UNK 0.1668 14 H3 2.1358 5.9248 -5.9444 H 1 UNK 0.0807 15 H4 1.5688 3.6138 -4.9072 H 1 UNK 0.0639 16 H5 -1.1179 2.2716 -4.4838 H 1 UNK 0.0662 @BOND 1 6 7 ar 2 6 5 ar 3 4 5 ar 4 4 3 ar 5 7 8 ar 6 5 9 ar 7 3 2 ar 8 8 9 ar 9 9 10 ar 10 2 10 ar 11 2 1 1 12 1 11 1 13 3 12 1 14 6 13 1 15 7 14 1 16 8 15 1 17 10 16 1 @MOLECULE FDBF04488 19 19 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.4290 -4.9290 -9.9600 C.3 1 UNK -0.0623 2 C1 -2.8350 -6.3060 -10.3290 C.3 1 UNK -0.0397 3 C2 -1.5420 -6.1250 -11.1340 C.3 1 UNK -0.0268 4 C3 -1.8080 -5.4570 -12.4840 C.3 1 UNK 0.0479 5 O -3.1770 -5.5660 -12.8800 O.3 1 UNK -0.3797 6 C4 -3.7080 -6.8680 -12.6510 C.3 1 UNK 0.0479 7 C5 -3.8100 -7.1570 -11.1540 C.3 1 UNK -0.0268 8 H -4.3297 -5.0678 -9.3993 H 1 UNK 0.0232 9 H1 -3.6461 -4.3830 -10.8542 H 1 UNK 0.0232 10 H2 -2.7227 -4.3822 -9.3709 H 1 UNK 0.0232 11 H3 -2.6373 -6.8147 -9.4087 H 1 UNK 0.0300 12 H4 -0.8657 -5.5153 -10.5722 H 1 UNK 0.0290 13 H5 -1.1230 -7.0926 -11.3162 H 1 UNK 0.0290 14 H6 -1.5516 -4.4207 -12.4121 H 1 UNK 0.0560 15 H7 -1.2125 -5.9554 -13.2201 H 1 UNK 0.0560 16 H8 -3.0661 -7.5935 -13.1054 H 1 UNK 0.0560 17 H9 -4.6880 -6.9185 -13.0775 H 1 UNK 0.0560 18 H10 -3.5903 -8.1909 -10.9873 H 1 UNK 0.0290 19 H11 -4.8035 -6.9132 -10.8404 H 1 UNK 0.0290 @BOND 1 5 6 1 2 5 4 1 3 6 7 1 4 4 3 1 5 7 2 1 6 3 2 1 7 2 1 1 8 1 8 1 9 1 9 1 10 1 10 1 11 2 11 1 12 3 12 1 13 3 13 1 14 4 14 1 15 4 15 1 16 6 16 1 17 6 17 1 18 7 18 1 19 7 19 1 @MOLECULE FDBF04489 25 25 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.2280 1.2380 1.8650 C.3 1 UNK -0.0438 2 C1 1.9050 2.5080 2.3280 C.2 1 UNK -0.0765 3 C2 2.2200 2.8670 3.6020 C.2 1 UNK -0.0845 4 C3 2.8780 4.2250 3.8980 C.3 1 UNK -0.0293 5 C4 3.5170 4.9570 2.6970 C.3 1 UNK -0.0312 6 C5 2.5560 4.8550 1.5100 C.3 1 UNK -0.0439 7 C6 2.2640 3.4070 1.1490 C.3 1 UNK -0.0315 8 C7 3.7210 6.4430 3.0440 C.3 1 UNK -0.0595 9 C8 4.8880 4.3470 2.3530 C.3 1 UNK -0.0595 10 H 1.1226 1.2577 0.8004 H 1 UNK 0.0274 11 H1 0.2614 1.1636 2.3178 H 1 UNK 0.0274 12 H2 1.8209 0.3938 2.1491 H 1 UNK 0.0274 13 H3 2.0148 2.2199 4.3793 H 1 UNK 0.0572 14 H4 2.1273 4.8675 4.3085 H 1 UNK 0.0313 15 H5 3.6887 4.0084 4.5619 H 1 UNK 0.0313 16 H6 1.6375 5.3415 1.7640 H 1 UNK 0.0274 17 H7 3.0161 5.3242 0.6656 H 1 UNK 0.0274 18 H8 3.1333 3.0014 0.6750 H 1 UNK 0.0310 19 H9 1.4030 3.4251 0.5140 H 1 UNK 0.0310 20 H10 4.1636 6.9465 2.2100 H 1 UNK 0.0235 21 H11 4.3660 6.5255 3.8938 H 1 UNK 0.0235 22 H12 2.7752 6.8897 3.2694 H 1 UNK 0.0235 23 H13 5.3114 4.8683 1.5200 H 1 UNK 0.0235 24 H14 4.7660 3.3139 2.1026 H 1 UNK 0.0235 25 H15 5.5394 4.4348 3.1973 H 1 UNK 0.0235 @BOND 1 7 6 1 2 7 2 1 3 6 5 1 4 1 2 1 5 2 3 2 6 9 5 1 7 5 8 1 8 5 4 1 9 3 4 1 10 1 10 1 11 1 11 1 12 1 12 1 13 3 13 1 14 4 14 1 15 4 15 1 16 6 16 1 17 6 17 1 18 7 18 1 19 7 19 1 20 8 20 1 21 8 21 1 22 8 22 1 23 9 23 1 24 9 24 1 25 9 25 1 @MOLECULE FDBF04490 28 29 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.9080 -0.0900 1.6620 C.3 1 UNK -0.0175 2 N -0.2670 1.2450 2.0280 N.4 1 UNK 0.2292 3 C1 -1.0020 2.3640 1.3070 C.3 1 UNK -0.0175 4 C2 -1.0280 2.1410 -0.2220 C.3 1 UNK 0.0524 5 N1 -1.6390 0.8300 -0.5390 N.pl3 1 UNK -0.3197 6 C3 -0.9690 -0.3110 0.1290 C.3 1 UNK 0.0524 7 O -3.8440 2.6720 -4.4780 O.3 1 UNK -0.5067 8 C4 -2.4010 0.6550 -1.6950 C.ar 1 UNK 0.0335 9 C5 -2.8990 -0.5970 -2.0940 C.ar 1 UNK -0.0404 10 C6 -3.7790 -0.7500 -3.1790 C.ar 1 UNK -0.0566 11 C7 -4.1600 0.3480 -3.9480 C.ar 1 UNK -0.0201 12 C8 -3.5750 1.5840 -3.6740 C.ar 1 UNK 0.1186 13 C9 -2.7880 1.7320 -2.5140 C.ar 1 UNK 0.0009 14 H -0.3344 -0.8793 2.1011 H 1 UNK 0.0829 15 H1 -1.9117 -0.0844 2.0327 H 1 UNK 0.0829 16 H2 -0.3296 1.3891 3.0358 H 1 UNK 0.2015 17 H3 0.7142 1.2430 1.7494 H 1 UNK 0.2015 18 H4 -2.0083 2.4064 1.6681 H 1 UNK 0.0829 19 H5 -0.4851 3.2806 1.5009 H 1 UNK 0.0829 20 H6 -1.6012 2.9183 -0.6825 H 1 UNK 0.0516 21 H7 -0.0247 2.1567 -0.5935 H 1 UNK 0.0516 22 H8 0.0264 -0.4058 -0.2520 H 1 UNK 0.0516 23 H9 -1.5285 -1.2015 -0.0680 H 1 UNK 0.0516 24 H10 -4.3678 2.5675 -5.2479 H 1 UNK 0.2921 25 H11 -2.6072 -1.4367 -1.5699 H 1 UNK 0.0636 26 H12 -4.1473 -1.6862 -3.4089 H 1 UNK 0.0619 27 H13 -4.8579 0.2489 -4.7017 H 1 UNK 0.0654 28 H14 -2.4791 2.6810 -2.2512 H 1 UNK 0.0673 @BOND 1 7 12 1 2 11 12 ar 3 11 10 ar 4 12 13 ar 5 10 9 ar 6 13 8 ar 7 9 8 ar 8 8 5 1 9 5 4 1 10 5 6 1 11 4 3 1 12 6 1 1 13 3 2 1 14 1 2 1 15 1 14 1 16 1 15 1 17 2 16 1 18 2 17 1 19 3 18 1 20 3 19 1 21 4 20 1 22 4 21 1 23 6 22 1 24 6 23 1 25 7 24 1 26 9 25 1 27 10 26 1 28 11 27 1 29 13 28 1 @MOLECULE FDBF04491 19 19 0 0 0 SMALL GASTEIGER @ATOM 1 C -6.7610 -2.1750 -7.0150 C.ar 1 UNK -0.0595 2 C1 -7.3040 -3.4160 -7.3430 C.ar 1 UNK -0.0599 3 C2 -6.5400 -4.3120 -8.1010 C.ar 1 UNK -0.0386 4 C3 -5.2290 -4.0070 -8.5090 C.ar 1 UNK 0.0575 5 C4 -4.7790 -2.7210 -8.2170 C.ar 1 UNK 0.1469 6 C5 -5.5380 -1.7950 -7.5340 C.ar 1 UNK -0.0297 7 N -3.3810 -2.4040 -8.2610 N.pl3 1 UNK 0.0582 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 -0.3451 11 C6 -3.4290 -4.9290 -9.9600 C.3 1 UNK -0.0024 12 H -7.2730 -1.5391 -6.3837 H 1 UNK 0.0618 13 H1 -8.2545 -3.6707 -7.0320 H 1 UNK 0.0618 14 H2 -6.9501 -5.2208 -8.3675 H 1 UNK 0.0637 15 H3 -5.1967 -0.8288 -7.4116 H 1 UNK 0.0641 16 H4 -4.4739 -5.9405 -8.3848 H 1 UNK 0.1458 17 H5 -3.4958 -3.9385 -10.3592 H 1 UNK 0.0425 18 H6 -3.6430 -5.6395 -10.7309 H 1 UNK 0.0425 19 H7 -2.4410 -5.0964 -9.5849 H 1 UNK 0.0425 @BOND 1 11 10 1 2 8 7 2 3 10 4 1 4 4 5 ar 5 4 3 ar 6 7 5 1 7 7 9 2 8 5 6 ar 9 3 2 ar 10 6 1 ar 11 2 1 ar 12 1 12 1 13 2 13 1 14 3 14 1 15 6 15 1 16 10 16 1 17 11 17 1 18 11 18 1 19 11 19 1 @MOLECULE FDBF04492 22 22 0 0 0 SMALL GASTEIGER @ATOM 1 N -4.4030 -5.0840 -8.8650 N.4 1 UNK 0.2187 2 C -3.4290 -4.9290 -9.9600 C.3 1 UNK -0.0324 3 C1 -2.8350 -6.3060 -10.3290 C.3 1 UNK 0.0033 4 C2 -1.5420 -6.1250 -11.1340 C.3 1 UNK -0.0217 5 C3 -1.8080 -5.4570 -12.4840 C.3 1 UNK 0.0481 6 O -3.1770 -5.5660 -12.8800 O.3 1 UNK -0.3797 7 C4 -3.7080 -6.8680 -12.6510 C.3 1 UNK 0.0481 8 C5 -3.8100 -7.1570 -11.1540 C.3 1 UNK -0.0217 9 H -4.7925 -4.1724 -8.6248 H 1 UNK 0.1994 10 H1 -3.9369 -5.4803 -8.0489 H 1 UNK 0.1994 11 H2 -5.1538 -5.7066 -9.1634 H 1 UNK 0.1994 12 H3 -3.9190 -4.5126 -10.8152 H 1 UNK 0.0816 13 H4 -2.6416 -4.2774 -9.6434 H 1 UNK 0.0816 14 H5 -2.6373 -6.8147 -9.4087 H 1 UNK 0.0354 15 H6 -0.8657 -5.5153 -10.5722 H 1 UNK 0.0292 16 H7 -1.1230 -7.0926 -11.3162 H 1 UNK 0.0292 17 H8 -1.5516 -4.4207 -12.4121 H 1 UNK 0.0560 18 H9 -1.2125 -5.9554 -13.2201 H 1 UNK 0.0560 19 H10 -3.0661 -7.5935 -13.1054 H 1 UNK 0.0560 20 H11 -4.6880 -6.9185 -13.0775 H 1 UNK 0.0560 21 H12 -3.5903 -8.1909 -10.9873 H 1 UNK 0.0292 22 H13 -4.8035 -6.9132 -10.8404 H 1 UNK 0.0292 @BOND 1 6 7 1 2 6 5 1 3 7 8 1 4 5 4 1 5 8 3 1 6 4 3 1 7 3 2 1 8 2 1 1 9 1 9 1 10 1 10 1 11 1 11 1 12 2 12 1 13 2 13 1 14 3 14 1 15 4 15 1 16 4 16 1 17 5 17 1 18 5 18 1 19 7 19 1 20 7 20 1 21 8 21 1 22 8 22 1 @MOLECULE FDBF04495 31 32 0 0 0 SMALL GASTEIGER @ATOM 1 O -3.8440 2.6720 -4.4780 O.3 1 UNK -0.5067 2 C -0.9080 -0.0900 1.6620 C.3 1 UNK -0.0160 3 N -0.2670 1.2450 2.0280 N.4 1 UNK 0.2353 4 C1 -1.0020 2.3640 1.3070 C.3 1 UNK -0.0160 5 C2 -1.0280 2.1410 -0.2220 C.3 1 UNK 0.0525 6 N1 -1.6390 0.8300 -0.5390 N.pl3 1 UNK -0.3197 7 C3 -0.9690 -0.3110 0.1290 C.3 1 UNK 0.0525 8 C4 -2.4010 0.6550 -1.6950 C.ar 1 UNK 0.0335 9 C5 -2.8990 -0.5970 -2.0940 C.ar 1 UNK -0.0404 10 C6 -3.7790 -0.7500 -3.1790 C.ar 1 UNK -0.0566 11 C7 -4.1600 0.3480 -3.9480 C.ar 1 UNK -0.0201 12 C8 -3.5750 1.5840 -3.6740 C.ar 1 UNK 0.1186 13 C9 -2.7880 1.7320 -2.5140 C.ar 1 UNK 0.0009 14 C10 1.2280 1.2380 1.8650 C.3 1 UNK -0.0430 15 H -4.3678 2.5675 -5.2479 H 1 UNK 0.2921 16 H1 -0.3344 -0.8793 2.1011 H 1 UNK 0.0830 17 H2 -1.9117 -0.0844 2.0327 H 1 UNK 0.0830 18 H3 -0.3770 1.4198 3.0269 H 1 UNK 0.2032 19 H4 -2.0083 2.4064 1.6681 H 1 UNK 0.0830 20 H5 -0.4851 3.2806 1.5009 H 1 UNK 0.0830 21 H6 -1.6012 2.9183 -0.6825 H 1 UNK 0.0516 22 H7 -0.0247 2.1567 -0.5935 H 1 UNK 0.0516 23 H8 0.0264 -0.4058 -0.2520 H 1 UNK 0.0516 24 H9 -1.5285 -1.2015 -0.0680 H 1 UNK 0.0516 25 H10 -2.6072 -1.4367 -1.5699 H 1 UNK 0.0636 26 H11 -4.1473 -1.6862 -3.4089 H 1 UNK 0.0619 27 H12 -4.8579 0.2489 -4.7017 H 1 UNK 0.0654 28 H13 -2.4791 2.6810 -2.2512 H 1 UNK 0.0673 29 H14 1.4741 1.0604 0.8389 H 1 UNK 0.0778 30 H15 1.6493 0.4640 2.4719 H 1 UNK 0.0778 31 H16 1.6243 2.1846 2.1682 H 1 UNK 0.0778 @BOND 1 1 12 1 2 11 12 ar 3 11 10 ar 4 12 13 ar 5 10 9 ar 6 13 8 ar 7 9 8 ar 8 8 6 1 9 6 5 1 10 6 7 1 11 5 4 1 12 7 2 1 13 4 3 1 14 2 3 1 15 14 3 1 16 1 15 1 17 2 16 1 18 2 17 1 19 3 18 1 20 4 19 1 21 4 20 1 22 5 21 1 23 5 22 1 24 7 23 1 25 7 24 1 26 9 25 1 27 10 26 1 28 11 27 1 29 13 28 1 30 14 29 1 31 14 30 1 32 14 31 1 @MOLECULE FDBF04496 22 22 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.9050 2.5080 2.3280 C.2 1 UNK -0.0879 2 C1 2.2200 2.8670 3.6020 C.2 1 UNK -0.0874 3 C2 2.8780 4.2250 3.8980 C.3 1 UNK -0.0296 4 C3 3.5170 4.9570 2.6970 C.3 1 UNK -0.0312 5 C4 2.5560 4.8550 1.5100 C.3 1 UNK -0.0442 6 C5 2.2640 3.4070 1.1490 C.3 1 UNK -0.0343 7 C6 3.7210 6.4430 3.0440 C.3 1 UNK -0.0595 8 C7 4.8880 4.3470 2.3530 C.3 1 UNK -0.0595 9 H 1.4165 1.6152 2.1569 H 1 UNK 0.0569 10 H1 2.0148 2.2199 4.3793 H 1 UNK 0.0569 11 H2 3.6454 4.0628 4.6257 H 1 UNK 0.0313 12 H3 2.0819 4.8602 4.2262 H 1 UNK 0.0313 13 H4 2.9955 5.3418 0.6646 H 1 UNK 0.0273 14 H5 1.6342 5.3239 1.7844 H 1 UNK 0.0273 15 H6 1.4445 3.3953 0.4611 H 1 UNK 0.0307 16 H7 3.1698 3.0130 0.7377 H 1 UNK 0.0307 17 H8 2.7774 6.8854 3.2865 H 1 UNK 0.0235 18 H9 4.1474 6.9502 2.2038 H 1 UNK 0.0235 19 H10 4.3800 6.5262 3.8829 H 1 UNK 0.0235 20 H11 4.7668 3.3124 2.1085 H 1 UNK 0.0235 21 H12 5.5413 4.4403 3.1952 H 1 UNK 0.0235 22 H13 5.3087 4.8643 1.5162 H 1 UNK 0.0235 @BOND 1 1 2 2 2 1 6 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 9 1 9 1 10 2 10 1 11 3 11 1 12 3 12 1 13 5 13 1 14 5 14 1 15 6 15 1 16 6 16 1 17 7 17 1 18 7 18 1 19 7 19 1 20 8 20 1 21 8 21 1 22 8 22 1